#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/21/1502184.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_1502184
loop_
_publ_author_name
'Hayashi, Yosuke'
'Yamaguchi, Shigeru'
'Cha, Won Young'
'Kim, Dongho'
'Shinokubo, Hiroshi'
_publ_section_title
;
 Synthesis of directly connected BODIPY oligomers through Suzuki-Miyaura
 coupling.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              2992
_journal_page_last               2995
_journal_paper_doi               10.1021/ol200799u
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C138 H140 B4 Cl6 F8 N16'
_chemical_formula_weight         2430.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 113.676(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   57.842(5)
_cell_length_b                   7.955(5)
_cell_length_c                   29.332(5)
_cell_measurement_temperature    153(2)
_cell_volume                     12361(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_sigmaI/netI    0.1375
_diffrn_reflns_limit_h_max       75
_diffrn_reflns_limit_h_min       -77
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43979
_diffrn_reflns_theta_full        28.67
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         0.77
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.9396
_exptl_absorpt_correction_T_min  0.9396
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         15695
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                6240
_reflns_number_total             15695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol200799u_si_004.cif
_cod_data_source_block           00818yh
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1502184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
B1A B 0.08533(5) 0.9436(4) 1.03848(12) 0.0358(7) Uani 1 1 d .
B1B B 0.14438(5) -0.2131(4) 0.70277(12) 0.0355(7) Uani 1 1 d .
C1A C 0.04164(4) 0.7916(3) 1.00245(9) 0.0343(6) Uani 1 1 d .
H1A H 0.0357 0.8302 1.0265 0.041 Uiso 1 1 calc R
C2A C 0.02696(4) 0.6970(3) 0.95968(9) 0.0318(6) Uani 1 1 d .
C3A C 0.04287(4) 0.6686(3) 0.93544(9) 0.0340(6) Uani 1 1 d .
H3A H 0.0386 0.6084 0.9052 0.041 Uiso 1 1 calc R
C4A C 0.06625(4) 0.7430(3) 0.96294(9) 0.0304(6) Uani 1 1 d .
C5A C 0.08875(4) 0.7424(3) 0.95633(9) 0.0307(6) Uani 1 1 d .
C6A C 0.11054(4) 0.8124(3) 0.99222(9) 0.0311(6) Uani 1 1 d .
C7A C 0.13556(4) 0.8127(3) 0.99613(10) 0.0334(6) Uani 1 1 d .
H7A H 0.1413 0.7660 0.9727 0.040 Uiso 1 1 calc R
C8A C 0.15038(4) 0.8929(3) 1.04001(10) 0.0334(6) Uani 1 1 d .
C9A C 0.13362(4) 0.9437(3) 1.06141(10) 0.0349(6) Uani 1 1 d .
H9A H 0.1384 1.0050 1.0916 0.042 Uiso 1 1 calc R
C10A C 0.08955(4) 0.6721(3) 0.91025(9) 0.0317(6) Uani 1 1 d .
C11A C 0.09522(5) 0.5035(3) 0.90722(10) 0.0369(6) Uani 1 1 d .
C12A C 0.09607(5) 0.4455(3) 0.86324(11) 0.0469(7) Uani 1 1 d .
H12A H 0.1000 0.3308 0.8609 0.056 Uiso 1 1 calc R
C13A C 0.09137(5) 0.5497(4) 0.82308(11) 0.0454(7) Uani 1 1 d .
C14A C 0.08582(5) 0.7166(3) 0.82699(10) 0.0424(7) Uani 1 1 d .
H14A H 0.0823 0.7890 0.7993 0.051 Uiso 1 1 calc R
C15A C 0.08526(5) 0.7805(3) 0.87034(10) 0.0376(6) Uani 1 1 d .
C16A C 0.10018(6) 0.3873(3) 0.95058(11) 0.0554(8) Uani 1 1 d .
H16A H 0.1127 0.4381 0.9809 0.083 Uiso 1 1 calc R
H16B H 0.1066 0.2798 0.9442 0.083 Uiso 1 1 calc R
H16C H 0.0845 0.3682 0.9549 0.083 Uiso 1 1 calc R
C17A C 0.09211(7) 0.4866(4) 0.77539(12) 0.0691(10) Uani 1 1 d .
H17D H 0.1024 0.3846 0.7821 0.104 Uiso 1 1 calc R
H17E H 0.0995 0.5731 0.7615 0.104 Uiso 1 1 calc R
H17F H 0.0749 0.4612 0.7515 0.104 Uiso 1 1 calc R
C18A C 0.08018(7) 0.9644(3) 0.87370(12) 0.0645(9) Uani 1 1 d .
H18A H 0.0674 0.9779 0.8874 0.097 Uiso 1 1 calc R
H18B H 0.0741 1.0147 0.8404 0.097 Uiso 1 1 calc R
H18C H 0.0958 1.0206 0.8955 0.097 Uiso 1 1 calc R
C19A C 0.00077(4) 0.6437(3) 0.94462(9) 0.0304(6) Uani 1 1 d .
C20A C -0.01071(5) 0.5405(3) 0.90371(10) 0.0418(7) Uani 1 1 d .
H20A H -0.0011 0.5028 0.8860 0.050 Uiso 1 1 calc R
C21A C -0.03552(5) 0.4903(3) 0.88765(10) 0.0415(7) Uani 1 1 d .
H21A H -0.0425 0.4183 0.8596 0.050 Uiso 1 1 calc R
C22A C -0.05057(4) 0.5437(3) 0.91210(10) 0.0335(6) Uani 1 1 d .
C23A C -0.03916(5) 0.6470(3) 0.95339(10) 0.0363(6) Uani 1 1 d .
H23A H -0.0487 0.6851 0.9712 0.044 Uiso 1 1 calc R
C24A C -0.01424(4) 0.6951(3) 0.96889(9) 0.0361(6) Uani 1 1 d .
H24A H -0.0071 0.7660 0.9972 0.043 Uiso 1 1 calc R
C25A C -0.08713(5) 0.3941(4) 0.85180(10) 0.0464(7) Uani 1 1 d .
H25A H -0.0858 0.4511 0.8233 0.070 Uiso 1 1 calc R
H25B H -0.1050 0.3766 0.8452 0.070 Uiso 1 1 calc R
H25C H -0.0785 0.2853 0.8570 0.070 Uiso 1 1 calc R
C26A C -0.09038(5) 0.5361(3) 0.92349(11) 0.0469(7) Uani 1 1 d .
H26A H -0.0804 0.5155 0.9590 0.070 Uiso 1 1 calc R
H26B H -0.1055 0.4651 0.9120 0.070 Uiso 1 1 calc R
H26C H -0.0954 0.6546 0.9184 0.070 Uiso 1 1 calc R
C27A C 0.17783(5) 0.9162(3) 1.06050(10) 0.0378(6) Uani 1 1 d .
C28A C 0.19262(5) 0.8294(4) 1.04143(11) 0.0490(7) Uani 1 1 d .
H28A H 0.1847 0.7541 1.0145 0.059 Uiso 1 1 calc R
C29A C 0.21832(5) 0.8473(4) 1.05978(13) 0.0605(9) Uani 1 1 d .
H29A H 0.2276 0.7854 1.0451 0.073 Uiso 1 1 calc R
C30A C 0.23091(6) 0.9536(4) 1.09908(14) 0.0626(9) Uani 1 1 d .
C31A C 0.21630(6) 1.0410(4) 1.11881(13) 0.0655(9) Uani 1 1 d .
H31A H 0.2243 1.1152 1.1460 0.079 Uiso 1 1 calc R
C32A C 0.19038(5) 1.0227(4) 1.09985(12) 0.0537(8) Uani 1 1 d .
H32A H 0.1810 1.0849 1.1142 0.064 Uiso 1 1 calc R
C33A C 0.27161(6) 0.8704(6) 1.09842(16) 0.1018(15) Uani 1 1 d .
H33D H 0.2688 0.7517 1.1036 0.153 Uiso 1 1 calc R
H33E H 0.2896 0.8973 1.1162 0.153 Uiso 1 1 calc R
H33F H 0.2665 0.8917 1.0628 0.153 Uiso 1 1 calc R
C34A C 0.27005(6) 1.0548(5) 1.16451(18) 0.1042(16) Uani 1 1 d .
H34D H 0.2639 1.1703 1.1631 0.156 Uiso 1 1 calc R
H34E H 0.2882 1.0567 1.1723 0.156 Uiso 1 1 calc R
H34F H 0.2670 0.9924 1.1904 0.156 Uiso 1 1 calc R
C1B C 0.09892(5) -0.1147(3) 0.68700(10) 0.0362(6) Uani 1 1 d .
H1B H 0.0908 -0.1654 0.6552 0.043 Uiso 1 1 calc R
C2B C 0.08625(5) -0.0233(3) 0.71164(10) 0.0347(6) Uani 1 1 d .
C3B C 0.10486(4) 0.0244(3) 0.75660(10) 0.0347(6) Uani 1 1 d .
H3B H 0.1023 0.0860 0.7819 0.042 Uiso 1 1 calc R
C4B C 0.12827(5) -0.0332(3) 0.75869(9) 0.0334(6) Uani 1 1 d .
C5B C 0.15259(4) -0.0036(3) 0.79312(10) 0.0332(6) Uani 1 1 d .
C6B C 0.17324(5) -0.0596(3) 0.78418(10) 0.0351(6) Uani 1 1 d .
C7B C 0.19914(4) -0.0323(3) 0.81095(10) 0.0387(6) Uani 1 1 d .
H7B H 0.2067 0.0282 0.8413 0.046 Uiso 1 1 calc R
C8B C 0.21190(5) -0.1096(3) 0.78510(10) 0.0400(7) Uani 1 1 d .
C9B C 0.19304(5) -0.1838(3) 0.74325(10) 0.0414(7) Uani 1 1 d .
H9B H 0.1962 -0.2475 0.7189 0.050 Uiso 1 1 calc R
C10B C 0.15636(4) 0.0902(3) 0.83954(10) 0.0319(6) Uani 1 1 d .
C11B C 0.15792(5) 0.2662(3) 0.84041(11) 0.0421(7) Uani 1 1 d .
C12B C 0.16101(5) 0.3479(3) 0.88399(12) 0.0501(8) Uani 1 1 d .
H12B H 0.1620 0.4672 0.8848 0.060 Uiso 1 1 calc R
C13B C 0.16268(5) 0.2645(3) 0.92623(11) 0.0451(7) Uani 1 1 d .
C14B C 0.16122(5) 0.0913(3) 0.92436(10) 0.0412(7) Uani 1 1 d .
H14B H 0.1624 0.0314 0.9532 0.049 Uiso 1 1 calc R
C15B C 0.15813(4) 0.0021(3) 0.88178(10) 0.0348(6) Uani 1 1 d .
C16B C 0.15674(6) 0.3621(4) 0.79562(11) 0.0593(9) Uani 1 1 d .
H16D H 0.1564 0.4829 0.8018 0.089 Uiso 1 1 calc R
H16E H 0.1414 0.3304 0.7668 0.089 Uiso 1 1 calc R
H16F H 0.1716 0.3359 0.7889 0.089 Uiso 1 1 calc R
C17B C 0.16646(6) 0.3577(4) 0.97317(12) 0.0713(10) Uani 1 1 d .
H17A H 0.1833 0.4085 0.9868 0.107 Uiso 1 1 calc R
H17B H 0.1649 0.2793 0.9975 0.107 Uiso 1 1 calc R
H17C H 0.1537 0.4460 0.9658 0.107 Uiso 1 1 calc R
C18B C 0.15702(5) -0.1873(3) 0.88182(11) 0.0481(7) Uani 1 1 d .
H18D H 0.1661 -0.2325 0.8627 0.072 Uiso 1 1 calc R
H18E H 0.1394 -0.2239 0.8666 0.072 Uiso 1 1 calc R
H18F H 0.1648 -0.2285 0.9161 0.072 Uiso 1 1 calc R
C19B C 0.05928(4) 0.0189(3) 0.69189(10) 0.0339(6) Uani 1 1 d .
C20B C 0.04916(5) 0.1082(3) 0.72016(10) 0.0413(7) Uani 1 1 d .
H20B H 0.0597 0.1350 0.7537 0.050 Uiso 1 1 calc R
C21B C 0.02425(5) 0.1597(3) 0.70139(10) 0.0410(7) Uani 1 1 d .
H21B H 0.0181 0.2203 0.7221 0.049 Uiso 1 1 calc R
C22B C 0.00806(5) 0.1239(3) 0.65251(10) 0.0364(6) Uani 1 1 d .
C23B C 0.01807(5) 0.0304(3) 0.62442(10) 0.0422(7) Uani 1 1 d .
H23B H 0.0075 0.0012 0.5911 0.051 Uiso 1 1 calc R
C24B C 0.04294(5) -0.0205(3) 0.64373(11) 0.0421(7) Uani 1 1 d .
H24B H 0.0490 -0.0843 0.6235 0.050 Uiso 1 1 calc R
C25B C -0.02636(5) 0.2741(4) 0.66314(10) 0.0490(8) Uani 1 1 d .
H25D H -0.0255 0.2070 0.6918 0.074 Uiso 1 1 calc R
H25E H -0.0440 0.3050 0.6432 0.074 Uiso 1 1 calc R
H25F H -0.0162 0.3763 0.6748 0.074 Uiso 1 1 calc R
C26B C -0.03197(5) 0.1583(4) 0.58127(10) 0.0500(8) Uani 1 1 d .
H26D H -0.0243 0.2194 0.5619 0.075 Uiso 1 1 calc R
H26E H -0.0489 0.2036 0.5739 0.075 Uiso 1 1 calc R
H26F H -0.0333 0.0388 0.5724 0.075 Uiso 1 1 calc R
C27B C 0.23922(5) -0.1132(3) 0.79844(11) 0.0422(7) Uani 1 1 d .
C28B C 0.25546(5) -0.0177(4) 0.83722(11) 0.0486(7) Uani 1 1 d .
H28B H 0.2486 0.0519 0.8551 0.058 Uiso 1 1 calc R
C29B C 0.28117(5) -0.0192(4) 0.85112(12) 0.0513(8) Uani 1 1 d .
H29B H 0.2916 0.0493 0.8781 0.062 Uiso 1 1 calc R
C30B C 0.29215(5) -0.1195(4) 0.82632(12) 0.0508(8) Uani 1 1 d .
C31B C 0.27584(5) -0.2165(4) 0.78704(12) 0.0577(9) Uani 1 1 d .
H31B H 0.2826 -0.2863 0.7691 0.069 Uiso 1 1 calc R
C32B C 0.25017(5) -0.2133(4) 0.77367(11) 0.0528(8) Uani 1 1 d .
H32B H 0.2396 -0.2814 0.7467 0.063 Uiso 1 1 calc R
C33B C 0.33418(5) -0.0262(4) 0.88224(14) 0.0681(10) Uani 1 1 d .
H33A H 0.3303 0.0938 0.8765 0.102 Uiso 1 1 calc R
H33B H 0.3518 -0.0454 0.8874 0.102 Uiso 1 1 calc R
H33C H 0.3316 -0.0627 0.9118 0.102 Uiso 1 1 calc R
C34B C 0.32887(6) -0.2364(5) 0.81694(13) 0.0738(11) Uani 1 1 d .
H34A H 0.3255 -0.3517 0.8243 0.111 Uiso 1 1 calc R
H34B H 0.3472 -0.2181 0.8301 0.111 Uiso 1 1 calc R
H34C H 0.3216 -0.2189 0.7808 0.111 Uiso 1 1 calc R
C2S C 0.2468(2) 0.2497(14) 0.0216(4) 0.110(3) Uani 0.50 1 d PU
Cl6 Cl 0.27671(6) 0.3135(7) 0.04320(16) 0.1407(13) Uani 0.50 1 d P
Cl7 Cl 0.23243(7) 0.4279(6) 0.02764(15) 0.1880(15) Uani 0.50 1 d P
F1A F 0.08752(3) 0.9364(2) 1.08622(6) 0.0570(5) Uani 1 1 d .
F2A F 0.07866(3) 1.10482(18) 1.01926(6) 0.0533(4) Uani 1 1 d .
F1B F 0.14250(3) -0.17203(19) 0.65581(5) 0.0462(4) Uani 1 1 d .
F2B F 0.14177(3) -0.38399(18) 0.70601(6) 0.0479(4) Uani 1 1 d .
N1A N 0.06486(3) 0.8195(2) 1.00465(7) 0.0322(5) Uani 1 1 d .
N2A N 0.11017(4) 0.8941(2) 1.03361(7) 0.0323(5) Uani 1 1 d .
N3A N -0.07548(4) 0.4964(3) 0.89574(9) 0.0468(6) Uani 1 1 d .
N4A N 0.25689(5) 0.9742(4) 1.11708(14) 0.0926(11) Uani 1 1 d .
N1B N 0.12369(4) -0.1201(2) 0.71451(8) 0.0346(5) Uani 1 1 d .
N2B N 0.16995(4) -0.1530(3) 0.74208(8) 0.0377(5) Uani 1 1 d .
N3B N -0.01670(4) 0.1771(3) 0.63308(8) 0.0438(6) Uani 1 1 d .
N4B N 0.31783(5) -0.1204(4) 0.83972(12) 0.0707(8) Uani 1 1 d .
Cl1 Cl 0.01740(8) 0.1978(5) 0.29990(14) 0.1001(14) Uani 0.50 1 d PD
Cl2 Cl 0.02635(3) 0.4136(2) 0.23266(7) 0.0812(6) Uani 0.50 1 d PD
C1S C 0.01034(12) 0.2362(7) 0.2377(2) 0.0700(19) Uani 0.50 1 d PDU
Cl8 Cl 0.02231(7) 0.2580(5) 0.29364(18) 0.1384(19) Uani 0.50 1 d P
Cl5 Cl 0.26629(15) 0.3165(14) 0.0272(3) 0.380(7) Uani 0.50 1 d P
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
F1A B1A F2A 110.7(2) . .
F1A B1A N2A 112.3(2) . .
F2A B1A N2A 108.2(2) . .
F1A B1A N1A 111.3(2) . .
F2A B1A N1A 108.1(2) . .
N2A B1A N1A 106.0(2) . .
F2B B1B F1B 109.7(2) . .
F2B B1B N2B 110.7(2) . .
F1B B1B N2B 110.0(2) . .
F2B B1B N1B 109.8(2) . .
F1B B1B N1B 110.4(2) . .
N2B B1B N1B 106.2(2) . .
N1A C1A C2A 111.4(2) . .
N1A C1A H1A 124.3 . .
C2A C1A H1A 124.3 . .
C3A C2A C1A 104.8(2) . .
C3A C2A C19A 128.2(2) . .
C1A C2A C19A 127.1(2) . .
C2A C3A C4A 108.8(2) . .
C2A C3A H3A 125.6 . .
C4A C3A H3A 125.6 . .
C5A C4A N1A 120.7(2) . .
C5A C4A C3A 131.3(2) . .
N1A C4A C3A 107.87(19) . .
C4A C5A C6A 120.4(2) . .
C4A C5A C10A 120.2(2) . .
C6A C5A C10A 119.4(2) . .
N2A C6A C5A 121.5(2) . .
N2A C6A C7A 107.8(2) . .
C5A C6A C7A 130.7(2) . .
C8A C7A C6A 108.0(2) . .
C8A C7A H7A 126.0 . .
C6A C7A H7A 126.0 . .
C7A C8A C9A 105.5(2) . .
C7A C8A C27A 127.2(2) . .
C9A C8A C27A 127.3(2) . .
N2A C9A C8A 110.9(2) . .
N2A C9A H9A 124.6 . .
C8A C9A H9A 124.6 . .
C11A C10A C15A 120.6(2) . .
C11A C10A C5A 121.1(2) . .
C15A C10A C5A 118.2(2) . .
C12A C11A C10A 118.4(3) . .
C12A C11A C16A 121.0(2) . .
C10A C11A C16A 120.6(2) . .
C13A C12A C11A 121.8(3) . .
C13A C12A H12A 119.1 . .
C11A C12A H12A 119.1 . .
C12A C13A C14A 118.7(2) . .
C12A C13A C17A 121.8(3) . .
C14A C13A C17A 119.5(3) . .
C15A C14A C13A 121.5(3) . .
C15A C14A H14A 119.3 . .
C13A C14A H14A 119.3 . .
C14A C15A C10A 118.9(2) . .
C14A C15A C18A 119.7(3) . .
C10A C15A C18A 121.4(2) . .
C11A C16A H16A 109.5 . .
C11A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C11A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C13A C17A H17D 109.5 . .
C13A C17A H17E 109.5 . .
H17D C17A H17E 109.5 . .
C13A C17A H17F 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
C15A C18A H18A 109.5 . .
C15A C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C15A C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
C20A C19A C24A 116.0(2) . .
C20A C19A C2A 120.9(2) . .
C24A C19A C2A 123.1(2) . .
C21A C20A C19A 122.7(2) . .
C21A C20A H20A 118.7 . .
C19A C20A H20A 118.7 . .
C20A C21A C22A 120.9(2) . .
C20A C21A H21A 119.5 . .
C22A C21A H21A 119.5 . .
N3A C22A C23A 121.9(2) . .
N3A C22A C21A 121.3(2) . .
C23A C22A C21A 116.8(2) . .
C24A C23A C22A 121.2(2) . .
C24A C23A H23A 119.4 . .
C22A C23A H23A 119.4 . .
C23A C24A C19A 122.4(2) . .
C23A C24A H24A 118.8 . .
C19A C24A H24A 118.8 . .
N3A C25A H25A 109.5 . .
N3A C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
N3A C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
N3A C26A H26A 109.5 . .
N3A C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
N3A C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
C32A C27A C28A 116.3(2) . .
C32A C27A C8A 122.7(2) . .
C28A C27A C8A 121.0(2) . .
C29A C28A C27A 122.7(3) . .
C29A C28A H28A 118.7 . .
C27A C28A H28A 118.7 . .
C28A C29A C30A 121.2(3) . .
C28A C29A H29A 119.4 . .
C30A C29A H29A 119.4 . .
C29A C30A C31A 116.8(3) . .
C29A C30A N4A 121.2(3) . .
C31A C30A N4A 122.0(3) . .
C32A C31A C30A 121.6(3) . .
C32A C31A H31A 119.2 . .
C30A C31A H31A 119.2 . .
C27A C32A C31A 121.5(3) . .
C27A C32A H32A 119.2 . .
C31A C32A H32A 119.2 . .
N4A C33A H33D 109.5 . .
N4A C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
N4A C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
N4A C34A H34D 109.5 . .
N4A C34A H34E 109.5 . .
H34D C34A H34E 109.5 . .
N4A C34A H34F 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
N1B C1B C2B 110.9(2) . .
N1B C1B H1B 124.5 . .
C2B C1B H1B 124.5 . .
C3B C2B C1B 105.3(2) . .
C3B C2B C19B 127.8(2) . .
C1B C2B C19B 126.9(2) . .
C2B C3B C4B 108.7(2) . .
C2B C3B H3B 125.7 . .
C4B C3B H3B 125.7 . .
C5B C4B N1B 121.3(2) . .
C5B C4B C3B 130.9(2) . .
N1B C4B C3B 107.4(2) . .
C4B C5B C6B 120.3(2) . .
C4B C5B C10B 119.1(2) . .
C6B C5B C10B 120.6(2) . .
N2B C6B C5B 121.1(2) . .
N2B C6B C7B 108.4(2) . .
C5B C6B C7B 130.4(2) . .
C8B C7B C6B 107.9(2) . .
C8B C7B H7B 126.1 . .
C6B C7B H7B 126.1 . .
C7B C8B C9B 105.4(2) . .
C7B C8B C27B 127.7(3) . .
C9B C8B C27B 126.9(2) . .
N2B C9B C8B 111.1(2) . .
N2B C9B H9B 124.4 . .
C8B C9B H9B 124.4 . .
C15B C10B C11B 120.4(2) . .
C15B C10B C5B 119.6(2) . .
C11B C10B C5B 120.1(2) . .
C12B C11B C10B 118.1(3) . .
C12B C11B C16B 121.1(3) . .
C10B C11B C16B 120.9(3) . .
C13B C12B C11B 122.9(3) . .
C13B C12B H12B 118.5 . .
C11B C12B H12B 118.5 . .
C12B C13B C14B 117.7(3) . .
C12B C13B C17B 121.4(3) . .
C14B C13B C17B 120.9(3) . .
C13B C14B C15B 122.1(3) . .
C13B C14B H14B 118.9 . .
C15B C14B H14B 118.9 . .
C14B C15B C10B 118.8(2) . .
C14B C15B C18B 120.1(2) . .
C10B C15B C18B 121.1(2) . .
C11B C16B H16D 109.5 . .
C11B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C11B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C13B C17B H17A 109.5 . .
C13B C17B H17B 109.5 . .
H17A C17B H17B 109.5 . .
C13B C17B H17C 109.5 . .
H17A C17B H17C 109.5 . .
H17B C17B H17C 109.5 . .
C15B C18B H18D 109.5 . .
C15B C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C15B C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
C24B C19B C20B 116.6(2) . .
C24B C19B C2B 122.2(2) . .
C20B C19B C2B 121.2(2) . .
C21B C20B C19B 122.4(3) . .
C21B C20B H20B 118.8 . .
C19B C20B H20B 118.8 . .
C20B C21B C22B 120.8(2) . .
C20B C21B H21B 119.6 . .
C22B C21B H21B 119.6 . .
N3B C22B C21B 121.4(2) . .
N3B C22B C23B 121.9(2) . .
C21B C22B C23B 116.7(2) . .
C24B C23B C22B 121.7(3) . .
C24B C23B H23B 119.1 . .
C22B C23B H23B 119.1 . .
C23B C24B C19B 121.7(2) . .
C23B C24B H24B 119.2 . .
C19B C24B H24B 119.2 . .
N3B C25B H25D 109.5 . .
N3B C25B H25E 109.5 . .
H25D C25B H25E 109.5 . .
N3B C25B H25F 109.5 . .
H25D C25B H25F 109.5 . .
H25E C25B H25F 109.5 . .
N3B C26B H26D 109.5 . .
N3B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
N3B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C28B C27B C32B 116.4(2) . .
C28B C27B C8B 120.9(2) . .
C32B C27B C8B 122.7(3) . .
C29B C28B C27B 122.6(3) . .
C29B C28B H28B 118.7 . .
C27B C28B H28B 118.7 . .
C28B C29B C30B 121.0(3) . .
C28B C29B H29B 119.5 . .
C30B C29B H29B 119.5 . .
N4B C30B C31B 121.9(3) . .
N4B C30B C29B 121.3(3) . .
C31B C30B C29B 116.7(3) . .
C32B C31B C30B 121.4(3) . .
C32B C31B H31B 119.3 . .
C30B C31B H31B 119.3 . .
C31B C32B C27B 121.9(3) . .
C31B C32B H32B 119.1 . .
C27B C32B H32B 119.1 . .
N4B C33B H33A 109.5 . .
N4B C33B H33B 109.5 . .
H33A C33B H33B 109.5 . .
N4B C33B H33C 109.5 . .
H33A C33B H33C 109.5 . .
H33B C33B H33C 109.5 . .
N4B C34B H34A 109.5 . .
N4B C34B H34B 109.5 . .
H34A C34B H34B 109.5 . .
N4B C34B H34C 109.5 . .
H34A C34B H34C 109.5 . .
H34B C34B H34C 109.5 . .
Cl5 C2S Cl5 113.1(8) . 7
Cl5 C2S C2S 64.1(9) . 7
Cl5 C2S C2S 49.0(7) 7 7
Cl5 C2S Cl6 15.2(6) . .
Cl5 C2S Cl6 123.2(8) 7 .
C2S C2S Cl6 75.1(9) 7 .
Cl5 C2S Cl7 95.1(10) . .
Cl5 C2S Cl7 109.2(8) 7 .
C2S C2S Cl7 113.3(10) 7 .
Cl6 C2S Cl7 100.7(7) . .
Cl5 C2S Cl6 120.5(9) . 7
Cl5 C2S Cl6 12.2(6) 7 7
C2S C2S Cl6 57.4(8) 7 7
Cl6 C2S Cl6 132.5(6) . 7
Cl7 C2S Cl6 98.1(6) . 7
Cl5 Cl6 C2S 31.5(13) . .
Cl5 Cl6 C2S 30.3(15) . 7
C2S Cl6 C2S 47.5(6) . 7
C2S Cl7 Cl5 33.5(5) . .
C1A N1A C4A 107.2(2) . .
C1A N1A B1A 129.0(2) . .
C4A N1A B1A 122.55(19) . .
C9A N2A C6A 107.78(19) . .
C9A N2A B1A 128.5(2) . .
C6A N2A B1A 122.8(2) . .
C22A N3A C26A 121.6(2) . .
C22A N3A C25A 120.9(2) . .
C26A N3A C25A 117.3(2) . .
C30A N4A C33A 120.1(4) . .
C30A N4A C34A 119.4(3) . .
C33A N4A C34A 117.2(3) . .
C1B N1B C4B 107.7(2) . .
C1B N1B B1B 128.0(2) . .
C4B N1B B1B 124.3(2) . .
C9B N2B C6B 107.2(2) . .
C9B N2B B1B 127.4(2) . .
C6B N2B B1B 125.4(2) . .
C22B N3B C26B 120.3(2) . .
C22B N3B C25B 120.3(2) . .
C26B N3B C25B 118.8(2) . .
C30B N4B C34B 120.2(3) . .
C30B N4B C33B 120.3(3) . .
C34B N4B C33B 118.7(3) . .
Cl8 Cl1 C1S 95.9(7) . 2
Cl8 Cl1 C1S 59.6(7) . .
C1S Cl1 C1S 58.8(4) 2 .
C1S Cl2 Cl8 41.9(2) . .
Cl8 C1S Cl1 132.8(5) . 2
Cl8 C1S C1S 67.6(4) . 2
Cl1 C1S C1S 65.5(4) 2 2
Cl8 C1S Cl1 20.7(2) . .
Cl1 C1S Cl1 116.7(4) 2 .
C1S C1S Cl1 55.7(4) 2 .
Cl8 C1S Cl2 88.4(4) . .
Cl1 C1S Cl2 122.0(4) 2 .
C1S C1S Cl2 123.6(2) 2 .
Cl1 C1S Cl2 109.1(4) . .
Cl8 C1S Cl8 119.2(4) . 2
Cl1 C1S Cl8 20.7(2) 2 2
C1S C1S Cl8 53.2(4) 2 2
Cl1 C1S Cl8 108.7(4) . 2
Cl2 C1S Cl8 112.2(4) . 2
Cl1 Cl8 C1S 99.7(8) . .
Cl1 Cl8 C1S 63.4(7) . 2
C1S Cl8 C1S 59.3(4) . 2
Cl1 Cl8 Cl2 149.4(8) . .
C1S Cl8 Cl2 49.7(3) . .
C1S Cl8 Cl2 94.1(3) 2 .
Cl6 Cl5 C2S 133.3(18) . .
Cl6 Cl5 C2S 138(2) . 7
C2S Cl5 C2S 66.9(8) . 7
Cl6 Cl5 Cl7 130.0(17) . .
C2S Cl5 Cl7 51.3(7) . .
C2S Cl5 Cl7 92.3(6) 7 .
Cl6 Cl5 Cl5 149(2) . 7
C2S Cl5 Cl5 36.7(5) . 7
C2S Cl5 Cl5 30.1(5) 7 7
Cl7 Cl5 Cl5 71.6(5) . 7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1A F1A 1.356(3) .
B1A F2A 1.392(3) .
B1A N2A 1.551(3) .
B1A N1A 1.555(4) .
B1B F2B 1.375(3) .
B1B F1B 1.377(3) .
B1B N2B 1.542(4) .
B1B N1B 1.559(3) .
C1A N1A 1.337(3) .
C1A C2A 1.416(3) .
C1A H1A 0.9500 .
C2A C3A 1.389(3) .
C2A C19A 1.460(3) .
C3A C4A 1.398(3) .
C3A H3A 0.9500 .
C4A C5A 1.391(3) .
C4A N1A 1.397(3) .
C5A C6A 1.393(3) .
C5A C10A 1.480(3) .
C6A N2A 1.385(3) .
C6A C7A 1.405(3) .
C7A C8A 1.383(3) .
C7A H7A 0.9500 .
C8A C9A 1.409(3) .
C8A C27A 1.466(3) .
C9A N2A 1.331(3) .
C9A H9A 0.9500 .
C10A C11A 1.392(3) .
C10A C15A 1.394(3) .
C11A C12A 1.390(4) .
C11A C16A 1.504(4) .
C12A C13A 1.375(4) .
C12A H12A 0.9500 .
C13A C14A 1.382(4) .
C13A C17A 1.503(4) .
C14A C15A 1.382(3) .
C14A H14A 0.9500 .
C15A C18A 1.503(4) .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
C19A C20A 1.384(3) .
C19A C24A 1.387(3) .
C20A C21A 1.377(3) .
C20A H20A 0.9500 .
C21A C22A 1.398(3) .
C21A H21A 0.9500 .
C22A N3A 1.376(3) .
C22A C23A 1.391(3) .
C23A C24A 1.380(3) .
C23A H23A 0.9500 .
C24A H24A 0.9500 .
C25A N3A 1.442(3) .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
C26A N3A 1.438(3) .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
C27A C32A 1.380(4) .
C27A C28A 1.381(3) .
C28A C29A 1.370(4) .
C28A H28A 0.9500 .
C29A C30A 1.378(5) .
C29A H29A 0.9500 .
C30A C31A 1.388(4) .
C30A N4A 1.388(4) .
C31A C32A 1.381(4) .
C31A H31A 0.9500 .
C32A H32A 0.9500 .
C33A N4A 1.442(5) .
C33A H33D 0.9800 .
C33A H33E 0.9800 .
C33A H33F 0.9800 .
C34A N4A 1.441(5) .
C34A H34D 0.9800 .
C34A H34E 0.9800 .
C34A H34F 0.9800 .
C1B N1B 1.333(3) .
C1B C2B 1.419(3) .
C1B H1B 0.9500 .
C2B C3B 1.379(3) .
C2B C19B 1.468(3) .
C3B C4B 1.408(3) .
C3B H3B 0.9500 .
C4B C5B 1.383(3) .
C4B N1B 1.397(3) .
C5B C6B 1.395(3) .
C5B C10B 1.490(3) .
C6B N2B 1.387(3) .
C6B C7B 1.401(3) .
C7B C8B 1.395(3) .
C7B H7B 0.9500 .
C8B C9B 1.404(4) .
C8B C27B 1.468(3) .
C9B N2B 1.345(3) .
C9B H9B 0.9500 .
C10B C15B 1.391(3) .
C10B C11B 1.403(3) .
C11B C12B 1.381(4) .
C11B C16B 1.497(4) .
C12B C13B 1.374(4) .
C12B H12B 0.9500 .
C13B C14B 1.381(4) .
C13B C17B 1.500(4) .
C14B C15B 1.384(4) .
C14B H14B 0.9500 .
C15B C18B 1.508(4) .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C17B H17A 0.9800 .
C17B H17B 0.9800 .
C17B H17C 0.9800 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
C19B C24B 1.384(4) .
C19B C20B 1.388(3) .
C20B C21B 1.382(3) .
C20B H20B 0.9500 .
C21B C22B 1.391(4) .
C21B H21B 0.9500 .
C22B N3B 1.378(3) .
C22B C23B 1.396(3) .
C23B C24B 1.379(3) .
C23B H23B 0.9500 .
C24B H24B 0.9500 .
C25B N3B 1.442(3) .
C25B H25D 0.9800 .
C25B H25E 0.9800 .
C25B H25F 0.9800 .
C26B N3B 1.426(3) .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
C27B C28B 1.377(4) .
C27B C32B 1.390(4) .
C28B C29B 1.375(3) .
C28B H28B 0.9500 .
C29B C30B 1.393(4) .
C29B H29B 0.9500 .
C30B N4B 1.376(3) .
C30B C31B 1.393(4) .
C31B C32B 1.375(4) .
C31B H31B 0.9500 .
C32B H32B 0.9500 .
C33B N4B 1.437(4) .
C33B H33A 0.9800 .
C33B H33B 0.9800 .
C33B H33C 0.9800 .
C34B N4B 1.432(4) .
C34B H34A 0.9800 .
C34B H34B 0.9800 .
C34B H34C 0.9800 .
C2S Cl5 1.195(12) .
C2S Cl5 1.425(13) 7
C2S C2S 1.456(19) 7
C2S Cl6 1.663(13) .
C2S Cl7 1.689(10) .
C2S Cl6 1.909(12) 7
Cl6 Cl5 0.598(8) .
Cl6 C2S 1.909(12) 7
Cl7 Cl5 2.155(12) .
Cl1 Cl8 0.621(6) .
Cl1 C1S 1.570(7) 2
Cl1 C1S 1.728(6) .
Cl2 C1S 1.727(6) .
Cl2 Cl8 2.263(5) .
C1S Cl8 1.512(8) .
C1S Cl1 1.570(7) 2
C1S C1S 1.624(12) 2
C1S Cl8 1.746(7) 2
Cl8 C1S 1.746(7) 2
Cl5 C2S 1.425(13) 7
Cl5 Cl5 2.190(13) 7
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_4
N1A C1A C2A C3A -0.1(3) . .
N1A C1A C2A C19A -179.5(2) . .
C1A C2A C3A C4A 0.2(3) . .
C19A C2A C3A C4A 179.6(2) . .
C2A C3A C4A C5A 175.8(3) . .
C2A C3A C4A N1A -0.3(3) . .
N1A C4A C5A C6A 2.5(4) . .
C3A C4A C5A C6A -173.2(3) . .
N1A C4A C5A C10A -175.5(2) . .
C3A C4A C5A C10A 8.9(4) . .
C4A C5A C6A N2A -4.3(4) . .
C10A C5A C6A N2A 173.7(2) . .
C4A C5A C6A C7A 173.3(3) . .
C10A C5A C6A C7A -8.7(4) . .
N2A C6A C7A C8A 0.6(3) . .
C5A C6A C7A C8A -177.3(2) . .
C6A C7A C8A C9A -1.4(3) . .
C6A C7A C8A C27A 177.2(2) . .
C7A C8A C9A N2A 1.8(3) . .
C27A C8A C9A N2A -176.8(2) . .
C4A C5A C10A C11A -90.8(3) . .
C6A C5A C10A C11A 91.2(3) . .
C4A C5A C10A C15A 91.2(3) . .
C6A C5A C10A C15A -86.8(3) . .
C15A C10A C11A C12A -1.1(4) . .
C5A C10A C11A C12A -179.0(2) . .
C15A C10A C11A C16A 179.2(2) . .
C5A C10A C11A C16A 1.2(3) . .
C10A C11A C12A C13A -0.4(4) . .
C16A C11A C12A C13A 179.4(3) . .
C11A C12A C13A C14A 0.5(4) . .
C11A C12A C13A C17A -179.5(3) . .
C12A C13A C14A C15A 0.9(4) . .
C17A C13A C14A C15A -179.1(3) . .
C13A C14A C15A C10A -2.2(4) . .
C13A C14A C15A C18A 177.5(3) . .
C11A C10A C15A C14A 2.3(4) . .
C5A C10A C15A C14A -179.7(2) . .
C11A C10A C15A C18A -177.4(2) . .
C5A C10A C15A C18A 0.6(4) . .
C3A C2A C19A C20A 5.7(4) . .
C1A C2A C19A C20A -175.1(2) . .
C3A C2A C19A C24A -172.6(2) . .
C1A C2A C19A C24A 6.7(4) . .
C24A C19A C20A C21A -0.2(4) . .
C2A C19A C20A C21A -178.6(2) . .
C19A C20A C21A C22A 0.7(4) . .
C20A C21A C22A N3A 178.8(3) . .
C20A C21A C22A C23A -0.9(4) . .
N3A C22A C23A C24A -179.1(2) . .
C21A C22A C23A C24A 0.6(4) . .
C22A C23A C24A C19A -0.2(4) . .
C20A C19A C24A C23A -0.1(4) . .
C2A C19A C24A C23A 178.3(2) . .
C7A C8A C27A C32A 168.3(3) . .
C9A C8A C27A C32A -13.4(4) . .
C7A C8A C27A C28A -12.6(4) . .
C9A C8A C27A C28A 165.7(3) . .
C32A C27A C28A C29A -0.5(4) . .
C8A C27A C28A C29A -179.7(3) . .
C27A C28A C29A C30A 0.6(5) . .
C28A C29A C30A C31A -0.2(5) . .
C28A C29A C30A N4A -178.8(3) . .
C29A C30A C31A C32A -0.2(5) . .
N4A C30A C31A C32A 178.4(3) . .
C28A C27A C32A C31A 0.1(4) . .
C8A C27A C32A C31A 179.3(3) . .
C30A C31A C32A C27A 0.2(5) . .
N1B C1B C2B C3B -1.1(3) . .
N1B C1B C2B C19B 175.8(2) . .
C1B C2B C3B C4B 1.3(3) . .
C19B C2B C3B C4B -175.6(2) . .
C2B C3B C4B C5B 172.6(2) . .
C2B C3B C4B N1B -1.0(3) . .
N1B C4B C5B C6B 0.4(4) . .
C3B C4B C5B C6B -172.5(2) . .
N1B C4B C5B C10B 179.8(2) . .
C3B C4B C5B C10B 6.9(4) . .
C4B C5B C6B N2B -3.2(4) . .
C10B C5B C6B N2B 177.3(2) . .
C4B C5B C6B C7B 173.7(3) . .
C10B C5B C6B C7B -5.7(4) . .
N2B C6B C7B C8B 0.0(3) . .
C5B C6B C7B C8B -177.3(3) . .
C6B C7B C8B C9B -0.7(3) . .
C6B C7B C8B C27B 179.3(3) . .
C7B C8B C9B N2B 1.2(3) . .
C27B C8B C9B N2B -178.8(2) . .
C4B C5B C10B C15B 91.1(3) . .
C6B C5B C10B C15B -89.5(3) . .
C4B C5B C10B C11B -88.4(3) . .
C6B C5B C10B C11B 91.0(3) . .
C15B C10B C11B C12B -0.6(4) . .
C5B C10B C11B C12B 178.9(2) . .
C15B C10B C11B C16B 178.4(2) . .
C5B C10B C11B C16B -2.1(4) . .
C10B C11B C12B C13B 0.2(4) . .
C16B C11B C12B C13B -178.7(3) . .
C11B C12B C13B C14B 0.1(4) . .
C11B C12B C13B C17B 179.0(3) . .
C12B C13B C14B C15B -0.1(4) . .
C17B C13B C14B C15B -179.0(3) . .
C13B C14B C15B C10B -0.2(4) . .
C13B C14B C15B C18B 179.1(2) . .
C11B C10B C15B C14B 0.5(4) . .
C5B C10B C15B C14B -179.0(2) . .
C11B C10B C15B C18B -178.8(2) . .
C5B C10B C15B C18B 1.8(4) . .
C3B C2B C19B C24B 172.4(2) . .
C1B C2B C19B C24B -3.8(4) . .
C3B C2B C19B C20B -4.4(4) . .
C1B C2B C19B C20B 179.4(2) . .
C24B C19B C20B C21B -1.5(4) . .
C2B C19B C20B C21B 175.4(2) . .
C19B C20B C21B C22B -0.2(4) . .
C20B C21B C22B N3B -178.8(2) . .
C20B C21B C22B C23B 1.7(4) . .
N3B C22B C23B C24B 179.0(2) . .
C21B C22B C23B C24B -1.5(4) . .
C22B C23B C24B C19B -0.2(4) . .
C20B C19B C24B C23B 1.7(4) . .
C2B C19B C24B C23B -175.2(2) . .
C7B C8B C27B C28B -8.1(4) . .
C9B C8B C27B C28B 171.8(3) . .
C7B C8B C27B C32B 170.9(3) . .
C9B C8B C27B C32B -9.1(4) . .
C32B C27B C28B C29B 0.2(4) . .
C8B C27B C28B C29B 179.3(3) . .
C27B C28B C29B C30B -0.3(5) . .
C28B C29B C30B N4B 179.4(3) . .
C28B C29B C30B C31B 0.3(4) . .
N4B C30B C31B C32B -179.3(3) . .
C29B C30B C31B C32B -0.2(5) . .
C30B C31B C32B C27B 0.2(5) . .
C28B C27B C32B C31B -0.2(4) . .
C8B C27B C32B C31B -179.3(3) . .
Cl5 C2S Cl6 Cl5 52(3) 7 .
C2S C2S Cl6 Cl5 42(3) 7 .
Cl7 C2S Cl6 Cl5 -70(3) . .
Cl6 C2S Cl6 Cl5 42(3) 7 .
Cl5 C2S Cl6 C2S -42(3) . 7
Cl5 C2S Cl6 C2S 10.0(7) 7 7
Cl7 C2S Cl6 C2S -111.5(10) . 7
Cl6 C2S Cl6 C2S 0.000(2) 7 7
Cl5 C2S Cl7 Cl5 -116.7(10) 7 .
C2S C2S Cl7 Cl5 -64.0(11) 7 .
Cl6 C2S Cl7 Cl5 14.3(6) . .
Cl6 C2S Cl7 Cl5 -121.9(10) 7 .
C2A C1A N1A C4A -0.1(3) . .
C2A C1A N1A B1A 167.1(2) . .
C5A C4A N1A C1A -176.3(2) . .
C3A C4A N1A C1A 0.2(3) . .
C5A C4A N1A B1A 15.5(4) . .
C3A C4A N1A B1A -167.9(2) . .
F1A B1A N1A C1A 45.2(4) . .
F2A B1A N1A C1A -76.6(3) . .
N2A B1A N1A C1A 167.5(2) . .
F1A B1A N1A C4A -149.4(2) . .
F2A B1A N1A C4A 88.8(3) . .
N2A B1A N1A C4A -27.1(3) . .
C8A C9A N2A C6A -1.5(3) . .
C8A C9A N2A B1A -170.2(2) . .
C5A C6A N2A C9A 178.6(2) . .
C7A C6A N2A C9A 0.5(3) . .
C5A C6A N2A B1A -11.9(4) . .
C7A C6A N2A B1A 170.1(2) . .
F1A B1A N2A C9A -45.8(4) . .
F2A B1A N2A C9A 76.7(3) . .
N1A B1A N2A C9A -167.5(2) . .
F1A B1A N2A C6A 147.0(2) . .
F2A B1A N2A C6A -90.5(3) . .
N1A B1A N2A C6A 25.2(3) . .
C23A C22A N3A C26A -6.8(4) . .
C21A C22A N3A C26A 173.5(3) . .
C23A C22A N3A C25A 177.8(2) . .
C21A C22A N3A C25A -1.9(4) . .
C29A C30A N4A C33A -6.8(5) . .
C31A C30A N4A C33A 174.7(3) . .
C29A C30A N4A C34A -166.0(3) . .
C31A C30A N4A C34A 15.4(5) . .
C2B C1B N1B C4B 0.5(3) . .
C2B C1B N1B B1B 177.2(2) . .
C5B C4B N1B C1B -174.0(2) . .
C3B C4B N1B C1B 0.3(3) . .
C5B C4B N1B B1B 9.1(4) . .
C3B C4B N1B B1B -176.5(2) . .
F2B B1B N1B C1B -69.8(3) . .
F1B B1B N1B C1B 51.3(3) . .
N2B B1B N1B C1B 170.5(2) . .
F2B B1B N1B C4B 106.4(3) . .
F1B B1B N1B C4B -132.5(2) . .
N2B B1B N1B C4B -13.4(3) . .
C8B C9B N2B C6B -1.2(3) . .
C8B C9B N2B B1B -179.4(2) . .
C5B C6B N2B C9B 178.3(2) . .
C7B C6B N2B C9B 0.8(3) . .
C5B C6B N2B B1B -3.4(4) . .
C7B C6B N2B B1B 179.0(2) . .
F2B B1B N2B C9B 69.4(3) . .
F1B B1B N2B C9B -52.0(3) . .
N1B B1B N2B C9B -171.5(2) . .
F2B B1B N2B C6B -108.5(3) . .
F1B B1B N2B C6B 130.1(2) . .
N1B B1B N2B C6B 10.6(3) . .
C21B C22B N3B C26B 171.8(2) . .
C23B C22B N3B C26B -8.8(4) . .
C21B C22B N3B C25B 0.8(4) . .
C23B C22B N3B C25B -179.7(2) . .
C31B C30B N4B C34B -7.0(5) . .
C29B C30B N4B C34B 173.9(3) . .
C31B C30B N4B C33B -176.4(3) . .
C29B C30B N4B C33B 4.5(5) . .
C1S Cl1 C1S Cl8 119.6(8) 2 .
Cl8 Cl1 C1S Cl1 -144.7(8) . 2
C1S Cl1 C1S Cl1 -25.2(6) 2 2
Cl8 Cl1 C1S C1S -119.6(8) . 2
Cl8 Cl1 C1S Cl2 -1.3(8) . .
C1S Cl1 C1S Cl2 118.2(2) 2 .
Cl8 Cl1 C1S Cl8 -124.0(9) . 2
C1S Cl1 C1S Cl8 -4.4(4) 2 2
Cl8 Cl2 C1S Cl1 141.6(6) . 2
Cl8 Cl2 C1S C1S 61.5(6) . 2
Cl8 Cl2 C1S Cl1 0.5(3) . .
Cl8 Cl2 C1S Cl8 121.0(5) . 2
C1S Cl1 Cl8 C1S -48.4(6) 2 .
C1S Cl1 Cl8 C1S 48.4(6) . 2
C1S Cl1 Cl8 Cl2 -46.5(15) 2 .
C1S Cl1 Cl8 Cl2 1.9(11) . .
Cl1 C1S Cl8 Cl1 44.6(9) 2 .
C1S C1S Cl8 Cl1 51.0(7) 2 .
Cl2 C1S Cl8 Cl1 178.7(8) . .
Cl8 C1S Cl8 Cl1 64.1(9) 2 .
Cl1 C1S Cl8 C1S -6.4(6) 2 2
Cl1 C1S Cl8 C1S -51.0(7) . 2
Cl2 C1S Cl8 C1S 127.7(2) . 2
Cl8 C1S Cl8 C1S 13.1(5) 2 2
Cl1 C1S Cl8 Cl2 -134.1(7) 2 .
C1S C1S Cl8 Cl2 -127.7(2) 2 .
Cl1 C1S Cl8 Cl2 -178.7(8) . .
Cl8 C1S Cl8 Cl2 -114.6(5) 2 .
C1S Cl2 Cl8 Cl1 -2.5(15) . .
C1S Cl2 Cl8 C1S -43.0(4) . 2
C2S Cl6 Cl5 C2S 103(4) 7 .
C2S Cl6 Cl5 C2S -103(4) . 7
C2S Cl6 Cl5 Cl7 71(2) . .
C2S Cl6 Cl5 Cl7 174(4) 7 .
C2S Cl6 Cl5 Cl5 -55(3) . 7
C2S Cl6 Cl5 Cl5 48(3) 7 7
Cl5 C2S Cl5 Cl6 -134(3) 7 .
C2S C2S Cl5 Cl6 -134(3) 7 .
Cl7 C2S Cl5 Cl6 112(3) . .
Cl6 C2S Cl5 Cl6 -145(2) 7 .
Cl5 C2S Cl5 C2S 0.000(3) 7 7
Cl6 C2S Cl5 C2S 134(3) . 7
Cl7 C2S Cl5 C2S -113.4(9) . 7
Cl6 C2S Cl5 C2S -10.9(7) 7 7
Cl5 C2S Cl5 Cl7 113.4(9) 7 .
C2S C2S Cl5 Cl7 113.4(9) 7 .
Cl6 C2S Cl5 Cl7 -112(3) . .
Cl6 C2S Cl5 Cl7 102.5(10) 7 .
C2S C2S Cl5 Cl5 0.000(3) 7 7
Cl6 C2S Cl5 Cl5 134(3) . 7
Cl7 C2S Cl5 Cl5 -113.4(9) . 7
Cl6 C2S Cl5 Cl5 -10.9(7) 7 7
C2S Cl7 Cl5 Cl6 -118(2) . .
C2S Cl7 Cl5 C2S 57.6(10) . 7
C2S Cl7 Cl5 Cl5 35.3(7) . 7
