data_a150923b
_audit_creation_date               2019-05-21
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_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           'C76 H78 N10, 4(F6 P), 4(C2 H3 N)'
_chemical_formula_sum              'C84 H90 F24 N14 P4'
_chemical_formula_weight           1875.57
_chemical_melting_point            ?
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'
 'F' 'F' 0.0727 0.0534 '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'
 '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                     11.8507(5)
_cell_length_b                     12.4012(6)
_cell_length_c                     14.9512(5)
_cell_angle_alpha                  92.401(3)
_cell_angle_beta                   94.311(3)
_cell_angle_gamma                  107.344(4)
_cell_volume                       2086.65(15)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      5167
_cell_measurement_temperature      172.96(10)
_cell_measurement_theta_max        73.5960
_cell_measurement_theta_min        4.5200
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.797
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.89133
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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         block
_exptl_crystal_F_000               968
_exptl_crystal_size_max            0.25
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.14
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0378
_diffrn_reflns_av_unetI/netI       0.0559
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_number              14087
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          67.061
_diffrn_reflns_theta_max           67.061
_diffrn_reflns_theta_min           3.743
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        172.96(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2740
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -43.00   30.00   1.0000    9.5650
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -90.0000 73

#__ type_ start__ end____ width___ exp.time_
  2 omega  -88.00  -10.00   1.0000    9.5650
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega -110.00  -18.00   1.0000    9.5650
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega -109.00  -18.00   1.0000    9.5650
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
  5 omega   55.00   82.00   1.0000    9.5650
omega____ theta____ kappa____ phi______ frames
    -       43.1514 -125.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   47.00   89.00   1.0000   38.2600
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
  7 omega   50.00  104.00   1.0000   38.2600
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -94.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega   97.00  122.00   1.0000   38.2600
omega____ theta____ kappa____ phi______ frames
    -      106.0351 -125.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   63.00   90.00   1.0000   38.2600
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00   68.00   1.0000   38.2600
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
 11 omega   47.00   75.00   1.0000   38.2600
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
 12 omega   53.00   90.00   1.0000   38.2600
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
 13 omega   55.00  112.00   1.0000   38.2600
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -77.0000   90.0000 57

#__ type_ start__ end____ width___ exp.time_
 14 omega   45.00   72.00   1.0000   38.2600
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   36.00   81.00   1.0000   38.2600
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
 16 omega   89.00  178.00   1.0000   38.2600
omega____ theta____ kappa____ phi______ frames
    -      106.0351   30.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
 17 omega  113.00  176.00   1.0000   38.2600
omega____ theta____ kappa____ phi______ frames
    -      106.0351   45.0000  150.0000 63

#__ type_ start__ end____ width___ exp.time_
 18 omega   95.00  143.00   1.0000   38.2600
omega____ theta____ kappa____ phi______ frames
    -      106.0351  125.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
 19 omega   33.00   85.00   1.0000   38.2600
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 20 omega   26.00  107.00   1.0000   38.2600
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -94.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
 21 omega   35.00  106.00   1.0000   38.2600
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -94.0000   30.0000 71
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_UB_11        0.1229101000
_diffrn_orient_matrix_UB_12        0.0897550000
_diffrn_orient_matrix_UB_13        0.0063094000
_diffrn_orient_matrix_UB_21        0.0281395000
_diffrn_orient_matrix_UB_22        -0.0340356000
_diffrn_orient_matrix_UB_23        0.0950849000
_diffrn_orient_matrix_UB_31        0.0529821000
_diffrn_orient_matrix_UB_32        -0.0883224000
_diffrn_orient_matrix_UB_33        -0.0405638000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4683
_reflns_number_total               7439
_reflns_odcompleteness_completeness  99.85
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.907
_refine_diff_density_min           -0.636
_refine_diff_density_rms           0.075
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.048
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       579
_refine_ls_number_reflns           7439
_refine_ls_number_restraints       33
_refine_ls_R_factor_all            0.1117
_refine_ls_R_factor_gt             0.0754
_refine_ls_restrained_S_all        1.063
_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)+(0.1224P)²+0.8740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1986
_refine_ls_wR_factor_ref           0.2238
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F4' = P1-F4 = P1-F2 = P1-F3 = P1-F2' = P1-F2 = P1-F1' = P1-F1
 1.56 with sigma of 0.01
 P1-F1'
 1.56 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F1') \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F4') \\sim Ueq, Uanis(F4)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1') \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(F2) = Uanis(F3)
Uanis(F4) = Uanis(F4')
Uanis(F1) = Uanis(F1')
Uanis(F2) = Uanis(F2')
Uanis(F3') = Uanis(F3)
4. Others
 Sof(F1')=Sof(F2')=Sof(F3')=Sof(F4')=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 N3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C29(H29A,H29B), C31(H31A,H31B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C18(H18),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C35(H35), C36(H36),
  C37(H37), C38(H38)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C30(H30A,H30B,H30C), C42(H42A,H42B,H42C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 N1 N 0.7608(3) 0.1296(3) 0.9419(2) 0.0372(7) Uani 1 1 d . . . . .
 N2 N 0.6005(3) 0.1150(3) 0.8368(2) 0.0345(7) Uani 1 1 d . . . . .
 N3 N 0.5297(3) 0.3486(3) 0.70594(19) 0.0333(7) Uani 1 1 d . . . . .
 H3 H 0.5778 0.4283 0.7101 0.040 Uiso 1 1 calc R . . . .
 N4 N 0.4744(3) 0.5608(3) 0.7565(2) 0.0381(8) Uani 1 1 d . . . . .
 N5 N 0.6375(3) 0.7105(3) 0.7290(2) 0.0439(8) Uani 1 1 d . . . . .
 C1 C 0.9761(4) 0.1485(4) 0.9419(4) 0.0553(12) Uani 1 1 d . . . . .
 H1A H 0.9739 0.1526 0.8778 0.083 Uiso 1 1 calc GR . . . .
 H1B H 0.9601 0.0710 0.9563 0.083 Uiso 1 1 calc GR . . . .
 H1C H 1.0532 0.1918 0.9690 0.083 Uiso 1 1 calc GR . . . .
 C2 C 0.8827(4) 0.1963(4) 0.9776(3) 0.0513(11) Uani 1 1 d . . . . .
 H2A H 0.8891 0.1971 1.0427 0.062 Uiso 1 1 calc R . . . .
 H2B H 0.8978 0.2739 0.9612 0.062 Uiso 1 1 calc R . . . .
 C3 C 0.7058(3) 0.1687(3) 0.8776(3) 0.0351(8) Uani 1 1 d . . . . .
 H3A H 0.7444 0.2401 0.8593 0.042 Uiso 1 1 calc R . . . .
 C4 C 0.5394(4) 0.0025(3) 0.8591(3) 0.0355(8) Uani 1 1 d . . . . .
 C5 C 0.5960(4) -0.0411(3) 0.9293(3) 0.0375(9) Uani 1 1 d . . . . .
 C6 C 0.7065(4) 0.0215(3) 0.9739(3) 0.0378(9) Uani 1 1 d . . . . .
 C7 C 0.7588(4) -0.0216(4) 1.0432(3) 0.0469(10) Uani 1 1 d . . . . .
 H7 H 0.8305 0.0218 1.0735 0.056 Uiso 1 1 calc R . . . .
 C8 C 0.7036(5) -0.1311(4) 1.0678(3) 0.0531(12) Uani 1 1 d . . . . .
 H8 H 0.7397 -0.1608 1.1139 0.064 Uiso 1 1 calc R . . . .
 C9 C 0.5978(5) -0.1944(4) 1.0252(3) 0.0539(12) Uani 1 1 d . . . . .
 H9 H 0.5630 -0.2672 1.0425 0.065 Uiso 1 1 calc R . . . .
 C10 C 0.5392(4) -0.1522(3) 0.9550(3) 0.0446(10) Uani 1 1 d . . . . .
 C11 C 0.4289(4) -0.2135(3) 0.9096(3) 0.0501(11) Uani 1 1 d . . . . .
 H11 H 0.3902 -0.2858 0.9262 0.060 Uiso 1 1 calc R . . . .
 C12 C 0.3781(4) -0.1694(4) 0.8425(3) 0.0488(11) Uani 1 1 d . . . . .
 H12 H 0.3053 -0.2123 0.8135 0.059 Uiso 1 1 calc R . . . .
 C13 C 0.4326(4) -0.0591(3) 0.8149(3) 0.0417(9) Uani 1 1 d . . . . .
 H13 H 0.3970 -0.0297 0.7684 0.050 Uiso 1 1 calc R . . . .
 C14 C 0.5417(4) 0.1678(3) 0.7654(2) 0.0334(8) Uani 1 1 d . . . . .
 H14A H 0.4583 0.1516 0.7748 0.040 Uiso 1 1 calc R . . . .
 H14B H 0.5465 0.1332 0.7070 0.040 Uiso 1 1 calc R . . . .
 C15 C 0.5976(4) 0.2958(3) 0.7653(2) 0.0351(8) Uani 1 1 d . . . . .
 H15A H 0.6039 0.3291 0.8261 0.042 Uiso 1 1 calc R . . . .
 H15B H 0.6772 0.3115 0.7467 0.042 Uiso 1 1 calc R . . . .
 C16 C 0.4181(4) 0.3517(3) 0.7370(3) 0.0391(9) Uani 1 1 d . . . . .
 H16A H 0.3835 0.2832 0.7668 0.047 Uiso 1 1 calc R . . . .
 H16B H 0.3638 0.3537 0.6857 0.047 Uiso 1 1 calc R . . . .
 C17 C 0.4330(4) 0.4538(4) 0.8015(3) 0.0410(9) Uani 1 1 d . . . . .
 H17A H 0.3576 0.4488 0.8251 0.049 Uiso 1 1 calc R . . . .
 H17B H 0.4898 0.4538 0.8517 0.049 Uiso 1 1 calc R . . . .
 C18 C 0.5885(4) 0.6151(3) 0.7655(3) 0.0412(9) Uani 1 1 d . . . . .
 H18 H 0.6380 0.5839 0.8000 0.049 Uiso 1 1 calc R . . . .
 C19 C 0.5660(4) 0.7630(4) 0.6767(3) 0.0446(10) Uani 1 1 d . . . . .
 C20 C 0.4438(4) 0.7036(4) 0.6616(2) 0.0400(9) Uani 1 1 d . . . . .
 C21 C 0.3945(4) 0.5985(3) 0.6996(3) 0.0392(9) Uani 1 1 d . . . . .
 C22 C 0.2762(4) 0.5406(4) 0.6832(3) 0.0449(10) Uani 1 1 d . . . . .
 H22 H 0.2444 0.4728 0.7094 0.054 Uiso 1 1 calc R . . . .
 C23 C 0.2035(5) 0.5842(5) 0.6268(3) 0.0536(11) Uani 1 1 d . . . . .
 H23 H 0.1241 0.5426 0.6133 0.064 Uiso 1 1 calc R . . . .
 C24 C 0.2464(5) 0.6865(5) 0.5909(3) 0.0551(12) Uani 1 1 d . . . . .
 H24 H 0.1957 0.7154 0.5556 0.066 Uiso 1 1 calc R . . . .
 C25 C 0.3673(5) 0.7480(4) 0.6076(3) 0.0493(11) Uani 1 1 d . . . . .
 C26 C 0.4162(6) 0.8555(4) 0.5738(3) 0.0593(13) Uani 1 1 d . . . . .
 H26 H 0.3675 0.8882 0.5399 0.071 Uiso 1 1 calc R . . . .
 C27 C 0.5338(6) 0.9110(5) 0.5907(3) 0.0652(14) Uani 1 1 d . . . . .
 H27 H 0.5643 0.9811 0.5674 0.078 Uiso 1 1 calc R . . . .
 C28 C 0.6118(5) 0.8661(4) 0.6424(3) 0.0558(12) Uani 1 1 d . . . . .
 H28 H 0.6922 0.9056 0.6529 0.067 Uiso 1 1 calc R . . . .
 C29 C 0.7674(4) 0.7623(4) 0.7460(3) 0.0487(10) Uani 1 1 d . . . . .
 H29A H 0.7985 0.7945 0.6916 0.058 Uiso 1 1 calc R . . . .
 H29B H 0.8035 0.7036 0.7603 0.058 Uiso 1 1 calc R . . . .
 C30 C 0.8026(5) 0.8540(4) 0.8221(3) 0.0565(12) Uani 1 1 d . . . . .
 H30A H 0.7711 0.9144 0.8069 0.085 Uiso 1 1 calc GR . . . .
 H30B H 0.8876 0.8826 0.8316 0.085 Uiso 1 1 calc GR . . . .
 H30C H 0.7714 0.8229 0.8761 0.085 Uiso 1 1 calc GR . . . .
 C31 C 0.5232(4) 0.3135(3) 0.6094(2) 0.0355(8) Uani 1 1 d . . . . .
 H31A H 0.4559 0.2463 0.5945 0.043 Uiso 1 1 calc R . . . .
 H31B H 0.5947 0.2952 0.5969 0.043 Uiso 1 1 calc R . . . .
 C32 C 0.5098(3) 0.4089(3) 0.5521(2) 0.0337(8) Uani 1 1 d . . . . .
 C33 C 0.3994(3) 0.4060(3) 0.5089(2) 0.0337(8) Uani 1 1 d . . . . .
 C34 C 0.6105(3) 0.5012(3) 0.5433(2) 0.0333(8) Uani 1 1 d . . . . .
 C35 C 0.7258(4) 0.5062(4) 0.5840(3) 0.0412(9) Uani 1 1 d . . . . .
 H35 H 0.7336 0.4485 0.6195 0.049 Uiso 1 1 calc R . . . .
 C36 C 0.8233(4) 0.5929(4) 0.5720(3) 0.0463(10) Uani 1 1 d . . . . .
 H36 H 0.8972 0.5927 0.5978 0.056 Uiso 1 1 calc R . . . .
 C37 C 0.8146(4) 0.6836(4) 0.5210(3) 0.0470(10) Uani 1 1 d . . . . .
 H37 H 0.8824 0.7424 0.5130 0.056 Uiso 1 1 calc R . . . .
 C38 C 0.7076(4) 0.6850(4) 0.4837(3) 0.0417(9) Uani 1 1 d . . . . .
 H38 H 0.7030 0.7469 0.4522 0.050 Uiso 1 1 calc R . . . .
 P1 P 0.77556(10) 0.52739(9) 0.99598(7) 0.0431(3) Uani 1 1 d D . . . .
 F5 F 0.6342(2) 0.4786(3) 0.9831(2) 0.0688(8) Uani 1 1 d . . . . .
 F6 F 0.9156(2) 0.5735(2) 1.0088(2) 0.0662(8) Uani 1 1 d . . . . .
 F1 F 0.7806(4) 0.5928(4) 0.9088(3) 0.0782(12) Uani 0.770(3) 1 d D U P A 1
 F2 F 0.7846(4) 0.4180(3) 0.9430(3) 0.0663(7) Uani 0.770(3) 1 d D . P A 1
 F3 F 0.7708(4) 0.4648(3) 1.0879(2) 0.0663(7) Uani 0.770(3) 1 d D . P A 1
 F4 F 0.7643(4) 0.6344(3) 1.0533(4) 0.0856(15) Uani 0.770(3) 1 d D U P A 1
 F1' F 0.7630(14) 0.5149(15) 0.8882(5) 0.0782(12) Uani 0.230(3) 1 d D U P A 2
 F2' F 0.7883(13) 0.4042(8) 0.9871(10) 0.0663(7) Uani 0.230(3) 1 d D . P A 2
 F3' F 0.7891(12) 0.5638(13) 1.0892(9) 0.0663(7) Uani 0.230(3) 1 d . . P A 2
 F4' F 0.7608(13) 0.6444(8) 0.9673(12) 0.0856(15) Uani 0.230(3) 1 d D U P A 2
 P2 P 0.89539(13) 0.20644(12) 0.65762(9) 0.0581(4) Uani 1 1 d . . . . .
 F7 F 0.7599(3) 0.1917(4) 0.6302(3) 0.1078(14) Uani 1 1 d . . . . .
 F8 F 0.9279(5) 0.3230(4) 0.6110(3) 0.1211(16) Uani 1 1 d . . . . .
 F9 F 1.0294(4) 0.2248(5) 0.6833(3) 0.1165(16) Uani 1 1 d . . . . .
 F10 F 0.8613(5) 0.0930(4) 0.7057(3) 0.1272(18) Uani 1 1 d . . . . .
 F11 F 0.8910(3) 0.2722(3) 0.7502(2) 0.0871(10) Uani 1 1 d . . . . .
 F12 F 0.9008(4) 0.1449(5) 0.5653(3) 0.1149(16) Uani 1 1 d . . . . .
 N7 N 0.7230(6) -0.0687(5) 0.3448(5) 0.111(2) Uani 1 1 d . . . . .
 C41 C 0.8191(5) -0.0163(4) 0.3543(4) 0.0657(14) Uani 1 1 d . . . . .
 C42 C 0.9394(6) 0.0518(6) 0.3666(5) 0.0859(19) Uani 1 1 d . . . . .
 H42A H 0.9562 0.1014 0.3185 0.129 Uiso 1 1 calc GR . . . .
 H42B H 0.9901 0.0041 0.3668 0.129 Uiso 1 1 calc GR . . . .
 H42C H 0.9535 0.0960 0.4229 0.129 Uiso 1 1 calc GR . . . .
 N6 N 1.0525(5) 0.7459(5) 0.7874(4) 0.0783(14) Uani 1 1 d . . . . .
 C39 C 1.0252(5) 0.6491(6) 0.7917(3) 0.0617(13) Uani 1 1 d . . . . .
 C40 C 0.9918(6) 0.5282(5) 0.7959(4) 0.0724(15) Uani 1 1 d . . . . .
 H40A H 0.9166 0.4943 0.7617 0.109 Uiso 1 1 calc GR . . . .
 H40B H 0.9855 0.5095 0.8574 0.109 Uiso 1 1 calc GR . . . .
 H40C H 1.0509 0.4999 0.7714 0.109 Uiso 1 1 calc GR . . . .


_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
 N1 C2 1.480(6) . ?
 N1 C3 1.310(5) . ?
 N1 C6 1.424(5) . ?
 N2 C3 1.315(5) . ?
 N2 C4 1.433(5) . ?
 N2 C14 1.507(5) . ?
 N3 H3 0.9800 . ?
 N3 C15 1.456(5) . ?
 N3 C16 1.445(5) . ?
 N3 C31 1.479(5) . ?
 N4 C17 1.480(5) . ?
 N4 C18 1.312(6) . ?
 N4 C21 1.420(5) . ?
 N5 C18 1.315(6) . ?
 N5 C19 1.423(6) . ?
 N5 C29 1.479(6) . ?
 C1 H1A 0.9600 . ?
 C1 H1B 0.9600 . ?
 C1 H1C 0.9600 . ?
 C1 C2 1.521(7) . ?
 C2 H2A 0.9700 . ?
 C2 H2B 0.9700 . ?
 C3 H3A 0.9300 . ?
 C4 C5 1.416(6) . ?
 C4 C13 1.369(6) . ?
 C5 C6 1.408(6) . ?
 C5 C10 1.424(6) . ?
 C6 C7 1.374(6) . ?
 C7 H7 0.9300 . ?
 C7 C8 1.398(7) . ?
 C8 H8 0.9300 . ?
 C8 C9 1.359(7) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.419(7) . ?
 C10 C11 1.406(7) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.350(7) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.421(6) . ?
 C13 H13 0.9300 . ?
 C14 H14A 0.9700 . ?
 C14 H14B 0.9700 . ?
 C14 C15 1.527(5) . ?
 C15 H15A 0.9700 . ?
 C15 H15B 0.9700 . ?
 C16 H16A 0.9700 . ?
 C16 H16B 0.9700 . ?
 C16 C17 1.518(6) . ?
 C17 H17A 0.9700 . ?
 C17 H17B 0.9700 . ?
 C18 H18 0.9300 . ?
 C19 C20 1.411(6) . ?
 C19 C28 1.369(6) . ?
 C20 C21 1.422(6) . ?
 C20 C25 1.415(6) . ?
 C21 C22 1.369(6) . ?
 C22 H22 0.9300 . ?
 C22 C23 1.397(6) . ?
 C23 H23 0.9300 . ?
 C23 C24 1.368(7) . ?
 C24 H24 0.9300 . ?
 C24 C25 1.405(7) . ?
 C25 C26 1.418(7) . ?
 C26 H26 0.9300 . ?
 C26 C27 1.357(8) . ?
 C27 H27 0.9300 . ?
 C27 C28 1.413(7) . ?
 C28 H28 0.9300 . ?
 C29 H29A 0.9700 . ?
 C29 H29B 0.9700 . ?
 C29 C30 1.517(6) . ?
 C30 H30A 0.9600 . ?
 C30 H30B 0.9600 . ?
 C30 H30C 0.9600 . ?
 C31 H31A 0.9700 . ?
 C31 H31B 0.9700 . ?
 C31 C32 1.528(5) . ?
 C32 C33 1.405(5) . ?
 C32 C34 1.404(6) . ?
 C33 C34 1.446(5) 2_666 ?
 C33 C38 1.439(6) 2_666 ?
 C34 C33 1.446(5) 2_666 ?
 C34 C35 1.437(6) . ?
 C35 H35 0.9300 . ?
 C35 C36 1.353(6) . ?
 C36 H36 0.9300 . ?
 C36 C37 1.409(7) . ?
 C37 H37 0.9300 . ?
 C37 C38 1.351(6) . ?
 C38 C33 1.439(6) 2_666 ?
 C38 H38 0.9300 . ?
 P1 F5 1.595(3) . ?
 P1 F6 1.579(3) . ?
 P1 F1 1.559(4) . ?
 P1 F2 1.577(4) . ?
 P1 F3 1.603(4) . ?
 P1 F4 1.594(4) . ?
 P1 F1' 1.604(7) . ?
 P1 F2' 1.580(9) . ?
 P1 F3' 1.429(13) . ?
 P1 F4' 1.585(9) . ?
 P2 F7 1.581(4) . ?
 P2 F8 1.587(5) . ?
 P2 F9 1.552(4) . ?
 P2 F10 1.565(4) . ?
 P2 F11 1.589(4) . ?
 P2 F12 1.564(4) . ?
 N7 C41 1.125(8) . ?
 C41 C42 1.418(8) . ?
 C42 H42A 0.9600 . ?
 C42 H42B 0.9600 . ?
 C42 H42C 0.9600 . ?
 N6 C39 1.152(8) . ?
 C39 C40 1.438(9) . ?
 C40 H40A 0.9600 . ?
 C40 H40B 0.9600 . ?
 C40 H40C 0.9600 . ?

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 N1 C2 119.3(3) . . ?
 C3 N1 C6 120.5(3) . . ?
 C6 N1 C2 120.2(3) . . ?
 C3 N2 C4 119.9(3) . . ?
 C3 N2 C14 121.8(3) . . ?
 C4 N2 C14 118.3(3) . . ?
 C15 N3 H3 103.7 . . ?
 C15 N3 C31 114.7(3) . . ?
 C16 N3 H3 103.7 . . ?
 C16 N3 C15 114.5(3) . . ?
 C16 N3 C31 114.4(3) . . ?
 C31 N3 H3 103.7 . . ?
 C18 N4 C17 117.9(3) . . ?
 C18 N4 C21 121.1(4) . . ?
 C21 N4 C17 120.8(3) . . ?
 C18 N5 C19 120.3(4) . . ?
 C18 N5 C29 118.1(4) . . ?
 C19 N5 C29 121.6(4) . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 C2 C1 H1A 109.5 . . ?
 C2 C1 H1B 109.5 . . ?
 C2 C1 H1C 109.5 . . ?
 N1 C2 C1 112.2(4) . . ?
 N1 C2 H2A 109.2 . . ?
 N1 C2 H2B 109.2 . . ?
 C1 C2 H2A 109.2 . . ?
 C1 C2 H2B 109.2 . . ?
 H2A C2 H2B 107.9 . . ?
 N1 C3 N2 125.2(3) . . ?
 N1 C3 H3A 117.4 . . ?
 N2 C3 H3A 117.4 . . ?
 C5 C4 N2 116.0(3) . . ?
 C13 C4 N2 122.0(4) . . ?
 C13 C4 C5 122.0(4) . . ?
 C4 C5 C10 118.6(4) . . ?
 C6 C5 C4 122.1(3) . . ?
 C6 C5 C10 119.3(4) . . ?
 C5 C6 N1 116.2(3) . . ?
 C7 C6 N1 122.7(4) . . ?
 C7 C6 C5 121.2(4) . . ?
 C6 C7 H7 120.2 . . ?
 C6 C7 C8 119.6(5) . . ?
 C8 C7 H7 120.2 . . ?
 C7 C8 H8 119.6 . . ?
 C9 C8 C7 120.7(4) . . ?
 C9 C8 H8 119.6 . . ?
 C8 C9 H9 119.2 . . ?
 C8 C9 C10 121.5(4) . . ?
 C10 C9 H9 119.2 . . ?
 C9 C10 C5 117.7(4) . . ?
 C11 C10 C5 118.5(4) . . ?
 C11 C10 C9 123.8(4) . . ?
 C10 C11 H11 119.4 . . ?
 C12 C11 C10 121.2(4) . . ?
 C12 C11 H11 119.4 . . ?
 C11 C12 H12 119.1 . . ?
 C11 C12 C13 121.8(4) . . ?
 C13 C12 H12 119.1 . . ?
 C4 C13 C12 117.9(4) . . ?
 C4 C13 H13 121.0 . . ?
 C12 C13 H13 121.0 . . ?
 N2 C14 H14A 109.0 . . ?
 N2 C14 H14B 109.0 . . ?
 N2 C14 C15 113.1(3) . . ?
 H14A C14 H14B 107.8 . . ?
 C15 C14 H14A 109.0 . . ?
 C15 C14 H14B 109.0 . . ?
 N3 C15 C14 112.8(3) . . ?
 N3 C15 H15A 109.0 . . ?
 N3 C15 H15B 109.0 . . ?
 C14 C15 H15A 109.0 . . ?
 C14 C15 H15B 109.0 . . ?
 H15A C15 H15B 107.8 . . ?
 N3 C16 H16A 109.2 . . ?
 N3 C16 H16B 109.2 . . ?
 N3 C16 C17 112.1(3) . . ?
 H16A C16 H16B 107.9 . . ?
 C17 C16 H16A 109.2 . . ?
 C17 C16 H16B 109.2 . . ?
 N4 C17 C16 111.3(3) . . ?
 N4 C17 H17A 109.4 . . ?
 N4 C17 H17B 109.4 . . ?
 C16 C17 H17A 109.4 . . ?
 C16 C17 H17B 109.4 . . ?
 H17A C17 H17B 108.0 . . ?
 N4 C18 N5 124.3(4) . . ?
 N4 C18 H18 117.8 . . ?
 N5 C18 H18 117.8 . . ?
 C20 C19 N5 116.7(4) . . ?
 C28 C19 N5 122.5(4) . . ?
 C28 C19 C20 120.9(4) . . ?
 C19 C20 C21 121.4(4) . . ?
 C19 C20 C25 120.2(4) . . ?
 C25 C20 C21 118.4(4) . . ?
 N4 C21 C20 115.8(4) . . ?
 C22 C21 N4 123.3(4) . . ?
 C22 C21 C20 120.9(4) . . ?
 C21 C22 H22 120.2 . . ?
 C21 C22 C23 119.6(4) . . ?
 C23 C22 H22 120.2 . . ?
 C22 C23 H23 119.3 . . ?
 C24 C23 C22 121.5(5) . . ?
 C24 C23 H23 119.3 . . ?
 C23 C24 H24 120.1 . . ?
 C23 C24 C25 119.8(4) . . ?
 C25 C24 H24 120.1 . . ?
 C20 C25 C26 117.9(5) . . ?
 C24 C25 C20 119.8(4) . . ?
 C24 C25 C26 122.3(4) . . ?
 C25 C26 H26 119.9 . . ?
 C27 C26 C25 120.1(5) . . ?
 C27 C26 H26 119.9 . . ?
 C26 C27 H27 118.8 . . ?
 C26 C27 C28 122.5(5) . . ?
 C28 C27 H27 118.8 . . ?
 C19 C28 C27 118.3(5) . . ?
 C19 C28 H28 120.8 . . ?
 C27 C28 H28 120.8 . . ?
 N5 C29 H29A 109.0 . . ?
 N5 C29 H29B 109.0 . . ?
 N5 C29 C30 113.0(4) . . ?
 H29A C29 H29B 107.8 . . ?
 C30 C29 H29A 109.0 . . ?
 C30 C29 H29B 109.0 . . ?
 C29 C30 H30A 109.5 . . ?
 C29 C30 H30B 109.5 . . ?
 C29 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 N3 C31 H31A 109.7 . . ?
 N3 C31 H31B 109.7 . . ?
 N3 C31 C32 110.0(3) . . ?
 H31A C31 H31B 108.2 . . ?
 C32 C31 H31A 109.7 . . ?
 C32 C31 H31B 109.7 . . ?
 C33 C32 C31 121.3(3) . . ?
 C34 C32 C31 118.8(3) . . ?
 C34 C32 C33 119.9(3) . . ?
 C32 C33 C34 119.8(4) . 2_666 ?
 C32 C33 C38 122.8(4) . 2_666 ?
 C38 C33 C34 117.3(3) 2_666 2_666 ?
 C32 C34 C33 120.3(3) . 2_666 ?
 C32 C34 C35 121.8(4) . . ?
 C35 C34 C33 117.9(4) . 2_666 ?
 C34 C35 H35 119.3 . . ?
 C36 C35 C34 121.5(4) . . ?
 C36 C35 H35 119.3 . . ?
 C35 C36 H36 119.5 . . ?
 C35 C36 C37 120.9(4) . . ?
 C37 C36 H36 119.5 . . ?
 C36 C37 H37 120.0 . . ?
 C38 C37 C36 120.0(4) . . ?
 C38 C37 H37 120.0 . . ?
 C33 C38 H38 118.9 2_666 . ?
 C37 C38 C33 122.3(4) . 2_666 ?
 C37 C38 H38 118.9 . . ?
 F5 P1 F3 87.68(19) . . ?
 F5 P1 F1' 83.2(6) . . ?
 F6 P1 F5 179.01(18) . . ?
 F6 P1 F3 91.8(2) . . ?
 F6 P1 F4 91.5(2) . . ?
 F6 P1 F1' 96.8(6) . . ?
 F6 P1 F2' 87.5(6) . . ?
 F6 P1 F4' 94.0(6) . . ?
 F1 P1 F5 92.6(2) . . ?
 F1 P1 F6 87.9(2) . . ?
 F1 P1 F2 92.3(3) . . ?
 F1 P1 F3 177.7(3) . . ?
 F1 P1 F4 90.3(3) . . ?
 F2 P1 F5 89.9(2) . . ?
 F2 P1 F6 89.3(2) . . ?
 F2 P1 F3 90.0(2) . . ?
 F2 P1 F4 177.3(3) . . ?
 F4 P1 F5 89.3(2) . . ?
 F4 P1 F3 87.4(3) . . ?
 F2' P1 F5 91.6(6) . . ?
 F2' P1 F1' 83.7(8) . . ?
 F2' P1 F4' 159.6(8) . . ?
 F3' P1 F5 98.5(6) . . ?
 F3' P1 F6 81.7(6) . . ?
 F3' P1 F1' 167.5(9) . . ?
 F3' P1 F2' 108.6(9) . . ?
 F3' P1 F4' 91.7(9) . . ?
 F4' P1 F5 86.9(6) . . ?
 F4' P1 F1' 75.9(8) . . ?
 F7 P2 F8 88.6(3) . . ?
 F7 P2 F11 91.2(2) . . ?
 F8 P2 F11 89.5(2) . . ?
 F9 P2 F7 178.1(3) . . ?
 F9 P2 F8 89.6(3) . . ?
 F9 P2 F10 91.2(3) . . ?
 F9 P2 F11 88.6(2) . . ?
 F9 P2 F12 91.4(3) . . ?
 F10 P2 F7 90.6(3) . . ?
 F10 P2 F8 178.3(3) . . ?
 F10 P2 F11 88.9(2) . . ?
 F12 P2 F7 88.8(2) . . ?
 F12 P2 F8 88.9(3) . . ?
 F12 P2 F10 92.6(3) . . ?
 F12 P2 F11 178.4(3) . . ?
 N7 C41 C42 178.9(7) . . ?
 C41 C42 H42A 109.5 . . ?
 C41 C42 H42B 109.5 . . ?
 C41 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 N6 C39 C40 179.3(7) . . ?
 C39 C40 H40A 109.5 . . ?
 C39 C40 H40B 109.5 . . ?
 C39 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 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
 N1 C6 C7 C8 -176.4(4) . . . . ?
 N2 C4 C5 C6 -0.9(5) . . . . ?
 N2 C4 C5 C10 179.6(3) . . . . ?
 N2 C4 C13 C12 -179.3(4) . . . . ?
 N2 C14 C15 N3 -171.2(3) . . . . ?
 N3 C16 C17 N4 64.5(4) . . . . ?
 N3 C31 C32 C33 -102.1(4) . . . . ?
 N3 C31 C32 C34 77.7(4) . . . . ?
 N4 C21 C22 C23 179.6(4) . . . . ?
 N5 C19 C20 C21 2.3(5) . . . . ?
 N5 C19 C20 C25 -177.7(3) . . . . ?
 N5 C19 C28 C27 179.5(4) . . . . ?
 C2 N1 C3 N2 176.0(4) . . . . ?
 C2 N1 C6 C5 -173.3(4) . . . . ?
 C2 N1 C6 C7 5.5(6) . . . . ?
 C3 N1 C2 C1 -103.0(4) . . . . ?
 C3 N1 C6 C5 3.5(5) . . . . ?
 C3 N1 C6 C7 -177.8(4) . . . . ?
 C3 N2 C4 C5 3.6(5) . . . . ?
 C3 N2 C4 C13 -176.3(4) . . . . ?
 C3 N2 C14 C15 -16.4(5) . . . . ?
 C4 N2 C3 N1 -2.9(6) . . . . ?
 C4 N2 C14 C15 164.5(3) . . . . ?
 C4 C5 C6 N1 -2.5(5) . . . . ?
 C4 C5 C6 C7 178.7(4) . . . . ?
 C4 C5 C10 C9 179.7(4) . . . . ?
 C4 C5 C10 C11 -0.4(5) . . . . ?
 C5 C4 C13 C12 0.8(6) . . . . ?
 C5 C6 C7 C8 2.4(6) . . . . ?
 C5 C10 C11 C12 0.9(6) . . . . ?
 C6 N1 C2 C1 73.8(5) . . . . ?
 C6 N1 C3 N2 -0.8(6) . . . . ?
 C6 C5 C10 C9 0.1(5) . . . . ?
 C6 C5 C10 C11 -179.9(4) . . . . ?
 C6 C7 C8 C9 -1.3(7) . . . . ?
 C7 C8 C9 C10 -0.4(7) . . . . ?
 C8 C9 C10 C5 1.0(6) . . . . ?
 C8 C9 C10 C11 -179.0(4) . . . . ?
 C9 C10 C11 C12 -179.2(4) . . . . ?
 C10 C5 C6 N1 177.0(3) . . . . ?
 C10 C5 C6 C7 -1.8(6) . . . . ?
 C10 C11 C12 C13 -0.5(7) . . . . ?
 C11 C12 C13 C4 -0.3(6) . . . . ?
 C13 C4 C5 C6 179.1(4) . . . . ?
 C13 C4 C5 C10 -0.5(6) . . . . ?
 C14 N2 C3 N1 177.9(3) . . . . ?
 C14 N2 C4 C5 -177.2(3) . . . . ?
 C14 N2 C4 C13 2.9(5) . . . . ?
 C15 N3 C16 C17 85.3(4) . . . . ?
 C15 N3 C31 C32 -151.2(3) . . . . ?
 C16 N3 C15 C14 70.9(4) . . . . ?
 C16 N3 C31 C32 73.4(4) . . . . ?
 C17 N4 C18 N5 179.8(4) . . . . ?
 C17 N4 C21 C20 178.7(3) . . . . ?
 C17 N4 C21 C22 0.4(5) . . . . ?
 C18 N4 C17 C16 -97.1(4) . . . . ?
 C18 N4 C21 C20 -6.3(5) . . . . ?
 C18 N4 C21 C22 175.4(4) . . . . ?
 C18 N5 C19 C20 -4.4(5) . . . . ?
 C18 N5 C19 C28 175.6(4) . . . . ?
 C18 N5 C29 C30 -96.9(5) . . . . ?
 C19 N5 C18 N4 1.0(6) . . . . ?
 C19 N5 C29 C30 81.5(5) . . . . ?
 C19 C20 C21 N4 2.8(5) . . . . ?
 C19 C20 C21 C22 -178.8(4) . . . . ?
 C19 C20 C25 C24 178.3(4) . . . . ?
 C19 C20 C25 C26 -3.2(6) . . . . ?
 C20 C19 C28 C27 -0.6(7) . . . . ?
 C20 C21 C22 C23 1.3(6) . . . . ?
 C20 C25 C26 C27 2.3(7) . . . . ?
 C21 N4 C17 C16 78.1(4) . . . . ?
 C21 N4 C18 N5 4.6(6) . . . . ?
 C21 C20 C25 C24 -1.7(6) . . . . ?
 C21 C20 C25 C26 176.8(4) . . . . ?
 C21 C22 C23 C24 -3.4(7) . . . . ?
 C22 C23 C24 C25 2.8(7) . . . . ?
 C23 C24 C25 C20 -0.2(6) . . . . ?
 C23 C24 C25 C26 -178.6(4) . . . . ?
 C24 C25 C26 C27 -179.2(5) . . . . ?
 C25 C20 C21 N4 -177.2(3) . . . . ?
 C25 C20 C21 C22 1.2(6) . . . . ?
 C25 C26 C27 C28 -0.6(8) . . . . ?
 C26 C27 C28 C19 -0.3(7) . . . . ?
 C28 C19 C20 C21 -177.6(4) . . . . ?
 C28 C19 C20 C25 2.4(6) . . . . ?
 C29 N5 C18 N4 179.4(4) . . . . ?
 C29 N5 C19 C20 177.3(3) . . . . ?
 C29 N5 C19 C28 -2.8(6) . . . . ?
 C31 N3 C15 C14 -64.4(4) . . . . ?
 C31 N3 C16 C17 -139.3(3) . . . . ?
 C31 C32 C33 C34 178.7(3) . . . 2_666 ?
 C31 C32 C33 C38 0.7(5) . . . 2_666 ?
 C31 C32 C34 C33 -178.7(3) . . . 2_666 ?
 C31 C32 C34 C35 2.1(5) . . . . ?
 C32 C34 C35 C36 177.1(4) . . . . ?
 C33 C32 C34 C33 1.0(6) . . . 2_666 ?
 C33 C32 C34 C35 -178.1(3) . . . . ?
 C33 C34 C35 C36 -2.1(6) 2_666 . . . ?
 C34 C32 C33 C34 -1.0(6) . . . 2_666 ?
 C34 C32 C33 C38 -179.0(3) . . . 2_666 ?
 C34 C35 C36 C37 1.9(6) . . . . ?
 C35 C36 C37 C38 0.4(6) . . . . ?
 C36 C37 C38 C33 -2.5(6) . . . 2_666 ?


_olex2_submission_special_instructions  'No special instructions were received'
