data_1a
_nottingham_internal_coll_name     AGMODT
_nottingham_internal_coll_number   19710
_nottingham_internal_coll_client   AG/MOD
_nottingham_internal_coll_type     custom
_nottingham_internal_coll_frame_method  '\w scans'
_nottingham_internal_coll_frame_time  '0.50, 2.00'
_nottingham_internal_coll_frame_width  0.50
_nottingham_internal_coll_user     pcxag13
_nottingham_internal_coll_date     12/03/2024
_nottingham_internal_coll_location  NOTTS
_nottingham_internal_coll_instrument  'XtalLAB PRO, A00000876'
_nottingham_internal_NCS_number    ?
_nottingham_internal_process_date  12/03/2024
_nottingham_internal_process_user  pcxag13
_nottingham_internal_solution_date  12/03/2024
_nottingham_internal_solution_user  pcxag13
_nottingham_internal_refinement_date  30/04/2024
_nottingham_internal_refinement_user  pcxag13/pczspa
_nottingham_internal_self_archive_date  ?
_nottingham_internal_self_validation_date  ?
_nottingham_internal_self_validation_user  ?
_nottingham_internal_validation_date  30/04/2024
_nottingham_internal_validation_user  pczspa
_nottingham_internal_archive_date  30/04/2024
_refine_special_details
;
 Before a disordered iodophenyl ring residue was included in the model a 
 large residual electron density peak of height 8.4 e%A⁻³ was observed 
 1.76 and 1.64 %A from phenyl carbon atoms C6 and C7 respectively. The 
 PLATON tools AddSymm and TwinRotMAt did not indicate the presence of 
 missed symmetry or non-merohedral twinning. The large residual electron 
 density peak could not be accounted for with a disorder component that 
 made chemical sense with respect to the main residue of the structure. 
 When the large residual electron density peak was modelled as an iodine 
 atom with a free occupancy it refined to a value of 0.07 and further 
 adjacent residual electron density peaks resembling a phenyl ring 
 overlapping phenyl ring C2-C7 became apparent in the electron density map. 
 The location of this iodophenyl fragment does not make chemical sense with 
 respect to the main residue and is unlikely to be a disorder component, 
 rather and artefact of undiagnosed twinning or whole molecule disorder. 
 Inclusion of the alternative iodophenyl residue in the model reduced the 
 value of R1 from 9.50% to 7.07% and made the displacement ellispoids of 
 the main residue more chemically congruous, hence, it was decide to keep 
 the chemically unexplained disorder component in the model. The 
 occupancies of the main residue iodophenyl atoms and minor component are 
 refined and constrained to sum to unity, giving the minor component an 
 occupancy of 0.07(1). The carbon atoms of the phenyl ring of the minor 
 component are constrained to have regular hexagonal geometry (AFIX 66) and 
 make a symmetrical bond to the minor occupancy iodine atom (SADI, FLAT). 
 The minor occupancy atoms were modelled with isotropic displacement 
 parameters, with the iodine atom fixed at a value of 0.032 (to match the 
 Ueq of the major iodine atom) and the phenyl carbon atoms all constrained 
 to refine to a common value of 0.032.

 Rigid bond and similarity restraints were applied to all isotropic and
 anisotropic displacement parameters in the structure (RIGU, SIMU).

 Conformational disorder is modelled for the tetrafluoroborate anion with
 the occupancies of the two components refined and constrained to sum to
 unity, giving values of 0.73(1) and 0.27(1) respectively. The geometries
 of the two anions were restrained to be similar (SADI) and the anisotropic
 displacement parameters of the closely overlapping fluorine and boron
 atoms constrained to be identical (EADP).
;
_audit_creation_date               2024-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C27 H23 I O2 P, B F4'
_chemical_formula_sum              'C27 H23 B F4 I O2 P'
_chemical_formula_weight           624.13
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C27 H23 B F4 I O2 P'
_chemical_oxdiff_usercomment      
 'AGMODT #19710 MM-1007 AJG/MOD fomblin oil on micromount'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     12.4385(4)
_cell_length_b                     13.1266(4)
_cell_length_c                     16.0230(6)
_cell_angle_alpha                  90
_cell_angle_beta                   91.027(3)
_cell_angle_gamma                  90
_cell_volume                       2615.74(15)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      21198
_cell_measurement_temperature      120(2)
_cell_measurement_theta_max        75.1520
_cell_measurement_theta_min        4.3400
_shelx_estimated_absorpt_T_max     0.741
_shelx_estimated_absorpt_T_min     0.237
_exptl_absorpt_coefficient_mu      10.653
_exptl_absorpt_correction_T_max    0.859
_exptl_absorpt_correction_T_min    0.337
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.63a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.585
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1240
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 -1 10 0.0315
 0 1 -10 0.0145
 4 -6 5 0.0904
 -4 6 -5 0.0594
 -8 0 -2 0.0256
 8 0 2 0.0360
 0 8 -4 0.0621
 -1 0 10 0.0217
 1 0 -10 0.0097
 -3 -8 2 0.0886

_exptl_crystal_size_max            0.19
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.03
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -0.0187 -1.0015 10.0434 -0.0186 -0.8223 -0.5203
 0.0187 1.0015 -10.0434 0.0186 0.8223 0.5203
 3.9763 -5.9999 5.0613 -0.0147 -0.0545 -0.9902
 -3.9763 5.9999 -5.0613 0.0147 0.0545 0.9902
 -7.9676 0.0016 -2.0697 -0.7901 -0.1203 0.6175
 7.9676 -0.0016 2.0697 0.7901 0.1203 -0.6175
 0.0074 7.9986 -4.0296 0.5535 0.0381 0.8505
 -1.0151 -0.0016 10.0341 -0.0442 -0.8971 -0.3695
 1.0151 0.0016 -10.0341 0.0442 0.8971 0.3695
 -2.9929 -7.9978 1.9983 -0.8564 0.0243 -0.5645

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0703
_diffrn_reflns_av_unetI/netI       0.0373
_diffrn_reflns_Laue_measured_fraction_full  0.992
_diffrn_reflns_Laue_measured_fraction_max  0.963
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         20
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              25908
_diffrn_reflns_point_group_measured_fraction_full  0.992
_diffrn_reflns_point_group_measured_fraction_max  0.963
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           76.264
_diffrn_reflns_theta_min           4.354
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        120(2)
_diffrn_crystal_treatment          'flash frozen in gaseous N2'
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   5.8140
_diffrn_detector_type              'PILATUS3 R 200K Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full  0.992
_diffrn_measured_fraction_theta_max  0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -65.00 -22.00   0.50    0.50    --    0.00 -38.00 -30.00   86
  2  ω    -27.00  32.00   0.50    0.50    --    0.00 -82.00  30.00  118
  3  ω    -31.00  33.00   0.50    0.50    --    0.00 -82.00 -30.00  128
  4  ω    -31.00  -5.00   0.50    0.50    --    0.00 -82.00  90.00   52
  5  ω    -86.00  22.00   0.50    0.50    --    0.00 -38.00-120.00  216
  6  ω    -44.00 -18.00   0.50    0.50    --    0.00 -77.00-180.00   52
  7  ω    -13.00  23.00   0.50    0.50    --    0.00 -38.00 -30.00   72
  8  ω      6.00  31.00   0.50    0.50    --    0.00 -77.00-180.00   50
  9  ω    -88.00  23.00   0.50    0.50    --    0.00 -38.00 120.00  222
 10  ω     -1.00  33.00   0.50    0.50    --    0.00 -82.00  90.00   68
 11  ω    108.00 187.00   0.50    2.00    --   97.40  50.00 -85.78  158
 12  ω    126.00 184.00   0.50    2.00    --   97.40  56.00 132.89  116
 13  ω     72.00  98.00   0.50    2.00    --   97.40  57.00 -33.16   52
 14  ω     73.00 100.00   0.50    2.00    --   97.40  52.00-175.25   54
 15  ω     72.00 105.00   0.50    2.00    --   97.40  56.00 132.89   66
 16  ω     73.00  99.00   0.50    2.00    --   97.40  50.00 -85.78   52
 17  ω     73.00 131.00   0.50    2.00    --   97.40  49.00 -53.54  116
 18  ω     73.00 108.00   0.50    2.00    --   97.40  54.00-147.45   70
 19  ω    138.00 164.00   0.50    2.00    --   97.40  61.00  60.00   52
 20  ω     71.00 129.00   0.50    2.00    --   97.40  61.00  60.00  116
 21  ω     45.00 120.00   0.50    2.00    --   97.40 -82.00 150.00  150
 22  ω     42.00 119.00   0.50    2.00    --   97.40 -82.00 -30.00  154
 23  ω     71.00 110.00   0.50    2.00    --   97.40  61.00   0.00   78
 24  ω    158.00 187.00   0.50    2.00    --   97.40  61.00   0.00   58
 25  ω     71.00  97.00   0.50    2.00    --   97.40  61.00-150.00   52
 26  ω     71.00  97.00   0.50    2.00    --   97.40  61.00  30.00   52
 27  ω     77.00 104.00   0.50    2.00    --   97.40  45.00   0.00   54
 28  ω      8.00 123.00   0.50    2.00    --   97.40 -82.00 -90.00  230
 29  ω    138.00 184.00   0.50    2.00    --   97.40  52.00 153.55   92
 30  ω     71.00  96.00   0.50    2.00    --   97.40  61.00 -90.00   50
 31  ω     72.00  97.00   0.50    2.00    --   97.40  56.00 121.89   50
 32  ω    127.00 187.00   0.50    2.00    --   97.40  61.00 -60.00  120
 33  ω     71.00  97.00   0.50    2.00    --   97.40  61.00 -60.00   52
 34  ω     71.00 110.00   0.50    2.00    --   97.40  61.00-120.00   78
 35  ω     41.00 119.00   0.50    2.00    --   97.40 -82.00  60.00  156
;
_diffrn_measurement_device         'κ-geometry diffractometer'
_diffrn_measurement_device_type    'XtalLAB PRO MM007, PILATUS3 R 200K'
_diffrn_measurement_method         'ω scans'
_diffrn_measurement_specimen_support  'MiTeGen micromount'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0977495000
_diffrn_orient_matrix_UB_12        0.0718714000
_diffrn_orient_matrix_UB_13        0.0054922000
_diffrn_orient_matrix_UB_21        0.0373344000
_diffrn_orient_matrix_UB_22        -0.0384074000
_diffrn_orient_matrix_UB_23        -0.0856339000
_diffrn_orient_matrix_UB_31        -0.0661841000
_diffrn_orient_matrix_UB_32        0.0844806000
_diffrn_orient_matrix_UB_33        -0.0435018000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'rotating anode'
_diffrn_source_type                'MicroMax 007 HF'
_diffrn_special_details            ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4697
_reflns_number_total               5277
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_data_collection        
 'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction          'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.010
_refine_diff_density_min           -2.220
_refine_diff_density_rms           0.167
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.046
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       359
_refine_ls_number_reflns           5277
_refine_ls_number_restraints       812
_refine_ls_R_factor_all            0.0744
_refine_ls_R_factor_gt             0.0686
_refine_ls_restrained_S_all        0.980
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1135P)²+15.9651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1915
_refine_ls_wR_factor_ref           0.1985
_olex2_refinement_description
;
1. Restrained distances
 I1-C2 \\sim I1A-C2A
 with sigma of 0.02
 F2-B1 \\sim F1-B1 \\sim F4-B1 \\sim F3-B1
 with sigma of 0.02
 F2-B1 \\sim F2A-B1A
 with sigma of 0.02
 F3-B1 \\sim F3A-B1A
 with sigma of 0.02
 F1-B1 \\sim F1A-B1A
 with sigma of 0.02
 B1-F4 \\sim B1A-F4A
 with sigma of 0.02
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 F2-F1 \\sim F2A-F1A
 with sigma of 0.04
 F2-F4 \\sim F2A-F4A
 with sigma of 0.04
 F3-F1 \\sim F3A-F1A
 with sigma of 0.04
 F3-F4 \\sim F3A-F4A
 with sigma of 0.04
 F1-F4 \\sim F1A-F4A
 with sigma of 0.04
 I1A-C3A \\sim I1A-C7A
 with sigma of 0.02
2. Restrained planarity
 C7A, C2A, C3A, I1A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(B1) = Uanis(B1A)
Uanis(F2) = Uanis(F2A)
Uanis(F3) = Uanis(F4A)
Uanis(F1) = Uanis(F1A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(B1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=1-FVAR(1)
 Sof(B1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=FVAR(1)
 Sof(I1A)=Sof(C7A)=Sof(H)=Sof(C6A)=Sof(HA)=Sof(C5A)=Sof(HB)=Sof(C4A)=Sof(HC)=
 Sof(C3A)=Sof(HD)=Sof(C2A)=1-FVAR(2)
 Sof(I1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(H6)=Sof(C7)=Sof(H7)=FVAR(2)
 Uiso(C7A)=Uiso(C6A)=Uiso(C5A)=Uiso(C4A)=Uiso(C3A)=Uiso(C2A)=FVAR(3)
 Fixed Uiso: I1A(0.032)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C7A(H), C6A(HA), C5A(HB), C4A(HC),
 C3A(HD)
6.b Fitted hexagon refined as free rotating group:
 C7A(C6A,C5A,C4A,C3A,C2A)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     difmap
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 I1 I 0.23061(3) 0.16833(3) 0.70207(3) 0.03162(18) Uani 0.9268(11) 1 d D U P A
 1
 B1 B 0.5589(9) 0.0763(8) 0.6933(7) 0.046(2) Uani 0.730(9) 1 d D U P B 2
 F1 F 0.4543(7) 0.1123(8) 0.6948(6) 0.058(2) Uani 0.730(9) 1 d D U P B 2
 C2 C 0.0634(6) 0.1729(6) 0.6787(5) 0.0363(15) Uani 0.9268(11) 1 d D U P A 1
 F2 F 0.5993(15) 0.0858(15) 0.6126(8) 0.060(2) Uani 0.730(9) 1 d D U P B 2
 F3 F 0.5656(8) -0.0243(6) 0.7200(6) 0.075(2) Uani 0.730(9) 1 d D U P B 2
 C3 C 0.0040(6) 0.2518(7) 0.7094(5) 0.0435(17) Uani 0.9268(11) 1 d . U P A 1
 H3 H 0.037876 0.305362 0.739902 0.052 Uiso 0.9268(11) 1 calc R U P A 1
 C4 C -0.1051(7) 0.2525(8) 0.6957(6) 0.0500(19) Uani 0.9268(11) 1 d . U P A 1
 H4 H -0.147100 0.306881 0.716769 0.060 Uiso 0.9268(11) 1 calc R U P A 1
 F4 F 0.6184(6) 0.1395(6) 0.7480(5) 0.066(2) Uani 0.730(9) 1 d D U P B 2
 C5 C -0.1551(8) 0.1735(8) 0.6507(7) 0.059(2) Uani 0.9268(11) 1 d . U P A 1
 H5 H -0.230730 0.174110 0.641522 0.070 Uiso 0.9268(11) 1 calc R U P A 1
 C6 C -0.0940(8) 0.0948(8) 0.6197(6) 0.054(2) Uani 0.9268(11) 1 d . U P A 1
 H6 H -0.127690 0.041080 0.589341 0.065 Uiso 0.9268(11) 1 calc R U P A 1
 C7 C 0.0172(7) 0.0941(7) 0.6328(5) 0.0444(17) Uani 0.9268(11) 1 d . U P A 1
 H7 H 0.060214 0.040976 0.610900 0.053 Uiso 0.9268(11) 1 calc R U P A 1
 C8 C 0.2599(6) 0.3199(5) 0.7101(4) 0.0325(13) Uani 1 1 d . U . A 1
 C9 C 0.2577(5) 0.3702(5) 0.7886(4) 0.0327(13) Uani 1 1 d . U . A 1
 O10 O 0.2930(4) 0.4581(4) 0.7992(3) 0.0406(11) Uani 1 1 d . U . A 1
 O11 O 0.2160(4) 0.3151(4) 0.8517(3) 0.0407(11) Uani 1 1 d . U . A 1
 C12 C 0.2080(8) 0.3690(7) 0.9304(5) 0.052(2) Uani 1 1 d . U . A 1
 H12A H 0.165730 0.431287 0.922033 0.079 Uiso 1 1 calc R U . A 1
 H12B H 0.280239 0.386850 0.951029 0.079 Uiso 1 1 calc R U . A 1
 H12C H 0.172722 0.325304 0.971195 0.079 Uiso 1 1 calc R U . A 1
 P13 P 0.30925(13) 0.38690(12) 0.62514(9) 0.0299(3) Uani 1 1 d . U . A 1
 C14 C 0.3114(6) 0.2992(5) 0.5386(4) 0.0330(13) Uani 1 1 d . U . A 1
 C15 C 0.3977(6) 0.2348(5) 0.5246(4) 0.0382(14) Uani 1 1 d . U . A 1
 H15 H 0.461735 0.241207 0.557379 0.046 Uiso 1 1 calc R U . A 1
 C16 C 0.3905(7) 0.1611(6) 0.4629(5) 0.0438(17) Uani 1 1 d . U . A 1
 H16 H 0.449581 0.116741 0.454081 0.053 Uiso 1 1 calc R U . A 1
 C17 C 0.2975(7) 0.1513(6) 0.4136(5) 0.0459(17) Uani 1 1 d . U . A 1
 H17 H 0.292736 0.099821 0.372030 0.055 Uiso 1 1 calc R U . A 1
 C18 C 0.2130(7) 0.2166(7) 0.4255(5) 0.052(2) Uani 1 1 d . U . A 1
 H18 H 0.150058 0.211109 0.391307 0.063 Uiso 1 1 calc R U . A 1
 C19 C 0.2191(6) 0.2910(7) 0.4875(4) 0.0434(16) Uani 1 1 d . U . A 1
 H19 H 0.160450 0.336194 0.495241 0.052 Uiso 1 1 calc R U . A 1
 C20 C 0.4422(6) 0.4341(6) 0.6482(4) 0.0363(13) Uani 1 1 d . U . A 1
 C21 C 0.4768(7) 0.5329(6) 0.6304(5) 0.0462(16) Uani 1 1 d . U . A 1
 H21 H 0.428522 0.580113 0.605008 0.055 Uiso 1 1 calc R U . A 1
 C22 C 0.5810(8) 0.5621(8) 0.6496(5) 0.058(2) Uani 1 1 d . U . A 1
 H22 H 0.603189 0.629428 0.636735 0.070 Uiso 1 1 calc R U . A 1
 C23 C 0.6530(8) 0.4971(9) 0.6864(5) 0.061(2) Uani 1 1 d . U . A 1
 H23 H 0.724573 0.518461 0.698370 0.073 Uiso 1 1 calc R U . A 1
 C24 C 0.6200(7) 0.3993(8) 0.7060(5) 0.0541(19) Uani 1 1 d . U . A 1
 H24 H 0.669587 0.354063 0.732405 0.065 Uiso 1 1 calc R U . A 1
 C25 C 0.5157(6) 0.3658(7) 0.6880(4) 0.0433(15) Uani 1 1 d . U . A 1
 H25 H 0.494073 0.298567 0.701991 0.052 Uiso 1 1 calc R U . A 1
 C26 C 0.2256(6) 0.4915(5) 0.5909(4) 0.0345(13) Uani 1 1 d . U . A 1
 C27 C 0.1323(5) 0.5183(5) 0.6316(4) 0.0343(13) Uani 1 1 d . U . A 1
 H27 H 0.112980 0.484021 0.681331 0.041 Uiso 1 1 calc R U . A 1
 C28 C 0.0674(6) 0.5950(7) 0.5994(5) 0.0476(18) Uani 1 1 d . U . A 1
 H28 H 0.003562 0.613267 0.627423 0.057 Uiso 1 1 calc R U . A 1
 C29 C 0.0944(7) 0.6448(7) 0.5277(5) 0.0511(19) Uani 1 1 d . U . A 1
 H29 H 0.049086 0.696820 0.505522 0.061 Uiso 1 1 calc R U . A 1
 C30 C 0.1893(8) 0.6186(7) 0.4872(5) 0.057(2) Uani 1 1 d . U . A 1
 H30 H 0.208276 0.653601 0.437682 0.068 Uiso 1 1 calc R U . A 1
 C31 C 0.2556(7) 0.5427(6) 0.5181(5) 0.0469(17) Uani 1 1 d . U . A 1
 H31 H 0.320206 0.525527 0.490656 0.056 Uiso 1 1 calc R U . A 1
 I1A I -0.0157(4) -0.0055(4) 0.5732(3) 0.032 Uiso 0.0732(11) 1 d D U P A -1
 B1A B 0.5364(18) 0.0613(16) 0.6855(15) 0.046(2) Uani 0.270(9) 1 d D U P B 3
 F1A F 0.474(2) 0.1392(19) 0.717(2) 0.058(2) Uani 0.270(9) 1 d D U P B 3
 F2A F 0.588(4) 0.092(4) 0.613(2) 0.060(2) Uani 0.270(9) 1 d D U P B 3
 F3A F 0.4689(17) -0.0217(15) 0.6695(14) 0.073(5) Uani 0.270(9) 1 d D U P B 3
 F4A F 0.6099(19) 0.0258(18) 0.7445(15) 0.075(2) Uani 0.270(9) 1 d D U P B 3
 C7A C 0.107(2) 0.172(3) 0.652(3) 0.031(4) Uiso 0.0732(11) 1 d DG U P A -1
 H H 0.168390 0.135674 0.634266 0.038 Uiso 0.0732(11) 1 calc R U P A -1
 C6A C 0.120(3) 0.265(3) 0.693(4) 0.031(4) Uiso 0.0732(11) 1 d G U P A -1
 HA H 0.190340 0.291249 0.703805 0.038 Uiso 0.0732(11) 1 calc R U P A -1
 C5A C 0.031(4) 0.319(2) 0.720(3) 0.031(4) Uiso 0.0732(11) 1 d G U P A -1
 HB H 0.039607 0.381929 0.747767 0.038 Uiso 0.0732(11) 1 calc R U P A -1
 C4A C -0.072(4) 0.280(3) 0.704(4) 0.031(4) Uiso 0.0732(11) 1 d G U P A -1
 HC H -0.133075 0.317035 0.722188 0.038 Uiso 0.0732(11) 1 calc R U P A -1
 C3A C -0.085(3) 0.188(3) 0.663(3) 0.031(4) Uiso 0.0732(11) 1 d DG U P A -1
 HD H -0.155027 0.161461 0.652650 0.038 Uiso 0.0732(11) 1 calc R U P A -1
 C2A C 0.005(2) 0.1339(18) 0.637(2) 0.031(4) Uiso 0.0732(11) 1 d DG U P A -1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 I1 C2 2.107(8) . ?
 I1 C8 2.026(6) . ?
 I1 C7A 1.72(4) . ?
 I1 C6A 1.87(5) . ?
 B1 F1 1.386(10) . ?
 B1 F2 1.402(10) . ?
 B1 F3 1.390(11) . ?
 B1 F4 1.407(11) . ?
 C2 C3 1.369(12) . ?
 C2 C7 1.388(11) . ?
 C2 C7A 0.70(4) . ?
 C2 C6A 1.42(3) . ?
 C2 C3A 1.87(3) . ?
 C2 C2A 1.11(3) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.371(11) . ?
 C3 C7A 1.90(4) . ?
 C3 C6A 1.48(4) . ?
 C3 C5A 0.95(3) . ?
 C3 C4A 1.02(5) . ?
 C3 C3A 1.57(3) . ?
 C3 C2A 1.94(2) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.403(15) . ?
 C4 C5A 1.93(4) . ?
 C4 C4A 0.57(4) . ?
 C4 C3A 1.03(2) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.379(15) . ?
 C5 C4A 1.93(4) . ?
 C5 C3A 0.91(4) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.395(12) . ?
 C6 I1A 1.807(12) . ?
 C6 C3A 1.41(3) . ?
 C6 C2A 1.35(3) . ?
 C7 H7 0.9500 . ?
 C7 I1A 1.667(10) . ?
 C7 C7A 1.55(2) . ?
 C7 C3A 1.84(3) . ?
 C7 C2A 0.55(2) . ?
 C8 C9 1.421(9) . ?
 C8 P13 1.742(7) . ?
 C8 C6A 1.90(4) . ?
 C9 O10 1.245(9) . ?
 C9 O11 1.353(8) . ?
 O11 C12 1.450(9) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 P13 C14 1.802(7) . ?
 P13 C20 1.799(8) . ?
 P13 C26 1.802(7) . ?
 C14 C15 1.388(9) . ?
 C14 C19 1.403(10) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.384(10) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.395(11) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.372(12) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.394(11) . ?
 C19 H19 0.9500 . ?
 C20 C21 1.397(10) . ?
 C20 C25 1.423(11) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.380(13) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.363(15) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.385(14) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.396(11) . ?
 C25 H25 0.9500 . ?
 C26 C27 1.386(9) . ?
 C26 C31 1.403(10) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.384(10) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.370(11) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.399(12) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.380(11) . ?
 C31 H31 0.9500 . ?
 I1A C2A 2.11(2) . ?
 B1A F1A 1.389(14) . ?
 B1A F2A 1.393(14) . ?
 B1A F3A 1.396(14) . ?
 B1A F4A 1.384(14) . ?
 C7A H 0.9500 . ?
 C7A C6A 1.3900 . ?
 C7A C2A 1.3900 . ?
 C6A HA 0.9500 . ?
 C6A C5A 1.3900 . ?
 C5A HB 0.9500 . ?
 C5A C4A 1.3900 . ?
 C4A HC 0.9500 . ?
 C4A C3A 1.3900 . ?
 C3A HD 0.9500 . ?
 C3A C2A 1.3900 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C8 I1 C2 99.1(3) . . ?
 C7A I1 C2 17.5(16) . . ?
 C7A I1 C8 99.0(12) . . ?
 C7A I1 C6A 45.3(11) . . ?
 C6A I1 C2 41.2(8) . . ?
 C6A I1 C8 58.0(9) . . ?
 F1 B1 F2 109.7(10) . . ?
 F1 B1 F3 111.7(9) . . ?
 F1 B1 F4 105.8(8) . . ?
 F2 B1 F4 109.3(11) . . ?
 F3 B1 F2 110.4(10) . . ?
 F3 B1 F4 109.9(9) . . ?
 C3 C2 I1 119.7(6) . . ?
 C3 C2 C7 122.2(8) . . ?
 C3 C2 C6A 64(2) . . ?
 C3 C2 C3A 55.3(8) . . ?
 C7 C2 I1 118.1(6) . . ?
 C7 C2 C6A 158(2) . . ?
 C7 C2 C3A 66.9(9) . . ?
 C7A C2 I1 48(4) . . ?
 C7A C2 C3 131(3) . . ?
 C7A C2 C7 89(2) . . ?
 C7A C2 C6A 74(2) . . ?
 C7A C2 C3A 134(4) . . ?
 C7A C2 C2A 98(3) . . ?
 C6A C2 I1 60(2) . . ?
 C6A C2 C3A 114.9(19) . . ?
 C3A C2 I1 175.0(9) . . ?
 C2A C2 I1 137.1(13) . . ?
 C2A C2 C3 102.2(13) . . ?
 C2A C2 C7 22.0(14) . . ?
 C2A C2 C6A 145(3) . . ?
 C2A C2 C3A 47.7(13) . . ?
 C2 C3 H3 120.4 . . ?
 C2 C3 C7A 16.0(13) . . ?
 C2 C3 C6A 59.4(13) . . ?
 C2 C3 C3A 78.7(10) . . ?
 C2 C3 C2A 34.0(9) . . ?
 C4 C3 C2 119.1(9) . . ?
 C4 C3 H3 120.4 . . ?
 C4 C3 C7A 126.9(11) . . ?
 C4 C3 C6A 160(2) . . ?
 C4 C3 C3A 40.4(10) . . ?
 C4 C3 C2A 85.6(10) . . ?
 C7A C3 H3 110.8 . . ?
 C7A C3 C2A 42.5(6) . . ?
 C6A C3 H3 65.1 . . ?
 C6A C3 C7A 46.5(11) . . ?
 C6A C3 C3A 131(2) . . ?
 C6A C3 C2A 88.5(16) . . ?
 C5A C3 C2 125(3) . . ?
 C5A C3 H3 23.0 . . ?
 C5A C3 C4 111(3) . . ?
 C5A C3 C7A 111(3) . . ?
 C5A C3 C6A 65(2) . . ?
 C5A C3 C4A 90(3) . . ?
 C5A C3 C3A 145(4) . . ?
 C5A C3 C2A 147(4) . . ?
 C4A C3 C2 139.0(19) . . ?
 C4A C3 H3 100.0 . . ?
 C4A C3 C4 21.5(19) . . ?
 C4A C3 C7A 143(3) . . ?
 C4A C3 C6A 148(4) . . ?
 C4A C3 C3A 61(2) . . ?
 C4A C3 C2A 105(2) . . ?
 C3A C3 H3 160.7 . . ?
 C3A C3 C7A 87.4(11) . . ?
 C3A C3 C2A 45.3(6) . . ?
 C2A C3 H3 153.3 . . ?
 C3 C4 H4 119.8 . . ?
 C3 C4 C5 120.4(9) . . ?
 C3 C4 C5A 27.4(12) . . ?
 C5 C4 H4 119.8 . . ?
 C5 C4 C5A 144.3(14) . . ?
 C5A C4 H4 94.4 . . ?
 C4A C4 C3 41(4) . . ?
 C4A C4 H4 80.5 . . ?
 C4A C4 C5 156(4) . . ?
 C4A C4 C5A 14(3) . . ?
 C4A C4 C3A 118(5) . . ?
 C3A C4 C3 80(2) . . ?
 C3A C4 H4 160.0 . . ?
 C3A C4 C5 40(2) . . ?
 C3A C4 C5A 105(3) . . ?
 C4 C5 H5 120.1 . . ?
 C4 C5 C4A 6.7(14) . . ?
 C6 C5 C4 119.8(9) . . ?
 C6 C5 H5 120.1 . . ?
 C6 C5 C4A 114.1(13) . . ?
 C4A C5 H5 125.6 . . ?
 C3A C5 C4 47.3(15) . . ?
 C3A C5 H5 167.0 . . ?
 C3A C5 C6 72.6(16) . . ?
 C3A C5 C4A 41.5(16) . . ?
 C5 C6 H6 119.9 . . ?
 C5 C6 C7 120.1(9) . . ?
 C5 C6 I1A 176.7(8) . . ?
 C5 C6 C3A 38.1(14) . . ?
 C7 C6 H6 119.9 . . ?
 C7 C6 I1A 61.1(6) . . ?
 C7 C6 C3A 82.0(15) . . ?
 I1A C6 H6 58.9 . . ?
 C3A C6 H6 158.0 . . ?
 C3A C6 I1A 142.8(15) . . ?
 C2A C6 C5 98.4(12) . . ?
 C2A C6 H6 140.9 . . ?
 C2A C6 C7 23.0(10) . . ?
 C2A C6 I1A 82.4(11) . . ?
 C2A C6 C3A 60.4(11) . . ?
 C2 C7 C6 118.4(9) . . ?
 C2 C7 H7 120.8 . . ?
 C2 C7 I1A 169.7(8) . . ?
 C2 C7 C7A 26.8(15) . . ?
 C2 C7 C3A 69.1(12) . . ?
 C6 C7 H7 120.8 . . ?
 C6 C7 I1A 71.7(6) . . ?
 C6 C7 C7A 137.5(16) . . ?
 C6 C7 C3A 49.3(12) . . ?
 I1A C7 H7 49.2 . . ?
 I1A C7 C3A 120.8(12) . . ?
 C7A C7 H7 98.7 . . ?
 C7A C7 I1A 143.7(16) . . ?
 C7A C7 C3A 90.2(11) . . ?
 C3A C7 H7 169.8 . . ?
 C2A C7 C2 49(3) . . ?
 C2A C7 C6 74(3) . . ?
 C2A C7 H7 154.9 . . ?
 C2A C7 I1A 138(3) . . ?
 C2A C7 C7A 63(2) . . ?
 C2A C7 C3A 30(2) . . ?
 C9 C8 I1 120.4(5) . . ?
 C9 C8 P13 118.0(5) . . ?
 C9 C8 C6A 105.6(15) . . ?
 P13 C8 I1 120.8(3) . . ?
 P13 C8 C6A 114.6(19) . . ?
 C6A C8 I1 56.9(14) . . ?
 O10 C9 C8 122.6(6) . . ?
 O10 C9 O11 122.2(6) . . ?
 O11 C9 C8 115.2(6) . . ?
 C9 O11 C12 114.9(6) . . ?
 O11 C12 H12A 109.5 . . ?
 O11 C12 H12B 109.5 . . ?
 O11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C8 P13 C14 106.8(3) . . ?
 C8 P13 C20 110.4(3) . . ?
 C8 P13 C26 114.4(3) . . ?
 C20 P13 C14 110.6(3) . . ?
 C20 P13 C26 108.9(3) . . ?
 C26 P13 C14 105.6(3) . . ?
 C15 C14 P13 122.4(5) . . ?
 C15 C14 C19 119.1(6) . . ?
 C19 C14 P13 118.3(5) . . ?
 C14 C15 H15 120.0 . . ?
 C16 C15 C14 120.1(7) . . ?
 C16 C15 H15 120.0 . . ?
 C15 C16 H16 119.6 . . ?
 C15 C16 C17 120.7(7) . . ?
 C17 C16 H16 119.6 . . ?
 C16 C17 H17 120.2 . . ?
 C18 C17 C16 119.6(7) . . ?
 C18 C17 H17 120.2 . . ?
 C17 C18 H18 119.9 . . ?
 C17 C18 C19 120.3(7) . . ?
 C19 C18 H18 119.9 . . ?
 C14 C19 H19 119.9 . . ?
 C18 C19 C14 120.2(7) . . ?
 C18 C19 H19 119.9 . . ?
 C21 C20 P13 124.3(6) . . ?
 C21 C20 C25 118.6(7) . . ?
 C25 C20 P13 117.1(6) . . ?
 C20 C21 H21 119.9 . . ?
 C22 C21 C20 120.2(9) . . ?
 C22 C21 H21 119.9 . . ?
 C21 C22 H22 119.0 . . ?
 C23 C22 C21 121.9(9) . . ?
 C23 C22 H22 119.0 . . ?
 C22 C23 H23 120.5 . . ?
 C22 C23 C24 118.9(9) . . ?
 C24 C23 H23 120.5 . . ?
 C23 C24 H24 119.2 . . ?
 C23 C24 C25 121.6(9) . . ?
 C25 C24 H24 119.2 . . ?
 C20 C25 H25 120.6 . . ?
 C24 C25 C20 118.7(8) . . ?
 C24 C25 H25 120.6 . . ?
 C27 C26 P13 122.2(5) . . ?
 C27 C26 C31 120.4(6) . . ?
 C31 C26 P13 117.2(5) . . ?
 C26 C27 H27 120.1 . . ?
 C28 C27 C26 119.8(6) . . ?
 C28 C27 H27 120.1 . . ?
 C27 C28 H28 119.7 . . ?
 C29 C28 C27 120.6(7) . . ?
 C29 C28 H28 119.7 . . ?
 C28 C29 H29 120.2 . . ?
 C28 C29 C30 119.5(7) . . ?
 C30 C29 H29 120.2 . . ?
 C29 C30 H30 119.5 . . ?
 C31 C30 C29 121.0(8) . . ?
 C31 C30 H30 119.5 . . ?
 C26 C31 H31 120.7 . . ?
 C30 C31 C26 118.6(7) . . ?
 C30 C31 H31 120.7 . . ?
 C6 I1A C2A 39.5(8) . . ?
 C7 I1A C6 47.2(4) . . ?
 C7 I1A C2A 10.0(9) . . ?
 F1A B1A F2A 111(2) . . ?
 F1A B1A F3A 107.6(18) . . ?
 F2A B1A F3A 111(2) . . ?
 F4A B1A F1A 111.5(19) . . ?
 F4A B1A F2A 111(2) . . ?
 F4A B1A F3A 104.5(19) . . ?
 I1 C7A C3 113(2) . . ?
 I1 C7A H 53.9 . . ?
 C2 C7A I1 115(5) . . ?
 C2 C7A C3 33(2) . . ?
 C2 C7A C7 63.8(19) . . ?
 C2 C7A H 145.8 . . ?
 C2 C7A C6A 78(2) . . ?
 C2 C7A C2A 52(2) . . ?
 C3 C7A H 167.2 . . ?
 C7 C7A I1 135(3) . . ?
 C7 C7A C3 88.2(16) . . ?
 C7 C7A H 100.5 . . ?
 C6A C7A I1 73.2(16) . . ?
 C6A C7A C3 50.7(10) . . ?
 C6A C7A C7 138.9(10) . . ?
 C6A C7A H 120.0 . . ?
 C6A C7A C2A 120.0 . . ?
 C2A C7A I1 152(3) . . ?
 C2A C7A C3 70.0(11) . . ?
 C2A C7A C7 20.7(10) . . ?
 C2A C7A H 120.0 . . ?
 I1 C6A C8 65.1(15) . . ?
 I1 C6A HA 64.1 . . ?
 C2 C6A I1 78.3(19) . . ?
 C2 C6A C3 56.3(14) . . ?
 C2 C6A C8 143(3) . . ?
 C2 C6A HA 142.5 . . ?
 C3 C6A I1 129(3) . . ?
 C3 C6A C8 156(3) . . ?
 C3 C6A HA 155.0 . . ?
 C8 C6A HA 2.2 . . ?
 C7A C6A I1 61.5(10) . . ?
 C7A C6A C2 28.7(16) . . ?
 C7A C6A C3 82.9(9) . . ?
 C7A C6A C8 119.9(18) . . ?
 C7A C6A HA 120.0 . . ?
 C7A C6A C5A 120.0 . . ?
 C5A C6A I1 156(3) . . ?
 C5A C6A C2 94.8(14) . . ?
 C5A C6A C3 38.5(10) . . ?
 C5A C6A C8 120.1(18) . . ?
 C5A C6A HA 120.0 . . ?
 C3 C5A C4 41(2) . . ?
 C3 C5A C6A 76(3) . . ?
 C3 C5A HB 157.5 . . ?
 C3 C5A C4A 47(3) . . ?
 C4 C5A HB 125.5 . . ?
 C6A C5A C4 114.5(7) . . ?
 C6A C5A HB 120.0 . . ?
 C4A C5A C4 5.7(9) . . ?
 C4A C5A C6A 120.0 . . ?
 C4A C5A HB 120.0 . . ?
 C3 C4A C5 105.0(17) . . ?
 C3 C4A C5A 43.2(16) . . ?
 C3 C4A HC 155.5 . . ?
 C3 C4A C3A 79.5(13) . . ?
 C4 C4A C3 117(4) . . ?
 C4 C4A C5 17(3) . . ?
 C4 C4A C5A 160(3) . . ?
 C4 C4A HC 79.3 . . ?
 C4 C4A C3A 41(3) . . ?
 C5 C4A HC 94.4 . . ?
 C5A C4A C5 145.4(8) . . ?
 C5A C4A HC 120.0 . . ?
 C5A C4A C3A 120.0 . . ?
 C3A C4A C5 25.7(8) . . ?
 C3A C4A HC 120.0 . . ?
 C2 C3A HD 152.5 . . ?
 C3 C3A C2 46.0(10) . . ?
 C3 C3A C7 89.9(17) . . ?
 C3 C3A HD 156.4 . . ?
 C4 C3A C2 105(3) . . ?
 C4 C3A C3 59.5(16) . . ?
 C4 C3A C6 161(3) . . ?
 C4 C3A C7 149(3) . . ?
 C4 C3A C4A 21(2) . . ?
 C4 C3A HD 99.1 . . ?
 C4 C3A C2A 141(2) . . ?
 C5 C3A C2 161(3) . . ?
 C5 C3A C3 152(2) . . ?
 C5 C3A C4 92(2) . . ?
 C5 C3A C6 69.2(19) . . ?
 C5 C3A C7 118(2) . . ?
 C5 C3A C4A 112.8(18) . . ?
 C5 C3A HD 9.6 . . ?
 C5 C3A C2A 126.8(19) . . ?
 C6 C3A C2 92.6(14) . . ?
 C6 C3A C3 139(2) . . ?
 C6 C3A C7 48.7(8) . . ?
 C6 C3A HD 62.1 . . ?
 C7 C3A C2 44.0(8) . . ?
 C7 C3A HD 110.3 . . ?
 C4A C3A C2 85.4(8) . . ?
 C4A C3A C3 39.7(14) . . ?
 C4A C3A C6 177.6(15) . . ?
 C4A C3A C7 129.3(7) . . ?
 C4A C3A HD 120.0 . . ?
 C4A C3A C2A 120.0 . . ?
 C2A C3A C2 36.1(8) . . ?
 C2A C3A C3 81.6(14) . . ?
 C2A C3A C6 57.9(10) . . ?
 C2A C3A C7 11.4(9) . . ?
 C2A C3A HD 120.0 . . ?
 C2 C2A C3 43.8(8) . . ?
 C2 C2A C6 152(3) . . ?
 C2 C2A I1A 140(2) . . ?
 C2 C2A C7A 30(2) . . ?
 C2 C2A C3A 96.2(18) . . ?
 C3 C2A I1A 169.4(17) . . ?
 C6 C2A C3 114.4(16) . . ?
 C6 C2A I1A 58.1(9) . . ?
 C6 C2A C7A 178.0(16) . . ?
 C6 C2A C3A 61.7(11) . . ?
 C7 C2A C2 109(4) . . ?
 C7 C2A C3 147(4) . . ?
 C7 C2A C6 83(3) . . ?
 C7 C2A I1A 32(2) . . ?
 C7 C2A C7A 96(3) . . ?
 C7 C2A C3A 139(3) . . ?
 C7A C2A C3 67.5(13) . . ?
 C7A C2A I1A 120.2(7) . . ?
 C3A C2A C3 53.2(14) . . ?
 C3A C2A I1A 119.8(7) . . ?
 C3A C2A C7A 120.0 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 I1 C2 C3 C4 -178.3(6) . . . . ?
 I1 C2 C3 C7A 58(5) . . . . ?
 I1 C2 C3 C6A 25(3) . . . . ?
 I1 C2 C3 C5A 29(4) . . . . ?
 I1 C2 C3 C4A 171(6) . . . . ?
 I1 C2 C3 C3A 180(2) . . . . ?
 I1 C2 C3 C2A 170.7(19) . . . . ?
 I1 C2 C7 C6 177.7(6) . . . . ?
 I1 C2 C7 I1A -15(4) . . . . ?
 I1 C2 C7 C7A -40(4) . . . . ?
 I1 C2 C7 C3A -180(2) . . . . ?
 I1 C2 C7 C2A -154(5) . . . . ?
 I1 C2 C7A C3 -96(5) . . . . ?
 I1 C2 C7A C7 130(3) . . . . ?
 I1 C2 C7A C6A -65(4) . . . . ?
 I1 C2 C7A C2A 150.3(17) . . . . ?
 I1 C2 C6A C3 -155(3) . . . . ?
 I1 C2 C6A C8 6(5) . . . . ?
 I1 C2 C6A C7A 51(5) . . . . ?
 I1 C2 C6A C5A -157(3) . . . . ?
 I1 C2 C2A C3 -168(2) . . . . ?
 I1 C2 C2A C6 147(4) . . . . ?
 I1 C2 C2A C7 35(6) . . . . ?
 I1 C2 C2A I1A 27(5) . . . . ?
 I1 C2 C2A C7A -33(4) . . . . ?
 I1 C2 C2A C3A -178(3) . . . . ?
 I1 C8 C9 O10 167.1(5) . . . . ?
 I1 C8 C9 O11 -11.7(8) . . . . ?
 I1 C8 P13 C14 5.6(5) . . . . ?
 I1 C8 P13 C20 -114.7(4) . . . . ?
 I1 C8 P13 C26 122.1(4) . . . . ?
 I1 C8 C6A C2 -6(5) . . . . ?
 I1 C8 C6A C3 131(11) . . . . ?
 I1 C8 C6A C7A -29.1(13) . . . . ?
 I1 C8 C6A C5A 153(4) . . . . ?
 I1 C7A C6A C2 -121(6) . . . . ?
 I1 C7A C6A C3 -142(4) . . . . ?
 I1 C7A C6A C8 30.1(14) . . . . ?
 I1 C7A C6A C5A -152(4) . . . . ?
 I1 C7A C2A C2 71(6) . . . . ?
 I1 C7A C2A C3 103(5) . . . . ?
 I1 C7A C2A C7 -48(5) . . . . ?
 I1 C7A C2A I1A -69(5) . . . . ?
 I1 C7A C2A C3A 111(5) . . . . ?
 I1 C6A C5A C3 -70(4) . . . . ?
 I1 C6A C5A C4 -85(3) . . . . ?
 I1 C6A C5A C4A -87(2) . . . . ?
 C2 I1 C7A C3 36(2) . . . . ?
 C2 I1 C7A C7 -77(6) . . . . ?
 C2 I1 C7A C6A 67(4) . . . . ?
 C2 I1 C7A C2A -55(6) . . . . ?
 C2 I1 C6A C3 27.1(17) . . . . ?
 C2 I1 C6A C8 -176(3) . . . . ?
 C2 I1 C6A C7A -25(3) . . . . ?
 C2 I1 C6A C5A 75(2) . . . . ?
 C2 C3 C4 C5 0.0(13) . . . . ?
 C2 C3 C4 C5A -156(4) . . . . ?
 C2 C3 C4 C4A -160(10) . . . . ?
 C2 C3 C4 C3A -3(4) . . . . ?
 C2 C3 C6A I1 -32(2) . . . . ?
 C2 C3 C6A C8 -150(11) . . . . ?
 C2 C3 C6A C7A 11.9(16) . . . . ?
 C2 C3 C6A C5A 177(3) . . . . ?
 C2 C3 C5A C4 155(4) . . . . ?
 C2 C3 C5A C6A -3(3) . . . . ?
 C2 C3 C5A C4A 156(5) . . . . ?
 C2 C3 C4A C4 26(14) . . . . ?
 C2 C3 C4A C5 14(7) . . . . ?
 C2 C3 C4A C5A -150(7) . . . . ?
 C2 C3 C4A C3A 10(4) . . . . ?
 C2 C3 C3A C4 177(3) . . . . ?
 C2 C3 C3A C5 170(12) . . . . ?
 C2 C3 C3A C6 4(6) . . . . ?
 C2 C3 C3A C7 0.6(15) . . . . ?
 C2 C3 C3A C4A -173(3) . . . . ?
 C2 C3 C3A C2A -7.2(15) . . . . ?
 C2 C7 I1A C6 -168(4) . . . . ?
 C2 C7 I1A C2A -132(8) . . . . ?
 C2 C7 C7A I1 99(7) . . . . ?
 C2 C7 C7A C3 -23(2) . . . . ?
 C2 C7 C7A C6A -22(2) . . . . ?
 C2 C7 C7A C2A -51(6) . . . . ?
 C2 C7 C3A C3 -0.6(16) . . . . ?
 C2 C7 C3A C4 -6(9) . . . . ?
 C2 C7 C3A C5 -175(6) . . . . ?
 C2 C7 C3A C6 -177(2) . . . . ?
 C2 C7 C3A C4A 4.4(16) . . . . ?
 C2 C7 C3A C2A 42(6) . . . . ?
 C2 C7 C2A C3 -30(4) . . . . ?
 C2 C7 C2A C6 -154(4) . . . . ?
 C2 C7 C2A I1A 169.9(17) . . . . ?
 C2 C7 C2A C7A 28(3) . . . . ?
 C2 C7 C2A C3A -124(7) . . . . ?
 C2 C7A C6A I1 121(6) . . . . ?
 C2 C7A C6A C3 -21(2) . . . . ?
 C2 C7A C6A C8 151(7) . . . . ?
 C2 C7A C6A C5A -32(3) . . . . ?
 C2 C7A C2A C3 32(3) . . . . ?
 C2 C7A C2A C7 -118(7) . . . . ?
 C2 C7A C2A I1A -140(4) . . . . ?
 C2 C7A C2A C3A 41(4) . . . . ?
 C2 C6A C5A C3 3(2) . . . . ?
 C2 C6A C5A C4 -13(3) . . . . ?
 C2 C6A C5A C4A -14.7(16) . . . . ?
 C2 C3A C2A C3 -8.8(19) . . . . ?
 C2 C3A C2A C6 162(4) . . . . ?
 C2 C3A C2A C7 128(7) . . . . ?
 C2 C3A C2A I1A 162(3) . . . . ?
 C2 C3A C2A C7A -19(2) . . . . ?
 C3 C2 C7 C6 -1.6(12) . . . . ?
 C3 C2 C7 I1A 166(4) . . . . ?
 C3 C2 C7 C7A 141(4) . . . . ?
 C3 C2 C7 C3A 1(2) . . . . ?
 C3 C2 C7 C2A 27(5) . . . . ?
 C3 C2 C7A I1 96(5) . . . . ?
 C3 C2 C7A C7 -134(3) . . . . ?
 C3 C2 C7A C6A 31(3) . . . . ?
 C3 C2 C7A C2A -114(5) . . . . ?
 C3 C2 C6A I1 155(3) . . . . ?
 C3 C2 C6A C8 160(7) . . . . ?
 C3 C2 C6A C7A -155(3) . . . . ?
 C3 C2 C6A C5A -1.9(17) . . . . ?
 C3 C2 C3A C4 -2(3) . . . . ?
 C3 C2 C3A C5 -164(18) . . . . ?
 C3 C2 C3A C6 -177(4) . . . . ?
 C3 C2 C3A C7 -179(2) . . . . ?
 C3 C2 C3A C4A 4.3(19) . . . . ?
 C3 C2 C3A C2A 168(3) . . . . ?
 C3 C2 C2A C6 -45(6) . . . . ?
 C3 C2 C2A C7 -157(4) . . . . ?
 C3 C2 C2A I1A -165(3) . . . . ?
 C3 C2 C2A C7A 135(4) . . . . ?
 C3 C2 C2A C3A -10(2) . . . . ?
 C3 C4 C5 C6 -0.3(14) . . . . ?
 C3 C4 C5 C4A -33(17) . . . . ?
 C3 C4 C5 C3A -4(5) . . . . ?
 C3 C4 C4A C5 46(23) . . . . ?
 C3 C4 C4A C5A 8(16) . . . . ?
 C3 C4 C4A C3A 25(15) . . . . ?
 C3 C4 C3A C2 2(2) . . . . ?
 C3 C4 C3A C5 176(4) . . . . ?
 C3 C4 C3A C6 166(18) . . . . ?
 C3 C4 C3A C7 6(9) . . . . ?
 C3 C4 C3A C4A -17(10) . . . . ?
 C3 C4 C3A C2A -7(7) . . . . ?
 C3 C7A C6A I1 142(4) . . . . ?
 C3 C7A C6A C2 21(2) . . . . ?
 C3 C7A C6A C8 172(5) . . . . ?
 C3 C7A C6A C5A -10.7(18) . . . . ?
 C3 C7A C2A C2 -32(3) . . . . ?
 C3 C7A C2A C7 -150(5) . . . . ?
 C3 C7A C2A I1A -172(2) . . . . ?
 C3 C7A C2A C3A 8.8(15) . . . . ?
 C3 C6A C5A C4 -15.8(19) . . . . ?
 C3 C6A C5A C4A -17(3) . . . . ?
 C3 C5A C4A C4 -10(21) . . . . ?
 C3 C5A C4A C5 -29(4) . . . . ?
 C3 C5A C4A C3A -23(3) . . . . ?
 C3 C4A C3A C2 -5(2) . . . . ?
 C3 C4A C3A C4 157(14) . . . . ?
 C3 C4A C3A C5 171(8) . . . . ?
 C3 C4A C3A C7 -8(2) . . . . ?
 C3 C4A C3A C2A -16(3) . . . . ?
 C3 C3A C2A C2 8.8(19) . . . . ?
 C3 C3A C2A C6 171(4) . . . . ?
 C3 C3A C2A C7 137(6) . . . . ?
 C3 C3A C2A I1A 170(2) . . . . ?
 C3 C3A C2A C7A -10.2(17) . . . . ?
 C4 C3 C6A I1 -124(5) . . . . ?
 C4 C3 C6A C2 -92(4) . . . . ?
 C4 C3 C6A C8 118(9) . . . . ?
 C4 C3 C6A C7A -80(4) . . . . ?
 C4 C3 C6A C5A 85(5) . . . . ?
 C4 C3 C5A C6A -158(3) . . . . ?
 C4 C3 C5A C4A 1(3) . . . . ?
 C4 C3 C4A C5 -13(6) . . . . ?
 C4 C3 C4A C5A -176(8) . . . . ?
 C4 C3 C4A C3A -16(10) . . . . ?
 C4 C3 C3A C2 -177(3) . . . . ?
 C4 C3 C3A C5 -8(9) . . . . ?
 C4 C3 C3A C6 -173(9) . . . . ?
 C4 C3 C3A C7 -177(5) . . . . ?
 C4 C3 C3A C4A 9(6) . . . . ?
 C4 C3 C3A C2A 175(4) . . . . ?
 C4 C5 C6 C7 -0.2(14) . . . . ?
 C4 C5 C6 C3A -3(4) . . . . ?
 C4 C5 C6 C2A -8.3(18) . . . . ?
 C4 C5 C3A C2 163(20) . . . . ?
 C4 C5 C3A C3 7(8) . . . . ?
 C4 C5 C3A C6 176(5) . . . . ?
 C4 C5 C3A C7 174(8) . . . . ?
 C4 C5 C3A C4A -5(2) . . . . ?
 C4 C5 C3A C2A -177(9) . . . . ?
 C4 C5A C4A C3 10(21) . . . . ?
 C4 C5A C4A C5 -19(19) . . . . ?
 C4 C5A C4A C3A -13(23) . . . . ?
 C4 C4A C3A C2 -162(12) . . . . ?
 C4 C4A C3A C3 -157(14) . . . . ?
 C4 C4A C3A C5 14(7) . . . . ?
 C4 C4A C3A C7 -165(12) . . . . ?
 C4 C4A C3A C2A -173(12) . . . . ?
 C4 C3A C2A C2 15(7) . . . . ?
 C4 C3A C2A C3 6(6) . . . . ?
 C4 C3A C2A C6 177(9) . . . . ?
 C4 C3A C2A C7 143(10) . . . . ?
 C4 C3A C2A I1A 177(7) . . . . ?
 C4 C3A C2A C7A -4(7) . . . . ?
 C5 C4 C4A C3 -46(23) . . . . ?
 C5 C4 C4A C5A -39(39) . . . . ?
 C5 C4 C4A C3A -21(9) . . . . ?
 C5 C4 C3A C2 -174(7) . . . . ?
 C5 C4 C3A C3 -176(4) . . . . ?
 C5 C4 C3A C6 -11(14) . . . . ?
 C5 C4 C3A C7 -170(13) . . . . ?
 C5 C4 C3A C4A 167(6) . . . . ?
 C5 C4 C3A C2A 177(11) . . . . ?
 C5 C6 C7 C2 1.1(13) . . . . ?
 C5 C6 C7 I1A -176.5(9) . . . . ?
 C5 C6 C7 C7A -23(3) . . . . ?
 C5 C6 C7 C3A -2(3) . . . . ?
 C5 C6 C7 C2A -21(4) . . . . ?
 C5 C6 C3A C2 176(5) . . . . ?
 C5 C6 C3A C3 173(9) . . . . ?
 C5 C6 C3A C4 11(15) . . . . ?
 C5 C6 C3A C7 178(4) . . . . ?
 C5 C6 C3A C2A -174(4) . . . . ?
 C5 C6 C2A C2 44(6) . . . . ?
 C5 C6 C2A C3 12(2) . . . . ?
 C5 C6 C2A C7 162(3) . . . . ?
 C5 C6 C2A I1A -176.8(8) . . . . ?
 C5 C6 C2A C3A 4(2) . . . . ?
 C5 C4A C3A C2 -176(6) . . . . ?
 C5 C4A C3A C3 -171(8) . . . . ?
 C5 C4A C3A C4 -14(7) . . . . ?
 C5 C4A C3A C7 -179(7) . . . . ?
 C5 C4A C3A C2A 173(6) . . . . ?
 C5 C3A C2A C2 -169(7) . . . . ?
 C5 C3A C2A C3 -178(8) . . . . ?
 C5 C3A C2A C6 -7(5) . . . . ?
 C5 C3A C2A C7 -41(8) . . . . ?
 C5 C3A C2A I1A -8(7) . . . . ?
 C5 C3A C2A C7A 172(7) . . . . ?
 C6 C5 C3A C2 -14(16) . . . . ?
 C6 C5 C3A C3 -170(13) . . . . ?
 C6 C5 C3A C4 -176(5) . . . . ?
 C6 C5 C3A C7 -2(3) . . . . ?
 C6 C5 C3A C4A 179(3) . . . . ?
 C6 C5 C3A C2A 6(4) . . . . ?
 C6 C7 I1A C2A 37(5) . . . . ?
 C6 C7 C7A I1 152(2) . . . . ?
 C6 C7 C7A C2 53(6) . . . . ?
 C6 C7 C7A C3 30(4) . . . . ?
 C6 C7 C7A C6A 31(5) . . . . ?
 C6 C7 C7A C2A 2(3) . . . . ?
 C6 C7 C3A C2 177(2) . . . . ?
 C6 C7 C3A C3 177(4) . . . . ?
 C6 C7 C3A C4 171(11) . . . . ?
 C6 C7 C3A C5 3(4) . . . . ?
 C6 C7 C3A C4A -178(3) . . . . ?
 C6 C7 C3A C2A -141(6) . . . . ?
 C6 C7 C2A C2 154(4) . . . . ?
 C6 C7 C2A C3 124(7) . . . . ?
 C6 C7 C2A I1A -36(5) . . . . ?
 C6 C7 C2A C7A -178(2) . . . . ?
 C6 C7 C2A C3A 30(4) . . . . ?
 C6 C3A C2A C2 -162(4) . . . . ?
 C6 C3A C2A C3 -171(4) . . . . ?
 C6 C3A C2A C7 -34(5) . . . . ?
 C6 C3A C2A I1A -1(2) . . . . ?
 C6 C3A C2A C7A 179(3) . . . . ?
 C7 C2 C3 C4 1.0(12) . . . . ?
 C7 C2 C3 C7A -122(5) . . . . ?
 C7 C2 C3 C6A -155(3) . . . . ?
 C7 C2 C3 C5A -152(4) . . . . ?
 C7 C2 C3 C4A -10(6) . . . . ?
 C7 C2 C3 C3A -1(2) . . . . ?
 C7 C2 C3 C2A -10.0(19) . . . . ?
 C7 C2 C7A I1 -130(3) . . . . ?
 C7 C2 C7A C3 134(3) . . . . ?
 C7 C2 C7A C6A 165.2(15) . . . . ?
 C7 C2 C7A C2A 20(2) . . . . ?
 C7 C2 C6A I1 -93(5) . . . . ?
 C7 C2 C6A C3 113(5) . . . . ?
 C7 C2 C6A C8 -87(9) . . . . ?
 C7 C2 C6A C7A -42(4) . . . . ?
 C7 C2 C6A C5A 111(5) . . . . ?
 C7 C2 C3A C3 179(2) . . . . ?
 C7 C2 C3A C4 177(5) . . . . ?
 C7 C2 C3A C5 15(16) . . . . ?
 C7 C2 C3A C6 2.1(18) . . . . ?
 C7 C2 C3A C4A -176.6(12) . . . . ?
 C7 C2 C3A C2A -13(2) . . . . ?
 C7 C2 C2A C3 157(4) . . . . ?
 C7 C2 C2A C6 111(9) . . . . ?
 C7 C2 C2A I1A -8.3(15) . . . . ?
 C7 C2 C2A C7A -68(7) . . . . ?
 C7 C2 C2A C3A 147(5) . . . . ?
 C7 C6 I1A C2A -9.4(16) . . . . ?
 C7 C6 C3A C2 -1.9(17) . . . . ?
 C7 C6 C3A C3 -5(6) . . . . ?
 C7 C6 C3A C4 -166(18) . . . . ?
 C7 C6 C3A C5 -178(4) . . . . ?
 C7 C6 C3A C2A 8.5(15) . . . . ?
 C7 C6 C2A C2 -117(9) . . . . ?
 C7 C6 C2A C3 -150(5) . . . . ?
 C7 C6 C2A I1A 21(3) . . . . ?
 C7 C6 C2A C3A -158(4) . . . . ?
 C7 C7A C6A I1 141(5) . . . . ?
 C7 C7A C6A C2 20(2) . . . . ?
 C7 C7A C6A C3 0(2) . . . . ?
 C7 C7A C6A C8 171(5) . . . . ?
 C7 C7A C6A C5A -11(2) . . . . ?
 C7 C7A C2A C2 118(7) . . . . ?
 C7 C7A C2A C3 150(5) . . . . ?
 C7 C7A C2A I1A -22(3) . . . . ?
 C7 C7A C2A C3A 159(4) . . . . ?
 C7 C3A C2A C2 -128(7) . . . . ?
 C7 C3A C2A C3 -137(6) . . . . ?
 C7 C3A C2A C6 34(5) . . . . ?
 C7 C3A C2A I1A 34(4) . . . . ?
 C7 C3A C2A C7A -147(6) . . . . ?
 C8 I1 C7A C2 -92(4) . . . . ?
 C8 I1 C7A C3 -56(3) . . . . ?
 C8 I1 C7A C7 -169(4) . . . . ?
 C8 I1 C7A C6A -24.4(11) . . . . ?
 C8 I1 C7A C2A -147(4) . . . . ?
 C8 I1 C6A C2 176(3) . . . . ?
 C8 I1 C6A C3 -157(5) . . . . ?
 C8 I1 C6A C7A 151.3(12) . . . . ?
 C8 I1 C6A C5A -108(3) . . . . ?
 C8 C9 O11 C12 -176.5(6) . . . . ?
 C8 P13 C14 C15 -86.3(7) . . . . ?
 C8 P13 C14 C19 88.9(6) . . . . ?
 C8 P13 C20 C21 -134.8(6) . . . . ?
 C8 P13 C20 C25 44.5(6) . . . . ?
 C8 P13 C26 C27 2.5(7) . . . . ?
 C8 P13 C26 C31 -174.3(6) . . . . ?
 C8 C6A C5A C3 -165(5) . . . . ?
 C8 C6A C5A C4 179(4) . . . . ?
 C8 C6A C5A C4A 177(4) . . . . ?
 C9 C8 P13 C14 175.4(5) . . . . ?
 C9 C8 P13 C20 55.1(6) . . . . ?
 C9 C8 P13 C26 -68.1(7) . . . . ?
 C9 C8 C6A I1 -116.4(10) . . . . ?
 C9 C8 C6A C2 -123(6) . . . . ?
 C9 C8 C6A C3 14(10) . . . . ?
 C9 C8 C6A C7A -145.6(16) . . . . ?
 C9 C8 C6A C5A 37(4) . . . . ?
 O10 C9 O11 C12 4.7(10) . . . . ?
 P13 C8 C9 O10 -2.7(9) . . . . ?
 P13 C8 C9 O11 178.4(5) . . . . ?
 P13 C8 C6A I1 111.9(12) . . . . ?
 P13 C8 C6A C2 106(6) . . . . ?
 P13 C8 C6A C3 -118(10) . . . . ?
 P13 C8 C6A C7A 83(2) . . . . ?
 P13 C8 C6A C5A -95(3) . . . . ?
 P13 C14 C15 C16 172.8(6) . . . . ?
 P13 C14 C19 C18 -173.2(7) . . . . ?
 P13 C20 C21 C22 -179.3(6) . . . . ?
 P13 C20 C25 C24 179.3(5) . . . . ?
 P13 C26 C27 C28 -175.8(6) . . . . ?
 P13 C26 C31 C30 175.7(7) . . . . ?
 C14 P13 C20 C21 107.2(6) . . . . ?
 C14 P13 C20 C25 -73.5(6) . . . . ?
 C14 P13 C26 C27 119.7(6) . . . . ?
 C14 P13 C26 C31 -57.1(7) . . . . ?
 C14 C15 C16 C17 0.7(12) . . . . ?
 C15 C14 C19 C18 2.2(12) . . . . ?
 C15 C16 C17 C18 1.1(13) . . . . ?
 C16 C17 C18 C19 -1.3(14) . . . . ?
 C17 C18 C19 C14 -0.4(14) . . . . ?
 C19 C14 C15 C16 -2.3(11) . . . . ?
 C20 P13 C14 C15 33.9(7) . . . . ?
 C20 P13 C14 C19 -150.9(6) . . . . ?
 C20 P13 C26 C27 -121.5(6) . . . . ?
 C20 P13 C26 C31 61.7(7) . . . . ?
 C20 C21 C22 C23 -0.3(12) . . . . ?
 C21 C20 C25 C24 -1.4(10) . . . . ?
 C21 C22 C23 C24 -0.8(12) . . . . ?
 C22 C23 C24 C25 0.9(12) . . . . ?
 C23 C24 C25 C20 0.2(11) . . . . ?
 C25 C20 C21 C22 1.4(10) . . . . ?
 C26 P13 C14 C15 151.5(6) . . . . ?
 C26 P13 C14 C19 -33.3(7) . . . . ?
 C26 P13 C20 C21 -8.4(7) . . . . ?
 C26 P13 C20 C25 170.9(5) . . . . ?
 C26 C27 C28 C29 0.1(13) . . . . ?
 C27 C26 C31 C30 -1.2(12) . . . . ?
 C27 C28 C29 C30 -0.8(14) . . . . ?
 C28 C29 C30 C31 0.5(15) . . . . ?
 C29 C30 C31 C26 0.5(15) . . . . ?
 C31 C26 C27 C28 1.0(11) . . . . ?
 I1A C6 C7 C2 177.7(9) . . . . ?
 I1A C6 C7 C7A 154(3) . . . . ?
 I1A C6 C7 C3A 175(3) . . . . ?
 I1A C6 C7 C2A 156(4) . . . . ?
 I1A C6 C3A C2 -9(5) . . . . ?
 I1A C6 C3A C3 -13(9) . . . . ?
 I1A C6 C3A C4 -174(15) . . . . ?
 I1A C6 C3A C5 174.9(13) . . . . ?
 I1A C6 C3A C7 -8(4) . . . . ?
 I1A C6 C3A C2A 1(4) . . . . ?
 I1A C6 C2A C2 -139(6) . . . . ?
 I1A C6 C2A C3 -172(2) . . . . ?
 I1A C6 C2A C7 -21(3) . . . . ?
 I1A C6 C2A C3A -179(2) . . . . ?
 I1A C7 C7A I1 -73(6) . . . . ?
 I1A C7 C7A C2 -172.6(17) . . . . ?
 I1A C7 C7A C3 164.7(15) . . . . ?
 I1A C7 C7A C6A 165.1(18) . . . . ?
 I1A C7 C7A C2A 137(5) . . . . ?
 I1A C7 C3A C2 -177.0(10) . . . . ?
 I1A C7 C3A C3 -177.6(12) . . . . ?
 I1A C7 C3A C4 177(9) . . . . ?
 I1A C7 C3A C5 8(6) . . . . ?
 I1A C7 C3A C6 6(3) . . . . ?
 I1A C7 C3A C4A -172.5(14) . . . . ?
 I1A C7 C3A C2A -135(6) . . . . ?
 I1A C7 C2A C2 -169.9(17) . . . . ?
 I1A C7 C2A C3 160(3) . . . . ?
 I1A C7 C2A C6 36(5) . . . . ?
 I1A C7 C2A C7A -142(4) . . . . ?
 I1A C7 C2A C3A 66(8) . . . . ?
 C7A I1 C6A C2 25(3) . . . . ?
 C7A I1 C6A C3 52(4) . . . . ?
 C7A I1 C6A C8 -151.3(12) . . . . ?
 C7A I1 C6A C5A 100(2) . . . . ?
 C7A C2 C3 C4 123(5) . . . . ?
 C7A C2 C3 C6A -33(3) . . . . ?
 C7A C2 C3 C5A -30(5) . . . . ?
 C7A C2 C3 C4A 113(6) . . . . ?
 C7A C2 C3 C3A 122(5) . . . . ?
 C7A C2 C3 C2A 112(6) . . . . ?
 C7A C2 C7 C6 -142(4) . . . . ?
 C7A C2 C7 I1A 25(6) . . . . ?
 C7A C2 C7 C3A -140(4) . . . . ?
 C7A C2 C7 C2A -114(7) . . . . ?
 C7A C2 C6A I1 -51(5) . . . . ?
 C7A C2 C6A C3 155(3) . . . . ?
 C7A C2 C6A C8 -45(9) . . . . ?
 C7A C2 C6A C5A 153(3) . . . . ?
 C7A C2 C3A C3 -116(4) . . . . ?
 C7A C2 C3A C4 -119(6) . . . . ?
 C7A C2 C3A C5 79(17) . . . . ?
 C7A C2 C3A C6 67(5) . . . . ?
 C7A C2 C3A C7 64(4) . . . . ?
 C7A C2 C3A C4A -112(4) . . . . ?
 C7A C2 C3A C2A 52(3) . . . . ?
 C7A C2 C2A C3 -135(4) . . . . ?
 C7A C2 C2A C6 179(5) . . . . ?
 C7A C2 C2A C7 68(7) . . . . ?
 C7A C2 C2A I1A 60(6) . . . . ?
 C7A C2 C2A C3A -146(3) . . . . ?
 C7A C3 C4 C5 17(2) . . . . ?
 C7A C3 C4 C5A -140(5) . . . . ?
 C7A C3 C4 C4A -144(10) . . . . ?
 C7A C3 C4 C3A 14(5) . . . . ?
 C7A C3 C6A I1 -44(3) . . . . ?
 C7A C3 C6A C2 -11.9(16) . . . . ?
 C7A C3 C6A C8 -162(10) . . . . ?
 C7A C3 C6A C5A 165(2) . . . . ?
 C7A C3 C5A C4 147(3) . . . . ?
 C7A C3 C5A C6A -11.5(18) . . . . ?
 C7A C3 C5A C4A 148(5) . . . . ?
 C7A C3 C4A C4 51(13) . . . . ?
 C7A C3 C4A C5 39(7) . . . . ?
 C7A C3 C4A C5A -125(7) . . . . ?
 C7A C3 C4A C3A 35(5) . . . . ?
 C7A C3 C3A C2 13.6(16) . . . . ?
 C7A C3 C3A C4 -169(4) . . . . ?
 C7A C3 C3A C5 -177(13) . . . . ?
 C7A C3 C3A C6 18(6) . . . . ?
 C7A C3 C3A C7 14(2) . . . . ?
 C7A C3 C3A C4A -160(3) . . . . ?
 C7A C3 C3A C2A 6.4(10) . . . . ?
 C7A C7 I1A C6 -149(4) . . . . ?
 C7A C7 I1A C2A -113(7) . . . . ?
 C7A C7 C3A C2 -17(2) . . . . ?
 C7A C7 C3A C3 -17(3) . . . . ?
 C7A C7 C3A C4 -23(9) . . . . ?
 C7A C7 C3A C5 168(6) . . . . ?
 C7A C7 C3A C6 166(3) . . . . ?
 C7A C7 C3A C4A -12(3) . . . . ?
 C7A C7 C3A C2A 25(4) . . . . ?
 C7A C7 C2A C2 -28(3) . . . . ?
 C7A C7 C2A C3 -57(6) . . . . ?
 C7A C7 C2A C6 178(2) . . . . ?
 C7A C7 C2A I1A 142(4) . . . . ?
 C7A C7 C2A C3A -152(5) . . . . ?
 C7A C6A C5A C3 17(3) . . . . ?
 C7A C6A C5A C4 1(3) . . . . ?
 C7A C6A C5A C4A 0.0 . . . . ?
 C6A I1 C7A C2 -67(4) . . . . ?
 C6A I1 C7A C3 -32(3) . . . . ?
 C6A I1 C7A C7 -144(3) . . . . ?
 C6A I1 C7A C2A -123(3) . . . . ?
 C6A C2 C3 C4 156(3) . . . . ?
 C6A C2 C3 C7A 33(3) . . . . ?
 C6A C2 C3 C5A 3(3) . . . . ?
 C6A C2 C3 C4A 146(6) . . . . ?
 C6A C2 C3 C3A 154(3) . . . . ?
 C6A C2 C3 C2A 145(4) . . . . ?
 C6A C2 C7 C6 -102(5) . . . . ?
 C6A C2 C7 I1A 65(7) . . . . ?
 C6A C2 C7 C7A 40(4) . . . . ?
 C6A C2 C7 C3A -100(5) . . . . ?
 C6A C2 C7 C2A -74(7) . . . . ?
 C6A C2 C7A I1 65(4) . . . . ?
 C6A C2 C7A C3 -31(3) . . . . ?
 C6A C2 C7A C7 -165.2(15) . . . . ?
 C6A C2 C7A C2A -145(3) . . . . ?
 C6A C2 C3A C3 -25(3) . . . . ?
 C6A C2 C3A C4 -28(5) . . . . ?
 C6A C2 C3A C5 170(17) . . . . ?
 C6A C2 C3A C6 158(3) . . . . ?
 C6A C2 C3A C7 155(3) . . . . ?
 C6A C2 C3A C4A -21(2) . . . . ?
 C6A C2 C3A C2A 143(4) . . . . ?
 C6A C2 C2A C3 -62(5) . . . . ?
 C6A C2 C2A C6 -108(7) . . . . ?
 C6A C2 C2A C7 141(4) . . . . ?
 C6A C2 C2A I1A 132(4) . . . . ?
 C6A C2 C2A C7A 73(6) . . . . ?
 C6A C2 C2A C3A -73(5) . . . . ?
 C6A C3 C4 C5 80(4) . . . . ?
 C6A C3 C4 C5A -76(5) . . . . ?
 C6A C3 C4 C4A -81(11) . . . . ?
 C6A C3 C4 C3A 77(6) . . . . ?
 C6A C3 C5A C4 158(3) . . . . ?
 C6A C3 C5A C4A 160(3) . . . . ?
 C6A C3 C4A C4 139(7) . . . . ?
 C6A C3 C4A C5 126(4) . . . . ?
 C6A C3 C4A C5A -37(3) . . . . ?
 C6A C3 C4A C3A 123(5) . . . . ?
 C6A C3 C3A C2 30(3) . . . . ?
 C6A C3 C3A C4 -153(4) . . . . ?
 C6A C3 C3A C5 -161(11) . . . . ?
 C6A C3 C3A C6 34(8) . . . . ?
 C6A C3 C3A C7 30(4) . . . . ?
 C6A C3 C3A C4A -144(5) . . . . ?
 C6A C3 C3A C2A 22(3) . . . . ?
 C6A C8 C9 O10 -132.4(18) . . . . ?
 C6A C8 C9 O11 48.7(19) . . . . ?
 C6A C8 P13 C14 -59.2(14) . . . . ?
 C6A C8 P13 C20 -179.5(13) . . . . ?
 C6A C8 P13 C26 57.3(14) . . . . ?
 C6A C7A C2A C2 -41(4) . . . . ?
 C6A C7A C2A C3 -8.8(15) . . . . ?
 C6A C7A C2A C7 -159(4) . . . . ?
 C6A C7A C2A I1A 179.4(18) . . . . ?
 C6A C7A C2A C3A 0.0 . . . . ?
 C6A C5A C4A C3 23(3) . . . . ?
 C6A C5A C4A C4 13(23) . . . . ?
 C6A C5A C4A C5 -5(5) . . . . ?
 C6A C5A C4A C3A 0.0 . . . . ?
 C5A C3 C4 C5 156(3) . . . . ?
 C5A C3 C4 C4A -4(8) . . . . ?
 C5A C3 C4 C3A 154(6) . . . . ?
 C5A C3 C6A I1 151(4) . . . . ?
 C5A C3 C6A C2 -177(3) . . . . ?
 C5A C3 C6A C8 33(11) . . . . ?
 C5A C3 C6A C7A -165(2) . . . . ?
 C5A C3 C4A C4 176(8) . . . . ?
 C5A C3 C4A C5 164(2) . . . . ?
 C5A C3 C4A C3A 160(3) . . . . ?
 C5A C3 C3A C2 137(7) . . . . ?
 C5A C3 C3A C4 -46(9) . . . . ?
 C5A C3 C3A C5 -54(17) . . . . ?
 C5A C3 C3A C6 141(6) . . . . ?
 C5A C3 C3A C7 137(6) . . . . ?
 C5A C3 C3A C4A -37(5) . . . . ?
 C5A C3 C3A C2A 129(6) . . . . ?
 C5A C4 C5 C6 18(3) . . . . ?
 C5A C4 C5 C4A -15(15) . . . . ?
 C5A C4 C5 C3A 14(5) . . . . ?
 C5A C4 C4A C3 -8(16) . . . . ?
 C5A C4 C4A C5 39(39) . . . . ?
 C5A C4 C4A C3A 18(31) . . . . ?
 C5A C4 C3A C2 14(5) . . . . ?
 C5A C4 C3A C3 12(3) . . . . ?
 C5A C4 C3A C5 -172(3) . . . . ?
 C5A C4 C3A C6 178(16) . . . . ?
 C5A C4 C3A C7 18(11) . . . . ?
 C5A C4 C3A C4A -4(8) . . . . ?
 C5A C4 C3A C2A 5(9) . . . . ?
 C5A C4A C3A C2 11.1(13) . . . . ?
 C5A C4A C3A C3 16(3) . . . . ?
 C5A C4A C3A C4 173(12) . . . . ?
 C5A C4A C3A C5 -173(6) . . . . ?
 C5A C4A C3A C7 8.0(16) . . . . ?
 C5A C4A C3A C2A 0.0 . . . . ?
 C4A C3 C4 C5 160(10) . . . . ?
 C4A C3 C4 C5A 4(8) . . . . ?
 C4A C3 C4 C3A 158(13) . . . . ?
 C4A C3 C6A I1 -168(5) . . . . ?
 C4A C3 C6A C2 -135(5) . . . . ?
 C4A C3 C6A C8 74(13) . . . . ?
 C4A C3 C6A C7A -123(5) . . . . ?
 C4A C3 C6A C5A 42(3) . . . . ?
 C4A C3 C5A C4 -1(3) . . . . ?
 C4A C3 C5A C6A -160(3) . . . . ?
 C4A C3 C3A C2 173(3) . . . . ?
 C4A C3 C3A C4 -9(6) . . . . ?
 C4A C3 C3A C5 -17(15) . . . . ?
 C4A C3 C3A C6 178(4) . . . . ?
 C4A C3 C3A C7 173.9(19) . . . . ?
 C4A C3 C3A C2A 166(2) . . . . ?
 C4A C4 C5 C6 33(17) . . . . ?
 C4A C4 C5 C3A 29(13) . . . . ?
 C4A C4 C3A C2 18(13) . . . . ?
 C4A C4 C3A C3 17(10) . . . . ?
 C4A C4 C3A C5 -167(6) . . . . ?
 C4A C4 C3A C6 -178(9) . . . . ?
 C4A C4 C3A C7 23(19) . . . . ?
 C4A C4 C3A C2A 9(17) . . . . ?
 C4A C5 C6 C7 4(3) . . . . ?
 C4A C5 C6 C3A 1(2) . . . . ?
 C4A C5 C6 C2A -4(2) . . . . ?
 C4A C5 C3A C2 168(18) . . . . ?
 C4A C5 C3A C3 12(10) . . . . ?
 C4A C5 C3A C4 5(2) . . . . ?
 C4A C5 C3A C6 -179(3) . . . . ?
 C4A C5 C3A C7 179(6) . . . . ?
 C4A C5 C3A C2A -172(7) . . . . ?
 C4A C3A C2A C2 19(2) . . . . ?
 C4A C3A C2A C3 10.2(17) . . . . ?
 C4A C3A C2A C6 -179(3) . . . . ?
 C4A C3A C2A C7 147(6) . . . . ?
 C4A C3A C2A I1A -179.4(18) . . . . ?
 C4A C3A C2A C7A 0.0 . . . . ?
 C3A C2 C3 C4 2(2) . . . . ?
 C3A C2 C3 C7A -122(5) . . . . ?
 C3A C2 C3 C6A -154(3) . . . . ?
 C3A C2 C3 C5A -151(5) . . . . ?
 C3A C2 C3 C4A -9(4) . . . . ?
 C3A C2 C3 C2A -9(2) . . . . ?
 C3A C2 C7 C6 -2(2) . . . . ?
 C3A C2 C7 I1A 165(5) . . . . ?
 C3A C2 C7 C7A 140(4) . . . . ?
 C3A C2 C7 C2A 26(4) . . . . ?
 C3A C2 C7A I1 173.9(17) . . . . ?
 C3A C2 C7A C3 78(5) . . . . ?
 C3A C2 C7A C7 -56(3) . . . . ?
 C3A C2 C7A C6A 109(4) . . . . ?
 C3A C2 C7A C2A -35.8(19) . . . . ?
 C3A C2 C6A I1 178(2) . . . . ?
 C3A C2 C6A C3 23(3) . . . . ?
 C3A C2 C6A C8 -177(6) . . . . ?
 C3A C2 C6A C7A -132(5) . . . . ?
 C3A C2 C6A C5A 21(2) . . . . ?
 C3A C2 C2A C3 10(2) . . . . ?
 C3A C2 C2A C6 -35(6) . . . . ?
 C3A C2 C2A C7 -147(5) . . . . ?
 C3A C2 C2A I1A -155(4) . . . . ?
 C3A C2 C2A C7A 146(3) . . . . ?
 C3A C3 C4 C5 3(3) . . . . ?
 C3A C3 C4 C5A -154(6) . . . . ?
 C3A C3 C4 C4A -158(13) . . . . ?
 C3A C3 C6A I1 -67(5) . . . . ?
 C3A C3 C6A C2 -34(4) . . . . ?
 C3A C3 C6A C8 175(9) . . . . ?
 C3A C3 C6A C7A -22(3) . . . . ?
 C3A C3 C6A C5A 143(6) . . . . ?
 C3A C3 C5A C4 30(5) . . . . ?
 C3A C3 C5A C6A -128(6) . . . . ?
 C3A C3 C5A C4A 32(4) . . . . ?
 C3A C3 C4A C4 16(10) . . . . ?
 C3A C3 C4A C5 4(3) . . . . ?
 C3A C3 C4A C5A -160(3) . . . . ?
 C3A C4 C5 C6 4(5) . . . . ?
 C3A C4 C5 C4A -29(13) . . . . ?
 C3A C4 C4A C3 -25(15) . . . . ?
 C3A C4 C4A C5 21(9) . . . . ?
 C3A C4 C4A C5A -18(31) . . . . ?
 C3A C5 C6 C7 3(4) . . . . ?
 C3A C5 C6 C2A -5(3) . . . . ?
 C3A C6 C7 C2 3(3) . . . . ?
 C3A C6 C7 I1A -175(3) . . . . ?
 C3A C6 C7 C7A -21(5) . . . . ?
 C3A C6 C7 C2A -19(3) . . . . ?
 C3A C6 I1A C7 9(4) . . . . ?
 C3A C6 I1A C2A -1(4) . . . . ?
 C3A C6 C2A C2 41(7) . . . . ?
 C3A C6 C2A C3 8(3) . . . . ?
 C3A C6 C2A C7 158(4) . . . . ?
 C3A C6 C2A I1A 179(2) . . . . ?
 C3A C7 I1A C6 -5(2) . . . . ?
 C3A C7 I1A C2A 32(5) . . . . ?
 C3A C7 C7A I1 136(5) . . . . ?
 C3A C7 C7A C2 37(4) . . . . ?
 C3A C7 C7A C3 14(2) . . . . ?
 C3A C7 C7A C6A 15(3) . . . . ?
 C3A C7 C7A C2A -14(3) . . . . ?
 C3A C7 C2A C2 124(7) . . . . ?
 C3A C7 C2A C3 94(9) . . . . ?
 C3A C7 C2A C6 -30(4) . . . . ?
 C3A C7 C2A I1A -66(8) . . . . ?
 C3A C7 C2A C7A 152(5) . . . . ?
 C2A C2 C3 C4 11(2) . . . . ?
 C2A C2 C3 C7A -112(6) . . . . ?
 C2A C2 C3 C6A -145(4) . . . . ?
 C2A C2 C3 C5A -142(5) . . . . ?
 C2A C2 C3 C4A 0(5) . . . . ?
 C2A C2 C3 C3A 9(2) . . . . ?
 C2A C2 C7 C6 -29(4) . . . . ?
 C2A C2 C7 I1A 139(7) . . . . ?
 C2A C2 C7 C7A 114(7) . . . . ?
 C2A C2 C7 C3A -26(4) . . . . ?
 C2A C2 C7A I1 -150.3(17) . . . . ?
 C2A C2 C7A C3 114(5) . . . . ?
 C2A C2 C7A C7 -20(2) . . . . ?
 C2A C2 C7A C6A 145(3) . . . . ?
 C2A C2 C6A I1 -131(4) . . . . ?
 C2A C2 C6A C3 74(5) . . . . ?
 C2A C2 C6A C8 -125(6) . . . . ?
 C2A C2 C6A C7A -81(6) . . . . ?
 C2A C2 C6A C5A 72(6) . . . . ?
 C2A C2 C3A C3 -168(3) . . . . ?
 C2A C2 C3A C4 -170(5) . . . . ?
 C2A C2 C3A C5 28(17) . . . . ?
 C2A C2 C3A C6 15(3) . . . . ?
 C2A C2 C3A C7 13(2) . . . . ?
 C2A C2 C3A C4A -163.6(18) . . . . ?
 C2A C3 C4 C5 6.1(13) . . . . ?
 C2A C3 C4 C5A -150(4) . . . . ?
 C2A C3 C4 C4A -154(11) . . . . ?
 C2A C3 C4 C3A 3(3) . . . . ?
 C2A C3 C6A I1 -51(4) . . . . ?
 C2A C3 C6A C2 -19(2) . . . . ?
 C2A C3 C6A C8 -169(9) . . . . ?
 C2A C3 C6A C7A -6.6(11) . . . . ?
 C2A C3 C6A C5A 158(3) . . . . ?
 C2A C3 C5A C4 116(7) . . . . ?
 C2A C3 C5A C6A -42(6) . . . . ?
 C2A C3 C5A C4A 118(8) . . . . ?
 C2A C3 C4A C4 27(11) . . . . ?
 C2A C3 C4A C5 14(5) . . . . ?
 C2A C3 C4A C5A -150(4) . . . . ?
 C2A C3 C4A C3A 10.1(16) . . . . ?
 C2A C3 C3A C2 7.2(15) . . . . ?
 C2A C3 C3A C4 -175(4) . . . . ?
 C2A C3 C3A C5 177(13) . . . . ?
 C2A C3 C3A C6 12(5) . . . . ?
 C2A C3 C3A C7 7.8(13) . . . . ?
 C2A C3 C3A C4A -166(2) . . . . ?
 C2A C6 C7 C2 22(4) . . . . ?
 C2A C6 C7 I1A -156(4) . . . . ?
 C2A C6 C7 C7A -2(3) . . . . ?
 C2A C6 C7 C3A 19(3) . . . . ?
 C2A C6 I1A C7 9.4(16) . . . . ?
 C2A C6 C3A C2 -10(2) . . . . ?
 C2A C6 C3A C3 -14(6) . . . . ?
 C2A C6 C3A C4 -175(18) . . . . ?
 C2A C6 C3A C5 174(4) . . . . ?
 C2A C6 C3A C7 -8.5(15) . . . . ?
 C2A C7 I1A C6 -37(5) . . . . ?
 C2A C7 C7A I1 150(4) . . . . ?
 C2A C7 C7A C2 51(6) . . . . ?
 C2A C7 C7A C3 28(4) . . . . ?
 C2A C7 C7A C6A 28(5) . . . . ?
 C2A C7 C3A C2 -42(6) . . . . ?
 C2A C7 C3A C3 -43(6) . . . . ?
 C2A C7 C3A C4 -48(12) . . . . ?
 C2A C7 C3A C5 143(7) . . . . ?
 C2A C7 C3A C6 141(6) . . . . ?
 C2A C7 C3A C4A -38(7) . . . . ?
 C2A C7A C6A I1 152(4) . . . . ?
 C2A C7A C6A C2 32(3) . . . . ?
 C2A C7A C6A C3 10.7(18) . . . . ?
 C2A C7A C6A C8 -177(4) . . . . ?
 C2A C7A C6A C5A 0.0 . . . . ?

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_olex2_exptl_crystal_mounting_method  'in fomblin film on a micromount'
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.966
_oxdiff_exptl_absorpt_empirical_full_min  0.555

data_1b
_nottingham_internal_coll_name     AGMODJ
_nottingham_internal_coll_number   19640
_nottingham_internal_coll_client   AG/MOD
_nottingham_internal_coll_type     custom
_nottingham_internal_coll_frame_method  '\w scans'
_nottingham_internal_coll_frame_time  '10.00, 40.00'
_nottingham_internal_coll_frame_width  1.00
_nottingham_internal_coll_user     pcxag13
_nottingham_internal_coll_date     10/01/2024
_nottingham_internal_coll_location  NOTTS
_nottingham_internal_coll_instrument  'GVB, PL13110001'
_nottingham_internal_NCS_number    ?
_nottingham_internal_process_date  15/01/2024
_nottingham_internal_process_user  pcxag13
_nottingham_internal_solution_date  26/01/2024
_nottingham_internal_solution_user  pcxag13
_nottingham_internal_refinement_date  19/02/2024
_nottingham_internal_refinement_user  pcxag13
_nottingham_internal_self_archive_date  ?
_nottingham_internal_self_validation_date  ?
_nottingham_internal_self_validation_user  ?
_nottingham_internal_validation_date  05/06/2024
_nottingham_internal_validation_user  pczspa
_nottingham_internal_archive_date  ?
_refine_special_details           
 'Residual electron density peak close to I1 (1.23 e A^-3, 1.44 A from I1) could not be modelled as disorder components. The residual peaks are potentially caused by deficiencies in the absorption correction or undiagnosed twinning.'
_audit_creation_date               2024-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/3'
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C28 H23 F3 I O5 P S, C4 H10 O'
_chemical_formula_sum              'C32 H33 F3 I O6 P S'
_chemical_formula_weight           760.51
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C32H33F3 I O6 P S'
_chemical_oxdiff_usercomment      
 'AGMODJ #19640 GVB-1965 AJG/MOD fomblin oil on micromount'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'I 1 2/a 1'
_space_group_name_Hall             '-I 2ya'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y, -z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y, z'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, -y+1/2, z+1/2'

_cell_length_a                     20.2187(9)
_cell_length_b                     13.3358(5)
_cell_length_c                     25.8451(12)
_cell_angle_alpha                  90
_cell_angle_beta                   111.822(5)
_cell_angle_gamma                  90
_cell_volume                       6469.3(5)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      10632
_cell_measurement_temperature      120(2)
_cell_measurement_theta_max        72.4830
_cell_measurement_theta_min        4.0470
_shelx_estimated_absorpt_T_max     0.766
_shelx_estimated_absorpt_T_min     0.399
_exptl_absorpt_coefficient_mu      9.369
_exptl_absorpt_correction_T_max    0.830
_exptl_absorpt_correction_T_min    0.482
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_lustre       .
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.562
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3072
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -5 0 3 0.0270
 0 -5 -1 0.0386
 5 0 -2 0.0313
 5 3 -2 0.0505
 0 0 1 0.0180
 0 0 -1 0.0100
 -10 6 6 0.0498
 10 -2 -15 0.0223
 11 2 -13 0.0259
 -9 5 -3 0.0407

_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.03
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -4.9973 0.0015 2.9735 0.0783 -0.0420 -0.3719
 0.0008 -4.9925 -1.0094 0.5607 -0.0704 0.1328
 4.9956 -0.0026 -1.9722 -0.0928 -0.0206 0.3689
 4.9961 2.9936 -1.9673 -0.4205 0.0592 0.2910
 -0.0018 -0.0011 1.0012 -0.0145 -0.0626 -0.0029
 0.0018 0.0011 -1.0012 0.0145 0.0626 0.0029
 -9.9935 5.9953 5.9568 -0.4987 0.0757 -0.8996
 10.0100 -1.9902 -14.9614 0.1925 0.5939 0.8221
 11.0057 2.0015 -12.9463 -0.2979 0.5460 0.7849
 -8.9795 5.0059 -3.0499 -0.2832 0.5832 -0.7746

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0591
_diffrn_reflns_av_unetI/netI       0.0506
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.971
_diffrn_reflns_limit_h_max         25
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -32
_diffrn_reflns_number              23115
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.971
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.495
_diffrn_reflns_theta_min           3.684
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        120(2)
_diffrn_detector                   'CCD area detector'
_diffrn_detector_area_resol_mean   5.2349
_diffrn_detector_type              'Agilent Diffraction Atlas S2 detector'
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω      2.00  36.00   1.00   10.00    --  -41.70  19.00 150.00   34
  2  ω    -29.00  31.00   1.00   10.00    --  -41.70  57.00-150.00   60
  3  ω      5.00  32.00   1.00   10.00    --  -41.70  38.00  60.00   27
  4  ω      0.00  36.00   1.00   10.00    --  -41.70  19.00  30.00   36
  5  ω      4.00  37.00   1.00   10.00    --  -41.70  19.00-180.00   33
  6  ω   -116.00 -17.00   1.00   10.00    --  -41.70 -38.00  60.00   99
  7  ω      6.00  83.00   1.00   10.00    --   41.70 -99.00 -60.00   77
  8  ω     44.00  86.00   1.00   10.00    --   41.70-125.00 150.00   42
  9  ω     35.00  80.00   1.00   40.00    --  104.05-125.00-180.00   45
 10  ω     35.00 116.00   1.00   40.00    --  104.05-129.00-139.00   81
 11  ω    105.00 176.00   1.00   40.00    --  104.05  77.00 -30.00   71
 12  ω     28.00  55.00   1.00   40.00    --  104.05 -30.00  60.00   27
 13  ω     78.00 142.00   1.00   40.00    --  104.05  45.00 -60.00   64
 14  ω    104.00 140.00   1.00   40.00    --  104.05  77.00 -60.00   36
 15  ω     28.00  57.00   1.00   40.00    --  104.05 -30.00 -60.00   29
 16  ω     32.00  71.00   1.00   40.00    --  104.05 -45.00 -90.00   39
 17  ω     61.00 103.00   1.00   40.00    --  104.05-125.00  90.00   42
 18  ω     76.00 174.00   1.00   40.00    --  104.05  30.00-120.00   98
 19  ω     35.00  69.00   1.00   40.00    --  104.05 -45.00-180.00   34
 20  ω     31.00  57.00   1.00   40.00    --  104.05 -30.00   0.00   26
 21  ω     61.00 101.00   1.00   40.00    --  104.05 -94.00-150.00   40
 22  ω     71.00 125.00   1.00   40.00    --  104.05-141.00  48.00   54
 23  ω     38.00  63.00   1.00   40.00    --  104.05 -45.00-150.00   25
 24  ω    100.00 159.00   1.00   40.00    --  104.05 125.00 150.00   59
 25  ω     33.00 108.00   1.00   40.00    --  104.05-109.00 118.00   75
 26  ω     99.00 126.00   1.00   40.00    --  104.05 -77.00-180.00   27
;
_diffrn_measurement_device         'κ-geometry diffractometer'
_diffrn_measurement_device_type    'SuperNova, Atlas S2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0244302000
_diffrn_orient_matrix_UB_12        -0.1093406000
_diffrn_orient_matrix_UB_13        -0.0146653000
_diffrn_orient_matrix_UB_21        -0.0287992000
_diffrn_orient_matrix_UB_22        0.0267473000
_diffrn_orient_matrix_UB_23        -0.0625224000
_diffrn_orient_matrix_UB_31        0.0727208000
_diffrn_orient_matrix_UB_32        -0.0260199000
_diffrn_orient_matrix_UB_33        -0.0028325000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'microfocus sealed tube'
_diffrn_source_type                'Agilent Diffraction microfocus tube'
_diffrn_special_details            ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5657
_reflns_number_total               6330
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.234
_refine_diff_density_min           -2.145
_refine_diff_density_rms           0.136
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.078
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       400
_refine_ls_number_reflns           6330
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0561
_refine_ls_R_factor_gt             0.0513
_refine_ls_restrained_S_all        1.078
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0756P)²+19.3127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1358
_refine_ls_wR_factor_ref           0.1412
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C30(H30A,H30B)
1.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C6(H6), C24(H24), C23(H23), C17(H17), C27(H27), C13(H13),
 C11(H11), C21(H21), C18(H18), C26(H26), C12(H12), C2(H2), C20(H20), C19(H19),
 C25(H25), C4(H4), C5(H5), C3(H3)
1.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C32(H32A,H32B,H32C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     difmap
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 I1 I 0.49088(2) 0.46316(2) 0.77635(2) 0.02670(12) Uani 1 1 d . . . . .
 P1 P 0.39789(6) 0.66921(8) 0.76843(5) 0.0227(2) Uani 1 1 d . . . . .
 S1 S 0.29948(6) 0.33768(9) 0.65518(5) 0.0301(3) Uani 1 1 d . . . . .
 O1 O 0.48638(18) 0.7531(2) 0.71317(14) 0.0289(7) Uani 1 1 d . . . . .
 F3 F 0.22354(19) 0.2712(3) 0.55505(15) 0.0521(9) Uani 1 1 d . . . . .
 O2 O 0.55981(17) 0.6210(3) 0.72236(15) 0.0303(7) Uani 1 1 d . . . . .
 F2 F 0.3292(2) 0.3160(3) 0.56548(17) 0.0624(11) Uani 1 1 d . . . . .
 O3 O 0.35870(18) 0.4065(3) 0.67443(16) 0.0361(8) Uani 1 1 d . . . . .
 F1 F 0.2496(3) 0.4283(3) 0.55869(17) 0.0783(14) Uani 1 1 d . . . . .
 O4 O 0.3190(3) 0.2344(3) 0.66919(18) 0.0522(11) Uani 1 1 d . . . . .
 O6 O -0.0082(2) 0.3107(4) 0.5497(2) 0.0546(11) Uani 1 1 d . . . . .
 O5 O 0.2365(2) 0.3720(4) 0.6621(2) 0.0566(12) Uani 1 1 d . . . . .
 C10 C 0.4215(2) 0.7772(3) 0.8137(2) 0.0254(9) Uani 1 1 d . . . . .
 C15 C 0.4913(2) 0.8140(4) 0.8350(2) 0.0275(9) Uani 1 1 d . . . . .
 H15 H 0.528112 0.780093 0.827512 0.033 Uiso 1 1 calc R U . . .
 C14 C 0.5061(3) 0.9006(4) 0.8672(2) 0.0315(10) Uani 1 1 d . . . . .
 H14 H 0.553506 0.925606 0.882012 0.038 Uiso 1 1 calc R U . . .
 C16 C 0.3339(2) 0.7105(3) 0.7019(2) 0.0258(9) Uani 1 1 d . . . . .
 C1 C 0.5643(3) 0.4720(4) 0.8603(2) 0.0307(10) Uani 1 1 d . . . . .
 C6 C 0.5586(3) 0.4008(4) 0.8977(2) 0.0368(11) Uani 1 1 d . . . . .
 H6 H 0.524600 0.348196 0.885861 0.044 Uiso 1 1 calc R U . . .
 C22 C 0.3612(2) 0.5794(3) 0.8023(2) 0.0256(9) Uani 1 1 d . . . . .
 C8 C 0.5050(2) 0.6691(4) 0.7297(2) 0.0263(9) Uani 1 1 d . . . . .
 C24 C 0.3785(3) 0.4872(4) 0.8870(2) 0.0400(12) Uani 1 1 d . . . . .
 H24 H 0.404168 0.476962 0.925717 0.048 Uiso 1 1 calc R U . . .
 C23 C 0.3975(3) 0.5641(4) 0.8593(2) 0.0344(11) Uani 1 1 d . . . . .
 H23 H 0.435879 0.607178 0.879444 0.041 Uiso 1 1 calc R U . . .
 C17 C 0.3081(3) 0.6400(4) 0.6588(2) 0.0306(10) Uani 1 1 d . . . . .
 H17 H 0.321840 0.571681 0.665673 0.037 Uiso 1 1 calc R U . . .
 C27 C 0.3032(3) 0.5177(4) 0.7727(2) 0.0307(10) Uani 1 1 d . . . . .
 H27 H 0.277203 0.528545 0.734105 0.037 Uiso 1 1 calc R U . . .
 C13 C 0.4524(3) 0.9510(4) 0.8778(2) 0.0339(11) Uani 1 1 d . . . . .
 H13 H 0.462749 1.011451 0.898820 0.041 Uiso 1 1 calc R U . . .
 C11 C 0.3684(3) 0.8251(4) 0.8261(2) 0.0305(10) Uani 1 1 d . . . . .
 H11 H 0.321562 0.798177 0.812900 0.037 Uiso 1 1 calc R U . . .
 C21 C 0.3152(2) 0.8110(4) 0.6909(2) 0.0314(10) Uani 1 1 d . . . . .
 H21 H 0.332819 0.859387 0.719800 0.038 Uiso 1 1 calc R U . . .
 C7 C 0.4700(2) 0.6108(3) 0.7597(2) 0.0254(9) Uani 1 1 d . . . . .
 C18 C 0.2630(3) 0.6695(4) 0.6065(2) 0.0372(11) Uani 1 1 d . . . . .
 H18 H 0.244597 0.620985 0.577727 0.045 Uiso 1 1 calc R U . . .
 C26 C 0.2842(3) 0.4393(4) 0.8010(3) 0.0381(12) Uani 1 1 d . . . . .
 H26 H 0.245622 0.396177 0.781344 0.046 Uiso 1 1 calc R U . . .
 C12 C 0.3835(3) 0.9130(4) 0.8578(2) 0.0338(11) Uani 1 1 d . . . . .
 H12 H 0.346795 0.946530 0.865605 0.041 Uiso 1 1 calc R U . . .
 C2 C 0.6135(3) 0.5486(4) 0.8757(2) 0.0365(12) Uani 1 1 d . . . . .
 H2 H 0.616648 0.595421 0.848959 0.044 Uiso 1 1 calc R U . . .
 C20 C 0.2708(3) 0.8408(4) 0.6379(2) 0.0366(11) Uani 1 1 d . . . . .
 H20 H 0.258496 0.909494 0.630419 0.044 Uiso 1 1 calc R U . . .
 C9 C 0.5966(3) 0.6800(4) 0.6945(2) 0.0372(12) Uani 1 1 d . . . . .
 H9A H 0.563233 0.698807 0.657268 0.056 Uiso 1 1 calc R U . . .
 H9B H 0.635650 0.640438 0.691018 0.056 Uiso 1 1 calc R U . . .
 H9C H 0.615984 0.740690 0.716190 0.056 Uiso 1 1 calc R U . . .
 C19 C 0.2444(3) 0.7697(4) 0.5955(2) 0.0370(11) Uani 1 1 d . . . . .
 H19 H 0.213685 0.789875 0.559224 0.044 Uiso 1 1 calc R U . . .
 C25 C 0.3216(3) 0.4250(4) 0.8577(3) 0.0412(13) Uani 1 1 d . . . . .
 H25 H 0.308258 0.372395 0.876659 0.049 Uiso 1 1 calc R U . . .
 C28 C 0.2746(3) 0.3392(4) 0.5803(2) 0.0415(13) Uani 1 1 d . . . . .
 C4 C 0.6537(3) 0.4864(5) 0.9697(2) 0.0437(13) Uani 1 1 d . . . . .
 H4 H 0.684371 0.492197 1.007726 0.052 Uiso 1 1 calc R U . . .
 C5 C 0.6046(3) 0.4092(4) 0.9532(2) 0.0409(12) Uani 1 1 d . . . . .
 H5 H 0.602243 0.361602 0.979765 0.049 Uiso 1 1 calc R U . . .
 C3 C 0.6584(3) 0.5555(4) 0.9311(3) 0.0453(14) Uani 1 1 d . . . . .
 H3 H 0.692651 0.607809 0.942766 0.054 Uiso 1 1 calc R U . . .
 C31 C -0.0674(3) 0.3683(5) 0.5135(3) 0.0493(14) Uani 1 1 d . . . . .
 H31A H -0.090700 0.333198 0.477514 0.059 Uiso 1 1 calc R U . . .
 H31B H -0.051184 0.434958 0.506138 0.059 Uiso 1 1 calc R U . . .
 C32 C -0.1180(3) 0.3791(5) 0.5433(3) 0.0568(17) Uani 1 1 d . . . . .
 H32A H -0.155318 0.427400 0.523428 0.085 Uiso 1 1 calc R U . . .
 H32B H -0.092030 0.402946 0.581358 0.085 Uiso 1 1 calc R U . . .
 H32C H -0.139745 0.313918 0.544612 0.085 Uiso 1 1 calc R U . . .
 C29 C 0.0333(5) 0.2193(6) 0.4853(4) 0.071(2) Uani 1 1 d . . . . .
 H29A H -0.008590 0.238970 0.452908 0.107 Uiso 1 1 calc R U . . .
 H29B H 0.024034 0.155212 0.499878 0.107 Uiso 1 1 calc R U . . .
 H29C H 0.074433 0.212232 0.474176 0.107 Uiso 1 1 calc R U . . .
 C30 C 0.0488(4) 0.2986(6) 0.5299(3) 0.0641(19) Uani 1 1 d . . . . .
 H30A H 0.092858 0.280339 0.561572 0.077 Uiso 1 1 calc R U . . .
 H30B H 0.057465 0.363392 0.514734 0.077 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 I1 O3 3.069(4) . ?
 I1 C1 2.129(5) . ?
 I1 C7 2.026(5) . ?
 P1 C10 1.805(5) . ?
 P1 C16 1.810(5) . ?
 P1 C22 1.798(5) . ?
 P1 C7 1.740(4) . ?
 S1 O3 1.443(4) . ?
 S1 O4 1.442(4) . ?
 S1 O5 1.424(4) . ?
 S1 C28 1.809(6) . ?
 O1 C8 1.208(6) . ?
 F3 C28 1.346(6) . ?
 O2 C8 1.354(6) . ?
 O2 C9 1.447(6) . ?
 F2 C28 1.333(7) . ?
 F1 C28 1.330(7) . ?
 O6 C31 1.438(8) . ?
 O6 C30 1.434(8) . ?
 C10 C15 1.399(6) . ?
 C10 C11 1.384(6) . ?
 C15 H15 0.9500 . ?
 C15 C14 1.389(7) . ?
 C14 H14 0.9500 . ?
 C14 C13 1.390(7) . ?
 C16 C17 1.402(7) . ?
 C16 C21 1.393(7) . ?
 C1 C6 1.389(7) . ?
 C1 C2 1.378(7) . ?
 C6 H6 0.9500 . ?
 C6 C5 1.393(8) . ?
 C22 C23 1.397(7) . ?
 C22 C27 1.403(7) . ?
 C8 C7 1.455(6) . ?
 C24 H24 0.9500 . ?
 C24 C23 1.384(8) . ?
 C24 C25 1.392(8) . ?
 C23 H23 0.9500 . ?
 C17 H17 0.9500 . ?
 C17 C18 1.378(7) . ?
 C27 H27 0.9500 . ?
 C27 C26 1.410(7) . ?
 C13 H13 0.9500 . ?
 C13 C12 1.389(7) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.397(7) . ?
 C21 H21 0.9500 . ?
 C21 C20 1.388(8) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.390(8) . ?
 C26 H26 0.9500 . ?
 C26 C25 1.390(9) . ?
 C12 H12 0.9500 . ?
 C2 H2 0.9500 . ?
 C2 C3 1.385(8) . ?
 C20 H20 0.9500 . ?
 C20 C19 1.396(8) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C19 H19 0.9500 . ?
 C25 H25 0.9500 . ?
 C4 H4 0.9500 . ?
 C4 C5 1.383(8) . ?
 C4 C3 1.387(9) . ?
 C5 H5 0.9500 . ?
 C3 H3 0.9500 . ?
 C31 H31A 0.9900 . ?
 C31 H31B 0.9900 . ?
 C31 C32 1.499(9) . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C29 C30 1.509(11) . ?
 C30 H30A 0.9900 . ?
 C30 H30B 0.9900 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C1 I1 O3 160.62(16) . . ?
 C7 I1 O3 90.61(15) . . ?
 C7 I1 C1 100.00(19) . . ?
 C10 P1 C16 107.2(2) . . ?
 C22 P1 C10 105.9(2) . . ?
 C22 P1 C16 112.7(2) . . ?
 C7 P1 C10 114.1(2) . . ?
 C7 P1 C16 110.5(2) . . ?
 C7 P1 C22 106.4(2) . . ?
 O3 S1 C28 103.1(3) . . ?
 O4 S1 O3 114.0(3) . . ?
 O4 S1 C28 102.7(3) . . ?
 O5 S1 O3 114.7(3) . . ?
 O5 S1 O4 116.7(3) . . ?
 O5 S1 C28 102.9(3) . . ?
 C8 O2 C9 114.3(4) . . ?
 S1 O3 I1 143.0(2) . . ?
 C30 O6 C31 114.4(5) . . ?
 C15 C10 P1 121.3(4) . . ?
 C11 C10 P1 118.5(3) . . ?
 C11 C10 C15 120.2(4) . . ?
 C10 C15 H15 120.4 . . ?
 C14 C15 C10 119.2(4) . . ?
 C14 C15 H15 120.4 . . ?
 C15 C14 H14 119.7 . . ?
 C15 C14 C13 120.7(4) . . ?
 C13 C14 H14 119.7 . . ?
 C17 C16 P1 118.3(4) . . ?
 C21 C16 P1 122.1(4) . . ?
 C21 C16 C17 119.3(5) . . ?
 C6 C1 I1 117.7(4) . . ?
 C2 C1 I1 119.3(4) . . ?
 C2 C1 C6 123.0(5) . . ?
 C1 C6 H6 121.2 . . ?
 C1 C6 C5 117.7(5) . . ?
 C5 C6 H6 121.2 . . ?
 C23 C22 P1 117.4(4) . . ?
 C23 C22 C27 119.6(4) . . ?
 C27 C22 P1 122.6(4) . . ?
 O1 C8 O2 123.6(4) . . ?
 O1 C8 C7 122.4(4) . . ?
 O2 C8 C7 114.0(4) . . ?
 C23 C24 H24 120.2 . . ?
 C23 C24 C25 119.5(5) . . ?
 C25 C24 H24 120.2 . . ?
 C22 C23 H23 119.5 . . ?
 C24 C23 C22 121.1(5) . . ?
 C24 C23 H23 119.5 . . ?
 C16 C17 H17 119.9 . . ?
 C18 C17 C16 120.3(5) . . ?
 C18 C17 H17 119.9 . . ?
 C22 C27 H27 120.5 . . ?
 C22 C27 C26 119.1(5) . . ?
 C26 C27 H27 120.5 . . ?
 C14 C13 H13 120.0 . . ?
 C12 C13 C14 119.9(5) . . ?
 C12 C13 H13 120.0 . . ?
 C10 C11 H11 119.9 . . ?
 C10 C11 C12 120.2(4) . . ?
 C12 C11 H11 119.9 . . ?
 C16 C21 H21 119.9 . . ?
 C20 C21 C16 120.3(5) . . ?
 C20 C21 H21 119.9 . . ?
 P1 C7 I1 121.8(2) . . ?
 C8 C7 I1 121.9(3) . . ?
 C8 C7 P1 115.2(3) . . ?
 C17 C18 H18 119.8 . . ?
 C17 C18 C19 120.3(5) . . ?
 C19 C18 H18 119.8 . . ?
 C27 C26 H26 119.9 . . ?
 C25 C26 C27 120.2(5) . . ?
 C25 C26 H26 119.9 . . ?
 C13 C12 C11 119.7(5) . . ?
 C13 C12 H12 120.2 . . ?
 C11 C12 H12 120.2 . . ?
 C1 C2 H2 120.9 . . ?
 C1 C2 C3 118.2(5) . . ?
 C3 C2 H2 120.9 . . ?
 C21 C20 H20 120.0 . . ?
 C21 C20 C19 120.0(5) . . ?
 C19 C20 H20 120.0 . . ?
 O2 C9 H9A 109.5 . . ?
 O2 C9 H9B 109.5 . . ?
 O2 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C18 C19 C20 119.8(5) . . ?
 C18 C19 H19 120.1 . . ?
 C20 C19 H19 120.1 . . ?
 C24 C25 H25 119.8 . . ?
 C26 C25 C24 120.5(5) . . ?
 C26 C25 H25 119.8 . . ?
 F3 C28 S1 111.7(4) . . ?
 F2 C28 S1 112.0(4) . . ?
 F2 C28 F3 105.8(5) . . ?
 F1 C28 S1 111.8(4) . . ?
 F1 C28 F3 107.2(5) . . ?
 F1 C28 F2 108.1(5) . . ?
 C5 C4 H4 119.8 . . ?
 C5 C4 C3 120.3(5) . . ?
 C3 C4 H4 119.8 . . ?
 C6 C5 H5 119.8 . . ?
 C4 C5 C6 120.4(5) . . ?
 C4 C5 H5 119.8 . . ?
 C2 C3 C4 120.5(5) . . ?
 C2 C3 H3 119.8 . . ?
 C4 C3 H3 119.8 . . ?
 O6 C31 H31A 110.5 . . ?
 O6 C31 H31B 110.5 . . ?
 O6 C31 C32 106.2(5) . . ?
 H31A C31 H31B 108.7 . . ?
 C32 C31 H31A 110.5 . . ?
 C32 C31 H31B 110.5 . . ?
 C31 C32 H32A 109.5 . . ?
 C31 C32 H32B 109.5 . . ?
 C31 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C30 C29 H29A 109.5 . . ?
 C30 C29 H29B 109.5 . . ?
 C30 C29 H29C 109.5 . . ?
 O6 C30 C29 112.6(6) . . ?
 O6 C30 H30A 109.1 . . ?
 O6 C30 H30B 109.1 . . ?
 C29 C30 H30A 109.1 . . ?
 C29 C30 H30B 109.1 . . ?
 H30A C30 H30B 107.8 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 I1 C1 C6 C5 -177.3(4) . . . . ?
 I1 C1 C2 C3 177.0(4) . . . . ?
 P1 C10 C15 C14 176.4(4) . . . . ?
 P1 C10 C11 C12 -175.5(4) . . . . ?
 P1 C16 C17 C18 -175.7(4) . . . . ?
 P1 C16 C21 C20 174.2(4) . . . . ?
 P1 C22 C23 C24 -171.2(4) . . . . ?
 P1 C22 C27 C26 170.8(4) . . . . ?
 O1 C8 C7 I1 170.1(4) . . . . ?
 O1 C8 C7 P1 1.8(6) . . . . ?
 O2 C8 C7 I1 -10.3(6) . . . . ?
 O2 C8 C7 P1 -178.5(3) . . . . ?
 O3 S1 C28 F3 174.2(4) . . . . ?
 O3 S1 C28 F2 55.7(4) . . . . ?
 O3 S1 C28 F1 -65.7(5) . . . . ?
 O4 S1 O3 I1 -46.9(4) . . . . ?
 O4 S1 C28 F3 55.4(5) . . . . ?
 O4 S1 C28 F2 -63.1(5) . . . . ?
 O4 S1 C28 F1 175.5(5) . . . . ?
 O5 S1 O3 I1 91.4(4) . . . . ?
 O5 S1 C28 F3 -66.2(5) . . . . ?
 O5 S1 C28 F2 175.3(4) . . . . ?
 O5 S1 C28 F1 53.9(5) . . . . ?
 C10 P1 C16 C17 178.7(4) . . . . ?
 C10 P1 C16 C21 5.1(4) . . . . ?
 C10 P1 C22 C23 -45.1(4) . . . . ?
 C10 P1 C22 C27 142.2(4) . . . . ?
 C10 P1 C7 I1 124.4(3) . . . . ?
 C10 P1 C7 C8 -67.3(4) . . . . ?
 C10 C15 C14 C13 -0.6(8) . . . . ?
 C10 C11 C12 C13 -1.2(8) . . . . ?
 C15 C10 C11 C12 2.8(8) . . . . ?
 C15 C14 C13 C12 2.1(8) . . . . ?
 C14 C13 C12 C11 -1.2(8) . . . . ?
 C16 P1 C10 C15 -117.2(4) . . . . ?
 C16 P1 C10 C11 61.1(4) . . . . ?
 C16 P1 C22 C23 -162.0(4) . . . . ?
 C16 P1 C22 C27 25.2(5) . . . . ?
 C16 P1 C7 I1 -114.6(3) . . . . ?
 C16 P1 C7 C8 53.7(4) . . . . ?
 C16 C17 C18 C19 2.0(8) . . . . ?
 C16 C21 C20 C19 0.5(8) . . . . ?
 C1 C6 C5 C4 0.2(9) . . . . ?
 C1 C2 C3 C4 0.4(9) . . . . ?
 C6 C1 C2 C3 -1.2(8) . . . . ?
 C22 P1 C10 C15 122.3(4) . . . . ?
 C22 P1 C10 C11 -59.4(4) . . . . ?
 C22 P1 C16 C17 -65.2(4) . . . . ?
 C22 P1 C16 C21 121.3(4) . . . . ?
 C22 P1 C7 I1 8.0(4) . . . . ?
 C22 P1 C7 C8 176.3(4) . . . . ?
 C22 C27 C26 C25 1.2(8) . . . . ?
 C23 C22 C27 C26 -1.8(7) . . . . ?
 C23 C24 C25 C26 0.4(9) . . . . ?
 C17 C16 C21 C20 0.7(7) . . . . ?
 C17 C18 C19 C20 -0.7(8) . . . . ?
 C27 C22 C23 C24 1.7(8) . . . . ?
 C27 C26 C25 C24 -0.5(9) . . . . ?
 C11 C10 C15 C14 -1.9(7) . . . . ?
 C21 C16 C17 C18 -1.9(7) . . . . ?
 C21 C20 C19 C18 -0.5(8) . . . . ?
 C7 P1 C10 C15 5.6(5) . . . . ?
 C7 P1 C10 C11 -176.1(4) . . . . ?
 C7 P1 C16 C17 53.7(4) . . . . ?
 C7 P1 C16 C21 -119.9(4) . . . . ?
 C7 P1 C22 C23 76.7(4) . . . . ?
 C7 P1 C22 C27 -96.1(4) . . . . ?
 C2 C1 C6 C5 0.9(8) . . . . ?
 C9 O2 C8 O1 2.0(7) . . . . ?
 C9 O2 C8 C7 -177.7(4) . . . . ?
 C25 C24 C23 C22 -1.0(8) . . . . ?
 C28 S1 O3 I1 -157.5(3) . . . . ?
 C5 C4 C3 C2 0.7(10) . . . . ?
 C3 C4 C5 C6 -1.0(9) . . . . ?
 C31 O6 C30 C29 -78.5(8) . . . . ?
 C30 O6 C31 C32 -175.7(6) . . . . ?

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_olex2_exptl_crystal_mounting_method
;
in fomblin film on a micromount
;
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.737
_oxdiff_exptl_absorpt_empirical_full_min  0.596

data_1c
_nottingham_internal_coll_name     AGMODS
_nottingham_internal_coll_number   19709
_nottingham_internal_coll_client   AG/MOD
_nottingham_internal_coll_type     custom
_nottingham_internal_coll_frame_method  '\w scans'
_nottingham_internal_coll_frame_time  '8.00, 2.00'
_nottingham_internal_coll_frame_width  1.00
_nottingham_internal_coll_user     pcxag13
_nottingham_internal_coll_date     12/03/2024
_nottingham_internal_coll_location  NOTTS
_nottingham_internal_coll_instrument  'GVB, PL13110001'
_nottingham_internal_NCS_number    ?
_nottingham_internal_process_date  14/03/2024
_nottingham_internal_process_user  pcxag13
_nottingham_internal_solution_date  14/03/2024
_nottingham_internal_solution_user  pcxag13
_nottingham_internal_refinement_date  30/04/2024
_nottingham_internal_refinement_user  pcxag13/pczspa
_nottingham_internal_self_archive_date  ?
_nottingham_internal_self_validation_date  ?
_nottingham_internal_self_validation_user  ?
_nottingham_internal_validation_date  30/04/2024
_nottingham_internal_validation_user  pczspa
_nottingham_internal_archive_date  30/04/2024
_refine_special_details           
 'All H atoms were observed in the electron density map. The position of hydroxy hydrogen atom H1S was refined with the O-H distance restrained to a target value of 0.84 %A (DFIX, ESD 0.02 %A). All of the hydrogen atoms were geometrically placed and refined with a riding model.'
_audit_creation_date               2024-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/3'
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C27 H23 Cl I O2 P, C H4 O'
_chemical_formula_sum              'C28 H27 Cl I O3 P'
_chemical_formula_weight           604.81
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C27 H23 Cl I O2 P'
_chemical_oxdiff_usercomment      
 'AGMODS #19709 GVB-1986 AJG/MOD fomblin oil on micromount'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     9.6183(2)
_cell_length_b                     10.3151(3)
_cell_length_c                     15.1187(3)
_cell_angle_alpha                  90.597(2)
_cell_angle_beta                   102.945(2)
_cell_angle_gamma                  116.300(3)
_cell_volume                       1300.17(6)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      16018
_cell_measurement_temperature      120(2)
_cell_measurement_theta_max        72.4970
_cell_measurement_theta_min        4.8250
_shelx_estimated_absorpt_T_max     0.366
_shelx_estimated_absorpt_T_min     0.262
_exptl_absorpt_coefficient_mu      11.424
_exptl_absorpt_correction_T_max    0.550
_exptl_absorpt_correction_T_min    0.298
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_lustre       .
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.545
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               608
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -3 5 -6 0.0603
 -2 -1 9 0.0380
 6 -5 -2 0.0640
 0 5 2 0.0631
 -6 0 0 0.0669
 2 -6 -2 0.0452
 5 0 1 0.0748
 -6 5 2 0.0862
 -3 -3 -2 0.0590
 4 -6 -2 0.0518
 -2 5 -6 0.0584
 5 -4 -6 0.0742
 4 -2 -8 0.0814
 3 -5 6 0.0628
 -5 3 7 0.0738
 -5 6 1 0.0821
 1 5 -5 0.0633
 6 -1 -6 0.0813
 4 -7 1 0.0506
 0 0 -9 0.0623
 -4 4 -5 0.0653
 2 -2 9 0.0644
 0 4 7 0.0609
 -4 6 5 0.0755
 -2 -2 -7 0.0590
 -1 6 -6 0.0555
 0 5 -7 0.0576
 -5 2 -3 0.0638
 1 -6 2 0.0515

_exptl_crystal_size_max            0.16
_exptl_crystal_size_mid            0.13
_exptl_crystal_size_min            0.11
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -3.0044 5.0009 -5.9878 -0.7521 0.1060 -0.6740
 -1.9959 -1.0095 8.9933 0.9347 -0.0323 -0.1641
 6.0009 -4.9912 -2.0079 -0.0617 -0.1458 1.0134
 -0.0043 4.9943 2.0057 -0.1091 -0.7757 -0.4221
 -5.9966 -0.0031 0.0022 0.1708 0.9216 -0.5913
 2.0041 -5.9926 -2.0079 0.1104 0.6027 0.7014
 4.9974 0.0015 0.9975 -0.0513 -0.8206 0.4873
 -6.0009 4.9912 2.0079 0.0617 0.1458 -1.0134
 -2.9959 -2.9973 -2.0018 0.0780 0.9683 -0.0380
 4.0030 -5.9915 -2.0086 0.0534 0.2955 0.8985
 -2.0049 5.0015 -5.9882 -0.7806 -0.0476 -0.5754
 4.9996 -3.9884 -6.0035 -0.4557 0.0842 0.8545
 3.9979 -1.9883 -7.9990 -0.7258 0.0748 0.6024
 3.0044 -5.0009 5.9878 0.7521 -0.1060 0.6740
 -4.9985 2.9881 7.0014 0.6050 -0.0027 -0.7778
 -5.0026 5.9920 1.0097 -0.1160 -0.0893 -0.9916
 0.9936 5.0020 -4.9900 -0.7749 -0.5610 -0.2852
 5.9962 -0.9901 -5.9996 -0.6589 -0.4717 0.7064
 4.0046 -6.9939 0.9880 0.3848 0.2717 0.9644
 -0.0020 0.0092 -8.9940 -0.8195 0.4736 0.0493
 -4.0026 4.0001 -4.9895 -0.5743 0.3411 -0.6958
 2.0028 -2.0067 8.9904 0.8790 -0.5126 0.3123
 -0.0023 3.9899 7.0009 0.4044 -0.9047 -0.3672
 -4.0023 5.9885 5.0066 0.2197 -0.4533 -0.9150
 -1.9985 -1.9924 -6.9974 -0.4640 0.9437 0.0057
 -1.0065 6.0012 -5.9872 -0.8673 -0.3353 -0.5591
 -0.0063 5.0035 -6.9883 -0.9286 -0.3022 -0.3729
 -4.9997 1.9990 -2.9933 -0.2473 0.6576 -0.6408
 1.0056 -5.9972 1.9898 0.5031 0.5458 0.5810

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0452
_diffrn_reflns_av_unetI/netI       0.0293
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.982
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              19215
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.982
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.659
_diffrn_reflns_theta_min           4.820
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        120(2)
_diffrn_crystal_treatment          'flash frozen in gaseous N2'
_diffrn_detector                   'CCD area detector'
_diffrn_detector_area_resol_mean   5.2349
_diffrn_detector_type              'Agilent Diffraction Atlas S2 detector'
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -17.00  28.00   1.00    2.00    --  -41.70  57.00   0.00   45
  2  ω     -5.00  34.00   1.00    2.00    --  -41.70  19.00 -30.00   39
  3  ω     -4.00  32.00   1.00    2.00    --  -41.70  19.00 150.00   36
  4  ω     10.00  42.00   1.00    2.00    --   41.70  80.00-161.27   32
  5  ω     21.00 107.00   1.00    2.00    --   41.70  38.00   0.00   86
  6  ω     15.00  68.00   1.00    2.00    --   41.70  57.00 150.00   53
  7  ω      9.00  39.00   1.00    2.00    --   41.70  80.00   5.26   30
  8  ω     27.00  78.00   1.00    2.00    --   41.70-125.00   0.00   51
  9  ω     82.00 115.00   1.00    2.00    --   41.70  57.00 150.00   33
 10  ω     78.00 104.00   1.00    2.00    --   41.70  38.00 -90.00   26
 11  ω     10.00  80.00   1.00    2.00    --   41.70 -99.00-180.00   70
 12  ω     18.00 114.00   1.00    2.00    --   41.70  38.00  90.00   96
 13  ω     10.00  41.00   1.00    2.00    --   41.70  82.00  68.92   31
 14  ω      8.00  42.00   1.00    2.00    --   41.70  81.00 -84.22   34
 15  ω    -19.00  48.00   1.00    2.00    --   41.70 -19.00   0.00   67
 16  ω     17.00  49.00   1.00    2.00    --   41.70  38.00 -90.00   32
 17  ω    108.00 178.00   1.00    8.00    --  104.05  70.00-132.20   70
 18  ω     73.00 104.00   1.00    8.00    --  104.05  70.00-132.20   31
 19  ω    136.00 163.00   1.00    8.00    --  104.05  66.00 -52.00   27
 20  ω    111.00 162.00   1.00    8.00    --  104.05  58.00  76.85   51
 21  ω     32.00  93.00   1.00    8.00    --  104.05 -61.00-120.00   61
 22  ω     76.00 107.00   1.00    8.00    --  104.05  58.00  76.85   31
 23  ω     74.00 132.00   1.00    8.00    --  104.05  66.00 -52.00   58
 24  ω     56.00 111.00   1.00    8.00    --  104.05-125.00 120.00   55
 25  ω     75.00 162.00   1.00    8.00    --  104.05  61.00-180.00   87
 26  ω     31.00 108.00   1.00    8.00    --  104.05-125.00-180.00   77
 27  ω     74.00 102.00   1.00    8.00    --  104.05  64.00 139.09   28
 28  ω     31.00 112.00   1.00    8.00    --  104.05-125.00  30.00   81
 29  ω     31.00  64.00   1.00    8.00    --  104.05-125.00 -90.00   33
 30  ω     75.00 112.00   1.00    8.00    --  104.05-125.00 -90.00   37
 31  ω     80.00 109.00   1.00    8.00    --  104.05  45.00  60.00   29
 32  ω     81.00 136.00   1.00    8.00    --  104.05  45.00 -60.00   55
 33  ω     72.00 173.00   1.00    8.00    --  104.05  74.00  87.82  101
 34  ω     76.00 104.00   1.00    8.00    --  104.05  61.00  90.00   28
 35  ω     75.00 101.00   1.00    8.00    --  104.05  61.00 -60.00   26
 36  ω    130.00 155.00   1.00    8.00    --  104.05  57.00-104.17   25
 37  ω     75.00 107.00   1.00    8.00    --  104.05  61.00-134.38   32
 38  ω     75.00 101.00   1.00    8.00    --  104.05  61.00  60.00   26
 39  ω     75.00 101.00   1.00    8.00    --  104.05  61.00   0.00   26
 40  ω     76.00 102.00   1.00    8.00    --  104.05  61.00 120.00   26
 41  ω     75.00 101.00   1.00    8.00    --  104.05  61.00-150.00   26
 42  ω     31.00  56.00   1.00    8.00    --  104.05 -45.00 -30.00   25
 43  ω     77.00 104.00   1.00    8.00    --  104.05  57.00-104.17   27
 44  ω     78.00 124.00   1.00    8.00    --  104.05  45.00-180.00   46
 45  ω     75.00 173.00   1.00    8.00    --  104.05  61.00 -30.00   98
 46  ω     75.00 100.00   1.00    8.00    --  104.05  61.00  30.00   25
 47  ω    108.00 168.00   1.00    8.00    --  104.05  61.00  30.00   60
 48  ω     34.00  87.00   1.00    8.00    --  104.05-125.00  90.00   53
 49  ω     75.00 100.00   1.00    8.00    --  104.05  61.00 -90.00   25
 50  ω     35.00  89.00   1.00    8.00    --  104.05 -61.00 150.00   54
 51  ω     79.00 132.00   1.00    8.00    --  104.05  47.00   8.14   53
 52  ω    109.00 140.00   1.00    8.00    --  104.05  64.00 139.09   31
;
_diffrn_measurement_device         'κ-geometry diffractometer'
_diffrn_measurement_device_type    'SuperNova, Atlas S2'
_diffrn_measurement_method         'ω scans'
_diffrn_measurement_specimen_support  'MiTeGen micromount'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0284224000
_diffrn_orient_matrix_UB_12        -0.0584356000
_diffrn_orient_matrix_UB_13        0.0910612000
_diffrn_orient_matrix_UB_21        -0.1536319000
_diffrn_orient_matrix_UB_22        -0.1342699000
_diffrn_orient_matrix_UB_23        -0.0527589000
_diffrn_orient_matrix_UB_31        0.0986462000
_diffrn_orient_matrix_UB_32        -0.0821904000
_diffrn_orient_matrix_UB_33        -0.0055823000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'microfocus sealed tube'
_diffrn_source_type                'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5047
_reflns_number_total               5069
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.773
_refine_diff_density_min           -0.589
_refine_diff_density_rms           0.065
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.038
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       312
_refine_ls_number_reflns           5069
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0202
_refine_ls_R_factor_gt             0.0200
_refine_ls_restrained_S_all        1.038
_refine_ls_shift/su_max            0.003
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0212P)²+0.9208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0497
_refine_ls_wR_factor_ref           0.0498
_olex2_refinement_description
;
1. Restrained distances
 O1S-H1S
 0.84 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     difmap
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 I1 I 0.49503(2) 0.32684(2) 0.90945(2) 0.01525(5) Uani 1 1 d . . . . .
 P1 P 0.51954(5) 0.33633(5) 0.69374(3) 0.01472(9) Uani 1 1 d . . . . .
 O1 O 0.80502(16) 0.30577(16) 0.75893(9) 0.0216(3) Uani 1 1 d . . . . .
 C1 C 0.3602(2) 0.0961(2) 0.90224(12) 0.0197(4) Uani 1 1 d . . . . .
 C2 C 0.4316(3) 0.0094(2) 0.88913(13) 0.0246(4) Uani 1 1 d . . . . .
 H2 H 0.538179 0.051490 0.882509 0.029 Uiso 1 1 calc R U . . .
 O2 O 0.83315(16) 0.34531(17) 0.91087(9) 0.0242(3) Uani 1 1 d . . . . .
 C3 C 0.3434(3) -0.1419(2) 0.88580(14) 0.0297(5) Uani 1 1 d . . . . .
 H3 H 0.389678 -0.203681 0.876467 0.036 Uiso 1 1 calc R U . . .
 C4 C 0.1892(3) -0.2006(2) 0.89612(15) 0.0323(5) Uani 1 1 d . . . . .
 H4 H 0.129903 -0.303192 0.893898 0.039 Uiso 1 1 calc R U . . .
 C5 C 0.1194(3) -0.1124(2) 0.90968(15) 0.0309(5) Uani 1 1 d . . . . .
 H5 H 0.013143 -0.154624 0.916917 0.037 Uiso 1 1 calc R U . . .
 C6 C 0.2051(2) 0.0384(2) 0.91269(14) 0.0244(4) Uani 1 1 d . . . . .
 H6 H 0.158488 0.100047 0.921673 0.029 Uiso 1 1 calc R U . . .
 C7 C 0.5995(2) 0.3220(2) 0.80596(12) 0.0175(4) Uani 1 1 d . . . . .
 C8 C 0.7511(2) 0.3224(2) 0.82214(13) 0.0180(4) Uani 1 1 d . . . . .
 C9 C 0.9913(2) 0.3539(3) 0.92599(15) 0.0288(4) Uani 1 1 d . . . . .
 H9A H 1.051321 0.422756 0.888066 0.043 Uiso 1 1 calc R U . . .
 H9B H 0.981079 0.257345 0.909519 0.043 Uiso 1 1 calc R U . . .
 H9C H 1.048429 0.387315 0.990631 0.043 Uiso 1 1 calc R U . . .
 C10 C 0.4289(2) 0.1692(2) 0.61630(13) 0.0182(4) Uani 1 1 d . . . . .
 C11 C 0.4497(2) 0.0494(2) 0.64378(13) 0.0205(4) Uani 1 1 d . . . . .
 H11 H 0.512670 0.055235 0.703302 0.025 Uiso 1 1 calc R U . . .
 C12 C 0.3784(2) -0.0787(2) 0.58414(15) 0.0245(4) Uani 1 1 d . . . . .
 H12 H 0.393538 -0.160224 0.602823 0.029 Uiso 1 1 calc R U . . .
 C13 C 0.2851(2) -0.0885(2) 0.49723(15) 0.0270(4) Uani 1 1 d . . . . .
 H13 H 0.236812 -0.176310 0.456515 0.032 Uiso 1 1 calc R U . . .
 C14 C 0.2628(3) 0.0306(3) 0.47013(15) 0.0298(5) Uani 1 1 d . . . . .
 H14 H 0.198178 0.023833 0.410950 0.036 Uiso 1 1 calc R U . . .
 C15 C 0.3343(2) 0.1593(2) 0.52908(14) 0.0246(4) Uani 1 1 d . . . . .
 H15 H 0.319115 0.240698 0.510213 0.030 Uiso 1 1 calc R U . . .
 C16 C 0.3617(2) 0.3864(2) 0.69124(12) 0.0160(3) Uani 1 1 d . . . . .
 C17 C 0.2080(2) 0.2768(2) 0.68915(13) 0.0203(4) Uani 1 1 d . . . . .
 H17 H 0.185415 0.177226 0.683377 0.024 Uiso 1 1 calc R U . . .
 C18 C 0.0889(2) 0.3152(2) 0.69559(13) 0.0222(4) Uani 1 1 d . . . . .
 H18 H -0.015511 0.241342 0.694409 0.027 Uiso 1 1 calc R U . . .
 C19 C 0.1211(2) 0.4603(2) 0.70372(13) 0.0216(4) Uani 1 1 d . . . . .
 H19 H 0.038926 0.485474 0.708096 0.026 Uiso 1 1 calc R U . . .
 C20 C 0.2735(2) 0.5690(2) 0.70550(13) 0.0216(4) Uani 1 1 d . . . . .
 H20 H 0.295184 0.668416 0.710818 0.026 Uiso 1 1 calc R U . . .
 C21 C 0.3944(2) 0.5322(2) 0.69949(13) 0.0204(4) Uani 1 1 d . . . . .
 H21 H 0.498731 0.606461 0.701020 0.025 Uiso 1 1 calc R U . . .
 C22 C 0.6753(2) 0.4767(2) 0.65074(12) 0.0172(4) Uani 1 1 d . . . . .
 C23 C 0.6973(2) 0.4549(2) 0.56468(13) 0.0207(4) Uani 1 1 d . . . . .
 H23 H 0.626084 0.366954 0.525277 0.025 Uiso 1 1 calc R U . . .
 C24 C 0.8239(2) 0.5624(3) 0.53682(13) 0.0255(4) Uani 1 1 d . . . . .
 H24 H 0.839604 0.547275 0.478506 0.031 Uiso 1 1 calc R U . . .
 C25 C 0.9270(2) 0.6913(2) 0.59356(14) 0.0260(4) Uani 1 1 d . . . . .
 H25 H 1.012963 0.764588 0.574035 0.031 Uiso 1 1 calc R U . . .
 C26 C 0.9049(2) 0.7136(2) 0.67910(14) 0.0252(4) Uani 1 1 d . . . . .
 H26 H 0.975032 0.802586 0.717695 0.030 Uiso 1 1 calc R U . . .
 C27 C 0.7802(2) 0.6058(2) 0.70838(13) 0.0209(4) Uani 1 1 d . . . . .
 H27 H 0.766640 0.620217 0.767423 0.025 Uiso 1 1 calc R U . . .
 Cl1 Cl 0.66836(5) 0.66901(5) 0.92937(3) 0.02269(10) Uani 1 1 d . . . . .
 O1S O 0.6257(2) 0.8642(2) 0.78042(16) 0.0559(6) Uani 1 1 d D . . . .
 H1S H 0.626(5) 0.812(4) 0.825(2) 0.084 Uiso 1 1 d D U . . .
 C2S C 0.7786(3) 0.9737(3) 0.7980(2) 0.0482(7) Uani 1 1 d . . . . .
 H2SA H 0.780694 1.052324 0.761621 0.072 Uiso 1 1 calc R U . . .
 H2SB H 0.848303 0.936170 0.781877 0.072 Uiso 1 1 calc R U . . .
 H2SC H 0.816788 1.011413 0.863188 0.072 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 I1 C1 2.134(2) . ?
 I1 C7 2.0509(17) . ?
 I1 Cl1 3.1411(5) . ?
 P1 C7 1.7357(18) . ?
 P1 C10 1.808(2) . ?
 P1 C16 1.8001(19) . ?
 P1 C22 1.8156(19) . ?
 O1 C8 1.228(2) . ?
 C1 C2 1.383(3) . ?
 C1 C6 1.387(3) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.401(3) . ?
 O2 C8 1.354(2) . ?
 O2 C9 1.448(2) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.378(4) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.386(4) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.395(3) . ?
 C6 H6 0.9500 . ?
 C7 C8 1.422(3) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 C11 1.391(3) . ?
 C10 C15 1.398(3) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.387(3) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.390(3) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.389(3) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.386(3) . ?
 C15 H15 0.9500 . ?
 C16 C17 1.401(3) . ?
 C16 C21 1.392(3) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.389(3) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.385(3) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.390(3) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.394(3) . ?
 C21 H21 0.9500 . ?
 C22 C23 1.396(3) . ?
 C22 C27 1.394(3) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.390(3) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.383(3) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.390(3) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.391(3) . ?
 C27 H27 0.9500 . ?
 O1S H1S 0.863(19) . ?
 O1S C2S 1.362(3) . ?
 C2S H2SA 0.9800 . ?
 C2S H2SB 0.9800 . ?
 C2S H2SC 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C1 I1 Cl1 174.24(5) . . ?
 C7 I1 C1 95.93(8) . . ?
 C7 I1 Cl1 89.39(6) . . ?
 C7 P1 C10 114.69(9) . . ?
 C7 P1 C16 108.82(8) . . ?
 C7 P1 C22 109.35(9) . . ?
 C10 P1 C22 108.93(9) . . ?
 C16 P1 C10 105.70(9) . . ?
 C16 P1 C22 109.21(9) . . ?
 C2 C1 I1 118.86(15) . . ?
 C2 C1 C6 122.21(19) . . ?
 C6 C1 I1 118.92(15) . . ?
 C1 C2 H2 120.7 . . ?
 C1 C2 C3 118.6(2) . . ?
 C3 C2 H2 120.7 . . ?
 C8 O2 C9 115.33(15) . . ?
 C2 C3 H3 120.1 . . ?
 C4 C3 C2 119.7(2) . . ?
 C4 C3 H3 120.1 . . ?
 C3 C4 H4 119.5 . . ?
 C3 C4 C5 121.1(2) . . ?
 C5 C4 H4 119.5 . . ?
 C4 C5 H5 120.0 . . ?
 C4 C5 C6 120.0(2) . . ?
 C6 C5 H5 120.0 . . ?
 C1 C6 C5 118.4(2) . . ?
 C1 C6 H6 120.8 . . ?
 C5 C6 H6 120.8 . . ?
 P1 C7 I1 122.37(10) . . ?
 C8 C7 I1 122.54(13) . . ?
 C8 C7 P1 114.76(13) . . ?
 O1 C8 O2 122.34(17) . . ?
 O1 C8 C7 121.64(17) . . ?
 O2 C8 C7 116.01(16) . . ?
 O2 C9 H9A 109.5 . . ?
 O2 C9 H9B 109.5 . . ?
 O2 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C11 C10 P1 120.35(15) . . ?
 C11 C10 C15 119.77(18) . . ?
 C15 C10 P1 119.86(15) . . ?
 C10 C11 H11 120.0 . . ?
 C12 C11 C10 119.90(18) . . ?
 C12 C11 H11 120.0 . . ?
 C11 C12 H12 119.8 . . ?
 C11 C12 C13 120.4(2) . . ?
 C13 C12 H12 119.8 . . ?
 C12 C13 H13 120.1 . . ?
 C14 C13 C12 119.7(2) . . ?
 C14 C13 H13 120.1 . . ?
 C13 C14 H14 119.9 . . ?
 C15 C14 C13 120.3(2) . . ?
 C15 C14 H14 119.9 . . ?
 C10 C15 H15 120.0 . . ?
 C14 C15 C10 119.9(2) . . ?
 C14 C15 H15 120.0 . . ?
 C17 C16 P1 118.87(15) . . ?
 C21 C16 P1 120.73(14) . . ?
 C21 C16 C17 120.16(17) . . ?
 C16 C17 H17 120.3 . . ?
 C18 C17 C16 119.41(19) . . ?
 C18 C17 H17 120.3 . . ?
 C17 C18 H18 119.8 . . ?
 C19 C18 C17 120.50(18) . . ?
 C19 C18 H18 119.8 . . ?
 C18 C19 H19 119.9 . . ?
 C18 C19 C20 120.15(18) . . ?
 C20 C19 H19 119.9 . . ?
 C19 C20 H20 120.0 . . ?
 C19 C20 C21 120.0(2) . . ?
 C21 C20 H20 120.0 . . ?
 C16 C21 C20 119.79(18) . . ?
 C16 C21 H21 120.1 . . ?
 C20 C21 H21 120.1 . . ?
 C23 C22 P1 121.85(15) . . ?
 C27 C22 P1 118.11(14) . . ?
 C27 C22 C23 119.94(18) . . ?
 C22 C23 H23 120.1 . . ?
 C24 C23 C22 119.76(19) . . ?
 C24 C23 H23 120.1 . . ?
 C23 C24 H24 119.8 . . ?
 C25 C24 C23 120.35(18) . . ?
 C25 C24 H24 119.8 . . ?
 C24 C25 H25 120.0 . . ?
 C24 C25 C26 120.01(19) . . ?
 C26 C25 H25 120.0 . . ?
 C25 C26 H26 119.9 . . ?
 C25 C26 C27 120.2(2) . . ?
 C27 C26 H26 119.9 . . ?
 C22 C27 H27 120.1 . . ?
 C26 C27 C22 119.74(18) . . ?
 C26 C27 H27 120.1 . . ?
 C2S O1S H1S 105(3) . . ?
 O1S C2S H2SA 109.5 . . ?
 O1S C2S H2SB 109.5 . . ?
 O1S C2S H2SC 109.5 . . ?
 H2SA C2S H2SB 109.5 . . ?
 H2SA C2S H2SC 109.5 . . ?
 H2SB C2S H2SC 109.5 . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
  _geom_hbond_publ_flag
 O1S H1S Cl1 0.863(19) 2.27(2) 3.116(2) 167(4) . yes

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 I1 C1 C2 C3 179.07(14) . . . . ?
 I1 C1 C6 C5 -178.73(15) . . . . ?
 I1 C7 C8 O1 173.10(15) . . . . ?
 I1 C7 C8 O2 -8.4(3) . . . . ?
 P1 C7 C8 O1 -13.3(3) . . . . ?
 P1 C7 C8 O2 165.26(14) . . . . ?
 P1 C10 C11 C12 179.42(14) . . . . ?
 P1 C10 C15 C14 -179.04(16) . . . . ?
 P1 C16 C17 C18 174.19(15) . . . . ?
 P1 C16 C21 C20 -174.35(14) . . . . ?
 P1 C22 C23 C24 -176.35(15) . . . . ?
 P1 C22 C27 C26 177.53(16) . . . . ?
 C1 C2 C3 C4 -0.4(3) . . . . ?
 C2 C1 C6 C5 -0.1(3) . . . . ?
 C2 C3 C4 C5 0.1(3) . . . . ?
 C3 C4 C5 C6 0.3(3) . . . . ?
 C4 C5 C6 C1 -0.3(3) . . . . ?
 C6 C1 C2 C3 0.4(3) . . . . ?
 C7 P1 C10 C11 -10.71(18) . . . . ?
 C7 P1 C10 C15 167.85(15) . . . . ?
 C7 P1 C16 C17 -83.44(16) . . . . ?
 C7 P1 C16 C21 90.87(17) . . . . ?
 C7 P1 C22 C23 134.15(16) . . . . ?
 C7 P1 C22 C27 -42.19(18) . . . . ?
 C9 O2 C8 O1 2.0(3) . . . . ?
 C9 O2 C8 C7 -176.51(18) . . . . ?
 C10 P1 C7 I1 -108.19(12) . . . . ?
 C10 P1 C7 C8 78.15(17) . . . . ?
 C10 P1 C16 C17 40.21(17) . . . . ?
 C10 P1 C16 C21 -145.48(15) . . . . ?
 C10 P1 C22 C23 8.11(19) . . . . ?
 C10 P1 C22 C27 -168.23(15) . . . . ?
 C10 C11 C12 C13 -0.5(3) . . . . ?
 C11 C10 C15 C14 -0.5(3) . . . . ?
 C11 C12 C13 C14 -0.2(3) . . . . ?
 C12 C13 C14 C15 0.6(3) . . . . ?
 C13 C14 C15 C10 -0.3(3) . . . . ?
 C15 C10 C11 C12 0.9(3) . . . . ?
 C16 P1 C7 I1 9.93(15) . . . . ?
 C16 P1 C7 C8 -163.72(15) . . . . ?
 C16 P1 C10 C11 -130.58(15) . . . . ?
 C16 P1 C10 C15 47.98(18) . . . . ?
 C16 P1 C22 C23 -106.88(17) . . . . ?
 C16 P1 C22 C27 76.78(17) . . . . ?
 C16 C17 C18 C19 0.2(3) . . . . ?
 C17 C16 C21 C20 -0.1(3) . . . . ?
 C17 C18 C19 C20 0.0(3) . . . . ?
 C18 C19 C20 C21 -0.3(3) . . . . ?
 C19 C20 C21 C16 0.3(3) . . . . ?
 C21 C16 C17 C18 -0.2(3) . . . . ?
 C22 P1 C7 I1 129.14(11) . . . . ?
 C22 P1 C7 C8 -44.51(18) . . . . ?
 C22 P1 C10 C11 112.18(16) . . . . ?
 C22 P1 C10 C15 -69.26(17) . . . . ?
 C22 P1 C16 C17 157.26(14) . . . . ?
 C22 P1 C16 C21 -28.43(17) . . . . ?
 C22 C23 C24 C25 -0.6(3) . . . . ?
 C23 C22 C27 C26 1.1(3) . . . . ?
 C23 C24 C25 C26 0.3(3) . . . . ?
 C24 C25 C26 C27 0.7(3) . . . . ?
 C25 C26 C27 C22 -1.4(3) . . . . ?
 C27 C22 C23 C24 -0.1(3) . . . . ?

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_olex2_exptl_crystal_mounting_method  'in fomblin film on a micromount'
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.265
_oxdiff_exptl_absorpt_empirical_full_min  0.709

data_1d
_nottingham_internal_coll_name     AGMODU
_nottingham_internal_coll_number   19711
_nottingham_internal_coll_client   AG/MOD
_nottingham_internal_coll_type     custom
_nottingham_internal_coll_frame_method  '\w scans'
_nottingham_internal_coll_frame_time  '16.00, 4.00'
_nottingham_internal_coll_frame_width  1.00
_nottingham_internal_coll_user     pcxag13
_nottingham_internal_coll_date     14/03/2024
_nottingham_internal_coll_location  NOTTS
_nottingham_internal_coll_instrument  'GVA, PL13110002'
_nottingham_internal_NCS_number    ?
_nottingham_internal_process_date  20/03/2024
_nottingham_internal_process_user  pcxag13
_nottingham_internal_solution_date  06/06/2024
_nottingham_internal_solution_user  pczspa
_nottingham_internal_refinement_date  06/06/2024
_nottingham_internal_refinement_user  pczspa
_nottingham_internal_self_archive_date  ?
_nottingham_internal_self_validation_date  ?
_nottingham_internal_self_validation_user  ?
_nottingham_internal_validation_date  06/06/2024
_nottingham_internal_validation_user  pczspa
_nottingham_internal_archive_date  ?
_refine_special_details
;
Large residual electron density peaks with heights 4.26 and 3.69 e %A^-3 are located on opposite sides of iodine atom I1 at distances of 1.03 and 0.96 %A respectively. These peaks are likely caused by deficiencies in the efficacy of the Gaussian face-based absorption correction for the heavy atom structure that was lamentably collected using Cu radiation. The influence of the heavy atoms on the Fourier map may have perturbed the coordinates of nearby lighter atoms and hence decreased the precision of derived C-C distances.

 The location of the water hydrogen atoms for residue O1W were not apparent in the electron density map, despite the presence of two appropriately located hydrogen bond acceptor atoms. The water residue is refined as rigid body (AFIX 6) with O-H distance fixed at 0.87 %A and an H...H distance of 1.38 %A. All other hydrogen atoms were observed in the electron density map before being geometrically placed and refined with a riding model.
;
_vrf_PLAT342_1d
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0236 Ang.  
RESPONSE:
 Large residual electron density peaks with heights 4.26 and 3.69 e %A^-3 are
 located on opposite sides of iodine atom I1 at distances of 1.03 and 0.96 %A
 respectively. These peaks are likely caused by deficiencies in the efficacy
 of the Gaussian face-based absorption correction for the heavy atom structure
 that was lamentably collected using Cu radiation. The influence of the heavy
 atoms on the Fourier map may have perturbed the coordinates of nearby lighter
 atoms and hence decreased the precision of derived C-C distances.
;
_vrf_PLAT971_1d
;
PROBLEM: Check Calcd Resid. Dens.  0.99Ang From I1              3.98 eA-3  
RESPONSE:
 Large residual electron density peaks with heights 4.26 and 3.69 e %A^-3 are
 located on opposite sides of iodine atom I1 at distances of 1.03 and 0.96 %A
 respectively. These peaks are likely caused by deficiencies in the efficacy
 of the Gaussian face-based absorption correction for the heavy atom structure
 that was lamentably collected using Cu radiation.
;
_vrf_PLAT972_1d
;
PROBLEM: Check Calcd Resid. Dens.  0.80Ang From I1             -3.16 eA-3  
RESPONSE:
 Large residual electron density peaks with heights 4.26 and 3.69 e %A^-3 are
 located on opposite sides of iodine atom I1 at distances of 1.03 and 0.96 %A
 respectively. These peaks are likely caused by deficiencies in the efficacy
 of the Gaussian face-based absorption correction for the heavy atom structure
 that was lamentably collected using Cu radiation.
;
_audit_creation_date               2024-06-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C27 H23 I N O5 P, H2 O'
_chemical_formula_sum              'C27 H25 I N O6 P'
_chemical_formula_weight           617.35
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C27 H23 I N O5 P'
_chemical_oxdiff_usercomment      
 'AGMODU #19711 GVA-2152 AJG/MOD fomblin oil on micromount'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     9.6938(8)
_cell_length_b                     9.8329(10)
_cell_length_c                     15.9817(11)
_cell_angle_alpha                  73.248(8)
_cell_angle_beta                   87.642(6)
_cell_angle_gamma                  61.128(9)
_cell_volume                       1268.6(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      7234
_cell_measurement_temperature      120(2)
_cell_measurement_theta_max        72.3630
_cell_measurement_theta_min        5.1630
_shelx_estimated_absorpt_T_max     0.596
_shelx_estimated_absorpt_T_min     0.292
_exptl_absorpt_coefficient_mu      10.881
_exptl_absorpt_correction_T_max    0.726
_exptl_absorpt_correction_T_min    0.316
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.63a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.616
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         irregular
_exptl_crystal_F_000               620
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 1 1 10 0.0527
 4 -2 -2 0.0895
 -1 -2 -10 0.0525
 -4 2 3 0.0443
 -4 -4 6 0.0405
 5 5 -2 0.0089
 -3 -3 -9 0.0545
 -5 -5 1 0.0443
 -4 1 -5 0.0290
 4 -1 6 0.0856
 -2 -1 -10 0.0377
 -3 3 6 0.0534

_exptl_crystal_size_max            0.15
_exptl_crystal_size_mid            0.11
_exptl_crystal_size_min            0.053
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 0.8326 0.6663 9.8905 -0.0440 0.1025 0.9855
 3.9442 -2.0562 -2.1832 -0.1939 -0.9222 0.1196
 -0.8562 -1.6899 -9.9873 -0.1096 -0.2013 -0.9426
 -3.9622 2.0223 3.1633 0.1723 0.9398 -0.0224
 -4.1582 -4.2213 5.5227 -0.8137 0.4004 0.5266
 5.1168 5.1244 -2.4929 0.9203 -0.4212 -0.2211
 -2.8757 -2.7092 -9.0893 -0.3198 0.0624 -0.9165
 -5.0808 -5.0567 0.5327 -0.8773 0.3860 0.0268
 -3.8419 1.2693 -4.7743 0.1909 0.7001 -0.7567
 3.8239 -1.3031 5.7544 -0.2124 -0.6825 0.8538
 -1.8215 -0.6471 -9.8831 0.0264 0.0698 -1.0425
 -3.0037 2.9254 6.1930 0.2789 0.9190 0.2831

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1073
_diffrn_reflns_av_unetI/netI       0.0781
_diffrn_reflns_Laue_measured_fraction_full  0.978
_diffrn_reflns_Laue_measured_fraction_max  0.907
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              15472
_diffrn_reflns_point_group_measured_fraction_full  0.978
_diffrn_reflns_point_group_measured_fraction_max  0.907
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           76.119
_diffrn_reflns_theta_min           5.247
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        120(2)
_diffrn_crystal_treatment          'flash frozen in gaseous N2'
_diffrn_detector                   'CCD area detector'
_diffrn_detector_area_resol_mean   4.2207
_diffrn_detector_type              'Agilent Diffraction Titan S2 detector'
_diffrn_measured_fraction_theta_full  0.978
_diffrn_measured_fraction_theta_max  0.907
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -95.00  -6.00   1.00    4.00    --  -41.37 125.00-120.00   89
  2  ω      3.00  28.00   1.00    4.00    --  -41.37  38.00-180.00   25
  3  ω     -4.00  36.00   1.00    4.00    --  -41.37  19.00-120.00   40
  4  ω     -2.00  34.00   1.00    4.00    --  -41.37  17.00  34.00   36
  5  ω     10.00  36.00   1.00    4.00    --   41.37  76.00 128.25   26
  6  ω     17.00  73.00   1.00    4.00    --   41.37  57.00-180.00   56
  7  ω     12.00  40.00   1.00    4.00    --   41.37  82.00 -19.69   28
  8  ω     17.00 110.00   1.00    4.00    --   41.37  38.00 120.00   93
  9  ω     14.00 112.00   1.00    4.00    --   41.37  69.00-141.80   98
 10  ω     16.00  46.00   1.00    4.00    --   41.37  57.00 -30.00   30
 11  ω     10.00  37.00   1.00    4.00    --   41.37  77.00 -78.63   27
 12  ω     10.00  38.00   1.00    4.00    --   41.37  77.00  59.73   28
 13  ω    -21.00  73.00   1.00    4.00    --   41.37 -77.00  90.00   94
 14  ω     22.00 110.00   1.00    4.00    --   41.37  57.00   0.00   88
 15  ω    132.00 172.00   1.00   16.00    --  101.44  68.00-144.94   40
 16  ω     73.00 111.00   1.00   16.00    --  101.44  68.00-144.94   38
 17  ω    117.00 160.00   1.00   16.00    --  101.44  61.00 -49.24   43
 18  ω     72.00 106.00   1.00   16.00    --  101.44  71.00 -75.45   34
 19  ω     75.00 167.00   1.00   16.00    --  101.44  61.00 -90.00   92
 20  ω    131.00 167.00   1.00   16.00    --  101.44  62.00-161.69   36
 21  ω     75.00 106.00   1.00   16.00    --  101.44  61.00 -49.24   31
 22  ω     31.00 113.00   1.00   16.00    --  101.44-125.00  30.00   82
 23  ω     32.00  92.00   1.00   16.00    --  101.44 -61.00 120.00   60
 24  ω     74.00 101.00   1.00   16.00    --  101.44  62.00-161.69   27
 25  ω     38.00  63.00   1.00   16.00    --  101.44-125.00 150.00   25
 26  ω     79.00 112.00   1.00   16.00    --  101.44-125.00 150.00   33
 27  ω     76.00 101.00   1.00   16.00    --  101.44  61.00  60.00   25
 28  ω     35.00  93.00   1.00   16.00    --  101.44 -61.00-120.00   58
 29  ω     80.00 108.00   1.00   16.00    --  101.44  45.00 -90.00   28
 30  ω     75.00 101.00   1.00   16.00    --  101.44  61.00-180.00   26
 31  ω     77.00 171.00   1.00   16.00    --  101.44  57.00  30.64   94
 32  ω     47.00 126.00   1.00   16.00    --  101.44 -77.00   0.00   79
 33  ω     77.00 102.00   1.00   16.00    --  101.44  61.00 120.00   25
 34  ω     79.00 106.00   1.00   16.00    --  101.44  45.00  60.00   27
 35  ω     29.00 113.00   1.00   16.00    --  101.44-125.00 -90.00   84
 36  ω     76.00 165.00   1.00   16.00    --  101.44  67.00  72.38   89
 37  ω     75.00 127.00   1.00   16.00    --  101.44  61.00 150.00   52
 38  ω     75.00 103.00   1.00   16.00    --  101.44  61.00-150.00   28
 39  ω     79.00 106.00   1.00   16.00    --  101.44  45.00  30.00   27
 40  ω     74.00 170.00   1.00   16.00    --  101.44  68.00  97.20   96
 41  ω     75.00 102.00   1.00   16.00    --  101.44  61.00   0.00   27
 42  ω     78.00 104.00   1.00   16.00    --  101.44  45.00   0.00   26
 43  ω     75.00 171.00   1.00   16.00    --  101.44  61.00 -30.00   96
 44  ω     75.00 101.00   1.00   16.00    --  101.44  61.00  90.00   26
 45  ω     75.00 102.00   1.00   16.00    --  101.44  61.00-120.00   27
 46  ω    124.00 168.00   1.00   16.00    --  101.44  61.00-180.00   44
 47  ω     75.00 102.00   1.00   16.00    --  101.44  61.00 134.72   27
 48  ω     73.00 164.00   1.00   16.00    --  101.44  69.00 156.56   91
;
_diffrn_measurement_device         'κ-geometry diffractometer'
_diffrn_measurement_device_type    'SuperNova, Titan S2'
_diffrn_measurement_method         'ω scans'
_diffrn_measurement_specimen_support  'MiTeGen micromount'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0205647000
_diffrn_orient_matrix_UB_12        0.1510992000
_diffrn_orient_matrix_UB_13        -0.0163596000
_diffrn_orient_matrix_UB_21        -0.1722782000
_diffrn_orient_matrix_UB_22        0.0986916000
_diffrn_orient_matrix_UB_23        0.0182223000
_diffrn_orient_matrix_UB_31        0.0573521000
_diffrn_orient_matrix_UB_32        -0.0525656000
_diffrn_orient_matrix_UB_33        0.0983596000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'microfocus sealed tube'
_diffrn_source_type                'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4030
_reflns_number_total               4816
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_data_collection        
 'CrysAlisPro system (CCD 41.123a (release 20-01-2022))'
_computing_data_reduction          'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           4.261
_refine_diff_density_min           -3.371
_refine_diff_density_rms           0.282
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.052
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       329
_refine_ls_number_reflns           4816
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1231
_refine_ls_R_factor_gt             0.1037
_refine_ls_restrained_S_all        1.052
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1462P)²+37.9814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2763
_refine_ls_wR_factor_ref           0.3022
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     difmap
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 I1 I 0.66681(9) 0.53804(10) 0.10898(5) 0.0326(3) Uani 1 1 d . . . . .
 P2 P 0.6605(4) 0.5389(4) 0.3149(2) 0.0311(7) Uani 1 1 d . . . . .
 C3 C 0.6842(15) 0.6261(16) 0.2090(8) 0.030(3) Uani 1 1 d . . . . .
 C4 C 0.6959(15) 0.7676(15) 0.1894(9) 0.030(3) Uani 1 1 d . . . . .
 O5 O 0.7227(11) 0.8145(11) 0.2478(6) 0.037(2) Uani 1 1 d . . . . .
 O6 O 0.6790(13) 0.8504(11) 0.1027(6) 0.039(2) Uani 1 1 d . . . . .
 C7 C 0.700(2) 0.993(2) 0.0823(11) 0.054(4) Uani 1 1 d . . . . .
 H7A H 0.663166 1.056109 0.020127 0.081 Uiso 1 1 calc R U . . .
 H7B H 0.812549 0.957830 0.094156 0.081 Uiso 1 1 calc R U . . .
 H7C H 0.638415 1.061136 0.119035 0.081 Uiso 1 1 calc R U . . .
 C11 C 0.9126(16) 0.3795(18) 0.1125(9) 0.035(3) Uani 1 1 d . . . . .
 C12 C 1.0201(16) 0.4308(19) 0.1105(9) 0.039(3) Uani 1 1 d . . . . .
 H12 H 0.987103 0.538325 0.111464 0.046 Uiso 1 1 calc R U . . .
 C13 C 1.1777(17) 0.326(2) 0.1072(10) 0.048(4) Uani 1 1 d . . . . .
 H13 H 1.254304 0.360448 0.105551 0.058 Uiso 1 1 calc R U . . .
 C14 C 1.2234(18) 0.166(2) 0.1062(10) 0.049(4) Uani 1 1 d . . . . .
 H14 H 1.331643 0.093699 0.103554 0.059 Uiso 1 1 calc R U . . .
 C15 C 1.116(2) 0.115(2) 0.1089(11) 0.055(4) Uani 1 1 d . . . . .
 H15 H 1.149320 0.007137 0.108420 0.066 Uiso 1 1 calc R U . . .
 C16 C 0.9571(19) 0.2202(19) 0.1125(10) 0.044(4) Uani 1 1 d . . . . .
 H16 H 0.880547 0.185626 0.114882 0.052 Uiso 1 1 calc R U . . .
 C21 C 0.8366(14) 0.4315(16) 0.3922(8) 0.032(3) Uani 1 1 d . . . . .
 C22 C 0.8365(17) 0.3398(18) 0.4762(10) 0.040(3) Uani 1 1 d . . . . .
 H22 H 0.744958 0.330406 0.491200 0.047 Uiso 1 1 calc R U . . .
 C23 C 0.9677(18) 0.2615(18) 0.5387(9) 0.041(3) Uani 1 1 d . . . . .
 H23 H 0.965653 0.199603 0.596214 0.049 Uiso 1 1 calc R U . . .
 C24 C 1.1013(16) 0.2741(18) 0.5167(9) 0.039(3) Uani 1 1 d . . . . .
 H24 H 1.191660 0.220597 0.559170 0.047 Uiso 1 1 calc R U . . .
 C25 C 1.1035(16) 0.3640(19) 0.4337(10) 0.040(3) Uani 1 1 d . . . . .
 H25 H 1.196141 0.371520 0.419375 0.048 Uiso 1 1 calc R U . . .
 C26 C 0.9733(16) 0.4441(17) 0.3702(9) 0.034(3) Uani 1 1 d . . . . .
 H26 H 0.976246 0.506266 0.312954 0.041 Uiso 1 1 calc R U . . .
 C31 C 0.6024(16) 0.3936(19) 0.3136(9) 0.037(3) Uani 1 1 d . . . . .
 C32 C 0.7212(16) 0.2374(18) 0.3165(9) 0.038(3) Uani 1 1 d . . . . .
 H32 H 0.829496 0.206748 0.327484 0.046 Uiso 1 1 calc R U . . .
 C33 C 0.6802(19) 0.1237(18) 0.3029(9) 0.040(3) Uani 1 1 d . . . . .
 H33 H 0.760989 0.017504 0.304293 0.047 Uiso 1 1 calc R U . . .
 C34 C 0.5235(19) 0.1683(18) 0.2879(9) 0.040(3) Uani 1 1 d . . . . .
 H34 H 0.495446 0.093244 0.278530 0.048 Uiso 1 1 calc R U . . .
 C35 C 0.4060(18) 0.324(2) 0.2864(9) 0.041(3) Uani 1 1 d . . . . .
 H35 H 0.297755 0.353628 0.276143 0.049 Uiso 1 1 calc R U . . .
 C36 C 0.4438(15) 0.4335(17) 0.2995(9) 0.031(3) Uani 1 1 d . . . . .
 H36 H 0.361416 0.538447 0.299043 0.038 Uiso 1 1 calc R U . . .
 C41 C 0.5102(16) 0.6979(18) 0.3557(9) 0.038(3) Uani 1 1 d . . . . .
 C42 C 0.5367(17) 0.714(2) 0.4365(9) 0.043(4) Uani 1 1 d . . . . .
 H42 H 0.634569 0.637788 0.472555 0.052 Uiso 1 1 calc R U . . .
 C43 C 0.4244(19) 0.837(2) 0.4647(10) 0.046(4) Uani 1 1 d . . . . .
 H43 H 0.442413 0.844020 0.520959 0.056 Uiso 1 1 calc R U . . .
 C44 C 0.2815(18) 0.9545(19) 0.4103(10) 0.043(4) Uani 1 1 d . . . . .
 H44 H 0.204808 1.044381 0.427786 0.052 Uiso 1 1 calc R U . . .
 C45 C 0.2553(19) 0.936(2) 0.3311(11) 0.047(4) Uani 1 1 d . . . . .
 H45 H 0.157235 1.011386 0.295100 0.056 Uiso 1 1 calc R U . . .
 C46 C 0.3683(17) 0.8111(18) 0.3032(9) 0.041(3) Uani 1 1 d . . . . .
 H46 H 0.349053 0.802336 0.247678 0.049 Uiso 1 1 calc R U . . .
 N1A N 0.2708(15) 0.6735(16) 0.0823(9) 0.042(3) Uani 1 1 d . . . . .
 O2A O 0.3368(11) 0.7297(12) 0.1163(7) 0.040(2) Uani 1 1 d . . . . .
 O3A O 0.1405(14) 0.6906(19) 0.1006(10) 0.069(4) Uani 1 1 d . . . . .
 O4A O 0.3424(13) 0.5982(18) 0.0294(9) 0.065(4) Uani 1 1 d . . . . .
 O1W O 1.0414(19) 0.783(3) 0.2514(10) 0.090(5) Uani 1 1 d G . . . .
 H1WA H 1.064954 0.762516 0.201807 0.135 Uiso 1 1 d G U . . .
 H1WB H 0.939444 0.821251 0.249474 0.135 Uiso 1 1 d G U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 I1 C3 2.072(12) . ?
 I1 C11 2.118(13) . ?
 I1 O2A 2.841(10) . ?
 P2 C3 1.724(14) . ?
 P2 C21 1.799(13) . ?
 P2 C31 1.775(16) . ?
 P2 C41 1.817(14) . ?
 C3 C4 1.395(19) . ?
 C4 O5 1.240(16) . ?
 C4 O6 1.360(17) . ?
 O6 C7 1.457(19) . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C11 C12 1.36(2) . ?
 C11 C16 1.41(2) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.38(2) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.42(3) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.35(3) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.39(2) . ?
 C16 H16 0.9500 . ?
 C21 C22 1.39(2) . ?
 C21 C26 1.41(2) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.39(2) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.38(2) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.37(2) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.39(2) . ?
 C26 H26 0.9500 . ?
 C31 C32 1.39(2) . ?
 C31 C36 1.402(19) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.43(2) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.37(2) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.39(2) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.37(2) . ?
 C36 H36 0.9500 . ?
 C41 C42 1.39(2) . ?
 C41 C46 1.38(2) . ?
 C42 H42 0.9500 . ?
 C42 C43 1.36(2) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.41(2) . ?
 C44 H44 0.9500 . ?
 C44 C45 1.38(2) . ?
 C45 H45 0.9500 . ?
 C45 C46 1.37(2) . ?
 C46 H46 0.9500 . ?
 N1A O2A 1.247(15) . ?
 N1A O3A 1.226(18) . ?
 N1A O4A 1.249(16) . ?
 O1W H1WA 0.8701 . ?
 O1W H1WB 0.8701 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C3 I1 C11 97.0(5) . . ?
 C3 I1 O2A 82.3(4) . . ?
 C11 I1 O2A 175.2(5) . . ?
 C3 P2 C21 114.8(6) . . ?
 C3 P2 C31 108.7(6) . . ?
 C3 P2 C41 109.0(6) . . ?
 C21 P2 C41 107.3(6) . . ?
 C31 P2 C21 106.4(7) . . ?
 C31 P2 C41 110.7(7) . . ?
 P2 C3 I1 119.9(7) . . ?
 C4 C3 I1 120.1(10) . . ?
 C4 C3 P2 119.5(10) . . ?
 O5 C4 C3 121.8(13) . . ?
 O5 C4 O6 121.5(12) . . ?
 O6 C4 C3 116.6(11) . . ?
 C4 O6 C7 116.4(11) . . ?
 O6 C7 H7A 109.5 . . ?
 O6 C7 H7B 109.5 . . ?
 O6 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C12 C11 I1 121.8(11) . . ?
 C12 C11 C16 121.9(13) . . ?
 C16 C11 I1 116.2(11) . . ?
 C11 C12 H12 120.2 . . ?
 C11 C12 C13 119.6(15) . . ?
 C13 C12 H12 120.2 . . ?
 C12 C13 H13 120.6 . . ?
 C12 C13 C14 118.9(16) . . ?
 C14 C13 H13 120.6 . . ?
 C13 C14 H14 119.3 . . ?
 C15 C14 C13 121.4(14) . . ?
 C15 C14 H14 119.3 . . ?
 C14 C15 H15 120.1 . . ?
 C14 C15 C16 119.9(17) . . ?
 C16 C15 H15 120.1 . . ?
 C11 C16 H16 120.9 . . ?
 C15 C16 C11 118.3(16) . . ?
 C15 C16 H16 120.9 . . ?
 C22 C21 P2 119.6(11) . . ?
 C22 C21 C26 119.1(12) . . ?
 C26 C21 P2 121.3(10) . . ?
 C21 C22 H22 119.4 . . ?
 C21 C22 C23 121.2(14) . . ?
 C23 C22 H22 119.4 . . ?
 C22 C23 H23 120.3 . . ?
 C24 C23 C22 119.5(14) . . ?
 C24 C23 H23 120.3 . . ?
 C23 C24 H24 120.0 . . ?
 C25 C24 C23 120.1(13) . . ?
 C25 C24 H24 120.0 . . ?
 C24 C25 H25 119.3 . . ?
 C24 C25 C26 121.5(14) . . ?
 C26 C25 H25 119.3 . . ?
 C21 C26 H26 120.6 . . ?
 C25 C26 C21 118.7(13) . . ?
 C25 C26 H26 120.6 . . ?
 C32 C31 P2 117.9(11) . . ?
 C32 C31 C36 118.5(14) . . ?
 C36 C31 P2 123.2(11) . . ?
 C31 C32 H32 120.0 . . ?
 C31 C32 C33 120.0(14) . . ?
 C33 C32 H32 120.0 . . ?
 C32 C33 H33 120.2 . . ?
 C34 C33 C32 119.7(13) . . ?
 C34 C33 H33 120.2 . . ?
 C33 C34 H34 120.1 . . ?
 C33 C34 C35 119.8(14) . . ?
 C35 C34 H34 120.1 . . ?
 C34 C35 H35 119.5 . . ?
 C36 C35 C34 121.0(14) . . ?
 C36 C35 H35 119.5 . . ?
 C31 C36 H36 119.6 . . ?
 C35 C36 C31 120.9(13) . . ?
 C35 C36 H36 119.6 . . ?
 C42 C41 P2 121.9(11) . . ?
 C46 C41 P2 119.0(11) . . ?
 C46 C41 C42 119.0(13) . . ?
 C41 C42 H42 119.5 . . ?
 C43 C42 C41 121.0(14) . . ?
 C43 C42 H42 119.5 . . ?
 C42 C43 H43 120.0 . . ?
 C42 C43 C44 119.9(14) . . ?
 C44 C43 H43 120.0 . . ?
 C43 C44 H44 120.7 . . ?
 C45 C44 C43 118.6(14) . . ?
 C45 C44 H44 120.7 . . ?
 C44 C45 H45 119.4 . . ?
 C46 C45 C44 121.3(15) . . ?
 C46 C45 H45 119.4 . . ?
 C41 C46 H46 119.9 . . ?
 C45 C46 C41 120.2(14) . . ?
 C45 C46 H46 119.9 . . ?
 O2A N1A O4A 117.8(13) . . ?
 O3A N1A O2A 121.0(13) . . ?
 O3A N1A O4A 121.2(13) . . ?
 N1A O2A I1 105.8(8) . . ?
 H1WA O1W H1WB 104.5 . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
  _geom_hbond_publ_flag
 O1W H1WA O3A 0.87 1.93 2.79(2) 172.6 1_655 yes

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 I1 C3 C4 O5 -172.5(10) . . . . ?
 I1 C3 C4 O6 6.5(16) . . . . ?
 I1 C11 C12 C13 -175.8(11) . . . . ?
 I1 C11 C16 C15 175.9(11) . . . . ?
 P2 C3 C4 O5 15.2(18) . . . . ?
 P2 C3 C4 O6 -165.8(9) . . . . ?
 P2 C21 C22 C23 -177.0(11) . . . . ?
 P2 C21 C26 C25 177.3(11) . . . . ?
 P2 C31 C32 C33 -171.0(11) . . . . ?
 P2 C31 C36 C35 170.4(11) . . . . ?
 P2 C41 C42 C43 177.8(13) . . . . ?
 P2 C41 C46 C45 -177.5(13) . . . . ?
 C3 P2 C21 C22 -171.9(11) . . . . ?
 C3 P2 C21 C26 10.7(13) . . . . ?
 C3 P2 C31 C32 83.8(12) . . . . ?
 C3 P2 C31 C36 -88.4(12) . . . . ?
 C3 P2 C41 C42 -129.1(13) . . . . ?
 C3 P2 C41 C46 47.7(15) . . . . ?
 C3 C4 O6 C7 -176.7(13) . . . . ?
 O5 C4 O6 C7 2.3(19) . . . . ?
 C11 C12 C13 C14 0(2) . . . . ?
 C12 C11 C16 C15 -1(2) . . . . ?
 C12 C13 C14 C15 0(2) . . . . ?
 C13 C14 C15 C16 0(2) . . . . ?
 C14 C15 C16 C11 0(2) . . . . ?
 C16 C11 C12 C13 1(2) . . . . ?
 C21 P2 C3 I1 112.8(8) . . . . ?
 C21 P2 C3 C4 -74.8(12) . . . . ?
 C21 P2 C31 C32 -40.3(12) . . . . ?
 C21 P2 C31 C36 147.5(11) . . . . ?
 C21 P2 C41 C42 -4.2(15) . . . . ?
 C21 P2 C41 C46 172.5(13) . . . . ?
 C21 C22 C23 C24 0(2) . . . . ?
 C22 C21 C26 C25 0(2) . . . . ?
 C22 C23 C24 C25 0(2) . . . . ?
 C23 C24 C25 C26 0(2) . . . . ?
 C24 C25 C26 C21 0(2) . . . . ?
 C26 C21 C22 C23 0(2) . . . . ?
 C31 P2 C3 I1 -6.1(9) . . . . ?
 C31 P2 C3 C4 166.2(10) . . . . ?
 C31 P2 C21 C22 -51.7(13) . . . . ?
 C31 P2 C21 C26 130.9(11) . . . . ?
 C31 P2 C41 C42 111.4(14) . . . . ?
 C31 P2 C41 C46 -71.8(14) . . . . ?
 C31 C32 C33 C34 -1(2) . . . . ?
 C32 C31 C36 C35 -2(2) . . . . ?
 C32 C33 C34 C35 0(2) . . . . ?
 C33 C34 C35 C36 0(2) . . . . ?
 C34 C35 C36 C31 1(2) . . . . ?
 C36 C31 C32 C33 2(2) . . . . ?
 C41 P2 C3 I1 -126.8(8) . . . . ?
 C41 P2 C3 C4 45.5(12) . . . . ?
 C41 P2 C21 C22 66.7(13) . . . . ?
 C41 P2 C21 C26 -110.6(12) . . . . ?
 C41 P2 C31 C32 -156.5(11) . . . . ?
 C41 P2 C31 C36 31.3(14) . . . . ?
 C41 C42 C43 C44 -3(3) . . . . ?
 C42 C41 C46 C45 -1(2) . . . . ?
 C42 C43 C44 C45 4(3) . . . . ?
 C43 C44 C45 C46 -3(3) . . . . ?
 C44 C45 C46 C41 2(3) . . . . ?
 C46 C41 C42 C43 1(3) . . . . ?
 O3A N1A O2A I1 155.5(13) . . . . ?
 O4A N1A O2A I1 -23.9(16) . . . . ?

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_olex2_exptl_crystal_mounting_method  'in fomblin film on a micromount'
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  2.198
_oxdiff_exptl_absorpt_empirical_full_min  0.474

data_1e
_nottingham_internal_coll_name     AGMODK
_nottingham_internal_coll_number   19641
_nottingham_internal_coll_client   AG/MOD
_nottingham_internal_coll_type     custom
_nottingham_internal_coll_frame_method  '\w scans'
_nottingham_internal_coll_frame_time  '6.00, 24.00'
_nottingham_internal_coll_frame_width  0.75
_nottingham_internal_coll_user     pcxag13
_nottingham_internal_coll_date     10/01/2024
_nottingham_internal_coll_location  NOTTS
_nottingham_internal_coll_instrument  'GVA, PL13110002'
_nottingham_internal_NCS_number    ?
_nottingham_internal_process_date  15/01/2024
_nottingham_internal_process_user  pcxag13
_nottingham_internal_solution_date  26/02/2024
_nottingham_internal_solution_user  pcxag13
_nottingham_internal_refinement_date  29/02/2024
_nottingham_internal_refinement_user  pcxag13
_nottingham_internal_self_archive_date  ?
_nottingham_internal_self_validation_date  ?
_nottingham_internal_self_validation_user  ?
_nottingham_internal_validation_date  05/06/2024
_nottingham_internal_validation_user  pczspa
_nottingham_internal_archive_date  ?
_refine_special_details
;
The C-C bond lengths of the phenyl moiety comprising of atoms C10, C11, C12, C13, C14, C15 were restrained to have similar distances (SADI) and the geometry of the rings was restrained to be planar (FLAT). 
Positional disorder is modelled for one of the phenyl substituents of P1; their pairs of occupancies were refined and respectively constrained to sum to unity resulting in values of 0.50(2) for each.
All hydrogen atoms were observed in the electron density map before being geometrically placed and refined with a riding model.
;
_audit_creation_date               2024-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/3'
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C34 H30 I O5 P S'
_chemical_formula_sum              'C34 H30 I O5 P S'
_chemical_formula_weight           708.51
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
_chemical_oxdiff_formula           C34H30IO5PS
_chemical_oxdiff_usercomment      
 'AGMODK #19641 GVA-2120 AJG/MOD fomblin oil on micromount'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'tetragonal'
_space_group_IT_number             96
_space_group_name_H-M_alt          'P 43 21 2'
_space_group_name_Hall             'P 4nw 2abw'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-y+1/2, x+1/2, z+3/4'
 'y+1/2, -x+1/2, z+1/4'
 '-x+1/2, y+1/2, -z+3/4'
 'x+1/2, -y+1/2, -z+1/4'
 'y, x, -z'
 '-y, -x, -z+1/2'

_cell_length_a                     9.93000(10)
_cell_length_b                     9.93000(10)
_cell_length_c                     61.4074(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       6055.07(15)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      39638
_cell_measurement_temperature      120(2)
_cell_measurement_theta_max        70.6180
_cell_measurement_theta_min        4.4760
_shelx_estimated_absorpt_T_max     0.758
_shelx_estimated_absorpt_T_min     0.362
_exptl_absorpt_coefficient_mu      9.796
_exptl_absorpt_correction_T_max    0.875
_exptl_absorpt_correction_T_min    0.391
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.63a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_lustre       .
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.554
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2864
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 -5 3 0.0259
 0 5 -3 0.0259
 -5 -4 -2 0.0534
 -3 4 -5 0.0410
 5 0 4 0.0561
 0 0 -1 0.0181
 0 0 1 0.0085

_exptl_crystal_size_max            0.13
_exptl_crystal_size_mid            0.05
_exptl_crystal_size_min            0.03
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -0.0010 -4.9970 3.0275 0.3100 0.0454 0.7133
 0.0010 4.9970 -3.0275 -0.3100 -0.0454 -0.7133
 -5.0028 -3.9966 -1.9771 0.9490 0.1674 0.2460
 -3.0004 3.9982 -5.0215 0.1727 0.0414 -0.7653
 5.0020 -0.0010 3.9992 -0.7019 -0.1212 0.3233
 0.0001 0.0000 -0.9999 -0.0022 0.0248 -0.0033
 -0.0001 -0.0000 0.9999 0.0022 -0.0248 0.0033

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0620
_diffrn_reflns_av_unetI/netI       0.0252
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         11
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         75
_diffrn_reflns_limit_l_min         -75
_diffrn_reflns_number              90819
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.995
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           70.890
_diffrn_reflns_theta_min           4.511
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        120(2)
_diffrn_crystal_treatment          'flash frozen in gaseous N2'
_diffrn_detector                   'CCD area detector'
_diffrn_detector_area_resol_mean   4.2207
_diffrn_detector_type              'Agilent Diffraction Titan S2 detector'
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -42.00  49.50   0.75    6.00    --  -35.17  57.00 -90.00  122
  2  ω   -121.00 -92.50   0.75    6.00    --  -35.17-125.00 -30.00   38
  3  ω     -4.00  52.25   0.75    6.00    --  -35.17  19.00-150.00   75
  4  ω   -108.00 -79.50   0.75    6.00    --  -35.17-125.00-120.00   38
  5  ω   -129.00 -93.75   0.75    6.00    --  -35.17 -77.00 -30.00   47
  6  ω      6.00  82.50   0.75    6.00    --   35.17 -99.00  60.00  102
  7  ω     15.00 113.25   0.75    6.00    --   35.17  38.00 -90.00  131
  8  ω     -6.00  36.00   0.75    6.00    --   35.17  77.00  90.00   56
  9  ω     59.00 101.00   0.75    6.00    --   35.17  57.00  60.00   56
 10  ω      6.00  69.00   0.75    6.00    --   35.17 -99.00 -30.00   84
 11  ω     11.00 116.00   0.75    6.00    --   35.17  57.00 -30.00  140
 12  ω      1.00  43.00   0.75    6.00    --   35.17  77.00 -60.00   56
 13  ω      4.00 102.25   0.75    6.00    --   35.17  38.00-180.00  131
 14  ω     79.00 128.50   0.75    6.00    --   35.17 156.00 -66.00   66
 15  ω     -6.00  36.00   0.75    6.00    --   35.17  77.00-150.00   56
 16  ω      2.00  44.00   0.75    6.00    --   35.17  57.00  60.00   56
 17  ω     66.00  94.50   0.75   24.00    --  104.89  69.00  78.08   38
 18  ω     65.00 135.50   0.75   24.00    --  104.89  70.00 -57.87   94
 19  ω     66.00  94.50   0.75   24.00    --  104.89  67.00-123.42   38
 20  ω     66.00  94.50   0.75   24.00    --  104.89  66.00 -15.70   38
 21  ω     68.00  96.50   0.75   24.00    --  104.89  61.00 150.00   38
 22  ω     66.00  94.50   0.75   24.00    --  104.89  69.00  31.84   38
 23  ω     65.00 107.00   0.75   24.00    --  104.89  43.00 164.48   56
 24  ω    116.00 172.25   0.75   24.00    --  104.89  61.00 120.00   75
 25  ω     12.00 103.50   0.75   24.00    --  104.89 -94.00-180.00  122
 26  ω     66.00  94.50   0.75   24.00    --  104.89  69.00-115.81   38
 27  ω     68.00  96.50   0.75   24.00    --  104.89  61.00   0.00   38
 28  ω     13.00 104.50   0.75   24.00    --  104.89 -94.00  90.00  122
 29  ω     19.00 103.00   0.75   24.00    --  104.89 -94.00 -90.00  112
 30  ω     25.00 109.00   0.75   24.00    --  104.89-119.00  52.00  112
 31  ω     65.00 177.50   0.75   24.00    --  104.89  70.00  65.50  150
 32  ω    113.00 141.50   0.75   24.00    --  104.89  61.00  30.00   38
 33  ω     65.00 177.50   0.75   24.00    --  104.89  71.00   5.29  150
 34  ω     67.00 172.00   0.75   24.00    --  104.89  65.00-101.27  140
 35  ω     68.00 173.00   0.75   24.00    --  104.89  59.00 176.09  140
 36  ω     68.00 138.50   0.75   24.00    --  104.89  61.00  60.00   94
 37  ω     67.00  95.50   0.75   24.00    --  104.89  63.00 -85.34   38
 38  ω    102.00 130.50   0.75   24.00    --  104.89 -77.00 120.00   38
 39  ω     68.00  96.50   0.75   24.00    --  104.89  61.00 -30.00   38
 40  ω     68.00  96.50   0.75   24.00    --  104.89  61.00  30.00   38
 41  ω     65.00 177.50   0.75   24.00    --  104.89  71.00  85.56  150
 42  ω    104.00 174.50   0.75   24.00    --  104.89 111.00-180.00   94
 43  ω     66.00 164.25   0.75   24.00    --  104.89  45.00-120.00  131
 44  ω     68.00  96.50   0.75   24.00    --  104.89  61.00 -60.00   38
 45  ω     66.00 108.00   0.75   24.00    --  104.89  67.00 152.69   56
 46  ω     13.00  69.25   0.75   24.00    --  104.89 -77.00 120.00   75
 47  ω     66.00 178.50   0.75   24.00    --  104.89  66.00 -26.61  150
 48  ω     68.00  96.50   0.75   24.00    --  104.89  61.00 120.00   38
 49  ω     53.00  95.00   0.75   24.00    --  104.89 -61.00 -90.00   56
 50  ω     67.00  95.50   0.75   24.00    --  104.89  50.00 -54.76   38
 51  ω     65.00  93.50   0.75   24.00    --  104.89  70.00 176.14   38
 52  ω     67.00  95.50   0.75   24.00    --  104.89  50.00 123.95   38
 53  ω     66.00 122.25   0.75   24.00    --  104.89  66.00-158.99   75
 54  ω     66.00  94.50   0.75   24.00    --  104.89  68.00-133.41   38
;
_diffrn_measurement_device         'κ-geometry diffractometer'
_diffrn_measurement_device_type    'SuperNova, Titan S2'
_diffrn_measurement_method         'ω scans'
_diffrn_measurement_specimen_support  'MiTeGen micromount'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.1421032000
_diffrn_orient_matrix_UB_12        -0.0606734000
_diffrn_orient_matrix_UB_13        0.0022120000
_diffrn_orient_matrix_UB_21        -0.0044258000
_diffrn_orient_matrix_UB_22        -0.0240924000
_diffrn_orient_matrix_UB_23        -0.0247767000
_diffrn_orient_matrix_UB_31        0.0619734000
_diffrn_orient_matrix_UB_32        -0.1407633000
_diffrn_orient_matrix_UB_33        0.0032953000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'microfocus sealed tube'
_diffrn_source_type                'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage           0.648
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.990
_reflns_number_gt                  5687
_reflns_number_total               5809
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_data_collection        
 'CrysAlisPro system (CCD 41.123a (release 20-01-2022))'
_computing_data_reduction          'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.717
_refine_diff_density_min           -0.978
_refine_diff_density_rms           0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 2175 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.016(2)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.086
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       436
_refine_ls_number_reflns           5809
_refine_ls_number_restraints       54
_refine_ls_R_factor_all            0.0307
_refine_ls_R_factor_gt             0.0298
_refine_ls_restrained_S_all        1.082
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0322P)²+10.0468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0740
_refine_ls_wR_factor_ref           0.0744
_olex2_refinement_description
;
1. Restrained distances
 C10-C15 = C15-C14 = C14-C13 = C13-C12 = C12-C11 = C11-C10
 1.39 with sigma of 0.01
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C14-H14 \\sim C14A-H14A
 with sigma of 0.02
 C10-C14 \\sim C15-C13 \\sim C14-C12 \\sim C13-C11 \\sim C12-C10 \\sim C11-C15
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C10-C14 \\sim C10A-C14A
 with sigma of 0.04
 C15-H14 \\sim C15A-H14A
 with sigma of 0.04
 C11-H11 \\sim C11A-H11A
 with sigma of 0.02
 H15-C14 \\sim H15A-C14A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 P1-C11 \\sim P1-C11A
 with sigma of 0.04
 P1-C10 \\sim P1-C10A
 with sigma of 0.02
 C13-H14 \\sim C13A-H14A
 with sigma of 0.04
 C10-H11 \\sim C10A-H11A
 with sigma of 0.04
 H13-C14 \\sim H13A-C14A
 with sigma of 0.04
 C10-C15 \\sim C10A-C15A
 with sigma of 0.02
 C15-C11 \\sim C15A-C11A
 with sigma of 0.04
 C15-H15 \\sim C15A-H15A
 with sigma of 0.02
 C12-H11 \\sim C12A-H11A
 with sigma of 0.04
 H12-C11 \\sim H12A-C11A
 with sigma of 0.04
 C12-H12 \\sim C12A-H12A
 with sigma of 0.02
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C13-H13 \\sim C13A-H13A
 with sigma of 0.02
 P1-C15 \\sim P1-C15A
 with sigma of 0.04
 C10-H15 \\sim C10A-H15A
 with sigma of 0.04
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C15-C13 \\sim C15A-C13A
 with sigma of 0.04
 C12-H13 \\sim C12A-H13A
 with sigma of 0.04
 H12-C13 \\sim H12A-C13A
 with sigma of 0.04
2. Restrained planarity
 C10, C15, C14, C13, C12, C11
 with sigma of 0.1
3. Others
 Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=1-FVAR(1)
 Sof(C10)=Sof(C15)=Sof(H15)=Sof(C12)=Sof(H12)=Sof(C11)=Sof(H11)=Sof(C13)=
 Sof(H13)=Sof(C14)=Sof(H14)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C21(H21), C33(H33), C23(H23), C17(H17), C19(H19), C5(H5), C3(H3),
 C4(H4), C20(H20), C18(H18), C2(H2), C29(H29), C24(H24), C30(H30), C15(H15),
 C27(H27), C25(H25), C26(H26), C32(H32), C12(H12), C11(H11), C13(H13), C14(H14),
  C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A)
4.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     difmap
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 I1 I 0.26680(3) 0.58122(3) 0.47974(2) 0.02212(9) Uani 1 1 d . . . . .
 S1 S 0.44109(14) 0.59985(14) 0.54064(2) 0.0292(3) Uani 1 1 d . . . . .
 P1 P 0.16952(13) 0.73112(14) 0.43411(2) 0.0224(3) Uani 1 1 d D . . . .
 O3 O 0.3552(4) 0.5365(4) 0.52434(6) 0.0349(9) Uani 1 1 d . . . . .
 O2 O 0.1234(5) 0.3558(4) 0.45273(6) 0.0342(9) Uani 1 1 d . . . . .
 O1 O 0.0790(5) 0.4642(4) 0.42121(6) 0.0305(8) Uani 1 1 d . . . . .
 O4 O 0.4604(5) 0.7435(5) 0.53721(7) 0.0437(11) Uani 1 1 d . . . . .
 O5 O 0.5660(4) 0.5246(4) 0.54390(6) 0.0368(9) Uani 1 1 d . . . . .
 C6 C -0.0290(6) 0.5810(7) 0.49252(8) 0.0335(13) Uani 1 1 d . . . . .
 H6 H -0.036474 0.519782 0.480692 0.040 Uiso 1 1 calc R U . . .
 C1 C 0.0944(6) 0.6372(6) 0.49808(8) 0.0298(12) Uani 1 1 d . . . . .
 C21 C -0.1116(6) 0.7027(5) 0.43206(8) 0.0264(12) Uani 1 1 d . . . . .
 H21 H -0.099103 0.618644 0.439166 0.032 Uiso 1 1 calc R U . . .
 C7 C 0.1778(5) 0.5853(6) 0.44966(7) 0.0232(10) Uani 1 1 d . . . . .
 C16 C -0.0007(6) 0.7829(6) 0.42747(8) 0.0256(11) Uani 1 1 d . . . . .
 C33 C 0.2850(7) 0.4705(7) 0.57107(9) 0.0412(16) Uani 1 1 d . . . . .
 H33 H 0.288392 0.395295 0.561527 0.049 Uiso 1 1 calc R U . . .
 C23 C 0.3722(7) 0.6255(8) 0.40867(10) 0.0439(16) Uani 1 1 d . . . . .
 H23 H 0.386136 0.566501 0.420640 0.053 Uiso 1 1 calc R U . . .
 C17 C -0.0216(6) 0.9105(6) 0.41811(9) 0.0309(12) Uani 1 1 d . . . . .
 H17 H 0.052624 0.969100 0.415785 0.037 Uiso 1 1 calc R U . . .
 C19 C -0.2591(6) 0.8678(7) 0.41619(9) 0.0377(13) Uani 1 1 d . . . . .
 H19 H -0.346789 0.895298 0.411911 0.045 Uiso 1 1 calc R U . . .
 C5 C -0.1412(7) 0.6166(8) 0.50475(10) 0.0452(17) Uani 1 1 d . . . . .
 H5 H -0.226735 0.579598 0.501289 0.054 Uiso 1 1 calc R U . . .
 C22 C 0.2679(6) 0.7187(6) 0.40929(8) 0.0307(12) Uani 1 1 d . . . . .
 C28 C 0.3528(6) 0.5870(6) 0.56586(8) 0.0306(11) Uani 1 1 d . . . . .
 C3 C -0.0049(9) 0.7611(9) 0.52704(10) 0.057(2) Uani 1 1 d . . . . .
 H3 H 0.001736 0.823368 0.538730 0.068 Uiso 1 1 calc R U . . .
 C4 C -0.1288(8) 0.7058(10) 0.52193(11) 0.063(2) Uani 1 1 d . . . . .
 H4 H -0.205917 0.729268 0.530275 0.075 Uiso 1 1 calc R U . . .
 C8 C 0.1234(5) 0.4667(5) 0.43982(8) 0.0243(11) Uani 1 1 d . . . . .
 C20 C -0.2407(6) 0.7438(7) 0.42638(8) 0.0340(12) Uani 1 1 d . . . . .
 H20 H -0.315922 0.687801 0.429433 0.041 Uiso 1 1 calc R U . . .
 C18 C -0.1501(6) 0.9509(6) 0.41227(10) 0.0366(14) Uani 1 1 d . . . . .
 H18 H -0.163350 1.036015 0.405549 0.044 Uiso 1 1 calc R U . . .
 C2 C 0.1104(7) 0.7270(7) 0.51534(9) 0.0403(14) Uani 1 1 d . . . . .
 H2 H 0.196019 0.763330 0.518968 0.048 Uiso 1 1 calc R U . . .
 C29 C 0.3516(7) 0.6946(6) 0.58048(10) 0.0365(14) Uani 1 1 d . . . . .
 H29 H 0.399428 0.774848 0.577164 0.044 Uiso 1 1 calc R U . . .
 C24 C 0.4565(7) 0.6182(9) 0.39059(11) 0.055(2) Uani 1 1 d . . . . .
 H24 H 0.528816 0.555619 0.390368 0.066 Uiso 1 1 calc R U . . .
 C10 C 0.2552(18) 0.864(2) 0.4479(4) 0.030(5) Uani 0.50(2) 1 d D . P A 1
 C30 C 0.2807(7) 0.6844(7) 0.59981(10) 0.0412(15) Uani 1 1 d . . . . .
 H30 H 0.282944 0.757078 0.609865 0.049 Uiso 1 1 calc R U . . .
 C31 C 0.2062(7) 0.5695(8) 0.60484(9) 0.0442(16) Uani 1 1 d . . . . .
 C15 C 0.1878(16) 0.9258(15) 0.4651(3) 0.034(4) Uani 0.50(2) 1 d D . P A 1
 H15 H 0.100222 0.896237 0.469062 0.041 Uiso 0.50(2) 1 calc DR U P A 1
 C27 C 0.2457(7) 0.8011(7) 0.39131(9) 0.0434(16) Uani 1 1 d . . . . .
 H27 H 0.172293 0.862433 0.391289 0.052 Uiso 1 1 calc R U . . .
 C9 C 0.0603(9) 0.2395(7) 0.44332(12) 0.056(2) Uani 1 1 d . . . . .
 H9A H 0.113177 0.208795 0.430784 0.083 Uiso 1 1 calc R U . . .
 H9B H -0.030886 0.262810 0.438541 0.083 Uiso 1 1 calc R U . . .
 H9C H 0.055735 0.167430 0.454196 0.083 Uiso 1 1 calc R U . . .
 C25 C 0.4351(7) 0.7014(8) 0.37308(10) 0.0445(16) Uani 1 1 d . . . . .
 H25 H 0.492215 0.695561 0.360699 0.053 Uiso 1 1 calc R U . . .
 C34 C 0.1199(8) 0.5630(10) 0.62510(11) 0.060(2) Uani 1 1 d . . . . .
 H34A H 0.166625 0.607810 0.637146 0.089 Uiso 1 1 calc R U . . .
 H34B H 0.103255 0.468626 0.628925 0.089 Uiso 1 1 calc R U . . .
 H34C H 0.033871 0.608326 0.622370 0.089 Uiso 1 1 calc R U . . .
 C26 C 0.3308(8) 0.7936(8) 0.37339(10) 0.0493(18) Uani 1 1 d . . . . .
 H26 H 0.317292 0.852017 0.361329 0.059 Uiso 1 1 calc R U . . .
 C32 C 0.2116(8) 0.4630(8) 0.59031(10) 0.0514(18) Uani 1 1 d . . . . .
 H32 H 0.163944 0.382537 0.593584 0.062 Uiso 1 1 calc R U . . .
 C12 C 0.4435(15) 1.0113(13) 0.4531(3) 0.044(5) Uani 0.50(2) 1 d D . P A 1
 H12 H 0.531098 1.040597 0.449072 0.053 Uiso 0.50(2) 1 calc DR U P A 1
 C11 C 0.3829(14) 0.9052(15) 0.4420(3) 0.035(4) Uani 0.50(2) 1 d D . P A 1
 H11 H 0.429037 0.861237 0.430468 0.042 Uiso 0.50(2) 1 calc DR U P A 1
 C13 C 0.376(2) 1.074(2) 0.4701(4) 0.042(6) Uani 0.50(2) 1 d D . P A 1
 H13 H 0.416268 1.148079 0.477418 0.050 Uiso 0.50(2) 1 calc DR U P A 1
 C14 C 0.2488(17) 1.0304(15) 0.4763(3) 0.041(5) Uani 0.50(2) 1 d D . P A 1
 H14 H 0.203837 1.071838 0.488172 0.050 Uiso 0.50(2) 1 calc DR U P A 1
 C10A C 0.220(2) 0.870(2) 0.4519(4) 0.025(4) Uani 0.50(2) 1 d D . P A 2
 C11A C 0.3420(16) 0.9344(15) 0.4494(2) 0.029(3) Uani 0.50(2) 1 d D . P A 2
 H11A H 0.400922 0.910209 0.437900 0.035 Uiso 0.50(2) 1 calc DR U P A 2
 C12A C 0.378(2) 1.036(2) 0.4641(3) 0.040(6) Uani 0.50(2) 1 d D . P A 2
 H12A H 0.459688 1.084508 0.462134 0.047 Uiso 0.50(2) 1 calc DR U P A 2
 C13A C 0.295(2) 1.0658(15) 0.4817(3) 0.047(6) Uani 0.50(2) 1 d D . P A 2
 H13A H 0.321896 1.131652 0.492011 0.056 Uiso 0.50(2) 1 calc DR U P A 2
 C14A C 0.173(2) 1.0007(14) 0.4843(2) 0.044(4) Uani 0.50(2) 1 d D . P A 2
 H14A H 0.115864 1.022572 0.496164 0.053 Uiso 0.50(2) 1 calc DR U P A 2
 C15A C 0.1349(18) 0.9030(15) 0.4693(2) 0.028(3) Uani 0.50(2) 1 d D . P A 2
 H15A H 0.050827 0.858359 0.470921 0.034 Uiso 0.50(2) 1 calc DR U P A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 I1 O3 2.911(4) . ?
 I1 C1 2.124(6) . ?
 I1 C7 2.048(5) . ?
 S1 O3 1.457(4) . ?
 S1 O4 1.455(5) . ?
 S1 O5 1.462(5) . ?
 S1 C28 1.784(6) . ?
 P1 C7 1.736(5) . ?
 P1 C16 1.813(6) . ?
 P1 C22 1.814(5) . ?
 P1 C10 1.788(11) . ?
 P1 C10A 1.829(13) . ?
 O2 C8 1.357(6) . ?
 O2 C9 1.435(7) . ?
 O1 C8 1.225(6) . ?
 C6 H6 0.9500 . ?
 C6 C1 1.389(9) . ?
 C6 C5 1.389(8) . ?
 C1 C2 1.394(8) . ?
 C21 H21 0.9500 . ?
 C21 C16 1.388(8) . ?
 C21 C20 1.390(8) . ?
 C7 C8 1.430(7) . ?
 C16 C17 1.407(8) . ?
 C33 H33 0.9500 . ?
 C33 C28 1.376(9) . ?
 C33 C32 1.390(9) . ?
 C23 H23 0.9500 . ?
 C23 C22 1.390(9) . ?
 C23 C24 1.392(9) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.384(8) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.393(9) . ?
 C19 C18 1.382(9) . ?
 C5 H5 0.9500 . ?
 C5 C4 1.383(10) . ?
 C22 C27 1.392(7) . ?
 C28 C29 1.395(8) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.384(12) . ?
 C3 C2 1.393(10) . ?
 C4 H4 0.9500 . ?
 C20 H20 0.9500 . ?
 C18 H18 0.9500 . ?
 C2 H2 0.9500 . ?
 C29 H29 0.9500 . ?
 C29 C30 1.384(9) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.372(10) . ?
 C10 C15 1.387(10) . ?
 C10 C11 1.381(10) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.395(10) . ?
 C31 C34 1.512(9) . ?
 C31 C32 1.385(10) . ?
 C15 H15 0.9500 . ?
 C15 C14 1.386(10) . ?
 C27 H27 0.9500 . ?
 C27 C26 1.390(9) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C25 H25 0.9500 . ?
 C25 C26 1.383(10) . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C26 H26 0.9500 . ?
 C32 H32 0.9500 . ?
 C12 H12 0.9500 . ?
 C12 C11 1.391(10) . ?
 C12 C13 1.390(11) . ?
 C11 H11 0.9500 . ?
 C13 H13 0.9500 . ?
 C13 C14 1.387(11) . ?
 C14 H14 0.9500 . ?
 C10A C11A 1.377(16) . ?
 C10A C15A 1.405(17) . ?
 C11A H11A 0.9500 . ?
 C11A C12A 1.401(16) . ?
 C12A H12A 0.9500 . ?
 C12A C13A 1.391(19) . ?
 C13A H13A 0.9500 . ?
 C13A C14A 1.380(17) . ?
 C14A H14A 0.9500 . ?
 C14A C15A 1.388(15) . ?
 C15A H15A 0.9500 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C1 I1 O3 77.52(16) . . ?
 C7 I1 O3 169.11(17) . . ?
 C7 I1 C1 97.2(2) . . ?
 O3 S1 O5 111.7(3) . . ?
 O3 S1 C28 106.1(3) . . ?
 O4 S1 O3 113.6(3) . . ?
 O4 S1 O5 114.2(3) . . ?
 O4 S1 C28 105.1(3) . . ?
 O5 S1 C28 105.2(3) . . ?
 C7 P1 C16 113.8(3) . . ?
 C7 P1 C22 112.3(3) . . ?
 C7 P1 C10 109.5(10) . . ?
 C7 P1 C10A 106.7(9) . . ?
 C16 P1 C22 109.4(2) . . ?
 C16 P1 C10A 100.2(9) . . ?
 C22 P1 C10A 113.9(7) . . ?
 C10 P1 C16 109.9(8) . . ?
 C10 P1 C22 101.2(6) . . ?
 S1 O3 I1 139.2(2) . . ?
 C8 O2 C9 114.7(4) . . ?
 C1 C6 H6 120.9 . . ?
 C5 C6 H6 120.9 . . ?
 C5 C6 C1 118.2(6) . . ?
 C6 C1 I1 118.4(4) . . ?
 C6 C1 C2 123.0(6) . . ?
 C2 C1 I1 118.6(5) . . ?
 C16 C21 H21 119.6 . . ?
 C16 C21 C20 120.8(5) . . ?
 C20 C21 H21 119.6 . . ?
 P1 C7 I1 122.2(3) . . ?
 C8 C7 I1 121.9(4) . . ?
 C8 C7 P1 115.9(3) . . ?
 C21 C16 P1 122.1(4) . . ?
 C21 C16 C17 118.9(5) . . ?
 C17 C16 P1 119.0(4) . . ?
 C28 C33 H33 120.0 . . ?
 C28 C33 C32 120.0(6) . . ?
 C32 C33 H33 120.0 . . ?
 C22 C23 H23 119.8 . . ?
 C22 C23 C24 120.3(6) . . ?
 C24 C23 H23 119.8 . . ?
 C16 C17 H17 119.9 . . ?
 C18 C17 C16 120.2(5) . . ?
 C18 C17 H17 119.9 . . ?
 C20 C19 H19 119.9 . . ?
 C18 C19 H19 119.9 . . ?
 C18 C19 C20 120.2(6) . . ?
 C6 C5 H5 119.8 . . ?
 C4 C5 C6 120.3(7) . . ?
 C4 C5 H5 119.8 . . ?
 C23 C22 P1 118.0(4) . . ?
 C23 C22 C27 119.2(5) . . ?
 C27 C22 P1 122.8(5) . . ?
 C33 C28 S1 120.1(5) . . ?
 C33 C28 C29 119.3(6) . . ?
 C29 C28 S1 120.6(5) . . ?
 C4 C3 H3 119.4 . . ?
 C4 C3 C2 121.2(6) . . ?
 C2 C3 H3 119.4 . . ?
 C5 C4 C3 120.4(7) . . ?
 C5 C4 H4 119.8 . . ?
 C3 C4 H4 119.8 . . ?
 O2 C8 C7 114.9(4) . . ?
 O1 C8 O2 121.9(5) . . ?
 O1 C8 C7 123.2(5) . . ?
 C21 C20 C19 119.5(6) . . ?
 C21 C20 H20 120.2 . . ?
 C19 C20 H20 120.2 . . ?
 C17 C18 H18 119.9 . . ?
 C19 C18 C17 120.2(5) . . ?
 C19 C18 H18 119.9 . . ?
 C1 C2 H2 121.5 . . ?
 C3 C2 C1 117.0(7) . . ?
 C3 C2 H2 121.5 . . ?
 C28 C29 H29 120.0 . . ?
 C30 C29 C28 120.0(6) . . ?
 C30 C29 H29 120.0 . . ?
 C23 C24 H24 120.0 . . ?
 C25 C24 C23 120.1(7) . . ?
 C25 C24 H24 120.0 . . ?
 C15 C10 P1 117.1(9) . . ?
 C11 C10 P1 121.9(10) . . ?
 C11 C10 C15 121.0(9) . . ?
 C29 C30 H30 119.3 . . ?
 C29 C30 C31 121.3(6) . . ?
 C31 C30 H30 119.3 . . ?
 C30 C31 C34 121.2(7) . . ?
 C32 C31 C30 117.5(6) . . ?
 C32 C31 C34 121.3(8) . . ?
 C10 C15 H15 120.2 . . ?
 C14 C15 C10 119.7(10) . . ?
 C14 C15 H15 120.2 . . ?
 C22 C27 H27 120.0 . . ?
 C26 C27 C22 120.1(6) . . ?
 C26 C27 H27 120.0 . . ?
 O2 C9 H9A 109.5 . . ?
 O2 C9 H9B 109.5 . . ?
 O2 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C24 C25 H25 119.9 . . ?
 C24 C25 C26 120.2(6) . . ?
 C26 C25 H25 119.9 . . ?
 C31 C34 H34A 109.5 . . ?
 C31 C34 H34B 109.5 . . ?
 C31 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C27 C26 H26 119.9 . . ?
 C25 C26 C27 120.1(6) . . ?
 C25 C26 H26 119.9 . . ?
 C33 C32 H32 119.1 . . ?
 C31 C32 C33 121.8(7) . . ?
 C31 C32 H32 119.1 . . ?
 C11 C12 H12 120.0 . . ?
 C13 C12 H12 120.0 . . ?
 C13 C12 C11 119.9(9) . . ?
 C10 C11 C12 119.4(9) . . ?
 C10 C11 H11 120.3 . . ?
 C12 C11 H11 120.3 . . ?
 C12 C13 H13 119.8 . . ?
 C14 C13 C12 120.3(9) . . ?
 C14 C13 H13 119.8 . . ?
 C15 C14 C13 119.8(10) . . ?
 C15 C14 H14 120.1 . . ?
 C13 C14 H14 120.1 . . ?
 C11A C10A P1 121.8(12) . . ?
 C11A C10A C15A 120.3(12) . . ?
 C15A C10A P1 117.8(11) . . ?
 C10A C11A H11A 120.3 . . ?
 C10A C11A C12A 119.4(14) . . ?
 C12A C11A H11A 120.3 . . ?
 C11A C12A H12A 120.0 . . ?
 C13A C12A C11A 120.0(14) . . ?
 C13A C12A H12A 120.0 . . ?
 C12A C13A H13A 119.6 . . ?
 C14A C13A C12A 120.8(14) . . ?
 C14A C13A H13A 119.6 . . ?
 C13A C14A H14A 120.3 . . ?
 C13A C14A C15A 119.4(13) . . ?
 C15A C14A H14A 120.3 . . ?
 C10A C15A H15A 119.9 . . ?
 C14A C15A C10A 120.2(13) . . ?
 C14A C15A H15A 119.9 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 I1 C1 C2 C3 -179.8(5) . . . . ?
 I1 C7 C8 O2 6.3(7) . . . . ?
 I1 C7 C8 O1 -174.2(4) . . . . ?
 S1 C28 C29 C30 178.8(5) . . . . ?
 P1 C7 C8 O2 -176.2(4) . . . . ?
 P1 C7 C8 O1 3.3(7) . . . . ?
 P1 C16 C17 C18 178.0(5) . . . . ?
 P1 C22 C27 C26 175.2(6) . . . . ?
 P1 C10 C15 C14 -179.5(18) . . . . ?
 P1 C10 C11 C12 178.7(16) . . . . ?
 P1 C10A C11A C12A -177.1(18) . . . . ?
 P1 C10A C15A C14A 175.3(15) . . . . ?
 O3 S1 C28 C33 40.8(6) . . . . ?
 O3 S1 C28 C29 -139.2(5) . . . . ?
 O4 S1 O3 I1 23.4(5) . . . . ?
 O4 S1 C28 C33 161.5(5) . . . . ?
 O4 S1 C28 C29 -18.5(6) . . . . ?
 O5 S1 O3 I1 -107.5(4) . . . . ?
 O5 S1 C28 C33 -77.7(5) . . . . ?
 O5 S1 C28 C29 102.3(5) . . . . ?
 C6 C1 C2 C3 -0.9(9) . . . . ?
 C6 C5 C4 C3 0.4(12) . . . . ?
 C1 C6 C5 C4 0.0(10) . . . . ?
 C21 C16 C17 C18 -4.3(8) . . . . ?
 C7 P1 C16 C21 -8.0(5) . . . . ?
 C7 P1 C16 C17 169.6(4) . . . . ?
 C7 P1 C22 C23 -22.6(6) . . . . ?
 C7 P1 C22 C27 159.4(6) . . . . ?
 C7 P1 C10 C15 -77.6(18) . . . . ?
 C7 P1 C10 C11 102(2) . . . . ?
 C7 P1 C10A C11A 108(2) . . . . ?
 C7 P1 C10A C15A -67(2) . . . . ?
 C16 P1 C7 I1 -120.7(3) . . . . ?
 C16 P1 C7 C8 61.7(5) . . . . ?
 C16 P1 C22 C23 -150.1(6) . . . . ?
 C16 P1 C22 C27 32.0(7) . . . . ?
 C16 P1 C10 C15 48.1(19) . . . . ?
 C16 P1 C10 C11 -132(2) . . . . ?
 C16 P1 C10A C11A -133(2) . . . . ?
 C16 P1 C10A C15A 51.7(19) . . . . ?
 C16 C21 C20 C19 -0.7(8) . . . . ?
 C16 C17 C18 C19 1.9(9) . . . . ?
 C33 C28 C29 C30 -1.2(9) . . . . ?
 C23 C22 C27 C26 -2.7(11) . . . . ?
 C23 C24 C25 C26 0.6(13) . . . . ?
 C5 C6 C1 I1 179.2(5) . . . . ?
 C5 C6 C1 C2 0.2(9) . . . . ?
 C22 P1 C7 I1 114.2(3) . . . . ?
 C22 P1 C7 C8 -63.3(5) . . . . ?
 C22 P1 C16 C21 118.6(5) . . . . ?
 C22 P1 C16 C17 -63.9(5) . . . . ?
 C22 P1 C10 C15 163.6(15) . . . . ?
 C22 P1 C10 C11 -16(2) . . . . ?
 C22 P1 C10A C11A -16(2) . . . . ?
 C22 P1 C10A C15A 168.4(15) . . . . ?
 C22 C23 C24 C25 -1.3(13) . . . . ?
 C22 C27 C26 C25 2.1(12) . . . . ?
 C28 S1 O3 I1 138.4(4) . . . . ?
 C28 C33 C32 C31 -1.2(11) . . . . ?
 C28 C29 C30 C31 -2.0(10) . . . . ?
 C4 C3 C2 C1 1.3(11) . . . . ?
 C20 C21 C16 P1 -178.7(4) . . . . ?
 C20 C21 C16 C17 3.7(8) . . . . ?
 C20 C19 C18 C17 1.1(9) . . . . ?
 C18 C19 C20 C21 -1.7(9) . . . . ?
 C2 C3 C4 C5 -1.1(13) . . . . ?
 C29 C30 C31 C34 -175.0(6) . . . . ?
 C29 C30 C31 C32 3.5(10) . . . . ?
 C24 C23 C22 P1 -175.6(6) . . . . ?
 C24 C23 C22 C27 2.3(11) . . . . ?
 C24 C25 C26 C27 -1.0(12) . . . . ?
 C10 P1 C7 I1 2.7(7) . . . . ?
 C10 P1 C7 C8 -174.8(7) . . . . ?
 C10 P1 C16 C21 -131.2(9) . . . . ?
 C10 P1 C16 C17 46.4(9) . . . . ?
 C10 P1 C22 C23 94.0(11) . . . . ?
 C10 P1 C22 C27 -83.9(11) . . . . ?
 C10 C15 C14 C13 1(2) . . . . ?
 C30 C31 C32 C33 -1.9(11) . . . . ?
 C15 C10 C11 C12 -1(3) . . . . ?
 C9 O2 C8 O1 -3.6(8) . . . . ?
 C9 O2 C8 C7 175.9(6) . . . . ?
 C34 C31 C32 C33 176.6(7) . . . . ?
 C32 C33 C28 S1 -177.3(5) . . . . ?
 C32 C33 C28 C29 2.7(10) . . . . ?
 C12 C13 C14 C15 -2(3) . . . . ?
 C11 C10 C15 C14 1(2) . . . . ?
 C11 C12 C13 C14 1(3) . . . . ?
 C13 C12 C11 C10 0(3) . . . . ?
 C10A P1 C7 I1 -11.2(8) . . . . ?
 C10A P1 C7 C8 171.3(8) . . . . ?
 C10A P1 C16 C21 -121.5(9) . . . . ?
 C10A P1 C16 C17 56.1(9) . . . . ?
 C10A P1 C22 C23 98.8(11) . . . . ?
 C10A P1 C22 C27 -79.1(12) . . . . ?
 C10A C11A C12A C13A 3(3) . . . . ?
 C11A C10A C15A C14A 0(3) . . . . ?
 C11A C12A C13A C14A -3(3) . . . . ?
 C12A C13A C14A C15A 1(2) . . . . ?
 C13A C14A C15A C10A 1(2) . . . . ?
 C15A C10A C11A C12A -2(3) . . . . ?

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_olex2_exptl_crystal_mounting_method  'in fomblin film on a micromount'
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.640
_oxdiff_exptl_absorpt_empirical_full_min  0.651



data_1f-hydrate1
_nottingham_internal_coll_name     AGMODN
_nottingham_internal_coll_number   19669
_nottingham_internal_coll_client   AG/MOD
_nottingham_internal_coll_type     custom
_nottingham_internal_coll_frame_method  '\w scans'
_nottingham_internal_coll_frame_time  '7.50, 30.00'
_nottingham_internal_coll_frame_width  1.00
_nottingham_internal_coll_user     pcxag13
_nottingham_internal_coll_date     27/02/2024
_nottingham_internal_coll_location  NOTTS
_nottingham_internal_coll_instrument  'GVA, PL13110002'
_nottingham_internal_NCS_number    ?
_nottingham_internal_process_date  07/03/2024
_nottingham_internal_process_user  pcxag13/pczspa
_nottingham_internal_solution_date  06/06/2024
_nottingham_internal_solution_user  pczspa
_nottingham_internal_refinement_date  06/06/2024
_nottingham_internal_refinement_user  pczspa
_nottingham_internal_self_archive_date  ?
_nottingham_internal_self_validation_date  ?
_nottingham_internal_self_validation_user  ?
_nottingham_internal_validation_date  06/06/2024
_nottingham_internal_validation_user  pczspa
_nottingham_internal_archive_date  ?
_refine_special_details           
 'The hydrogen atoms of water residue O1W were refined with the O-H distances and H...H distance restrained to target values of 0.87 and 1.42 %A (DFIX, esd 0.02 and 0.04 %A respectively). Water residues O2W and O3W are in close proximity to each other and are modelled as mutually exclusive disorder components with their occupancies refined and constrained to sum to unity giving values of 0.34(2) and 0.66(2) respectively. Water residue O4W was modelled at a fixed occupancy of 0.5. The positions of the hydrogen atoms of water residues O2W, O3W and O4W could not be determined from the electron density map despite the presence of suitable proximate hydrogen bond acceptors. The hydrogen atoms for these residues were not included in the model but were included in the unit cell contents and all derived parameters. All other hydrogen atoms were obsevred in the electron density map before being geometrically placed and refined with a riding model.'
_vrf_PLAT430_1f-hydrate1
;
PROBLEM: Short Inter D...A Contact O3W ..O4W . 2.35 Ang.
RESPONSE:
 The hydrogen atoms of water residue O1W were refined with the O-H
 distances and H...H distance restrained to target values of 0.87
 and 1.42 %A (DFIX, esd 0.02 and 0.04 %A respectively). Water
 residues O2W and O3W are in close proximity to each other and
 are modelled as mutually exclusive disorder components with their
 occupancies refined and constrained to sum to unity giving values
 of 0.34(2) and 0.66(2) respectively. Water residue O4W was
 modelled at a fixed occupancy of 0.5. The positions of the
 hydrogen atoms of water residues O2W, O3W and O4W could not be
 determined from the electron density map despite the presence
 of suitable proximate hydrogen bond acceptors. The hydrogen atoms
 for these residues were not included in the model but were
 included in the unit cell contents and all derived parameters.
;
_audit_creation_date               2024-06-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C35 H32 I O5 P S, 1.25(H2 O)'
_chemical_formula_sum              'C35 H34.50 I O6.25 P S'
_chemical_formula_weight           745.05
_chemical_melting_point            ?
_chemical_oxdiff_formula           C35H32O5PSI
_chemical_oxdiff_usercomment      
 'AGMODN #19669 GVA-2136 AJG/MOD fomblin oil on micromount'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     13.1499(5)
_cell_length_b                     13.5605(4)
_cell_length_c                     19.5611(4)
_cell_angle_alpha                  106.193(2)
_cell_angle_beta                   90.770(2)
_cell_angle_gamma                  97.815(3)
_cell_volume                       3313.79(18)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9887
_cell_measurement_temperature      120(2)
_cell_measurement_theta_max        72.4180
_cell_measurement_theta_min        4.4620
_shelx_estimated_absorpt_T_max     0.726
_shelx_estimated_absorpt_T_min     0.432
_exptl_absorpt_coefficient_mu      9.007
_exptl_absorpt_correction_T_max    0.836
_exptl_absorpt_correction_T_min    0.565
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.63a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.493
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         irregular
_exptl_crystal_F_000               1514
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 3 4 -11 0.0301
 -3 -5 11 0.0482
 -5 3 9 0.0295
 -8 0 1 0.0279
 0 3 10 0.0355
 8 0 -1 0.0096
 7 -1 -6 0.0147
 6 -7 1 0.0151
 -5 7 -7 0.0579
 3 8 -6 0.0464
 0 -8 1 0.0301
 -4 8 -2 0.0573
 7 4 1 0.0230

_exptl_crystal_size_max            0.112
_exptl_crystal_size_mid            0.086
_exptl_crystal_size_min            0.038
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 3.2782 4.0027 -11.2641 -0.2341 -0.6603 0.7136
 -2.6967 -5.2645 10.8307 0.2706 0.7641 -0.5855
 -4.5646 2.7109 9.1109 -0.0021 -0.0091 -1.0000
 -8.3830 -0.4661 0.7738 -0.7488 0.4588 -0.4784
 0.1852 3.2714 9.9048 0.4800 -0.2925 -0.8271
 8.4046 0.3020 -1.2787 0.7272 -0.4456 0.5221
 7.2059 -1.4958 -6.4351 0.3741 -0.2301 0.8984
 6.1868 -6.7472 0.5764 0.6212 0.4264 0.6575
 -4.8533 6.9828 -7.2880 -0.8145 -0.5604 -0.1502
 2.8420 7.6331 -5.8323 -0.0250 -0.9909 0.1324
 -0.2931 -8.4445 0.7310 0.0241 0.9208 0.3892
 -3.5796 8.3770 -2.0456 -0.4495 -0.7358 -0.5065
 6.5280 4.2157 0.9488 0.6489 -0.7584 0.0619

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0538
_diffrn_reflns_av_unetI/netI       0.0744
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.966
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              26653
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.966
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.765
_diffrn_reflns_theta_min           3.397
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        120(2)
_diffrn_crystal_treatment          'flash frozen in gaseous N2'
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   4.2207
_diffrn_detector_type              TitanS2
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -43.00  27.00   1.00    7.50    --  -41.87  57.00 -30.00   70
  2  ω    -34.00  19.00   1.00    7.50    --  -41.87  57.00  30.00   53
  3  ω    -18.00  27.00   1.00    7.50    --  -41.87  57.00 150.00   45
  4  ω     35.00  84.00   1.00    7.50    --   41.87-125.00   0.00   49
  5  ω     18.00 112.00   1.00    7.50    --   41.87  57.00-150.00   94
  6  ω    -28.00  67.00   1.00    7.50    --   41.87 -57.00  60.00   95
  7  ω     36.00  87.00   1.00   30.00    --  101.44 -61.00  60.00   51
  8  ω     30.00  57.00   1.00   30.00    --  101.44 -30.00 -30.00   27
  9  ω    129.00 173.00   1.00   30.00    --  101.44 125.00 -30.00   44
 10  ω    119.00 147.00   1.00   30.00    --  101.44  77.00 -90.00   28
 11  ω     78.00 113.00   1.00   30.00    --  101.44-125.00-180.00   35
 12  ω     94.00 175.00   1.00   30.00    --  101.44  30.00  90.00   81
 13  ω     28.00  55.00   1.00   30.00    --  101.44 -30.00 -90.00   27
 14  ω     22.00 105.00   1.00   30.00    --  101.44 -94.00 -60.00   83
 15  ω     78.00 153.00   1.00   30.00    --  101.44  45.00-150.00   75
 16  ω     28.00 113.00   1.00   30.00    --  101.44-125.00 -60.00   85
 17  ω     87.00 113.00   1.00   30.00    --  101.44-125.00  90.00   26
 18  ω     40.00  80.00   1.00   30.00    --  101.44 -61.00 120.00   40
 19  ω     37.00  63.00   1.00   30.00    --  101.44-125.00  90.00   26
 20  ω     31.00  56.00   1.00   30.00    --  101.44 -30.00-180.00   25
 21  ω     77.00 172.00   1.00   30.00    --  101.44  45.00 150.00   95
 22  ω     27.00 126.00   1.00   30.00    --  101.44 -77.00 -30.00   99
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'GV1000, TitanS2'
_diffrn_measurement_method         'ω scans'
_diffrn_measurement_specimen_support  'MiTeGen micromount'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0938048000
_diffrn_orient_matrix_UB_12        -0.0020050000
_diffrn_orient_matrix_UB_13        0.0473682000
_diffrn_orient_matrix_UB_21        -0.0481719000
_diffrn_orient_matrix_UB_22        -0.1067989000
_diffrn_orient_matrix_UB_23        0.0066475000
_diffrn_orient_matrix_UB_31        0.0538938000
_diffrn_orient_matrix_UB_32        -0.0537367000
_diffrn_orient_matrix_UB_33        -0.0667634000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type                'GV1000 (Cu) X-ray Source'
_diffrn_special_details            ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  9796
_reflns_number_total               12758
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_data_collection        
 'CrysAlisPro system (CCD 41.123a (release 20-01-2022))'
_computing_data_reduction          'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.717
_refine_diff_density_min           -2.101
_refine_diff_density_rms           0.119
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.031
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       824
_refine_ls_number_reflns           12758
_refine_ls_number_restraints       3
_refine_ls_R_factor_all            0.0734
_refine_ls_R_factor_gt             0.0559
_refine_ls_restrained_S_all        1.031
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0789P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1417
_refine_ls_wR_factor_ref           0.1595
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.87 with sigma of 0.02
 H1WA-H1WB
 1.42 with sigma of 0.04
3. Others
 Sof(O2W)=1-FVAR(1)
 Sof(O3W)=FVAR(1)
 Fixed Sof: O4W(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A), C22A(H22A), C23A(H23A),
 C24A(H24A), C25A(H25A), C26A(H26A), C32A(H32A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A),
 C46A(H46A), C12B(H12B), C13B(H13B), C15B(H15B), C16B(H16B), C22B(H22B),
 C23B(H23B), C24B(H24B), C25B(H25B), C26B(H26B), C32B(H32B), C33B(H33B),
 C34B(H34B), C35B(H35B), C36B(H36B), C42B(H42B), C43B(H43B), C44B(H44B),
 C45B(H45B), C46B(H46B), C12C(H12C), C13C(H13C), C15C(H15C), C16C(H16C),
 C12D(H12D), C13D(H13D), C15D(H15D), C16D(H16D)
4.b Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C17A(H17A,H17B,H17C), C7B(H7BA,H7BB,H7BC), C17B(H17G,
 H17H,H17I), C17C(H17J,H17K,H17L), C17D(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     difmap
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 I1A I 0.41661(3) 0.73637(3) 0.23375(2) 0.03833(11) Uani 1 1 d . . . . .
 P2A P 0.18733(10) 0.61783(10) 0.17349(6) 0.0283(3) Uani 1 1 d . . . . .
 C3A C 0.2977(4) 0.6931(4) 0.1582(3) 0.0315(11) Uani 1 1 d . . . . .
 C4A C 0.3011(5) 0.7278(5) 0.0966(3) 0.0402(14) Uani 1 1 d . . . . .
 O5A O 0.2264(3) 0.7166(3) 0.0550(2) 0.0375(9) Uani 1 1 d . . . . .
 O6A O 0.3942(3) 0.7764(4) 0.0865(2) 0.0583(14) Uani 1 1 d . . . . .
 C7A C 0.4016(6) 0.8141(7) 0.0245(4) 0.070(3) Uani 1 1 d . . . . .
 H7AA H 0.392216 0.755122 -0.018636 0.105 Uiso 1 1 calc R U . . .
 H7AB H 0.469362 0.854938 0.025672 0.105 Uiso 1 1 calc R U . . .
 H7AC H 0.348107 0.857818 0.024270 0.105 Uiso 1 1 calc R U . . .
 C11A C 0.3850(4) 0.8900(5) 0.2840(3) 0.0391(13) Uani 1 1 d . . . . .
 C12A C 0.3854(5) 0.9228(5) 0.3576(3) 0.0415(13) Uani 1 1 d . . . . .
 H12A H 0.398509 0.878485 0.385634 0.050 Uiso 1 1 calc R U . . .
 C13A C 0.3658(5) 1.0237(5) 0.3890(3) 0.0441(14) Uani 1 1 d . . . . .
 H13A H 0.367776 1.049453 0.439458 0.053 Uiso 1 1 calc R U . . .
 C14A C 0.3438(4) 1.0866(5) 0.3482(3) 0.0403(13) Uani 1 1 d . . . . .
 C15A C 0.3432(5) 1.0490(6) 0.2746(4) 0.0508(16) Uani 1 1 d . . . . .
 H15A H 0.327556 1.091640 0.245817 0.061 Uiso 1 1 calc R U . . .
 C16A C 0.3651(5) 0.9499(6) 0.2424(3) 0.0499(16) Uani 1 1 d . . . . .
 H16A H 0.366084 0.924848 0.191983 0.060 Uiso 1 1 calc R U . . .
 C17A C 0.3213(5) 1.1963(5) 0.3828(4) 0.0485(15) Uani 1 1 d . . . . .
 H17A H 0.332108 1.212733 0.434696 0.073 Uiso 1 1 calc R U . . .
 H17B H 0.249888 1.200973 0.370824 0.073 Uiso 1 1 calc R U . . .
 H17C H 0.367572 1.245755 0.365281 0.073 Uiso 1 1 calc R U . . .
 C21A C 0.0836(4) 0.6904(4) 0.2032(3) 0.0339(12) Uani 1 1 d . . . . .
 C22A C 0.0863(4) 0.7891(4) 0.1938(3) 0.0372(12) Uani 1 1 d . . . . .
 H22A H 0.142145 0.816548 0.171115 0.045 Uiso 1 1 calc R U . . .
 C23A C 0.0081(5) 0.8473(5) 0.2174(3) 0.0430(14) Uani 1 1 d . . . . .
 H23A H 0.010512 0.914347 0.210818 0.052 Uiso 1 1 calc R U . . .
 C24A C -0.0736(5) 0.8075(5) 0.2505(3) 0.0445(15) Uani 1 1 d . . . . .
 H24A H -0.127471 0.847097 0.266142 0.053 Uiso 1 1 calc R U . . .
 C25A C -0.0769(5) 0.7105(5) 0.2609(4) 0.0500(17) Uani 1 1 d . . . . .
 H25A H -0.132325 0.684212 0.284489 0.060 Uiso 1 1 calc R U . . .
 C26A C 0.0002(4) 0.6517(5) 0.2371(3) 0.0421(14) Uani 1 1 d . . . . .
 H26A H -0.003237 0.584480 0.243595 0.051 Uiso 1 1 calc R U . . .
 C31A C 0.1476(4) 0.5141(4) 0.0938(3) 0.0280(10) Uani 1 1 d . . . . .
 C32A C 0.2217(4) 0.4774(4) 0.0466(3) 0.0320(11) Uani 1 1 d . . . . .
 H32A H 0.291587 0.508439 0.056283 0.038 Uiso 1 1 calc R U . . .
 C33A C 0.1938(5) 0.3955(5) -0.0146(3) 0.0386(13) Uani 1 1 d . . . . .
 H33A H 0.244249 0.371842 -0.047096 0.046 Uiso 1 1 calc R U . . .
 C34A C 0.0925(5) 0.3486(5) -0.0281(3) 0.0420(14) Uani 1 1 d . . . . .
 H34A H 0.073707 0.292278 -0.069622 0.050 Uiso 1 1 calc R U . . .
 C35A C 0.0184(5) 0.3836(4) 0.0189(3) 0.0388(13) Uani 1 1 d . . . . .
 H35A H -0.051063 0.351232 0.009005 0.047 Uiso 1 1 calc R U . . .
 C36A C 0.0448(4) 0.4660(4) 0.0805(3) 0.0329(11) Uani 1 1 d . . . . .
 H36A H -0.005930 0.489140 0.112951 0.039 Uiso 1 1 calc R U . . .
 C41A C 0.2157(4) 0.5583(5) 0.2428(3) 0.0342(12) Uani 1 1 d . . . . .
 C42A C 0.2069(5) 0.6091(5) 0.3140(3) 0.0447(15) Uani 1 1 d . . . . .
 H42A H 0.179895 0.672920 0.326951 0.054 Uiso 1 1 calc R U . . .
 C43A C 0.2380(5) 0.5660(6) 0.3672(3) 0.0495(16) Uani 1 1 d . . . . .
 H43A H 0.233895 0.601308 0.416159 0.059 Uiso 1 1 calc R U . . .
 C44A C 0.2742(6) 0.4722(6) 0.3475(4) 0.0535(17) Uani 1 1 d . . . . .
 H44A H 0.294173 0.442625 0.383343 0.064 Uiso 1 1 calc R U . . .
 C45A C 0.2823(6) 0.4199(6) 0.2765(4) 0.0546(17) Uani 1 1 d . . . . .
 H45A H 0.306958 0.354930 0.263442 0.065 Uiso 1 1 calc R U . . .
 C46A C 0.2533(5) 0.4650(5) 0.2246(3) 0.0422(13) Uani 1 1 d . . . . .
 H46A H 0.259566 0.430579 0.175737 0.051 Uiso 1 1 calc R U . . .
 I1B I 0.57332(2) 1.26688(2) 0.27459(2) 0.03003(10) Uani 1 1 d . . . . .
 P2B P 0.81544(9) 1.34829(10) 0.33077(6) 0.0260(3) Uani 1 1 d . . . . .
 C3B C 0.6936(4) 1.2989(4) 0.3494(3) 0.0282(10) Uani 1 1 d . . . . .
 C4B C 0.6768(4) 1.2873(4) 0.4187(3) 0.0339(12) Uani 1 1 d . . . . .
 O5B O 0.7471(3) 1.3006(3) 0.46358(19) 0.0362(9) Uani 1 1 d . . . . .
 O6B O 0.5768(3) 1.2589(4) 0.4309(2) 0.0469(11) Uani 1 1 d . . . . .
 C7B C 0.5560(5) 1.2523(6) 0.5018(3) 0.0560(18) Uani 1 1 d . . . . .
 H7BA H 0.481719 1.246513 0.507698 0.084 Uiso 1 1 calc R U . . .
 H7BB H 0.590747 1.314793 0.536897 0.084 Uiso 1 1 calc R U . . .
 H7BC H 0.581341 1.191020 0.509011 0.084 Uiso 1 1 calc R U . . .
 C11B C 0.6029(4) 1.1149(4) 0.2215(3) 0.0340(12) Uani 1 1 d . . . . .
 C12B C 0.6229(5) 1.0511(5) 0.2614(3) 0.0407(13) Uani 1 1 d . . . . .
 H12B H 0.619586 1.072077 0.311782 0.049 Uiso 1 1 calc R U . . .
 C13B C 0.6483(5) 0.9549(5) 0.2261(3) 0.0414(13) Uani 1 1 d . . . . .
 H13B H 0.663484 0.909955 0.253249 0.050 Uiso 1 1 calc R U . . .
 C14B C 0.6522(5) 0.9218(5) 0.1528(3) 0.0421(14) Uani 1 1 d . . . . .
 C15B C 0.6285(5) 0.9884(5) 0.1138(3) 0.0445(15) Uani 1 1 d . . . . .
 H15B H 0.629222 0.966481 0.063306 0.053 Uiso 1 1 calc R U . . .
 C16B C 0.6039(4) 1.0863(5) 0.1475(3) 0.0378(12) Uani 1 1 d . . . . .
 H16B H 0.588324 1.131817 0.120964 0.045 Uiso 1 1 calc R U . . .
 C17B C 0.6779(6) 0.8152(6) 0.1159(4) 0.0591(19) Uani 1 1 d . . . . .
 H17G H 0.629918 0.762562 0.129230 0.089 Uiso 1 1 calc R U . . .
 H17H H 0.748275 0.810535 0.130454 0.089 Uiso 1 1 calc R U . . .
 H17I H 0.672122 0.803342 0.064178 0.089 Uiso 1 1 calc R U . . .
 C21B C 0.8058(4) 1.3750(4) 0.2463(3) 0.0295(10) Uani 1 1 d . . . . .
 C22B C 0.7761(4) 1.4679(4) 0.2442(3) 0.0347(12) Uani 1 1 d . . . . .
 H22B H 0.769071 1.519603 0.287396 0.042 Uiso 1 1 calc R U . . .
 C23B C 0.7561(5) 1.4860(5) 0.1786(3) 0.0466(15) Uani 1 1 d . . . . .
 H23B H 0.735198 1.549501 0.176583 0.056 Uiso 1 1 calc R U . . .
 C24B C 0.7678(5) 1.4083(5) 0.1161(3) 0.0440(15) Uani 1 1 d . . . . .
 H24B H 0.754656 1.419568 0.071171 0.053 Uiso 1 1 calc R U . . .
 C25B C 0.7980(5) 1.3156(5) 0.1185(3) 0.0410(13) Uani 1 1 d . . . . .
 H25B H 0.806274 1.264204 0.075476 0.049 Uiso 1 1 calc R U . . .
 C26B C 0.8163(4) 1.2976(5) 0.1832(3) 0.0351(12) Uani 1 1 d . . . . .
 H26B H 0.835692 1.233381 0.184949 0.042 Uiso 1 1 calc R U . . .
 C31B C 0.8638(4) 1.4679(4) 0.3982(2) 0.0267(10) Uani 1 1 d . . . . .
 C32B C 0.7934(4) 1.5211(4) 0.4405(3) 0.0345(12) Uani 1 1 d . . . . .
 H32B H 0.722077 1.495085 0.433744 0.041 Uiso 1 1 calc R U . . .
 C33B C 0.8286(5) 1.6131(4) 0.4929(3) 0.0410(13) Uani 1 1 d . . . . .
 H33B H 0.781051 1.649744 0.522210 0.049 Uiso 1 1 calc R U . . .
 C34B C 0.9317(5) 1.6511(5) 0.5023(3) 0.0441(15) Uani 1 1 d . . . . .
 H34B H 0.954972 1.713645 0.538527 0.053 Uiso 1 1 calc R U . . .
 C35B C 1.0011(5) 1.5997(5) 0.4600(3) 0.0425(14) Uani 1 1 d . . . . .
 H35B H 1.072101 1.627089 0.466497 0.051 Uiso 1 1 calc R U . . .
 C36B C 0.9677(4) 1.5072(4) 0.4076(3) 0.0354(12) Uani 1 1 d . . . . .
 H36B H 1.015726 1.471241 0.378309 0.043 Uiso 1 1 calc R U . . .
 C41B C 0.9070(4) 1.2580(4) 0.3229(3) 0.0311(11) Uani 1 1 d . . . . .
 C42B C 1.0002(4) 1.2731(5) 0.2906(3) 0.0384(12) Uani 1 1 d . . . . .
 H42B H 1.015497 1.330990 0.272261 0.046 Uiso 1 1 calc R U . . .
 C43B C 1.0703(5) 1.2038(5) 0.2854(3) 0.0449(15) Uani 1 1 d . . . . .
 H43B H 1.133486 1.214386 0.263690 0.054 Uiso 1 1 calc R U . . .
 C44B C 1.0476(5) 1.1193(5) 0.3119(3) 0.0455(15) Uani 1 1 d . . . . .
 H44B H 1.096175 1.072597 0.309104 0.055 Uiso 1 1 calc R U . . .
 C45B C 0.9545(5) 1.1019(5) 0.3424(3) 0.0454(14) Uani 1 1 d . . . . .
 H45B H 0.938689 1.043002 0.359664 0.054 Uiso 1 1 calc R U . . .
 C46B C 0.8853(5) 1.1714(4) 0.3475(3) 0.0380(12) Uani 1 1 d . . . . .
 H46B H 0.821516 1.159614 0.368284 0.046 Uiso 1 1 calc R U . . .
 S1C S 0.35906(11) 1.20224(13) 0.10886(7) 0.0410(3) Uani 1 1 d . . . . .
 O2C O 0.4100(4) 1.1252(5) 0.0609(2) 0.0608(14) Uani 1 1 d . . . . .
 O3C O 0.3921(3) 1.2196(4) 0.1835(2) 0.0450(10) Uani 1 1 d . . . . .
 O4C O 0.3612(4) 1.2987(5) 0.0895(3) 0.0622(14) Uani 1 1 d . . . . .
 C11C C 0.2268(4) 1.1455(5) 0.1017(3) 0.0377(13) Uani 1 1 d . . . . .
 C12C C 0.1501(4) 1.2037(5) 0.0971(3) 0.0384(12) Uani 1 1 d . . . . .
 H12C H 0.166585 1.273778 0.096350 0.046 Uiso 1 1 calc R U . . .
 C13C C 0.0477(4) 1.1577(5) 0.0936(3) 0.0425(14) Uani 1 1 d . . . . .
 H13C H -0.004784 1.198357 0.090695 0.051 Uiso 1 1 calc R U . . .
 C14C C 0.0195(5) 1.0576(6) 0.0941(3) 0.0455(15) Uani 1 1 d . . . . .
 C15C C 0.0999(5) 0.9982(6) 0.0960(3) 0.0504(15) Uani 1 1 d . . . . .
 H15C H 0.083723 0.927256 0.094800 0.060 Uiso 1 1 calc R U . . .
 C16C C 0.2018(5) 1.0429(5) 0.0997(3) 0.0467(14) Uani 1 1 d . . . . .
 H16C H 0.254889 1.002258 0.100865 0.056 Uiso 1 1 calc R U . . .
 C17C C -0.0920(6) 1.0095(7) 0.0922(4) 0.061(2) Uani 1 1 d . . . . .
 H17J H -0.111436 1.011324 0.140656 0.092 Uiso 1 1 calc R U . . .
 H17K H -0.100785 0.937299 0.062327 0.092 Uiso 1 1 calc R U . . .
 H17L H -0.135918 1.048683 0.072260 0.092 Uiso 1 1 calc R U . . .
 S1D S 0.64933(11) 0.75474(13) 0.35548(9) 0.0446(3) Uani 1 1 d . . . . .
 O2D O 0.6639(5) 0.6713(5) 0.3845(4) 0.092(2) Uani 1 1 d . . . . .
 O3D O 0.6888(4) 0.7408(5) 0.2848(3) 0.0718(17) Uani 1 1 d . . . . .
 O4D O 0.5465(4) 0.7780(5) 0.3581(2) 0.0628(15) Uani 1 1 d . . . . .
 C11D C 0.7239(5) 0.8660(5) 0.4138(3) 0.0385(12) Uani 1 1 d . . . . .
 C12D C 0.6947(6) 0.9642(5) 0.4224(4) 0.0518(16) Uani 1 1 d . . . . .
 H12D H 0.637380 0.972331 0.395402 0.062 Uiso 1 1 calc R U . . .
 C13D C 0.7510(7) 1.0491(5) 0.4709(4) 0.060(2) Uani 1 1 d . . . . .
 H13D H 0.731792 1.115842 0.476658 0.072 Uiso 1 1 calc R U . . .
 C14D C 0.8343(6) 1.0398(5) 0.5113(4) 0.0559(19) Uani 1 1 d . . . . .
 C15D C 0.8640(5) 0.9426(5) 0.4999(4) 0.0495(15) Uani 1 1 d . . . . .
 H15D H 0.922682 0.935321 0.525858 0.059 Uiso 1 1 calc R U . . .
 C16D C 0.8097(5) 0.8551(5) 0.4511(3) 0.0433(14) Uani 1 1 d . . . . .
 H16D H 0.831359 0.789110 0.443678 0.052 Uiso 1 1 calc R U . . .
 C17D C 0.8888(7) 1.1340(7) 0.5674(5) 0.087(3) Uani 1 1 d . . . . .
 H17D H 0.848913 1.147651 0.610093 0.130 Uiso 1 1 calc R U . . .
 H17E H 0.895491 1.194403 0.548645 0.130 Uiso 1 1 calc R U . . .
 H17F H 0.957296 1.120973 0.579579 0.130 Uiso 1 1 calc R U . . .
 O3W O 0.4838(9) 0.4965(8) 0.1753(7) 0.094(4) Uani 0.658(18) 1 d . . P A 1
 O1W O 0.5360(5) 0.4874(5) 0.3276(4) 0.085(2) Uani 1 1 d D . . . .
 H1WA H 0.578(7) 0.545(6) 0.350(5) 0.128 Uiso 1 1 d D U . . .
 H1WB H 0.530(9) 0.491(9) 0.283(2) 0.128 Uiso 1 1 d D U . . .
 O2W O 0.5286(12) 0.5648(12) 0.2099(8) 0.058(6) Uani 0.342(18) 1 d . . P A 2
 O4W O 0.5179(9) 0.4460(10) 0.0540(11) 0.108(6) Uani 0.5 1 d . . P . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 I1A C3A 2.044(5) . ?
 I1A C11A 2.140(6) . ?
 I1A O4D 2.831(5) . ?
 P2A C3A 1.737(5) . ?
 P2A C21A 1.798(6) . ?
 P2A C31A 1.799(5) . ?
 P2A C41A 1.819(6) . ?
 C3A C4A 1.409(8) . ?
 C4A O5A 1.232(8) . ?
 C4A O6A 1.354(7) . ?
 O6A C7A 1.441(9) . ?
 C7A H7AA 0.9800 . ?
 C7A H7AB 0.9800 . ?
 C7A H7AC 0.9800 . ?
 C11A C12A 1.382(8) . ?
 C11A C16A 1.347(10) . ?
 C12A H12A 0.9500 . ?
 C12A C13A 1.396(9) . ?
 C13A H13A 0.9500 . ?
 C13A C14A 1.374(10) . ?
 C14A C15A 1.386(9) . ?
 C14A C17A 1.524(9) . ?
 C15A H15A 0.9500 . ?
 C15A C16A 1.387(10) . ?
 C16A H16A 0.9500 . ?
 C17A H17A 0.9800 . ?
 C17A H17B 0.9800 . ?
 C17A H17C 0.9800 . ?
 C21A C22A 1.396(9) . ?
 C21A C26A 1.406(8) . ?
 C22A H22A 0.9500 . ?
 C22A C23A 1.387(8) . ?
 C23A H23A 0.9500 . ?
 C23A C24A 1.386(9) . ?
 C24A H24A 0.9500 . ?
 C24A C25A 1.380(10) . ?
 C25A H25A 0.9500 . ?
 C25A C26A 1.380(9) . ?
 C26A H26A 0.9500 . ?
 C31A C32A 1.397(7) . ?
 C31A C36A 1.406(7) . ?
 C32A H32A 0.9500 . ?
 C32A C33A 1.391(7) . ?
 C33A H33A 0.9500 . ?
 C33A C34A 1.383(9) . ?
 C34A H34A 0.9500 . ?
 C34A C35A 1.388(9) . ?
 C35A H35A 0.9500 . ?
 C35A C36A 1.399(8) . ?
 C36A H36A 0.9500 . ?
 C41A C42A 1.385(7) . ?
 C41A C46A 1.377(9) . ?
 C42A H42A 0.9500 . ?
 C42A C43A 1.409(10) . ?
 C43A H43A 0.9500 . ?
 C43A C44A 1.374(11) . ?
 C44A H44A 0.9500 . ?
 C44A C45A 1.384(9) . ?
 C45A H45A 0.9500 . ?
 C45A C46A 1.396(9) . ?
 C46A H46A 0.9500 . ?
 I1B C3B 2.057(5) . ?
 I1B C11B 2.124(6) . ?
 I1B O3C 2.846(4) . ?
 P2B C3B 1.735(5) . ?
 P2B C21B 1.793(5) . ?
 P2B C31B 1.810(5) . ?
 P2B C41B 1.809(6) . ?
 C3B C4B 1.423(7) . ?
 C4B O5B 1.226(7) . ?
 C4B O6B 1.362(7) . ?
 O6B C7B 1.443(7) . ?
 C7B H7BA 0.9800 . ?
 C7B H7BB 0.9800 . ?
 C7B H7BC 0.9800 . ?
 C11B C12B 1.363(9) . ?
 C11B C16B 1.392(8) . ?
 C12B H12B 0.9500 . ?
 C12B C13B 1.382(9) . ?
 C13B H13B 0.9500 . ?
 C13B C14B 1.382(9) . ?
 C14B C15B 1.396(10) . ?
 C14B C17B 1.511(9) . ?
 C15B H15B 0.9500 . ?
 C15B C16B 1.391(9) . ?
 C16B H16B 0.9500 . ?
 C17B H17G 0.9800 . ?
 C17B H17H 0.9800 . ?
 C17B H17I 0.9800 . ?
 C21B C22B 1.379(8) . ?
 C21B C26B 1.403(7) . ?
 C22B H22B 0.9500 . ?
 C22B C23B 1.401(8) . ?
 C23B H23B 0.9500 . ?
 C23B C24B 1.399(9) . ?
 C24B H24B 0.9500 . ?
 C24B C25B 1.382(10) . ?
 C25B H25B 0.9500 . ?
 C25B C26B 1.377(8) . ?
 C26B H26B 0.9500 . ?
 C31B C32B 1.390(7) . ?
 C31B C36B 1.388(7) . ?
 C32B H32B 0.9500 . ?
 C32B C33B 1.391(8) . ?
 C33B H33B 0.9500 . ?
 C33B C34B 1.374(9) . ?
 C34B H34B 0.9500 . ?
 C34B C35B 1.370(9) . ?
 C35B H35B 0.9500 . ?
 C35B C36B 1.393(8) . ?
 C36B H36B 0.9500 . ?
 C41B C42B 1.402(8) . ?
 C41B C46B 1.386(8) . ?
 C42B H42B 0.9500 . ?
 C42B C43B 1.387(9) . ?
 C43B H43B 0.9500 . ?
 C43B C44B 1.384(10) . ?
 C44B H44B 0.9500 . ?
 C44B C45B 1.390(9) . ?
 C45B H45B 0.9500 . ?
 C45B C46B 1.383(9) . ?
 C46B H46B 0.9500 . ?
 S1C O2C 1.442(5) . ?
 S1C O3C 1.463(4) . ?
 S1C O4C 1.456(6) . ?
 S1C C11C 1.790(6) . ?
 C11C C12C 1.379(9) . ?
 C11C C16C 1.376(9) . ?
 C12C H12C 0.9500 . ?
 C12C C13C 1.397(8) . ?
 C13C H13C 0.9500 . ?
 C13C C14C 1.361(10) . ?
 C14C C15C 1.419(10) . ?
 C14C C17C 1.518(9) . ?
 C15C H15C 0.9500 . ?
 C15C C16C 1.386(9) . ?
 C16C H16C 0.9500 . ?
 C17C H17J 0.9800 . ?
 C17C H17K 0.9800 . ?
 C17C H17L 0.9800 . ?
 S1D O2D 1.432(6) . ?
 S1D O3D 1.454(5) . ?
 S1D O4D 1.428(5) . ?
 S1D C11D 1.774(6) . ?
 C11D C12D 1.402(9) . ?
 C11D C16D 1.382(9) . ?
 C12D H12D 0.9500 . ?
 C12D C13D 1.383(11) . ?
 C13D H13D 0.9500 . ?
 C13D C14D 1.382(12) . ?
 C14D C15D 1.384(10) . ?
 C14D C17D 1.515(10) . ?
 C15D H15D 0.9500 . ?
 C15D C16D 1.395(9) . ?
 C16D H16D 0.9500 . ?
 C17D H17D 0.9800 . ?
 C17D H17E 0.9800 . ?
 C17D H17F 0.9800 . ?
 O1W H1WA 0.89(2) . ?
 O1W H1WB 0.88(2) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C3A I1A C11A 97.7(2) . . ?
 C3A I1A O4D 166.45(19) . . ?
 C11A I1A O4D 82.1(2) . . ?
 C3A P2A C21A 113.7(3) . . ?
 C3A P2A C31A 109.1(2) . . ?
 C3A P2A C41A 109.6(3) . . ?
 C21A P2A C31A 110.6(2) . . ?
 C21A P2A C41A 106.6(3) . . ?
 C31A P2A C41A 107.1(2) . . ?
 P2A C3A I1A 118.6(3) . . ?
 C4A C3A I1A 121.7(4) . . ?
 C4A C3A P2A 119.7(4) . . ?
 O5A C4A C3A 123.9(5) . . ?
 O5A C4A O6A 121.7(5) . . ?
 O6A C4A C3A 114.4(5) . . ?
 C4A O6A C7A 116.6(5) . . ?
 O6A C7A H7AA 109.5 . . ?
 O6A C7A H7AB 109.5 . . ?
 O6A C7A H7AC 109.5 . . ?
 H7AA C7A H7AB 109.5 . . ?
 H7AA C7A H7AC 109.5 . . ?
 H7AB C7A H7AC 109.5 . . ?
 C12A C11A I1A 118.6(5) . . ?
 C16A C11A I1A 118.4(5) . . ?
 C16A C11A C12A 123.0(6) . . ?
 C11A C12A H12A 121.3 . . ?
 C11A C12A C13A 117.4(6) . . ?
 C13A C12A H12A 121.3 . . ?
 C12A C13A H13A 119.4 . . ?
 C14A C13A C12A 121.2(6) . . ?
 C14A C13A H13A 119.4 . . ?
 C13A C14A C15A 118.9(6) . . ?
 C13A C14A C17A 120.9(6) . . ?
 C15A C14A C17A 120.2(6) . . ?
 C14A C15A H15A 119.6 . . ?
 C14A C15A C16A 120.8(7) . . ?
 C16A C15A H15A 119.6 . . ?
 C11A C16A C15A 118.7(6) . . ?
 C11A C16A H16A 120.6 . . ?
 C15A C16A H16A 120.6 . . ?
 C14A C17A H17A 109.5 . . ?
 C14A C17A H17B 109.5 . . ?
 C14A C17A H17C 109.5 . . ?
 H17A C17A H17B 109.5 . . ?
 H17A C17A H17C 109.5 . . ?
 H17B C17A H17C 109.5 . . ?
 C22A C21A P2A 119.5(4) . . ?
 C22A C21A C26A 118.6(5) . . ?
 C26A C21A P2A 122.0(5) . . ?
 C21A C22A H22A 119.7 . . ?
 C23A C22A C21A 120.6(6) . . ?
 C23A C22A H22A 119.7 . . ?
 C22A C23A H23A 120.0 . . ?
 C24A C23A C22A 119.9(6) . . ?
 C24A C23A H23A 120.0 . . ?
 C23A C24A H24A 119.9 . . ?
 C25A C24A C23A 120.3(6) . . ?
 C25A C24A H24A 119.9 . . ?
 C24A C25A H25A 119.9 . . ?
 C24A C25A C26A 120.2(6) . . ?
 C26A C25A H25A 119.9 . . ?
 C21A C26A H26A 119.8 . . ?
 C25A C26A C21A 120.5(6) . . ?
 C25A C26A H26A 119.8 . . ?
 C32A C31A P2A 119.0(4) . . ?
 C32A C31A C36A 119.8(5) . . ?
 C36A C31A P2A 121.1(4) . . ?
 C31A C32A H32A 119.8 . . ?
 C33A C32A C31A 120.3(5) . . ?
 C33A C32A H32A 119.8 . . ?
 C32A C33A H33A 120.0 . . ?
 C34A C33A C32A 120.0(5) . . ?
 C34A C33A H33A 120.0 . . ?
 C33A C34A H34A 119.9 . . ?
 C33A C34A C35A 120.3(5) . . ?
 C35A C34A H34A 119.9 . . ?
 C34A C35A H35A 119.7 . . ?
 C34A C35A C36A 120.7(6) . . ?
 C36A C35A H35A 119.7 . . ?
 C31A C36A H36A 120.5 . . ?
 C35A C36A C31A 119.0(5) . . ?
 C35A C36A H36A 120.5 . . ?
 C42A C41A P2A 120.8(5) . . ?
 C46A C41A P2A 119.5(4) . . ?
 C46A C41A C42A 119.6(6) . . ?
 C41A C42A H42A 120.1 . . ?
 C41A C42A C43A 119.9(6) . . ?
 C43A C42A H42A 120.1 . . ?
 C42A C43A H43A 120.3 . . ?
 C44A C43A C42A 119.3(5) . . ?
 C44A C43A H43A 120.3 . . ?
 C43A C44A H44A 119.3 . . ?
 C43A C44A C45A 121.4(7) . . ?
 C45A C44A H44A 119.3 . . ?
 C44A C45A H45A 120.8 . . ?
 C44A C45A C46A 118.5(7) . . ?
 C46A C45A H45A 120.8 . . ?
 C41A C46A C45A 121.3(5) . . ?
 C41A C46A H46A 119.3 . . ?
 C45A C46A H46A 119.3 . . ?
 C3B I1B C11B 95.2(2) . . ?
 C3B I1B O3C 173.51(16) . . ?
 C11B I1B O3C 86.45(18) . . ?
 C3B P2B C21B 107.9(2) . . ?
 C3B P2B C31B 110.6(2) . . ?
 C3B P2B C41B 113.2(3) . . ?
 C21B P2B C31B 108.8(2) . . ?
 C21B P2B C41B 106.9(2) . . ?
 C41B P2B C31B 109.3(2) . . ?
 P2B C3B I1B 120.3(3) . . ?
 C4B C3B I1B 120.6(4) . . ?
 C4B C3B P2B 119.0(4) . . ?
 O5B C4B C3B 122.5(5) . . ?
 O5B C4B O6B 122.6(5) . . ?
 O6B C4B C3B 114.8(5) . . ?
 C4B O6B C7B 116.4(5) . . ?
 O6B C7B H7BA 109.5 . . ?
 O6B C7B H7BB 109.5 . . ?
 O6B C7B H7BC 109.5 . . ?
 H7BA C7B H7BB 109.5 . . ?
 H7BA C7B H7BC 109.5 . . ?
 H7BB C7B H7BC 109.5 . . ?
 C12B C11B I1B 118.8(4) . . ?
 C12B C11B C16B 123.1(6) . . ?
 C16B C11B I1B 118.2(5) . . ?
 C11B C12B H12B 121.1 . . ?
 C11B C12B C13B 117.9(5) . . ?
 C13B C12B H12B 121.1 . . ?
 C12B C13B H13B 118.9 . . ?
 C14B C13B C12B 122.2(6) . . ?
 C14B C13B H13B 118.9 . . ?
 C13B C14B C15B 118.1(6) . . ?
 C13B C14B C17B 120.8(7) . . ?
 C15B C14B C17B 121.1(6) . . ?
 C14B C15B H15B 119.3 . . ?
 C16B C15B C14B 121.3(6) . . ?
 C16B C15B H15B 119.3 . . ?
 C11B C16B H16B 121.3 . . ?
 C15B C16B C11B 117.4(6) . . ?
 C15B C16B H16B 121.3 . . ?
 C14B C17B H17G 109.5 . . ?
 C14B C17B H17H 109.5 . . ?
 C14B C17B H17I 109.5 . . ?
 H17G C17B H17H 109.5 . . ?
 H17G C17B H17I 109.5 . . ?
 H17H C17B H17I 109.5 . . ?
 C22B C21B P2B 118.7(4) . . ?
 C22B C21B C26B 120.7(5) . . ?
 C26B C21B P2B 120.1(4) . . ?
 C21B C22B H22B 119.9 . . ?
 C21B C22B C23B 120.1(5) . . ?
 C23B C22B H22B 119.9 . . ?
 C22B C23B H23B 120.8 . . ?
 C24B C23B C22B 118.5(6) . . ?
 C24B C23B H23B 120.8 . . ?
 C23B C24B H24B 119.4 . . ?
 C25B C24B C23B 121.2(6) . . ?
 C25B C24B H24B 119.4 . . ?
 C24B C25B H25B 119.9 . . ?
 C26B C25B C24B 120.2(5) . . ?
 C26B C25B H25B 119.9 . . ?
 C21B C26B H26B 120.3 . . ?
 C25B C26B C21B 119.4(6) . . ?
 C25B C26B H26B 120.3 . . ?
 C32B C31B P2B 118.1(4) . . ?
 C36B C31B P2B 121.8(4) . . ?
 C36B C31B C32B 120.1(5) . . ?
 C31B C32B H32B 120.4 . . ?
 C31B C32B C33B 119.3(5) . . ?
 C33B C32B H32B 120.4 . . ?
 C32B C33B H33B 119.8 . . ?
 C34B C33B C32B 120.4(5) . . ?
 C34B C33B H33B 119.8 . . ?
 C33B C34B H34B 119.7 . . ?
 C35B C34B C33B 120.5(5) . . ?
 C35B C34B H34B 119.7 . . ?
 C34B C35B H35B 120.0 . . ?
 C34B C35B C36B 120.1(6) . . ?
 C36B C35B H35B 120.0 . . ?
 C31B C36B C35B 119.6(5) . . ?
 C31B C36B H36B 120.2 . . ?
 C35B C36B H36B 120.2 . . ?
 C42B C41B P2B 120.8(5) . . ?
 C46B C41B P2B 120.4(4) . . ?
 C46B C41B C42B 118.8(5) . . ?
 C41B C42B H42B 119.8 . . ?
 C43B C42B C41B 120.3(6) . . ?
 C43B C42B H42B 119.8 . . ?
 C42B C43B H43B 120.1 . . ?
 C44B C43B C42B 119.7(6) . . ?
 C44B C43B H43B 120.1 . . ?
 C43B C44B H44B 119.7 . . ?
 C43B C44B C45B 120.6(6) . . ?
 C45B C44B H44B 119.7 . . ?
 C44B C45B H45B 120.4 . . ?
 C46B C45B C44B 119.3(6) . . ?
 C46B C45B H45B 120.4 . . ?
 C41B C46B H46B 119.4 . . ?
 C45B C46B C41B 121.3(6) . . ?
 C45B C46B H46B 119.4 . . ?
 O2C S1C O3C 112.4(3) . . ?
 O2C S1C O4C 114.5(3) . . ?
 O2C S1C C11C 105.0(3) . . ?
 O3C S1C C11C 105.1(3) . . ?
 O4C S1C O3C 112.5(3) . . ?
 O4C S1C C11C 106.2(3) . . ?
 S1C O3C I1B 141.1(2) . . ?
 C12C C11C S1C 120.4(5) . . ?
 C16C C11C S1C 119.7(5) . . ?
 C16C C11C C12C 119.9(6) . . ?
 C11C C12C H12C 120.6 . . ?
 C11C C12C C13C 118.8(6) . . ?
 C13C C12C H12C 120.6 . . ?
 C12C C13C H13C 118.4 . . ?
 C14C C13C C12C 123.2(6) . . ?
 C14C C13C H13C 118.4 . . ?
 C13C C14C C15C 116.9(6) . . ?
 C13C C14C C17C 122.6(6) . . ?
 C15C C14C C17C 120.5(7) . . ?
 C14C C15C H15C 119.7 . . ?
 C16C C15C C14C 120.5(7) . . ?
 C16C C15C H15C 119.7 . . ?
 C11C C16C C15C 120.6(6) . . ?
 C11C C16C H16C 119.7 . . ?
 C15C C16C H16C 119.7 . . ?
 C14C C17C H17J 109.5 . . ?
 C14C C17C H17K 109.5 . . ?
 C14C C17C H17L 109.5 . . ?
 H17J C17C H17K 109.5 . . ?
 H17J C17C H17L 109.5 . . ?
 H17K C17C H17L 109.5 . . ?
 O2D S1D O3D 112.3(4) . . ?
 O2D S1D C11D 104.8(3) . . ?
 O3D S1D C11D 107.7(3) . . ?
 O4D S1D O2D 113.8(4) . . ?
 O4D S1D O3D 112.4(3) . . ?
 O4D S1D C11D 105.0(3) . . ?
 S1D O4D I1A 122.2(2) . . ?
 C12D C11D S1D 119.8(5) . . ?
 C16D C11D S1D 119.8(5) . . ?
 C16D C11D C12D 120.4(6) . . ?
 C11D C12D H12D 120.7 . . ?
 C13D C12D C11D 118.7(7) . . ?
 C13D C12D H12D 120.7 . . ?
 C12D C13D H13D 118.9 . . ?
 C14D C13D C12D 122.1(7) . . ?
 C14D C13D H13D 118.9 . . ?
 C13D C14D C15D 118.1(7) . . ?
 C13D C14D C17D 119.9(8) . . ?
 C15D C14D C17D 122.0(8) . . ?
 C14D C15D H15D 119.2 . . ?
 C14D C15D C16D 121.6(7) . . ?
 C16D C15D H15D 119.2 . . ?
 C11D C16D C15D 119.0(6) . . ?
 C11D C16D H16D 120.5 . . ?
 C15D C16D H16D 120.5 . . ?
 C14D C17D H17D 109.5 . . ?
 C14D C17D H17E 109.5 . . ?
 C14D C17D H17F 109.5 . . ?
 H17D C17D H17E 109.5 . . ?
 H17D C17D H17F 109.5 . . ?
 H17E C17D H17F 109.5 . . ?
 H1WA O1W H1WB 105(5) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 I1A C3A C4A O5A -168.9(5) . . . . ?
 I1A C3A C4A O6A 10.4(7) . . . . ?
 I1A C11A C12A C13A 179.2(4) . . . . ?
 I1A C11A C16A C15A 179.1(5) . . . . ?
 P2A C3A C4A O5A 7.2(8) . . . . ?
 P2A C3A C4A O6A -173.5(4) . . . . ?
 P2A C21A C22A C23A -178.9(4) . . . . ?
 P2A C21A C26A C25A 178.3(5) . . . . ?
 P2A C31A C32A C33A 178.4(5) . . . . ?
 P2A C31A C36A C35A -178.1(5) . . . . ?
 P2A C41A C42A C43A -174.3(5) . . . . ?
 P2A C41A C46A C45A 175.8(5) . . . . ?
 C3A P2A C21A C22A 17.0(6) . . . . ?
 C3A P2A C21A C26A -161.8(5) . . . . ?
 C3A P2A C31A C32A 27.8(5) . . . . ?
 C3A P2A C31A C36A -155.8(5) . . . . ?
 C3A P2A C41A C42A 88.7(5) . . . . ?
 C3A P2A C41A C46A -86.7(5) . . . . ?
 C3A C4A O6A C7A -179.6(6) . . . . ?
 O5A C4A O6A C7A -0.3(10) . . . . ?
 C11A C12A C13A C14A 2.0(9) . . . . ?
 C12A C11A C16A C15A -0.5(10) . . . . ?
 C12A C13A C14A C15A -1.3(9) . . . . ?
 C12A C13A C14A C17A 179.3(6) . . . . ?
 C13A C14A C15A C16A -0.4(10) . . . . ?
 C14A C15A C16A C11A 1.3(10) . . . . ?
 C16A C11A C12A C13A -1.1(9) . . . . ?
 C17A C14A C15A C16A 178.9(6) . . . . ?
 C21A P2A C3A I1A 101.2(3) . . . . ?
 C21A P2A C3A C4A -75.0(5) . . . . ?
 C21A P2A C31A C32A 153.5(4) . . . . ?
 C21A P2A C31A C36A -30.1(5) . . . . ?
 C21A P2A C41A C42A -34.7(5) . . . . ?
 C21A P2A C41A C46A 149.9(5) . . . . ?
 C21A C22A C23A C24A 0.0(9) . . . . ?
 C22A C21A C26A C25A -0.5(9) . . . . ?
 C22A C23A C24A C25A 0.7(10) . . . . ?
 C23A C24A C25A C26A -1.3(10) . . . . ?
 C24A C25A C26A C21A 1.2(10) . . . . ?
 C26A C21A C22A C23A -0.1(9) . . . . ?
 C31A P2A C3A I1A -134.9(3) . . . . ?
 C31A P2A C3A C4A 48.9(5) . . . . ?
 C31A P2A C21A C22A -106.1(5) . . . . ?
 C31A P2A C21A C26A 75.1(5) . . . . ?
 C31A P2A C41A C42A -153.1(5) . . . . ?
 C31A P2A C41A C46A 31.5(5) . . . . ?
 C31A C32A C33A C34A -1.4(9) . . . . ?
 C32A C31A C36A C35A -1.7(8) . . . . ?
 C32A C33A C34A C35A 0.6(10) . . . . ?
 C33A C34A C35A C36A -0.4(10) . . . . ?
 C34A C35A C36A C31A 0.9(9) . . . . ?
 C36A C31A C32A C33A 1.9(9) . . . . ?
 C41A P2A C3A I1A -17.9(4) . . . . ?
 C41A P2A C3A C4A 165.8(5) . . . . ?
 C41A P2A C21A C22A 137.8(5) . . . . ?
 C41A P2A C21A C26A -41.0(5) . . . . ?
 C41A P2A C31A C32A -90.7(5) . . . . ?
 C41A P2A C31A C36A 85.7(5) . . . . ?
 C41A C42A C43A C44A -1.8(10) . . . . ?
 C42A C41A C46A C45A 0.3(9) . . . . ?
 C42A C43A C44A C45A 1.0(11) . . . . ?
 C43A C44A C45A C46A 0.5(11) . . . . ?
 C44A C45A C46A C41A -1.1(11) . . . . ?
 C46A C41A C42A C43A 1.1(9) . . . . ?
 I1B C3B C4B O5B 176.3(4) . . . . ?
 I1B C3B C4B O6B -2.8(7) . . . . ?
 I1B C11B C12B C13B -176.1(4) . . . . ?
 I1B C11B C16B C15B 176.8(4) . . . . ?
 P2B C3B C4B O5B -7.8(8) . . . . ?
 P2B C3B C4B O6B 173.1(4) . . . . ?
 P2B C21B C22B C23B -172.5(4) . . . . ?
 P2B C21B C26B C25B 173.2(4) . . . . ?
 P2B C31B C32B C33B 179.8(4) . . . . ?
 P2B C31B C36B C35B 179.8(5) . . . . ?
 P2B C41B C42B C43B 179.5(4) . . . . ?
 P2B C41B C46B C45B -179.5(4) . . . . ?
 C3B P2B C21B C22B 83.5(5) . . . . ?
 C3B P2B C21B C26B -88.9(5) . . . . ?
 C3B P2B C31B C32B -19.5(5) . . . . ?
 C3B P2B C31B C36B 161.4(4) . . . . ?
 C3B P2B C41B C42B 163.6(4) . . . . ?
 C3B P2B C41B C46B -15.2(5) . . . . ?
 C3B C4B O6B C7B -176.5(6) . . . . ?
 O5B C4B O6B C7B 4.4(9) . . . . ?
 C11B C12B C13B C14B -1.0(9) . . . . ?
 C12B C11B C16B C15B -1.3(9) . . . . ?
 C12B C13B C14B C15B -0.7(9) . . . . ?
 C12B C13B C14B C17B -178.7(6) . . . . ?
 C13B C14B C15B C16B 1.4(9) . . . . ?
 C14B C15B C16B C11B -0.5(9) . . . . ?
 C16B C11B C12B C13B 2.0(9) . . . . ?
 C17B C14B C15B C16B 179.4(6) . . . . ?
 C21B P2B C3B I1B 6.2(4) . . . . ?
 C21B P2B C3B C4B -169.7(4) . . . . ?
 C21B P2B C31B C32B 98.9(5) . . . . ?
 C21B P2B C31B C36B -80.2(5) . . . . ?
 C21B P2B C41B C42B 44.9(5) . . . . ?
 C21B P2B C41B C46B -133.8(4) . . . . ?
 C21B C22B C23B C24B -0.4(9) . . . . ?
 C22B C21B C26B C25B 1.0(8) . . . . ?
 C22B C23B C24B C25B 0.1(9) . . . . ?
 C23B C24B C25B C26B 0.7(9) . . . . ?
 C24B C25B C26B C21B -1.3(9) . . . . ?
 C26B C21B C22B C23B -0.2(8) . . . . ?
 C31B P2B C3B I1B 125.1(3) . . . . ?
 C31B P2B C3B C4B -50.8(5) . . . . ?
 C31B P2B C21B C22B -36.5(5) . . . . ?
 C31B P2B C21B C26B 151.1(4) . . . . ?
 C31B P2B C41B C42B -72.7(5) . . . . ?
 C31B P2B C41B C46B 108.6(4) . . . . ?
 C31B C32B C33B C34B 0.4(9) . . . . ?
 C32B C31B C36B C35B 0.7(9) . . . . ?
 C32B C33B C34B C35B 0.6(10) . . . . ?
 C33B C34B C35B C36B -0.9(10) . . . . ?
 C34B C35B C36B C31B 0.3(9) . . . . ?
 C36B C31B C32B C33B -1.1(8) . . . . ?
 C41B P2B C3B I1B -111.9(3) . . . . ?
 C41B P2B C3B C4B 72.2(5) . . . . ?
 C41B P2B C21B C22B -154.4(4) . . . . ?
 C41B P2B C21B C26B 33.2(5) . . . . ?
 C41B P2B C31B C32B -144.7(4) . . . . ?
 C41B P2B C31B C36B 36.2(5) . . . . ?
 C41B C42B C43B C44B 0.3(9) . . . . ?
 C42B C41B C46B C45B 1.7(8) . . . . ?
 C42B C43B C44B C45B 1.2(9) . . . . ?
 C43B C44B C45B C46B -1.3(9) . . . . ?
 C44B C45B C46B C41B -0.2(8) . . . . ?
 C46B C41B C42B C43B -1.8(8) . . . . ?
 S1C C11C C12C C13C -178.2(4) . . . . ?
 S1C C11C C16C C15C 178.3(5) . . . . ?
 O2C S1C O3C I1B 52.4(5) . . . . ?
 O2C S1C C11C C12C -136.5(5) . . . . ?
 O2C S1C C11C C16C 42.5(6) . . . . ?
 O3C S1C C11C C12C 104.7(5) . . . . ?
 O3C S1C C11C C16C -76.3(5) . . . . ?
 O4C S1C O3C I1B -78.8(5) . . . . ?
 O4C S1C C11C C12C -14.8(5) . . . . ?
 O4C S1C C11C C16C 164.2(5) . . . . ?
 C11C S1C O3C I1B 166.1(4) . . . . ?
 C11C C12C C13C C14C -0.4(9) . . . . ?
 C12C C11C C16C C15C -2.7(9) . . . . ?
 C12C C13C C14C C15C -2.1(9) . . . . ?
 C12C C13C C14C C17C 178.4(6) . . . . ?
 C13C C14C C15C C16C 2.1(9) . . . . ?
 C14C C15C C16C C11C 0.2(10) . . . . ?
 C16C C11C C12C C13C 2.8(8) . . . . ?
 C17C C14C C15C C16C -178.3(6) . . . . ?
 S1D C11D C12D C13D 176.7(5) . . . . ?
 S1D C11D C16D C15D -176.3(5) . . . . ?
 O2D S1D O4D I1A -110.6(4) . . . . ?
 O2D S1D C11D C12D -151.4(6) . . . . ?
 O2D S1D C11D C16D 27.9(6) . . . . ?
 O3D S1D O4D I1A 18.6(5) . . . . ?
 O3D S1D C11D C12D 88.8(6) . . . . ?
 O3D S1D C11D C16D -91.9(6) . . . . ?
 O4D S1D C11D C12D -31.2(6) . . . . ?
 O4D S1D C11D C16D 148.1(5) . . . . ?
 C11D S1D O4D I1A 135.4(3) . . . . ?
 C11D C12D C13D C14D -0.4(10) . . . . ?
 C12D C11D C16D C15D 3.0(9) . . . . ?
 C12D C13D C14D C15D 2.9(10) . . . . ?
 C12D C13D C14D C17D -175.7(7) . . . . ?
 C13D C14D C15D C16D -2.4(10) . . . . ?
 C14D C15D C16D C11D -0.5(10) . . . . ?
 C16D C11D C12D C13D -2.6(9) . . . . ?
 C17D C14D C15D C16D 176.2(7) . . . . ?

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.644
_oxdiff_exptl_absorpt_empirical_full_min  0.637

data_1f-hydrate2
_nottingham_internal_coll_name     AGMODP
_nottingham_internal_coll_number   19696
_nottingham_internal_coll_client   AG/MOD
_nottingham_internal_coll_type     custom
_nottingham_internal_coll_frame_method  '\w scans'
_nottingham_internal_coll_frame_time  '28.00, 7.00'
_nottingham_internal_coll_frame_width  1.00
_nottingham_internal_coll_user     pcxag13
_nottingham_internal_coll_date     27/02/2024
_nottingham_internal_coll_location  NOTTS
_nottingham_internal_coll_instrument  'GVB, PL13110001'
_nottingham_internal_NCS_number    ?
_nottingham_internal_process_date  12/03/2024
_nottingham_internal_process_user  pcxag13
_nottingham_internal_solution_date  06/06/2024
_nottingham_internal_solution_user  pczspa
_nottingham_internal_refinement_date  06/06/2024
_nottingham_internal_refinement_user  pczspa
_nottingham_internal_self_archive_date  ?
_nottingham_internal_self_validation_date  ?
_nottingham_internal_self_validation_user  ?
_nottingham_internal_validation_date  06/06/2024
_nottingham_internal_validation_user  pczspa
_nottingham_internal_archive_date  ?
_refine_special_details
;
Disorder is modelled for the sulphonate moiety of tosylate anion C with the SO3 atoms found in two conformations the occupancies of which were refined and constrained to sum to unit giving values of 0.61(1) and 0.39(1). The geometries of the two sulphonate disorder components were restrained to be similar (SADI) and rigid bond and similarity restraints were applied to their anisotropic displacement parameters (RIGU, SIMU). The anisotropic displacement parameters of closely overlapping oxygen atoms O4C/X and sulphur atoms S1C/X were constrained to be identical (EADP).
 Water residue O2W/X is modelled as disordered over two sites the occupancies of which were refined and constrained to sum to unit giving values of 0.81(1) and 0.19(1). Minor occupancy component O2X is refined with an isotropic displacement parameter fixed at a value of 0.1 matching the Ueq of the major component. The occupancies of water residues O3W and O4W were refined to values of 0.37(1) and 0.32(1) respectively and precluded from bonding to their proximate symmetry equivalent sites. Water residues O3W and O4W were refined with isotropic displacement parameters fixed at values of 0.1 to match the Ueq value of water residue O1W. The hydrogen atoms of all the water residues were not apparent in the electron denisty map despite the presence of many plausible hydrogen bond acceptors and donors, and were not included in the model, however they were included in the unit cell contents and all derived parameters. All other hydrogen atoms were observed in the electron density map before being geometrically placed and refined with a riding model.
;
_vrf_PLAT306_1f-hydrate2
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE:
 Water residue O2W/X is modelled as disordered over two sites the
 occupancies of which were refined and constrained to sum to unit
 giving values of 0.81(1) and 0.19(1). Minor occupancy component
 O2X is refined with an isotropic displacement parameter fixed at
 a value of 0.1 matching the Ueq of the major component. The
 occupancies of water residues O3W and O4W were refined to values
 of 0.37(1) and 0.32(1) respectively and precluded from bonding to
 their proximate symmetry equivalent sites. Water residues O3W and
 O4W were refined with isotropic displacement parameters fixed at
 values of 0.1 to match the Ueq value of water residue O1W. The
 hydrogen atoms of all the water residues were not apparent in the
 electron denisty map despite the presence of many plausible hydrogen
 bond acceptors and donors, and were not included in the model, however
 they were included in the unit cell contents and all derived
 parameters. All other hydrogen atoms were observed in the electron
 density map before being geometrically placed and refined with a riding
 model.
;
_vrf_PLAT430_1f-hydrate2
;
PROBLEM: Short Inter D...A Contact  O1W      ..O3W      .       2.44 Ang.  
RESPONSE:
 Water residue O2W/X is modelled as disordered over two sites the
 occupancies of which were refined and constrained to sum to unit
 giving values of 0.81(1) and 0.19(1). Minor occupancy component
 O2X is refined with an isotropic displacement parameter fixed at
 a value of 0.1 matching the Ueq of the major component. The
 occupancies of water residues O3W and O4W were refined to values
 of 0.37(1) and 0.32(1) respectively and precluded from bonding to
 their proximate symmetry equivalent sites. Water residues O3W and
 O4W were refined with isotropic displacement parameters fixed at
 values of 0.1 to match the Ueq value of water residue O1W. The
 hydrogen atoms of all the water residues were not apparent in the
 electron denisty map despite the presence of many plausible hydrogen
 bond acceptors and donors, and were not included in the model, however
 they were included in the unit cell contents and all derived
 parameters. All other hydrogen atoms were observed in the electron
 density map before being geometrically placed and refined with a riding
 model.
;
_audit_creation_date               2024-06-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C35 H32 I O5 P S, 1.346(H2 O)'
_chemical_formula_sum              'C35 H32 I O6.34 P S'
_chemical_formula_weight           744.05
_chemical_melting_point            ?
_chemical_oxdiff_formula           C35H34IO6PS
_chemical_oxdiff_usercomment      
 'AGMODP #19696 GVB-1977 AJG/MOD fomblin oil on micromount'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     13.5758(5)
_cell_length_b                     16.2685(4)
_cell_length_c                     16.5108(3)
_cell_angle_alpha                  106.331(2)
_cell_angle_beta                   94.206(2)
_cell_angle_gamma                  105.684(3)
_cell_volume                       3324.81(17)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      21496
_cell_measurement_temperature      120(2)
_cell_measurement_theta_max        72.7160
_cell_measurement_theta_min        4.0410
_shelx_estimated_absorpt_T_max     0.648
_shelx_estimated_absorpt_T_min     0.428
_exptl_absorpt_coefficient_mu      8.981
_exptl_absorpt_correction_T_max    0.820
_exptl_absorpt_correction_T_min    0.496
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.486
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         irregular
_exptl_crystal_F_000               1507
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 4 -7 9 0.0200
 5 5 -7 0.0380
 -6 6 -7 0.0306
 4 0 8 0.0315
 7 -4 6 0.0286
 8 -8 0 0.0341
 -8 5 -5 0.0393
 -2 6 7 0.0426
 0 -4 -8 0.0721
 -3 -4 10 0.0421
 -3 -8 5 0.0459
 5 -9 7 0.0118
 -1 9 3 0.0328
 1 7 5 0.0322
 6 -9 3 0.0223
 -1 10 1 0.0331
 -1 -9 -2 0.0610

_exptl_crystal_size_max            0.114
_exptl_crystal_size_mid            0.102
_exptl_crystal_size_min            0.053
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 3.7767 -7.3171 8.5329 0.1331 0.5501 0.8244
 5.1504 5.0860 -7.4144 -0.2308 -0.9655 0.1203
 -6.1540 6.2594 -6.7419 -0.0619 -0.2514 -0.9659
 4.3566 -0.1797 7.9418 0.6176 -0.0168 0.7864
 6.7837 -3.5029 6.1705 0.2203 -0.0070 0.9754
 7.5859 -7.5264 -0.0382 -0.5837 0.0136 0.8118
 -7.5481 5.0021 -4.7426 0.0089 0.0012 -1.0000
 -2.1693 5.7682 6.9621 0.9986 -0.0254 0.0473
 0.1193 -4.2191 -7.8838 -0.9523 0.0246 -0.3041
 -2.6282 -4.2713 10.1508 0.5067 0.8275 0.2421
 -3.1564 -8.2667 5.2936 -0.1830 0.9831 0.0092
 4.5261 -8.6425 6.9118 -0.0986 0.5380 0.8371
 -1.0579 8.5849 3.1939 0.9022 -0.4294 -0.0411
 1.2569 6.7898 4.5372 0.8710 -0.4150 0.2630
 5.9957 -9.2957 3.0845 -0.4600 0.3541 0.8142
 -0.9777 9.7201 0.6789 0.7838 -0.6007 -0.1576
 -0.9454 -8.5202 -1.9248 -0.7901 0.6051 -0.0981

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0665
_diffrn_reflns_av_unetI/netI       0.0522
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.979
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         20
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              53875
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.979
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           73.292
_diffrn_reflns_theta_min           3.399
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        120(2)
_diffrn_crystal_treatment          'flash frozen in gaseous N2'
_diffrn_detector                   'CCD area detector'
_diffrn_detector_area_resol_mean   5.2349
_diffrn_detector_type              'Agilent Diffraction Atlas S2 detector'
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -71.00 -13.00   1.00    7.00    --  -41.45 -57.00  60.00   58
  2  ω    -18.00  33.00   1.00    7.00    --  -41.45  38.00-180.00   51
  3  ω   -107.00 -17.00   1.00    7.00    --  -41.45 -57.00   0.00   90
  4  ω   -116.00   9.00   1.00    7.00    --  -41.45   0.00-180.00  125
  5  ω    -21.00  28.00   1.00    7.00    --  -41.45  38.00   0.00   49
  6  ω    -76.00 -14.00   1.00    7.00    --  -41.45 -57.00 -90.00   62
  7  ω    -75.00  29.00   1.00    7.00    --  -41.45  85.00 -97.00  104
  8  ω    -81.00  -1.00   1.00    7.00    --  -41.45 -19.00  90.00   80
  9  ω   -113.00 -85.00   1.00    7.00    --  -41.45 -57.00  60.00   28
 10  ω      9.00  38.00   1.00    7.00    --   41.45  80.00  49.45   29
 11  ω      7.00  32.00   1.00    7.00    --   41.45  84.00  26.64   25
 12  ω     31.00  92.00   1.00    7.00    --   41.45-125.00 120.00   61
 13  ω      6.00  32.00   1.00    7.00    --   41.45  85.00 126.54   26
 14  ω      7.00  34.00   1.00    7.00    --   41.45  83.00-158.77   27
 15  ω     14.00  42.00   1.00    7.00    --   41.45  82.00 -76.02   28
 16  ω      8.00  42.00   1.00    7.00    --   41.45  82.00-116.60   34
 17  ω     76.00 148.00   1.00   28.00    --  104.36  58.00-148.25   72
 18  ω     76.00 108.00   1.00   28.00    --  104.36  62.00 132.53   32
 19  ω     75.00 102.00   1.00   28.00    --  104.36  65.00 163.36   27
 20  ω    131.00 177.00   1.00   28.00    --  104.36  62.00 100.95   46
 21  ω     75.00 101.00   1.00   28.00    --  104.36  61.00 -30.00   26
 22  ω     75.00 101.00   1.00   28.00    --  104.36  62.00 100.95   26
 23  ω     74.00 100.00   1.00   28.00    --  104.36  69.00  27.39   26
 24  ω     74.00 100.00   1.00   28.00    --  104.36  66.00 -72.14   26
 25  ω     82.00 108.00   1.00   28.00    --  104.36-105.00 160.47   26
 26  ω     43.00  70.00   1.00   28.00    --  104.36-105.00 160.47   27
 27  ω     73.00 166.00   1.00   28.00    --  104.36  70.00-146.63   93
 28  ω     23.00 106.00   1.00   28.00    --  104.36 -94.00-120.00   83
 29  ω     25.00 106.00   1.00   28.00    --  104.36 -97.00  58.37   81
 30  ω     72.00  98.00   1.00   28.00    --  104.36  74.00-106.66   26
 31  ω    113.00 144.00   1.00   28.00    --  104.36  68.00   5.24   31
 32  ω     75.00 177.00   1.00   28.00    --  104.36  62.00 153.83  102
 33  ω    114.00 177.00   1.00   28.00    --  104.36  71.00 -30.09   63
 34  ω     76.00 101.00   1.00   28.00    --  104.36  61.00-120.00   25
 35  ω     75.00 101.00   1.00   28.00    --  104.36  61.00 120.00   26
 36  ω     73.00 100.00   1.00   28.00    --  104.36  71.00 -30.09   27
 37  ω     74.00 102.00   1.00   28.00    --  104.36  68.00   5.24   28
 38  ω     75.00 107.00   1.00   28.00    --  104.36  61.00   0.00   32
 39  ω     75.00 176.00   1.00   28.00    --  104.36  61.00  90.00  101
 40  ω     79.00 107.00   1.00   28.00    --  104.36  45.00 -60.00   28
 41  ω     29.00 126.00   1.00   28.00    --  104.36 -77.00  90.00   97
 42  ω     75.00 101.00   1.00   28.00    --  104.36  61.00-180.00   26
 43  ω     75.00 171.00   1.00   28.00    --  104.36  61.00  30.00   96
 44  ω     28.00 127.00   1.00   28.00    --  104.36 -77.00 -90.00   99
 45  ω     76.00 101.00   1.00   28.00    --  104.36  61.00  60.00   25
 46  ω     74.00 100.00   1.00   28.00    --  104.36  66.00-175.03   26
 47  ω     87.00 112.00   1.00   28.00    --  104.36-125.00  30.00   25
 48  ω     42.00  71.00   1.00   28.00    --  104.36-125.00  30.00   29
 49  ω     74.00 178.00   1.00   28.00    --  104.36  69.00 -60.31  104
 50  ω     76.00 162.00   1.00   28.00    --  104.36  57.00  77.01   86
 51  ω     75.00 101.00   1.00   28.00    --  104.36  62.00  52.89   26
 52  ω     76.00 177.00   1.00   28.00    --  104.36  57.00 -96.25  101
;
_diffrn_measurement_device         'κ-geometry diffractometer'
_diffrn_measurement_device_type    'SuperNova, Atlas S2'
_diffrn_measurement_method         'ω scans'
_diffrn_measurement_specimen_support  'MiTeGen micromount'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0023739000
_diffrn_orient_matrix_UB_12        0.0747537000
_diffrn_orient_matrix_UB_13        0.0807537000
_diffrn_orient_matrix_UB_21        -0.0685366000
_diffrn_orient_matrix_UB_22        -0.0710621000
_diffrn_orient_matrix_UB_23        0.0338699000
_diffrn_orient_matrix_UB_31        0.0977873000
_diffrn_orient_matrix_UB_32        -0.0095356000
_diffrn_orient_matrix_UB_33        0.0451561000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'microfocus sealed tube'
_diffrn_source_type                'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  11237
_reflns_number_total               13080
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.273
_refine_diff_density_min           -2.052
_refine_diff_density_rms           0.119
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.049
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       836
_refine_ls_number_reflns           13080
_refine_ls_number_restraints       154
_refine_ls_R_factor_all            0.0634
_refine_ls_R_factor_gt             0.0559
_refine_ls_restrained_S_all        1.046
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0807P)²+4.9617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1478
_refine_ls_wR_factor_ref           0.1564
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1C-O2C \\sim S1-O2X
 with sigma of 0.02
 S1C-O3C \\sim S1-O3X
 with sigma of 0.02
 S1C-O4C \\sim S1-O4X
 with sigma of 0.02
 S1C-C11C \\sim S1-C11C
 with sigma of 0.02
 O2C-O3C \\sim O2X-O3X
 with sigma of 0.04
 O2C-O4C \\sim O2X-O4X
 with sigma of 0.04
 O2C-C11C \\sim O2X-C11C
 with sigma of 0.04
 O3C-O4C \\sim O3X-O4X
 with sigma of 0.04
 O3C-C11C \\sim O3X-C11C
 with sigma of 0.04
 O4C-C11C \\sim O4X-C11C
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S1C \\sim O2C \\sim O3C \\sim O4C \\sim O2X \\sim S1 \\sim O3X \\sim O4X:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O2W) \\sim Ueq, Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(S1C) = Uanis(S1)
Uanis(O4C) = Uanis(O4X)
4. Rigid body (RIGU) restrains
 S1C, O2C, O3C, O4C, O2X, S1, O3X, O4X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O2X)=Sof(S1)=Sof(O3X)=Sof(O4X)=1-FVAR(1)
 Sof(S1C)=Sof(O2C)=Sof(O3C)=Sof(O4C)=FVAR(1)
 Sof(O2WX)=1-FVAR(2)
 Sof(O2W)=FVAR(2)
 Fixed Uiso: O3W(0.1) O4W(0.1) O2WX(0.1)
6.a Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A), C22A(H22A), C23A(H23A),
 C24A(H24A), C25A(H25A), C26A(H26A), C32A(H32A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A),
 C46A(H46A), C12B(H12B), C13B(H13B), C15B(H15B), C16B(H16B), C22B(H22B),
 C23B(H23B), C24B(H24B), C25B(H25B), C26B(H26B), C32B(H32B), C33B(H33B),
 C34B(H34B), C35B(H35B), C36B(H36B), C42B(H42B), C43B(H43B), C44B(H44B),
 C45B(H45B), C46B(H46B), C12C(H12C), C13C(H13C), C15C(H15C), C16C(H16C),
 C12D(H12D), C13D(H13D), C15D(H15D), C16D(H16D)
6.b Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C17A(H17A,H17B,H17C), C7B(H7BA,H7BB,H7BC), C17B(H17G,
 H17H,H17I), C17C(H17D,H17E,H17F), C17D(H17J,H17K,H17L)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     difmap
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 I1A I 0.22783(2) 0.43918(2) 0.52262(2) 0.03073(10) Uani 1 1 d . . . . .
 P2A P 0.15079(8) 0.25933(7) 0.58302(6) 0.0221(2) Uani 1 1 d . . . . .
 C3A C 0.1990(3) 0.3056(3) 0.5067(3) 0.0259(9) Uani 1 1 d . . . . .
 C4A C 0.2117(4) 0.2460(3) 0.4276(3) 0.0297(10) Uani 1 1 d . . . . .
 O5A O 0.1985(3) 0.1654(2) 0.4156(2) 0.0328(7) Uani 1 1 d . . . . .
 O6A O 0.2370(4) 0.2863(2) 0.3675(2) 0.0496(10) Uani 1 1 d . . . . .
 C7A C 0.2430(7) 0.2287(5) 0.2848(4) 0.073(2) Uani 1 1 d . . . . .
 H7AA H 0.252061 0.263072 0.244300 0.110 Uiso 1 1 calc R U . . .
 H7AB H 0.178942 0.178179 0.264144 0.110 Uiso 1 1 calc R U . . .
 H7AC H 0.302120 0.205677 0.289811 0.110 Uiso 1 1 calc R U . . .
 C11A C 0.3811(4) 0.4806(3) 0.5880(3) 0.0283(9) Uani 1 1 d . . . . .
 C12A C 0.4452(4) 0.4293(3) 0.5581(3) 0.0351(11) Uani 1 1 d . . . . .
 H12A H 0.422475 0.380100 0.506596 0.042 Uiso 1 1 calc R U . . .
 C13A C 0.5421(4) 0.4507(3) 0.6041(4) 0.0383(11) Uani 1 1 d . . . . .
 H13A H 0.586123 0.415230 0.584682 0.046 Uiso 1 1 calc R U . . .
 C14A C 0.5771(4) 0.5240(4) 0.6791(3) 0.0399(12) Uani 1 1 d . . . . .
 C15A C 0.5125(5) 0.5753(3) 0.7060(3) 0.0427(12) Uani 1 1 d . . . . .
 H15A H 0.536188 0.625849 0.756244 0.051 Uiso 1 1 calc R U . . .
 C16A C 0.4124(5) 0.5545(3) 0.6607(4) 0.0446(14) Uani 1 1 d . . . . .
 H16A H 0.368156 0.589841 0.679527 0.053 Uiso 1 1 calc R U . . .
 C17A C 0.6836(5) 0.5451(4) 0.7288(4) 0.0515(15) Uani 1 1 d . . . . .
 H17A H 0.689995 0.491820 0.742575 0.077 Uiso 1 1 calc R U . . .
 H17B H 0.693667 0.594644 0.781792 0.077 Uiso 1 1 calc R U . . .
 H17C H 0.736300 0.562639 0.694173 0.077 Uiso 1 1 calc R U . . .
 C21A C 0.2414(3) 0.2200(3) 0.6361(3) 0.0267(9) Uani 1 1 d . . . . .
 C22A C 0.2265(4) 0.2032(3) 0.7139(3) 0.0329(10) Uani 1 1 d . . . . .
 H22A H 0.168384 0.212678 0.739482 0.040 Uiso 1 1 calc R U . . .
 C23A C 0.2971(4) 0.1727(3) 0.7538(3) 0.0416(12) Uani 1 1 d . . . . .
 H23A H 0.287450 0.161995 0.806717 0.050 Uiso 1 1 calc R U . . .
 C24A C 0.3811(4) 0.1581(3) 0.7162(4) 0.0440(12) Uani 1 1 d . . . . .
 H24A H 0.427977 0.135729 0.742692 0.053 Uiso 1 1 calc R U . . .
 C25A C 0.3974(4) 0.1756(3) 0.6404(4) 0.0406(11) Uani 1 1 d . . . . .
 H25A H 0.456024 0.166382 0.615615 0.049 Uiso 1 1 calc R U . . .
 C26A C 0.3278(3) 0.2071(3) 0.6000(3) 0.0318(9) Uani 1 1 d . . . . .
 H26A H 0.339470 0.219531 0.548045 0.038 Uiso 1 1 calc R U . . .
 C31A C 0.0319(3) 0.1687(3) 0.5380(3) 0.0249(8) Uani 1 1 d . . . . .
 C32A C -0.0077(4) 0.1062(3) 0.5793(3) 0.0319(10) Uani 1 1 d . . . . .
 H32A H 0.028085 0.110277 0.632617 0.038 Uiso 1 1 calc R U . . .
 C33A C -0.1000(4) 0.0376(3) 0.5420(4) 0.0386(11) Uani 1 1 d . . . . .
 H33A H -0.127367 -0.004888 0.570279 0.046 Uiso 1 1 calc R U . . .
 C34A C -0.1517(4) 0.0310(3) 0.4645(4) 0.0387(12) Uani 1 1 d . . . . .
 H34A H -0.214229 -0.016397 0.439079 0.046 Uiso 1 1 calc R U . . .
 C35A C -0.1127(4) 0.0935(3) 0.4235(3) 0.0368(11) Uani 1 1 d . . . . .
 H35A H -0.148821 0.088829 0.370017 0.044 Uiso 1 1 calc R U . . .
 C36A C -0.0211(4) 0.1632(3) 0.4600(3) 0.0311(10) Uani 1 1 d . . . . .
 H36A H 0.005063 0.206428 0.432160 0.037 Uiso 1 1 calc R U . . .
 C41A C 0.1239(3) 0.3470(3) 0.6634(3) 0.0253(8) Uani 1 1 d . . . . .
 C42A C 0.0300(4) 0.3641(3) 0.6503(3) 0.0335(10) Uani 1 1 d . . . . .
 H42A H -0.022619 0.324152 0.604205 0.040 Uiso 1 1 calc R U . . .
 C43A C 0.0133(4) 0.4398(4) 0.7048(4) 0.0446(13) Uani 1 1 d . . . . .
 H43A H -0.050708 0.451745 0.696113 0.053 Uiso 1 1 calc R U . . .
 C44A C 0.0903(4) 0.4977(3) 0.7719(3) 0.0410(12) Uani 1 1 d . . . . .
 H44A H 0.079282 0.549733 0.808865 0.049 Uiso 1 1 calc R U . . .
 C45A C 0.1837(4) 0.4800(3) 0.7853(3) 0.0359(10) Uani 1 1 d . . . . .
 H45A H 0.235824 0.519567 0.831902 0.043 Uiso 1 1 calc R U . . .
 C46A C 0.2011(4) 0.4053(3) 0.7313(3) 0.0310(9) Uani 1 1 d . . . . .
 H46A H 0.265257 0.393568 0.740314 0.037 Uiso 1 1 calc R U . . .
 I1B I 0.23117(2) 0.93942(2) 1.01293(2) 0.03441(10) Uani 1 1 d . . . . .
 P2B P 0.12074(9) 0.76914(7) 1.07940(7) 0.0277(2) Uani 1 1 d . . . . .
 C3B C 0.1931(4) 0.8073(3) 1.0081(3) 0.0342(10) Uani 1 1 d . . . . .
 C4B C 0.2290(4) 0.7457(3) 0.9454(4) 0.0395(12) Uani 1 1 d . . . . .
 O5B O 0.2177(3) 0.6684(2) 0.9447(2) 0.0402(8) Uani 1 1 d . . . . .
 O6B O 0.2751(4) 0.7802(3) 0.8872(3) 0.0577(12) Uani 1 1 d . . . . .
 C7B C 0.3131(7) 0.7204(4) 0.8234(5) 0.077(3) Uani 1 1 d . . . . .
 H7BA H 0.254492 0.676315 0.781306 0.115 Uiso 1 1 calc R U . . .
 H7BB H 0.350233 0.689098 0.851135 0.115 Uiso 1 1 calc R U . . .
 H7BC H 0.360239 0.755392 0.794537 0.115 Uiso 1 1 calc R U . . .
 C11B C 0.3810(4) 0.9795(3) 1.0834(3) 0.0298(9) Uani 1 1 d . . . . .
 C12B C 0.4475(5) 0.9305(4) 1.0547(4) 0.0442(13) Uani 1 1 d . . . . .
 H12B H 0.426240 0.881158 1.003330 0.053 Uiso 1 1 calc R U . . .
 C13B C 0.5455(5) 0.9541(4) 1.1017(4) 0.0455(13) Uani 1 1 d . . . . .
 H13B H 0.590416 0.919291 1.083309 0.055 Uiso 1 1 calc R U . . .
 C14B C 0.5791(4) 1.0281(4) 1.1754(4) 0.0403(12) Uani 1 1 d . . . . .
 C15B C 0.5115(4) 1.0760(4) 1.2021(3) 0.0412(12) Uani 1 1 d . . . . .
 H15B H 0.533426 1.126355 1.252604 0.049 Uiso 1 1 calc R U . . .
 C16B C 0.4119(4) 1.0527(3) 1.1572(3) 0.0401(12) Uani 1 1 d . . . . .
 H16B H 0.366178 1.086236 1.176865 0.048 Uiso 1 1 calc R U . . .
 C17B C 0.6882(5) 1.0566(5) 1.2243(4) 0.0537(15) Uani 1 1 d . . . . .
 H17G H 0.704410 1.117717 1.264041 0.081 Uiso 1 1 calc R U . . .
 H17H H 0.737639 1.055331 1.183990 0.081 Uiso 1 1 calc R U . . .
 H17I H 0.692934 1.015211 1.256534 0.081 Uiso 1 1 calc R U . . .
 C21B C 0.1944(4) 0.7464(3) 1.1613(3) 0.0347(10) Uani 1 1 d . . . . .
 C22B C 0.1567(4) 0.7402(4) 1.2361(4) 0.0447(12) Uani 1 1 d . . . . .
 H22B H 0.090223 0.746675 1.243922 0.054 Uiso 1 1 calc R U . . .
 C23B C 0.2155(4) 0.7247(4) 1.2995(4) 0.0521(15) Uani 1 1 d . . . . .
 H23B H 0.189178 0.720672 1.350469 0.063 Uiso 1 1 calc R U . . .
 C24B C 0.3118(5) 0.7153(4) 1.2885(4) 0.0520(15) Uani 1 1 d . . . . .
 H24B H 0.351672 0.704430 1.331879 0.062 Uiso 1 1 calc R U . . .
 C25B C 0.3508(4) 0.7214(4) 1.2145(4) 0.0492(13) Uani 1 1 d . . . . .
 H25B H 0.417167 0.714594 1.207029 0.059 Uiso 1 1 calc R U . . .
 C26B C 0.2925(4) 0.7378(3) 1.1509(4) 0.0405(11) Uani 1 1 d . . . . .
 H26B H 0.319699 0.742986 1.100536 0.049 Uiso 1 1 calc R U . . .
 C31B C 0.0159(4) 0.6705(3) 1.0212(3) 0.0294(9) Uani 1 1 d . . . . .
 C32B C -0.0307(4) 0.6058(3) 1.0582(3) 0.0307(9) Uani 1 1 d . . . . .
 H32B H -0.006377 0.613154 1.115955 0.037 Uiso 1 1 calc R U . . .
 C33B C -0.1126(4) 0.5305(3) 1.0114(3) 0.0354(11) Uani 1 1 d . . . . .
 H33B H -0.143977 0.486640 1.037014 0.042 Uiso 1 1 calc R U . . .
 C34B C -0.1480(4) 0.5201(3) 0.9273(3) 0.0368(11) Uani 1 1 d . . . . .
 H34B H -0.203518 0.468591 0.894948 0.044 Uiso 1 1 calc R U . . .
 C35B C -0.1027(4) 0.5846(3) 0.8898(3) 0.0359(10) Uani 1 1 d . . . . .
 H35B H -0.127351 0.576958 0.831972 0.043 Uiso 1 1 calc R U . . .
 C36B C -0.0218(4) 0.6599(3) 0.9365(3) 0.0340(10) Uani 1 1 d . . . . .
 H36B H 0.008182 0.704328 0.911009 0.041 Uiso 1 1 calc R U . . .
 C41B C 0.0655(4) 0.8538(3) 1.1350(3) 0.0311(10) Uani 1 1 d . . . . .
 C42B C -0.0328(4) 0.8529(3) 1.1028(3) 0.0372(11) Uani 1 1 d . . . . .
 H42B H -0.071777 0.806148 1.052981 0.045 Uiso 1 1 calc R U . . .
 C43B C -0.0742(5) 0.9207(4) 1.1436(4) 0.0520(14) Uani 1 1 d . . . . .
 H43B H -0.141521 0.919512 1.121966 0.062 Uiso 1 1 calc R U . . .
 C44B C -0.0175(6) 0.9883(4) 1.2144(4) 0.0530(15) Uani 1 1 d . . . . .
 H44B H -0.045241 1.034855 1.241377 0.064 Uiso 1 1 calc R U . . .
 C45B C 0.0796(6) 0.9901(3) 1.2474(3) 0.0536(17) Uani 1 1 d . . . . .
 H45B H 0.117863 1.037190 1.297364 0.064 Uiso 1 1 calc R U . . .
 C46B C 0.1215(5) 0.9229(3) 1.2076(3) 0.0462(13) Uani 1 1 d . . . . .
 H46B H 0.188659 0.924466 1.230113 0.055 Uiso 1 1 calc R U . . .
 S1C S 0.2493(4) 0.6728(3) 0.5187(3) 0.0441(9) Uani 0.608(7) 1 d D U P A 1
 O2C O 0.2625(6) 0.6274(4) 0.5806(5) 0.0519(19) Uani 0.608(7) 1 d D U P A 1
 O3C O 0.2504(5) 0.6183(5) 0.4320(4) 0.0551(19) Uani 0.608(7) 1 d D U P A 1
 O4C O 0.1628(11) 0.7095(13) 0.5223(12) 0.056(3) Uani 0.608(7) 1 d D U P A 1
 C11C C 0.3630(4) 0.7717(4) 0.5504(4) 0.0415(12) Uani 1 1 d D . . . .
 C12C C 0.4599(5) 0.7639(4) 0.5718(4) 0.0498(14) Uani 1 1 d . . . . .
 H12C H 0.466713 0.707692 0.573026 0.060 Uiso 1 1 calc R U . . .
 C13C C 0.5468(4) 0.8386(5) 0.5915(4) 0.0569(17) Uani 1 1 d . . . . .
 H13C H 0.612992 0.832582 0.605806 0.068 Uiso 1 1 calc R U . . .
 C14C C 0.5397(5) 0.9216(5) 0.5909(4) 0.0554(16) Uani 1 1 d . . . . .
 C15C C 0.4430(5) 0.9280(4) 0.5668(4) 0.0530(14) Uani 1 1 d . . . . .
 H15C H 0.436899 0.984049 0.564186 0.064 Uiso 1 1 calc R U . . .
 C16C C 0.3546(4) 0.8541(4) 0.5462(4) 0.0468(13) Uani 1 1 d . . . . .
 H16C H 0.288930 0.859653 0.529370 0.056 Uiso 1 1 calc R U . . .
 C17C C 0.6337(6) 1.0040(6) 0.6189(5) 0.088(3) Uani 1 1 d . . . . .
 H17D H 0.617864 1.052192 0.600971 0.132 Uiso 1 1 calc R U . . .
 H17E H 0.691791 0.989499 0.592587 0.132 Uiso 1 1 calc R U . . .
 H17F H 0.652346 1.023834 0.681305 0.132 Uiso 1 1 calc R U . . .
 S1D S 0.29729(10) 1.20706(7) 1.06240(7) 0.0330(2) Uani 1 1 d . . . . .
 O2D O 0.2834(3) 1.1173(2) 1.0047(2) 0.0428(9) Uani 1 1 d . . . . .
 O3D O 0.2003(3) 1.2231(2) 1.0804(2) 0.0399(8) Uani 1 1 d . . . . .
 O4D O 0.3734(3) 1.2293(2) 1.1385(2) 0.0434(8) Uani 1 1 d . . . . .
 C11D C 0.3535(4) 1.2822(3) 1.0066(3) 0.0318(10) Uani 1 1 d . . . . .
 C12D C 0.4565(4) 1.2951(4) 0.9961(4) 0.0444(12) Uani 1 1 d . . . . .
 H12D H 0.496306 1.264805 1.019386 0.053 Uiso 1 1 calc R U . . .
 C13D C 0.5013(5) 1.3524(4) 0.9512(4) 0.0472(13) Uani 1 1 d . . . . .
 H13D H 0.571895 1.361393 0.944322 0.057 Uiso 1 1 calc R U . . .
 C14D C 0.4433(4) 1.3972(3) 0.9159(3) 0.0411(12) Uani 1 1 d . . . . .
 C15D C 0.3422(4) 1.3848(3) 0.9291(3) 0.0365(11) Uani 1 1 d . . . . .
 H15D H 0.302096 1.415348 0.906529 0.044 Uiso 1 1 calc R U . . .
 C16D C 0.2971(4) 1.3282(3) 0.9751(3) 0.0312(9) Uani 1 1 d . . . . .
 H16D H 0.227570 1.321479 0.984447 0.037 Uiso 1 1 calc R U . . .
 C17D C 0.4912(5) 1.4560(4) 0.8637(4) 0.0566(16) Uani 1 1 d . . . . .
 H17J H 0.566063 1.481470 0.883828 0.085 Uiso 1 1 calc R U . . .
 H17K H 0.460083 1.504816 0.870180 0.085 Uiso 1 1 calc R U . . .
 H17L H 0.478451 1.419829 0.803311 0.085 Uiso 1 1 calc R U . . .
 O1W O 0.0085(4) 0.4067(5) 0.4495(5) 0.103(2) Uani 1 1 d . U . . .
 O2W O 0.0041(6) 0.0933(6) 0.0647(5) 0.086(3) Uani 0.814(11) 1 d . U P B 1
 O2X O 0.2445(10) 0.6890(10) 0.6377(7) 0.070(4) Uani 0.392(7) 1 d D U P A 2
 S1 S 0.2553(6) 0.6882(5) 0.5515(5) 0.0441(9) Uani 0.392(7) 1 d D U P A 2
 O3X O 0.2789(10) 0.6067(7) 0.5018(9) 0.068(4) Uani 0.392(7) 1 d D U P A 2
 O4X O 0.1665(17) 0.700(2) 0.506(2) 0.056(3) Uani 0.392(7) 1 d D U P A 2
 O3W O 0.0436(14) 0.6719(13) 0.7033(12) 0.100 Uiso 0.374(12) 1 d . U . C -1
 O4W O -0.0532(17) 0.2493(15) 0.2610(14) 0.100 Uiso 0.318(12) 1 d . U . D -1
 O2WX O -0.027(3) 0.159(3) 0.126(3) 0.100 Uiso 0.186(11) 1 d . U P B 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 I1A C3A 2.037(4) . ?
 I1A C11A 2.109(5) . ?
 I1A O2C 2.831(6) . ?
 I1A O3X 2.751(11) . ?
 P2A C3A 1.724(4) . ?
 P2A C21A 1.809(5) . ?
 P2A C31A 1.804(4) . ?
 P2A C41A 1.794(4) . ?
 C3A C4A 1.444(6) . ?
 C4A O5A 1.229(6) . ?
 C4A O6A 1.352(6) . ?
 O6A C7A 1.445(6) . ?
 C7A H7AA 0.9800 . ?
 C7A H7AB 0.9800 . ?
 C7A H7AC 0.9800 . ?
 C11A C12A 1.388(7) . ?
 C11A C16A 1.380(7) . ?
 C12A H12A 0.9500 . ?
 C12A C13A 1.374(8) . ?
 C13A H13A 0.9500 . ?
 C13A C14A 1.400(8) . ?
 C14A C15A 1.381(8) . ?
 C14A C17A 1.510(8) . ?
 C15A H15A 0.9500 . ?
 C15A C16A 1.407(9) . ?
 C16A H16A 0.9500 . ?
 C17A H17A 0.9800 . ?
 C17A H17B 0.9800 . ?
 C17A H17C 0.9800 . ?
 C21A C22A 1.404(6) . ?
 C21A C26A 1.393(6) . ?
 C22A H22A 0.9500 . ?
 C22A C23A 1.395(7) . ?
 C23A H23A 0.9500 . ?
 C23A C24A 1.382(8) . ?
 C24A H24A 0.9500 . ?
 C24A C25A 1.379(8) . ?
 C25A H25A 0.9500 . ?
 C25A C26A 1.400(7) . ?
 C26A H26A 0.9500 . ?
 C31A C32A 1.391(6) . ?
 C31A C36A 1.396(6) . ?
 C32A H32A 0.9500 . ?
 C32A C33A 1.392(7) . ?
 C33A H33A 0.9500 . ?
 C33A C34A 1.376(8) . ?
 C34A H34A 0.9500 . ?
 C34A C35A 1.387(8) . ?
 C35A H35A 0.9500 . ?
 C35A C36A 1.393(7) . ?
 C36A H36A 0.9500 . ?
 C41A C42A 1.390(7) . ?
 C41A C46A 1.396(6) . ?
 C42A H42A 0.9500 . ?
 C42A C43A 1.392(7) . ?
 C43A H43A 0.9500 . ?
 C43A C44A 1.385(8) . ?
 C44A H44A 0.9500 . ?
 C44A C45A 1.389(8) . ?
 C45A H45A 0.9500 . ?
 C45A C46A 1.381(6) . ?
 C46A H46A 0.9500 . ?
 I1B C3B 2.047(5) . ?
 I1B C11B 2.103(5) . ?
 I1B O2D 2.831(4) . ?
 P2B C3B 1.729(5) . ?
 P2B C21B 1.801(5) . ?
 P2B C31B 1.795(5) . ?
 P2B C41B 1.802(5) . ?
 C3B C4B 1.437(7) . ?
 C4B O5B 1.222(6) . ?
 C4B O6B 1.354(7) . ?
 O6B C7B 1.448(7) . ?
 C7B H7BA 0.9800 . ?
 C7B H7BB 0.9800 . ?
 C7B H7BC 0.9800 . ?
 C11B C12B 1.385(7) . ?
 C11B C16B 1.384(7) . ?
 C12B H12B 0.9500 . ?
 C12B C13B 1.388(9) . ?
 C13B H13B 0.9500 . ?
 C13B C14B 1.391(8) . ?
 C14B C15B 1.377(8) . ?
 C14B C17B 1.518(8) . ?
 C15B H15B 0.9500 . ?
 C15B C16B 1.392(8) . ?
 C16B H16B 0.9500 . ?
 C17B H17G 0.9800 . ?
 C17B H17H 0.9800 . ?
 C17B H17I 0.9800 . ?
 C21B C22B 1.390(7) . ?
 C21B C26B 1.395(7) . ?
 C22B H22B 0.9500 . ?
 C22B C23B 1.390(8) . ?
 C23B H23B 0.9500 . ?
 C23B C24B 1.376(9) . ?
 C24B H24B 0.9500 . ?
 C24B C25B 1.386(9) . ?
 C25B H25B 0.9500 . ?
 C25B C26B 1.395(8) . ?
 C26B H26B 0.9500 . ?
 C31B C32B 1.392(7) . ?
 C31B C36B 1.399(7) . ?
 C32B H32B 0.9500 . ?
 C32B C33B 1.393(6) . ?
 C33B H33B 0.9500 . ?
 C33B C34B 1.383(8) . ?
 C34B H34B 0.9500 . ?
 C34B C35B 1.391(8) . ?
 C35B H35B 0.9500 . ?
 C35B C36B 1.386(7) . ?
 C36B H36B 0.9500 . ?
 C41B C42B 1.395(7) . ?
 C41B C46B 1.388(6) . ?
 C42B H42B 0.9500 . ?
 C42B C43B 1.399(7) . ?
 C43B H43B 0.9500 . ?
 C43B C44B 1.363(9) . ?
 C44B H44B 0.9500 . ?
 C44B C45B 1.378(10) . ?
 C45B H45B 0.9500 . ?
 C45B C46B 1.393(8) . ?
 C46B H46B 0.9500 . ?
 S1C O2C 1.446(7) . ?
 S1C O3C 1.460(8) . ?
 S1C O4C 1.452(10) . ?
 S1C C11C 1.819(7) . ?
 C11C C12C 1.385(7) . ?
 C11C C16C 1.396(8) . ?
 C11C S1 1.710(9) . ?
 C12C H12C 0.9500 . ?
 C12C C13C 1.386(9) . ?
 C13C H13C 0.9500 . ?
 C13C C14C 1.381(10) . ?
 C14C C15C 1.384(9) . ?
 C14C C17C 1.510(9) . ?
 C15C H15C 0.9500 . ?
 C15C C16C 1.389(8) . ?
 C16C H16C 0.9500 . ?
 C17C H17D 0.9800 . ?
 C17C H17E 0.9800 . ?
 C17C H17F 0.9800 . ?
 S1D O2D 1.456(4) . ?
 S1D O3D 1.446(4) . ?
 S1D O4D 1.460(4) . ?
 S1D C11D 1.777(5) . ?
 C11D C12D 1.388(7) . ?
 C11D C16D 1.374(7) . ?
 C12D H12D 0.9500 . ?
 C12D C13D 1.392(8) . ?
 C13D H13D 0.9500 . ?
 C13D C14D 1.403(8) . ?
 C14D C15D 1.376(8) . ?
 C14D C17D 1.514(7) . ?
 C15D H15D 0.9500 . ?
 C15D C16D 1.398(7) . ?
 C16D H16D 0.9500 . ?
 C17D H17J 0.9800 . ?
 C17D H17K 0.9800 . ?
 C17D H17L 0.9800 . ?
 O2X S1 1.438(11) . ?
 S1 O3X 1.479(12) . ?
 S1 O4X 1.460(14) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C3A I1A C11A 96.54(18) . . ?
 C3A I1A O2C 168.01(19) . . ?
 C3A I1A O3X 165.0(3) . . ?
 C11A I1A O2C 80.60(19) . . ?
 C11A I1A O3X 85.2(3) . . ?
 C3A P2A C21A 113.8(2) . . ?
 C3A P2A C31A 111.1(2) . . ?
 C3A P2A C41A 106.7(2) . . ?
 C31A P2A C21A 109.4(2) . . ?
 C41A P2A C21A 106.9(2) . . ?
 C41A P2A C31A 108.7(2) . . ?
 P2A C3A I1A 121.5(2) . . ?
 C4A C3A I1A 120.2(3) . . ?
 C4A C3A P2A 118.2(3) . . ?
 O5A C4A C3A 122.9(4) . . ?
 O5A C4A O6A 123.1(4) . . ?
 O6A C4A C3A 114.0(4) . . ?
 C4A O6A C7A 116.5(4) . . ?
 O6A C7A H7AA 109.5 . . ?
 O6A C7A H7AB 109.5 . . ?
 O6A C7A H7AC 109.5 . . ?
 H7AA C7A H7AB 109.5 . . ?
 H7AA C7A H7AC 109.5 . . ?
 H7AB C7A H7AC 109.5 . . ?
 C12A C11A I1A 118.1(3) . . ?
 C16A C11A I1A 119.4(4) . . ?
 C16A C11A C12A 122.4(5) . . ?
 C11A C12A H12A 120.6 . . ?
 C13A C12A C11A 118.9(5) . . ?
 C13A C12A H12A 120.6 . . ?
 C12A C13A H13A 119.5 . . ?
 C12A C13A C14A 121.0(5) . . ?
 C14A C13A H13A 119.5 . . ?
 C13A C14A C17A 119.7(5) . . ?
 C15A C14A C13A 118.7(5) . . ?
 C15A C14A C17A 121.6(5) . . ?
 C14A C15A H15A 119.2 . . ?
 C14A C15A C16A 121.6(5) . . ?
 C16A C15A H15A 119.2 . . ?
 C11A C16A C15A 117.4(5) . . ?
 C11A C16A H16A 121.3 . . ?
 C15A C16A H16A 121.3 . . ?
 C14A C17A H17A 109.5 . . ?
 C14A C17A H17B 109.5 . . ?
 C14A C17A H17C 109.5 . . ?
 H17A C17A H17B 109.5 . . ?
 H17A C17A H17C 109.5 . . ?
 H17B C17A H17C 109.5 . . ?
 C22A C21A P2A 120.9(4) . . ?
 C26A C21A P2A 119.7(3) . . ?
 C26A C21A C22A 119.4(4) . . ?
 C21A C22A H22A 120.0 . . ?
 C23A C22A C21A 120.0(5) . . ?
 C23A C22A H22A 120.0 . . ?
 C22A C23A H23A 120.0 . . ?
 C24A C23A C22A 120.0(5) . . ?
 C24A C23A H23A 120.0 . . ?
 C23A C24A H24A 119.8 . . ?
 C25A C24A C23A 120.5(5) . . ?
 C25A C24A H24A 119.8 . . ?
 C24A C25A H25A 119.9 . . ?
 C24A C25A C26A 120.2(5) . . ?
 C26A C25A H25A 119.9 . . ?
 C21A C26A C25A 119.9(5) . . ?
 C21A C26A H26A 120.1 . . ?
 C25A C26A H26A 120.1 . . ?
 C32A C31A P2A 121.8(4) . . ?
 C32A C31A C36A 120.2(4) . . ?
 C36A C31A P2A 118.0(3) . . ?
 C31A C32A H32A 120.2 . . ?
 C31A C32A C33A 119.6(5) . . ?
 C33A C32A H32A 120.2 . . ?
 C32A C33A H33A 119.8 . . ?
 C34A C33A C32A 120.4(5) . . ?
 C34A C33A H33A 119.8 . . ?
 C33A C34A H34A 120.0 . . ?
 C33A C34A C35A 120.0(5) . . ?
 C35A C34A H34A 120.0 . . ?
 C34A C35A H35A 119.7 . . ?
 C34A C35A C36A 120.5(5) . . ?
 C36A C35A H35A 119.7 . . ?
 C31A C36A H36A 120.4 . . ?
 C35A C36A C31A 119.2(5) . . ?
 C35A C36A H36A 120.4 . . ?
 C42A C41A P2A 118.6(3) . . ?
 C42A C41A C46A 120.2(4) . . ?
 C46A C41A P2A 120.5(4) . . ?
 C41A C42A H42A 120.1 . . ?
 C41A C42A C43A 119.8(5) . . ?
 C43A C42A H42A 120.1 . . ?
 C42A C43A H43A 120.1 . . ?
 C44A C43A C42A 119.8(5) . . ?
 C44A C43A H43A 120.1 . . ?
 C43A C44A H44A 119.9 . . ?
 C43A C44A C45A 120.2(4) . . ?
 C45A C44A H44A 119.9 . . ?
 C44A C45A H45A 119.8 . . ?
 C46A C45A C44A 120.4(5) . . ?
 C46A C45A H45A 119.8 . . ?
 C41A C46A H46A 120.2 . . ?
 C45A C46A C41A 119.5(5) . . ?
 C45A C46A H46A 120.2 . . ?
 C3B I1B C11B 96.7(2) . . ?
 C3B I1B O2D 175.23(16) . . ?
 C11B I1B O2D 85.22(15) . . ?
 C3B P2B C21B 114.2(3) . . ?
 C3B P2B C31B 109.1(2) . . ?
 C3B P2B C41B 109.5(2) . . ?
 C21B P2B C41B 105.8(2) . . ?
 C31B P2B C21B 110.2(2) . . ?
 C31B P2B C41B 107.8(2) . . ?
 P2B C3B I1B 121.1(2) . . ?
 C4B C3B I1B 119.4(3) . . ?
 C4B C3B P2B 119.6(4) . . ?
 O5B C4B C3B 122.4(5) . . ?
 O5B C4B O6B 123.1(5) . . ?
 O6B C4B C3B 114.5(4) . . ?
 C4B O6B C7B 116.1(4) . . ?
 O6B C7B H7BA 109.5 . . ?
 O6B C7B H7BB 109.5 . . ?
 O6B C7B H7BC 109.5 . . ?
 H7BA C7B H7BB 109.5 . . ?
 H7BA C7B H7BC 109.5 . . ?
 H7BB C7B H7BC 109.5 . . ?
 C12B C11B I1B 118.4(4) . . ?
 C16B C11B I1B 120.8(4) . . ?
 C16B C11B C12B 120.8(5) . . ?
 C11B C12B H12B 120.4 . . ?
 C11B C12B C13B 119.3(5) . . ?
 C13B C12B H12B 120.4 . . ?
 C12B C13B H13B 119.5 . . ?
 C12B C13B C14B 121.0(5) . . ?
 C14B C13B H13B 119.5 . . ?
 C13B C14B C17B 120.9(5) . . ?
 C15B C14B C13B 118.4(5) . . ?
 C15B C14B C17B 120.7(5) . . ?
 C14B C15B H15B 119.1 . . ?
 C14B C15B C16B 121.9(5) . . ?
 C16B C15B H15B 119.1 . . ?
 C11B C16B C15B 118.6(5) . . ?
 C11B C16B H16B 120.7 . . ?
 C15B C16B H16B 120.7 . . ?
 C14B C17B H17G 109.5 . . ?
 C14B C17B H17H 109.5 . . ?
 C14B C17B H17I 109.5 . . ?
 H17G C17B H17H 109.5 . . ?
 H17G C17B H17I 109.5 . . ?
 H17H C17B H17I 109.5 . . ?
 C22B C21B P2B 121.2(4) . . ?
 C22B C21B C26B 119.2(5) . . ?
 C26B C21B P2B 119.6(4) . . ?
 C21B C22B H22B 119.7 . . ?
 C21B C22B C23B 120.5(5) . . ?
 C23B C22B H22B 119.7 . . ?
 C22B C23B H23B 120.0 . . ?
 C24B C23B C22B 120.0(6) . . ?
 C24B C23B H23B 120.0 . . ?
 C23B C24B H24B 119.9 . . ?
 C23B C24B C25B 120.3(6) . . ?
 C25B C24B H24B 119.9 . . ?
 C24B C25B H25B 120.0 . . ?
 C24B C25B C26B 120.0(6) . . ?
 C26B C25B H25B 120.0 . . ?
 C21B C26B C25B 120.0(5) . . ?
 C21B C26B H26B 120.0 . . ?
 C25B C26B H26B 120.0 . . ?
 C32B C31B P2B 122.2(4) . . ?
 C32B C31B C36B 119.2(4) . . ?
 C36B C31B P2B 118.6(4) . . ?
 C31B C32B H32B 119.6 . . ?
 C31B C32B C33B 120.7(5) . . ?
 C33B C32B H32B 119.6 . . ?
 C32B C33B H33B 120.2 . . ?
 C34B C33B C32B 119.5(5) . . ?
 C34B C33B H33B 120.2 . . ?
 C33B C34B H34B 119.8 . . ?
 C33B C34B C35B 120.3(4) . . ?
 C35B C34B H34B 119.8 . . ?
 C34B C35B H35B 119.9 . . ?
 C36B C35B C34B 120.2(5) . . ?
 C36B C35B H35B 119.9 . . ?
 C31B C36B H36B 120.0 . . ?
 C35B C36B C31B 120.0(5) . . ?
 C35B C36B H36B 120.0 . . ?
 C42B C41B P2B 120.0(3) . . ?
 C46B C41B P2B 120.9(4) . . ?
 C46B C41B C42B 119.0(5) . . ?
 C41B C42B H42B 119.9 . . ?
 C41B C42B C43B 120.3(5) . . ?
 C43B C42B H42B 119.9 . . ?
 C42B C43B H43B 120.1 . . ?
 C44B C43B C42B 119.7(6) . . ?
 C44B C43B H43B 120.1 . . ?
 C43B C44B H44B 119.6 . . ?
 C43B C44B C45B 120.9(5) . . ?
 C45B C44B H44B 119.6 . . ?
 C44B C45B H45B 120.0 . . ?
 C44B C45B C46B 119.9(5) . . ?
 C46B C45B H45B 120.0 . . ?
 C41B C46B C45B 120.2(6) . . ?
 C41B C46B H46B 119.9 . . ?
 C45B C46B H46B 119.9 . . ?
 O2C S1C O3C 111.8(5) . . ?
 O2C S1C O4C 116.2(9) . . ?
 O2C S1C C11C 103.7(4) . . ?
 O3C S1C C11C 108.7(4) . . ?
 O4C S1C O3C 111.7(8) . . ?
 O4C S1C C11C 103.9(9) . . ?
 S1C O2C I1A 119.0(4) . . ?
 C12C C11C S1C 120.0(5) . . ?
 C12C C11C C16C 119.4(5) . . ?
 C12C C11C S1 118.8(5) . . ?
 C16C C11C S1C 120.3(4) . . ?
 C16C C11C S1 120.4(5) . . ?
 C11C C12C H12C 120.1 . . ?
 C11C C12C C13C 119.7(6) . . ?
 C13C C12C H12C 120.1 . . ?
 C12C C13C H13C 119.1 . . ?
 C14C C13C C12C 121.7(6) . . ?
 C14C C13C H13C 119.1 . . ?
 C13C C14C C15C 118.1(6) . . ?
 C13C C14C C17C 121.3(7) . . ?
 C15C C14C C17C 120.5(7) . . ?
 C14C C15C H15C 119.3 . . ?
 C14C C15C C16C 121.3(6) . . ?
 C16C C15C H15C 119.3 . . ?
 C11C C16C H16C 120.2 . . ?
 C15C C16C C11C 119.6(5) . . ?
 C15C C16C H16C 120.2 . . ?
 C14C C17C H17D 109.5 . . ?
 C14C C17C H17E 109.5 . . ?
 C14C C17C H17F 109.5 . . ?
 H17D C17C H17E 109.5 . . ?
 H17D C17C H17F 109.5 . . ?
 H17E C17C H17F 109.5 . . ?
 O2D S1D O4D 111.8(2) . . ?
 O2D S1D C11D 105.7(2) . . ?
 O3D S1D O2D 112.9(2) . . ?
 O3D S1D O4D 114.0(2) . . ?
 O3D S1D C11D 106.3(2) . . ?
 O4D S1D C11D 105.3(2) . . ?
 S1D O2D I1B 137.5(2) . . ?
 C12D C11D S1D 119.0(4) . . ?
 C16D C11D S1D 121.0(4) . . ?
 C16D C11D C12D 120.0(5) . . ?
 C11D C12D H12D 120.1 . . ?
 C11D C12D C13D 119.8(5) . . ?
 C13D C12D H12D 120.1 . . ?
 C12D C13D H13D 119.6 . . ?
 C12D C13D C14D 120.7(5) . . ?
 C14D C13D H13D 119.6 . . ?
 C13D C14D C17D 120.3(5) . . ?
 C15D C14D C13D 118.2(5) . . ?
 C15D C14D C17D 121.5(5) . . ?
 C14D C15D H15D 119.3 . . ?
 C14D C15D C16D 121.4(5) . . ?
 C16D C15D H15D 119.3 . . ?
 C11D C16D C15D 119.9(5) . . ?
 C11D C16D H16D 120.0 . . ?
 C15D C16D H16D 120.0 . . ?
 C14D C17D H17J 109.5 . . ?
 C14D C17D H17K 109.5 . . ?
 C14D C17D H17L 109.5 . . ?
 H17J C17D H17K 109.5 . . ?
 H17J C17D H17L 109.5 . . ?
 H17K C17D H17L 109.5 . . ?
 O2X S1 C11C 110.7(7) . . ?
 O2X S1 O3X 111.9(9) . . ?
 O2X S1 O4X 113.6(14) . . ?
 O3X S1 C11C 101.8(7) . . ?
 O4X S1 C11C 107.6(14) . . ?
 O4X S1 O3X 110.5(14) . . ?
 S1 O3X I1A 128.7(8) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 I1A C3A C4A O5A 177.7(4) . . . . ?
 I1A C3A C4A O6A -3.8(6) . . . . ?
 I1A C11A C12A C13A -174.4(4) . . . . ?
 I1A C11A C16A C15A 175.0(4) . . . . ?
 P2A C3A C4A O5A -6.6(7) . . . . ?
 P2A C3A C4A O6A 171.9(4) . . . . ?
 P2A C21A C22A C23A 179.8(4) . . . . ?
 P2A C21A C26A C25A -179.2(3) . . . . ?
 P2A C31A C32A C33A 179.8(4) . . . . ?
 P2A C31A C36A C35A 179.6(4) . . . . ?
 P2A C41A C42A C43A -170.5(4) . . . . ?
 P2A C41A C46A C45A 170.6(4) . . . . ?
 C3A P2A C21A C22A 162.8(3) . . . . ?
 C3A P2A C21A C26A -16.6(4) . . . . ?
 C3A P2A C31A C32A 163.1(4) . . . . ?
 C3A P2A C31A C36A -17.7(4) . . . . ?
 C3A P2A C41A C42A 83.6(4) . . . . ?
 C3A P2A C41A C46A -87.2(4) . . . . ?
 C3A C4A O6A C7A -175.4(6) . . . . ?
 O5A C4A O6A C7A 3.1(8) . . . . ?
 C11A C12A C13A C14A -1.2(8) . . . . ?
 C12A C11A C16A C15A -1.7(8) . . . . ?
 C12A C13A C14A C15A -0.6(8) . . . . ?
 C12A C13A C14A C17A 179.3(5) . . . . ?
 C13A C14A C15A C16A 1.2(8) . . . . ?
 C14A C15A C16A C11A -0.2(8) . . . . ?
 C16A C11A C12A C13A 2.4(8) . . . . ?
 C17A C14A C15A C16A -178.6(5) . . . . ?
 C21A P2A C3A I1A -112.3(3) . . . . ?
 C21A P2A C3A C4A 72.0(4) . . . . ?
 C21A P2A C31A C32A 36.6(4) . . . . ?
 C21A P2A C31A C36A -144.1(4) . . . . ?
 C21A P2A C41A C42A -154.2(4) . . . . ?
 C21A P2A C41A C46A 34.9(4) . . . . ?
 C21A C22A C23A C24A -0.7(7) . . . . ?
 C22A C21A C26A C25A 1.4(6) . . . . ?
 C22A C23A C24A C25A 1.7(8) . . . . ?
 C23A C24A C25A C26A -1.1(8) . . . . ?
 C24A C25A C26A C21A -0.5(7) . . . . ?
 C26A C21A C22A C23A -0.9(7) . . . . ?
 C31A P2A C3A I1A 123.7(3) . . . . ?
 C31A P2A C3A C4A -52.0(4) . . . . ?
 C31A P2A C21A C22A -72.3(4) . . . . ?
 C31A P2A C21A C26A 108.3(4) . . . . ?
 C31A P2A C41A C42A -36.2(4) . . . . ?
 C31A P2A C41A C46A 152.9(4) . . . . ?
 C31A C32A C33A C34A 0.4(7) . . . . ?
 C32A C31A C36A C35A -1.2(7) . . . . ?
 C32A C33A C34A C35A -0.8(8) . . . . ?
 C33A C34A C35A C36A 0.2(8) . . . . ?
 C34A C35A C36A C31A 0.8(7) . . . . ?
 C36A C31A C32A C33A 0.5(7) . . . . ?
 C41A P2A C3A I1A 5.3(3) . . . . ?
 C41A P2A C3A C4A -170.3(4) . . . . ?
 C41A P2A C21A C22A 45.2(4) . . . . ?
 C41A P2A C21A C26A -134.1(3) . . . . ?
 C41A P2A C31A C32A -79.8(4) . . . . ?
 C41A P2A C31A C36A 99.4(4) . . . . ?
 C41A C42A C43A C44A 0.0(8) . . . . ?
 C42A C41A C46A C45A -0.1(7) . . . . ?
 C42A C43A C44A C45A -0.6(9) . . . . ?
 C43A C44A C45A C46A 0.9(8) . . . . ?
 C44A C45A C46A C41A -0.5(7) . . . . ?
 C46A C41A C42A C43A 0.4(7) . . . . ?
 I1B C3B C4B O5B 172.7(4) . . . . ?
 I1B C3B C4B O6B -8.1(7) . . . . ?
 I1B C11B C12B C13B -178.0(4) . . . . ?
 I1B C11B C16B C15B 179.3(4) . . . . ?
 P2B C3B C4B O5B -6.1(8) . . . . ?
 P2B C3B C4B O6B 173.2(4) . . . . ?
 P2B C21B C22B C23B -178.5(4) . . . . ?
 P2B C21B C26B C25B 179.1(4) . . . . ?
 P2B C31B C32B C33B 179.3(4) . . . . ?
 P2B C31B C36B C35B -179.9(4) . . . . ?
 P2B C41B C42B C43B -177.2(4) . . . . ?
 P2B C41B C46B C45B 177.0(4) . . . . ?
 C3B P2B C21B C22B 161.6(4) . . . . ?
 C3B P2B C21B C26B -16.2(5) . . . . ?
 C3B P2B C31B C32B 154.9(4) . . . . ?
 C3B P2B C31B C36B -26.9(5) . . . . ?
 C3B P2B C41B C42B 91.6(4) . . . . ?
 C3B P2B C41B C46B -85.2(5) . . . . ?
 C3B C4B O6B C7B 179.5(6) . . . . ?
 O5B C4B O6B C7B -1.2(10) . . . . ?
 C11B C12B C13B C14B -2.3(9) . . . . ?
 C12B C11B C16B C15B 0.0(8) . . . . ?
 C12B C13B C14B C15B 1.8(8) . . . . ?
 C12B C13B C14B C17B -176.9(5) . . . . ?
 C13B C14B C15B C16B -0.4(8) . . . . ?
 C14B C15B C16B C11B -0.5(8) . . . . ?
 C16B C11B C12B C13B 1.3(8) . . . . ?
 C17B C14B C15B C16B 178.3(5) . . . . ?
 C21B P2B C3B I1B -105.8(3) . . . . ?
 C21B P2B C3B C4B 72.9(5) . . . . ?
 C21B P2B C31B C32B 28.7(5) . . . . ?
 C21B P2B C31B C36B -153.0(4) . . . . ?
 C21B P2B C41B C42B -144.9(4) . . . . ?
 C21B P2B C41B C46B 38.3(5) . . . . ?
 C21B C22B C23B C24B -0.1(9) . . . . ?
 C22B C21B C26B C25B 1.2(8) . . . . ?
 C22B C23B C24B C25B 0.3(9) . . . . ?
 C23B C24B C25B C26B 0.3(9) . . . . ?
 C24B C25B C26B C21B -1.0(8) . . . . ?
 C26B C21B C22B C23B -0.7(8) . . . . ?
 C31B P2B C3B I1B 130.4(3) . . . . ?
 C31B P2B C3B C4B -50.9(5) . . . . ?
 C31B P2B C21B C22B -75.2(5) . . . . ?
 C31B P2B C21B C26B 106.9(4) . . . . ?
 C31B P2B C41B C42B -27.0(5) . . . . ?
 C31B P2B C41B C46B 156.2(4) . . . . ?
 C31B C32B C33B C34B -0.1(7) . . . . ?
 C32B C31B C36B C35B -1.7(7) . . . . ?
 C32B C33B C34B C35B -0.5(7) . . . . ?
 C33B C34B C35B C36B 0.0(8) . . . . ?
 C34B C35B C36B C31B 1.1(7) . . . . ?
 C36B C31B C32B C33B 1.1(7) . . . . ?
 C41B P2B C3B I1B 12.6(4) . . . . ?
 C41B P2B C3B C4B -168.6(4) . . . . ?
 C41B P2B C21B C22B 41.1(5) . . . . ?
 C41B P2B C21B C26B -136.7(4) . . . . ?
 C41B P2B C31B C32B -86.3(4) . . . . ?
 C41B P2B C31B C36B 91.9(4) . . . . ?
 C41B C42B C43B C44B 0.8(9) . . . . ?
 C42B C41B C46B C45B 0.2(8) . . . . ?
 C42B C43B C44B C45B -1.1(10) . . . . ?
 C43B C44B C45B C46B 1.0(9) . . . . ?
 C44B C45B C46B C41B -0.5(9) . . . . ?
 C46B C41B C42B C43B -0.3(8) . . . . ?
 S1C C11C C12C C13C 176.6(5) . . . . ?
 S1C C11C C16C C15C -177.0(5) . . . . ?
 O2C S1C C11C C12C 44.4(7) . . . . ?
 O2C S1C C11C C16C -141.2(6) . . . . ?
 O3C S1C O2C I1A -17.6(6) . . . . ?
 O3C S1C C11C C12C -74.7(6) . . . . ?
 O3C S1C C11C C16C 99.8(6) . . . . ?
 O4C S1C O2C I1A 112.1(10) . . . . ?
 O4C S1C C11C C12C 166.3(9) . . . . ?
 O4C S1C C11C C16C -19.2(10) . . . . ?
 C11C S1C O2C I1A -134.5(4) . . . . ?
 C11C C12C C13C C14C 0.4(9) . . . . ?
 C11C S1 O3X I1A 145.8(8) . . . . ?
 C12C C11C C16C C15C -2.5(9) . . . . ?
 C12C C11C S1 O2X 70.2(9) . . . . ?
 C12C C11C S1 O3X -48.9(9) . . . . ?
 C12C C11C S1 O4X -165.1(14) . . . . ?
 C12C C13C C14C C15C -2.4(9) . . . . ?
 C12C C13C C14C C17C 175.3(6) . . . . ?
 C13C C14C C15C C16C 2.0(9) . . . . ?
 C14C C15C C16C C11C 0.4(9) . . . . ?
 C16C C11C C12C C13C 2.1(9) . . . . ?
 C16C C11C S1 O2X -96.2(9) . . . . ?
 C16C C11C S1 O3X 144.6(8) . . . . ?
 C16C C11C S1 O4X 28.4(15) . . . . ?
 C17C C14C C15C C16C -175.8(6) . . . . ?
 S1D C11D C12D C13D 178.8(4) . . . . ?
 S1D C11D C16D C15D -178.0(4) . . . . ?
 O2D S1D C11D C12D -72.7(5) . . . . ?
 O2D S1D C11D C16D 108.1(4) . . . . ?
 O3D S1D O2D I1B -74.6(4) . . . . ?
 O3D S1D C11D C12D 167.0(4) . . . . ?
 O3D S1D C11D C16D -12.1(4) . . . . ?
 O4D S1D O2D I1B 55.6(4) . . . . ?
 O4D S1D C11D C12D 45.7(5) . . . . ?
 O4D S1D C11D C16D -133.4(4) . . . . ?
 C11D S1D O2D I1B 169.6(3) . . . . ?
 C11D C12D C13D C14D -0.4(9) . . . . ?
 C12D C11D C16D C15D 2.8(7) . . . . ?
 C12D C13D C14D C15D 1.8(8) . . . . ?
 C12D C13D C14D C17D -177.1(5) . . . . ?
 C13D C14D C15D C16D -1.0(8) . . . . ?
 C14D C15D C16D C11D -1.3(7) . . . . ?
 C16D C11D C12D C13D -2.0(8) . . . . ?
 C17D C14D C15D C16D 177.9(5) . . . . ?
 O2X S1 O3X I1A 27.6(13) . . . . ?
 S1 C11C C12C C13C -164.5(5) . . . . ?
 S1 C11C C16C C15C 163.9(6) . . . . ?
 O4X S1 O3X I1A -100.1(17) . . . . ?

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_olex2_exptl_crystal_mounting_method  'in fomblin film on a micromount'
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.722
_oxdiff_exptl_absorpt_empirical_full_min  0.553

data_1i
_nottingham_internal_coll_name     AGMODQ
_nottingham_internal_coll_number   19699
_nottingham_internal_coll_client   AG/MOD
_nottingham_internal_coll_type     custom
_nottingham_internal_coll_frame_method  '\w scans'
_nottingham_internal_coll_frame_time  '16.00, 4.00'
_nottingham_internal_coll_frame_width  1.00
_nottingham_internal_coll_user     pcxag13
_nottingham_internal_coll_date     08/03/2024
_nottingham_internal_coll_location  NOTTS
_nottingham_internal_coll_instrument  'GVA, PL13110002'
_nottingham_internal_NCS_number    ?
_nottingham_internal_process_date  12/03/2024
_nottingham_internal_process_user  pcxag13
_nottingham_internal_solution_date  06/06/2024
_nottingham_internal_solution_user  pczspa
_nottingham_internal_refinement_date  06/06/2024
_nottingham_internal_refinement_user  pczspa
_nottingham_internal_self_archive_date  ?
_nottingham_internal_self_validation_date  ?
_nottingham_internal_self_validation_user  ?
_nottingham_internal_validation_date  06/06/2024
_nottingham_internal_validation_user  pczspa
_nottingham_internal_archive_date  ?
_refine_special_details
;
 Diethylether solvent residue T is modelled with a fixed occupancy of 0.5. A sensible model for a second overlapping disorder model from the residual electron density around this residue could not be developed. The geometries of the two diethylether residues were restrained to be similar and symmetrical (SAME). Rigid bond and similarity were applied to the anisotropic displacement parameters of all atoms in both diethylether residues (RIGU, SIMU). The nisotropic displacement parameters of all atoms in residue T and ethyl carbon atoms C2S and C3S of residue S were restrained to have more isotropic character (ISOR).

 A residual electron density peak with height 2.29 e %A^-3 is observed 1.47 %A from triphenylphosphine carbon atom CXX. This peak cannot be accounted for as part of a chemically sensible disorder model. No missing symmetry or twin laws were detected by the Platon tools AddSymm and TwinRotMat. This residual electron density peak can likely be attributed to undiagnosed twinning.
;
_audit_creation_date               2024-06-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C34 H29 I N O7 P S, 0.75(C4 H10 O)'
_chemical_formula_sum              'C37 H36.50 I N O7.75 P S'
_chemical_formula_weight           809.10
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C34 H29 I N O7 P S'
_chemical_oxdiff_usercomment      
 'AGMODQ #19699 GVA-2146  AJG/MOD fomblin oil on micromount'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     15.5011(2)
_cell_length_b                     16.8577(3)
_cell_length_c                     17.4634(3)
_cell_angle_alpha                  113.219(2)
_cell_angle_beta                   101.8970(10)
_cell_angle_gamma                  105.5290(10)
_cell_volume                       3782.05(12)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      35383
_cell_measurement_temperature      120(2)
_cell_measurement_theta_max        72.4640
_cell_measurement_theta_min        4.2870
_shelx_estimated_absorpt_T_max     0.706
_shelx_estimated_absorpt_T_min     0.253
_exptl_absorpt_coefficient_mu      7.978
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.248
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.63a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.421
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         irregular
_exptl_crystal_F_000               1646
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -2 7 5 0.0295
 0 -9 -1 0.0199
 5 4 -11 0.0664
 0 9 1 0.0264
 -10 4 2 0.1124
 3 3 -11 0.0644
 1 -5 11 0.0410
 9 -4 4 0.1164
 -4 5 -9 0.0879
 -2 -9 3 0.0421
 10 -1 -4 0.1151

_exptl_crystal_size_max            0.238
_exptl_crystal_size_mid            0.132
_exptl_crystal_size_min            0.047
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -2.1746 6.6116 5.2568 0.0220 0.8267 0.5623
 0.0615 -8.8249 -0.9574 -0.0253 -0.9845 -0.1734
 5.1246 4.4451 -10.5134 0.0055 0.2802 -0.9599
 0.1491 8.9603 0.5210 0.0254 0.9908 0.1331
 -10.0276 3.7426 2.1807 -0.8643 0.0213 0.5026
 2.8314 3.1999 -11.2606 -0.2458 0.0076 -0.9693
 1.0004 -4.7743 10.7880 0.5927 -0.0162 0.8053
 8.9971 -3.9996 3.9836 1.0464 0.1595 0.0291
 -3.9975 4.9828 -8.9783 -0.7971 -0.0270 -0.5698
 -2.0190 -8.9898 3.0100 -0.0435 -0.9348 0.2090
 9.9975 -1.0194 -4.0007 0.7749 0.1939 -0.6221

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0613
_diffrn_reflns_av_unetI/netI       0.0413
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.987
_diffrn_reflns_limit_h_max         19
_diffrn_reflns_limit_h_min         -19
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              65660
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.987
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.470
_diffrn_reflns_theta_min           3.461
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        120(2)
_diffrn_crystal_treatment          'flash frozen in gaseous N2'
_diffrn_detector                   'CCD area detector'
_diffrn_detector_area_resol_mean   4.2207
_diffrn_detector_type              'Agilent Diffraction Titan S2 detector'
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -119.00  38.00   1.00    4.00    --  -41.87   0.00 120.00  157
  2  ω    -21.00  17.00   1.00    4.00    --  -41.87  38.00 150.00   38
  3  ω     -5.00  23.00   1.00    4.00    --  -41.87  19.00 -30.00   28
  4  ω     54.00 104.00   1.00    4.00    --   41.87  57.00  90.00   50
  5  ω    -21.00  73.00   1.00    4.00    --   41.87 -77.00-150.00   94
  6  ω     18.00  62.00   1.00    4.00    --   41.87  38.00  60.00   44
  7  ω     16.00  52.00   1.00    4.00    --   41.87  57.00  90.00   36
  8  ω     16.00  49.00   1.00    4.00    --   41.87  57.00-120.00   33
  9  ω     18.00  62.00   1.00    4.00    --   41.87  57.00 150.00   44
 10  ω     33.00  87.00   1.00    4.00    --   41.87-125.00  90.00   54
 11  ω      9.00  35.00   1.00    4.00    --   41.87  81.00  26.93   26
 12  ω     10.00  37.00   1.00    4.00    --   41.87  78.00 -86.44   27
 13  ω     14.00 108.00   1.00    4.00    --   41.87  68.00 -24.92   94
 14  ω     12.00  42.00   1.00    4.00    --   41.87  78.00 110.31   30
 15  ω     10.00  40.00   1.00    4.00    --   41.87  79.00-160.63   30
 16  ω     11.00  36.00   1.00    4.00    --   41.87  76.00 -52.09   25
 17  ω     75.00 161.00   1.00   16.00    --  101.44  61.00-135.84   86
 18  ω    128.00 155.00   1.00   16.00    --  101.44  71.00  43.61   27
 19  ω     77.00 114.00   1.00   16.00    --  101.44  53.00 178.97   37
 20  ω     72.00  98.00   1.00   16.00    --  101.44  71.00  43.61   26
 21  ω     74.00 101.00   1.00   16.00    --  101.44  63.00  77.24   27
 22  ω     72.00 173.00   1.00   16.00    --  101.44  69.00-117.29  101
 23  ω     73.00 172.00   1.00   16.00    --  101.44  66.00 -19.41   99
 24  ω    102.00 168.00   1.00   16.00    --  101.44  63.00  77.24   66
 25  ω     74.00 100.00   1.00   16.00    --  101.44  63.00 -81.79   26
 26  ω     85.00 113.00   1.00   16.00    --  101.44-125.00   0.00   28
 27  ω     76.00 103.00   1.00   16.00    --  101.44  59.00 -93.99   27
 28  ω     27.00 127.00   1.00   16.00    --  101.44 -77.00 -90.00  100
 29  ω     31.00  89.00   1.00   16.00    --  101.44 -61.00-180.00   58
 30  ω     38.00 127.00   1.00   16.00    --  101.44-144.00-136.06   89
 31  ω     72.00 132.00   1.00   16.00    --  101.44  70.00 -50.51   60
 32  ω    119.00 170.00   1.00   16.00    --  101.44  58.00 163.42   51
 33  ω     72.00  98.00   1.00   16.00    --  101.44  70.00   5.84   26
 34  ω     72.00 168.00   1.00   16.00    --  101.44  71.00  92.98   96
 35  ω     76.00 102.00   1.00   16.00    --  101.44  58.00 163.42   26
 36  ω    114.00 168.00   1.00   16.00    --  101.44  65.00 -72.95   54
 37  ω     32.00  69.00   1.00   16.00    --  101.44 -45.00 -60.00   37
 38  ω     31.00  91.00   1.00   16.00    --  101.44 -61.00  60.00   60
 39  ω     75.00 102.00   1.00   16.00    --  101.44  61.00 -30.00   27
 40  ω     75.00 102.00   1.00   16.00    --  101.44  61.00   0.00   27
 41  ω     75.00 101.00   1.00   16.00    --  101.44  61.00 150.00   26
 42  ω     28.00 112.00   1.00   16.00    --  101.44-125.00  90.00   84
 43  ω     75.00 102.00   1.00   16.00    --  101.44  61.00  90.00   27
 44  ω     75.00 102.00   1.00   16.00    --  101.44  61.00-120.00   27
 45  ω     75.00 102.00   1.00   16.00    --  101.44  61.00 120.00   27
 46  ω    101.00 135.00   1.00   16.00    --  101.44  66.00-156.78   34
 47  ω     75.00 170.00   1.00   16.00    --  101.44  61.00  30.00   95
 48  ω     82.00 113.00   1.00   16.00    --  101.44-125.00 -90.00   31
 49  ω     73.00 100.00   1.00   16.00    --  101.44  66.00-156.78   27
 50  ω     72.00  99.00   1.00   16.00    --  101.44  69.00 178.82   27
 51  ω     73.00 100.00   1.00   16.00    --  101.44  69.00  59.03   27
 52  ω     75.00 102.00   1.00   16.00    --  101.44  60.00 142.47   27
 53  ω     72.00 152.00   1.00   16.00    --  101.44  69.00 -62.31   80
 54  ω     73.00 110.00   1.00   16.00    --  101.44  65.00 -72.95   37
 55  ω     78.00 161.00   1.00   16.00    --  101.44  57.00 131.36   83
;
_diffrn_measurement_device         'κ-geometry diffractometer'
_diffrn_measurement_device_type    'SuperNova, Titan S2'
_diffrn_measurement_method         'ω scans'
_diffrn_measurement_specimen_support  'MiTeGen micromount'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0955546000
_diffrn_orient_matrix_UB_12        -0.0013964000
_diffrn_orient_matrix_UB_13        0.0454602000
_diffrn_orient_matrix_UB_21        0.0470104000
_diffrn_orient_matrix_UB_22        0.1073702000
_diffrn_orient_matrix_UB_23        0.0416601000
_diffrn_orient_matrix_UB_31        -0.0283566000
_diffrn_orient_matrix_UB_32        0.0105606000
_diffrn_orient_matrix_UB_33        0.0819484000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'microfocus sealed tube'
_diffrn_source_type                'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  13687
_reflns_number_total               14787
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_data_collection        
 'CrysAlisPro system (CCD 41.123a (release 20-01-2022))'
_computing_data_reduction          'CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           2.292
_refine_diff_density_min           -1.380
_refine_diff_density_rms           0.134
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.072
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       909
_refine_ls_number_reflns           14787
_refine_ls_number_restraints       219
_refine_ls_R_factor_all            0.0569
_refine_ls_R_factor_gt             0.0533
_refine_ls_restrained_S_all        1.076
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0786P)²+13.1112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1447
_refine_ls_wR_factor_ref           0.1480
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O1T \\sim C2T \\sim C4T \\sim C3T \\sim C5T: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C3S \\sim O1S \\sim C2S \\sim C4S \\sim H2SA \\sim H2SB \\sim H4SA \\sim H4SB
\\sim C5S \\sim H3SA \\sim H3SB \\sim H3SC \\sim H5SA \\sim H5SB \\sim H5SC:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O1T) \\sim Ueq, Uanis(C2T) \\sim Ueq, Uanis(C4T) \\sim Ueq, Uanis(C3T)
\\sim Ueq, Uanis(C5T) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C3S) \\sim Ueq, Uanis(C2S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O1T, C2T, C4T, C3T, C5T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1S, C2S, C4S, H2SA, H2SB, C3S, H4SA, H4SB, C5S, H3SA, H3SB, H3SC, H5SA, H5SB,
  H5SC
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{O1S, C2S, C3S, C4S, C5S} sigma for 1-2: 0.02, 1-3: 0.04
{O1S, C4S, C5S, C2S, C3S} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1T, C2T, C3T, C4T, C5T}
{O1S, C4S, C5S, C2S, C3S} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1S, C2S, C3S, C4S, C5S}
5. Others
 Fixed Sof: O1T(0.5) C2T(0.5) H2TA(0.5) H2TB(0.5) C3T(0.5) H3TA(0.5) H3TB(0.5)
 H3TC(0.5) C4T(0.5) H4TA(0.5) H4TB(0.5) C5T(0.5) H5TA(0.5) H5TB(0.5) H5TC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C4S(H4SA,H4SB), C2T(H2TA,H2TB), C4T(H4TA,H4TB)
6.b Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A), C12C(H12C), C13C(H13C),
 C15C(H15C), C16C(H16C), C12D(H12D), C13D(H13D), C15D(H15D), C16D(H16D),
 C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C32A(H32A),
 C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C42A(H42A), C43A(H43A),
 C44A(H44A), C45A(H45A), C46A(H46A), C12B(H12B), C13B(H13B), C15B(H15B),
 C16B(H16B), C22B(H22B), C23B(H23B), C24B(H24B), C25B(H25B), C26B(H26B),
 C32B(H32B), C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B), C42B(H42B),
 C43B(H43B), C44B(H44B), C45B(H45B), C46B(H46B)
6.c Idealised Me refined as rotating group:
 C17C(H17A,H17B,H17C), C17D(H17D,H17E,H17F), C7A(H7AA,H7AB,H7AC), C7B(H7BA,
 H7BB,H7BC), C3S(H3SA,H3SB,H3SC), C5S(H5SA,H5SB,H5SC), C3T(H3TA,H3TB,H3TC),
 C5T(H5TA,H5TB,H5TC)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     difmap
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 C11A C 0.3263(3) 0.4104(3) 0.1210(3) 0.0244(9) Uani 1 1 d . . . . .
 C12A C 0.3271(4) 0.3991(4) 0.0382(3) 0.0306(10) Uani 1 1 d . . . . .
 H12A H 0.372942 0.445461 0.033310 0.037 Uiso 1 1 calc R U . . .
 C13A C 0.2597(4) 0.3188(4) -0.0378(4) 0.0343(11) Uani 1 1 d . . . . .
 H13A H 0.258204 0.309534 -0.095455 0.041 Uiso 1 1 calc R U . . .
 C14A C 0.1957(4) 0.2537(4) -0.0273(3) 0.0317(10) Uani 1 1 d . . . . .
 C15A C 0.1943(4) 0.2649(4) 0.0556(4) 0.0341(11) Uani 1 1 d . . . . .
 H15A H 0.148375 0.218559 0.060394 0.041 Uiso 1 1 calc R U . . .
 C16A C 0.2600(4) 0.3438(4) 0.1298(4) 0.0319(10) Uani 1 1 d . . . . .
 H16A H 0.260508 0.353010 0.187206 0.038 Uiso 1 1 calc R U . . .
 N17A N 0.1239(4) 0.1690(4) -0.1066(3) 0.0449(12) Uani 1 1 d . . . . .
 O18A O 0.1241(4) 0.1604(4) -0.1796(3) 0.0739(17) Uani 1 1 d . . . . .
 O19A O 0.0696(3) 0.1095(3) -0.0968(3) 0.0557(12) Uani 1 1 d . . . . .
 S1C S 0.54641(8) 0.68914(8) 0.46910(8) 0.0272(2) Uani 1 1 d . . . . .
 O2C O 0.5540(3) 0.6950(3) 0.3887(2) 0.0331(8) Uani 1 1 d . . . . .
 O3C O 0.5727(3) 0.6153(2) 0.4768(2) 0.0346(8) Uani 1 1 d . . . . .
 O4C O 0.4552(2) 0.6867(3) 0.4792(2) 0.0331(8) Uani 1 1 d . . . . .
 C11C C 0.6347(4) 0.7970(4) 0.5596(3) 0.0318(10) Uani 1 1 d . . . . .
 C12C C 0.7253(4) 0.8039(4) 0.5964(3) 0.0340(11) Uani 1 1 d . . . . .
 H12C H 0.740368 0.749871 0.576927 0.041 Uiso 1 1 calc R U . . .
 C13C C 0.7947(4) 0.8897(4) 0.6620(4) 0.0404(12) Uani 1 1 d . . . . .
 H13C H 0.857225 0.893872 0.687297 0.049 Uiso 1 1 calc R U . . .
 C14C C 0.7748(5) 0.9692(4) 0.6914(5) 0.0498(15) Uani 1 1 d . . . . .
 C15C C 0.6815(5) 0.9600(5) 0.6568(7) 0.080(3) Uani 1 1 d . . . . .
 H15C H 0.665122 1.013036 0.679028 0.096 Uiso 1 1 calc R U . . .
 C16C C 0.6118(5) 0.8744(4) 0.5901(5) 0.062(2) Uani 1 1 d . . . . .
 H16C H 0.548585 0.869332 0.565687 0.074 Uiso 1 1 calc R U . . .
 C17C C 0.8510(5) 1.0629(5) 0.7615(6) 0.071(2) Uani 1 1 d . . . . .
 H17A H 0.839052 1.080769 0.817650 0.106 Uiso 1 1 calc R U . . .
 H17B H 0.849750 1.110123 0.742342 0.106 Uiso 1 1 calc R U . . .
 H17C H 0.913891 1.058819 0.769974 0.106 Uiso 1 1 calc R U . . .
 S1D S 1.08747(8) 0.65411(8) 0.68431(7) 0.0255(2) Uani 1 1 d . . . . .
 O2D O 1.0532(2) 0.5712(2) 0.6961(2) 0.0305(7) Uani 1 1 d . . . . .
 O3D O 1.0476(2) 0.6322(3) 0.5917(2) 0.0303(7) Uani 1 1 d . . . . .
 O4D O 1.1900(2) 0.7039(3) 0.7242(3) 0.0359(8) Uani 1 1 d . . . . .
 C11D C 1.0367(3) 0.7308(3) 0.7420(3) 0.0258(9) Uani 1 1 d . . . . .
 C12D C 0.9379(4) 0.7051(3) 0.7111(3) 0.0283(10) Uani 1 1 d . . . . .
 H12D H 0.898467 0.647640 0.658715 0.034 Uiso 1 1 calc R U . . .
 C13D C 0.8972(4) 0.7634(4) 0.7565(3) 0.0313(10) Uani 1 1 d . . . . .
 H13D H 0.829759 0.744997 0.734654 0.038 Uiso 1 1 calc R U . . .
 C14D C 0.9523(4) 0.8480(4) 0.8333(4) 0.0361(11) Uani 1 1 d . . . . .
 C15D C 1.0507(5) 0.8735(5) 0.8638(4) 0.0497(15) Uani 1 1 d . . . . .
 H15D H 1.089904 0.931022 0.916263 0.060 Uiso 1 1 calc R U . . .
 C16D C 1.0928(4) 0.8156(4) 0.8181(4) 0.0457(14) Uani 1 1 d . . . . .
 H16D H 1.160311 0.834479 0.839250 0.055 Uiso 1 1 calc R U . . .
 C17D C 0.9076(5) 0.9121(4) 0.8808(4) 0.0435(13) Uani 1 1 d . . . . .
 H17D H 0.927319 0.969029 0.874759 0.065 Uiso 1 1 calc R U . . .
 H17E H 0.928597 0.928924 0.943991 0.065 Uiso 1 1 calc R U . . .
 H17F H 0.837757 0.880214 0.854502 0.065 Uiso 1 1 calc R U . . .
 I1A I 0.42733(2) 0.53265(2) 0.23748(2) 0.02316(9) Uani 1 1 d . . . . .
 P2A P 0.61164(8) 0.47715(8) 0.22667(7) 0.0217(2) Uani 1 1 d . . . . .
 C3A C 0.5446(3) 0.5361(3) 0.1992(3) 0.0241(9) Uani 1 1 d . . . . .
 C4A C 0.5856(3) 0.6098(3) 0.1801(3) 0.0251(9) Uani 1 1 d . . . . .
 O5A O 0.6653(2) 0.6298(3) 0.1742(2) 0.0309(7) Uani 1 1 d . . . . .
 O6A O 0.5290(2) 0.6558(3) 0.1678(3) 0.0329(8) Uani 1 1 d . . . . .
 C7A C 0.5715(4) 0.7348(4) 0.1554(5) 0.0438(14) Uani 1 1 d . . . . .
 H7AA H 0.578874 0.712623 0.097039 0.066 Uiso 1 1 calc R U . . .
 H7AB H 0.634415 0.775419 0.202186 0.066 Uiso 1 1 calc R U . . .
 H7AC H 0.530230 0.770125 0.158370 0.066 Uiso 1 1 calc R U . . .
 C21A C 0.5351(3) 0.3816(3) 0.2345(3) 0.0267(9) Uani 1 1 d . . . . .
 C22A C 0.4864(4) 0.2933(4) 0.1602(4) 0.0351(11) Uani 1 1 d . . . . .
 H22A H 0.496339 0.282352 0.105640 0.042 Uiso 1 1 calc R U . . .
 C23A C 0.4237(4) 0.2217(4) 0.1655(4) 0.0408(12) Uani 1 1 d . . . . .
 H23A H 0.390571 0.161484 0.114752 0.049 Uiso 1 1 calc R U . . .
 C24A C 0.4092(4) 0.2382(4) 0.2458(4) 0.0399(12) Uani 1 1 d . . . . .
 H24A H 0.366528 0.188928 0.249782 0.048 Uiso 1 1 calc R U . . .
 C25A C 0.4566(4) 0.3257(4) 0.3195(4) 0.0367(12) Uani 1 1 d . . . . .
 H25A H 0.445680 0.336575 0.373651 0.044 Uiso 1 1 calc R U . . .
 C26A C 0.5204(4) 0.3982(4) 0.3149(3) 0.0294(10) Uani 1 1 d . . . . .
 H26A H 0.553593 0.458290 0.365782 0.035 Uiso 1 1 calc R U . . .
 C31A C 0.6583(3) 0.4273(3) 0.1402(3) 0.0237(9) Uani 1 1 d . . . . .
 C32A C 0.7282(4) 0.3923(4) 0.1581(3) 0.0348(11) Uani 1 1 d . . . . .
 H32A H 0.749381 0.394396 0.214125 0.042 Uiso 1 1 calc R U . . .
 C33A C 0.7660(4) 0.3549(4) 0.0940(4) 0.0373(12) Uani 1 1 d . . . . .
 H33A H 0.811316 0.328952 0.105952 0.045 Uiso 1 1 calc R U . . .
 C34A C 0.7401(4) 0.3541(4) 0.0136(3) 0.0342(11) Uani 1 1 d . . . . .
 H34A H 0.770790 0.333323 -0.027763 0.041 Uiso 1 1 calc R U . . .
 C35A C 0.6654(4) 0.3854(4) -0.0059(3) 0.0361(12) Uani 1 1 d . . . . .
 H35A H 0.642475 0.380961 -0.062810 0.043 Uiso 1 1 calc R U . . .
 C36A C 0.6259(4) 0.4224(4) 0.0582(3) 0.0308(10) Uani 1 1 d . . . . .
 H36A H 0.576967 0.444128 0.045294 0.037 Uiso 1 1 calc R U . . .
 C41A C 0.7107(3) 0.5494(4) 0.3305(3) 0.0260(9) Uani 1 1 d . . . . .
 C42A C 0.7611(3) 0.5094(4) 0.3703(3) 0.0266(9) Uani 1 1 d . . . . .
 H42A H 0.739222 0.443260 0.345699 0.032 Uiso 1 1 calc R U . . .
 C43A C 0.8431(4) 0.5668(4) 0.4456(3) 0.0297(10) Uani 1 1 d . . . . .
 H43A H 0.877457 0.539954 0.472412 0.036 Uiso 1 1 calc R U . . .
 C44A C 0.8744(4) 0.6624(4) 0.4813(3) 0.0315(10) Uani 1 1 d . . . . .
 H44A H 0.931326 0.701457 0.531914 0.038 Uiso 1 1 calc R U . . .
 C45A C 0.8232(4) 0.7025(4) 0.4438(3) 0.0321(10) Uani 1 1 d . . . . .
 H45A H 0.844207 0.768657 0.469794 0.039 Uiso 1 1 calc R U . . .
 C46A C 0.7415(3) 0.6459(3) 0.3685(3) 0.0277(10) Uani 1 1 d . . . . .
 H46A H 0.706590 0.673267 0.342880 0.033 Uiso 1 1 calc R U . . .
 I1B I 1.10201(2) 0.59347(2) 0.44171(2) 0.02167(9) Uani 1 1 d . . . . .
 P2B P 1.13959(8) 0.59897(8) 0.26317(7) 0.0226(2) Uani 1 1 d . . . . .
 C3B C 1.1657(3) 0.5708(3) 0.3478(3) 0.0239(9) Uani 1 1 d . . . . .
 C4B C 1.2303(3) 0.5241(3) 0.3473(3) 0.0214(8) Uani 1 1 d . . . . .
 O5B O 1.2656(2) 0.5040(2) 0.2885(2) 0.0254(7) Uani 1 1 d . . . . .
 O6B O 1.2483(2) 0.5034(2) 0.4141(2) 0.0236(6) Uani 1 1 d . . . . .
 C7B C 1.3185(3) 0.4618(4) 0.4188(3) 0.0283(10) Uani 1 1 d . . . . .
 H7BA H 1.301821 0.407755 0.360821 0.042 Uiso 1 1 calc R U . . .
 H7BB H 1.319200 0.441341 0.464140 0.042 Uiso 1 1 calc R U . . .
 H7BC H 1.381879 0.508176 0.434533 0.042 Uiso 1 1 calc R U . . .
 C11B C 1.2151(3) 0.7197(3) 0.5417(3) 0.0241(9) Uani 1 1 d . . . . .
 C12B C 1.3051(4) 0.7192(4) 0.5706(4) 0.0446(14) Uani 1 1 d . . . . .
 H12B H 1.315655 0.662827 0.546552 0.053 Uiso 1 1 calc R U . . .
 C13B C 1.3788(4) 0.8018(5) 0.6345(5) 0.0558(18) Uani 1 1 d . . . . .
 H13B H 1.441441 0.803469 0.654435 0.067 Uiso 1 1 calc R U . . .
 C14B C 1.3612(4) 0.8815(4) 0.6692(4) 0.0445(14) Uani 1 1 d . . . . .
 C15B C 1.2731(5) 0.8832(4) 0.6424(5) 0.0511(16) Uani 1 1 d . . . . .
 H15B H 1.263109 0.939683 0.667840 0.061 Uiso 1 1 calc R U . . .
 C16B C 1.1979(4) 0.8002(4) 0.5770(4) 0.0427(13) Uani 1 1 d . . . . .
 H16B H 1.135566 0.799137 0.557066 0.051 Uiso 1 1 calc R U . . .
 N17B N 1.4414(5) 0.9699(4) 0.7363(5) 0.0649(18) Uani 1 1 d . . . . .
 O18B O 1.5184(4) 0.9674(5) 0.7632(6) 0.130(4) Uani 1 1 d . . . . .
 O19B O 1.4270(4) 1.0413(3) 0.7619(4) 0.0660(14) Uani 1 1 d . . . . .
 C21B C 1.0504(3) 0.6487(4) 0.2724(3) 0.0275(10) Uani 1 1 d . . . . .
 C22B C 1.0787(4) 0.7428(4) 0.3310(4) 0.0369(12) Uani 1 1 d . . . . .
 H22B H 1.144425 0.780485 0.365305 0.044 Uiso 1 1 calc R U . . .
 C23B C 1.0107(5) 0.7819(4) 0.3392(4) 0.0451(14) Uani 1 1 d . . . . .
 H23B H 1.029587 0.846069 0.380443 0.054 Uiso 1 1 calc R U . . .
 C24B C 0.9154(4) 0.7273(5) 0.2874(4) 0.0430(13) Uani 1 1 d . . . . .
 H24B H 0.869360 0.754837 0.291392 0.052 Uiso 1 1 calc R U . . .
 C25B C 0.8868(4) 0.6339(4) 0.2302(4) 0.0389(12) Uani 1 1 d . . . . .
 H25B H 0.820946 0.596542 0.196166 0.047 Uiso 1 1 calc R U . . .
 C26B C 0.9537(4) 0.5940(4) 0.2221(4) 0.0322(11) Uani 1 1 d . . . . .
 H26B H 0.933940 0.529251 0.182260 0.039 Uiso 1 1 calc R U . . .
 C31B C 1.2406(4) 0.6876(4) 0.2686(3) 0.0279(10) Uani 1 1 d . . . . .
 C32B C 1.2248(4) 0.7285(4) 0.2131(4) 0.0362(12) Uani 1 1 d . . . . .
 H32B H 1.162091 0.710961 0.174747 0.043 Uiso 1 1 calc R U . . .
 C33B C 1.3031(5) 0.7952(4) 0.2159(4) 0.0468(15) Uani 1 1 d . . . . .
 H33B H 1.293943 0.822895 0.178484 0.056 Uiso 1 1 calc R U . . .
 C34B C 1.3926(5) 0.8210(4) 0.2718(6) 0.0549(18) Uani 1 1 d . . . . .
 H34B H 1.445392 0.865914 0.272374 0.066 Uiso 1 1 calc R U . . .
 C35B C 1.4079(5) 0.7825(4) 0.3285(6) 0.0534(17) Uani 1 1 d . . . . .
 H35B H 1.470539 0.801689 0.367994 0.064 Uiso 1 1 calc R U . . .
 C36B C 1.3309(4) 0.7159(4) 0.3264(4) 0.0382(12) Uani 1 1 d . . . . .
 H36B H 1.340569 0.689840 0.365177 0.046 Uiso 1 1 calc R U . . .
 C41B C 1.0945(3) 0.4964(4) 0.1550(3) 0.0268(9) Uani 1 1 d . . . . .
 C42B C 1.1186(4) 0.4988(4) 0.0833(4) 0.0378(12) Uani 1 1 d . . . . .
 H42B H 1.161849 0.555434 0.090644 0.045 Uiso 1 1 calc R U . . .
 C43B C 1.0795(5) 0.4190(5) 0.0012(4) 0.0468(15) Uani 1 1 d . . . . .
 H43B H 1.096193 0.420953 -0.047610 0.056 Uiso 1 1 calc R U . . .
 C44B C 1.0170(4) 0.3371(4) -0.0099(4) 0.0409(13) Uani 1 1 d . . . . .
 H44B H 0.989888 0.282693 -0.066435 0.049 Uiso 1 1 calc R U . . .
 C45B C 0.9934(4) 0.3337(4) 0.0610(4) 0.0418(13) Uani 1 1 d . . . . .
 H45B H 0.950397 0.276526 0.052891 0.050 Uiso 1 1 calc R U . . .
 C46B C 1.0318(4) 0.4126(4) 0.1439(3) 0.0328(11) Uani 1 1 d . . . . .
 H46B H 1.015499 0.409763 0.192530 0.039 Uiso 1 1 calc R U . . .
 O1S O 0.3016(4) -0.0066(4) -0.0273(4) 0.0748(15) Uani 1 1 d D U . . .
 C2S C 0.3387(6) -0.0722(7) -0.0092(6) 0.080(2) Uani 1 1 d D U . . .
 H2SA H 0.409359 -0.044344 0.017903 0.096 Uiso 1 1 calc R U . . .
 H2SB H 0.318546 -0.131905 -0.064251 0.096 Uiso 1 1 calc R U . . .
 C3S C 0.2930(10) -0.0867(9) 0.0558(7) 0.130(5) Uani 1 1 d D U . . .
 H3SA H 0.298764 -0.026184 0.100967 0.196 Uiso 1 1 calc R U . . .
 H3SB H 0.325600 -0.115373 0.084684 0.196 Uiso 1 1 calc R U . . .
 H3SC H 0.225282 -0.128049 0.023560 0.196 Uiso 1 1 calc R U . . .
 C4S C 0.3387(7) 0.0147(7) -0.0885(6) 0.074(2) Uani 1 1 d D U . . .
 H4SA H 0.324299 -0.043643 -0.143016 0.089 Uiso 1 1 calc R U . . .
 H4SB H 0.408934 0.049476 -0.061101 0.089 Uiso 1 1 calc R U . . .
 C5S C 0.2928(8) 0.0716(7) -0.1100(7) 0.081(3) Uani 1 1 d D U . . .
 H5SA H 0.307976 0.129230 -0.055596 0.122 Uiso 1 1 calc R U . . .
 H5SB H 0.223408 0.036505 -0.136787 0.122 Uiso 1 1 calc R U . . .
 H5SC H 0.316158 0.087496 -0.152276 0.122 Uiso 1 1 calc R U . . .
 O1T O 0.8506(10) 1.0151(8) 0.4332(8) 0.086(3) Uani 0.5 1 d D U P . .
 C2T C 0.7902(18) 0.9367(17) 0.437(2) 0.137(7) Uani 0.5 1 d D U P . .
 H2TA H 0.822576 0.933136 0.489569 0.165 Uiso 0.5 1 calc R U P . .
 H2TB H 0.776659 0.877977 0.382864 0.165 Uiso 0.5 1 calc R U P . .
 C3T C 0.7022(16) 0.948(2) 0.4411(18) 0.139(8) Uani 0.5 1 d D U P . .
 H3TA H 0.716534 1.010224 0.489064 0.209 Uiso 0.5 1 calc R U P . .
 H3TB H 0.664728 0.900065 0.453024 0.209 Uiso 0.5 1 calc R U P . .
 H3TC H 0.665399 0.940785 0.384330 0.209 Uiso 0.5 1 calc R U P . .
 C4T C 0.9111(13) 0.9925(12) 0.3865(13) 0.089(4) Uani 0.5 1 d D U P . .
 H4TA H 0.874180 0.930875 0.332658 0.106 Uiso 0.5 1 calc R U P . .
 H4TB H 0.962943 0.985954 0.424214 0.106 Uiso 0.5 1 calc R U P . .
 C5T C 0.9530(12) 1.0584(11) 0.3599(14) 0.092(5) Uani 0.5 1 d D U P . .
 H5TA H 0.977697 1.121855 0.409902 0.138 Uiso 0.5 1 calc R U P . .
 H5TB H 0.904684 1.052894 0.309925 0.138 Uiso 0.5 1 calc R U P . .
 H5TC H 1.005641 1.045880 0.341423 0.138 Uiso 0.5 1 calc R U P . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 C11A C12A 1.386(7) . ?
 C11A C16A 1.387(7) . ?
 C11A I1A 2.119(5) . ?
 C12A H12A 0.9500 . ?
 C12A C13A 1.392(8) . ?
 C13A H13A 0.9500 . ?
 C13A C14A 1.369(8) . ?
 C14A C15A 1.390(7) . ?
 C14A N17A 1.466(7) . ?
 C15A H15A 0.9500 . ?
 C15A C16A 1.363(8) . ?
 C16A H16A 0.9500 . ?
 N17A O18A 1.226(7) . ?
 N17A O19A 1.220(7) . ?
 S1C O2C 1.472(4) . ?
 S1C O3C 1.453(4) . ?
 S1C O4C 1.452(4) . ?
 S1C C11C 1.785(5) . ?
 O2C I1A 2.758(4) . ?
 C11C C12C 1.371(7) . ?
 C11C C16C 1.376(8) . ?
 C12C H12C 0.9500 . ?
 C12C C13C 1.383(8) . ?
 C13C H13C 0.9500 . ?
 C13C C14C 1.377(9) . ?
 C14C C15C 1.389(10) . ?
 C14C C17C 1.506(9) . ?
 C15C H15C 0.9500 . ?
 C15C C16C 1.388(10) . ?
 C16C H16C 0.9500 . ?
 C17C H17A 0.9800 . ?
 C17C H17B 0.9800 . ?
 C17C H17C 0.9800 . ?
 S1D O2D 1.468(4) . ?
 S1D O3D 1.459(3) . ?
 S1D O4D 1.444(4) . ?
 S1D C11D 1.775(5) . ?
 O3D I1B 2.803(3) . ?
 C11D C12D 1.394(7) . ?
 C11D C16D 1.387(7) . ?
 C12D H12D 0.9500 . ?
 C12D C13D 1.384(7) . ?
 C13D H13D 0.9500 . ?
 C13D C14D 1.389(8) . ?
 C14D C15D 1.389(9) . ?
 C14D C17D 1.506(8) . ?
 C15D H15D 0.9500 . ?
 C15D C16D 1.399(9) . ?
 C16D H16D 0.9500 . ?
 C17D H17D 0.9800 . ?
 C17D H17E 0.9800 . ?
 C17D H17F 0.9800 . ?
 I1A C3A 2.057(4) . ?
 P2A C3A 1.738(4) . ?
 P2A C21A 1.800(5) . ?
 P2A C31A 1.813(5) . ?
 P2A C41A 1.800(5) . ?
 C3A C4A 1.432(6) . ?
 C4A O5A 1.227(6) . ?
 C4A O6A 1.355(6) . ?
 O6A C7A 1.440(6) . ?
 C7A H7AA 0.9800 . ?
 C7A H7AB 0.9800 . ?
 C7A H7AC 0.9800 . ?
 C21A C22A 1.393(7) . ?
 C21A C26A 1.399(7) . ?
 C22A H22A 0.9500 . ?
 C22A C23A 1.382(8) . ?
 C23A H23A 0.9500 . ?
 C23A C24A 1.397(8) . ?
 C24A H24A 0.9500 . ?
 C24A C25A 1.380(9) . ?
 C25A H25A 0.9500 . ?
 C25A C26A 1.394(7) . ?
 C26A H26A 0.9500 . ?
 C31A C32A 1.402(6) . ?
 C31A C36A 1.377(7) . ?
 C32A H32A 0.9500 . ?
 C32A C33A 1.381(7) . ?
 C33A H33A 0.9500 . ?
 C33A C34A 1.372(7) . ?
 C34A H34A 0.9500 . ?
 C34A C35A 1.428(7) . ?
 C35A H35A 0.9500 . ?
 C35A C36A 1.398(7) . ?
 C36A H36A 0.9500 . ?
 C41A C42A 1.406(6) . ?
 C41A C46A 1.384(7) . ?
 C42A H42A 0.9500 . ?
 C42A C43A 1.389(7) . ?
 C43A H43A 0.9500 . ?
 C43A C44A 1.373(8) . ?
 C44A H44A 0.9500 . ?
 C44A C45A 1.392(7) . ?
 C45A H45A 0.9500 . ?
 C45A C46A 1.386(7) . ?
 C46A H46A 0.9500 . ?
 I1B C3B 2.046(4) . ?
 I1B C11B 2.112(5) . ?
 P2B C3B 1.727(5) . ?
 P2B C21B 1.801(5) . ?
 P2B C31B 1.808(5) . ?
 P2B C41B 1.812(5) . ?
 C3B C4B 1.429(6) . ?
 C4B O5B 1.235(5) . ?
 C4B O6B 1.342(5) . ?
 O6B C7B 1.448(5) . ?
 C7B H7BA 0.9800 . ?
 C7B H7BB 0.9800 . ?
 C7B H7BC 0.9800 . ?
 C11B C12B 1.386(7) . ?
 C11B C16B 1.376(7) . ?
 C12B H12B 0.9500 . ?
 C12B C13B 1.374(9) . ?
 C13B H13B 0.9500 . ?
 C13B C14B 1.368(9) . ?
 C14B C15B 1.361(9) . ?
 C14B N17B 1.472(8) . ?
 C15B H15B 0.9500 . ?
 C15B C16B 1.392(9) . ?
 C16B H16B 0.9500 . ?
 N17B O18B 1.207(9) . ?
 N17B O19B 1.208(8) . ?
 C21B C22B 1.386(8) . ?
 C21B C26B 1.395(7) . ?
 C22B H22B 0.9500 . ?
 C22B C23B 1.388(7) . ?
 C23B H23B 0.9500 . ?
 C23B C24B 1.383(9) . ?
 C24B H24B 0.9500 . ?
 C24B C25B 1.370(9) . ?
 C25B H25B 0.9500 . ?
 C25B C26B 1.381(7) . ?
 C26B H26B 0.9500 . ?
 C31B C32B 1.412(7) . ?
 C31B C36B 1.373(8) . ?
 C32B H32B 0.9500 . ?
 C32B C33B 1.394(8) . ?
 C33B H33B 0.9500 . ?
 C33B C34B 1.360(11) . ?
 C34B H34B 0.9500 . ?
 C34B C35B 1.396(10) . ?
 C35B H35B 0.9500 . ?
 C35B C36B 1.385(8) . ?
 C36B H36B 0.9500 . ?
 C41B C42B 1.390(7) . ?
 C41B C46B 1.395(7) . ?
 C42B H42B 0.9500 . ?
 C42B C43B 1.385(8) . ?
 C43B H43B 0.9500 . ?
 C43B C44B 1.370(10) . ?
 C44B H44B 0.9500 . ?
 C44B C45B 1.378(9) . ?
 C45B H45B 0.9500 . ?
 C45B C46B 1.387(8) . ?
 C46B H46B 0.9500 . ?
 O1S C2S 1.481(9) . ?
 O1S C4S 1.431(9) . ?
 C2S H2SA 0.9900 . ?
 C2S H2SB 0.9900 . ?
 C2S C3S 1.518(12) . ?
 C3S H3SA 0.9800 . ?
 C3S H3SB 0.9800 . ?
 C3S H3SC 0.9800 . ?
 C4S H4SA 0.9900 . ?
 C4S H4SB 0.9900 . ?
 C4S C5S 1.451(10) . ?
 C5S H5SA 0.9800 . ?
 C5S H5SB 0.9800 . ?
 C5S H5SC 0.9800 . ?
 O1T C2T 1.431(15) . ?
 O1T C4T 1.398(13) . ?
 C2T H2TA 0.9900 . ?
 C2T H2TB 0.9900 . ?
 C2T C3T 1.439(17) . ?
 C3T H3TA 0.9800 . ?
 C3T H3TB 0.9800 . ?
 C3T H3TC 0.9800 . ?
 C4T H4TA 0.9900 . ?
 C4T H4TB 0.9900 . ?
 C4T C5T 1.420(16) . ?
 C5T H5TA 0.9800 . ?
 C5T H5TB 0.9800 . ?
 C5T H5TC 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C12A C11A C16A 121.5(5) . . ?
 C12A C11A I1A 119.6(4) . . ?
 C16A C11A I1A 118.8(4) . . ?
 C11A C12A H12A 120.5 . . ?
 C11A C12A C13A 119.0(5) . . ?
 C13A C12A H12A 120.5 . . ?
 C12A C13A H13A 120.8 . . ?
 C14A C13A C12A 118.3(5) . . ?
 C14A C13A H13A 120.8 . . ?
 C13A C14A C15A 122.9(5) . . ?
 C13A C14A N17A 119.1(5) . . ?
 C15A C14A N17A 118.0(5) . . ?
 C14A C15A H15A 120.7 . . ?
 C16A C15A C14A 118.6(5) . . ?
 C16A C15A H15A 120.7 . . ?
 C11A C16A H16A 120.2 . . ?
 C15A C16A C11A 119.6(5) . . ?
 C15A C16A H16A 120.2 . . ?
 O18A N17A C14A 117.8(5) . . ?
 O19A N17A C14A 118.7(5) . . ?
 O19A N17A O18A 123.5(5) . . ?
 O2C S1C C11C 104.8(2) . . ?
 O3C S1C O2C 112.4(2) . . ?
 O3C S1C C11C 106.2(2) . . ?
 O4C S1C O2C 112.6(2) . . ?
 O4C S1C O3C 113.9(2) . . ?
 O4C S1C C11C 106.0(2) . . ?
 S1C O2C I1A 110.57(19) . . ?
 C12C C11C S1C 120.8(4) . . ?
 C12C C11C C16C 120.1(5) . . ?
 C16C C11C S1C 119.1(4) . . ?
 C11C C12C H12C 120.1 . . ?
 C11C C12C C13C 119.9(5) . . ?
 C13C C12C H12C 120.1 . . ?
 C12C C13C H13C 119.4 . . ?
 C14C C13C C12C 121.3(5) . . ?
 C14C C13C H13C 119.4 . . ?
 C13C C14C C15C 118.0(6) . . ?
 C13C C14C C17C 121.2(6) . . ?
 C15C C14C C17C 120.7(6) . . ?
 C14C C15C H15C 119.5 . . ?
 C16C C15C C14C 120.9(6) . . ?
 C16C C15C H15C 119.5 . . ?
 C11C C16C C15C 119.6(6) . . ?
 C11C C16C H16C 120.2 . . ?
 C15C C16C H16C 120.2 . . ?
 C14C C17C H17A 109.5 . . ?
 C14C C17C H17B 109.5 . . ?
 C14C C17C H17C 109.5 . . ?
 H17A C17C H17B 109.5 . . ?
 H17A C17C H17C 109.5 . . ?
 H17B C17C H17C 109.5 . . ?
 O2D S1D C11D 105.5(2) . . ?
 O3D S1D O2D 111.5(2) . . ?
 O3D S1D C11D 104.5(2) . . ?
 O4D S1D O2D 113.2(2) . . ?
 O4D S1D O3D 114.3(2) . . ?
 O4D S1D C11D 106.9(2) . . ?
 S1D O3D I1B 138.92(19) . . ?
 C12D C11D S1D 119.5(4) . . ?
 C16D C11D S1D 121.6(4) . . ?
 C16D C11D C12D 118.9(5) . . ?
 C11D C12D H12D 120.0 . . ?
 C13D C12D C11D 120.1(5) . . ?
 C13D C12D H12D 120.0 . . ?
 C12D C13D H13D 119.1 . . ?
 C12D C13D C14D 121.7(5) . . ?
 C14D C13D H13D 119.1 . . ?
 C13D C14D C17D 121.3(5) . . ?
 C15D C14D C13D 118.1(5) . . ?
 C15D C14D C17D 120.6(5) . . ?
 C14D C15D H15D 119.6 . . ?
 C14D C15D C16D 120.7(5) . . ?
 C16D C15D H15D 119.6 . . ?
 C11D C16D C15D 120.5(5) . . ?
 C11D C16D H16D 119.7 . . ?
 C15D C16D H16D 119.7 . . ?
 C14D C17D H17D 109.5 . . ?
 C14D C17D H17E 109.5 . . ?
 C14D C17D H17F 109.5 . . ?
 H17D C17D H17E 109.5 . . ?
 H17D C17D H17F 109.5 . . ?
 H17E C17D H17F 109.5 . . ?
 C11A I1A O2C 177.80(14) . . ?
 C3A I1A C11A 97.00(18) . . ?
 C3A I1A O2C 84.52(15) . . ?
 C3A P2A C21A 108.9(2) . . ?
 C3A P2A C31A 110.6(2) . . ?
 C3A P2A C41A 113.9(2) . . ?
 C21A P2A C31A 107.3(2) . . ?
 C41A P2A C21A 108.0(2) . . ?
 C41A P2A C31A 108.0(2) . . ?
 P2A C3A I1A 117.8(2) . . ?
 C4A C3A I1A 118.0(3) . . ?
 C4A C3A P2A 120.6(3) . . ?
 O5A C4A C3A 123.2(4) . . ?
 O5A C4A O6A 122.1(4) . . ?
 O6A C4A C3A 114.7(4) . . ?
 C4A O6A C7A 115.7(4) . . ?
 O6A C7A H7AA 109.5 . . ?
 O6A C7A H7AB 109.5 . . ?
 O6A C7A H7AC 109.5 . . ?
 H7AA C7A H7AB 109.5 . . ?
 H7AA C7A H7AC 109.5 . . ?
 H7AB C7A H7AC 109.5 . . ?
 C22A C21A P2A 120.6(4) . . ?
 C22A C21A C26A 120.1(5) . . ?
 C26A C21A P2A 119.2(4) . . ?
 C21A C22A H22A 119.9 . . ?
 C23A C22A C21A 120.3(5) . . ?
 C23A C22A H22A 119.9 . . ?
 C22A C23A H23A 120.2 . . ?
 C22A C23A C24A 119.6(5) . . ?
 C24A C23A H23A 120.2 . . ?
 C23A C24A H24A 119.8 . . ?
 C25A C24A C23A 120.4(5) . . ?
 C25A C24A H24A 119.8 . . ?
 C24A C25A H25A 119.8 . . ?
 C24A C25A C26A 120.4(5) . . ?
 C26A C25A H25A 119.8 . . ?
 C21A C26A H26A 120.4 . . ?
 C25A C26A C21A 119.2(5) . . ?
 C25A C26A H26A 120.4 . . ?
 C32A C31A P2A 118.4(4) . . ?
 C36A C31A P2A 121.5(4) . . ?
 C36A C31A C32A 120.1(4) . . ?
 C31A C32A H32A 120.1 . . ?
 C33A C32A C31A 119.9(5) . . ?
 C33A C32A H32A 120.1 . . ?
 C32A C33A H33A 119.1 . . ?
 C34A C33A C32A 121.8(5) . . ?
 C34A C33A H33A 119.1 . . ?
 C33A C34A H34A 121.1 . . ?
 C33A C34A C35A 117.9(4) . . ?
 C35A C34A H34A 121.1 . . ?
 C34A C35A H35A 119.8 . . ?
 C36A C35A C34A 120.5(5) . . ?
 C36A C35A H35A 119.8 . . ?
 C31A C36A C35A 119.6(5) . . ?
 C31A C36A H36A 120.2 . . ?
 C35A C36A H36A 120.2 . . ?
 C42A C41A P2A 120.8(4) . . ?
 C46A C41A P2A 119.4(4) . . ?
 C46A C41A C42A 119.6(4) . . ?
 C41A C42A H42A 120.1 . . ?
 C43A C42A C41A 119.8(5) . . ?
 C43A C42A H42A 120.1 . . ?
 C42A C43A H43A 120.0 . . ?
 C44A C43A C42A 120.0(4) . . ?
 C44A C43A H43A 120.0 . . ?
 C43A C44A H44A 119.8 . . ?
 C43A C44A C45A 120.4(5) . . ?
 C45A C44A H44A 119.8 . . ?
 C44A C45A H45A 120.0 . . ?
 C46A C45A C44A 120.1(5) . . ?
 C46A C45A H45A 120.0 . . ?
 C41A C46A C45A 120.0(4) . . ?
 C41A C46A H46A 120.0 . . ?
 C45A C46A H46A 120.0 . . ?
 C3B I1B O3D 169.50(14) . . ?
 C3B I1B C11B 96.06(18) . . ?
 C11B I1B O3D 76.59(14) . . ?
 C3B P2B C21B 109.4(2) . . ?
 C3B P2B C31B 113.3(2) . . ?
 C3B P2B C41B 111.2(2) . . ?
 C21B P2B C31B 105.1(2) . . ?
 C21B P2B C41B 108.8(2) . . ?
 C31B P2B C41B 108.7(2) . . ?
 P2B C3B I1B 123.0(2) . . ?
 C4B C3B I1B 119.6(3) . . ?
 C4B C3B P2B 117.3(3) . . ?
 O5B C4B C3B 121.5(4) . . ?
 O5B C4B O6B 123.2(4) . . ?
 O6B C4B C3B 115.3(4) . . ?
 C4B O6B C7B 116.4(3) . . ?
 O6B C7B H7BA 109.5 . . ?
 O6B C7B H7BB 109.5 . . ?
 O6B C7B H7BC 109.5 . . ?
 H7BA C7B H7BB 109.5 . . ?
 H7BA C7B H7BC 109.5 . . ?
 H7BB C7B H7BC 109.5 . . ?
 C12B C11B I1B 118.9(4) . . ?
 C16B C11B I1B 119.6(4) . . ?
 C16B C11B C12B 121.5(5) . . ?
 C11B C12B H12B 120.6 . . ?
 C13B C12B C11B 118.7(5) . . ?
 C13B C12B H12B 120.6 . . ?
 C12B C13B H13B 120.3 . . ?
 C14B C13B C12B 119.4(6) . . ?
 C14B C13B H13B 120.3 . . ?
 C13B C14B N17B 118.8(6) . . ?
 C15B C14B C13B 122.7(6) . . ?
 C15B C14B N17B 118.5(6) . . ?
 C14B C15B H15B 120.7 . . ?
 C14B C15B C16B 118.5(5) . . ?
 C16B C15B H15B 120.7 . . ?
 C11B C16B C15B 119.1(5) . . ?
 C11B C16B H16B 120.4 . . ?
 C15B C16B H16B 120.4 . . ?
 O18B N17B C14B 118.3(6) . . ?
 O18B N17B O19B 123.2(6) . . ?
 O19B N17B C14B 118.5(6) . . ?
 C22B C21B P2B 119.1(4) . . ?
 C22B C21B C26B 119.7(5) . . ?
 C26B C21B P2B 121.2(4) . . ?
 C21B C22B H22B 120.1 . . ?
 C21B C22B C23B 119.8(5) . . ?
 C23B C22B H22B 120.1 . . ?
 C22B C23B H23B 120.1 . . ?
 C24B C23B C22B 119.8(6) . . ?
 C24B C23B H23B 120.1 . . ?
 C23B C24B H24B 119.7 . . ?
 C25B C24B C23B 120.6(5) . . ?
 C25B C24B H24B 119.7 . . ?
 C24B C25B H25B 120.0 . . ?
 C24B C25B C26B 120.0(5) . . ?
 C26B C25B H25B 120.0 . . ?
 C21B C26B H26B 120.0 . . ?
 C25B C26B C21B 120.0(5) . . ?
 C25B C26B H26B 120.0 . . ?
 C32B C31B P2B 118.7(4) . . ?
 C36B C31B P2B 120.9(4) . . ?
 C36B C31B C32B 120.4(5) . . ?
 C31B C32B H32B 120.7 . . ?
 C33B C32B C31B 118.6(6) . . ?
 C33B C32B H32B 120.7 . . ?
 C32B C33B H33B 119.8 . . ?
 C34B C33B C32B 120.5(6) . . ?
 C34B C33B H33B 119.8 . . ?
 C33B C34B H34B 119.5 . . ?
 C33B C34B C35B 121.0(6) . . ?
 C35B C34B H34B 119.5 . . ?
 C34B C35B H35B 120.4 . . ?
 C36B C35B C34B 119.3(6) . . ?
 C36B C35B H35B 120.4 . . ?
 C31B C36B C35B 120.3(6) . . ?
 C31B C36B H36B 119.9 . . ?
 C35B C36B H36B 119.9 . . ?
 C42B C41B P2B 122.6(4) . . ?
 C42B C41B C46B 119.5(5) . . ?
 C46B C41B P2B 117.9(4) . . ?
 C41B C42B H42B 119.9 . . ?
 C43B C42B C41B 120.2(6) . . ?
 C43B C42B H42B 119.9 . . ?
 C42B C43B H43B 119.9 . . ?
 C44B C43B C42B 120.2(5) . . ?
 C44B C43B H43B 119.9 . . ?
 C43B C44B H44B 119.9 . . ?
 C43B C44B C45B 120.1(5) . . ?
 C45B C44B H44B 119.9 . . ?
 C44B C45B H45B 119.6 . . ?
 C44B C45B C46B 120.7(6) . . ?
 C46B C45B H45B 119.6 . . ?
 C41B C46B H46B 120.4 . . ?
 C45B C46B C41B 119.2(5) . . ?
 C45B C46B H46B 120.4 . . ?
 C4S O1S C2S 109.7(7) . . ?
 O1S C2S H2SA 111.3 . . ?
 O1S C2S H2SB 111.3 . . ?
 O1S C2S C3S 102.6(8) . . ?
 H2SA C2S H2SB 109.2 . . ?
 C3S C2S H2SA 111.3 . . ?
 C3S C2S H2SB 111.3 . . ?
 C2S C3S H3SA 109.5 . . ?
 C2S C3S H3SB 109.5 . . ?
 C2S C3S H3SC 109.5 . . ?
 H3SA C3S H3SB 109.5 . . ?
 H3SA C3S H3SC 109.5 . . ?
 H3SB C3S H3SC 109.5 . . ?
 O1S C4S H4SA 110.3 . . ?
 O1S C4S H4SB 110.3 . . ?
 O1S C4S C5S 106.9(7) . . ?
 H4SA C4S H4SB 108.6 . . ?
 C5S C4S H4SA 110.3 . . ?
 C5S C4S H4SB 110.3 . . ?
 C4S C5S H5SA 109.5 . . ?
 C4S C5S H5SB 109.5 . . ?
 C4S C5S H5SC 109.5 . . ?
 H5SA C5S H5SB 109.5 . . ?
 H5SA C5S H5SC 109.5 . . ?
 H5SB C5S H5SC 109.5 . . ?
 C4T O1T C2T 112.7(15) . . ?
 O1T C2T H2TA 109.9 . . ?
 O1T C2T H2TB 109.9 . . ?
 O1T C2T C3T 108.9(17) . . ?
 H2TA C2T H2TB 108.3 . . ?
 C3T C2T H2TA 109.9 . . ?
 C3T C2T H2TB 109.9 . . ?
 C2T C3T H3TA 109.5 . . ?
 C2T C3T H3TB 109.5 . . ?
 C2T C3T H3TC 109.5 . . ?
 H3TA C3T H3TB 109.5 . . ?
 H3TA C3T H3TC 109.5 . . ?
 H3TB C3T H3TC 109.5 . . ?
 O1T C4T H4TA 108.5 . . ?
 O1T C4T H4TB 108.5 . . ?
 O1T C4T C5T 115.1(12) . . ?
 H4TA C4T H4TB 107.5 . . ?
 C5T C4T H4TA 108.5 . . ?
 C5T C4T H4TB 108.5 . . ?
 C4T C5T H5TA 109.5 . . ?
 C4T C5T H5TB 109.5 . . ?
 C4T C5T H5TC 109.5 . . ?
 H5TA C5T H5TB 109.5 . . ?
 H5TA C5T H5TC 109.5 . . ?
 H5TB C5T H5TC 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 C11A C12A C13A C14A -0.6(7) . . . . ?
 C12A C11A C16A C15A 0.3(8) . . . . ?
 C12A C13A C14A C15A 1.0(8) . . . . ?
 C12A C13A C14A N17A 179.6(5) . . . . ?
 C13A C14A C15A C16A -0.7(8) . . . . ?
 C13A C14A N17A O18A -0.3(8) . . . . ?
 C13A C14A N17A O19A 177.0(5) . . . . ?
 C14A C15A C16A C11A 0.0(8) . . . . ?
 C15A C14A N17A O18A 178.4(6) . . . . ?
 C15A C14A N17A O19A -4.3(8) . . . . ?
 C16A C11A C12A C13A 0.0(7) . . . . ?
 N17A C14A C15A C16A -179.3(5) . . . . ?
 S1C C11C C12C C13C 175.2(4) . . . . ?
 S1C C11C C16C C15C -176.1(8) . . . . ?
 O2C S1C C11C C12C -92.5(5) . . . . ?
 O2C S1C C11C C16C 85.1(6) . . . . ?
 O3C S1C O2C I1A 63.3(2) . . . . ?
 O3C S1C C11C C12C 26.7(5) . . . . ?
 O3C S1C C11C C16C -155.7(6) . . . . ?
 O4C S1C O2C I1A -67.0(2) . . . . ?
 O4C S1C C11C C12C 148.2(4) . . . . ?
 O4C S1C C11C C16C -34.2(6) . . . . ?
 C11C S1C O2C I1A 178.2(2) . . . . ?
 C11C C12C C13C C14C -0.2(9) . . . . ?
 C12C C11C C16C C15C 1.6(12) . . . . ?
 C12C C13C C14C C15C 3.5(11) . . . . ?
 C12C C13C C14C C17C -178.7(7) . . . . ?
 C13C C14C C15C C16C -4.4(14) . . . . ?
 C14C C15C C16C C11C 1.9(15) . . . . ?
 C16C C11C C12C C13C -2.4(9) . . . . ?
 C17C C14C C15C C16C 177.9(9) . . . . ?
 S1D C11D C12D C13D 178.6(4) . . . . ?
 S1D C11D C16D C15D -178.1(5) . . . . ?
 O2D S1D O3D I1B -99.8(3) . . . . ?
 O2D S1D C11D C12D -66.5(4) . . . . ?
 O2D S1D C11D C16D 112.8(5) . . . . ?
 O3D S1D C11D C12D 51.2(4) . . . . ?
 O3D S1D C11D C16D -129.4(5) . . . . ?
 O4D S1D O3D I1B 30.2(4) . . . . ?
 O4D S1D C11D C12D 172.7(4) . . . . ?
 O4D S1D C11D C16D -7.9(5) . . . . ?
 C11D S1D O3D I1B 146.7(3) . . . . ?
 C11D C12D C13D C14D 0.0(8) . . . . ?
 C12D C11D C16D C15D 1.2(9) . . . . ?
 C12D C13D C14D C15D 0.3(8) . . . . ?
 C12D C13D C14D C17D 178.2(5) . . . . ?
 C13D C14D C15D C16D 0.1(10) . . . . ?
 C14D C15D C16D C11D -0.9(11) . . . . ?
 C16D C11D C12D C13D -0.7(8) . . . . ?
 C17D C14D C15D C16D -177.7(6) . . . . ?
 I1A C11A C12A C13A -179.4(4) . . . . ?
 I1A C11A C16A C15A 179.7(4) . . . . ?
 I1A C3A C4A O5A 165.0(4) . . . . ?
 I1A C3A C4A O6A -15.8(6) . . . . ?
 P2A C3A C4A O5A 6.7(7) . . . . ?
 P2A C3A C4A O6A -174.1(3) . . . . ?
 P2A C21A C22A C23A -176.4(4) . . . . ?
 P2A C21A C26A C25A 176.1(4) . . . . ?
 P2A C31A C32A C33A -179.3(5) . . . . ?
 P2A C31A C36A C35A 178.6(4) . . . . ?
 P2A C41A C42A C43A 173.6(4) . . . . ?
 P2A C41A C46A C45A -173.8(4) . . . . ?
 C3A P2A C21A C22A 90.3(4) . . . . ?
 C3A P2A C21A C26A -85.9(4) . . . . ?
 C3A P2A C31A C32A 168.4(4) . . . . ?
 C3A P2A C31A C36A -12.4(5) . . . . ?
 C3A P2A C41A C42A 168.3(4) . . . . ?
 C3A P2A C41A C46A -16.1(4) . . . . ?
 C3A C4A O6A C7A 175.4(5) . . . . ?
 O5A C4A O6A C7A -5.4(7) . . . . ?
 C21A P2A C3A I1A 27.8(3) . . . . ?
 C21A P2A C3A C4A -173.9(4) . . . . ?
 C21A P2A C31A C32A -73.0(5) . . . . ?
 C21A P2A C31A C36A 106.3(4) . . . . ?
 C21A P2A C41A C42A 47.2(4) . . . . ?
 C21A P2A C41A C46A -137.1(4) . . . . ?
 C21A C22A C23A C24A 0.1(9) . . . . ?
 C22A C21A C26A C25A -0.1(7) . . . . ?
 C22A C23A C24A C25A 0.5(9) . . . . ?
 C23A C24A C25A C26A -0.9(8) . . . . ?
 C24A C25A C26A C21A 0.7(8) . . . . ?
 C26A C21A C22A C23A -0.2(8) . . . . ?
 C31A P2A C3A I1A 145.4(2) . . . . ?
 C31A P2A C3A C4A -56.2(5) . . . . ?
 C31A P2A C21A C22A -29.4(5) . . . . ?
 C31A P2A C21A C26A 154.4(4) . . . . ?
 C31A P2A C41A C42A -68.5(4) . . . . ?
 C31A P2A C41A C46A 107.1(4) . . . . ?
 C31A C32A C33A C34A 2.7(9) . . . . ?
 C32A C31A C36A C35A -2.2(8) . . . . ?
 C32A C33A C34A C35A -5.8(9) . . . . ?
 C33A C34A C35A C36A 5.0(9) . . . . ?
 C34A C35A C36A C31A -1.0(9) . . . . ?
 C36A C31A C32A C33A 1.5(8) . . . . ?
 C41A P2A C3A I1A -92.8(3) . . . . ?
 C41A P2A C3A C4A 65.6(4) . . . . ?
 C41A P2A C21A C22A -145.6(4) . . . . ?
 C41A P2A C21A C26A 38.2(4) . . . . ?
 C41A P2A C31A C32A 43.2(5) . . . . ?
 C41A P2A C31A C36A -137.5(4) . . . . ?
 C41A C42A C43A C44A 0.3(7) . . . . ?
 C42A C41A C46A C45A 1.9(7) . . . . ?
 C42A C43A C44A C45A 1.6(7) . . . . ?
 C43A C44A C45A C46A -1.8(8) . . . . ?
 C44A C45A C46A C41A 0.0(7) . . . . ?
 C46A C41A C42A C43A -2.0(7) . . . . ?
 I1B C3B C4B O5B 175.6(3) . . . . ?
 I1B C3B C4B O6B -3.9(6) . . . . ?
 I1B C11B C12B C13B 178.8(6) . . . . ?
 I1B C11B C16B C15B -179.5(5) . . . . ?
 P2B C3B C4B O5B -0.5(6) . . . . ?
 P2B C3B C4B O6B -179.9(3) . . . . ?
 P2B C21B C22B C23B -179.6(4) . . . . ?
 P2B C21B C26B C25B -179.8(4) . . . . ?
 P2B C31B C32B C33B -178.5(4) . . . . ?
 P2B C31B C36B C35B 178.7(5) . . . . ?
 P2B C41B C42B C43B -177.9(4) . . . . ?
 P2B C41B C46B C45B 177.8(4) . . . . ?
 C3B P2B C21B C22B 82.6(5) . . . . ?
 C3B P2B C21B C26B -97.1(4) . . . . ?
 C3B P2B C31B C32B -169.0(4) . . . . ?
 C3B P2B C31B C36B 9.9(5) . . . . ?
 C3B P2B C41B C42B -141.5(4) . . . . ?
 C3B P2B C41B C46B 39.8(4) . . . . ?
 C3B C4B O6B C7B -175.9(4) . . . . ?
 O5B C4B O6B C7B 4.7(6) . . . . ?
 C11B C12B C13B C14B 1.3(11) . . . . ?
 C12B C11B C16B C15B 0.8(9) . . . . ?
 C12B C13B C14B C15B -0.6(12) . . . . ?
 C12B C13B C14B N17B -178.8(7) . . . . ?
 C13B C14B C15B C16B -0.1(11) . . . . ?
 C13B C14B N17B O18B -5.4(12) . . . . ?
 C13B C14B N17B O19B 174.6(7) . . . . ?
 C14B C15B C16B C11B 0.0(10) . . . . ?
 C15B C14B N17B O18B 176.3(9) . . . . ?
 C15B C14B N17B O19B -3.7(10) . . . . ?
 C16B C11B C12B C13B -1.4(10) . . . . ?
 N17B C14B C15B C16B 178.1(6) . . . . ?
 C21B P2B C3B I1B -0.3(4) . . . . ?
 C21B P2B C3B C4B 175.6(4) . . . . ?
 C21B P2B C31B C32B -49.5(4) . . . . ?
 C21B P2B C31B C36B 129.3(4) . . . . ?
 C21B P2B C41B C42B 97.9(4) . . . . ?
 C21B P2B C41B C46B -80.8(4) . . . . ?
 C21B C22B C23B C24B -1.7(9) . . . . ?
 C22B C21B C26B C25B 0.5(8) . . . . ?
 C22B C23B C24B C25B 2.6(9) . . . . ?
 C23B C24B C25B C26B -1.9(9) . . . . ?
 C24B C25B C26B C21B 0.3(8) . . . . ?
 C26B C21B C22B C23B 0.2(8) . . . . ?
 C31B P2B C3B I1B 116.7(3) . . . . ?
 C31B P2B C3B C4B -67.5(4) . . . . ?
 C31B P2B C21B C22B -39.4(5) . . . . ?
 C31B P2B C21B C26B 140.9(4) . . . . ?
 C31B P2B C41B C42B -16.1(5) . . . . ?
 C31B P2B C41B C46B 165.2(4) . . . . ?
 C31B C32B C33B C34B -0.9(8) . . . . ?
 C32B C31B C36B C35B -2.5(8) . . . . ?
 C32B C33B C34B C35B -0.9(10) . . . . ?
 C33B C34B C35B C36B 1.0(10) . . . . ?
 C34B C35B C36B C31B 0.7(10) . . . . ?
 C36B C31B C32B C33B 2.6(8) . . . . ?
 C41B P2B C3B I1B -120.5(3) . . . . ?
 C41B P2B C3B C4B 55.3(4) . . . . ?
 C41B P2B C21B C22B -155.7(4) . . . . ?
 C41B P2B C21B C26B 24.6(5) . . . . ?
 C41B P2B C31B C32B 66.9(4) . . . . ?
 C41B P2B C31B C36B -114.3(4) . . . . ?
 C41B C42B C43B C44B 0.0(9) . . . . ?
 C42B C41B C46B C45B -1.0(7) . . . . ?
 C42B C43B C44B C45B -0.7(9) . . . . ?
 C43B C44B C45B C46B 0.5(8) . . . . ?
 C44B C45B C46B C41B 0.3(8) . . . . ?
 C46B C41B C42B C43B 0.8(8) . . . . ?
 C2S O1S C4S C5S 174.6(8) . . . . ?
 C4S O1S C2S C3S 179.9(8) . . . . ?
 C2T O1T C4T C5T 164(2) . . . . ?
 C4T O1T C2T C3T -150(2) . . . . ?

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_olex2_exptl_crystal_mounting_method  'in fomblin film on a micromount'
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.444
_oxdiff_exptl_absorpt_empirical_full_min  0.797

