data_tx555a_sq
_audit_creation_date               2019-04-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_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           '2(F6 P), C75 H66 O12, C12 H14 N2'
_chemical_formula_sum              'C87 H80 F12 N2 O12 P2'
_chemical_formula_weight           1635.47
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
_chemical_oxdiff_formula           CHONPF
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'
 '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             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     12.58890(10)
_cell_length_b                     23.8485(2)
_cell_length_c                     28.2505(2)
_cell_angle_alpha                  90
_cell_angle_beta                   94.4480(10)
_cell_angle_gamma                  90
_cell_volume                       8456.00(12)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      101698
_cell_measurement_temperature      169.99(12)
_cell_measurement_theta_max        71.8160
_cell_measurement_theta_min        2.4270
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.211
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.79284
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.285
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               3400
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0579
_diffrn_reflns_av_unetI/netI       0.0275
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.959
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         27
_diffrn_reflns_limit_k_min         -29
_diffrn_reflns_limit_l_max         34
_diffrn_reflns_limit_l_min         -32
_diffrn_reflns_number              243913
_diffrn_reflns_point_group_measured_fraction_full  0.986
_diffrn_reflns_point_group_measured_fraction_max  0.918
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           75.830
_diffrn_reflns_theta_min           2.428
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        169.99(12)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -20.00  10.00   0.50    1.29    --   14.00 103.00 -19.31   60
  2  ω     11.00  36.00   0.50    1.29    --   42.00  94.00 -59.24   50
  3  ω     29.00  73.00   0.50    1.29    --   54.00  82.00 -72.29   88
  4  ω     86.00 125.00   0.50    1.29    --   54.00  82.00 -72.29   78
  5  ω     72.00 120.00   0.50    1.29    --   47.20 133.00 -18.00   96
  6  ω     96.00 121.00   0.50    5.80    --  103.25 133.00 -18.00   50
  7  ω     66.00  91.00   0.50    1.29    --   54.00  80.00   8.65   50
  8  ω     66.00 130.00   0.50    1.29    --   58.00  77.00  51.13  128
  9  ω     76.00 104.00   0.50    5.80    --  103.25 136.00 159.00   56
 10  ω     89.00 114.00   0.50    1.29    --   62.00  80.00 175.32   50
 11  ω     70.00 120.00   0.50    1.29    --   47.20 136.00 159.00  100
 12  ω     76.00 126.00   0.50    1.29    --   54.00  80.00 134.66  100
 13  ω     43.00  69.00   0.50    1.29    --   66.00  78.00 -16.71   52
 14  ω     39.00  65.00   0.50    1.29    --   62.00  78.00  13.30   52
 15  ω     36.00  75.00   0.50    1.29    --   58.00  76.00 -20.44   78
 16  ω     38.00  74.00   0.50    1.29    --   47.20  19.00 -30.00   72
 17  ω     31.00  59.00   0.50    1.29    --   54.00  81.00-107.96   56
 18  ω     61.00  87.00   0.50    1.29    --   54.00  81.00-107.96   52
 19  ω     58.00  85.00   0.50    5.80    --   82.00  79.00 -97.91   54
 20  ω     42.00  74.00   0.50    1.29    --   66.00  79.00-160.79   64
 21  ω     32.00  81.00   0.50    1.29    --   54.00  77.00-173.35   98
 22  ω     31.00  59.00   0.50    1.29    --   54.00  79.00-121.17   56
 23  ω     17.00  42.00   0.50    1.29    --   46.00  91.00-173.66   50
 24  ω     14.00  42.00   0.50    1.29    --   42.00  88.00-151.95   56
 25  ω     39.00  65.00   0.50    1.29    --   62.00  78.00 -57.01   52
 26  ω     30.00  56.00   0.50    1.29    --   54.00  80.00   8.65   52
 27  ω     35.00  62.00   0.50    1.29    --   58.00  77.00  51.13   54
 28  ω     42.00  84.00   0.50    1.29    --   66.00  80.00  63.52   84
 29  ω     42.00  69.00   0.50    1.29    --   66.00  79.00 136.46   54
 30  ω     38.00  65.00   0.50    1.29    --   62.00  80.00 175.32   54
 31  ω     26.00  54.00   0.50    1.29    --   50.00  81.00 105.21   56
 32  ω     30.00  68.00   0.50    1.29    --   54.00  80.00 134.66   76
 33  ω     17.00  42.00   0.50    1.29    --   46.00  90.00 153.34   50
 34  ω      9.00  43.00   0.50    1.29    --   38.00  91.00 102.80   68
 35  ω     -5.00  29.00   0.50    1.29    --   26.00  96.00  50.99   68
 36  ω     16.00  44.00   0.50    1.29    --   46.00  92.00  -7.23   56
 37  ω    -36.00 -10.00   0.50    1.29    --   10.00 124.00 156.31   52
 38  ω    -42.00 -13.00   0.50    1.29    --    6.00 128.00  94.62   58
 39  ω   -101.00 -16.00   0.50    1.29    --  -47.20 136.00 159.00  170
 40  ω    -99.00 -15.00   0.50    1.29    --  -47.20 133.00 -18.00  168
 41  ω   -123.00 -39.00   0.50    5.80    --  -99.00 133.00 -18.00  168
 42  ω   -112.00 -28.00   0.50    5.80    --  -99.00  77.00-180.00  168
 43  ω    -98.00 -52.00   0.50    5.80    --  -74.00 -74.00-152.42   92
 44  ω    -71.00 -45.00   0.50    1.29    --  -70.00 -83.00 -89.44   52
 45  ω    -76.00 -50.00   0.50    5.80    --  -74.00 -81.00 -14.43   52
 46  ω    -77.00 -50.00   0.50    5.80    --  -74.00 -82.00  29.89   54
 47  ω    -74.00 -36.00   0.50    1.29    --  -62.00 -83.00  78.90   76
 48  ω    -71.00 -45.00   0.50    1.29    --  -70.00 -81.00 119.94   52
 49  ω    -75.00 -49.00   0.50    5.80    --  -74.00 -82.00 154.83   52
 50  ω    -78.00 -49.00   0.50    5.80    --  -74.00 -82.00 111.41   58
 51  ω    -86.00 -50.00   0.50    5.80    --  -74.00 -79.00  71.88   72
 52  ω    -83.00 -49.00   0.50    5.80    --  -74.00 -82.00  41.71   68
 53  ω    -91.00 -57.00   0.50    5.80    --  -82.00 -81.00  -8.94   68
 54  ω    -83.00 -53.00   0.50    5.80    --  -78.00 -82.00 -56.11   60
 55  ω    -95.00 -57.00   0.50    5.80    --  -82.00 -81.00 -36.42   76
 56  ω    -86.00 -60.00   0.50    5.80    --  -86.00 -83.00 -11.81   52
 57  ω    -91.00 -56.00   0.50    5.80    --  -82.00 -83.00  21.88   70
 58  ω    -86.00 -60.00   0.50    5.80    --  -86.00 -83.00  86.43   52
 59  ω    -89.00 -56.00   0.50    5.80    --  -82.00 -83.00 120.45   66
 60  ω    -84.00 -57.00   0.50    5.80    --  -82.00 -81.00 166.06   54
 61  ω    -86.00 -60.00   0.50    5.80    --  -86.00 -83.00 111.66   52
 62  ω    -91.00 -65.00   0.50    5.80    --  -90.00 -82.00  49.60   52
 63  ω    -93.00 -60.00   0.50    5.80    --  -86.00 -83.00  72.49   66
 64  ω    -93.00 -67.00   0.50    5.80    --  -90.00 -76.00 122.41   52
 65  ω   -102.00 -76.00   0.50    5.80    --  -99.00 -76.00  67.81   52
 66  ω   -113.00 -68.00   0.50    5.80    --  -90.00 -75.00 143.33   90
 67  ω   -120.00 -64.00   0.50    1.29    --  -47.20-136.00  95.00  112
 68  ω   -101.00 -76.00   0.50    5.80    --  -99.00 -78.00  -7.73   50
 69  ω    -90.00 -64.00   0.50    5.80    --  -90.00 -83.00 -60.52   52
 70  ω    -88.00 -61.00   0.50    5.80    --  -86.00 -82.00-110.53   54
 71  ω    -79.00 -53.00   0.50    5.80    --  -78.00 -82.00-179.50   52
 72  ω    -94.00 -60.00   0.50    5.80    --  -86.00 -83.00-130.02   68
 73  ω   -100.00 -52.00   0.50    5.80    --  -78.00 -83.00-105.88   96
 74  ω    -94.00 -67.00   0.50    5.80    --  -90.00 -76.00-170.45   54
 75  ω   -101.00 -56.00   0.50    5.80    --  -78.00 -74.00-178.90   90
 76  ω   -107.00 -73.00   0.50    5.80    --  -99.00 -83.00-100.72   68
 77  ω   -120.00 -66.00   0.50    1.29    --  -47.20-133.00 -86.00  108
 78  ω     37.00 109.00   0.50    5.80    --  103.25 -45.00-120.00  144
 79  ω     49.00 122.00   0.50    5.80    --  103.25-133.00 -86.00  146
 80  ω     64.00 116.00   0.50    5.80    --  103.25-125.00  30.00  104
 81  ω     77.00 116.00   0.50    5.80    --  103.25 -45.00  60.00   78
 82  ω     54.00  95.00   0.50    5.80    --  103.25-136.00  95.00   82
 83  ω     32.00 101.00   0.50    5.80    --  103.25 -61.00  60.00  138
 84  ω     35.00  72.00   0.50    5.80    --  103.25 -45.00  60.00   74
 85  ω     23.00 101.00   0.50    1.29    --   47.20-136.00  95.00  156
 86  ω     21.00  99.00   0.50    1.29    --   47.20-133.00 -86.00  156
 87  ω     39.00 119.00   0.50    5.80    --  103.25 -61.00-120.00  160
 88  ω   -125.00 -26.00   0.50    5.80    --  -99.00 136.00 159.00  198
 89  ω   -123.00 -81.00   0.50    5.80    --  -99.00 -64.00  -1.57   84
 90  ω   -147.00-122.00   0.50    5.80    --  -90.00 -76.00 122.41   50
 91  ω   -159.00 -91.00   0.50    5.80    --  -86.00 -83.00 111.66  136
 92  ω   -143.00 -74.00   0.50    5.80    --  -98.00 -79.00  50.58  138
 93  ω   -139.00-113.00   0.50    5.80    --  -90.00 -83.00 -60.52   52
 94  ω   -144.00 -71.00   0.50    5.80    --  -94.00 -76.00 -39.32  146
 95  ω   -139.00-110.00   0.50    5.80    --  -99.00 -78.00  -7.73   58
 96  ω   -161.00-107.00   0.50    5.80    --  -90.00 -82.00  49.60  108
 97  ω   -164.00-138.00   0.50    5.80    --  -99.00 -64.00  -1.57   52
 98  ω   -166.00 -73.00   0.50    5.80    --  -94.00 -74.00 -28.64  186
 99  ω   -146.00-104.00   0.50    5.80    --  -74.00 -74.00-152.42   84
100  ω   -158.00-119.00   0.50    5.80    --  -86.00 -83.00-138.83   78
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0873323000
_diffrn_orient_matrix_UB_12        0.0157247000
_diffrn_orient_matrix_UB_13        -0.0329478000
_diffrn_orient_matrix_UB_21        0.0774541000
_diffrn_orient_matrix_UB_22        0.0124015000
_diffrn_orient_matrix_UB_23        0.0436679000
_diffrn_orient_matrix_UB_31        0.0379805000
_diffrn_orient_matrix_UB_32        -0.0613990000
_diffrn_orient_matrix_UB_33        0.0003758000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage           0.870
_reflns_Friedel_fraction_full      0.973
_reflns_Friedel_fraction_max       0.876
_reflns_number_gt                  26183
_reflns_number_total               32345
_reflns_odcompleteness_completeness  99.95
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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           0.980
_refine_diff_density_min           -0.517
_refine_diff_density_rms           0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 10592 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.036(9)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.643
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       2148
_refine_ls_number_reflns           32345
_refine_ls_number_restraints       241
_refine_ls_R_factor_all            0.0901
_refine_ls_R_factor_gt             0.0783
_refine_ls_restrained_S_all        1.721
_refine_ls_shift/su_max            0.008
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2105
_refine_ls_wR_factor_ref           0.2189
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O12A-C75A = O12B-C75B = O11B-C74B = O11A-C70A = O11B-C70A
 1.46 with sigma of 0.01
 C75B-C74B = C75A-C74A
 1.54 with sigma of 0.01
 O8-C49
 1.43 with sigma of 0.01
 O8B-C49A = O8A-C49A = O10B-C58A = O10A-C58A = O0AA-C49 = C25A-H25A = O6A-C47A
 1.47 with sigma of 0.01
 F17-F16
 2.2 with sigma of 0.02
3. Rigid bond restraints
 O12B, C75B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O9, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O11A \\sim C74A \\sim C75A \\sim O12A \\sim O11B \\sim C74B \\sim C75B \\sim
O12B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
O8A \\sim C48A \\sim C49A \\sim O8B: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
O8 \\sim C49 \\sim O0AA: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
O10A \\sim C58A \\sim O10B: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O8) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(O0AA) \\sim Ueq, Uanis(O10A)
\\sim Ueq, Uanis(C58A) \\sim Ueq, Uanis(O10B) \\sim Ueq, Uanis(O8A) \\sim Ueq,
Uanis(C48A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(O8B) \\sim Ueq, Uanis(O11A)
\\sim Ueq, Uanis(C74A) \\sim Ueq, Uanis(C75A) \\sim Ueq, Uanis(O12A) \\sim Ueq,
Uanis(O11B) \\sim Ueq, Uanis(C74B) \\sim Ueq, Uanis(C75B) \\sim Ueq,
Uanis(O12B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(O11B)=Sof(C74B)=Sof(H74C)=Sof(H74D)=Sof(C75B)=Sof(H75C)=Sof(H75D)=
 Sof(O12B)=Sof(H12C)=1-FVAR(1)
 Sof(O11A)=Sof(C74A)=Sof(H74A)=Sof(H74B)=Sof(C75A)=Sof(H75A)=Sof(H75B)=
 Sof(O12A)=Sof(H12B)=FVAR(1)
 Sof(H49G)=Sof(H49H)=Sof(O0AA)=Sof(H0AA)=1-FVAR(2)
 Sof(O8)=Sof(H8)=Sof(H49E)=Sof(H49F)=FVAR(2)
 Sof(H58C)=Sof(H58D)=Sof(O10B)=Sof(H10C)=1-FVAR(3)
 Sof(O10A)=Sof(H10A)=Sof(H58A)=Sof(H58B)=FVAR(3)
 Sof(H49C)=Sof(H49D)=Sof(O8B)=Sof(H8B)=1-FVAR(4)
 Sof(O8A)=Sof(H8A)=Sof(H49A)=Sof(H49B)=FVAR(4)
6.a Riding coordinates:
 O4A(H4A), O6A(H6A), O8A(H8A), O8(H8), O10(H10), O12A(H12B), O12B(H12C),
 O0AA(H0AA), O10B(H10C), O8B(H8B)
6.b Ternary CH refined with riding coordinates:
 C7A(H7A), C14A(H14A), C32A(H32A), C35A(H35A), C59A(H59A), C62A(H62A), C7(H7),
 C14(H14), C32(H32), C35(H35), C59(H59), C62(H62)
6.c Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C22A(H22A,H22B), C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,
 H25B), C46A(H46A,H46B), C47A(H47A,H47B), C48A(H48A,H48B), C49A(H49A,H49B),
 C49A(H49C,H49D), C50A(H50A,H50B), C57A(H57A,H57B), C58A(H58A,H58B), C58A(H58C,
 H58D), C73A(H73A,H73B), C74A(H74A,H74B), C75A(H75A,H75B), C21(H21C,H21D),
 C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D), C25(H25C,H25D), C46(H46C,H46D),
  C47(H47C,H47D), C48(H48C,H48D), C49(H49E,H49F), C49(H49G,H49H), C50(H50C,
 H50D), C57(H57C,H57D), C58(H58E,H58F), C73(H73C,H73D), C74(H74E,H74F),
 C75(H75E,H75F), C74B(H74C,H74D), C75B(H75C,H75D)
6.d Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C6A(H6AA), C9A(H9A), C10A(H10B), C11A(H11A), C12A(H12A), C16A(H16A),
  C19A(H19A), C28A(H28A), C31A(H31A), C36A(H36A), C37A(H37A), C38A(H38A),
 C39A(H39A), C41A(H41A), C44A(H44A), C52A(H52A), C55A(H55A), C65A(H65A),
 C66A(H66A), C67A(H67A), C68A(H68A), C69A(H69A), C72A(H72A), C77A(H77A),
 C78A(H78A), C80A(H80A), C81A(H81A), C83A(H83A), C84A(H84A), C85A(H85A),
 C86A(H86A), C3(H3), C6(H6B), C9(H9), C10(H10D), C11(H11), C12(H12D), C16(H16),
 C19(H19), C28(H28), C31(H31), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
  C44(H44), C52(H52), C55(H55), C65(H65), C66(H66), C67(H67), C68(H68),
 C69(H69), C72(H72), C77(H77), C78(H78), C80(H80), C81(H81), C83(H83), C84(H84),
  C85(H85), C86(H86)
6.e Idealised Me refined as rotating group:
 C76A(H76A,H76B,H76C), C87A(H87A,H87B,H87C), C76(H76D,H76E,H76F), C87(H87D,
 H87E,H87F)
6.f Idealised tetrahedral OH refined as rotating group:
 O2A(H2A), O10A(H10A), O2(H2), O4(H4), O6(H6), O12(H12)
;
_atom_sites_solution_hydrogens     mixed
_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
 P1 P 0.38595(17) 0.73267(12) 0.39844(7) 0.1018(7) Uani 1 1 d . . . . .
 F7 F 0.3604(8) 0.7364(5) 0.3446(2) 0.184(3) Uani 1 1 d . . . . .
 F8 F 0.4429(6) 0.7891(4) 0.4090(4) 0.188(4) Uani 1 1 d . . . . .
 F9 F 0.4106(5) 0.7188(4) 0.4533(2) 0.156(3) Uani 1 1 d . . . . .
 F10 F 0.3396(6) 0.6721(3) 0.3932(3) 0.164(3) Uani 1 1 d . . . . .
 F11 F 0.5010(5) 0.7103(5) 0.3901(3) 0.193(4) Uani 1 1 d . . . . .
 F12 F 0.2720(5) 0.7518(3) 0.4090(2) 0.140(2) Uani 1 1 d . . . . .
 P2 P 0.0906(2) 0.45501(12) 0.86315(16) 0.1491(14) Uani 1 1 d . . . . .
 F1 F 0.1944(9) 0.4393(7) 0.8459(8) 0.295(8) Uani 1 1 d . . . . .
 F2 F 0.1596(11) 0.4668(6) 0.9072(7) 0.310(10) Uani 1 1 d . . . . .
 F3 F 0.0988(6) 0.5183(4) 0.8517(5) 0.239(6) Uani 1 1 d . . . . .
 F4 F -0.0230(6) 0.4694(5) 0.8852(3) 0.189(4) Uani 1 1 d . . . . .
 F5 F 0.0281(11) 0.4486(5) 0.8162(4) 0.253(6) Uani 1 1 d . . . . .
 F6 F 0.0796(8) 0.3946(4) 0.8801(5) 0.252(7) Uani 1 1 d . . . . .
 P3 P 0.2927(3) 0.45505(12) 0.39073(13) 0.1292(10) Uani 1 1 d . . . . .
 F13 F 0.4128(9) 0.4364(5) 0.4100(6) 0.241(6) Uani 1 1 d . . . . .
 F14 F 0.3332(16) 0.4605(6) 0.3399(6) 0.305(9) Uani 1 1 d . . . . .
 F15 F 0.2700(13) 0.3968(5) 0.3952(11) 0.428(17) Uani 1 1 d . . . . .
 F16 F 0.1805(8) 0.4749(5) 0.3735(5) 0.223(5) Uani 1 1 d D . . . .
 F17 F 0.2532(19) 0.4613(10) 0.4377(7) 0.439(18) Uani 1 1 d D . . . .
 F18 F 0.3251(7) 0.5138(5) 0.4021(6) 0.264(8) Uani 1 1 d . . . . .
 P4 P 1.1706(3) 0.29551(18) 0.11090(14) 0.1473(12) Uani 1 1 d . . . . .
 F19 F 1.1134(9) 0.3558(4) 0.0959(3) 0.203(4) Uani 1 1 d . . . . .
 F20 F 1.0467(8) 0.2747(5) 0.1037(5) 0.238(6) Uani 1 1 d . . . . .
 F21 F 1.1774(8) 0.2865(6) 0.0578(3) 0.217(5) Uani 1 1 d . . . . .
 F22 F 1.1613(7) 0.3115(6) 0.1639(3) 0.211(5) Uani 1 1 d . . . . .
 F23 F 1.2871(8) 0.3205(5) 0.1138(5) 0.242(6) Uani 1 1 d . . . . .
 F24 F 1.2196(11) 0.2402(5) 0.1227(7) 0.277(7) Uani 1 1 d . . . . .
 O1A O 0.4239(3) 0.26458(16) -0.04258(13) 0.0641(9) Uani 1 1 d . . . . .
 O2A O 0.2979(5) 0.3494(3) -0.0853(2) 0.118(2) Uani 1 1 d . . . . .
 H2A H 0.255706 0.366764 -0.103396 0.176 Uiso 1 1 calc GR . . . .
 O3A O 0.8668(3) 0.39695(18) 0.20550(15) 0.0729(10) Uani 1 1 d . . . . .
 O4A O 1.0199(6) 0.4766(3) 0.1958(3) 0.148(3) Uani 1 1 d . . . . .
 H4A H 1.072227 0.497117 0.198477 0.222 Uiso 1 1 d R . . . .
 O5A O 0.4606(3) 0.4549(2) 0.19788(17) 0.0795(11) Uani 1 1 d . . . . .
 O6A O 0.2953(8) 0.4896(5) 0.1228(5) 0.195(5) Uani 1 1 d D . . . .
 H6A H 0.249814 0.478817 0.102443 0.292 Uiso 1 1 d R . . . .
 O7A O 0.8547(5) 0.5943(2) -0.02327(16) 0.0913(14) Uani 1 1 d . . . . .
 O8A O 1.0667(15) 0.5769(10) -0.0562(7) 0.266(10) Uani 0.85(2) 1 d D U P A 1
 H8A H 1.048462 0.549113 -0.071810 0.399 Uiso 0.85(2) 1 d R . P A 1
 O9A O 0.4415(4) 0.5791(2) -0.03962(17) 0.0899(13) Uani 1 1 d . . . . .
 O10A O 0.338(2) 0.5608(10) 0.0481(6) 0.222(10) Uani 0.66(3) 1 d D U P B 1
 H10A H 0.320199 0.577510 0.071579 0.332 Uiso 0.66(3) 1 calc GR . P B 1
 O11A O 0.8404(13) 0.2870(8) -0.0658(6) 0.097(5) Uani 0.450(13) 1 d D U P C 1
 N1A N 0.4303(8) 0.4178(4) 0.0263(4) 0.137(3) Uani 1 1 d . . . . .
 N2A N 0.9687(11) 0.4688(6) 0.0427(8) 0.183(5) Uani 1 1 d . . . . .
 C1A C 0.4987(5) 0.2566(2) -0.00485(18) 0.0577(12) Uani 1 1 d . . . . .
 C2A C 0.6014(5) 0.2448(2) -0.01622(18) 0.0583(12) Uani 1 1 d . . . . .
 C3A C 0.6798(5) 0.2367(2) 0.02000(18) 0.0592(12) Uani 1 1 d . . . . .
 H3A H 0.749243 0.229582 0.012575 0.071 Uiso 1 1 calc R . . . .
 C4A C 0.6573(5) 0.2390(2) 0.06761(18) 0.0606(12) Uani 1 1 d . . . . .
 C5A C 0.5558(5) 0.2508(2) 0.07850(18) 0.0590(12) Uani 1 1 d . . . . .
 C6A C 0.4746(5) 0.2603(2) 0.04290(18) 0.0580(12) Uani 1 1 d . . . . .
 H6AA H 0.405975 0.268915 0.050568 0.070 Uiso 1 1 calc R . . . .
 C7A C 0.7329(5) 0.2283(2) 0.11116(19) 0.0639(13) Uani 1 1 d . . . . .
 H7A H 0.805789 0.219588 0.103619 0.077 Uiso 1 1 calc R . . . .
 C8A C 0.6804(6) 0.1811(2) 0.1382(2) 0.0723(16) Uani 1 1 d . . . . .
 C9A C 0.7242(8) 0.1300(3) 0.1506(2) 0.089(2) Uani 1 1 d . . . . .
 H9A H 0.793527 0.121979 0.143648 0.107 Uiso 1 1 calc R . . . .
 C10A C 0.6669(9) 0.0906(3) 0.1733(2) 0.098(2) Uani 1 1 d . . . . .
 H10B H 0.697244 0.056102 0.181589 0.118 Uiso 1 1 calc R . . . .
 C11A C 0.5630(10) 0.1027(3) 0.1838(2) 0.110(3) Uani 1 1 d . . . . .
 H11A H 0.523216 0.076522 0.199236 0.132 Uiso 1 1 calc R . . . .
 C12A C 0.5199(7) 0.1546(3) 0.1707(2) 0.086(2) Uani 1 1 d . . . . .
 H12A H 0.450656 0.163188 0.177445 0.103 Uiso 1 1 calc R . . . .
 C13A C 0.5774(6) 0.1928(2) 0.14821(18) 0.0724(16) Uani 1 1 d . . . . .
 C14A C 0.5400(5) 0.2513(2) 0.13142(17) 0.0604(12) Uani 1 1 d . . . . .
 H14A H 0.466986 0.260189 0.138651 0.072 Uiso 1 1 calc R . . . .
 C15A C 0.6229(4) 0.2922(2) 0.15306(18) 0.0577(11) Uani 1 1 d . . . . .
 C16A C 0.6033(4) 0.3388(2) 0.18065(17) 0.0540(11) Uani 1 1 d . . . . .
 H16A H 0.533746 0.347310 0.187112 0.065 Uiso 1 1 calc R . . . .
 C17A C 0.6863(4) 0.37272(19) 0.19863(16) 0.0524(10) Uani 1 1 d . . . . .
 C18A C 0.7902(5) 0.3600(2) 0.18728(18) 0.0604(12) Uani 1 1 d . . . . .
 C19A C 0.8108(5) 0.3133(2) 0.1597(2) 0.0637(13) Uani 1 1 d . . . . .
 H19A H 0.879927 0.304801 0.152635 0.076 Uiso 1 1 calc R . . . .
 C20A C 0.7255(5) 0.2797(2) 0.14280(19) 0.0624(12) Uani 1 1 d . . . . .
 C21A C 0.3143(5) 0.2721(3) -0.0344(2) 0.0762(16) Uani 1 1 d . . . . .
 H21A H 0.307552 0.298135 -0.008449 0.091 Uiso 1 1 calc R . . . .
 H21B H 0.283001 0.236566 -0.026173 0.091 Uiso 1 1 calc R . . . .
 C22A C 0.2590(6) 0.2946(3) -0.0789(3) 0.0896(19) Uani 1 1 d . . . . .
 H22A H 0.273531 0.271061 -0.105669 0.107 Uiso 1 1 calc R . . . .
 H22B H 0.182627 0.295400 -0.076351 0.107 Uiso 1 1 calc R . . . .
 C23A C 0.9726(5) 0.3813(3) 0.2038(3) 0.0783(16) Uani 1 1 d . . . . .
 H23A H 0.989439 0.375753 0.171172 0.094 Uiso 1 1 calc R . . . .
 H23B H 0.986976 0.346820 0.221260 0.094 Uiso 1 1 calc R . . . .
 C24A C 1.0374(7) 0.4291(4) 0.2263(4) 0.103(2) Uani 1 1 d . . . . .
 H24A H 1.014745 0.437262 0.257568 0.124 Uiso 1 1 calc R . . . .
 H24B H 1.112408 0.419350 0.229357 0.124 Uiso 1 1 calc R . . . .
 C25A C 0.6662(5) 0.4233(2) 0.22942(17) 0.0567(11) Uani 1 1 d D . . . .
 H25A H 0.606233 0.415236 0.247930 0.068 Uiso 1 1 calc DR . . . .
 H25B H 0.728148 0.429236 0.251459 0.068 Uiso 1 1 calc R . . . .
 C26A C 0.6436(4) 0.4760(2) 0.20190(17) 0.0546(11) Uani 1 1 d . . . . .
 C27A C 0.5402(5) 0.4917(2) 0.1878(2) 0.0639(13) Uani 1 1 d . . . . .
 C28A C 0.5180(6) 0.5413(3) 0.1633(2) 0.0728(16) Uani 1 1 d . . . . .
 H28A H 0.447851 0.550988 0.154095 0.087 Uiso 1 1 calc R . . . .
 C29A C 0.5993(5) 0.5758(2) 0.15267(19) 0.0665(14) Uani 1 1 d . . . . .
 C30A C 0.7046(5) 0.5609(2) 0.16444(17) 0.0638(13) Uani 1 1 d . . . . .
 C31A C 0.7262(5) 0.5120(2) 0.18922(16) 0.0568(11) Uani 1 1 d . . . . .
 H31A H 0.796614 0.502348 0.197814 0.068 Uiso 1 1 calc R . . . .
 C32A C 0.5877(6) 0.6307(2) 0.1264(2) 0.0775(17) Uani 1 1 d . . . . .
 H32A H 0.513130 0.640668 0.117904 0.093 Uiso 1 1 calc R . . . .
 C33A C 0.6457(8) 0.6742(3) 0.1581(2) 0.090(2) Uani 1 1 d . . . . .
 C34A C 0.7537(9) 0.6597(3) 0.1685(2) 0.093(3) Uani 1 1 d . . . . .
 C35A C 0.7846(6) 0.6034(2) 0.1487(2) 0.0747(16) Uani 1 1 d . . . . .
 H35A H 0.858777 0.593016 0.157571 0.090 Uiso 1 1 calc R . . . .
 C36A C 0.8199(9) 0.6950(3) 0.1971(2) 0.104(3) Uani 1 1 d . . . . .
 H36A H 0.890251 0.684897 0.205430 0.125 Uiso 1 1 calc R . . . .
 C37A C 0.7799(15) 0.7450(4) 0.2129(3) 0.143(5) Uani 1 1 d . . . . .
 H37A H 0.824975 0.770058 0.229835 0.171 Uiso 1 1 calc R . . . .
 C38A C 0.6726(15) 0.7582(4) 0.2036(3) 0.139(5) Uani 1 1 d . . . . .
 H38A H 0.645567 0.790784 0.216142 0.167 Uiso 1 1 calc R . . . .
 C39A C 0.6045(9) 0.7225(3) 0.1755(2) 0.105(3) Uani 1 1 d . . . . .
 H39A H 0.533073 0.731525 0.168812 0.126 Uiso 1 1 calc R . . . .
 C40A C 0.6513(6) 0.6232(2) 0.08309(19) 0.0726(16) Uani 1 1 d . . . . .
 C41A C 0.6164(6) 0.6280(2) 0.03580(18) 0.0716(16) Uani 1 1 d . . . . .
 H41A H 0.545462 0.637284 0.027880 0.086 Uiso 1 1 calc R . . . .
 C42A C 0.6828(6) 0.6197(2) -0.00029(19) 0.0706(15) Uani 1 1 d . . . . .
 C43A C 0.7879(6) 0.6052(2) 0.01230(19) 0.0726(16) Uani 1 1 d . . . . .
 C44A C 0.8270(6) 0.5996(3) 0.0602(2) 0.0762(16) Uani 1 1 d . . . . .
 H44A H 0.897834 0.590097 0.068086 0.091 Uiso 1 1 calc R . . . .
 C45A C 0.7591(6) 0.6085(2) 0.09470(19) 0.0716(16) Uani 1 1 d . . . . .
 C46A C 0.3606(9) 0.4757(5) 0.2066(6) 0.154(5) Uani 1 1 d . . . . .
 H46A H 0.362136 0.516360 0.207952 0.185 Uiso 1 1 calc R . . . .
 H46B H 0.338994 0.461572 0.236547 0.185 Uiso 1 1 calc R . . . .
 C47A C 0.2843(19) 0.4564(9) 0.1664(6) 0.209(8) Uani 1 1 d D . . . .
 H47A H 0.297476 0.417153 0.159872 0.250 Uiso 1 1 calc R . . . .
 H47B H 0.211908 0.459706 0.175595 0.250 Uiso 1 1 calc R . . . .
 C48A C 0.9366(11) 0.6307(7) -0.0290(5) 0.154(4) Uani 1 1 d . U . . .
 H48A H 0.985850 0.628438 -0.000911 0.185 Uiso 1 1 calc R . . . .
 H48B H 0.907676 0.668373 -0.030312 0.185 Uiso 1 1 calc R . . . .
 C49A C 0.9937(13) 0.6233(7) -0.0679(5) 0.154(4) Uani 1 1 d D U . . .
 H49A H 1.033017 0.657088 -0.074332 0.185 Uiso 0.85(2) 1 calc R . P A 1
 H49B H 0.946613 0.614317 -0.095659 0.185 Uiso 0.85(2) 1 calc R . P A 1
 H49C H 0.966145 0.589122 -0.082854 0.185 Uiso 0.15(2) 1 calc R . P A 2
 H49D H 1.065713 0.614698 -0.055230 0.185 Uiso 0.15(2) 1 calc R . P A 2
 C50A C 0.6398(6) 0.6255(2) -0.0520(2) 0.0774(17) Uani 1 1 d . . . . .
 H50A H 0.579220 0.650796 -0.053831 0.093 Uiso 1 1 calc R . . . .
 H50B H 0.694381 0.642079 -0.070040 0.093 Uiso 1 1 calc R . . . .
 C51A C 0.6057(5) 0.5698(2) -0.07438(17) 0.0641(14) Uani 1 1 d . . . . .
 C52A C 0.6717(5) 0.5403(2) -0.10232(16) 0.0583(12) Uani 1 1 d . . . . .
 H52A H 0.740174 0.553495 -0.105696 0.070 Uiso 1 1 calc R . . . .
 C53A C 0.6375(4) 0.4909(2) -0.12572(16) 0.0553(11) Uani 1 1 d . . . . .
 C54A C 0.5333(4) 0.4724(2) -0.12136(17) 0.0569(11) Uani 1 1 d . . . . .
 C55A C 0.4652(5) 0.5014(2) -0.0933(2) 0.0628(12) Uani 1 1 d . . . . .
 H55A H 0.395776 0.489023 -0.090909 0.075 Uiso 1 1 calc R . . . .
 C56A C 0.5025(5) 0.5490(2) -0.06903(18) 0.0653(13) Uani 1 1 d . . . . .
 C57A C 0.3366(7) 0.5636(4) -0.0332(3) 0.105(3) Uani 1 1 d . . . . .
 H57A H 0.332576 0.523291 -0.028925 0.126 Uiso 1 1 calc R . . . .
 H57B H 0.290700 0.573645 -0.061074 0.126 Uiso 1 1 calc R . . . .
 C58A C 0.3025(10) 0.5909(4) 0.0067(4) 0.131(3) Uani 1 1 d D U . . .
 H58A H 0.225301 0.593232 0.004290 0.157 Uiso 0.66(3) 1 calc R . P B 1
 H58B H 0.330863 0.628692 0.008457 0.157 Uiso 0.66(3) 1 calc R . P B 1
 H58C H 0.300454 0.630770 0.000021 0.157 Uiso 0.34(3) 1 calc R . P B 2
 H58D H 0.356265 0.585066 0.032735 0.157 Uiso 0.34(3) 1 calc R . P B 2
 C59A C 0.5055(5) 0.4205(2) -0.14977(18) 0.0595(12) Uani 1 1 d . . . . .
 H59A H 0.432205 0.407865 -0.146760 0.071 Uiso 1 1 calc R . . . .
 C60A C 0.5272(5) 0.4336(2) -0.19975(18) 0.0651(14) Uani 1 1 d . . . . .
 C61A C 0.6338(5) 0.4508(2) -0.20437(17) 0.0649(14) Uani 1 1 d . . . . .
 C62A C 0.7008(5) 0.4533(2) -0.15647(16) 0.0577(12) Uani 1 1 d . . . . .
 H62A H 0.774151 0.465992 -0.159086 0.069 Uiso 1 1 calc R . . . .
 C63A C 0.6930(4) 0.3955(2) -0.13447(16) 0.0556(11) Uani 1 1 d . . . . .
 C64A C 0.5883(4) 0.37783(19) -0.13126(15) 0.0521(10) Uani 1 1 d . . . . .
 C65A C 0.4586(7) 0.4302(4) -0.2394(2) 0.101(3) Uani 1 1 d . . . . .
 H65A H 0.388191 0.419635 -0.236841 0.121 Uiso 1 1 calc R . . . .
 C66A C 0.4932(8) 0.4424(4) -0.2835(2) 0.118(4) Uani 1 1 d . . . . .
 H66A H 0.446368 0.438786 -0.310465 0.142 Uiso 1 1 calc R . . . .
 C67A C 0.5954(9) 0.4599(4) -0.2880(2) 0.113(3) Uani 1 1 d . . . . .
 H67A H 0.616996 0.468790 -0.317867 0.136 Uiso 1 1 calc R . . . .
 C68A C 0.6678(7) 0.4643(3) -0.24798(19) 0.084(2) Uani 1 1 d . . . . .
 H68A H 0.737324 0.476228 -0.250844 0.101 Uiso 1 1 calc R . . . .
 C69A C 0.7755(5) 0.3623(3) -0.1173(2) 0.0719(15) Uani 1 1 d . . . . .
 H69A H 0.845472 0.373439 -0.120333 0.086 Uiso 1 1 calc R . . . .
 C70A C 0.7540(5) 0.3111(2) -0.0950(2) 0.0710(14) Uani 1 1 d D . . . .
 C71A C 0.6507(4) 0.2928(2) -0.09217(17) 0.0578(12) Uani 1 1 d . . . . .
 C72A C 0.5667(5) 0.3270(2) -0.11060(17) 0.0564(11) Uani 1 1 d . . . . .
 H72A H 0.496531 0.315398 -0.108921 0.068 Uiso 1 1 calc R . . . .
 C73A C 0.6273(5) 0.2382(2) -0.06780(17) 0.0612(12) Uani 1 1 d . . . . .
 H73A H 0.688570 0.213689 -0.068854 0.073 Uiso 1 1 calc R . . . .
 H73B H 0.567565 0.220060 -0.085394 0.073 Uiso 1 1 calc R . . . .
 C74A C 0.9302(17) 0.3016(11) -0.0559(8) 0.116(5) Uani 0.450(13) 1 d D U P C 1
 H74A H 0.929545 0.340802 -0.046725 0.139 Uiso 0.450(13) 1 calc R . P C 1
 H74B H 0.969000 0.298911 -0.084193 0.139 Uiso 0.450(13) 1 calc R . P C 1
 C75A C 0.992(3) 0.2677(15) -0.0153(11) 0.189(11) Uani 0.450(13) 1 d D U P C 1
 H75A H 1.057658 0.285443 -0.002589 0.227 Uiso 0.450(13) 1 calc R . P C 1
 H75B H 0.948787 0.256138 0.009860 0.227 Uiso 0.450(13) 1 calc R . P C 1
 C76A C 0.3129(13) 0.4120(7) 0.0250(9) 0.211(9) Uani 1 1 d . . . . .
 H76A H 0.281450 0.448059 0.029541 0.317 Uiso 1 1 calc GR . . . .
 H76B H 0.294819 0.387088 0.049872 0.317 Uiso 1 1 calc GR . . . .
 H76C H 0.286474 0.396986 -0.005150 0.317 Uiso 1 1 calc GR . . . .
 C77A C 0.4905(11) 0.3989(4) -0.0068(3) 0.115(3) Uani 1 1 d . . . . .
 H77A H 0.457506 0.380513 -0.033035 0.138 Uiso 1 1 calc R . . . .
 C78A C 0.5942(9) 0.4049(4) -0.0042(3) 0.099(2) Uani 1 1 d . . . . .
 H78A H 0.632958 0.391672 -0.028626 0.119 Uiso 1 1 calc R . . . .
 C79A C 0.6459(8) 0.4306(3) 0.0346(2) 0.089(2) Uani 1 1 d . . . . .
 C80A C 0.5893(12) 0.4493(9) 0.0673(5) 0.201(9) Uani 1 1 d . . . . .
 H80A H 0.623581 0.469595 0.092186 0.241 Uiso 1 1 calc R . . . .
 C81A C 0.4696(11) 0.4401(9) 0.0676(5) 0.191(8) Uani 1 1 d . . . . .
 H81A H 0.429409 0.448712 0.092886 0.229 Uiso 1 1 calc R . . . .
 C82A C 0.7582(9) 0.4399(4) 0.0360(3) 0.113(3) Uani 1 1 d . . . . .
 C83A C 0.8073(10) 0.4563(4) -0.0036(3) 0.117(3) Uani 1 1 d . . . . .
 H83A H 0.767732 0.459375 -0.032670 0.140 Uiso 1 1 calc R . . . .
 C84A C 0.9139(11) 0.4682(7) -0.0005(7) 0.162(6) Uani 1 1 d . . . . .
 H84A H 0.948361 0.475823 -0.027761 0.194 Uiso 1 1 calc R . . . .
 C85A C 0.9202(13) 0.4585(7) 0.0851(6) 0.156(5) Uani 1 1 d . . . . .
 H85A H 0.959690 0.460212 0.114248 0.188 Uiso 1 1 calc R . . . .
 C86A C 0.8159(11) 0.4461(4) 0.0827(4) 0.127(3) Uani 1 1 d . . . . .
 H86A H 0.780883 0.441615 0.110262 0.152 Uiso 1 1 calc R . . . .
 C87A C 1.0838(11) 0.4898(9) 0.0550(10) 0.241(11) Uani 1 1 d . . . . .
 H87A H 1.133450 0.462272 0.045521 0.362 Uiso 1 1 calc GR . . . .
 H87B H 1.094763 0.495932 0.088643 0.362 Uiso 1 1 calc GR . . . .
 H87C H 1.094463 0.524373 0.038604 0.362 Uiso 1 1 calc GR . . . .
 O1 O 1.0459(3) 0.60223(15) 0.31285(14) 0.0644(9) Uani 1 1 d . . . . .
 O2 O 1.1317(10) 0.5684(5) 0.2258(3) 0.188(5) Uani 1 1 d . . . . .
 H2 H 1.072520 0.582036 0.228272 0.282 Uiso 1 1 calc GR . . . .
 O3 O 0.6859(3) 0.78069(16) 0.53872(11) 0.0555(7) Uani 1 1 d . . . . .
 O4 O 0.5210(3) 0.73386(17) 0.59012(15) 0.0698(9) Uani 1 1 d . . . . .
 H4 H 0.548836 0.732668 0.617333 0.105 Uiso 1 1 calc GR U . . .
 O5 O 1.0788(3) 0.72392(16) 0.57329(14) 0.0629(9) Uani 1 1 d . . . . .
 O6 O 1.2090(5) 0.7173(3) 0.4999(2) 0.1095(18) Uani 1 1 d . . . . .
 H6 H 1.246858 0.731039 0.480639 0.164 Uiso 1 1 calc GR . . . .
 O7 O 0.5573(4) 0.46458(17) 0.55361(13) 0.0718(10) Uani 1 1 d . . . . .
 O8 O 0.3286(14) 0.4833(7) 0.5649(9) 0.171(9) Uani 0.53(2) 1 d D U P D 1
 H8 H 0.297153 0.491500 0.588347 0.257 Uiso 0.53(2) 1 d R . P D 1
 O9 O 0.9664(3) 0.41084(17) 0.54354(12) 0.0639(9) Uani 1 1 d . U . . .
 O10 O 1.1431(7) 0.5271(4) 0.5324(4) 0.178(4) Uani 1 1 d . . . . .
 H10 H 1.181814 0.507556 0.517123 0.266 Uiso 1 1 d R . . . .
 O11 O 0.6196(3) 0.58440(15) 0.29827(13) 0.0612(8) Uani 1 1 d . . . . .
 O12 O 0.4520(6) 0.6292(3) 0.2392(3) 0.121(2) Uani 1 1 d . . . . .
 H12 H 0.509190 0.625529 0.227469 0.181 Uiso 1 1 calc GR . . . .
 C1 C 0.9796(4) 0.64507(19) 0.32594(17) 0.0504(10) Uani 1 1 d . . . . .
 C2 C 0.8721(4) 0.63971(18) 0.31169(14) 0.0467(9) Uani 1 1 d . . . . .
 C3 C 0.8006(4) 0.68047(18) 0.32566(15) 0.0453(9) Uani 1 1 d . . . . .
 H3 H 0.728267 0.677392 0.316541 0.054 Uiso 1 1 calc R . . . .
 C4 C 0.8386(4) 0.72551(18) 0.35324(15) 0.0452(9) Uani 1 1 d . . . . .
 C5 C 0.9486(4) 0.73047(19) 0.36668(15) 0.0482(9) Uani 1 1 d . . . . .
 C6 C 1.0182(4) 0.6909(2) 0.35303(17) 0.0524(10) Uani 1 1 d . . . . .
 H6B H 1.090723 0.694390 0.361652 0.063 Uiso 1 1 calc R . . . .
 C7 C 0.7728(4) 0.77585(18) 0.36825(15) 0.0465(9) Uani 1 1 d . . . . .
 H7 H 0.696661 0.772545 0.358416 0.056 Uiso 1 1 calc R . . . .
 C8 C 0.8247(4) 0.82588(19) 0.34693(16) 0.0521(10) Uani 1 1 d . . . . .
 C9 C 0.7756(5) 0.8637(2) 0.31558(19) 0.0668(14) Uani 1 1 d . . . . .
 H9 H 0.702730 0.861674 0.307329 0.080 Uiso 1 1 calc R . . . .
 C10 C 0.8388(7) 0.9059(3) 0.2962(2) 0.0849(19) Uani 1 1 d . . . . .
 H10D H 0.806713 0.931330 0.274620 0.102 Uiso 1 1 calc R . . . .
 C11 C 0.9440(7) 0.9099(3) 0.3082(2) 0.0825(19) Uani 1 1 d . . . . .
 H11 H 0.984078 0.937690 0.294845 0.099 Uiso 1 1 calc R . . . .
 C12 C 0.9935(5) 0.8714(2) 0.34137(17) 0.0623(13) Uani 1 1 d . . . . .
 H12D H 1.066153 0.874375 0.349854 0.075 Uiso 1 1 calc R . . . .
 C13 C 0.9360(4) 0.8304(2) 0.36089(15) 0.0526(11) Uani 1 1 d . . . . .
 C14 C 0.9745(4) 0.78401(19) 0.39448(15) 0.0478(9) Uani 1 1 d . . . . .
 H14 H 1.050466 0.787288 0.404640 0.057 Uiso 1 1 calc R . . . .
 C15 C 0.9048(3) 0.78392(18) 0.43594(15) 0.0457(9) Uani 1 1 d . . . . .
 C16 C 0.9382(4) 0.78649(18) 0.48381(15) 0.0471(9) Uani 1 1 d . . . . .
 H16 H 1.010476 0.789083 0.493225 0.057 Uiso 1 1 calc R . . . .
 C17 C 0.8631(4) 0.78519(18) 0.51829(15) 0.0458(9) Uani 1 1 d . . . . .
 C18 C 0.7555(3) 0.78269(18) 0.50321(15) 0.0456(9) Uani 1 1 d . . . . .
 C19 C 0.7207(4) 0.77957(19) 0.45459(16) 0.0474(9) Uani 1 1 d . . . . .
 H19 H 0.648489 0.777256 0.444903 0.057 Uiso 1 1 calc R . . . .
 C20 C 0.7960(3) 0.78005(18) 0.42189(14) 0.0444(9) Uani 1 1 d . . . . .
 C21 C 1.1491(6) 0.6161(4) 0.2999(4) 0.105(3) Uani 1 1 d . . . . .
 H21C H 1.196506 0.622750 0.328053 0.126 Uiso 1 1 calc R . . . .
 H21D H 1.146300 0.649884 0.280690 0.126 Uiso 1 1 calc R . . . .
 C22 C 1.1896(7) 0.5671(6) 0.2717(5) 0.138(4) Uani 1 1 d . . . . .
 H22C H 1.265434 0.570859 0.268512 0.165 Uiso 1 1 calc R . . . .
 H22D H 1.177157 0.531911 0.287621 0.165 Uiso 1 1 calc R . . . .
 C23 C 0.5769(4) 0.7920(3) 0.5274(2) 0.0668(13) Uani 1 1 d . . . . .
 H23C H 0.546218 0.763998 0.505425 0.080 Uiso 1 1 calc R . . . .
 H23D H 0.568021 0.828573 0.512647 0.080 Uiso 1 1 calc R . . . .
 C24 C 0.5231(5) 0.7903(2) 0.5729(2) 0.0671(13) Uani 1 1 d . . . . .
 H24C H 0.561234 0.814070 0.596346 0.080 Uiso 1 1 calc R . . . .
 H24D H 0.450862 0.804434 0.567551 0.080 Uiso 1 1 calc R . . . .
 C25 C 0.8972(4) 0.78724(19) 0.57086(15) 0.0500(10) Uani 1 1 d . . . . .
 H25C H 0.847510 0.810254 0.586834 0.060 Uiso 1 1 calc R . . . .
 H25D H 0.967033 0.804521 0.575441 0.060 Uiso 1 1 calc R . . . .
 C26 C 0.9016(3) 0.72864(18) 0.59303(15) 0.0458(9) Uani 1 1 d . . . . .
 C27 C 0.9965(4) 0.6978(2) 0.59509(16) 0.0503(10) Uani 1 1 d . . . . .
 C28 C 1.0068(4) 0.6455(2) 0.61609(16) 0.0522(10) Uani 1 1 d . . . . .
 H28 H 1.071234 0.626233 0.617686 0.063 Uiso 1 1 calc R . . . .
 C29 C 0.9160(4) 0.62248(19) 0.63497(15) 0.0482(9) Uani 1 1 d . . . . .
 C30 C 0.8201(4) 0.65112(18) 0.63139(15) 0.0459(9) Uani 1 1 d . . . . .
 C31 C 0.8132(4) 0.70403(18) 0.61137(15) 0.0464(9) Uani 1 1 d . . . . .
 H31 H 0.748924 0.723373 0.610132 0.056 Uiso 1 1 calc R . . . .
 C32 C 0.9095(4) 0.56490(19) 0.65867(16) 0.0494(10) Uani 1 1 d . . . . .
 H32 H 0.977318 0.544577 0.660801 0.059 Uiso 1 1 calc R . . . .
 C33 C 0.8673(4) 0.5764(2) 0.70718(16) 0.0539(11) Uani 1 1 d . . . . .
 C34 C 0.7701(4) 0.60470(19) 0.70341(16) 0.0515(10) Uani 1 1 d . . . . .
 C35 C 0.7309(4) 0.61890(19) 0.65222(16) 0.0498(10) Uani 1 1 d . . . . .
 H35 H 0.663113 0.639260 0.649855 0.060 Uiso 1 1 calc R . . . .
 C36 C 0.7187(5) 0.6170(2) 0.74350(18) 0.0646(13) Uani 1 1 d . . . . .
 H36 H 0.653276 0.635278 0.741374 0.078 Uiso 1 1 calc R . . . .
 C37 C 0.7686(6) 0.6009(3) 0.78783(18) 0.0767(17) Uani 1 1 d . . . . .
 H37 H 0.735644 0.609065 0.815351 0.092 Uiso 1 1 calc R . . . .
 C38 C 0.8623(6) 0.5741(3) 0.79120(18) 0.0720(15) Uani 1 1 d . . . . .
 H38 H 0.893254 0.563804 0.820904 0.086 Uiso 1 1 calc R . . . .
 C39 C 0.9142(5) 0.5613(2) 0.75044(18) 0.0617(12) Uani 1 1 d . . . . .
 H39 H 0.979469 0.542804 0.752844 0.074 Uiso 1 1 calc R . . . .
 C40 C 0.8213(4) 0.53427(19) 0.62976(14) 0.0462(9) Uani 1 1 d . . . . .
 C41 C 0.8284(4) 0.48205(19) 0.60855(15) 0.0504(10) Uani 1 1 d . . . . .
 H41 H 0.892755 0.462763 0.611486 0.061 Uiso 1 1 calc R . . . .
 C42 C 0.7419(4) 0.45822(19) 0.58320(15) 0.0528(11) Uani 1 1 d . . . . .
 C43 C 0.6462(4) 0.4872(2) 0.58019(15) 0.0542(11) Uani 1 1 d . . . . .
 C44 C 0.6356(4) 0.5392(2) 0.60172(16) 0.0507(10) Uani 1 1 d . . . . .
 H44 H 0.570459 0.557754 0.599389 0.061 Uiso 1 1 calc R . . . .
 C45 C 0.7245(4) 0.56317(19) 0.62695(15) 0.0485(10) Uani 1 1 d . . . . .
 C46 C 1.1819(5) 0.7013(3) 0.5801(2) 0.0758(15) Uani 1 1 d . . . . .
 H46C H 1.181712 0.661723 0.572304 0.091 Uiso 1 1 calc R . . . .
 H46D H 1.210394 0.706025 0.612799 0.091 Uiso 1 1 calc R . . . .
 C47 C 1.2466(5) 0.7344(3) 0.5467(3) 0.0833(18) Uani 1 1 d . . . . .
 H47C H 1.236105 0.774306 0.550804 0.100 Uiso 1 1 calc R . . . .
 H47D H 1.321898 0.726036 0.552627 0.100 Uiso 1 1 calc R . . . .
 C48 C 0.4768(7) 0.4414(6) 0.5812(3) 0.123(4) Uani 1 1 d . . . . .
 H48C H 0.505863 0.407906 0.596768 0.148 Uiso 1 1 calc R . . . .
 H48D H 0.463655 0.468170 0.605958 0.148 Uiso 1 1 calc R . . . .
 C49 C 0.3786(10) 0.4274(5) 0.5577(5) 0.144(4) Uani 1 1 d D U . . .
 H49E H 0.342983 0.397140 0.573100 0.173 Uiso 0.53(2) 1 calc R . P D 1
 H49F H 0.383960 0.418631 0.524399 0.173 Uiso 0.53(2) 1 calc R . P D 1
 H49G H 0.326217 0.426152 0.581087 0.173 Uiso 0.47(2) 1 calc R . P D 2
 H49H H 0.384436 0.389681 0.545212 0.173 Uiso 0.47(2) 1 calc R . P D 2
 C50 C 0.7518(5) 0.4007(2) 0.56036(16) 0.0610(12) Uani 1 1 d . . . . .
 H50C H 0.682791 0.382413 0.558649 0.073 Uiso 1 1 calc R . . . .
 H50D H 0.800648 0.377993 0.580549 0.073 Uiso 1 1 calc R . . . .
 C51 C 0.7914(4) 0.4027(2) 0.51051(16) 0.0521(10) Uani 1 1 d . . . . .
 C52 C 0.7165(4) 0.3985(2) 0.47173(16) 0.0539(11) Uani 1 1 d . . . . .
 H52 H 0.644513 0.395393 0.476583 0.065 Uiso 1 1 calc R . . . .
 C53 C 0.7492(4) 0.3988(2) 0.42534(15) 0.0519(10) Uani 1 1 d . . . . .
 C54 C 0.8572(4) 0.40211(19) 0.41937(15) 0.0523(10) Uani 1 1 d . . . . .
 C55 C 0.9327(4) 0.40690(19) 0.45680(17) 0.0533(10) Uani 1 1 d . . . . .
 H55 H 1.004686 0.409689 0.451828 0.064 Uiso 1 1 calc R . . . .
 C56 C 0.8978(4) 0.40747(18) 0.50331(15) 0.0519(11) Uani 1 1 d . . . . .
 C57 C 1.0685(6) 0.4337(3) 0.5401(3) 0.0847(18) Uani 1 1 d . U . . .
 H57C H 1.097613 0.421695 0.510940 0.102 Uiso 1 1 calc R . . . .
 H57D H 1.116481 0.422050 0.566787 0.102 Uiso 1 1 calc R . . . .
 C58 C 1.0528(8) 0.4978(4) 0.5403(4) 0.111(3) Uani 1 1 d . . . . .
 H58E H 0.997160 0.507624 0.516036 0.133 Uiso 1 1 calc R . . . .
 H58F H 1.028904 0.508880 0.570757 0.133 Uiso 1 1 calc R . . . .
 C59 C 0.8815(4) 0.4039(2) 0.36716(16) 0.0527(10) Uani 1 1 d . . . . .
 H59 H 0.957749 0.405956 0.362593 0.063 Uiso 1 1 calc R . . . .
 C60 C 0.8258(5) 0.35252(19) 0.34327(16) 0.0602(13) Uani 1 1 d . . . . .
 C61 C 0.7165(5) 0.3510(2) 0.34956(17) 0.0626(13) Uani 1 1 d . . . . .
 C62 C 0.6796(4) 0.3985(2) 0.37977(16) 0.0550(11) Uani 1 1 d . . . . .
 H62 H 0.603606 0.396183 0.384842 0.066 Uiso 1 1 calc R . . . .
 C63 C 0.7085(4) 0.4522(2) 0.35348(15) 0.0523(11) Uani 1 1 d . . . . .
 C64 C 0.8180(4) 0.45374(18) 0.34635(14) 0.0473(9) Uani 1 1 d . . . . .
 C65 C 0.8729(7) 0.3119(2) 0.3162(2) 0.0810(18) Uani 1 1 d . . . . .
 H65 H 0.945820 0.312338 0.312905 0.097 Uiso 1 1 calc R . . . .
 C66 C 0.8085(9) 0.2712(3) 0.2944(2) 0.098(3) Uani 1 1 d . . . . .
 H66 H 0.838382 0.244189 0.275704 0.118 Uiso 1 1 calc R . . . .
 C67 C 0.6991(9) 0.2698(3) 0.2999(2) 0.101(3) Uani 1 1 d . . . . .
 H67 H 0.657227 0.242150 0.284558 0.121 Uiso 1 1 calc R . . . .
 C68 C 0.6526(7) 0.3087(3) 0.32773(19) 0.082(2) Uani 1 1 d . . . . .
 H68 H 0.580194 0.306967 0.331987 0.098 Uiso 1 1 calc R . . . .
 C69 C 0.6414(4) 0.4948(2) 0.33861(16) 0.0510(10) Uani 1 1 d . . . . .
 H69 H 0.569544 0.493379 0.344145 0.061 Uiso 1 1 calc R . . . .
 C70 C 0.6820(4) 0.54014(19) 0.31513(15) 0.0497(10) Uani 1 1 d . . . . .
 C71 C 0.7900(4) 0.54260(18) 0.30648(14) 0.0450(9) Uani 1 1 d . . . . .
 C72 C 0.8575(4) 0.49949(18) 0.32249(14) 0.0450(9) Uani 1 1 d . . . . .
 H72 H 0.929459 0.501107 0.317276 0.054 Uiso 1 1 calc R . . . .
 C73 C 0.8319(4) 0.59211(19) 0.27940(16) 0.0516(10) Uani 1 1 d . . . . .
 H73C H 0.889434 0.579367 0.261159 0.062 Uiso 1 1 calc R . . . .
 H73D H 0.775328 0.606067 0.257219 0.062 Uiso 1 1 calc R . . . .
 C74 C 0.5152(5) 0.5888(3) 0.3114(3) 0.0877(19) Uani 1 1 d . . . . .
 H74E H 0.514429 0.592734 0.345558 0.105 Uiso 1 1 calc R . . . .
 H74F H 0.474127 0.555819 0.301430 0.105 Uiso 1 1 calc R . . . .
 C75 C 0.4698(6) 0.6411(3) 0.2861(3) 0.094(2) Uani 1 1 d . . . . .
 H75E H 0.403615 0.651913 0.299032 0.113 Uiso 1 1 calc R . . . .
 H75F H 0.519741 0.671914 0.290599 0.113 Uiso 1 1 calc R . . . .
 N1 N 1.0311(4) 0.5997(2) 0.4460(2) 0.0762(13) Uani 1 1 d . . . . .
 N2 N 0.4987(5) 0.5954(3) 0.4987(2) 0.0800(14) Uani 1 1 d . . . . .
 C76 C 1.1454(6) 0.5980(4) 0.4341(4) 0.100(2) Uani 1 1 d . . . . .
 H76D H 1.182413 0.569000 0.452316 0.151 Uiso 1 1 calc GR . . . .
 H76E H 1.178475 0.633492 0.441585 0.151 Uiso 1 1 calc GR . . . .
 H76F H 1.148243 0.590340 0.400893 0.151 Uiso 1 1 calc GR . . . .
 C77 C 0.9648(6) 0.5619(4) 0.4258(3) 0.100(2) Uani 1 1 d . . . . .
 H77 H 0.990017 0.535745 0.405020 0.121 Uiso 1 1 calc R . . . .
 C78 C 0.8603(6) 0.5608(3) 0.4352(3) 0.094(2) Uani 1 1 d . . . . .
 H78 H 0.814789 0.534362 0.420395 0.112 Uiso 1 1 calc R . . . .
 C79 C 0.8223(5) 0.5979(2) 0.46578(17) 0.0599(12) Uani 1 1 d . . . . .
 C80 C 0.8905(6) 0.6375(4) 0.4851(4) 0.113(3) Uani 1 1 d . . . . .
 H80 H 0.866418 0.664400 0.505564 0.136 Uiso 1 1 calc R . . . .
 C81 C 0.9951(7) 0.6376(4) 0.4742(4) 0.110(3) Uani 1 1 d . . . . .
 H81 H 1.041037 0.665073 0.487150 0.132 Uiso 1 1 calc R . . . .
 C82 C 0.7088(5) 0.5967(2) 0.47745(18) 0.0642(13) Uani 1 1 d . . . . .
 C83 C 0.6396(6) 0.5545(3) 0.4612(2) 0.0846(19) Uani 1 1 d . . . . .
 H83 H 0.663930 0.525588 0.442799 0.102 Uiso 1 1 calc R . . . .
 C84 C 0.5351(6) 0.5551(4) 0.4722(3) 0.0878(19) Uani 1 1 d . . . . .
 H84 H 0.489342 0.526748 0.460831 0.105 Uiso 1 1 calc R . . . .
 C85 C 0.5654(6) 0.6360(3) 0.5166(2) 0.0789(17) Uani 1 1 d . . . . .
 H85 H 0.539321 0.663529 0.535835 0.095 Uiso 1 1 calc R . . . .
 C86 C 0.6687(6) 0.6375(2) 0.5072(2) 0.0691(14) Uani 1 1 d . . . . .
 H86 H 0.713206 0.665498 0.520290 0.083 Uiso 1 1 calc R . . . .
 C87 C 0.3863(6) 0.5978(5) 0.5113(4) 0.117(3) Uani 1 1 d . . . . .
 H87D H 0.365562 0.636245 0.514858 0.176 Uiso 1 1 calc GR . . . .
 H87E H 0.379725 0.578148 0.540535 0.176 Uiso 1 1 calc GR . . . .
 H87F H 0.340949 0.580652 0.486487 0.176 Uiso 1 1 calc GR . . . .
 O12A O 1.007(3) 0.2243(14) -0.0506(13) 0.229(11) Uani 0.450(13) 1 d D U P C 1
 H12B H 1.071536 0.221035 -0.053184 0.344 Uiso 0.450(13) 1 d R . P C 1
 O11B O 0.8296(8) 0.2699(5) -0.0829(6) 0.087(3) Uani 0.550(13) 1 d D U P C 2
 C74B C 0.9314(11) 0.2702(7) -0.1033(7) 0.112(5) Uani 0.550(13) 1 d D U P C 2
 H74C H 0.975750 0.300342 -0.089939 0.134 Uiso 0.550(13) 1 calc R . P C 2
 H74D H 0.921480 0.275326 -0.137456 0.134 Uiso 0.550(13) 1 calc R . P C 2
 C75B C 0.9835(18) 0.2133(8) -0.0915(10) 0.146(7) Uani 0.550(13) 1 d D U P C 2
 H75C H 1.057945 0.214250 -0.098075 0.175 Uiso 0.550(13) 1 calc R . P C 2
 H75D H 0.979453 0.204876 -0.058126 0.175 Uiso 0.550(13) 1 calc R . P C 2
 O12B O 0.928(2) 0.1701(12) -0.1204(13) 0.264(12) Uani 0.550(13) 1 d D U P C 2
 H12C H 0.965782 0.160913 -0.141419 0.397 Uiso 0.550(13) 1 d R . P C 2
 O0AA O 0.3369(15) 0.4631(9) 0.5190(7) 0.156(9) Uani 0.47(2) 1 d D U P D 2
 H0AA H 0.295697 0.445240 0.500889 0.234 Uiso 0.47(2) 1 d R . P D 2
 O10B O 0.2013(18) 0.5754(15) 0.0231(10) 0.178(14) Uani 0.34(3) 1 d D U P B 2
 H10C H 0.188251 0.591080 0.047815 0.267 Uiso 0.34(3) 1 d R . P B 2
 O8B O 1.006(6) 0.663(3) -0.107(2) 0.18(2) Uani 0.15(2) 1 d D U P A 2
 H8B H 1.024598 0.645500 -0.130204 0.275 Uiso 0.15(2) 1 d R . 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
 P1 F7 1.532(7) . ?
 P1 F8 1.544(9) . ?
 P1 F9 1.590(7) . ?
 P1 F10 1.561(7) . ?
 P1 F11 1.578(8) . ?
 P1 F12 1.556(6) . ?
 P2 F1 1.478(12) . ?
 P2 F2 1.488(11) . ?
 P2 F3 1.548(8) . ?
 P2 F4 1.640(11) . ?
 P2 F5 1.496(11) . ?
 P2 F6 1.528(8) . ?
 P3 F13 1.628(11) . ?
 P3 F14 1.565(12) . ?
 P3 F15 1.427(10) . ?
 P3 F16 1.533(11) . ?
 P3 F17 1.460(14) . ?
 P3 F18 1.487(10) . ?
 P4 F19 1.649(10) . ?
 P4 F20 1.635(12) . ?
 P4 F21 1.525(9) . ?
 P4 F22 1.558(10) . ?
 P4 F23 1.579(11) . ?
 P4 F24 1.484(12) . ?
 O1A C1A 1.380(7) . ?
 O1A C21A 1.427(7) . ?
 O2A C22A 1.413(10) . ?
 O3A C18A 1.376(7) . ?
 O3A C23A 1.387(8) . ?
 O4A C24A 1.429(13) . ?
 O5A C27A 1.379(8) . ?
 O5A C46A 1.394(11) . ?
 O6A C47A 1.479(12) . ?
 O7A C43A 1.384(8) . ?
 O7A C48A 1.368(13) . ?
 O8A C49A 1.459(13) . ?
 O9A C56A 1.377(7) . ?
 O9A C57A 1.398(10) . ?
 O10A C58A 1.414(12) . ?
 O11A C70A 1.436(12) . ?
 O11A C74A 1.20(3) . ?
 N1A C76A 1.482(17) . ?
 N1A C77A 1.328(14) . ?
 N1A C81A 1.341(14) . ?
 N2A C84A 1.35(2) . ?
 N2A C85A 1.41(2) . ?
 N2A C87A 1.55(2) . ?
 C1A C2A 1.385(8) . ?
 C1A C6A 1.408(7) . ?
 C2A C3A 1.379(8) . ?
 C2A C73A 1.526(7) . ?
 C3A C4A 1.397(7) . ?
 C4A C5A 1.366(8) . ?
 C4A C7A 1.518(8) . ?
 C5A C6A 1.396(8) . ?
 C5A C14A 1.523(7) . ?
 C7A C8A 1.538(8) . ?
 C7A C20A 1.525(7) . ?
 C8A C9A 1.372(9) . ?
 C8A C13A 1.378(10) . ?
 C9A C10A 1.372(12) . ?
 C10A C11A 1.393(14) . ?
 C11A C12A 1.391(12) . ?
 C12A C13A 1.351(9) . ?
 C13A C14A 1.535(8) . ?
 C14A C15A 1.523(7) . ?
 C15A C16A 1.390(7) . ?
 C15A C20A 1.379(8) . ?
 C16A C17A 1.386(7) . ?
 C17A C18A 1.405(8) . ?
 C17A C25A 1.520(6) . ?
 C18A C19A 1.395(7) . ?
 C19A C20A 1.393(8) . ?
 C21A C22A 1.489(10) . ?
 C23A C24A 1.512(10) . ?
 C25A C26A 1.493(7) . ?
 C26A C27A 1.383(8) . ?
 C26A C31A 1.416(8) . ?
 C27A C28A 1.388(9) . ?
 C28A C29A 1.365(10) . ?
 C29A C30A 1.387(9) . ?
 C29A C32A 1.507(8) . ?
 C30A C31A 1.378(7) . ?
 C30A C35A 1.519(9) . ?
 C32A C33A 1.520(10) . ?
 C32A C40A 1.523(9) . ?
 C33A C34A 1.412(13) . ?
 C33A C39A 1.368(10) . ?
 C34A C35A 1.517(9) . ?
 C34A C36A 1.397(10) . ?
 C35A C45A 1.538(8) . ?
 C36A C37A 1.383(16) . ?
 C37A C38A 1.391(18) . ?
 C38A C39A 1.410(16) . ?
 C40A C41A 1.378(8) . ?
 C40A C45A 1.416(10) . ?
 C41A C42A 1.383(9) . ?
 C42A C43A 1.387(10) . ?
 C42A C50A 1.525(8) . ?
 C43A C44A 1.410(8) . ?
 C44A C45A 1.362(10) . ?
 C46A C47A 1.50(2) . ?
 C48A C49A 1.370(18) . ?
 C49A O8B 1.478(14) . ?
 C50A C51A 1.520(7) . ?
 C51A C52A 1.381(8) . ?
 C51A C56A 1.411(9) . ?
 C52A C53A 1.402(7) . ?
 C53A C54A 1.398(8) . ?
 C53A C62A 1.516(8) . ?
 C54A C55A 1.396(8) . ?
 C54A C59A 1.501(7) . ?
 C55A C56A 1.388(8) . ?
 C57A C58A 1.399(13) . ?
 C58A O10B 1.437(13) . ?
 C59A C60A 1.492(7) . ?
 C59A C64A 1.520(8) . ?
 C60A C61A 1.419(9) . ?
 C60A C65A 1.363(8) . ?
 C61A C62A 1.539(7) . ?
 C61A C68A 1.374(8) . ?
 C62A C63A 1.520(7) . ?
 C63A C64A 1.394(7) . ?
 C63A C69A 1.363(8) . ?
 C64A C72A 1.382(7) . ?
 C65A C66A 1.382(11) . ?
 C66A C67A 1.367(13) . ?
 C67A C68A 1.401(10) . ?
 C69A C70A 1.410(8) . ?
 C70A C71A 1.380(8) . ?
 C70A O11B 1.394(10) . ?
 C71A C72A 1.403(8) . ?
 C71A C73A 1.512(7) . ?
 C74A C75A 1.561(14) . ?
 C75A O12A 1.461(14) . ?
 C77A C78A 1.310(14) . ?
 C78A C79A 1.375(11) . ?
 C79A C80A 1.290(15) . ?
 C79A C82A 1.428(13) . ?
 C80A C81A 1.524(19) . ?
 C82A C83A 1.376(13) . ?
 C82A C86A 1.464(14) . ?
 C83A C84A 1.368(17) . ?
 C85A C86A 1.342(18) . ?
 O1 C1 1.387(6) . ?
 O1 C21 1.416(8) . ?
 O2 C22 1.438(16) . ?
 O3 C18 1.383(5) . ?
 O3 C23 1.411(6) . ?
 O4 C24 1.433(7) . ?
 O5 C27 1.392(6) . ?
 O5 C46 1.405(7) . ?
 O6 C47 1.428(9) . ?
 O7 C43 1.406(6) . ?
 O7 C48 1.436(10) . ?
 O8 C49 1.496(12) . ?
 O9 C56 1.376(6) . ?
 O9 C57 1.406(9) . ?
 O10 C58 1.368(11) . ?
 O11 C70 1.378(6) . ?
 O11 C74 1.397(7) . ?
 O12 C75 1.357(11) . ?
 C1 C2 1.388(7) . ?
 C1 C6 1.400(7) . ?
 C2 C3 1.402(7) . ?
 C2 C73 1.518(6) . ?
 C3 C4 1.390(6) . ?
 C4 C5 1.412(7) . ?
 C4 C7 1.537(6) . ?
 C5 C6 1.363(7) . ?
 C5 C14 1.521(6) . ?
 C7 C8 1.508(7) . ?
 C7 C20 1.524(6) . ?
 C8 C9 1.377(7) . ?
 C8 C13 1.429(7) . ?
 C9 C10 1.418(9) . ?
 C10 C11 1.345(10) . ?
 C11 C12 1.421(9) . ?
 C12 C13 1.360(7) . ?
 C13 C14 1.512(7) . ?
 C14 C15 1.517(6) . ?
 C15 C16 1.386(6) . ?
 C15 C20 1.399(6) . ?
 C16 C17 1.410(6) . ?
 C17 C18 1.389(7) . ?
 C17 C25 1.514(6) . ?
 C18 C19 1.411(6) . ?
 C19 C20 1.375(7) . ?
 C21 C22 1.525(12) . ?
 C23 C24 1.500(8) . ?
 C25 C26 1.531(6) . ?
 C26 C27 1.401(7) . ?
 C26 C31 1.393(6) . ?
 C27 C28 1.383(7) . ?
 C28 C29 1.410(7) . ?
 C29 C30 1.384(6) . ?
 C29 C32 1.533(6) . ?
 C30 C31 1.383(6) . ?
 C30 C35 1.516(7) . ?
 C32 C33 1.532(7) . ?
 C32 C40 1.514(7) . ?
 C33 C34 1.395(7) . ?
 C33 C39 1.364(7) . ?
 C34 C35 1.529(6) . ?
 C34 C36 1.379(7) . ?
 C35 C45 1.508(6) . ?
 C36 C37 1.410(8) . ?
 C37 C38 1.339(9) . ?
 C38 C39 1.401(8) . ?
 C40 C41 1.388(6) . ?
 C40 C45 1.397(6) . ?
 C41 C42 1.379(7) . ?
 C42 C43 1.386(8) . ?
 C42 C50 1.526(7) . ?
 C43 C44 1.391(7) . ?
 C44 C45 1.401(7) . ?
 C46 C47 1.515(9) . ?
 C48 C49 1.399(14) . ?
 C49 O0AA 1.451(12) . ?
 C50 C51 1.530(7) . ?
 C51 C52 1.392(7) . ?
 C51 C56 1.375(7) . ?
 C52 C53 1.404(6) . ?
 C53 C54 1.385(7) . ?
 C53 C62 1.500(7) . ?
 C54 C55 1.371(7) . ?
 C54 C59 1.530(6) . ?
 C55 C56 1.418(7) . ?
 C57 C58 1.541(12) . ?
 C59 C60 1.540(7) . ?
 C59 C64 1.525(7) . ?
 C60 C61 1.402(9) . ?
 C60 C65 1.394(8) . ?
 C61 C62 1.513(7) . ?
 C61 C68 1.402(8) . ?
 C62 C63 1.538(6) . ?
 C63 C64 1.410(7) . ?
 C63 C69 1.366(7) . ?
 C64 C72 1.394(6) . ?
 C65 C66 1.380(11) . ?
 C66 C67 1.398(13) . ?
 C67 C68 1.376(11) . ?
 C69 C70 1.387(7) . ?
 C70 C71 1.402(7) . ?
 C71 C72 1.387(7) . ?
 C71 C73 1.523(6) . ?
 C74 C75 1.527(11) . ?
 N1 C76 1.503(10) . ?
 N1 C77 1.328(9) . ?
 N1 C81 1.309(10) . ?
 N2 C84 1.323(10) . ?
 N2 C85 1.351(10) . ?
 N2 C87 1.487(10) . ?
 C77 C78 1.361(11) . ?
 C78 C79 1.350(8) . ?
 C79 C80 1.361(9) . ?
 C79 C82 1.491(9) . ?
 C80 C81 1.375(12) . ?
 C82 C83 1.386(8) . ?
 C82 C86 1.405(8) . ?
 C83 C84 1.374(10) . ?
 C85 C86 1.347(10) . ?
 O11B C74B 1.446(12) . ?
 C74B C75B 1.532(13) . ?
 C75B O12B 1.459(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
 F7 P1 F8 101.6(6) . . ?
 F7 P1 F9 171.3(6) . . ?
 F7 P1 F10 84.9(5) . . ?
 F7 P1 F11 89.7(5) . . ?
 F7 P1 F12 92.7(4) . . ?
 F8 P1 F9 86.6(5) . . ?
 F8 P1 F10 172.0(5) . . ?
 F8 P1 F11 84.6(5) . . ?
 F8 P1 F12 97.4(5) . . ?
 F10 P1 F9 86.8(5) . . ?
 F10 P1 F11 90.7(5) . . ?
 F11 P1 F9 87.9(5) . . ?
 F12 P1 F9 89.3(4) . . ?
 F12 P1 F10 86.9(4) . . ?
 F12 P1 F11 176.4(5) . . ?
 F1 P2 F2 81.4(10) . . ?
 F1 P2 F3 95.9(8) . . ?
 F1 P2 F4 176.1(8) . . ?
 F1 P2 F5 95.7(11) . . ?
 F1 P2 F6 88.2(9) . . ?
 F2 P2 F3 87.0(8) . . ?
 F2 P2 F4 96.5(9) . . ?
 F2 P2 F5 173.3(10) . . ?
 F2 P2 F6 88.6(7) . . ?
 F3 P2 F4 87.1(6) . . ?
 F5 P2 F3 87.3(7) . . ?
 F5 P2 F4 86.8(7) . . ?
 F5 P2 F6 97.3(7) . . ?
 F6 P2 F3 173.5(10) . . ?
 F6 P2 F4 88.5(6) . . ?
 F14 P3 F13 88.2(9) . . ?
 F15 P3 F13 83.8(9) . . ?
 F15 P3 F14 104.2(14) . . ?
 F15 P3 F16 98.2(9) . . ?
 F15 P3 F17 86.2(15) . . ?
 F15 P3 F18 162.2(14) . . ?
 F16 P3 F13 177.7(7) . . ?
 F16 P3 F14 92.3(10) . . ?
 F17 P3 F13 95.6(11) . . ?
 F17 P3 F14 169.3(11) . . ?
 F17 P3 F16 83.5(9) . . ?
 F17 P3 F18 79.3(11) . . ?
 F18 P3 F13 87.4(6) . . ?
 F18 P3 F14 90.9(9) . . ?
 F18 P3 F16 90.4(6) . . ?
 F20 P4 F19 80.7(6) . . ?
 F21 P4 F19 85.8(7) . . ?
 F21 P4 F20 87.8(6) . . ?
 F21 P4 F22 173.8(7) . . ?
 F21 P4 F23 88.9(7) . . ?
 F22 P4 F19 88.2(6) . . ?
 F22 P4 F20 92.9(6) . . ?
 F22 P4 F23 89.8(7) . . ?
 F23 P4 F19 94.0(7) . . ?
 F23 P4 F20 173.9(8) . . ?
 F24 P4 F19 177.7(9) . . ?
 F24 P4 F20 97.7(8) . . ?
 F24 P4 F21 92.4(9) . . ?
 F24 P4 F22 93.6(9) . . ?
 F24 P4 F23 87.5(8) . . ?
 C1A O1A C21A 120.2(4) . . ?
 C18A O3A C23A 117.5(4) . . ?
 C27A O5A C46A 119.3(7) . . ?
 C48A O7A C43A 118.2(7) . . ?
 C56A O9A C57A 121.0(6) . . ?
 C74A O11A C70A 132.7(19) . . ?
 C77A N1A C76A 125.0(12) . . ?
 C77A N1A C81A 123.7(11) . . ?
 C81A N1A C76A 111.0(12) . . ?
 C84A N2A C85A 122.7(14) . . ?
 C84A N2A C87A 127.6(19) . . ?
 C85A N2A C87A 109.0(17) . . ?
 O1A C1A C2A 116.3(4) . . ?
 O1A C1A C6A 123.1(5) . . ?
 C2A C1A C6A 120.6(5) . . ?
 C1A C2A C73A 121.0(5) . . ?
 C3A C2A C1A 118.9(5) . . ?
 C3A C2A C73A 120.0(5) . . ?
 C2A C3A C4A 121.4(5) . . ?
 C3A C4A C7A 127.7(5) . . ?
 C5A C4A C3A 119.2(5) . . ?
 C5A C4A C7A 113.0(4) . . ?
 C4A C5A C6A 121.1(5) . . ?
 C4A C5A C14A 114.7(5) . . ?
 C6A C5A C14A 124.2(5) . . ?
 C5A C6A C1A 118.7(5) . . ?
 C4A C7A C8A 105.0(5) . . ?
 C4A C7A C20A 106.0(4) . . ?
 C20A C7A C8A 104.5(4) . . ?
 C9A C8A C7A 126.7(7) . . ?
 C9A C8A C13A 119.5(7) . . ?
 C13A C8A C7A 113.7(5) . . ?
 C8A C9A C10A 120.8(9) . . ?
 C9A C10A C11A 119.6(7) . . ?
 C12A C11A C10A 118.7(7) . . ?
 C13A C12A C11A 120.9(9) . . ?
 C8A C13A C14A 113.0(5) . . ?
 C12A C13A C8A 120.4(7) . . ?
 C12A C13A C14A 126.5(7) . . ?
 C5A C14A C13A 103.7(4) . . ?
 C15A C14A C5A 105.1(4) . . ?
 C15A C14A C13A 105.9(5) . . ?
 C16A C15A C14A 126.3(5) . . ?
 C20A C15A C14A 113.7(4) . . ?
 C20A C15A C16A 120.1(5) . . ?
 C17A C16A C15A 120.6(5) . . ?
 C16A C17A C18A 118.7(4) . . ?
 C16A C17A C25A 121.2(5) . . ?
 C18A C17A C25A 120.1(4) . . ?
 O3A C18A C17A 114.5(4) . . ?
 O3A C18A C19A 124.4(5) . . ?
 C19A C18A C17A 121.1(5) . . ?
 C20A C19A C18A 118.6(5) . . ?
 C15A C20A C7A 113.5(5) . . ?
 C15A C20A C19A 120.9(5) . . ?
 C19A C20A C7A 125.6(5) . . ?
 O1A C21A C22A 107.6(5) . . ?
 O2A C22A C21A 107.3(7) . . ?
 O3A C23A C24A 105.7(6) . . ?
 O4A C24A C23A 106.9(7) . . ?
 C26A C25A C17A 113.8(4) . . ?
 C27A C26A C25A 121.0(5) . . ?
 C27A C26A C31A 117.1(5) . . ?
 C31A C26A C25A 121.9(5) . . ?
 O5A C27A C26A 116.8(5) . . ?
 O5A C27A C28A 121.6(6) . . ?
 C26A C27A C28A 121.6(6) . . ?
 C29A C28A C27A 119.9(6) . . ?
 C28A C29A C30A 120.8(5) . . ?
 C28A C29A C32A 125.9(6) . . ?
 C30A C29A C32A 113.2(6) . . ?
 C29A C30A C35A 113.7(5) . . ?
 C31A C30A C29A 119.0(5) . . ?
 C31A C30A C35A 127.3(6) . . ?
 C30A C31A C26A 121.5(5) . . ?
 C29A C32A C33A 106.2(5) . . ?
 C29A C32A C40A 104.9(5) . . ?
 C33A C32A C40A 107.2(6) . . ?
 C34A C33A C32A 111.4(6) . . ?
 C39A C33A C32A 127.4(9) . . ?
 C39A C33A C34A 121.1(8) . . ?
 C33A C34A C35A 114.3(6) . . ?
 C36A C34A C33A 119.7(8) . . ?
 C36A C34A C35A 126.0(9) . . ?
 C30A C35A C45A 104.6(5) . . ?
 C34A C35A C30A 106.7(6) . . ?
 C34A C35A C45A 104.9(5) . . ?
 C37A C36A C34A 119.4(11) . . ?
 C36A C37A C38A 120.4(9) . . ?
 C37A C38A C39A 120.6(9) . . ?
 C33A C39A C38A 118.7(11) . . ?
 C41A C40A C32A 128.3(7) . . ?
 C41A C40A C45A 118.2(6) . . ?
 C45A C40A C32A 113.4(5) . . ?
 C40A C41A C42A 122.5(7) . . ?
 C41A C42A C43A 117.8(5) . . ?
 C41A C42A C50A 120.2(6) . . ?
 C43A C42A C50A 122.0(6) . . ?
 O7A C43A C42A 118.8(5) . . ?
 O7A C43A C44A 119.5(7) . . ?
 C42A C43A C44A 121.7(6) . . ?
 C45A C44A C43A 118.7(7) . . ?
 C40A C45A C35A 111.8(6) . . ?
 C44A C45A C35A 127.1(7) . . ?
 C44A C45A C40A 121.1(5) . . ?
 O5A C46A C47A 106.9(13) . . ?
 O6A C47A C46A 111.7(15) . . ?
 O7A C48A C49A 117.5(13) . . ?
 C48A C49A O8A 106.0(14) . . ?
 C48A C49A O8B 128(4) . . ?
 C51A C50A C42A 112.7(4) . . ?
 C52A C51A C50A 121.3(6) . . ?
 C52A C51A C56A 118.8(5) . . ?
 C56A C51A C50A 119.7(6) . . ?
 C51A C52A C53A 121.4(5) . . ?
 C52A C53A C62A 127.6(5) . . ?
 C54A C53A C52A 118.7(5) . . ?
 C54A C53A C62A 113.7(4) . . ?
 C53A C54A C59A 113.3(5) . . ?
 C55A C54A C53A 121.0(5) . . ?
 C55A C54A C59A 125.7(5) . . ?
 C56A C55A C54A 119.1(5) . . ?
 O9A C56A C51A 116.2(5) . . ?
 O9A C56A C55A 122.9(6) . . ?
 C55A C56A C51A 120.9(5) . . ?
 O9A C57A C58A 109.5(9) . . ?
 C57A C58A O10A 109.5(12) . . ?
 C57A C58A O10B 118.4(16) . . ?
 C54A C59A C64A 104.0(4) . . ?
 C60A C59A C54A 106.3(4) . . ?
 C60A C59A C64A 107.1(5) . . ?
 C61A C60A C59A 113.1(4) . . ?
 C65A C60A C59A 128.0(6) . . ?
 C65A C60A C61A 119.0(6) . . ?
 C60A C61A C62A 112.8(4) . . ?
 C68A C61A C60A 120.9(5) . . ?
 C68A C61A C62A 126.3(6) . . ?
 C53A C62A C61A 104.5(5) . . ?
 C53A C62A C63A 104.4(4) . . ?
 C63A C62A C61A 106.0(4) . . ?
 C64A C63A C62A 113.1(5) . . ?
 C69A C63A C62A 126.9(5) . . ?
 C69A C63A C64A 120.0(5) . . ?
 C63A C64A C59A 113.8(4) . . ?
 C72A C64A C59A 125.5(5) . . ?
 C72A C64A C63A 120.7(5) . . ?
 C60A C65A C66A 120.3(8) . . ?
 C67A C66A C65A 120.8(6) . . ?
 C66A C67A C68A 120.4(7) . . ?
 C61A C68A C67A 118.6(7) . . ?
 C63A C69A C70A 119.5(5) . . ?
 C69A C70A O11A 116.2(10) . . ?
 C71A C70A O11A 121.0(9) . . ?
 C71A C70A C69A 121.0(5) . . ?
 C71A C70A O11B 113.0(7) . . ?
 O11B C70A C69A 124.8(7) . . ?
 C70A C71A C72A 118.7(5) . . ?
 C70A C71A C73A 121.2(5) . . ?
 C72A C71A C73A 120.1(5) . . ?
 C64A C72A C71A 120.0(5) . . ?
 C71A C73A C2A 114.2(4) . . ?
 O11A C74A C75A 115(2) . . ?
 O12A C75A C74A 87(2) . . ?
 C78A C77A N1A 122.9(10) . . ?
 C77A C78A C79A 120.1(9) . . ?
 C78A C79A C82A 119.8(8) . . ?
 C80A C79A C78A 118.2(10) . . ?
 C80A C79A C82A 121.7(9) . . ?
 C79A C80A C81A 123.7(10) . . ?
 N1A C81A C80A 110.6(10) . . ?
 C79A C82A C86A 117.5(9) . . ?
 C83A C82A C79A 121.9(8) . . ?
 C83A C82A C86A 118.7(11) . . ?
 C84A C83A C82A 120.5(12) . . ?
 N2A C84A C83A 119.2(15) . . ?
 C86A C85A N2A 118.9(13) . . ?
 C85A C86A C82A 118.8(13) . . ?
 C1 O1 C21 118.6(5) . . ?
 C18 O3 C23 119.2(4) . . ?
 C27 O5 C46 118.6(4) . . ?
 C43 O7 C48 115.1(5) . . ?
 C56 O9 C57 118.9(5) . . ?
 C70 O11 C74 119.2(5) . . ?
 O1 C1 C2 116.6(4) . . ?
 O1 C1 C6 122.1(4) . . ?
 C2 C1 C6 121.3(4) . . ?
 C1 C2 C3 119.2(4) . . ?
 C1 C2 C73 121.0(4) . . ?
 C3 C2 C73 119.7(4) . . ?
 C4 C3 C2 119.5(4) . . ?
 C3 C4 C5 120.2(4) . . ?
 C3 C4 C7 126.1(4) . . ?
 C5 C4 C7 113.5(4) . . ?
 C4 C5 C14 112.1(4) . . ?
 C6 C5 C4 120.3(4) . . ?
 C6 C5 C14 127.6(4) . . ?
 C5 C6 C1 119.5(4) . . ?
 C8 C7 C4 104.4(4) . . ?
 C8 C7 C20 106.8(3) . . ?
 C20 C7 C4 105.0(3) . . ?
 C9 C8 C7 126.0(5) . . ?
 C9 C8 C13 120.7(5) . . ?
 C13 C8 C7 113.3(4) . . ?
 C8 C9 C10 118.4(6) . . ?
 C11 C10 C9 121.6(6) . . ?
 C10 C11 C12 119.5(6) . . ?
 C13 C12 C11 120.8(6) . . ?
 C8 C13 C14 112.2(4) . . ?
 C12 C13 C8 118.9(5) . . ?
 C12 C13 C14 128.8(5) . . ?
 C13 C14 C5 104.1(3) . . ?
 C13 C14 C15 108.0(4) . . ?
 C15 C14 C5 106.5(3) . . ?
 C16 C15 C14 127.1(4) . . ?
 C16 C15 C20 119.7(4) . . ?
 C20 C15 C14 113.1(4) . . ?
 C15 C16 C17 120.3(4) . . ?
 C16 C17 C25 121.5(4) . . ?
 C18 C17 C16 118.6(4) . . ?
 C18 C17 C25 119.9(4) . . ?
 O3 C18 C17 115.9(4) . . ?
 O3 C18 C19 122.5(4) . . ?
 C17 C18 C19 121.5(4) . . ?
 C20 C19 C18 118.4(4) . . ?
 C15 C20 C7 113.2(4) . . ?
 C19 C20 C7 125.3(4) . . ?
 C19 C20 C15 121.4(4) . . ?
 O1 C21 C22 107.8(6) . . ?
 O2 C22 C21 106.7(10) . . ?
 O3 C23 C24 107.2(5) . . ?
 O4 C24 C23 109.7(5) . . ?
 C17 C25 C26 111.7(4) . . ?
 C27 C26 C25 120.0(4) . . ?
 C31 C26 C25 122.2(4) . . ?
 C31 C26 C27 117.8(4) . . ?
 O5 C27 C26 114.1(4) . . ?
 C28 C27 O5 123.0(4) . . ?
 C28 C27 C26 122.9(4) . . ?
 C27 C28 C29 117.5(4) . . ?
 C28 C29 C32 125.9(4) . . ?
 C30 C29 C28 120.6(4) . . ?
 C30 C29 C32 113.4(4) . . ?
 C29 C30 C35 112.9(4) . . ?
 C31 C30 C29 120.5(4) . . ?
 C31 C30 C35 126.6(4) . . ?
 C30 C31 C26 120.7(4) . . ?
 C33 C32 C29 105.4(4) . . ?
 C40 C32 C29 105.0(4) . . ?
 C40 C32 C33 106.2(4) . . ?
 C34 C33 C32 112.4(4) . . ?
 C39 C33 C32 126.8(5) . . ?
 C39 C33 C34 120.8(5) . . ?
 C33 C34 C35 113.4(4) . . ?
 C36 C34 C33 120.3(5) . . ?
 C36 C34 C35 126.3(5) . . ?
 C30 C35 C34 106.6(4) . . ?
 C45 C35 C30 106.1(4) . . ?
 C45 C35 C34 104.7(4) . . ?
 C34 C36 C37 117.8(5) . . ?
 C38 C37 C36 121.5(5) . . ?
 C37 C38 C39 120.7(5) . . ?
 C33 C39 C38 118.8(5) . . ?
 C41 C40 C32 126.6(4) . . ?
 C41 C40 C45 120.2(4) . . ?
 C45 C40 C32 113.1(4) . . ?
 C42 C41 C40 121.3(4) . . ?
 C41 C42 C43 118.3(4) . . ?
 C41 C42 C50 120.2(5) . . ?
 C43 C42 C50 121.5(5) . . ?
 C42 C43 O7 119.5(4) . . ?
 C42 C43 C44 122.0(5) . . ?
 C44 C43 O7 118.5(5) . . ?
 C43 C44 C45 119.1(5) . . ?
 C40 C45 C35 113.2(4) . . ?
 C40 C45 C44 119.1(4) . . ?
 C44 C45 C35 127.7(4) . . ?
 O5 C46 C47 104.5(5) . . ?
 O6 C47 C46 105.8(5) . . ?
 C49 C48 O7 118.0(9) . . ?
 C48 C49 O8 95.0(12) . . ?
 C48 C49 O0AA 118.1(12) . . ?
 C42 C50 C51 113.9(4) . . ?
 C52 C51 C50 118.3(5) . . ?
 C56 C51 C50 121.9(4) . . ?
 C56 C51 C52 119.8(4) . . ?
 C51 C52 C53 120.3(5) . . ?
 C52 C53 C62 127.4(5) . . ?
 C54 C53 C52 118.4(4) . . ?
 C54 C53 C62 114.2(4) . . ?
 C53 C54 C59 113.0(4) . . ?
 C55 C54 C53 122.6(4) . . ?
 C55 C54 C59 124.3(5) . . ?
 C54 C55 C56 118.0(5) . . ?
 O9 C56 C55 123.1(5) . . ?
 C51 C56 O9 116.0(4) . . ?
 C51 C56 C55 120.8(4) . . ?
 O9 C57 C58 105.4(6) . . ?
 O10 C58 C57 113.4(9) . . ?
 C54 C59 C60 106.4(4) . . ?
 C64 C59 C54 104.8(4) . . ?
 C64 C59 C60 104.1(4) . . ?
 C61 C60 C59 112.5(4) . . ?
 C65 C60 C59 126.5(6) . . ?
 C65 C60 C61 120.9(5) . . ?
 C60 C61 C62 113.5(4) . . ?
 C60 C61 C68 119.9(5) . . ?
 C68 C61 C62 126.6(6) . . ?
 C53 C62 C61 107.7(5) . . ?
 C53 C62 C63 105.4(4) . . ?
 C61 C62 C63 104.9(4) . . ?
 C64 C63 C62 111.2(4) . . ?
 C69 C63 C62 127.2(5) . . ?
 C69 C63 C64 121.7(4) . . ?
 C63 C64 C59 114.4(4) . . ?
 C72 C64 C59 127.0(4) . . ?
 C72 C64 C63 118.6(4) . . ?
 C66 C65 C60 118.3(7) . . ?
 C65 C66 C67 121.1(7) . . ?
 C68 C67 C66 120.9(6) . . ?
 C67 C68 C61 118.8(7) . . ?
 C63 C69 C70 119.0(4) . . ?
 O11 C70 C69 122.8(4) . . ?
 O11 C70 C71 116.2(4) . . ?
 C69 C70 C71 121.0(4) . . ?
 C70 C71 C73 119.9(4) . . ?
 C72 C71 C70 119.3(4) . . ?
 C72 C71 C73 120.8(4) . . ?
 C71 C72 C64 120.4(4) . . ?
 C2 C73 C71 113.0(3) . . ?
 O11 C74 C75 105.2(6) . . ?
 O12 C75 C74 108.3(7) . . ?
 C77 N1 C76 117.8(6) . . ?
 C81 N1 C76 122.6(6) . . ?
 C81 N1 C77 119.6(6) . . ?
 C84 N2 C85 119.9(6) . . ?
 C84 N2 C87 122.7(7) . . ?
 C85 N2 C87 117.4(7) . . ?
 N1 C77 C78 120.9(6) . . ?
 C79 C78 C77 120.5(6) . . ?
 C78 C79 C80 117.8(6) . . ?
 C78 C79 C82 121.5(5) . . ?
 C80 C79 C82 120.7(5) . . ?
 C79 C80 C81 119.8(7) . . ?
 N1 C81 C80 121.2(7) . . ?
 C83 C82 C79 122.0(5) . . ?
 C83 C82 C86 117.0(6) . . ?
 C86 C82 C79 120.9(5) . . ?
 C84 C83 C82 120.4(6) . . ?
 N2 C84 C83 121.0(6) . . ?
 C86 C85 N2 121.8(6) . . ?
 C85 C86 C82 119.7(6) . . ?
 C70A O11B C74B 120.5(10) . . ?
 O11B C74B C75B 106.6(14) . . ?
 O12B C75B C74B 109(2) . . ?

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
 O4A H4A O2 0.82 1.99 2.704(11) 145.3 . yes
 O8A H8A F2 0.82 2.51 3.09(3) 128.5 1_654 yes
 O8A H8A F3 0.82 2.41 3.01(3) 130.3 1_654 yes
 O8A H8A F4 0.82 2.39 3.21(3) 174.1 1_654 yes
 O2 H2 O1 0.82 2.49 2.876(8) 110.4 . yes
 O6 H6 F9 0.82 2.28 2.950(8) 139.8 1_655 yes
 O6 H6 F12 0.82 2.13 2.867(9) 149.5 1_655 yes
 O10 H10 O0AA 0.82 2.22 2.93(2) 144.7 1_655 yes
 O0AA H0AA F17 0.82 1.86 2.45(3) 127.8 . yes

_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  1.523
_oxdiff_exptl_absorpt_empirical_full_min  0.674
