#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:29:26 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298030 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/42/7134201.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7134201
loop_
_publ_author_name
'Sujilkumar, Suvarna'
'Hari, Avinash'
'Hariharan, Mahesh'
_publ_section_title
;
 Through-space conjugation driven luminescence enhancement in crystalline
 butterfly architectures.
;
_journal_issue                   16
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3331
_journal_page_last               3334
_journal_paper_doi               10.1039/d4cc05351f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C65 H41 Cl3'
_chemical_formula_weight         928.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-25 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                111.549(2)
_cell_angle_beta                 102.509(2)
_cell_angle_gamma                99.005(2)
_cell_formula_units_Z            4
_cell_length_a                   11.8264(5)
_cell_length_b                   21.1618(10)
_cell_length_c                   21.7622(10)
_cell_measurement_reflns_used    9228
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.73
_cell_volume                     4775.4(4)
_computing_cell_refinement       'SAINT V8.5.0.27 (Bruker AXS LLC, 2023)'
_computing_data_collection
'Bruker APEX5 v2023.9-0'(Bruker AXS Inc., 2023)'
_computing_data_reduction        'SAINT V8.5.0.27 (Bruker AXS LLC, 2023)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest (Photon III C14 Detector)'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            222602
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.927
_diffrn_source                   'Microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1390
_refine_ls_number_reflns         16800
_refine_ls_number_restraints     1237
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0779
_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)+(0.1256P)²+6.2020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14436
_reflns_number_total             16800
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05351f2.cif
_cod_data_source_block           1NPNEW
_cod_depositor_comments
'Adding full bibliography for 7134201--7134202.cif.'
_cod_database_code               7134201
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.0527(3) 0.59863(15) 0.33310(16) 0.0383(7) Uani 1 1 d . . . . .
C2 C 0.0855(3) 0.53893(15) 0.28390(15) 0.0373(6) Uani 1 1 d . . . . .
C3 C 0.1845(3) 0.51714(17) 0.30355(16) 0.0435(7) Uani 1 1 d . . . . .
H3 H 0.234337 0.540621 0.350159 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2149(3) 0.46088(16) 0.25680(16) 0.0427(7) Uani 1 1 d . . . . .
C5 C 0.3192(4) 0.43924(19) 0.27726(19) 0.0561(9) Uani 1 1 d . . . . .
H5 H 0.370339 0.463144 0.323554 0.067 Uiso 1 1 calc R U . . .
C6 C 0.3465(4) 0.3849(2) 0.2315(2) 0.0610(10) Uani 1 1 d . . . . .
H6 H 0.416423 0.370793 0.245651 0.073 Uiso 1 1 calc R U . . .
C7 C 0.2713(4) 0.3495(2) 0.1631(2) 0.0573(9) Uani 1 1 d . . . . .
H7 H 0.290655 0.311168 0.131271 0.069 Uiso 1 1 calc R U . . .
C8 C 0.1711(3) 0.36909(18) 0.14148(18) 0.0498(8) Uani 1 1 d . . . . .
H8 H 0.121187 0.344150 0.094986 0.060 Uiso 1 1 calc R U . . .
C9 C 0.1406(3) 0.42633(16) 0.18767(16) 0.0400(7) Uani 1 1 d . . . . .
C10 C 0.0416(3) 0.45133(15) 0.16707(16) 0.0381(6) Uani 1 1 d . . . . .
H10 H -0.007046 0.429199 0.120153 0.046 Uiso 1 1 calc R U . . .
C11 C 0.0137(3) 0.50668(14) 0.21285(16) 0.0356(6) Uani 1 1 d . . . . .
C12 C -0.0811(3) 0.53958(15) 0.19182(15) 0.0367(6) Uani 1 1 d . . . . .
C13 C -0.0444(2) 0.61793(14) 0.22957(15) 0.0327(6) Uani 1 1 d . . . . .
C14 C -0.0652(2) 0.66240(15) 0.19862(15) 0.0348(6) Uani 1 1 d . . . . .
H14 H -0.105959 0.642905 0.150455 0.042 Uiso 1 1 calc R U . . .
C15 C -0.0281(2) 0.73644(14) 0.23571(15) 0.0316(6) Uani 1 1 d . . . . .
C16 C -0.0525(3) 0.78224(16) 0.20428(17) 0.0402(7) Uani 1 1 d . . . . .
H16 H -0.092906 0.763420 0.156112 0.048 Uiso 1 1 calc R U . . .
C17 C -0.0187(3) 0.85362(16) 0.24228(18) 0.0434(7) Uani 1 1 d . . . . .
H17 H -0.037416 0.883840 0.220559 0.052 Uiso 1 1 calc R U . . .
C18 C 0.0432(3) 0.88221(15) 0.31286(18) 0.0416(7) Uani 1 1 d . . . . .
H18 H 0.067324 0.931811 0.338658 0.050 Uiso 1 1 calc R U . . .
C19 C 0.0693(3) 0.83951(15) 0.34504(16) 0.0355(6) Uani 1 1 d . . . . .
H19 H 0.112406 0.859713 0.392905 0.043 Uiso 1 1 calc R U . . .
C20 C 0.0328(2) 0.76552(14) 0.30794(14) 0.0303(6) Uani 1 1 d . . . . .
C21 C 0.0553(2) 0.71913(14) 0.33916(14) 0.0322(6) Uani 1 1 d . . . . .
H21 H 0.096422 0.738169 0.387238 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0196(2) 0.64749(15) 0.30244(14) 0.0323(6) Uani 1 1 d . . . . .
C23 C -0.1900(3) 0.50380(16) 0.14609(18) 0.0444(7) Uani 1 1 d . . . . .
C24 C -0.2365(3) 0.42455(17) 0.11240(19) 0.0491(8) Uani 1 1 d . . . . .
C25 C -0.2803(3) 0.38980(17) 0.1511(2) 0.0521(9) Uani 1 1 d . . . . .
C26 C -0.2676(4) 0.42323(19) 0.2226(2) 0.0604(10) Uani 1 1 d . . . . .
H26 H -0.225408 0.471510 0.247186 0.072 Uiso 1 1 calc R U . . .
C27 C -0.3138(4) 0.3889(2) 0.2579(3) 0.0709(12) Uani 1 1 d . . . . .
H27 H -0.304795 0.413249 0.305748 0.085 Uiso 1 1 calc R U . . .
C28 C -0.3748(4) 0.3169(2) 0.2221(3) 0.0813(14) Uani 1 1 d . . . . .
H28 H -0.406478 0.292361 0.246046 0.098 Uiso 1 1 calc R U . . .
C29 C -0.3882(4) 0.2825(2) 0.1535(3) 0.0743(13) Uani 1 1 d . . . . .
H29 H -0.430218 0.234140 0.130220 0.089 Uiso 1 1 calc R U . . .
C30 C -0.3419(3) 0.31635(18) 0.1156(2) 0.0610(10) Uani 1 1 d . . . . .
C31 C -0.3523(3) 0.28098(19) 0.0455(2) 0.0604(10) Uani 1 1 d . . . . .
H31 H -0.393616 0.232484 0.022032 0.072 Uiso 1 1 calc R U . . .
C32 C -0.3062(4) 0.3131(2) 0.0104(2) 0.0631(11) Uani 1 1 d . . . . .
H32 H -0.311199 0.287194 -0.036660 0.076 Uiso 1 1 calc R U . . .
C33 C -0.2493(3) 0.38674(19) 0.0442(2) 0.0558(9) Uani 1 1 d . . . . .
H33 H -0.219738 0.409913 0.018681 0.067 Uiso 1 1 calc R U . . .
C34 C -0.2871(3) 0.53874(16) 0.12839(19) 0.0494(8) Uani 1 1 d . . . . .
C35 C -0.3075(3) 0.55248(16) 0.0687(2) 0.0536(9) Uani 1 1 d . . . . .
C36 C -0.2349(4) 0.54254(19) 0.0258(2) 0.0579(9) Uani 1 1 d . . . . .
H36 H -0.166407 0.526051 0.036819 0.069 Uiso 1 1 calc R U . . .
C37 C -0.2586(4) 0.5556(2) -0.0320(2) 0.0728(12) Uani 1 1 d . . . . .
H37 H -0.206740 0.548145 -0.060303 0.087 Uiso 1 1 calc R U . . .
C38 C -0.3586(5) 0.5800(2) -0.0498(3) 0.0770(13) Uani 1 1 d . . . . .
H38 H -0.375915 0.587995 -0.090635 0.092 Uiso 1 1 calc R U . . .
C39 C -0.4303(4) 0.5921(2) -0.0087(3) 0.0733(14) Uani 1 1 d . . . . .
H39 H -0.497981 0.608753 -0.021065 0.088 Uiso 1 1 calc R U . . .
C40 C -0.4080(3) 0.58089(18) 0.0517(2) 0.0624(11) Uani 1 1 d . . . . .
C41 C -0.4798(4) 0.5938(2) 0.0957(3) 0.0692(12) Uani 1 1 d . . . . .
H41 H -0.546105 0.612070 0.084886 0.083 Uiso 1 1 calc R U . . .
C42 C -0.4589(4) 0.5814(2) 0.1525(3) 0.0735(13) Uani 1 1 d . . . . .
H42 H -0.508812 0.592236 0.181743 0.088 Uiso 1 1 calc R U . . .
C43 C -0.3616(3) 0.5518(2) 0.1700(2) 0.0631(11) Uani 1 1 d . . . . .
H43 H -0.348759 0.541366 0.209486 0.076 Uiso 1 1 calc R U . . .
C44 C 0.0547(3) 0.60549(17) 0.39747(17) 0.0476(8) Uani 1 1 d . . . . .
C45 C 0.0667(8) 0.5471(5) 0.4170(5) 0.0545(19) Uani 0.662(7) 1 d D U P A 5
C46 C 0.1779(9) 0.5495(4) 0.4609(4) 0.0584(17) Uani 0.662(7) 1 d D U P A 5
C47 C 0.2852(8) 0.6050(5) 0.4851(4) 0.064(2) Uani 0.662(7) 1 d D U P A 5
H47 H 0.281704 0.643347 0.472579 0.077 Uiso 0.662(7) 1 calc R U P A 5
C48 C 0.3914(9) 0.6056(5) 0.5247(4) 0.080(2) Uani 0.662(7) 1 d D U P A 5
H48 H 0.461838 0.641750 0.537111 0.096 Uiso 0.662(7) 1 calc R U P A 5
C49 C 0.3938(12) 0.5474(6) 0.5482(6) 0.086(3) Uani 0.662(7) 1 d D U P A 5
H49 H 0.462525 0.549319 0.581641 0.104 Uiso 0.662(7) 1 calc R U P A 5
C50 C 0.2996(9) 0.4941(5) 0.5218(4) 0.0778(19) Uani 0.662(7) 1 d D U P A 5
H50 H 0.305435 0.454610 0.532010 0.093 Uiso 0.662(7) 1 calc R U P A 5
C51 C 0.1879(9) 0.4916(4) 0.4783(4) 0.0629(17) Uani 0.662(7) 1 d D U P A 5
C52 C 0.0887(9) 0.4345(4) 0.4542(4) 0.0607(18) Uani 0.662(7) 1 d D U P A 5
H52 H 0.094989 0.396811 0.467457 0.073 Uiso 0.662(7) 1 calc R U P A 5
C53 C -0.0182(8) 0.4314(3) 0.4115(4) 0.0618(16) Uani 0.662(7) 1 d D U P A 5
H53 H -0.085134 0.391820 0.394147 0.074 Uiso 0.662(7) 1 calc R U P A 5
C54 C -0.0255(7) 0.4902(3) 0.3937(4) 0.0532(15) Uani 0.662(7) 1 d D U P A 5
H54 H -0.099094 0.488591 0.364260 0.064 Uiso 0.662(7) 1 calc R U P A 5
C45' C 0.1028(15) 0.5539(9) 0.4295(11) 0.054(3) Uani 0.338(7) 1 d D U P A 6
C46' C 0.2244(16) 0.5661(9) 0.4693(10) 0.063(3) Uani 0.338(7) 1 d D U P A 6
C47' C 0.3190(14) 0.6246(10) 0.4807(9) 0.066(3) Uani 0.338(7) 1 d D U P A 6
H47' H 0.298571 0.656712 0.461837 0.079 Uiso 0.338(7) 1 calc R U P A 6
C48' C 0.4348(14) 0.6372(9) 0.5165(7) 0.073(3) Uani 0.338(7) 1 d D U P A 6
H48' H 0.495686 0.675557 0.521798 0.087 Uiso 0.338(7) 1 calc R U P A 6
C49' C 0.4609(15) 0.5848(8) 0.5480(7) 0.075(3) Uani 0.338(7) 1 d D U P A 6
H49' H 0.538571 0.593006 0.577762 0.090 Uiso 0.338(7) 1 calc R U P A 6
C50' C 0.379(2) 0.5306(11) 0.5346(11) 0.073(4) Uani 0.338(7) 1 d D U P A 6
H50' H 0.401278 0.496097 0.549572 0.088 Uiso 0.338(7) 1 calc R U P A 6
C51' C 0.2564(15) 0.5189(8) 0.4982(7) 0.067(3) Uani 0.338(7) 1 d D U P A 6
C52' C 0.1669(16) 0.4583(8) 0.4816(8) 0.068(3) Uani 0.338(7) 1 d D U P A 6
H52' H 0.186888 0.425645 0.499896 0.082 Uiso 0.338(7) 1 calc R U P A 6
C53' C 0.0520(17) 0.4437(8) 0.4405(9) 0.061(3) Uani 0.338(7) 1 d D U P A 6
H53' H -0.005957 0.401076 0.427918 0.073 Uiso 0.338(7) 1 calc R U P A 6
C54' C 0.0247(15) 0.4959(7) 0.4177(8) 0.059(3) Uani 0.338(7) 1 d D U P A 6
H54' H -0.055894 0.488455 0.392053 0.070 Uiso 0.338(7) 1 calc R U P A 6
C55 C 0.0150(4) 0.66256(17) 0.44782(18) 0.0496(8) Uani 1 1 d . . . . .
C56 C 0.0971(4) 0.71141(19) 0.50845(19) 0.0580(9) Uani 1 1 d . . . . .
H56 H 0.179130 0.710936 0.516804 0.070 Uiso 1 1 calc R U . . .
C57 C 0.0622(5) 0.7628(2) 0.5591(2) 0.0668(11) Uani 1 1 d . . . . .
H57 H 0.120905 0.797418 0.599890 0.080 Uiso 1 1 calc R U . . .
C58 C -0.0558(5) 0.7620(2) 0.5488(2) 0.0640(11) Uani 1 1 d . . . . .
H58 H -0.078953 0.795545 0.583359 0.077 Uiso 1 1 calc R U . . .
C59 C -0.1439(4) 0.71263(19) 0.4882(2) 0.0579(10) Uani 1 1 d . . . . .
C60 C -0.2656(5) 0.7110(2) 0.4769(3) 0.0716(12) Uani 1 1 d . . . . .
H60 H -0.289303 0.744553 0.511204 0.086 Uiso 1 1 calc R U . . .
C61 C -0.3504(5) 0.6631(3) 0.4187(3) 0.0792(13) Uani 1 1 d . . . . .
H61 H -0.432342 0.663201 0.412652 0.095 Uiso 1 1 calc R U . . .
C62 C -0.3175(4) 0.6130(2) 0.3669(2) 0.0686(11) Uani 1 1 d . . . . .
H62 H -0.377019 0.579138 0.326069 0.082 Uiso 1 1 calc R U . . .
C63 C -0.1992(4) 0.61368(19) 0.3760(2) 0.0560(9) Uani 1 1 d . . . . .
H63 H -0.177872 0.580099 0.340478 0.067 Uiso 1 1 calc R U . . .
C64 C -0.1078(4) 0.66211(18) 0.43579(19) 0.0525(9) Uani 1 1 d . . . . .
C65 C 0.6622(2) 0.99503(13) 0.17301(12) 0.0237(5) Uani 1 1 d . . . . .
C66 C 0.7888(2) 1.00969(12) 0.21600(12) 0.0229(5) Uani 1 1 d . . . . .
C67 C 0.8845(2) 1.00903(13) 0.19009(13) 0.0248(5) Uani 1 1 d . . . . .
H67 H 0.870230 0.995359 0.141760 0.030 Uiso 1 1 calc R U . . .
C68 C 1.0038(2) 1.02798(13) 0.23276(13) 0.0251(5) Uani 1 1 d . . . . .
C69 C 1.1019(2) 1.02725(15) 0.20543(14) 0.0314(6) Uani 1 1 d . . . . .
H69 H 1.087916 1.012279 0.156970 0.038 Uiso 1 1 calc R U . . .
C70 C 1.2168(2) 1.04791(16) 0.24820(15) 0.0360(6) Uani 1 1 d . . . . .
H70 H 1.282163 1.047352 0.229356 0.043 Uiso 1 1 calc R U . . .
C71 C 1.2385(2) 1.06999(15) 0.32005(15) 0.0341(6) Uani 1 1 d . . . . .
H71 H 1.318609 1.084425 0.349354 0.041 Uiso 1 1 calc R U . . .
C72 C 1.1459(2) 1.07094(14) 0.34813(14) 0.0285(5) Uani 1 1 d . . . . .
H72 H 1.162218 1.085974 0.396733 0.034 Uiso 1 1 calc R U . . .
C73 C 1.0253(2) 1.04968(12) 0.30544(13) 0.0238(5) Uani 1 1 d . . . . .
C74 C 0.9256(2) 1.04950(13) 0.33155(13) 0.0239(5) Uani 1 1 d . . . . .
H74 H 0.938715 1.062932 0.379766 0.029 Uiso 1 1 calc R U . . .
C75 C 0.8104(2) 1.03038(12) 0.28890(13) 0.0230(5) Uani 1 1 d . . . . .
C76 C 0.7052(2) 1.03619(13) 0.31587(12) 0.0244(5) Uani 1 1 d . . . . .
C77 C 0.6252(2) 1.06969(13) 0.28232(13) 0.0242(5) Uani 1 1 d . . . . .
C78 C 0.5787(2) 1.12203(13) 0.31829(13) 0.0262(5) Uani 1 1 d . . . . .
H78 H 0.596869 1.137671 0.367045 0.031 Uiso 1 1 calc R U . . .
C79 C 0.5046(2) 1.15331(13) 0.28482(14) 0.0271(5) Uani 1 1 d . . . . .
C80 C 0.4555(3) 1.20689(15) 0.32200(15) 0.0347(6) Uani 1 1 d . . . . .
H80 H 0.475599 1.224092 0.370953 0.042 Uiso 1 1 calc R U . . .
C81 C 0.3798(3) 1.23389(16) 0.28803(17) 0.0409(7) Uani 1 1 d . . . . .
H81 H 0.347366 1.269713 0.313409 0.049 Uiso 1 1 calc R U . . .
C82 C 0.3496(3) 1.20893(15) 0.21552(16) 0.0396(7) Uani 1 1 d . . . . .
H82 H 0.295668 1.227526 0.192265 0.047 Uiso 1 1 calc R U . . .
C83 C 0.3968(2) 1.15834(14) 0.17826(15) 0.0322(6) Uani 1 1 d . . . . .
H83 H 0.376591 1.142607 0.129426 0.039 Uiso 1 1 calc R U . . .
C84 C 0.4758(2) 1.12908(13) 0.21186(14) 0.0264(5) Uani 1 1 d . . . . .
C85 C 0.5265(2) 1.07615(13) 0.17569(13) 0.0250(5) Uani 1 1 d . . . . .
H85 H 0.508757 1.060124 0.126920 0.030 Uiso 1 1 calc R U . . .
C86 C 0.6005(2) 1.04733(13) 0.20891(13) 0.0237(5) Uani 1 1 d . . . . .
C87 C 0.6825(2) 1.01109(14) 0.36187(13) 0.0257(5) Uani 1 1 d . . . . .
C88 C 0.5710(2) 1.01106(15) 0.38480(14) 0.0285(6) Uani 1 1 d . . . . .
C89 C 0.4791(2) 0.95025(16) 0.35182(15) 0.0332(6) Uani 1 1 d . . . . .
H89 H 0.486149 0.912290 0.313675 0.040 Uiso 1 1 calc R U . . .
C90 C 0.3756(3) 0.94250(17) 0.37263(16) 0.0378(7) Uani 1 1 d . . . . .
H90 H 0.313783 0.899880 0.348791 0.045 Uiso 1 1 calc R U . . .
C91 C 0.3641(2) 0.99599(17) 0.42682(16) 0.0375(7) Uani 1 1 d . . . . .
H91 H 0.293701 0.990611 0.440741 0.045 Uiso 1 1 calc R U . . .
C92 C 0.4552(3) 1.05991(17) 0.46318(15) 0.0350(6) Uani 1 1 d . . . . .
C93 C 0.5618(2) 1.06746(15) 0.44292(13) 0.0303(6) Uani 1 1 d . . . . .
C94 C 0.6524(3) 1.13172(16) 0.48155(14) 0.0342(6) Uani 1 1 d . . . . .
H94 H 0.725197 1.137489 0.469967 0.041 Uiso 1 1 calc R U . . .
C95 C 0.6368(3) 1.18545(18) 0.53516(16) 0.0442(7) Uani 1 1 d . . . . .
H95 H 0.698167 1.228187 0.559905 0.053 Uiso 1 1 calc R U . . .
C96 C 0.5304(3) 1.1779(2) 0.55394(17) 0.0486(8) Uani 1 1 d . . . . .
H96 H 0.519925 1.215657 0.590898 0.058 Uiso 1 1 calc R U . . .
C97 C 0.4428(3) 1.11669(19) 0.51928(16) 0.0438(7) Uani 1 1 d . . . . .
H97 H 0.371894 1.111824 0.532835 0.053 Uiso 1 1 calc R U . . .
C98 C 0.7559(2) 0.97055(14) 0.39063(13) 0.0275(5) Uani 1 1 d . . . . .
C99 C 0.8222(2) 1.00077(15) 0.45909(14) 0.0309(6) Uani 1 1 d . . . . .
H99 H 0.832331 1.049485 0.485353 0.037 Uiso 1 1 calc R U . . .
C100 C 0.8758(2) 0.96160(17) 0.49169(15) 0.0350(6) Uani 1 1 d . . . . .
H100 H 0.921981 0.984175 0.539071 0.042 Uiso 1 1 calc R U . . .
C101 C 0.8613(2) 0.89171(17) 0.45543(16) 0.0367(7) Uani 1 1 d . . . . .
H101 H 0.896678 0.865492 0.477792 0.044 Uiso 1 1 calc R U . . .
C102 C 0.7938(2) 0.85757(16) 0.38440(15) 0.0333(6) Uani 1 1 d . . . . .
C103 C 0.7422(2) 0.89756(15) 0.35094(14) 0.0287(6) Uani 1 1 d . . . . .
C104 C 0.6769(3) 0.86157(16) 0.27964(15) 0.0356(6) Uani 1 1 d . . . . .
H104 H 0.643578 0.887053 0.255674 0.043 Uiso 1 1 calc R U . . .
C105 C 0.6612(3) 0.79050(17) 0.24467(17) 0.0447(7) Uani 1 1 d . . . . .
H105 H 0.616024 0.767317 0.197121 0.054 Uiso 1 1 calc R U . . .
C106 C 0.7114(3) 0.75165(18) 0.27863(19) 0.0488(8) Uani 1 1 d . . . . .
H106 H 0.699846 0.702471 0.254083 0.059 Uiso 1 1 calc R U . . .
C107 C 0.7768(3) 0.78487(17) 0.34702(18) 0.0421(7) Uani 1 1 d . . . . .
H107 H 0.811178 0.758545 0.369595 0.051 Uiso 1 1 calc R U . . .
C108 C 0.6107(2) 0.94104(13) 0.10983(13) 0.0250(5) Uani 1 1 d . . . . .
C109 C 0.4822(2) 0.92195(13) 0.06646(13) 0.0270(5) Uani 1 1 d . . . . .
C110 C 0.4589(2) 0.91615(14) -0.00040(14) 0.0310(6) Uani 1 1 d . . . . .
H110 H 0.524260 0.928379 -0.016245 0.037 Uiso 1 1 calc R U . . .
C111 C 0.3417(3) 0.89276(15) -0.04626(15) 0.0359(6) Uani 1 1 d . . . . .
H111 H 0.329009 0.889534 -0.092051 0.043 Uiso 1 1 calc R U . . .
C112 C 0.2472(3) 0.87489(16) -0.02478(16) 0.0389(7) Uani 1 1 d . . . . .
H112 H 0.168230 0.859243 -0.055744 0.047 Uiso 1 1 calc R U . . .
C113 C 0.2647(2) 0.87925(15) 0.04331(15) 0.0340(6) Uani 1 1 d . . . . .
C114 C 0.3831(2) 0.90254(14) 0.08989(14) 0.0296(6) Uani 1 1 d . . . . .
C115 C 0.3964(3) 0.90410(16) 0.15664(15) 0.0358(6) Uani 1 1 d . . . . .
H115 H 0.474299 0.918825 0.188528 0.043 Uiso 1 1 calc R U . . .
C116 C 0.2984(3) 0.8847(2) 0.17595(18) 0.0491(8) Uani 1 1 d . . . . .
H116 H 0.309226 0.886659 0.221231 0.059 Uiso 1 1 calc R U . . .
C117 C 0.1826(3) 0.8619(2) 0.12981(19) 0.0574(9) Uani 1 1 d . . . . .
H117 H 0.115526 0.848204 0.143703 0.069 Uiso 1 1 calc R U . . .
C118 C 0.1662(3) 0.8595(2) 0.06550(18) 0.0489(8) Uani 1 1 d . . . . .
H118 H 0.087245 0.844335 0.034645 0.059 Uiso 1 1 calc R U . . .
C119 C 0.6738(2) 0.88651(13) 0.07763(13) 0.0268(5) Uani 1 1 d . . . . .
C120 C 0.6578(2) 0.82747(14) 0.09022(14) 0.0320(6) Uani 1 1 d . . . . .
H120 H 0.610875 0.823651 0.119649 0.038 Uiso 1 1 calc R U . . .
C121 C 0.7090(3) 0.77217(15) 0.06073(15) 0.0393(7) Uani 1 1 d . . . . .
H121 H 0.696833 0.731834 0.070498 0.047 Uiso 1 1 calc R U . . .
C122 C 0.7761(3) 0.77682(15) 0.01802(14) 0.0385(7) Uani 1 1 d . . . . .
H122 H 0.811135 0.739646 -0.001437 0.046 Uiso 1 1 calc R U . . .
C123 C 0.7943(2) 0.83590(15) 0.00242(13) 0.0322(6) Uani 1 1 d . . . . .
C124 C 0.7422(2) 0.89199(14) 0.03224(12) 0.0267(5) Uani 1 1 d . . . . .
C125 C 0.7639(2) 0.95163(14) 0.01693(13) 0.0308(6) Uani 1 1 d . . . . .
H125 H 0.729573 0.989195 0.036194 0.037 Uiso 1 1 calc R U . . .
C126 C 0.8330(3) 0.95631(17) -0.02487(15) 0.0373(6) Uani 1 1 d . . . . .
H126 H 0.847096 0.997102 -0.033780 0.045 Uiso 1 1 calc R U . . .
C127 C 0.8836(3) 0.90058(18) -0.05488(15) 0.0409(7) Uani 1 1 d . . . . .
H127 H 0.931159 0.903687 -0.084209 0.049 Uiso 1 1 calc R U . . .
C128 C 0.8639(3) 0.84243(17) -0.04154(14) 0.0388(7) Uani 1 1 d . . . . .
H128 H 0.897700 0.805124 -0.062277 0.047 Uiso 1 1 calc R U . . .
C1A C 0.0419(9) 0.7439(5) 0.7327(6) 0.056(2) Uani 0.581(10) 1 d D U P B 1
H1A H 0.018408 0.710878 0.682689 0.067 Uiso 0.581(10) 1 calc R U P B 1
Cl1 Cl 0.1778(2) 0.80160(18) 0.75057(15) 0.0671(10) Uani 0.581(10) 1 d D U P B 1
Cl2 Cl 0.0527(3) 0.6925(2) 0.7799(3) 0.0959(14) Uani 0.581(10) 1 d D U P B 1
Cl3 Cl -0.0688(3) 0.7900(2) 0.7430(3) 0.0987(14) Uani 0.581(10) 1 d D U P B 1
C1B C 0.040(2) 0.7360(12) 0.7472(13) 0.108(6) Uani 0.419(10) 1 d D U P B 2
H1B H -0.001921 0.695484 0.701405 0.130 Uiso 0.419(10) 1 calc R U P B 2
Cl1' Cl 0.1617(11) 0.7965(7) 0.7492(7) 0.224(5) Uani 0.419(10) 1 d D U P B 2
Cl2' Cl 0.0668(10) 0.7168(7) 0.8156(9) 0.210(5) Uani 0.419(10) 1 d D U P B 2
Cl3' Cl -0.0394(11) 0.7992(6) 0.7767(8) 0.213(5) Uani 0.419(10) 1 d D U P B 2
C2A C 0.7470(15) 0.3280(7) 0.7797(8) 0.083(3) Uani 0.547(5) 1 d D U P C 1
H2A H 0.819500 0.325256 0.763315 0.099 Uiso 0.547(5) 1 calc R U P C 1
Cl4 Cl 0.7866(3) 0.39942(17) 0.85833(17) 0.1121(14) Uani 0.547(5) 1 d D U P C 1
Cl5 Cl 0.6374(4) 0.3388(3) 0.7191(2) 0.1406(17) Uani 0.547(5) 1 d D U P C 1
Cl6 Cl 0.6992(6) 0.2514(2) 0.7897(4) 0.162(2) Uani 0.547(5) 1 d D U P C 1
C2B C 0.755(2) 0.3160(10) 0.7922(11) 0.106(5) Uani 0.453(5) 1 d D U P C 2
H2B H 0.809971 0.296360 0.765309 0.127 Uiso 0.453(5) 1 calc R U P C 2
Cl4' Cl 0.8205(6) 0.3365(5) 0.8749(3) 0.202(4) Uani 0.453(5) 1 d D U P C 2
Cl5' Cl 0.7213(6) 0.3862(4) 0.7732(5) 0.193(3) Uani 0.453(5) 1 d D U P C 2
Cl6' Cl 0.6186(6) 0.2529(3) 0.7593(3) 0.1392(19) Uani 0.453(5) 1 d D U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C44 C1 C22 125.6(3) . . ?
C44 C1 C2 122.5(3) . . ?
C22 C1 C2 111.8(2) . . ?
C3 C2 C11 119.4(3) . . ?
C3 C2 C1 122.3(3) . . ?
C11 C2 C1 118.1(3) . . ?
C2 C3 C4 122.0(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C9 118.7(3) . . ?
C3 C4 C5 121.7(3) . . ?
C9 C4 C5 119.5(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C10 118.9(3) . . ?
C4 C9 C8 118.1(3) . . ?
C10 C9 C8 123.0(3) . . ?
C11 C10 C9 121.9(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C2 119.0(3) . . ?
C10 C11 C12 123.4(3) . . ?
C2 C11 C12 117.4(2) . . ?
C23 C12 C11 124.7(3) . . ?
C23 C12 C13 122.8(3) . . ?
C11 C12 C13 112.4(2) . . ?
C14 C13 C22 118.9(2) . . ?
C14 C13 C12 123.7(3) . . ?
C22 C13 C12 117.4(2) . . ?
C13 C14 C15 122.4(3) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 122.4(3) . . ?
C16 C15 C20 118.9(3) . . ?
C14 C15 C20 118.7(2) . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 122.9(3) . . ?
C21 C20 C15 118.4(2) . . ?
C19 C20 C15 118.7(3) . . ?
C22 C21 C20 122.2(3) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C13 119.4(3) . . ?
C21 C22 C1 122.6(3) . . ?
C13 C22 C1 117.8(2) . . ?
C12 C23 C24 125.0(3) . . ?
C12 C23 C34 123.4(3) . . ?
C24 C23 C34 111.2(3) . . ?
C33 C24 C25 119.4(3) . . ?
C33 C24 C23 121.4(4) . . ?
C25 C24 C23 118.8(3) . . ?
C26 C25 C24 124.2(3) . . ?
C26 C25 C30 117.4(4) . . ?
C24 C25 C30 118.5(4) . . ?
C27 C26 C25 122.8(4) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C26 C27 C28 119.1(4) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 122.3(4) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C31 C30 C29 122.6(4) . . ?
C31 C30 C25 119.0(4) . . ?
C29 C30 C25 118.4(4) . . ?
C32 C31 C30 122.2(4) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C33 119.3(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C24 C33 C32 121.5(4) . . ?
C24 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C43 C34 C35 120.8(3) . . ?
C43 C34 C23 117.4(4) . . ?
C35 C34 C23 121.7(3) . . ?
C36 C35 C34 123.9(3) . . ?
C36 C35 C40 117.1(4) . . ?
C34 C35 C40 119.0(4) . . ?
C37 C36 C35 122.2(4) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C38 120.4(5) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 119.6(5) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 121.9(4) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C41 C40 C39 123.2(4) . . ?
C41 C40 C35 118.1(4) . . ?
C39 C40 C35 118.7(4) . . ?
C42 C41 C40 122.5(4) . . ?
C42 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C41 C42 C43 120.7(4) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C34 C43 C42 118.9(4) . . ?
C34 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C1 C44 C45 120.0(5) . . ?
C1 C44 C55 124.6(3) . . ?
C45 C44 C55 113.7(5) . . ?
C1 C44 C45' 122.7(9) . . ?
C55 C44 C45' 112.7(9) . . ?
C54 C45 C46 118.6(7) . . ?
C54 C45 C44 120.9(7) . . ?
C46 C45 C44 120.5(7) . . ?
C51 C46 C45 119.4(8) . . ?
C51 C46 C47 116.5(8) . . ?
C45 C46 C47 123.9(6) . . ?
C48 C47 C46 123.6(8) . . ?
C48 C47 H47 118.2 . . ?
C46 C47 H47 118.2 . . ?
C47 C48 C49 117.7(10) . . ?
C47 C48 H48 121.1 . . ?
C49 C48 H48 121.1 . . ?
C50 C49 C48 118.4(9) . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
C49 C50 C51 124.0(9) . . ?
C49 C50 H50 118.0 . . ?
C51 C50 H50 118.0 . . ?
C52 C51 C46 119.7(8) . . ?
C52 C51 C50 121.3(7) . . ?
C46 C51 C50 119.0(9) . . ?
C53 C52 C51 121.3(7) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C52 C53 C54 117.9(7) . . ?
C52 C53 H53 121.1 . . ?
C54 C53 H53 121.1 . . ?
C45 C54 C53 123.0(7) . . ?
C45 C54 H54 118.5 . . ?
C53 C54 H54 118.5 . . ?
C54' C45' C46' 118.0(14) . . ?
C54' C45' C44 117.2(12) . . ?
C46' C45' C44 124.8(11) . . ?
C51' C46' C45' 120.4(14) . . ?
C51' C46' C47' 116.9(14) . . ?
C45' C46' C47' 122.7(12) . . ?
C48' C47' C46' 124.6(15) . . ?
C48' C47' H47' 117.7 . . ?
C46' C47' H47' 117.7 . . ?
C47' C48' C49' 115.0(15) . . ?
C47' C48' H48' 122.5 . . ?
C49' C48' H48' 122.5 . . ?
C50' C49' C48' 120.6(14) . . ?
C50' C49' H49' 119.7 . . ?
C48' C49' H49' 119.7 . . ?
C49' C50' C51' 123.3(17) . . ?
C49' C50' H50' 118.3 . . ?
C51' C50' H50' 118.3 . . ?
C52' C51' C46' 117.0(14) . . ?
C52' C51' C50' 123.5(13) . . ?
C46' C51' C50' 119.1(15) . . ?
C53' C52' C51' 123.4(13) . . ?
C53' C52' H52' 118.3 . . ?
C51' C52' H52' 118.3 . . ?
C52' C53' C54' 116.2(14) . . ?
C52' C53' H53' 121.9 . . ?
C54' C53' H53' 121.9 . . ?
C45' C54' C53' 124.8(15) . . ?
C45' C54' H54' 117.6 . . ?
C53' C54' H54' 117.6 . . ?
C56 C55 C64 119.4(3) . . ?
C56 C55 C44 119.7(4) . . ?
C64 C55 C44 120.6(3) . . ?
C55 C56 C57 121.5(4) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C58 C57 C56 119.6(4) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 121.4(4) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 H58 119.3 . . ?
C60 C59 C58 122.0(4) . . ?
C60 C59 C64 119.0(4) . . ?
C58 C59 C64 119.0(4) . . ?
C61 C60 C59 121.9(4) . . ?
C61 C60 H60 119.1 . . ?
C59 C60 H60 119.1 . . ?
C60 C61 C62 120.2(5) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C63 C62 C61 119.4(5) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C62 C63 C64 122.5(4) . . ?
C62 C63 H63 118.7 . . ?
C64 C63 H63 118.7 . . ?
C63 C64 C55 123.9(3) . . ?
C63 C64 C59 117.0(4) . . ?
C55 C64 C59 119.1(4) . . ?
C108 C65 C86 124.5(2) . . ?
C108 C65 C66 124.0(2) . . ?
C86 C65 C66 111.4(2) . . ?
C67 C66 C75 118.9(2) . . ?
C67 C66 C65 123.5(2) . . ?
C75 C66 C65 117.4(2) . . ?
C66 C67 C68 122.2(2) . . ?
C66 C67 H67 118.9 . . ?
C68 C67 H67 118.9 . . ?
C67 C68 C69 121.7(2) . . ?
C67 C68 C73 118.8(2) . . ?
C69 C68 C73 119.4(2) . . ?
C70 C69 C68 120.5(3) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C71 120.2(2) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C72 C71 C70 120.8(2) . . ?
C72 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
C71 C72 C73 120.7(2) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 H72 119.7 . . ?
C74 C73 C72 123.3(2) . . ?
C74 C73 C68 118.4(2) . . ?
C72 C73 C68 118.3(2) . . ?
C75 C74 C73 121.6(2) . . ?
C75 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?
C74 C75 C66 120.0(2) . . ?
C74 C75 C76 122.5(2) . . ?
C66 C75 C76 117.2(2) . . ?
C87 C76 C75 124.3(2) . . ?
C87 C76 C77 124.6(2) . . ?
C75 C76 C77 111.0(2) . . ?
C78 C77 C86 119.1(2) . . ?
C78 C77 C76 123.4(2) . . ?
C86 C77 C76 117.4(2) . . ?
C77 C78 C79 121.8(2) . . ?
C77 C78 H78 119.1 . . ?
C79 C78 H78 119.1 . . ?
C78 C79 C80 121.7(2) . . ?
C78 C79 C84 119.1(2) . . ?
C80 C79 C84 119.1(2) . . ?
C81 C80 C79 120.5(3) . . ?
C81 C80 H80 119.7 . . ?
C79 C80 H80 119.7 . . ?
C80 C81 C82 120.3(3) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C83 C82 C81 120.7(3) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
C82 C83 C84 120.5(3) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C85 C84 C83 122.8(2) . . ?
C85 C84 C79 118.4(2) . . ?
C83 C84 C79 118.8(2) . . ?
C86 C85 C84 122.0(2) . . ?
C86 C85 H85 119.0 . . ?
C84 C85 H85 119.0 . . ?
C85 C86 C77 119.5(2) . . ?
C85 C86 C65 123.3(2) . . ?
C77 C86 C65 117.2(2) . . ?
C76 C87 C88 124.7(2) . . ?
C76 C87 C98 125.1(2) . . ?
C88 C87 C98 109.7(2) . . ?
C89 C88 C93 119.0(2) . . ?
C89 C88 C87 117.5(2) . . ?
C93 C88 C87 123.2(2) . . ?
C88 C89 C90 122.2(3) . . ?
C88 C89 H89 118.9 . . ?
C90 C89 H89 118.9 . . ?
C91 C90 C89 119.7(3) . . ?
C91 C90 H90 120.2 . . ?
C89 C90 H90 120.2 . . ?
C90 C91 C92 121.1(3) . . ?
C90 C91 H91 119.5 . . ?
C92 C91 H91 119.5 . . ?
C91 C92 C97 121.4(3) . . ?
C91 C92 C93 119.4(3) . . ?
C97 C92 C93 119.3(3) . . ?
C94 C93 C88 123.6(2) . . ?
C94 C93 C92 117.8(3) . . ?
C88 C93 C92 118.6(3) . . ?
C95 C94 C93 121.1(3) . . ?
C95 C94 H94 119.4 . . ?
C93 C94 H94 119.4 . . ?
C94 C95 C96 120.6(3) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C97 C96 C95 120.1(3) . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C97 C92 121.1(3) . . ?
C96 C97 H97 119.4 . . ?
C92 C97 H97 119.4 . . ?
C99 C98 C103 119.0(2) . . ?
C99 C98 C87 119.5(2) . . ?
C103 C98 C87 120.7(2) . . ?
C98 C99 C100 121.9(3) . . ?
C98 C99 H99 119.0 . . ?
C100 C99 H99 119.0 . . ?
C101 C100 C99 120.1(3) . . ?
C101 C100 H100 119.9 . . ?
C99 C100 H100 119.9 . . ?
C100 C101 C102 120.5(3) . . ?
C100 C101 H101 119.7 . . ?
C102 C101 H101 119.7 . . ?
C107 C102 C101 120.6(3) . . ?
C107 C102 C103 120.0(3) . . ?
C101 C102 C103 119.4(3) . . ?
C104 C103 C98 123.4(2) . . ?
C104 C103 C102 117.5(3) . . ?
C98 C103 C102 119.0(2) . . ?
C105 C104 C103 121.1(3) . . ?
C105 C104 H104 119.4 . . ?
C103 C104 H104 119.4 . . ?
C104 C105 C106 120.6(3) . . ?
C104 C105 H105 119.7 . . ?
C106 C105 H105 119.7 . . ?
C107 C106 C105 119.9(3) . . ?
C107 C106 H106 120.1 . . ?
C105 C106 H106 120.1 . . ?
C106 C107 C102 120.9(3) . . ?
C106 C107 H107 119.6 . . ?
C102 C107 H107 119.6 . . ?
C65 C108 C109 125.9(2) . . ?
C65 C108 C119 122.7(2) . . ?
C109 C108 C119 111.0(2) . . ?
C110 C109 C114 118.5(2) . . ?
C110 C109 C108 118.9(2) . . ?
C114 C109 C108 122.3(2) . . ?
C109 C110 C111 122.5(3) . . ?
C109 C110 H110 118.8 . . ?
C111 C110 H110 118.8 . . ?
C112 C111 C110 119.7(3) . . ?
C112 C111 H111 120.1 . . ?
C110 C111 H111 120.1 . . ?
C111 C112 C113 120.8(3) . . ?
C111 C112 H112 119.6 . . ?
C113 C112 H112 119.6 . . ?
C118 C113 C112 120.9(3) . . ?
C118 C113 C114 119.3(3) . . ?
C112 C113 C114 119.8(3) . . ?
C115 C114 C113 117.7(2) . . ?
C115 C114 C109 123.6(2) . . ?
C113 C114 C109 118.7(2) . . ?
C116 C115 C114 120.9(3) . . ?
C116 C115 H115 119.5 . . ?
C114 C115 H115 119.5 . . ?
C115 C116 C117 120.8(3) . . ?
C115 C116 H116 119.6 . . ?
C117 C116 H116 119.6 . . ?
C118 C117 C116 120.1(3) . . ?
C118 C117 H117 120.0 . . ?
C116 C117 H117 120.0 . . ?
C117 C118 C113 121.1(3) . . ?
C117 C118 H118 119.4 . . ?
C113 C118 H118 119.4 . . ?
C120 C119 C124 119.4(2) . . ?
C120 C119 C108 117.1(2) . . ?
C124 C119 C108 123.4(2) . . ?
C119 C120 C121 121.8(3) . . ?
C119 C120 H120 119.1 . . ?
C121 C120 H120 119.1 . . ?
C122 C121 C120 119.7(3) . . ?
C122 C121 H121 120.1 . . ?
C120 C121 H121 120.1 . . ?
C121 C122 C123 121.0(3) . . ?
C121 C122 H122 119.5 . . ?
C123 C122 H122 119.5 . . ?
C122 C123 C128 122.4(3) . . ?
C122 C123 C124 119.4(3) . . ?
C128 C123 C124 118.3(3) . . ?
C125 C124 C123 118.3(2) . . ?
C125 C124 C119 122.9(2) . . ?
C123 C124 C119 118.7(2) . . ?
C126 C125 C124 121.6(3) . . ?
C126 C125 H125 119.2 . . ?
C124 C125 H125 119.2 . . ?
C125 C126 C127 120.2(3) . . ?
C125 C126 H126 119.9 . . ?
C127 C126 H126 119.9 . . ?
C128 C127 C126 119.7(3) . . ?
C128 C127 H127 120.2 . . ?
C126 C127 H127 120.2 . . ?
C127 C128 C123 122.0(3) . . ?
C127 C128 H128 119.0 . . ?
C123 C128 H128 119.0 . . ?
Cl1 C1A Cl2 112.3(6) . . ?
Cl1 C1A Cl3 109.8(5) . . ?
Cl2 C1A Cl3 113.7(6) . . ?
Cl1 C1A H1A 106.9 . . ?
Cl2 C1A H1A 106.9 . . ?
Cl3 C1A H1A 106.9 . . ?
Cl2' C1B Cl1' 113.0(15) . . ?
Cl2' C1B Cl3' 97.5(13) . . ?
Cl1' C1B Cl3' 94.4(12) . . ?
Cl2' C1B H1B 116.2 . . ?
Cl1' C1B H1B 116.2 . . ?
Cl3' C1B H1B 116.2 . . ?
Cl4 C2A Cl6 109.7(10) . . ?
Cl4 C2A Cl5 110.0(9) . . ?
Cl6 C2A Cl5 112.0(9) . . ?
Cl4 C2A H2A 108.4 . . ?
Cl6 C2A H2A 108.4 . . ?
Cl5 C2A H2A 108.4 . . ?
Cl4' C2B Cl6' 112.4(13) . . ?
Cl4' C2B Cl5' 115.3(13) . . ?
Cl6' C2B Cl5' 104.4(12) . . ?
Cl4' C2B H2B 108.2 . . ?
Cl6' C2B H2B 108.2 . . ?
Cl5' C2B H2B 108.2 . . ?
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 C44 1.349(4) . ?
C1 C22 1.479(4) . ?
C1 C2 1.494(4) . ?
C2 C3 1.365(4) . ?
C2 C11 1.433(4) . ?
C3 C4 1.409(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.410(4) . ?
C4 C5 1.421(5) . ?
C5 C6 1.354(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.361(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(4) . ?
C10 C11 1.371(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.485(4) . ?
C12 C23 1.345(4) . ?
C12 C13 1.494(4) . ?
C13 C14 1.366(4) . ?
C13 C22 1.443(4) . ?
C14 C15 1.415(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(4) . ?
C15 C20 1.424(4) . ?
C16 C17 1.370(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.364(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.414(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.410(4) . ?
C21 C22 1.371(4) . ?
C21 H21 0.9500 . ?
C23 C24 1.512(4) . ?
C23 C34 1.515(4) . ?
C24 C33 1.363(5) . ?
C24 C25 1.429(6) . ?
C25 C26 1.414(6) . ?
C25 C30 1.436(5) . ?
C26 C27 1.373(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.410(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.359(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.415(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(6) . ?
C31 C32 1.340(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.427(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C43 1.383(6) . ?
C34 C35 1.412(6) . ?
C35 C36 1.383(6) . ?
C35 C40 1.452(5) . ?
C36 C37 1.365(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.347(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(7) . ?
C41 C42 1.336(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.440(6) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.463(10) . ?
C44 C55 1.519(4) . ?
C44 C45' 1.609(16) . ?
C45 C54 1.341(9) . ?
C45 C46 1.430(10) . ?
C46 C51 1.423(9) . ?
C46 C47 1.435(11) . ?
C47 C48 1.355(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.501(16) . ?
C48 H48 0.9500 . ?
C49 C50 1.302(18) . ?
C49 H49 0.9500 . ?
C50 C51 1.428(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(13) . ?
C52 C53 1.374(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.440(9) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C45' C54' 1.318(15) . ?
C45' C46' 1.436(16) . ?
C46' C51' 1.418(14) . ?
C46' C47' 1.437(17) . ?
C47' C48' 1.351(15) . ?
C47' H47' 0.9500 . ?
C48' C49' 1.540(18) . ?
C48' H48' 0.9500 . ?
C49' C50' 1.27(2) . ?
C49' H49' 0.9500 . ?
C50' C51' 1.432(19) . ?
C50' H50' 0.9500 . ?
C51' C52' 1.403(19) . ?
C52' C53' 1.372(19) . ?
C52' H52' 0.9500 . ?
C53' C54' 1.419(15) . ?
C53' H53' 0.9500 . ?
C54' H54' 0.9500 . ?
C55 C56 1.372(5) . ?
C55 C64 1.417(6) . ?
C56 C57 1.423(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.361(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.403(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.399(7) . ?
C59 C64 1.444(5) . ?
C60 C61 1.352(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.409(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.368(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.406(6) . ?
C63 H63 0.9500 . ?
C65 C108 1.354(4) . ?
C65 C86 1.494(3) . ?
C65 C66 1.499(3) . ?
C66 C67 1.370(3) . ?
C66 C75 1.433(3) . ?
C67 C68 1.412(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.414(4) . ?
C68 C73 1.426(4) . ?
C69 C70 1.368(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.407(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.364(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.420(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.416(3) . ?
C74 C75 1.373(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.489(3) . ?
C76 C87 1.349(4) . ?
C76 C77 1.490(3) . ?
C77 C78 1.372(4) . ?
C77 C86 1.436(3) . ?
C78 C79 1.413(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.419(4) . ?
C79 C84 1.419(4) . ?
C80 C81 1.363(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.407(4) . ?
C81 H81 0.9500 . ?
C82 C83 1.364(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.417(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.415(4) . ?
C85 C86 1.370(3) . ?
C85 H85 0.9500 . ?
C87 C88 1.507(3) . ?
C87 C98 1.508(3) . ?
C88 C89 1.378(4) . ?
C88 C93 1.424(4) . ?
C89 C90 1.401(4) . ?
C89 H89 0.9500 . ?
C90 C91 1.352(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.416(5) . ?
C91 H91 0.9500 . ?
C92 C97 1.418(4) . ?
C92 C93 1.428(4) . ?
C93 C94 1.421(4) . ?
C94 C95 1.369(4) . ?
C94 H94 0.9500 . ?
C95 C96 1.408(5) . ?
C95 H95 0.9500 . ?
C96 C97 1.358(5) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 C99 1.371(4) . ?
C98 C103 1.428(4) . ?
C99 C100 1.412(4) . ?
C99 H99 0.9500 . ?
C100 C101 1.358(4) . ?
C100 H100 0.9500 . ?
C101 C102 1.419(4) . ?
C101 H101 0.9500 . ?
C102 C107 1.408(4) . ?
C102 C103 1.429(4) . ?
C103 C104 1.419(4) . ?
C104 C105 1.373(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.408(5) . ?
C105 H105 0.9500 . ?
C106 C107 1.367(5) . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C108 C109 1.507(3) . ?
C108 C119 1.510(3) . ?
C109 C110 1.376(4) . ?
C109 C114 1.437(4) . ?
C110 C111 1.409(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.354(4) . ?
C111 H111 0.9500 . ?
C112 C113 1.417(4) . ?
C112 H112 0.9500 . ?
C113 C118 1.415(4) . ?
C113 C114 1.426(4) . ?
C114 C115 1.414(4) . ?
C115 C116 1.370(4) . ?
C115 H115 0.9500 . ?
C116 C117 1.399(5) . ?
C116 H116 0.9500 . ?
C117 C118 1.351(5) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 C120 1.368(4) . ?
C119 C124 1.430(4) . ?
C120 C121 1.409(4) . ?
C120 H120 0.9500 . ?
C121 C122 1.366(5) . ?
C121 H121 0.9500 . ?
C122 C123 1.408(4) . ?
C122 H122 0.9500 . ?
C123 C128 1.419(4) . ?
C123 C124 1.430(4) . ?
C124 C125 1.419(4) . ?
C125 C126 1.367(4) . ?
C125 H125 0.9500 . ?
C126 C127 1.414(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.362(5) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C1A Cl1 1.731(10) . ?
C1A Cl2 1.749(10) . ?
C1A Cl3 1.756(10) . ?
C1A H1A 1.0000 . ?
C1B Cl2' 1.66(2) . ?
C1B Cl1' 1.75(2) . ?
C1B Cl3' 1.77(2) . ?
C1B H1B 1.0000 . ?
C2A Cl4 1.721(15) . ?
C2A Cl6 1.738(14) . ?
C2A Cl5 1.744(15) . ?
C2A H2A 1.0000 . ?
C2B Cl4' 1.656(19) . ?
C2B Cl6' 1.74(2) . ?
C2B Cl5' 1.76(2) . ?
C2B H2B 1.0000 . ?
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
C44 C1 C2 C3 -45.4(5) . . . . ?
C22 C1 C2 C3 134.3(3) . . . . ?
C44 C1 C2 C11 138.4(3) . . . . ?
C22 C1 C2 C11 -41.9(4) . . . . ?
C11 C2 C3 C4 -3.7(5) . . . . ?
C1 C2 C3 C4 -179.9(3) . . . . ?
C2 C3 C4 C9 0.1(5) . . . . ?
C2 C3 C4 C5 178.9(3) . . . . ?
C3 C4 C5 C6 179.8(4) . . . . ?
C9 C4 C5 C6 -1.4(6) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C5 C6 C7 C8 0.5(7) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C3 C4 C9 C10 2.8(5) . . . . ?
C5 C4 C9 C10 -176.0(3) . . . . ?
C3 C4 C9 C8 -179.0(3) . . . . ?
C5 C4 C9 C8 2.2(5) . . . . ?
C7 C8 C9 C4 -1.7(5) . . . . ?
C7 C8 C9 C10 176.4(4) . . . . ?
C4 C9 C10 C11 -2.2(5) . . . . ?
C8 C9 C10 C11 179.8(3) . . . . ?
C9 C10 C11 C2 -1.4(5) . . . . ?
C9 C10 C11 C12 173.0(3) . . . . ?
C3 C2 C11 C10 4.3(4) . . . . ?
C1 C2 C11 C10 -179.3(3) . . . . ?
C3 C2 C11 C12 -170.4(3) . . . . ?
C1 C2 C11 C12 5.9(4) . . . . ?
C10 C11 C12 C23 43.2(5) . . . . ?
C2 C11 C12 C23 -142.3(3) . . . . ?
C10 C11 C12 C13 -139.3(3) . . . . ?
C2 C11 C12 C13 35.2(4) . . . . ?
C23 C12 C13 C14 -45.2(5) . . . . ?
C11 C12 C13 C14 137.2(3) . . . . ?
C23 C12 C13 C22 136.6(3) . . . . ?
C11 C12 C13 C22 -41.0(4) . . . . ?
C22 C13 C14 C15 -1.2(4) . . . . ?
C12 C13 C14 C15 -179.3(3) . . . . ?
C13 C14 C15 C16 -178.2(3) . . . . ?
C13 C14 C15 C20 -0.1(4) . . . . ?
C14 C15 C16 C17 177.9(3) . . . . ?
C20 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C18 1.5(5) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C18 C19 C20 C21 -178.5(3) . . . . ?
C18 C19 C20 C15 2.1(4) . . . . ?
C16 C15 C20 C21 179.1(3) . . . . ?
C14 C15 C20 C21 0.9(4) . . . . ?
C16 C15 C20 C19 -1.6(4) . . . . ?
C14 C15 C20 C19 -179.7(3) . . . . ?
C19 C20 C21 C22 -179.8(3) . . . . ?
C15 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C13 -0.8(4) . . . . ?
C20 C21 C22 C1 174.0(3) . . . . ?
C14 C13 C22 C21 1.7(4) . . . . ?
C12 C13 C22 C21 179.9(3) . . . . ?
C14 C13 C22 C1 -173.4(3) . . . . ?
C12 C13 C22 C1 4.8(4) . . . . ?
C44 C1 C22 C21 40.7(5) . . . . ?
C2 C1 C22 C21 -139.0(3) . . . . ?
C44 C1 C22 C13 -144.4(3) . . . . ?
C2 C1 C22 C13 35.9(4) . . . . ?
C11 C12 C23 C24 4.3(6) . . . . ?
C13 C12 C23 C24 -173.0(3) . . . . ?
C11 C12 C23 C34 176.8(3) . . . . ?
C13 C12 C23 C34 -0.5(5) . . . . ?
C12 C23 C24 C33 -108.2(4) . . . . ?
C34 C23 C24 C33 78.6(4) . . . . ?
C12 C23 C24 C25 78.9(5) . . . . ?
C34 C23 C24 C25 -94.4(4) . . . . ?
C33 C24 C25 C26 177.4(4) . . . . ?
C23 C24 C25 C26 -9.5(5) . . . . ?
C33 C24 C25 C30 -3.0(5) . . . . ?
C23 C24 C25 C30 170.1(3) . . . . ?
C24 C25 C26 C27 178.0(4) . . . . ?
C30 C25 C26 C27 -1.6(6) . . . . ?
C25 C26 C27 C28 1.1(7) . . . . ?
C26 C27 C28 C29 -0.6(8) . . . . ?
C27 C28 C29 C30 0.6(8) . . . . ?
C28 C29 C30 C31 178.2(4) . . . . ?
C28 C29 C30 C25 -1.0(7) . . . . ?
C26 C25 C30 C31 -177.8(3) . . . . ?
C24 C25 C30 C31 2.6(5) . . . . ?
C26 C25 C30 C29 1.5(5) . . . . ?
C24 C25 C30 C29 -178.2(4) . . . . ?
C29 C30 C31 C32 -178.7(4) . . . . ?
C25 C30 C31 C32 0.5(6) . . . . ?
C30 C31 C32 C33 -3.1(6) . . . . ?
C25 C24 C33 C32 0.3(5) . . . . ?
C23 C24 C33 C32 -172.5(3) . . . . ?
C31 C32 C33 C24 2.8(6) . . . . ?
C12 C23 C34 C43 -86.7(4) . . . . ?
C24 C23 C34 C43 86.7(4) . . . . ?
C12 C23 C34 C35 98.3(4) . . . . ?
C24 C23 C34 C35 -88.3(4) . . . . ?
C43 C34 C35 C36 178.2(3) . . . . ?
C23 C34 C35 C36 -7.0(5) . . . . ?
C43 C34 C35 C40 0.2(5) . . . . ?
C23 C34 C35 C40 175.1(3) . . . . ?
C34 C35 C36 C37 179.2(3) . . . . ?
C40 C35 C36 C37 -2.8(5) . . . . ?
C35 C36 C37 C38 0.1(6) . . . . ?
C36 C37 C38 C39 1.5(6) . . . . ?
C37 C38 C39 C40 -0.1(6) . . . . ?
C38 C39 C40 C41 179.2(4) . . . . ?
C38 C39 C40 C35 -2.7(5) . . . . ?
C36 C35 C40 C41 -177.7(3) . . . . ?
C34 C35 C40 C41 0.4(5) . . . . ?
C36 C35 C40 C39 4.1(5) . . . . ?
C34 C35 C40 C39 -177.8(3) . . . . ?
C39 C40 C41 C42 178.5(4) . . . . ?
C35 C40 C41 C42 0.4(6) . . . . ?
C40 C41 C42 C43 -1.8(6) . . . . ?
C35 C34 C43 C42 -1.6(5) . . . . ?
C23 C34 C43 C42 -176.7(3) . . . . ?
C41 C42 C43 C34 2.4(6) . . . . ?
C22 C1 C44 C45 168.4(5) . . . . ?
C2 C1 C44 C45 -12.0(7) . . . . ?
C22 C1 C44 C55 4.3(6) . . . . ?
C2 C1 C44 C55 -176.1(3) . . . . ?
C22 C1 C44 C45' -174.5(7) . . . . ?
C2 C1 C44 C45' 5.2(8) . . . . ?
C1 C44 C45 C54 -74.3(10) . . . . ?
C55 C44 C45 C54 91.5(9) . . . . ?
C1 C44 C45 C46 105.2(9) . . . . ?
C55 C44 C45 C46 -89.0(9) . . . . ?
C54 C45 C46 C51 0.4(13) . . . . ?
C44 C45 C46 C51 -179.0(8) . . . . ?
C54 C45 C46 C47 175.4(8) . . . . ?
C44 C45 C46 C47 -4.1(14) . . . . ?
C51 C46 C47 C48 -2.5(13) . . . . ?
C45 C46 C47 C48 -177.6(9) . . . . ?
C46 C47 C48 C49 -4.2(14) . . . . ?
C47 C48 C49 C50 9.7(16) . . . . ?
C48 C49 C50 C51 -8.4(16) . . . . ?
C45 C46 C51 C52 -1.9(12) . . . . ?
C47 C46 C51 C52 -177.3(7) . . . . ?
C45 C46 C51 C50 179.5(8) . . . . ?
C47 C46 C51 C50 4.2(11) . . . . ?
C49 C50 C51 C52 -177.1(10) . . . . ?
C49 C50 C51 C46 1.5(13) . . . . ?
C46 C51 C52 C53 2.5(11) . . . . ?
C50 C51 C52 C53 -178.9(7) . . . . ?
C51 C52 C53 C54 -1.6(10) . . . . ?
C46 C45 C54 C53 0.5(13) . . . . ?
C44 C45 C54 C53 180.0(7) . . . . ?
C52 C53 C54 C45 0.0(11) . . . . ?
C1 C44 C45' C54' -88.0(17) . . . . ?
C55 C44 C45' C54' 93.2(17) . . . . ?
C1 C44 C45' C46' 91.4(19) . . . . ?
C55 C44 C45' C46' -87(2) . . . . ?
C54' C45' C46' C51' -4(3) . . . . ?
C44 C45' C46' C51' 176.9(16) . . . . ?
C54' C45' C46' C47' 175.0(19) . . . . ?
C44 C45' C46' C47' -4(3) . . . . ?
C51' C46' C47' C48' 0(3) . . . . ?
C45' C46' C47' C48' -178.5(18) . . . . ?
C46' C47' C48' C49' -2(3) . . . . ?
C47' C48' C49' C50' 6(2) . . . . ?
C48' C49' C50' C51' -9(3) . . . . ?
C45' C46' C51' C52' 5(2) . . . . ?
C47' C46' C51' C52' -174.2(16) . . . . ?
C45' C46' C51' C50' 177.0(19) . . . . ?
C47' C46' C51' C50' -2(3) . . . . ?
C49' C50' C51' C52' 178.2(18) . . . . ?
C49' C50' C51' C46' 6(3) . . . . ?
C46' C51' C52' C53' -1(2) . . . . ?
C50' C51' C52' C53' -172.9(18) . . . . ?
C51' C52' C53' C54' -3(2) . . . . ?
C46' C45' C54' C53' -1(3) . . . . ?
C44 C45' C54' C53' 178.3(15) . . . . ?
C52' C53' C54' C45' 5(3) . . . . ?
C1 C44 C55 C56 -115.6(4) . . . . ?
C45 C44 C55 C56 79.4(5) . . . . ?
C45' C44 C55 C56 63.3(7) . . . . ?
C1 C44 C55 C64 70.1(5) . . . . ?
C45 C44 C55 C64 -94.9(5) . . . . ?
C45' C44 C55 C64 -111.0(7) . . . . ?
C64 C55 C56 C57 -1.3(5) . . . . ?
C44 C55 C56 C57 -175.7(3) . . . . ?
C55 C56 C57 C58 2.7(6) . . . . ?
C56 C57 C58 C59 -1.8(6) . . . . ?
C57 C58 C59 C60 179.8(4) . . . . ?
C57 C58 C59 C64 -0.4(5) . . . . ?
C58 C59 C60 C61 -179.6(4) . . . . ?
C64 C59 C60 C61 0.7(6) . . . . ?
C59 C60 C61 C62 -0.3(7) . . . . ?
C60 C61 C62 C63 -0.4(7) . . . . ?
C61 C62 C63 C64 0.8(6) . . . . ?
C62 C63 C64 C55 177.7(4) . . . . ?
C62 C63 C64 C59 -0.5(5) . . . . ?
C56 C55 C64 C63 -179.0(3) . . . . ?
C44 C55 C64 C63 -4.7(5) . . . . ?
C56 C55 C64 C59 -0.9(5) . . . . ?
C44 C55 C64 C59 173.5(3) . . . . ?
C60 C59 C64 C63 -0.2(5) . . . . ?
C58 C59 C64 C63 180.0(3) . . . . ?
C60 C59 C64 C55 -178.5(3) . . . . ?
C58 C59 C64 C55 1.7(5) . . . . ?
C108 C65 C66 C67 45.6(4) . . . . ?
C86 C65 C66 C67 -134.6(2) . . . . ?
C108 C65 C66 C75 -139.1(2) . . . . ?
C86 C65 C66 C75 40.7(3) . . . . ?
C75 C66 C67 C68 0.1(4) . . . . ?
C65 C66 C67 C68 175.3(2) . . . . ?
C66 C67 C68 C69 -179.9(2) . . . . ?
C66 C67 C68 C73 -1.1(4) . . . . ?
C67 C68 C69 C70 178.0(3) . . . . ?
C73 C68 C69 C70 -0.8(4) . . . . ?
C68 C69 C70 C71 0.2(4) . . . . ?
C69 C70 C71 C72 0.2(4) . . . . ?
C70 C71 C72 C73 0.0(4) . . . . ?
C71 C72 C73 C74 180.0(2) . . . . ?
C71 C72 C73 C68 -0.5(4) . . . . ?
C67 C68 C73 C74 1.7(3) . . . . ?
C69 C68 C73 C74 -179.5(2) . . . . ?
C67 C68 C73 C72 -177.9(2) . . . . ?
C69 C68 C73 C72 0.9(4) . . . . ?
C72 C73 C74 C75 178.2(2) . . . . ?
C68 C73 C74 C75 -1.3(3) . . . . ?
C73 C74 C75 C66 0.2(4) . . . . ?
C73 C74 C75 C76 -174.1(2) . . . . ?
C67 C66 C75 C74 0.4(3) . . . . ?
C65 C66 C75 C74 -175.2(2) . . . . ?
C67 C66 C75 C76 175.0(2) . . . . ?
C65 C66 C75 C76 -0.5(3) . . . . ?
C74 C75 C76 C87 -49.9(4) . . . . ?
C66 C75 C76 C87 135.6(3) . . . . ?
C74 C75 C76 C77 133.3(2) . . . . ?
C66 C75 C76 C77 -41.2(3) . . . . ?
C87 C76 C77 C78 49.1(4) . . . . ?
C75 C76 C77 C78 -134.2(2) . . . . ?
C87 C76 C77 C86 -133.5(3) . . . . ?
C75 C76 C77 C86 43.3(3) . . . . ?
C86 C77 C78 C79 1.6(4) . . . . ?
C76 C77 C78 C79 179.0(2) . . . . ?
C77 C78 C79 C80 179.3(2) . . . . ?
C77 C78 C79 C84 1.1(4) . . . . ?
C78 C79 C80 C81 -177.0(3) . . . . ?
C84 C79 C80 C81 1.2(4) . . . . ?
C79 C80 C81 C82 -0.1(5) . . . . ?
C80 C81 C82 C83 -1.1(5) . . . . ?
C81 C82 C83 C84 1.1(4) . . . . ?
C82 C83 C84 C85 179.5(3) . . . . ?
C82 C83 C84 C79 0.1(4) . . . . ?
C78 C79 C84 C85 -2.4(4) . . . . ?
C80 C79 C84 C85 179.3(2) . . . . ?
C78 C79 C84 C83 177.0(2) . . . . ?
C80 C79 C84 C83 -1.2(4) . . . . ?
C83 C84 C85 C86 -178.4(2) . . . . ?
C79 C84 C85 C86 1.0(4) . . . . ?
C84 C85 C86 C77 1.7(4) . . . . ?
C84 C85 C86 C65 -175.6(2) . . . . ?
C78 C77 C86 C85 -3.1(3) . . . . ?
C76 C77 C86 C85 179.4(2) . . . . ?
C78 C77 C86 C65 174.4(2) . . . . ?
C76 C77 C86 C65 -3.1(3) . . . . ?
C108 C65 C86 C85 -41.5(4) . . . . ?
C66 C65 C86 C85 138.7(2) . . . . ?
C108 C65 C86 C77 141.1(2) . . . . ?
C66 C65 C86 C77 -38.7(3) . . . . ?
C75 C76 C87 C88 -174.4(2) . . . . ?
C77 C76 C87 C88 1.9(4) . . . . ?
C75 C76 C87 C98 -3.0(4) . . . . ?
C77 C76 C87 C98 173.4(2) . . . . ?
C76 C87 C88 C89 96.4(3) . . . . ?
C98 C87 C88 C89 -76.2(3) . . . . ?
C76 C87 C88 C93 -90.4(3) . . . . ?
C98 C87 C88 C93 97.0(3) . . . . ?
C93 C88 C89 C90 1.3(4) . . . . ?
C87 C88 C89 C90 174.8(2) . . . . ?
C88 C89 C90 C91 0.0(4) . . . . ?
C89 C90 C91 C92 -0.1(4) . . . . ?
C90 C91 C92 C97 178.8(3) . . . . ?
C90 C91 C92 C93 -1.1(4) . . . . ?
C89 C88 C93 C94 178.5(2) . . . . ?
C87 C88 C93 C94 5.5(4) . . . . ?
C89 C88 C93 C92 -2.5(4) . . . . ?
C87 C88 C93 C92 -175.5(2) . . . . ?
C91 C92 C93 C94 -178.6(2) . . . . ?
C97 C92 C93 C94 1.5(4) . . . . ?
C91 C92 C93 C88 2.3(4) . . . . ?
C97 C92 C93 C88 -177.6(2) . . . . ?
C88 C93 C94 C95 177.1(3) . . . . ?
C92 C93 C94 C95 -1.9(4) . . . . ?
C93 C94 C95 C96 0.8(4) . . . . ?
C94 C95 C96 C97 0.7(5) . . . . ?
C95 C96 C97 C92 -1.1(5) . . . . ?
C91 C92 C97 C96 -180.0(3) . . . . ?
C93 C92 C97 C96 -0.1(4) . . . . ?
C76 C87 C98 C99 111.4(3) . . . . ?
C88 C87 C98 C99 -76.0(3) . . . . ?
C76 C87 C98 C103 -78.9(3) . . . . ?
C88 C87 C98 C103 93.6(3) . . . . ?
C103 C98 C99 C100 -0.9(4) . . . . ?
C87 C98 C99 C100 168.9(2) . . . . ?
C98 C99 C100 C101 -0.8(4) . . . . ?
C99 C100 C101 C102 0.8(4) . . . . ?
C100 C101 C102 C107 -178.8(3) . . . . ?
C100 C101 C102 C103 0.7(4) . . . . ?
C99 C98 C103 C104 -179.1(2) . . . . ?
C87 C98 C103 C104 11.2(4) . . . . ?
C99 C98 C103 C102 2.5(4) . . . . ?
C87 C98 C103 C102 -167.2(2) . . . . ?
C107 C102 C103 C104 -1.4(4) . . . . ?
C101 C102 C103 C104 179.1(2) . . . . ?
C107 C102 C103 C98 177.1(2) . . . . ?
C101 C102 C103 C98 -2.4(4) . . . . ?
C98 C103 C104 C105 -176.6(3) . . . . ?
C102 C103 C104 C105 1.9(4) . . . . ?
C103 C104 C105 C106 -1.1(5) . . . . ?
C104 C105 C106 C107 -0.2(5) . . . . ?
C105 C106 C107 C102 0.6(5) . . . . ?
C101 C102 C107 C106 179.7(3) . . . . ?
C103 C102 C107 C106 0.2(4) . . . . ?
C86 C65 C108 C109 -3.3(4) . . . . ?
C66 C65 C108 C109 176.5(2) . . . . ?
C86 C65 C108 C119 -175.7(2) . . . . ?
C66 C65 C108 C119 4.1(4) . . . . ?
C65 C108 C109 C110 125.9(3) . . . . ?
C119 C108 C109 C110 -60.9(3) . . . . ?
C65 C108 C109 C114 -60.7(4) . . . . ?
C119 C108 C109 C114 112.5(3) . . . . ?
C114 C109 C110 C111 0.8(4) . . . . ?
C108 C109 C110 C111 174.5(2) . . . . ?
C109 C110 C111 C112 -0.2(4) . . . . ?
C110 C111 C112 C113 -0.2(4) . . . . ?
C111 C112 C113 C118 -179.0(3) . . . . ?
C111 C112 C113 C114 -0.2(4) . . . . ?
C118 C113 C114 C115 0.6(4) . . . . ?
C112 C113 C114 C115 -178.2(3) . . . . ?
C118 C113 C114 C109 179.6(3) . . . . ?
C112 C113 C114 C109 0.8(4) . . . . ?
C110 C109 C114 C115 177.9(3) . . . . ?
C108 C109 C114 C115 4.4(4) . . . . ?
C110 C109 C114 C113 -1.1(4) . . . . ?
C108 C109 C114 C113 -174.5(2) . . . . ?
C113 C114 C115 C116 -0.8(4) . . . . ?
C109 C114 C115 C116 -179.7(3) . . . . ?
C114 C115 C116 C117 0.8(5) . . . . ?
C115 C116 C117 C118 -0.6(6) . . . . ?
C116 C117 C118 C113 0.4(6) . . . . ?
C112 C113 C118 C117 178.4(3) . . . . ?
C114 C113 C118 C117 -0.5(5) . . . . ?
C65 C108 C119 C120 90.9(3) . . . . ?
C109 C108 C119 C120 -82.6(3) . . . . ?
C65 C108 C119 C124 -92.9(3) . . . . ?
C109 C108 C119 C124 93.7(3) . . . . ?
C124 C119 C120 C121 1.3(4) . . . . ?
C108 C119 C120 C121 177.7(2) . . . . ?
C119 C120 C121 C122 -0.3(4) . . . . ?
C120 C121 C122 C123 -0.6(4) . . . . ?
C121 C122 C123 C128 179.8(3) . . . . ?
C121 C122 C123 C124 0.5(4) . . . . ?
C122 C123 C124 C125 178.7(2) . . . . ?
C128 C123 C124 C125 -0.6(4) . . . . ?
C122 C123 C124 C119 0.5(4) . . . . ?
C128 C123 C124 C119 -178.9(2) . . . . ?
C120 C119 C124 C125 -179.4(2) . . . . ?
C108 C119 C124 C125 4.4(4) . . . . ?
C120 C119 C124 C123 -1.3(3) . . . . ?
C108 C119 C124 C123 -177.5(2) . . . . ?
C123 C124 C125 C126 -0.3(4) . . . . ?
C119 C124 C125 C126 177.8(2) . . . . ?
C124 C125 C126 C127 0.9(4) . . . . ?
C125 C126 C127 C128 -0.5(4) . . . . ?
C126 C127 C128 C123 -0.5(4) . . . . ?
C122 C123 C128 C127 -178.2(3) . . . . ?
C124 C123 C128 C127 1.1(4) . . . . ?
