data_exp_3160
_audit_creation_date               2023-04-06
_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           'C80 H62, 2(C H2 Cl2)'
_chemical_formula_sum              'C82 H66 Cl4'
_chemical_formula_weight           1193.14
_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'
 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                     13.6473(8)
_cell_length_b                     15.2085(4)
_cell_length_c                     16.9424(6)
_cell_angle_alpha                  88.218(2)
_cell_angle_beta                   66.842(4)
_cell_angle_gamma                  85.464(3)
_cell_volume                       3223.0(3)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      12470
_cell_measurement_temperature      172(1)
_cell_measurement_theta_max        73.5930
_cell_measurement_theta_min        3.5190
_shelx_estimated_absorpt_T_max     0.603
_shelx_estimated_absorpt_T_min     0.532
_exptl_absorpt_coefficient_mu      2.009
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.26161
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light orange'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.229
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1252
_exptl_crystal_size_max            0.36
_exptl_crystal_size_mid            0.32
_exptl_crystal_size_min            0.28
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1183
_diffrn_reflns_av_unetI/netI       0.0775
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         20
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              77240
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          67.076
_diffrn_reflns_theta_max           67.076
_diffrn_reflns_theta_min           3.532
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        172(1)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -14.00  12.00   1.00    4.00    --    0.00  37.00 120.00   26
  2  ω     26.00  54.00   1.00    4.00    --    0.00  37.00 120.00   28
  3  ω     42.00  89.00   1.00    4.00    --    0.00  57.00  90.00   47
  4  ω     50.00  86.00   1.00    4.00    --    0.00  77.00   0.00   36
  5  ω    -29.00  14.00   1.00    4.00    --    0.00  82.00-120.00   43
  6  ω    -17.00  35.00   1.00    4.00    --    0.00  37.00  60.00   52
  7  ω    -26.00  19.00   1.00    4.00    --    0.00 -37.00  30.00   45
  8  ω     31.00  73.00   1.00    4.00    --    0.00  82.00-120.00   42
  9  ω    -89.00 -42.00   1.00    4.00    --    0.00 -37.00  30.00   47
 10  ω    -20.00  21.00   1.00    4.00    --    0.00  77.00   0.00   41
 11  ω     46.00  88.00   1.00    4.00    --    0.00  37.00  60.00   42
 12  ω    -24.00  77.00   1.00    4.00    --    0.00  19.00 -30.00  101
 13  ω    -20.00  21.00   1.00    4.00    --    0.00  57.00  90.00   41
 14  ω    -22.00  70.00   1.00    4.00    --    0.00  57.00-180.00   92
 15  ω    160.00 185.00   1.00    4.00    --   95.80  70.00-121.19   25
 16  ω     68.00 119.00   1.00    4.00    --   95.80  70.00-121.19   51
 17  ω     68.00 137.00   1.00    4.00    --   95.80  70.00 -29.24   69
 18  ω    149.00 175.00   1.00    4.00    --   95.80  76.00  51.18   26
 19  ω     65.00  91.00   1.00    4.00    --   95.80  76.00  51.18   26
 20  ω     69.00 185.00   1.00    4.00    --   95.80  67.00-101.53  116
 21  ω     76.00 122.00   1.00    4.00    --   95.80  33.00 150.03   46
 22  ω     77.00 124.00   1.00    4.00    --   95.80 -82.00 150.00   47
 23  ω     11.00 128.00   1.00    4.00    --   95.80 -82.00   0.00  117
 24  ω     65.00  91.00   1.00    4.00    --   95.80  77.00  30.00   26
 25  ω     65.00  90.00   1.00    4.00    --   95.80  77.00 120.00   25
 26  ω     63.00  88.00   1.00    4.00    --   95.80  82.00  30.00   25
 27  ω     72.00 124.00   1.00    4.00    --   95.80 -82.00-150.00   52
 28  ω     65.00  91.00   1.00    4.00    --   95.80  77.00 -90.00   26
 29  ω     68.00 128.00   1.00    4.00    --   95.80 -82.00 -90.00   60
 30  ω     65.00  91.00   1.00    4.00    --   95.80  82.00  90.00   26
 31  ω     35.00  71.00   1.00    4.00    --   95.80 -82.00 150.00   36
 32  ω     63.00  98.00   1.00    4.00    --   95.80  81.00-173.11   35
 33  ω      7.00  33.00   1.00    4.00    --   95.80 -82.00 150.00   26
 34  ω     65.00  92.00   1.00    4.00    --   95.80  77.00-150.00   27
 35  ω    129.00 167.00   1.00    4.00    --   95.80  76.00  -4.16   38
 36  ω     76.00 136.00   1.00    4.00    --   95.80  36.00-148.32   60
 37  ω    114.00 185.00   1.00    4.00    --   95.80  82.00 150.00   71
 38  ω     64.00  90.00   1.00    4.00    --   95.80  82.00 150.00   26
 39  ω     61.00 127.00   1.00    4.00    --   95.80 -82.00  90.00   66
 40  ω     22.00  47.00   1.00    4.00    --   95.80 -82.00  90.00   25
 41  ω     63.00  89.00   1.00    4.00    --   95.80  82.00-144.41   26
 42  ω     65.00  90.00   1.00    4.00    --   95.80  77.00  60.00   25
 43  ω     63.00  88.00   1.00    4.00    --   95.80  82.00-120.00   25
 44  ω     75.00 109.00   1.00    4.00    --   95.80  45.00 -60.00   34
 45  ω     75.00 155.00   1.00    4.00    --   95.80  45.00  60.00   80
 46  ω     65.00  91.00   1.00    4.00    --   95.80  76.00  -4.16   26
 47  ω     75.00 160.00   1.00    4.00    --   95.80  45.00 150.00   85
 48  ω      7.00 125.00   1.00    4.00    --   95.80 -77.00  60.00  118
 49  ω     65.00  91.00   1.00    4.00    --   95.80  77.00-180.00   26
 50  ω     71.00 118.00   1.00    4.00    --   95.80  58.00 -38.23   47
 51  ω    123.00 183.00   1.00    4.00    --   95.80  58.00 -38.23   60
 52  ω     65.00 105.00   1.00    4.00    --   95.80  77.00  90.00   40
 53  ω    109.00 185.00   1.00    4.00    --   95.80  82.00   0.00   76
 54  ω     43.00  68.00   1.00    4.00    --   95.80 -82.00-150.00   25
 55  ω     68.00  93.00   1.00    4.00    --   95.80  69.00 -61.32   25
 56  ω     71.00  97.00   1.00    4.00    --   95.80  61.00 -60.00   26
 57  ω     63.00  89.00   1.00    4.00    --   95.80  82.00  60.00   26
 58  ω     63.00  97.00   1.00    4.00    --   95.80  82.00   0.00   34
 59  ω     78.00 173.00   1.00    4.00    --   95.80  45.00-120.00   95
 60  ω     72.00 172.00   1.00    4.00    --   95.80  61.00 -30.00  100
 61  ω     65.00 101.00   1.00    4.00    --   95.80  77.00   0.00   36
 62  ω     65.00  90.00   1.00    4.00    --   95.80  77.00 150.00   25
 63  ω     63.00  88.00   1.00    4.00    --   95.80  82.00 -60.00   25
 64  ω     64.00  89.00   1.00    4.00    --   95.80  82.00 -21.82   25
 65  ω     67.00 182.00   1.00    4.00    --   95.80  73.00  77.61  115
 66  ω    109.00 185.00   1.00    4.00    --   95.80  82.00  60.00   76
 67  ω     64.00  90.00   1.00    4.00    --   95.80  82.00 120.00   26
 68  ω     63.00  89.00   1.00    4.00    --   95.80  82.00 -30.00   26
 69  ω     69.00 109.00   1.00    4.00    --   95.80  66.00  58.86   40
 70  ω    153.00 180.00   1.00    4.00    --   95.80  60.00 164.17   27
 71  ω     71.00 107.00   1.00    4.00    --   95.80  60.00 164.17   36
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0269674000
_diffrn_orient_matrix_UB_12        0.0924518000
_diffrn_orient_matrix_UB_13        -0.0384690000
_diffrn_orient_matrix_UB_21        0.0758459000
_diffrn_orient_matrix_UB_22        -0.0421105000
_diffrn_orient_matrix_UB_23        -0.0860534000
_diffrn_orient_matrix_UB_31        -0.0931577000
_diffrn_orient_matrix_UB_32        0.0022522000
_diffrn_orient_matrix_UB_33        -0.0299140000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8743
_reflns_number_total               11475
_reflns_odcompleteness_completeness  99.64
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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           0.863
_refine_diff_density_min           -0.799
_refine_diff_density_rms           0.087
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.042
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       787
_refine_ls_number_reflns           11475
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1243
_refine_ls_R_factor_gt             0.1044
_refine_ls_restrained_S_all        1.042
_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)+(0.1344P)²+11.0877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2999
_refine_ls_wR_factor_ref           0.3139
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C56(H56), C87(H87)
2.b Secondary CH2 refined with riding coordinates:
 C100(H10A,H10B), C101(H10C,H10D)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C12(H12), C14(H14), C21(H21), C23(H23), C30(H30), C32(H32),
 C52(H52), C53(H53), C54(H54), C58(H58), C59(H59), C60(H60), C64(H64), C65(H65),
  C68(H68), C69(H69), C73(H73), C74(H74), C75(H75), C83(H83), C84(H84), C85(H85)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_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
 C1 C 0.4406(4) 0.4049(3) 0.4079(3) 0.0388(11) Uani 1 1 d . . . . .
 C2 C 0.3873(4) 0.3292(3) 0.4437(3) 0.0322(10) Uani 1 1 d . . . . .
 C3 C 0.2850(4) 0.3200(4) 0.4447(3) 0.0410(12) Uani 1 1 d . . . . .
 C4 C 0.2394(5) 0.3864(4) 0.4089(4) 0.0530(15) Uani 1 1 d . . . . .
 H4 H 0.169894 0.380565 0.410376 0.064 Uiso 1 1 calc R . . . .
 C0AA C 0.2913(6) 0.4606(4) 0.3714(4) 0.0571(16) Uani 1 1 d . . . . .
 C6 C 0.3915(5) 0.4686(4) 0.3721(3) 0.0497(14) Uani 1 1 d . . . . .
 H6 H 0.428065 0.519493 0.347173 0.060 Uiso 1 1 calc R . . . .
 C7 C 0.2234(5) 0.2410(5) 0.4837(4) 0.0564(15) Uani 1 1 d . . . . .
 H7A H 0.264893 0.187383 0.454589 0.085 Uiso 1 1 calc GR . . . .
 H7B H 0.155065 0.246567 0.477017 0.085 Uiso 1 1 calc GR . . . .
 H7C H 0.210257 0.237517 0.544837 0.085 Uiso 1 1 calc GR . . . .
 C8 C 0.5479(4) 0.4201(3) 0.4071(3) 0.0433(12) Uani 1 1 d . . . . .
 H8A H 0.544646 0.417450 0.465941 0.065 Uiso 1 1 calc GR . . . .
 H8B H 0.568701 0.478231 0.382534 0.065 Uiso 1 1 calc GR . . . .
 H8C H 0.600720 0.374439 0.372297 0.065 Uiso 1 1 calc GR . . . .
 C9 C 0.2412(8) 0.5323(5) 0.3314(6) 0.097(3) Uani 1 1 d . . . . .
 H9A H 0.175963 0.512194 0.328986 0.146 Uiso 1 1 calc GR . . . .
 H9B H 0.291863 0.544835 0.273167 0.146 Uiso 1 1 calc GR . . . .
 H9C H 0.223542 0.585957 0.366273 0.146 Uiso 1 1 calc GR . . . .
 C10 C 0.3984(4) 0.1966(3) 1.1509(3) 0.0347(10) Uani 1 1 d . . . . .
 C11 C 0.4493(4) 0.1136(3) 1.1534(3) 0.0371(11) Uani 1 1 d . . . . .
 C12 C 0.3987(5) 0.0553(4) 1.2188(3) 0.0495(14) Uani 1 1 d . . . . .
 H12 H 0.434026 -0.000681 1.220606 0.059 Uiso 1 1 calc R . . . .
 C13 C 0.2978(5) 0.0765(4) 1.2817(3) 0.0558(16) Uani 1 1 d . . . . .
 C14 C 0.2492(5) 0.1587(4) 1.2785(3) 0.0530(15) Uani 1 1 d . . . . .
 H14 H 0.180825 0.174429 1.321682 0.064 Uiso 1 1 calc R . . . .
 C15 C 0.2967(4) 0.2197(4) 1.2142(3) 0.0427(12) Uani 1 1 d . . . . .
 C16 C 0.2363(5) 0.3067(5) 1.2138(4) 0.0604(17) Uani 1 1 d . . . . .
 H16A H 0.277500 0.354853 1.218199 0.091 Uiso 1 1 calc GR . . . .
 H16B H 0.167006 0.309268 1.262587 0.091 Uiso 1 1 calc GR . . . .
 H16C H 0.224892 0.312691 1.160156 0.091 Uiso 1 1 calc GR . . . .
 C17 C 0.5563(5) 0.0834(4) 1.0844(3) 0.0485(14) Uani 1 1 d . . . . .
 H17A H 0.546940 0.071062 1.031465 0.073 Uiso 1 1 calc GR . . . .
 H17B H 0.585264 0.029743 1.103516 0.073 Uiso 1 1 calc GR . . . .
 H17C H 0.605835 0.129853 1.073636 0.073 Uiso 1 1 calc GR . . . .
 C18 C 0.2429(7) 0.0098(6) 1.3510(4) 0.085(3) Uani 1 1 d . . . . .
 H18A H 0.232255 -0.042789 1.324167 0.128 Uiso 1 1 calc GR . . . .
 H18B H 0.173510 0.036068 1.390287 0.128 Uiso 1 1 calc GR . . . .
 H18C H 0.287643 -0.006792 1.383100 0.128 Uiso 1 1 calc GR . . . .
 C19 C 0.9432(4) 0.3374(3) 0.9369(3) 0.0330(10) Uani 1 1 d . . . . .
 C20 C 0.9858(4) 0.4184(3) 0.9042(3) 0.0352(11) Uani 1 1 d . . . . .
 C21 C 1.0828(4) 0.4354(3) 0.9069(3) 0.0379(11) Uani 1 1 d . . . . .
 H21 H 1.111046 0.490466 0.885869 0.046 Uiso 1 1 calc R . . . .
 C22 C 1.1404(4) 0.3759(4) 0.9388(3) 0.0399(12) Uani 1 1 d . . . . .
 C23 C 1.0950(4) 0.2963(4) 0.9721(3) 0.0430(12) Uani 1 1 d . . . . .
 H23 H 1.132082 0.254712 0.995402 0.052 Uiso 1 1 calc R . . . .
 C24 C 0.9978(4) 0.2767(3) 0.9719(3) 0.0384(11) Uani 1 1 d . . . . .
 C25 C 0.9510(5) 0.1905(4) 1.0094(4) 0.0515(14) Uani 1 1 d . . . . .
 H25A H 0.887732 0.202277 1.062418 0.077 Uiso 1 1 calc GR . . . .
 H25B H 1.004313 0.152351 1.022011 0.077 Uiso 1 1 calc GR . . . .
 H25C H 0.930681 0.161209 0.967963 0.077 Uiso 1 1 calc GR . . . .
 C26 C 0.9285(4) 0.4857(4) 0.8675(3) 0.0456(13) Uani 1 1 d . . . . .
 H26A H 0.945668 0.471548 0.807268 0.068 Uiso 1 1 calc GR . . . .
 H26B H 0.951263 0.544395 0.871239 0.068 Uiso 1 1 calc GR . . . .
 H26C H 0.851237 0.484998 0.900118 0.068 Uiso 1 1 calc GR . . . .
 C27 C 1.2458(4) 0.3955(4) 0.9398(4) 0.0507(14) Uani 1 1 d . . . . .
 H27A H 1.262140 0.455465 0.918502 0.076 Uiso 1 1 calc GR . . . .
 H27B H 1.301917 0.353231 0.902961 0.076 Uiso 1 1 calc GR . . . .
 H27C H 1.242341 0.390610 0.998674 0.076 Uiso 1 1 calc GR . . . .
 C28 C 0.9281(4) 0.1124(3) 0.3043(3) 0.0312(10) Uani 1 1 d . . . . .
 C29 C 0.9899(4) 0.1618(3) 0.2335(3) 0.0339(10) Uani 1 1 d . . . . .
 C30 C 1.0796(4) 0.1204(3) 0.1707(3) 0.0367(11) Uani 1 1 d . . . . .
 H30 H 1.120250 0.153547 0.121877 0.044 Uiso 1 1 calc R . . . .
 C31 C 1.1122(4) 0.0327(3) 0.1762(3) 0.0393(11) Uani 1 1 d . . . . .
 C32 C 1.0495(4) -0.0147(3) 0.2469(3) 0.0415(12) Uani 1 1 d . . . . .
 H32 H 1.069475 -0.075209 0.251774 0.050 Uiso 1 1 calc R . . . .
 C33 C 0.9577(4) 0.0241(3) 0.3112(3) 0.0389(11) Uani 1 1 d . . . . .
 C34 C 0.8924(5) -0.0305(4) 0.3870(4) 0.0563(16) Uani 1 1 d . . . . .
 H34A H 0.914352 -0.022341 0.434678 0.085 Uiso 1 1 calc GR . . . .
 H34B H 0.904163 -0.092863 0.370649 0.085 Uiso 1 1 calc GR . . . .
 H34C H 0.816503 -0.011546 0.404719 0.085 Uiso 1 1 calc GR . . . .
 C35 C 0.9593(5) 0.2579(4) 0.2243(3) 0.0487(14) Uani 1 1 d . . . . .
 H35A H 0.884782 0.264870 0.230154 0.073 Uiso 1 1 calc GR . . . .
 H35B H 1.005764 0.279080 0.167657 0.073 Uiso 1 1 calc GR . . . .
 H35C H 0.967651 0.292131 0.269012 0.073 Uiso 1 1 calc GR . . . .
 C36 C 1.2115(5) -0.0105(4) 0.1083(4) 0.0555(15) Uani 1 1 d . . . . .
 H36A H 1.210926 0.002409 0.051428 0.083 Uiso 1 1 calc GR . . . .
 H36B H 1.213483 -0.074471 0.117413 0.083 Uiso 1 1 calc GR . . . .
 H36C H 1.274813 0.012438 0.111784 0.083 Uiso 1 1 calc GR . . . .
 C50 C 0.6404(3) 0.2471(3) 0.6749(3) 0.0273(9) Uani 1 1 d . . . . .
 C51 C 0.5462(3) 0.2763(3) 0.6586(3) 0.0285(9) Uani 1 1 d . . . . .
 C52 C 0.4595(4) 0.3272(3) 0.7182(3) 0.0330(10) Uani 1 1 d . . . . .
 H52 H 0.462327 0.343257 0.770974 0.040 Uiso 1 1 calc R . . . .
 C53 C 0.3718(4) 0.3539(3) 0.7020(3) 0.0373(11) Uani 1 1 d . . . . .
 H53 H 0.314547 0.388693 0.742889 0.045 Uiso 1 1 calc R . . . .
 C54 C 0.3661(4) 0.3298(3) 0.6247(3) 0.0354(11) Uani 1 1 d . . . . .
 H54 H 0.302875 0.345716 0.615156 0.043 Uiso 1 1 calc R . . . .
 C55 C 0.4497(4) 0.2841(3) 0.5630(3) 0.0305(10) Uani 1 1 d . . . . .
 C56 C 0.4399(4) 0.2568(3) 0.4815(3) 0.0320(10) Uani 1 1 d . . . . .
 H56 H 0.389141 0.209007 0.499252 0.038 Uiso 1 1 calc R . . . .
 C57 C 0.5415(4) 0.2155(3) 0.4128(3) 0.0318(10) Uani 1 1 d . . . . .
 C58 C 0.5402(4) 0.1894(3) 0.3365(3) 0.0371(11) Uani 1 1 d . . . . .
 H58 H 0.475805 0.197170 0.327238 0.045 Uiso 1 1 calc R . . . .
 C59 C 0.6329(5) 0.1514(4) 0.2722(3) 0.0435(13) Uani 1 1 d . . . . .
 H59 H 0.630171 0.133241 0.219969 0.052 Uiso 1 1 calc R . . . .
 C60 C 0.7267(4) 0.1398(3) 0.2830(3) 0.0366(11) Uani 1 1 d . . . . .
 H60 H 0.788746 0.114456 0.238231 0.044 Uiso 1 1 calc R . . . .
 C61 C 0.7324(4) 0.1654(3) 0.3605(3) 0.0321(10) Uani 1 1 d . . . . .
 C62 C 0.8292(4) 0.1536(3) 0.3740(3) 0.0320(10) Uani 1 1 d . . . . .
 C63 C 0.8317(4) 0.1788(3) 0.4507(3) 0.0310(10) Uani 1 1 d . . . . .
 C64 C 0.9290(4) 0.1711(3) 0.4651(3) 0.0371(11) Uani 1 1 d . . . . .
 H64 H 0.993536 0.149844 0.420161 0.045 Uiso 1 1 calc R . . . .
 C65 C 0.9310(4) 0.1930(4) 0.5407(3) 0.0393(11) Uani 1 1 d . . . . .
 H65 H 0.997804 0.190194 0.546273 0.047 Uiso 1 1 calc R . . . .
 C66 C 0.8362(4) 0.2206(3) 0.6130(3) 0.0366(11) Uani 1 1 d . . . . .
 C67 C 0.8380(4) 0.2465(3) 0.6914(3) 0.0320(10) Uani 1 1 d . . . . .
 C68 C 0.9352(4) 0.2604(3) 0.7010(3) 0.0328(10) Uani 1 1 d . . . . .
 H68 H 1.000942 0.254132 0.652332 0.039 Uiso 1 1 calc R . . . .
 C69 C 0.9360(4) 0.2824(3) 0.7778(3) 0.0329(10) Uani 1 1 d . . . . .
 H69 H 1.001940 0.293597 0.780898 0.039 Uiso 1 1 calc R . . . .
 C70 C 0.8408(4) 0.2893(3) 0.8539(3) 0.0317(10) Uani 1 1 d . . . . .
 C71 C 0.8408(4) 0.3151(3) 0.9324(3) 0.0347(10) Uani 1 1 d . . . . .
 C72 C 0.7449(4) 0.3195(3) 1.0073(3) 0.0311(10) Uani 1 1 d . . . . .
 C73 C 0.7405(4) 0.3487(3) 1.0875(3) 0.0375(11) Uani 1 1 d . . . . .
 H73 H 0.803182 0.367671 1.091371 0.045 Uiso 1 1 calc R . . . .
 C74 C 0.6489(4) 0.3501(4) 1.1583(3) 0.0419(12) Uani 1 1 d . . . . .
 H74 H 0.647441 0.371781 1.210720 0.050 Uiso 1 1 calc R . . . .
 C75 C 0.5552(4) 0.3199(3) 1.1556(3) 0.0383(11) Uani 1 1 d . . . . .
 H75 H 0.492145 0.319154 1.206539 0.046 Uiso 1 1 calc R . . . .
 C76 C 0.5550(4) 0.2918(3) 1.0802(3) 0.0312(10) Uani 1 1 d . . . . .
 C77 C 0.6486(4) 0.2936(3) 1.0032(3) 0.0303(10) Uani 1 1 d . . . . .
 C78 C 0.6480(4) 0.2699(3) 0.9221(3) 0.0298(10) Uani 1 1 d . . . . .
 C79 C 0.7418(4) 0.2694(3) 0.8489(3) 0.0280(9) Uani 1 1 d . . . . .
 C80 C 0.7405(4) 0.2520(3) 0.7664(3) 0.0291(10) Uani 1 1 d . . . . .
 C81 C 0.6426(4) 0.2421(3) 0.7586(3) 0.0272(9) Uani 1 1 d . . . . .
 C82 C 0.5505(4) 0.2235(3) 0.8361(3) 0.0290(10) Uani 1 1 d . . . . .
 C83 C 0.4644(4) 0.1807(3) 0.8334(3) 0.0338(10) Uani 1 1 d . . . . .
 H83 H 0.465369 0.163521 0.779652 0.041 Uiso 1 1 calc R . . . .
 C84 C 0.3784(4) 0.1635(3) 0.9080(3) 0.0354(11) Uani 1 1 d . . . . .
 H84 H 0.321573 0.132877 0.905649 0.042 Uiso 1 1 calc R . . . .
 C85 C 0.3751(4) 0.1911(3) 0.9871(3) 0.0341(10) Uani 1 1 d . . . . .
 H85 H 0.313178 0.183079 1.037603 0.041 Uiso 1 1 calc R . . . .
 C86 C 0.4598(4) 0.2297(3) 0.9930(3) 0.0329(10) Uani 1 1 d . . . . .
 C87 C 0.4512(4) 0.2611(3) 1.0787(3) 0.0315(10) Uani 1 1 d . . . . .
 H87 H 0.400568 0.315031 1.091676 0.038 Uiso 1 1 calc R . . . .
 C88 C 0.5517(4) 0.2421(3) 0.9174(3) 0.0282(9) Uani 1 1 d . . . . .
 C89 C 0.6371(4) 0.2012(3) 0.4277(3) 0.0308(10) Uani 1 1 d . . . . .
 C90 C 0.6393(4) 0.2216(3) 0.5090(3) 0.0275(9) Uani 1 1 d . . . . .
 C91 C 0.7345(4) 0.2096(3) 0.5208(3) 0.0314(10) Uani 1 1 d . . . . .
 C92 C 0.7367(4) 0.2264(3) 0.6034(3) 0.0310(10) Uani 1 1 d . . . . .
 C93 C 0.5440(4) 0.2595(3) 0.5774(3) 0.0290(9) Uani 1 1 d . . . . .
 Cl1 Cl 0.16725(18) 0.02547(13) 0.88741(13) 0.0841(6) Uani 1 1 d . . . . .
 Cl2 Cl 0.2575(4) 0.1386(4) 0.7422(3) 0.222(3) Uani 1 1 d . . . . .
 C100 C 0.1536(10) 0.0973(9) 0.8119(7) 0.131(4) Uani 1 1 d . . . . .
 H10A H 0.119099 0.066546 0.780087 0.157 Uiso 1 1 calc R . . . .
 H10B H 0.103041 0.147022 0.842856 0.157 Uiso 1 1 calc R . . . .
 Cl3 Cl 0.9350(3) 0.4241(3) 0.4318(3) 0.1646(16) Uani 1 1 d . . . . .
 Cl4 Cl 0.82939(18) 0.47894(16) 0.31908(15) 0.1010(8) Uani 1 1 d . . . . .
 C101 C 0.8177(7) 0.4362(8) 0.4181(5) 0.103(3) Uani 1 1 d . . . . .
 H10C H 0.766567 0.475660 0.463655 0.123 Uiso 1 1 calc R . . . .
 H10D H 0.787505 0.378009 0.425400 0.123 Uiso 1 1 calc R . . . .


_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
 C1 C2 1.401(7) . ?
 C1 C6 1.391(7) . ?
 C1 C8 1.495(7) . ?
 C2 C3 1.408(7) . ?
 C2 C56 1.527(6) . ?
 C3 C4 1.391(7) . ?
 C3 C7 1.503(8) . ?
 C4 H4 0.9500 . ?
 C4 C0AA 1.381(9) . ?
 C0AA C6 1.387(9) . ?
 C0AA C9 1.521(8) . ?
 C6 H6 0.9500 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 C11 1.398(7) . ?
 C10 C15 1.406(7) . ?
 C10 C87 1.525(6) . ?
 C11 C12 1.387(7) . ?
 C11 C17 1.515(7) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.391(9) . ?
 C13 C14 1.378(9) . ?
 C13 C18 1.524(8) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.394(8) . ?
 C15 C16 1.505(8) . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C19 C20 1.406(7) . ?
 C19 C24 1.401(7) . ?
 C19 C71 1.495(7) . ?
 C20 C21 1.386(7) . ?
 C20 C26 1.504(7) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.386(7) . ?
 C22 C23 1.403(8) . ?
 C22 C27 1.499(7) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.385(7) . ?
 C24 C25 1.512(7) . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C28 C29 1.401(6) . ?
 C28 C33 1.387(7) . ?
 C28 C62 1.505(6) . ?
 C29 C30 1.386(6) . ?
 C29 C35 1.508(7) . ?
 C30 H30 0.9500 . ?
 C30 C31 1.386(7) . ?
 C31 C32 1.386(7) . ?
 C31 C36 1.508(7) . ?
 C32 H32 0.9500 . ?
 C32 C33 1.398(7) . ?
 C33 C34 1.510(7) . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C50 C51 1.451(6) . ?
 C50 C81 1.431(6) . ?
 C50 C92 1.415(6) . ?
 C51 C52 1.409(6) . ?
 C51 C93 1.418(6) . ?
 C52 H52 0.9500 . ?
 C52 C53 1.359(7) . ?
 C53 H53 0.9500 . ?
 C53 C54 1.404(7) . ?
 C54 H54 0.9500 . ?
 C54 C55 1.364(6) . ?
 C55 C56 1.512(6) . ?
 C55 C93 1.422(6) . ?
 C56 H56 1.0000 . ?
 C56 C57 1.520(6) . ?
 C57 C58 1.371(6) . ?
 C57 C89 1.423(7) . ?
 C58 H58 0.9500 . ?
 C58 C59 1.401(7) . ?
 C59 H59 0.9500 . ?
 C59 C60 1.361(7) . ?
 C60 H60 0.9500 . ?
 C60 C61 1.414(6) . ?
 C61 C62 1.424(7) . ?
 C61 C89 1.431(6) . ?
 C62 C63 1.381(6) . ?
 C63 C64 1.438(7) . ?
 C63 C91 1.444(6) . ?
 C64 H64 0.9500 . ?
 C64 C65 1.343(7) . ?
 C65 H65 0.9500 . ?
 C65 C66 1.432(6) . ?
 C66 C67 1.408(6) . ?
 C66 C92 1.425(7) . ?
 C67 C68 1.431(7) . ?
 C67 C80 1.432(6) . ?
 C68 H68 0.9500 . ?
 C68 C69 1.358(6) . ?
 C69 H69 0.9500 . ?
 C69 C70 1.425(6) . ?
 C70 C71 1.399(6) . ?
 C70 C79 1.443(6) . ?
 C71 C72 1.419(7) . ?
 C72 C73 1.420(6) . ?
 C72 C77 1.429(7) . ?
 C73 H73 0.9500 . ?
 C73 C74 1.349(7) . ?
 C74 H74 0.9500 . ?
 C74 C75 1.409(7) . ?
 C75 H75 0.9500 . ?
 C75 C76 1.362(6) . ?
 C76 C77 1.423(6) . ?
 C76 C87 1.536(7) . ?
 C77 C78 1.435(6) . ?
 C78 C79 1.388(6) . ?
 C78 C88 1.444(7) . ?
 C79 C80 1.437(6) . ?
 C80 C81 1.413(6) . ?
 C81 C82 1.456(6) . ?
 C82 C83 1.402(7) . ?
 C82 C88 1.422(6) . ?
 C83 H83 0.9500 . ?
 C83 C84 1.381(6) . ?
 C84 H84 0.9500 . ?
 C84 C85 1.399(6) . ?
 C85 H85 0.9500 . ?
 C85 C86 1.376(7) . ?
 C86 C87 1.500(6) . ?
 C86 C88 1.417(6) . ?
 C87 H87 1.0000 . ?
 C89 C90 1.433(6) . ?
 C90 C91 1.387(6) . ?
 C90 C93 1.451(6) . ?
 C91 C92 1.443(6) . ?
 Cl1 C100 1.713(12) . ?
 Cl2 C100 1.606(13) . ?
 C100 H10A 0.9900 . ?
 C100 H10B 0.9900 . ?
 Cl3 C101 1.700(10) . ?
 Cl4 C101 1.733(10) . ?
 C101 H10C 0.9900 . ?
 C101 H10D 0.9900 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C2 C1 C8 122.5(4) . . ?
 C6 C1 C2 118.7(5) . . ?
 C6 C1 C8 118.7(5) . . ?
 C1 C2 C3 119.8(4) . . ?
 C1 C2 C56 120.2(4) . . ?
 C3 C2 C56 120.0(4) . . ?
 C2 C3 C7 122.0(5) . . ?
 C4 C3 C2 118.9(5) . . ?
 C4 C3 C7 119.1(5) . . ?
 C3 C4 H4 118.8 . . ?
 C0AA C4 C3 122.4(6) . . ?
 C0AA C4 H4 118.8 . . ?
 C4 C0AA C6 117.5(5) . . ?
 C4 C0AA C9 122.0(7) . . ?
 C6 C0AA C9 120.5(7) . . ?
 C1 C6 H6 118.7 . . ?
 C0AA C6 C1 122.6(6) . . ?
 C0AA C6 H6 118.7 . . ?
 C3 C7 H7A 109.5 . . ?
 C3 C7 H7B 109.5 . . ?
 C3 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C1 C8 H8A 109.5 . . ?
 C1 C8 H8B 109.5 . . ?
 C1 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C0AA C9 H9A 109.5 . . ?
 C0AA C9 H9B 109.5 . . ?
 C0AA C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C11 C10 C15 119.8(4) . . ?
 C11 C10 C87 120.5(4) . . ?
 C15 C10 C87 119.7(4) . . ?
 C10 C11 C17 122.0(4) . . ?
 C12 C11 C10 119.5(5) . . ?
 C12 C11 C17 118.5(5) . . ?
 C11 C12 H12 119.1 . . ?
 C11 C12 C13 121.8(6) . . ?
 C13 C12 H12 119.1 . . ?
 C12 C13 C18 120.5(7) . . ?
 C14 C13 C12 117.9(5) . . ?
 C14 C13 C18 121.6(6) . . ?
 C13 C14 H14 118.8 . . ?
 C13 C14 C15 122.5(5) . . ?
 C15 C14 H14 118.8 . . ?
 C10 C15 C16 122.4(5) . . ?
 C14 C15 C10 118.6(5) . . ?
 C14 C15 C16 119.0(5) . . ?
 C15 C16 H16A 109.5 . . ?
 C15 C16 H16B 109.5 . . ?
 C15 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C11 C17 H17A 109.5 . . ?
 C11 C17 H17B 109.5 . . ?
 C11 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C13 C18 H18A 109.5 . . ?
 C13 C18 H18B 109.5 . . ?
 C13 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C20 C19 C71 119.9(4) . . ?
 C24 C19 C20 120.2(5) . . ?
 C24 C19 C71 119.8(4) . . ?
 C19 C20 C26 121.6(4) . . ?
 C21 C20 C19 118.2(5) . . ?
 C21 C20 C26 120.2(5) . . ?
 C20 C21 H21 118.4 . . ?
 C22 C21 C20 123.2(5) . . ?
 C22 C21 H21 118.4 . . ?
 C21 C22 C23 117.2(5) . . ?
 C21 C22 C27 122.0(5) . . ?
 C23 C22 C27 120.8(5) . . ?
 C22 C23 H23 119.1 . . ?
 C24 C23 C22 121.8(5) . . ?
 C24 C23 H23 119.1 . . ?
 C19 C24 C25 120.5(5) . . ?
 C23 C24 C19 119.3(5) . . ?
 C23 C24 C25 120.2(5) . . ?
 C24 C25 H25A 109.5 . . ?
 C24 C25 H25B 109.5 . . ?
 C24 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C20 C26 H26A 109.5 . . ?
 C20 C26 H26B 109.5 . . ?
 C20 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C22 C27 H27A 109.5 . . ?
 C22 C27 H27B 109.5 . . ?
 C22 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C29 C28 C62 121.1(4) . . ?
 C33 C28 C29 120.0(4) . . ?
 C33 C28 C62 118.8(4) . . ?
 C28 C29 C35 121.1(4) . . ?
 C30 C29 C28 118.8(4) . . ?
 C30 C29 C35 120.0(4) . . ?
 C29 C30 H30 118.7 . . ?
 C31 C30 C29 122.6(4) . . ?
 C31 C30 H30 118.7 . . ?
 C30 C31 C32 117.4(4) . . ?
 C30 C31 C36 121.8(5) . . ?
 C32 C31 C36 120.9(5) . . ?
 C31 C32 H32 119.0 . . ?
 C31 C32 C33 121.9(5) . . ?
 C33 C32 H32 119.0 . . ?
 C28 C33 C32 119.2(4) . . ?
 C28 C33 C34 121.0(4) . . ?
 C32 C33 C34 119.8(5) . . ?
 C33 C34 H34A 109.5 . . ?
 C33 C34 H34B 109.5 . . ?
 C33 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C29 C35 H35A 109.5 . . ?
 C29 C35 H35B 109.5 . . ?
 C29 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 C31 C36 H36A 109.5 . . ?
 C31 C36 H36B 109.5 . . ?
 C31 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C81 C50 C51 123.9(4) . . ?
 C92 C50 C51 117.9(4) . . ?
 C92 C50 C81 118.1(4) . . ?
 C52 C51 C50 122.2(4) . . ?
 C52 C51 C93 118.1(4) . . ?
 C93 C51 C50 119.4(4) . . ?
 C51 C52 H52 119.3 . . ?
 C53 C52 C51 121.5(4) . . ?
 C53 C52 H52 119.3 . . ?
 C52 C53 H53 120.1 . . ?
 C52 C53 C54 119.8(4) . . ?
 C54 C53 H53 120.1 . . ?
 C53 C54 H54 119.4 . . ?
 C55 C54 C53 121.1(4) . . ?
 C55 C54 H54 119.4 . . ?
 C54 C55 C56 119.9(4) . . ?
 C54 C55 C93 119.5(4) . . ?
 C93 C55 C56 120.5(4) . . ?
 C2 C56 H56 105.2 . . ?
 C55 C56 C2 113.4(4) . . ?
 C55 C56 H56 105.2 . . ?
 C55 C56 C57 115.6(4) . . ?
 C57 C56 C2 111.0(4) . . ?
 C57 C56 H56 105.2 . . ?
 C58 C57 C56 119.6(4) . . ?
 C58 C57 C89 119.7(4) . . ?
 C89 C57 C56 120.8(4) . . ?
 C57 C58 H58 119.7 . . ?
 C57 C58 C59 120.6(5) . . ?
 C59 C58 H58 119.7 . . ?
 C58 C59 H59 119.4 . . ?
 C60 C59 C58 121.3(4) . . ?
 C60 C59 H59 119.4 . . ?
 C59 C60 H60 119.8 . . ?
 C59 C60 C61 120.4(4) . . ?
 C61 C60 H60 119.8 . . ?
 C60 C61 C62 121.7(4) . . ?
 C60 C61 C89 118.6(4) . . ?
 C62 C61 C89 119.7(4) . . ?
 C61 C62 C28 119.4(4) . . ?
 C63 C62 C28 120.5(4) . . ?
 C63 C62 C61 120.1(4) . . ?
 C62 C63 C64 121.5(4) . . ?
 C62 C63 C91 120.4(4) . . ?
 C64 C63 C91 118.0(4) . . ?
 C63 C64 H64 119.2 . . ?
 C65 C64 C63 121.6(4) . . ?
 C65 C64 H64 119.2 . . ?
 C64 C65 H65 118.8 . . ?
 C64 C65 C66 122.4(5) . . ?
 C66 C65 H65 118.8 . . ?
 C67 C66 C65 122.8(4) . . ?
 C67 C66 C92 118.7(4) . . ?
 C92 C66 C65 118.4(4) . . ?
 C66 C67 C68 122.3(4) . . ?
 C66 C67 C80 119.2(4) . . ?
 C68 C67 C80 118.2(4) . . ?
 C67 C68 H68 119.2 . . ?
 C69 C68 C67 121.7(4) . . ?
 C69 C68 H68 119.2 . . ?
 C68 C69 H69 119.0 . . ?
 C68 C69 C70 121.9(4) . . ?
 C70 C69 H69 119.0 . . ?
 C69 C70 C79 118.5(4) . . ?
 C71 C70 C69 122.0(4) . . ?
 C71 C70 C79 119.5(4) . . ?
 C70 C71 C19 119.3(4) . . ?
 C70 C71 C72 120.5(4) . . ?
 C72 C71 C19 120.2(4) . . ?
 C71 C72 C73 122.3(4) . . ?
 C71 C72 C77 119.7(4) . . ?
 C73 C72 C77 118.0(4) . . ?
 C72 C73 H73 119.4 . . ?
 C74 C73 C72 121.1(5) . . ?
 C74 C73 H73 119.4 . . ?
 C73 C74 H74 119.5 . . ?
 C73 C74 C75 121.1(4) . . ?
 C75 C74 H74 119.5 . . ?
 C74 C75 H75 119.9 . . ?
 C76 C75 C74 120.1(4) . . ?
 C76 C75 H75 119.9 . . ?
 C75 C76 C77 120.4(4) . . ?
 C75 C76 C87 119.0(4) . . ?
 C77 C76 C87 120.5(4) . . ?
 C72 C77 C78 119.6(4) . . ?
 C76 C77 C72 119.1(4) . . ?
 C76 C77 C78 121.3(4) . . ?
 C77 C78 C88 120.2(4) . . ?
 C79 C78 C77 119.7(4) . . ?
 C79 C78 C88 120.0(4) . . ?
 C78 C79 C70 120.7(4) . . ?
 C78 C79 C80 120.2(4) . . ?
 C80 C79 C70 119.1(4) . . ?
 C67 C80 C79 120.3(4) . . ?
 C81 C80 C67 119.6(4) . . ?
 C81 C80 C79 120.1(4) . . ?
 C50 C81 C82 123.5(4) . . ?
 C80 C81 C50 118.4(4) . . ?
 C80 C81 C82 118.0(4) . . ?
 C83 C82 C81 122.0(4) . . ?
 C83 C82 C88 118.7(4) . . ?
 C88 C82 C81 119.0(4) . . ?
 C82 C83 H83 119.7 . . ?
 C84 C83 C82 120.7(4) . . ?
 C84 C83 H83 119.7 . . ?
 C83 C84 H84 120.0 . . ?
 C83 C84 C85 119.9(5) . . ?
 C85 C84 H84 120.0 . . ?
 C84 C85 H85 119.4 . . ?
 C86 C85 C84 121.2(4) . . ?
 C86 C85 H85 119.4 . . ?
 C85 C86 C87 119.3(4) . . ?
 C85 C86 C88 119.3(4) . . ?
 C88 C86 C87 121.4(4) . . ?
 C10 C87 C76 112.4(4) . . ?
 C10 C87 H87 105.3 . . ?
 C76 C87 H87 105.3 . . ?
 C86 C87 C10 112.7(4) . . ?
 C86 C87 C76 114.9(4) . . ?
 C86 C87 H87 105.3 . . ?
 C82 C88 C78 119.6(4) . . ?
 C86 C88 C78 120.8(4) . . ?
 C86 C88 C82 119.5(4) . . ?
 C57 C89 C61 119.3(4) . . ?
 C57 C89 C90 121.2(4) . . ?
 C61 C89 C90 119.6(4) . . ?
 C89 C90 C93 120.3(4) . . ?
 C91 C90 C89 119.8(4) . . ?
 C91 C90 C93 119.7(4) . . ?
 C90 C91 C63 120.2(4) . . ?
 C90 C91 C92 120.3(4) . . ?
 C92 C91 C63 119.5(4) . . ?
 C50 C92 C66 120.2(4) . . ?
 C50 C92 C91 120.1(4) . . ?
 C66 C92 C91 119.8(4) . . ?
 C51 C93 C55 119.4(4) . . ?
 C51 C93 C90 119.7(4) . . ?
 C55 C93 C90 120.8(4) . . ?
 Cl1 C100 H10A 107.4 . . ?
 Cl1 C100 H10B 107.4 . . ?
 Cl2 C100 Cl1 119.5(7) . . ?
 Cl2 C100 H10A 107.4 . . ?
 Cl2 C100 H10B 107.4 . . ?
 H10A C100 H10B 107.0 . . ?
 Cl3 C101 Cl4 114.0(5) . . ?
 Cl3 C101 H10C 108.7 . . ?
 Cl3 C101 H10D 108.7 . . ?
 Cl4 C101 H10C 108.7 . . ?
 Cl4 C101 H10D 108.7 . . ?
 H10C C101 H10D 107.6 . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.500 0.500 0.000 127.0 43.1 ?
 2 0.500 0.000 0.500 118.5 42.7 ?

_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  4.004
_oxdiff_exptl_absorpt_empirical_full_min  0.327
