# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_shelxl
_audit_block_doi                 10.5517/ccdc.csd.cc21lq3h
_database_code_depnum_ccdc_archive 'CCDC 1894816'
loop_
_audit_author_name
_audit_author_address
'Tsuyoshi Tsuyoshi Murata'
;Aichi Institute of Technology
Japan
;
_audit_update_record             
;
2019-01-31 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
_audit_creation_date             2018-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C Cl3), C82 H69 N3 O3'
_chemical_formula_sum            'C84 H80 Cl6 N3 O3'
_chemical_formula_weight         1392.21
_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'
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'
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, z'
'x, -y, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z'
'-x, y, -z-1/2'
'x-1/2, y-1/2, -z-1/2'

_cell_length_a                   32.108(2)
_cell_length_b                   23.7420(6)
_cell_length_c                   19.1103(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14567.8(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23864
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      2.97
_cell_measurement_theta_min      68.12
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.515
_exptl_absorpt_coefficient_mu    2.552
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5848
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1502
_diffrn_reflns_av_unetI/netI     0.1403
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            172468
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.252
_diffrn_reflns_theta_min         3.272
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID 191R'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3126
_reflns_number_total             13292
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         13292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3463
_refine_ls_R_factor_gt           0.1504
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          1.487
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3969
_refine_ls_wR_factor_ref         0.4741
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2. Others
 Fixed Sof: C70(0.5) C85(0.5)
3.a Me refined with riding coordinates:
 C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,
 H82C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C14(H14), C16(H16), C20(H20), C22(H22), C25(H25), C27(H27),
 C28(H28), C31(H31), C33(H33), C34(H34), C37(H37), C39(H39), C40(H40), C43(H43),
  C45(H45), C46(H46), C49(H49), C51(H51), C52(H52), C55(H55), C57(H57), C58(H58)
;

_exptl_special_details           
;
 Due to the positional disorder of tert-butyl groups and efflorescence of CHCl3 solvents, the quality of the analysis was poor (R = 0.15, wR2 = 0.47), and the refinement could not be converged completely causing the large shift/su_max value of 1.487. Atoms in CHCl3 solvents (C83, C84, Cl1-Cl6) and one tert-butyl group (C67-C70) were refined using isotropic thermal parameters. The rotation of tert-butyl groups and carbazolyl groups also caused large U(eq) and ADP max/min Ratio with strange bond lengths and angles.
;

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cl1 Cl 0.1229(6) 0.2430(8) 0.2614(10) 0.685(11) Uiso 1 1 d . . . . .
Cl2 Cl 0.0487(4) 0.1870(5) 0.2734(7) 0.524(6) Uiso 1 1 d . . . . .
Cl3 Cl 0.0491(4) 0.2842(6) 0.2053(7) 0.584(8) Uiso 1 1 d . . . . .
Cl4 Cl 0.1783(3) 0.1329(4) 0.2027(5) 0.450(5) Uiso 1 1 d . . . . .
Cl5 Cl 0.19573(19) 0.0120(3) 0.1627(3) 0.309(3) Uiso 1 1 d . . . . .
Cl6 Cl 0.2602(4) 0.0762(5) 0.2310(7) 0.542(6) Uiso 1 1 d . . . . .
O1 O 0.1141(2) -0.0523(2) 1.0812(4) 0.123(2) Uani 1 1 d . . . . .
O2 O 0.02172(16) 0.1380(2) 0.8376(3) 0.117(2) Uani 1 1 d . . . . .
O3 O -0.06010(19) -0.1404(2) 0.8802(4) 0.138(2) Uani 1 1 d . . . . .
N1 N 0.1462(2) 0.1471(3) 0.9995(4) 0.112(2) Uani 1 1 d . . . . .
N2 N 0.0405(2) -0.2396(3) 1.0360(7) 0.124(3) Uani 1 1 d . . . . .
N3 N -0.0992(3) 0.0281(3) 0.7335(4) 0.112(2) Uani 1 1 d . . . . .
C1 C 0.1167(3) 0.1048(4) 0.9835(6) 0.111(3) Uani 1 1 d . . . . .
C2 C 0.1170(3) 0.0523(4) 1.0159(5) 0.109(3) Uani 1 1 d . . . . .
H2 H 0.137784 0.043883 1.049750 0.131 Uiso 1 1 calc R . . . .
C3 C 0.0876(3) 0.0125(4) 0.9991(5) 0.106(3) Uani 1 1 d . . . . .
C4 C 0.0561(3) 0.0237(4) 0.9489(5) 0.094(2) Uani 1 1 d . . . . .
C5 C 0.0559(3) 0.0773(4) 0.9179(5) 0.099(3) Uani 1 1 d . . . . .
C6 C 0.0858(3) 0.1145(3) 0.9336(5) 0.104(3) Uani 1 1 d . . . . .
H6 H 0.086080 0.149442 0.909317 0.124 Uiso 1 1 calc R . . . .
C7 C 0.0895(3) -0.0436(4) 1.0338(6) 0.111(3) Uani 1 1 d . . . . .
C8 C 0.0594(3) -0.0862(4) 1.0107(6) 0.112(3) Uani 1 1 d . . . . .
C9 C 0.0289(3) -0.0730(4) 0.9633(6) 0.106(3) Uani 1 1 d . . . . .
C10 C 0.0254(3) -0.0179(3) 0.9333(5) 0.102(3) Uani 1 1 d . . . . .
C11 C -0.0061(3) -0.0070(3) 0.8833(5) 0.099(3) Uani 1 1 d . . . . .
C12 C -0.0094(3) 0.0467(4) 0.8498(5) 0.098(3) Uani 1 1 d . . . . .
C13 C 0.0232(3) 0.0920(4) 0.8684(6) 0.105(3) Uani 1 1 d . . . . .
C14 C 0.0636(3) -0.1408(4) 1.0379(5) 0.116(3) Uani 1 1 d . . . . .
H14 H 0.084272 -0.148648 1.072125 0.139 Uiso 1 1 calc R . . . .
C15 C 0.0366(3) -0.1846(4) 1.0139(6) 0.114(3) Uani 1 1 d . . . . .
C16 C 0.0060(3) -0.1708(4) 0.9706(5) 0.114(3) Uani 1 1 d . . . . .
H16 H -0.013438 -0.199182 0.958163 0.137 Uiso 1 1 calc R . . . .
C17 C 0.0004(3) -0.1157(4) 0.9413(6) 0.114(3) Uani 1 1 d . . . . .
C18 C -0.0332(3) -0.1039(4) 0.8925(5) 0.115(3) Uani 1 1 d . . . . .
C19 C -0.0347(3) -0.0474(4) 0.8629(5) 0.105(3) Uani 1 1 d . . . . .
C20 C -0.0647(3) -0.0346(4) 0.8146(5) 0.105(3) Uani 1 1 d . . . . .
H20 H -0.084365 -0.063132 0.803268 0.127 Uiso 1 1 calc R . . . .
C21 C -0.0685(3) 0.0162(4) 0.7812(5) 0.103(3) Uani 1 1 d . . . . .
C22 C -0.0393(3) 0.0582(4) 0.8023(5) 0.108(3) Uani 1 1 d . . . . .
H22 H -0.040926 0.094899 0.782613 0.130 Uiso 1 1 calc R . . . .
C23 C 0.1383(3) 0.2035(4) 1.0125(5) 0.109(3) Uani 1 1 d . . . . .
C24 C 0.1752(3) 0.2305(4) 1.0304(5) 0.113(3) Uani 1 1 d . . . . .
C25 C 0.1742(3) 0.2870(5) 1.0504(5) 0.122(3) Uani 1 1 d . . . . .
H25 H 0.199549 0.304670 1.063621 0.147 Uiso 1 1 calc R . . . .
C26 C 0.1391(4) 0.3173(4) 1.0519(6) 0.135(4) Uani 1 1 d . . . . .
C27 C 0.1034(4) 0.2909(5) 1.0327(5) 0.134(3) Uani 1 1 d . . . . .
H27 H 0.078373 0.312170 1.032233 0.160 Uiso 1 1 calc R . . . .
C28 C 0.1015(3) 0.2336(4) 1.0134(5) 0.117(3) Uani 1 1 d . . . . .
H28 H 0.075833 0.216328 1.001334 0.141 Uiso 1 1 calc R . . . .
C29 C 0.1884(3) 0.1384(4) 1.0089(5) 0.104(3) Uani 1 1 d . . . . .
C30 C 0.2072(3) 0.1882(4) 1.0275(5) 0.110(3) Uani 1 1 d . . . . .
C31 C 0.2515(3) 0.1888(4) 1.0389(5) 0.123(3) Uani 1 1 d . . . . .
H31 H 0.264513 0.223168 1.051996 0.148 Uiso 1 1 calc R . . . .
C32 C 0.2748(3) 0.1425(5) 1.0315(6) 0.129(3) Uani 1 1 d . . . . .
C33 C 0.2537(3) 0.0936(4) 1.0087(5) 0.128(3) Uani 1 1 d . . . . .
H33 H 0.269824 0.060665 1.000415 0.154 Uiso 1 1 calc R . . . .
C34 C 0.2117(3) 0.0904(4) 0.9976(5) 0.116(3) Uani 1 1 d . . . . .
H34 H 0.198992 0.056300 0.982754 0.139 Uiso 1 1 calc R . . . .
C35 C 0.0482(3) -0.2564(4) 1.1071(11) 0.124(4) Uani 1 1 d . . . . .
C36 C 0.0540(3) -0.3198(6) 1.1161(9) 0.144(5) Uani 1 1 d . . . . .
C37 C 0.0628(4) -0.3404(8) 1.1788(11) 0.171(7) Uani 1 1 d . . . . .
H37 H 0.065989 -0.380116 1.180171 0.205 Uiso 1 1 calc R . . . .
C38 C 0.0678(5) -0.3154(7) 1.2388(10) 0.172(6) Uani 1 1 d . . . . .
C39 C 0.0598(3) -0.2571(5) 1.2279(7) 0.141(4) Uani 1 1 d . . . . .
H39 H 0.061722 -0.234803 1.269095 0.170 Uiso 1 1 calc R . . . .
C40 C 0.0502(3) -0.2285(5) 1.1714(9) 0.128(4) Uani 1 1 d . . . . .
H40 H 0.044706 -0.189283 1.174154 0.153 Uiso 1 1 calc R . . . .
C41 C 0.0390(3) -0.2870(6) 0.9916(10) 0.143(4) Uani 1 1 d . . . . .
C42 C 0.0458(3) -0.3334(5) 1.0394(10) 0.149(5) Uani 1 1 d . . . . .
C43 C 0.0449(3) -0.3878(5) 0.9980(9) 0.152(4) Uani 1 1 d . . . . .
H43 H 0.048011 -0.421632 1.023925 0.183 Uiso 1 1 calc R . . . .
C44 C 0.0399(4) -0.3932(6) 0.9271(11) 0.160(5) Uani 1 1 d . . . . .
C45 C 0.0330(4) -0.3427(6) 0.8899(8) 0.183(6) Uani 1 1 d . . . . .
H45 H 0.027740 -0.344979 0.841064 0.220 Uiso 1 1 calc R . . . .
C46 C 0.0333(4) -0.2920(5) 0.9196(9) 0.164(5) Uani 1 1 d . . . . .
H46 H 0.029606 -0.259187 0.891722 0.197 Uiso 1 1 calc R . . . .
C47 C -0.1180(3) -0.0133(5) 0.6902(6) 0.117(3) Uani 1 1 d . . . . .
C48 C -0.1548(3) 0.0081(4) 0.6636(6) 0.111(3) Uani 1 1 d . . . . .
C49 C -0.1782(3) -0.0246(5) 0.6218(6) 0.138(4) Uani 1 1 d . . . . .
H49 H -0.204271 -0.010373 0.606213 0.165 Uiso 1 1 calc R . . . .
C50 C -0.1663(4) -0.0786(5) 0.5998(6) 0.132(3) Uani 1 1 d . . . . .
C51 C -0.1286(4) -0.0968(4) 0.6257(6) 0.141(4) Uani 1 1 d . . . . .
H51 H -0.119902 -0.133565 0.612799 0.169 Uiso 1 1 calc R . . . .
C52 C -0.1027(3) -0.0668(4) 0.6681(6) 0.133(3) Uani 1 1 d . . . . .
H52 H -0.076218 -0.080599 0.681980 0.160 Uiso 1 1 calc R . . . .
C53 C -0.1272(4) 0.0743(5) 0.7337(6) 0.119(3) Uani 1 1 d . . . . .
C54 C -0.1616(3) 0.0626(4) 0.6909(5) 0.108(3) Uani 1 1 d . . . . .
C55 C -0.1940(3) 0.1044(5) 0.6863(6) 0.125(3) Uani 1 1 d . . . . .
H55 H -0.217243 0.097638 0.656628 0.150 Uiso 1 1 calc R . . . .
C56 C -0.1922(3) 0.1522(5) 0.7226(6) 0.120(3) Uani 1 1 d . . . . .
C57 C -0.1577(4) 0.1630(4) 0.7645(5) 0.122(3) Uani 1 1 d . . . . .
H57 H -0.156359 0.197753 0.788995 0.147 Uiso 1 1 calc R . . . .
C58 C -0.1250(3) 0.1248(4) 0.7719(5) 0.120(3) Uani 1 1 d . . . . .
H58 H -0.101982 0.132624 0.801600 0.144 Uiso 1 1 calc R . . . .
C59 C 0.1385(4) 0.3789(5) 1.0741(9) 0.167(5) Uani 1 1 d . . . . .
C60 C 0.1729(7) 0.3944(6) 1.1222(12) 0.360(16) Uani 1 1 d . . . . .
H60A H 0.171668 0.370644 1.164081 0.432 Uiso 1 1 calc R . . . .
H60B H 0.199693 0.388700 1.098564 0.432 Uiso 1 1 calc R . . . .
H60C H 0.170165 0.434031 1.135709 0.432 Uiso 1 1 calc R . . . .
C61 C 0.1404(12) 0.4135(7) 1.0133(14) 0.45(2) Uani 1 1 d . . . . .
H61A H 0.166435 0.405984 0.988146 0.537 Uiso 1 1 calc R . . . .
H61B H 0.116698 0.404998 0.982850 0.537 Uiso 1 1 calc R . . . .
H61C H 0.139478 0.453187 1.027163 0.537 Uiso 1 1 calc R . . . .
C62 C 0.0990(7) 0.3979(8) 1.0996(19) 0.47(3) Uani 1 1 d . . . . .
H62A H 0.092189 0.377901 1.143026 0.559 Uiso 1 1 calc R . . . .
H62B H 0.100228 0.438464 1.108835 0.559 Uiso 1 1 calc R . . . .
H62C H 0.077447 0.390276 1.064522 0.559 Uiso 1 1 calc R . . . .
C63 C 0.3225(3) 0.1451(5) 1.0351(9) 0.156(4) Uani 1 1 d . . . . .
C64 C 0.3353(3) 0.1924(5) 1.0856(9) 0.229(7) Uani 1 1 d . . . . .
H64A H 0.322179 0.186152 1.131244 0.275 Uiso 1 1 calc R . . . .
H64B H 0.365686 0.192321 1.091110 0.275 Uiso 1 1 calc R . . . .
H64C H 0.326344 0.228759 1.066733 0.275 Uiso 1 1 calc R . . . .
C65 C 0.3429(4) 0.1564(7) 0.9681(10) 0.245(8) Uani 1 1 d . . . . .
H65A H 0.373141 0.157297 0.974862 0.294 Uiso 1 1 calc R . . . .
H65B H 0.335770 0.126552 0.934720 0.294 Uiso 1 1 calc R . . . .
H65C H 0.333440 0.192763 0.949923 0.294 Uiso 1 1 calc R . . . .
C66 C 0.3395(3) 0.0906(5) 1.0697(8) 0.217(6) Uani 1 1 d . . . . .
H66A H 0.325269 0.084264 1.114290 0.260 Uiso 1 1 calc R . . . .
H66B H 0.334620 0.058471 1.038534 0.260 Uiso 1 1 calc R . . . .
H66C H 0.369513 0.094660 1.077958 0.260 Uiso 1 1 calc R . . . .
C67 C 0.0802(6) -0.3442(6) 1.2998(11) 0.227(8) Uani 1 1 d . . . . .
C68 C 0.0593(6) -0.3217(8) 1.3550(11) 0.254(8) Uiso 1 1 d . . . . .
C69 C 0.1099(4) -0.3895(6) 1.2880(6) 0.191(5) Uiso 1 1 d . . . . .
C70 C 0.1261(11) -0.3026(13) 1.3291(16) 0.223(12) Uiso 0.5 1 d . . P . .
C71 C 0.0424(7) -0.4481(6) 0.8853(10) 0.200(6) Uani 1 1 d . . . . .
C72 C 0.0627(8) -0.4906(6) 0.9295(9) 0.348(14) Uani 1 1 d . . . . .
H72A H 0.089279 -0.475790 0.946819 0.418 Uiso 1 1 calc R . . . .
H72B H 0.044640 -0.499784 0.969164 0.418 Uiso 1 1 calc R . . . .
H72C H 0.067871 -0.524745 0.901875 0.418 Uiso 1 1 calc R . . . .
C73 C 0.0808(6) -0.4427(7) 0.8327(11) 0.294(10) Uani 1 1 d . . . . .
H73A H 0.105813 -0.431631 0.858799 0.352 Uiso 1 1 calc R . . . .
H73B H 0.085691 -0.478990 0.809729 0.352 Uiso 1 1 calc R . . . .
H73C H 0.074628 -0.414039 0.797238 0.352 Uiso 1 1 calc R . . . .
C74 C 0.0020(7) -0.4644(7) 0.8553(10) 0.289(10) Uani 1 1 d . . . . .
H74A H -0.008875 -0.433361 0.826872 0.347 Uiso 1 1 calc R . . . .
H74B H 0.005646 -0.497837 0.825829 0.347 Uiso 1 1 calc R . . . .
H74C H -0.017584 -0.472876 0.893118 0.347 Uiso 1 1 calc R . . . .
C75 C -0.1947(4) -0.1195(6) 0.5575(8) 0.169(5) Uani 1 1 d . . . . .
C76 C -0.1733(6) -0.1691(6) 0.5355(14) 0.380(18) Uani 1 1 d . . . . .
H76A H -0.149206 -0.158617 0.506923 0.456 Uiso 1 1 calc R . . . .
H76B H -0.163936 -0.190207 0.576637 0.456 Uiso 1 1 calc R . . . .
H76C H -0.192212 -0.192682 0.507744 0.456 Uiso 1 1 calc R . . . .
C77 C -0.2103(5) -0.0912(7) 0.4903(9) 0.260(8) Uani 1 1 d . . . . .
H77A H -0.225359 -0.056619 0.502167 0.312 Uiso 1 1 calc R . . . .
H77B H -0.186538 -0.082051 0.460212 0.312 Uiso 1 1 calc R . . . .
H77C H -0.229048 -0.116991 0.465443 0.312 Uiso 1 1 calc R . . . .
C78 C -0.2325(5) -0.1342(7) 0.6021(10) 0.289(10) Uani 1 1 d . . . . .
H78A H -0.246647 -0.099451 0.616537 0.347 Uiso 1 1 calc R . . . .
H78B H -0.251774 -0.157474 0.574799 0.347 Uiso 1 1 calc R . . . .
H78C H -0.223497 -0.154999 0.643692 0.347 Uiso 1 1 calc R . . . .
C79 C -0.2264(4) 0.1958(6) 0.7215(8) 0.172(5) Uani 1 1 d . . . . .
C80 C -0.2624(7) 0.1757(11) 0.6842(17) 0.52(3) Uani 1 1 d . . . . .
H80A H -0.274538 0.143719 0.709402 0.619 Uiso 1 1 calc R . . . .
H80B H -0.282999 0.205974 0.680617 0.619 Uiso 1 1 calc R . . . .
H80C H -0.254068 0.163662 0.637181 0.619 Uiso 1 1 calc R . . . .
C81 C -0.2133(9) 0.2404(13) 0.6791(11) 0.55(3) Uani 1 1 d . . . . .
H81A H -0.188483 0.257868 0.699574 0.663 Uiso 1 1 calc R . . . .
H81B H -0.206681 0.226173 0.632288 0.663 Uiso 1 1 calc R . . . .
H81C H -0.235612 0.268486 0.675724 0.663 Uiso 1 1 calc R . . . .
C82 C -0.2387(4) 0.2159(8) 0.7914(8) 0.288(11) Uani 1 1 d . . . . .
H82A H -0.247720 0.183940 0.819981 0.346 Uiso 1 1 calc R . . . .
H82B H -0.214885 0.234407 0.813804 0.346 Uiso 1 1 calc R . . . .
H82C H -0.261650 0.242900 0.786823 0.346 Uiso 1 1 calc R . . . .
C83 C 0.0867(9) 0.2205(11) 0.2232(12) 0.342(11) Uiso 1 1 d . . . . .
C84 C 0.2098(7) 0.0909(9) 0.1914(11) 0.290(8) Uiso 1 1 d . . . . .
C85 C 0.0386(9) -0.3944(13) 1.3081(15) 0.206(10) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C83 1.47(3) . ?
Cl2 C83 1.74(3) . ?
Cl3 C83 1.97(3) . ?
Cl4 C84 1.44(2) . ?
Cl5 C84 2.00(2) . ?
Cl6 C84 1.82(2) . ?
O1 C7 1.220(9) . ?
O2 C13 1.241(9) . ?
O3 C18 1.245(9) . ?
N1 C1 1.415(10) . ?
N1 C23 1.386(10) . ?
N1 C29 1.382(10) . ?
N2 C15 1.377(11) . ?
N2 C35 1.438(15) . ?
N2 C41 1.410(15) . ?
N3 C21 1.374(10) . ?
N3 C47 1.419(11) . ?
N3 C53 1.419(11) . ?
C1 C2 1.392(11) . ?
C1 C6 1.394(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(11) . ?
C3 C4 1.420(11) . ?
C3 C7 1.490(12) . ?
C4 C5 1.404(10) . ?
C4 C10 1.425(10) . ?
C5 C6 1.339(10) . ?
C5 C13 1.457(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.465(12) . ?
C8 C9 1.372(11) . ?
C8 C14 1.405(11) . ?
C9 C10 1.431(11) . ?
C9 C17 1.429(11) . ?
C10 C11 1.417(11) . ?
C11 C12 1.430(11) . ?
C11 C19 1.384(10) . ?
C12 C13 1.543(11) . ?
C12 C22 1.347(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.430(11) . ?
C15 C16 1.325(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.433(11) . ?
C17 C18 1.454(11) . ?
C18 C19 1.458(11) . ?
C19 C20 1.368(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(10) . ?
C21 C22 1.427(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(11) . ?
C23 C28 1.379(11) . ?
C24 C25 1.394(12) . ?
C24 C30 1.438(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.336(12) . ?
C26 C27 1.357(12) . ?
C26 C59 1.523(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.411(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(10) . ?
C29 C34 1.379(11) . ?
C30 C31 1.437(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.339(11) . ?
C32 C33 1.415(12) . ?
C32 C63 1.533(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.527(17) . ?
C35 C40 1.397(14) . ?
C36 C37 1.325(16) . ?
C36 C42 1.525(17) . ?
C37 H37 0.9500 . ?
C37 C38 1.300(19) . ?
C38 C39 1.423(19) . ?
C38 C67 1.409(19) . ?
C39 H39 0.9500 . ?
C39 C40 1.312(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.448(14) . ?
C41 C46 1.394(14) . ?
C42 C43 1.513(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.371(14) . ?
C44 C45 1.413(17) . ?
C44 C71 1.530(18) . ?
C45 H45 0.9500 . ?
C45 C46 1.331(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(11) . ?
C47 C52 1.427(12) . ?
C48 C49 1.344(12) . ?
C48 C54 1.413(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.401(13) . ?
C50 C51 1.377(12) . ?
C50 C75 1.558(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.362(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.402(11) . ?
C53 C58 1.404(12) . ?
C54 C55 1.439(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.332(12) . ?
C56 C57 1.391(12) . ?
C56 C79 1.510(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.396(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.484(17) . ?
C59 C61 1.42(2) . ?
C59 C62 1.433(18) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.537(14) . ?
C63 C65 1.462(16) . ?
C63 C66 1.552(14) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.36(2) . ?
C67 C69 1.454(17) . ?
C67 C70 1.86(3) . ?
C67 C85 1.80(3) . ?
C71 C72 1.470(19) . ?
C71 C73 1.60(2) . ?
C71 C74 1.469(19) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.428(18) . ?
C75 C77 1.533(16) . ?
C75 C78 1.525(17) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.439(18) . ?
C79 C81 1.40(2) . ?
C79 C82 1.471(15) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 N1 C1 127.0(8) . . ?
C29 N1 C1 125.3(8) . . ?
C29 N1 C23 107.6(7) . . ?
C15 N2 C35 124.5(10) . . ?
C15 N2 C41 124.8(12) . . ?
C41 N2 C35 110.7(10) . . ?
C21 N3 C47 123.4(8) . . ?
C21 N3 C53 127.8(9) . . ?
C47 N3 C53 105.5(9) . . ?
C2 C1 N1 122.3(9) . . ?
C2 C1 C6 117.3(8) . . ?
C6 C1 N1 120.4(9) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(9) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 121.3(8) . . ?
C2 C3 C7 118.9(10) . . ?
C4 C3 C7 119.8(9) . . ?
C3 C4 C10 120.2(8) . . ?
C5 C4 C3 117.2(8) . . ?
C5 C4 C10 122.6(9) . . ?
C4 C5 C13 119.6(8) . . ?
C6 C5 C4 120.1(9) . . ?
C6 C5 C13 120.3(8) . . ?
C1 C6 H6 118.2 . . ?
C5 C6 C1 123.6(8) . . ?
C5 C6 H6 118.2 . . ?
O1 C7 C3 120.6(10) . . ?
O1 C7 C8 122.3(10) . . ?
C8 C7 C3 117.1(10) . . ?
C9 C8 C7 120.9(9) . . ?
C9 C8 C14 121.6(9) . . ?
C14 C8 C7 117.5(10) . . ?
C8 C9 C10 121.9(9) . . ?
C8 C9 C17 119.3(8) . . ?
C17 C9 C10 118.8(10) . . ?
C4 C10 C9 119.7(9) . . ?
C11 C10 C4 120.4(8) . . ?
C11 C10 C9 119.6(9) . . ?
C10 C11 C12 121.3(8) . . ?
C19 C11 C10 122.5(8) . . ?
C19 C11 C12 116.2(9) . . ?
C11 C12 C13 117.9(9) . . ?
C22 C12 C11 122.3(8) . . ?
C22 C12 C13 119.8(9) . . ?
O2 C13 C5 123.2(8) . . ?
O2 C13 C12 118.5(10) . . ?
C5 C13 C12 118.2(8) . . ?
C8 C14 H14 120.1 . . ?
C8 C14 C15 119.7(9) . . ?
C15 C14 H14 120.1 . . ?
N2 C15 C14 122.4(10) . . ?
C16 C15 N2 119.6(10) . . ?
C16 C15 C14 117.9(9) . . ?
C15 C16 H16 117.8 . . ?
C15 C16 C17 124.4(9) . . ?
C17 C16 H16 117.8 . . ?
C9 C17 C16 116.9(9) . . ?
C9 C17 C18 121.8(9) . . ?
C16 C17 C18 121.3(9) . . ?
O3 C18 C17 120.1(8) . . ?
O3 C18 C19 123.0(9) . . ?
C17 C18 C19 116.8(9) . . ?
C11 C19 C18 120.5(9) . . ?
C20 C19 C11 120.3(9) . . ?
C20 C19 C18 119.3(9) . . ?
C19 C20 H20 117.6 . . ?
C19 C20 C21 124.8(9) . . ?
C21 C20 H20 117.6 . . ?
N3 C21 C22 121.1(9) . . ?
C20 C21 N3 123.6(9) . . ?
C20 C21 C22 115.3(9) . . ?
C12 C22 C21 121.0(8) . . ?
C12 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
N1 C23 C24 109.4(9) . . ?
C28 C23 N1 131.3(10) . . ?
C28 C23 C24 119.2(9) . . ?
C23 C24 C25 119.3(9) . . ?
C23 C24 C30 106.2(9) . . ?
C25 C24 C30 134.3(10) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 C24 122.9(10) . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C27 117.2(10) . . ?
C25 C26 C59 122.3(12) . . ?
C27 C26 C59 120.5(12) . . ?
C26 C27 H27 118.2 . . ?
C26 C27 C28 123.5(10) . . ?
C28 C27 H27 118.2 . . ?
C23 C28 C27 117.7(9) . . ?
C23 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
C30 C29 N1 109.5(9) . . ?
C30 C29 C34 120.8(10) . . ?
C34 C29 N1 129.5(9) . . ?
C29 C30 C24 107.3(9) . . ?
C29 C30 C31 118.8(9) . . ?
C31 C30 C24 133.9(10) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0(9) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C33 116.0(9) . . ?
C31 C32 C63 121.5(10) . . ?
C33 C32 C63 121.6(10) . . ?
C32 C33 H33 117.8 . . ?
C34 C33 C32 124.4(9) . . ?
C34 C33 H33 117.8 . . ?
C29 C34 H34 121.1 . . ?
C33 C34 C29 117.7(9) . . ?
C33 C34 H34 121.1 . . ?
N2 C35 C36 113.6(13) . . ?
C40 C35 N2 135.1(11) . . ?
C40 C35 C36 111.2(14) . . ?
C37 C36 C35 119.5(14) . . ?
C37 C36 C42 145.9(17) . . ?
C42 C36 C35 94.6(15) . . ?
C36 C37 H37 114.5 . . ?
C38 C37 C36 131(2) . . ?
C38 C37 H37 114.5 . . ?
C37 C38 C39 107.0(18) . . ?
C37 C38 C67 122.9(17) . . ?
C67 C38 C39 130.1(14) . . ?
C38 C39 H39 114.2 . . ?
C40 C39 C38 131.7(14) . . ?
C40 C39 H39 114.2 . . ?
C35 C40 H40 120.3 . . ?
C39 C40 C35 119.4(12) . . ?
C39 C40 H40 120.3 . . ?
N2 C41 C42 103.0(14) . . ?
C46 C41 N2 131.7(12) . . ?
C46 C41 C42 125.3(15) . . ?
C41 C42 C36 118.0(14) . . ?
C41 C42 C43 108.5(15) . . ?
C43 C42 C36 133.4(11) . . ?
C42 C43 H43 116.6 . . ?
C44 C43 C42 126.8(12) . . ?
C44 C43 H43 116.6 . . ?
C43 C44 C45 115.8(13) . . ?
C43 C44 C71 126.2(16) . . ?
C45 C44 C71 118.0(17) . . ?
C44 C45 H45 118.2 . . ?
C46 C45 C44 123.6(15) . . ?
C46 C45 H45 118.2 . . ?
C41 C46 H46 120.1 . . ?
C45 C46 C41 119.9(13) . . ?
C45 C46 H46 120.1 . . ?
N3 C47 C52 130.0(11) . . ?
C48 C47 N3 109.0(9) . . ?
C48 C47 C52 120.8(11) . . ?
C47 C48 C54 109.4(9) . . ?
C49 C48 C47 119.0(10) . . ?
C49 C48 C54 131.5(12) . . ?
C48 C49 H49 118.2 . . ?
C48 C49 C50 123.6(10) . . ?
C50 C49 H49 118.2 . . ?
C49 C50 C75 124.5(13) . . ?
C51 C50 C49 114.7(10) . . ?
C51 C50 C75 120.4(12) . . ?
C50 C51 H51 117.0 . . ?
C52 C51 C50 125.9(10) . . ?
C52 C51 H51 117.0 . . ?
C47 C52 H52 122.2 . . ?
C51 C52 C47 115.6(10) . . ?
C51 C52 H52 122.2 . . ?
C54 C53 N3 110.1(10) . . ?
C54 C53 C58 120.9(10) . . ?
C58 C53 N3 128.9(11) . . ?
C48 C54 C55 136.1(11) . . ?
C53 C54 C48 106.0(10) . . ?
C53 C54 C55 117.9(10) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.6(10) . . ?
C56 C55 H55 119.2 . . ?
C55 C56 C57 119.5(10) . . ?
C55 C56 C79 123.1(12) . . ?
C57 C56 C79 117.4(12) . . ?
C56 C57 H57 118.7 . . ?
C56 C57 C58 122.6(10) . . ?
C58 C57 H57 118.7 . . ?
C53 C58 H58 121.2 . . ?
C57 C58 C53 117.6(10) . . ?
C57 C58 H58 121.2 . . ?
C60 C59 C26 113.6(12) . . ?
C61 C59 C26 109.1(13) . . ?
C61 C59 C60 109.3(17) . . ?
C61 C59 C62 97.8(19) . . ?
C62 C59 C26 114.1(12) . . ?
C62 C59 C60 111.8(18) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C32 C63 C64 108.9(11) . . ?
C32 C63 C66 109.8(10) . . ?
C64 C63 C66 104.3(11) . . ?
C65 C63 C32 114.6(11) . . ?
C65 C63 C64 107.2(12) . . ?
C65 C63 C66 111.5(12) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C38 C67 C69 114.6(16) . . ?
C38 C67 C70 102.4(16) . . ?
C38 C67 C85 100.7(17) . . ?
C68 C67 C38 108.2(14) . . ?
C68 C67 C69 137.2(17) . . ?
C68 C67 C70 87.0(16) . . ?
C68 C67 C85 80.0(16) . . ?
C69 C67 C70 85.4(15) . . ?
C69 C67 C85 90.6(13) . . ?
C85 C67 C70 156.1(18) . . ?
C44 C71 C73 107.4(13) . . ?
C72 C71 C44 107.9(15) . . ?
C72 C71 C73 94.2(17) . . ?
C74 C71 C44 112.5(15) . . ?
C74 C71 C72 115.8(15) . . ?
C74 C71 C73 117.2(17) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C50 112.7(12) . . ?
C76 C75 C77 105.8(15) . . ?
C76 C75 C78 111.0(14) . . ?
C77 C75 C50 110.8(11) . . ?
C78 C75 C50 108.5(11) . . ?
C78 C75 C77 108.0(13) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C56 111.2(13) . . ?
C80 C79 C82 110.1(18) . . ?
C81 C79 C56 107.9(13) . . ?
C81 C79 C80 101.8(19) . . ?
C81 C79 C82 111.1(17) . . ?
C82 C79 C56 114.0(11) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Cl1 C83 Cl2 116.4(18) . . ?
Cl1 C83 Cl3 106.9(18) . . ?
Cl2 C83 Cl3 90.9(15) . . ?
Cl4 C84 Cl5 122.1(15) . . ?
Cl4 C84 Cl6 134.1(16) . . ?
Cl6 C84 Cl5 97.8(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C7 C8 C9 172.0(9) . . . . ?
O1 C7 C8 C14 -9.0(13) . . . . ?
O3 C18 C19 C11 174.2(9) . . . . ?
O3 C18 C19 C20 -6.0(14) . . . . ?
N1 C1 C2 C3 179.5(8) . . . . ?
N1 C1 C6 C5 -177.2(8) . . . . ?
N1 C23 C24 C25 -175.6(8) . . . . ?
N1 C23 C24 C30 0.5(10) . . . . ?
N1 C23 C28 C27 176.3(9) . . . . ?
N1 C29 C30 C24 0.3(10) . . . . ?
N1 C29 C30 C31 -179.1(8) . . . . ?
N1 C29 C34 C33 177.6(9) . . . . ?
N2 C15 C16 C17 -176.4(9) . . . . ?
N2 C35 C36 C37 177.6(9) . . . . ?
N2 C35 C36 C42 -2.7(10) . . . . ?
N2 C35 C40 C39 -177.4(10) . . . . ?
N2 C41 C42 C36 -2.7(11) . . . . ?
N2 C41 C42 C43 179.8(8) . . . . ?
N2 C41 C46 C45 -179.6(11) . . . . ?
N3 C21 C22 C12 179.1(8) . . . . ?
N3 C47 C48 C49 -178.9(8) . . . . ?
N3 C47 C48 C54 -2.3(10) . . . . ?
N3 C47 C52 C51 -179.7(9) . . . . ?
N3 C53 C54 C48 -0.1(10) . . . . ?
N3 C53 C54 C55 178.3(8) . . . . ?
N3 C53 C58 C57 -177.7(9) . . . . ?
C1 N1 C23 C24 176.3(9) . . . . ?
C1 N1 C23 C28 -0.4(16) . . . . ?
C1 N1 C29 C30 -176.7(8) . . . . ?
C1 N1 C29 C34 8.0(15) . . . . ?
C1 C2 C3 C4 -0.1(13) . . . . ?
C1 C2 C3 C7 178.8(8) . . . . ?
C2 C1 C6 C5 3.2(13) . . . . ?
C2 C3 C4 C5 -0.9(12) . . . . ?
C2 C3 C4 C10 -179.0(8) . . . . ?
C2 C3 C7 O1 7.2(13) . . . . ?
C2 C3 C7 C8 -175.5(8) . . . . ?
C3 C4 C5 C6 3.1(12) . . . . ?
C3 C4 C5 C13 -177.2(7) . . . . ?
C3 C4 C10 C9 -6.1(12) . . . . ?
C3 C4 C10 C11 179.9(7) . . . . ?
C3 C7 C8 C9 -5.2(13) . . . . ?
C3 C7 C8 C14 173.8(8) . . . . ?
C4 C3 C7 O1 -173.8(8) . . . . ?
C4 C3 C7 C8 3.4(12) . . . . ?
C4 C5 C6 C1 -4.4(13) . . . . ?
C4 C5 C13 O2 -178.0(8) . . . . ?
C4 C5 C13 C12 -2.3(12) . . . . ?
C4 C10 C11 C12 -3.2(12) . . . . ?
C4 C10 C11 C19 175.5(8) . . . . ?
C5 C4 C10 C9 176.0(8) . . . . ?
C5 C4 C10 C11 2.0(12) . . . . ?
C6 C1 C2 C3 -0.9(13) . . . . ?
C6 C5 C13 O2 1.7(13) . . . . ?
C6 C5 C13 C12 177.4(8) . . . . ?
C7 C3 C4 C5 -179.8(7) . . . . ?
C7 C3 C4 C10 2.1(11) . . . . ?
C7 C8 C9 C10 1.4(14) . . . . ?
C7 C8 C9 C17 179.4(8) . . . . ?
C7 C8 C14 C15 -176.4(8) . . . . ?
C8 C9 C10 C4 4.4(13) . . . . ?
C8 C9 C10 C11 178.4(8) . . . . ?
C8 C9 C17 C16 -0.5(13) . . . . ?
C8 C9 C17 C18 178.5(9) . . . . ?
C8 C14 C15 N2 176.6(9) . . . . ?
C8 C14 C15 C16 -5.5(13) . . . . ?
C9 C8 C14 C15 2.6(14) . . . . ?
C9 C10 C11 C12 -177.2(8) . . . . ?
C9 C10 C11 C19 1.5(12) . . . . ?
C9 C17 C18 O3 -172.4(9) . . . . ?
C9 C17 C18 C19 4.3(13) . . . . ?
C10 C4 C5 C6 -178.9(8) . . . . ?
C10 C4 C5 C13 0.8(12) . . . . ?
C10 C9 C17 C16 177.6(8) . . . . ?
C10 C9 C17 C18 -3.4(13) . . . . ?
C10 C11 C12 C13 1.7(12) . . . . ?
C10 C11 C12 C22 -179.7(8) . . . . ?
C10 C11 C19 C18 -0.4(13) . . . . ?
C10 C11 C19 C20 179.8(8) . . . . ?
C11 C12 C13 O2 177.0(7) . . . . ?
C11 C12 C13 C5 1.1(11) . . . . ?
C11 C12 C22 C21 -2.2(13) . . . . ?
C11 C19 C20 C21 2.2(13) . . . . ?
C12 C11 C19 C18 178.3(8) . . . . ?
C12 C11 C19 C20 -1.5(12) . . . . ?
C13 C5 C6 C1 175.9(8) . . . . ?
C13 C12 C22 C21 176.5(7) . . . . ?
C14 C8 C9 C10 -177.6(8) . . . . ?
C14 C8 C9 C17 0.4(14) . . . . ?
C14 C15 C16 C17 5.7(14) . . . . ?
C15 N2 C35 C36 -176.2(8) . . . . ?
C15 N2 C35 C40 6.8(17) . . . . ?
C15 N2 C41 C42 178.3(8) . . . . ?
C15 N2 C41 C46 -0.8(18) . . . . ?
C15 C16 C17 C9 -2.7(14) . . . . ?
C15 C16 C17 C18 178.2(9) . . . . ?
C16 C17 C18 O3 6.6(14) . . . . ?
C16 C17 C18 C19 -176.7(8) . . . . ?
C17 C9 C10 C4 -173.6(8) . . . . ?
C17 C9 C10 C11 0.4(12) . . . . ?
C17 C18 C19 C11 -2.4(13) . . . . ?
C17 C18 C19 C20 177.4(8) . . . . ?
C18 C19 C20 C21 -177.6(8) . . . . ?
C19 C11 C12 C13 -177.1(7) . . . . ?
C19 C11 C12 C22 1.6(12) . . . . ?
C19 C20 C21 N3 -179.1(8) . . . . ?
C19 C20 C21 C22 -2.6(13) . . . . ?
C20 C21 C22 C12 2.5(12) . . . . ?
C21 N3 C47 C48 163.2(8) . . . . ?
C21 N3 C47 C52 -23.1(14) . . . . ?
C21 N3 C53 C54 -161.1(8) . . . . ?
C21 N3 C53 C58 15.6(15) . . . . ?
C22 C12 C13 O2 -1.7(12) . . . . ?
C22 C12 C13 C5 -177.6(8) . . . . ?
C23 N1 C1 C2 -133.7(9) . . . . ?
C23 N1 C1 C6 46.7(13) . . . . ?
C23 N1 C29 C30 0.0(10) . . . . ?
C23 N1 C29 C34 -175.3(9) . . . . ?
C23 C24 C25 C26 -1.5(15) . . . . ?
C23 C24 C30 C29 -0.5(10) . . . . ?
C23 C24 C30 C31 178.7(10) . . . . ?
C24 C23 C28 C27 -0.1(14) . . . . ?
C24 C25 C26 C27 -0.1(16) . . . . ?
C24 C25 C26 C59 179.9(11) . . . . ?
C24 C30 C31 C32 -178.8(10) . . . . ?
C25 C24 C30 C29 174.8(10) . . . . ?
C25 C24 C30 C31 -6.0(19) . . . . ?
C25 C26 C27 C28 1.7(17) . . . . ?
C25 C26 C59 C60 -26(2) . . . . ?
C25 C26 C59 C61 96(2) . . . . ?
C25 C26 C59 C62 -156(2) . . . . ?
C26 C27 C28 C23 -1.6(15) . . . . ?
C27 C26 C59 C60 153.7(15) . . . . ?
C27 C26 C59 C61 -84(2) . . . . ?
C27 C26 C59 C62 24(3) . . . . ?
C28 C23 C24 C25 1.5(14) . . . . ?
C28 C23 C24 C30 177.6(8) . . . . ?
C29 N1 C1 C2 42.4(13) . . . . ?
C29 N1 C1 C6 -137.2(9) . . . . ?
C29 N1 C23 C24 -0.3(10) . . . . ?
C29 N1 C23 C28 -177.0(10) . . . . ?
C29 C30 C31 C32 0.3(14) . . . . ?
C30 C24 C25 C26 -176.2(10) . . . . ?
C30 C29 C34 C33 2.8(13) . . . . ?
C30 C31 C32 C33 2.9(15) . . . . ?
C30 C31 C32 C63 172.6(11) . . . . ?
C31 C32 C33 C34 -3.5(16) . . . . ?
C31 C32 C63 C64 31.8(17) . . . . ?
C31 C32 C63 C65 -88.2(15) . . . . ?
C31 C32 C63 C66 145.4(11) . . . . ?
C32 C33 C34 C29 0.7(15) . . . . ?
C33 C32 C63 C64 -159.1(11) . . . . ?
C33 C32 C63 C65 80.9(15) . . . . ?
C33 C32 C63 C66 -45.5(17) . . . . ?
C34 C29 C30 C24 176.0(8) . . . . ?
C34 C29 C30 C31 -3.3(13) . . . . ?
C35 N2 C15 C14 42.8(14) . . . . ?
C35 N2 C15 C16 -135.1(10) . . . . ?
C35 N2 C41 C42 0.6(10) . . . . ?
C35 N2 C41 C46 -178.5(12) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
C35 C36 C42 C41 3.3(11) . . . . ?
C35 C36 C42 C43 -180.0(10) . . . . ?
C36 C35 C40 C39 5.5(13) . . . . ?
C36 C37 C38 C39 3(2) . . . . ?
C36 C37 C38 C67 -175.2(15) . . . . ?
C36 C42 C43 C44 -174.8(12) . . . . ?
C37 C36 C42 C41 -177.3(15) . . . . ?
C37 C36 C42 C43 -1(2) . . . . ?
C37 C38 C39 C40 -2(2) . . . . ?
C37 C38 C67 C68 -142.6(18) . . . . ?
C37 C38 C67 C69 36(2) . . . . ?
C37 C38 C67 C70 126.5(18) . . . . ?
C37 C38 C67 C85 -60(2) . . . . ?
C38 C39 C40 C35 -2.7(19) . . . . ?
C39 C38 C67 C68 40(3) . . . . ?
C39 C38 C67 C69 -141.8(16) . . . . ?
C39 C38 C67 C70 -51(2) . . . . ?
C39 C38 C67 C85 122.6(18) . . . . ?
C40 C35 C36 C37 -4.6(13) . . . . ?
C40 C35 C36 C42 175.0(8) . . . . ?
C41 N2 C15 C14 -134.7(10) . . . . ?
C41 N2 C15 C16 47.4(14) . . . . ?
C41 N2 C35 C36 1.6(11) . . . . ?
C41 N2 C35 C40 -175.4(10) . . . . ?
C41 C42 C43 C44 2.1(16) . . . . ?
C42 C36 C37 C38 -179.2(16) . . . . ?
C42 C41 C46 C45 1.4(19) . . . . ?
C42 C43 C44 C45 -3.4(19) . . . . ?
C42 C43 C44 C71 174.9(13) . . . . ?
C43 C44 C45 C46 4(2) . . . . ?
C43 C44 C71 C72 -16(2) . . . . ?
C43 C44 C71 C73 -116.9(17) . . . . ?
C43 C44 C71 C74 112.6(18) . . . . ?
C44 C45 C46 C41 -3(2) . . . . ?
C45 C44 C71 C72 162.0(15) . . . . ?
C45 C44 C71 C73 61.4(19) . . . . ?
C45 C44 C71 C74 -69.0(19) . . . . ?
C46 C41 C42 C36 176.5(11) . . . . ?
C46 C41 C42 C43 -1.0(15) . . . . ?
C47 N3 C21 C20 -29.5(13) . . . . ?
C47 N3 C21 C22 154.2(8) . . . . ?
C47 N3 C53 C54 -1.2(9) . . . . ?
C47 N3 C53 C58 175.5(9) . . . . ?
C47 C48 C49 C50 -3.9(15) . . . . ?
C47 C48 C54 C53 1.5(10) . . . . ?
C47 C48 C54 C55 -176.5(10) . . . . ?
C48 C47 C52 C51 -6.5(13) . . . . ?
C48 C49 C50 C51 1.3(15) . . . . ?
C48 C49 C50 C75 173.8(10) . . . . ?
C48 C54 C55 C56 176.2(10) . . . . ?
C49 C48 C54 C53 177.5(10) . . . . ?
C49 C48 C54 C55 -0.5(19) . . . . ?
C49 C50 C51 C52 -1.5(16) . . . . ?
C49 C50 C75 C76 173.6(16) . . . . ?
C49 C50 C75 C77 55.3(16) . . . . ?
C49 C50 C75 C78 -63.0(16) . . . . ?
C50 C51 C52 C47 4.0(15) . . . . ?
C51 C50 C75 C76 -14(2) . . . . ?
C51 C50 C75 C77 -132.6(13) . . . . ?
C51 C50 C75 C78 109.1(14) . . . . ?
C52 C47 C48 C49 6.6(14) . . . . ?
C52 C47 C48 C54 -176.8(8) . . . . ?
C53 N3 C21 C20 127.1(10) . . . . ?
C53 N3 C21 C22 -49.2(12) . . . . ?
C53 N3 C47 C48 2.1(10) . . . . ?
C53 N3 C47 C52 175.9(9) . . . . ?
C53 C54 C55 C56 -1.6(14) . . . . ?
C54 C48 C49 C50 -179.7(10) . . . . ?
C54 C53 C58 C57 -1.2(13) . . . . ?
C54 C55 C56 C57 1.9(15) . . . . ?
C54 C55 C56 C79 -177.2(10) . . . . ?
C55 C56 C57 C58 -1.9(15) . . . . ?
C55 C56 C79 C80 7(3) . . . . ?
C55 C56 C79 C81 -103.7(19) . . . . ?
C55 C56 C79 C82 132.4(14) . . . . ?
C56 C57 C58 C53 1.5(14) . . . . ?
C57 C56 C79 C80 -172(2) . . . . ?
C57 C56 C79 C81 77.2(19) . . . . ?
C57 C56 C79 C82 -46.8(17) . . . . ?
C58 C53 C54 C48 -177.2(8) . . . . ?
C58 C53 C54 C55 1.3(13) . . . . ?
C59 C26 C27 C28 -178.3(11) . . . . ?
C63 C32 C33 C34 -173.2(11) . . . . ?
C67 C38 C39 C40 176.2(15) . . . . ?
C71 C44 C45 C46 -174.8(14) . . . . ?
C75 C50 C51 C52 -174.3(11) . . . . ?
C79 C56 C57 C58 177.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
