#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:30:30 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249219.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_7249219
loop_
_publ_author_name
'Vinodh, Mickey'
'Al-Azemi, Talal F.'
_publ_section_title
;
 Solvent-induced supramolecular self-assembly in a solid-state
 A1/A2-difunctionlized pillar[5]arene host
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              5138
_journal_page_last               5143
_journal_paper_doi               10.1039/D4CE00771A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C124 H146 Br2 Cl12 O21'
_chemical_formula_weight         2557.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-08-01 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.730(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.9763(19)
_cell_length_b                   12.9809(10)
_cell_length_c                   24.889(2)
_cell_measurement_reflns_used    20201
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      3.00
_cell_volume                     6490.2(10)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49692
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.003
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_min         3.005
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         11302
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1766P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2477
_refine_ls_wR_factor_ref         0.3150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4677
_reflns_number_total             11302
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00771a2.cif
_cod_data_source_block           Pillar_D1
_cod_depositor_comments
'Adding full bibliography for 7249218--7249222.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249219
_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   0.835
_shelx_estimated_absorpt_t_max   0.972
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Br1 Br 1.32057(4) -0.40909(7) 0.76408(5) 0.1312(5) Uani 1 1 d . . . . .
Cl1 Cl 1.20583(19) 0.3803(2) 0.41678(19) 0.2138(18) Uani 1 1 d . . . . .
Cl2 Cl 1.28478(19) 0.2130(2) 0.46601(17) 0.2123(17) Uani 1 1 d . . . . .
Cl3 Cl 1.14581(18) 0.2049(2) 0.45007(15) 0.1904(13) Uani 1 1 d . . . . .
Cl4 Cl 0.5657(2) -0.0652(4) 0.4423(2) 0.249(2) Uani 1 1 d . . . . .
Cl5A Cl 0.4631(6) 0.0353(15) 0.3495(5) 0.319(8) Uani 0.662(16) 1 d . U P A 1
Cl5B Cl 0.5075(14) -0.047(2) 0.3387(6) 0.266(9) Uani 0.338(16) 1 d . U P A 2
Cl6 Cl 0.5127(3) 0.1295(5) 0.4387(3) 0.331(4) Uani 1 1 d . . . . .
O1 O 0.7274(3) 0.6548(4) 0.3908(3) 0.1338(19) Uani 1 1 d . U . . .
O2 O 0.82431(19) 0.2805(3) 0.48399(18) 0.0846(12) Uani 1 1 d . . . . .
O3 O 0.7986(2) 0.6634(3) 0.21108(19) 0.0940(13) Uani 1 1 d . . . . .
O4 O 0.9732(2) 0.5166(3) 0.4070(2) 0.0976(14) Uani 1 1 d . . . . .
O5 O 0.7137(2) 0.3471(3) 0.0811(2) 0.1029(15) Uani 1 1 d . . . . .
O6 O 0.9685(2) 0.3547(3) 0.2251(2) 0.0940(14) Uani 1 1 d . . . . .
O7 O 0.5724(2) 0.1346(5) 0.1681(2) 0.1206(17) Uani 1 1 d . . . . .
O8 O 0.8345(2) 0.0245(3) 0.1960(2) 0.0918(13) Uani 1 1 d . . . . .
O9 O 0.5886(2) 0.3327(4) 0.3514(2) 0.1061(15) Uani 1 1 d . . . . .
O10 O 0.7294(3) -0.0294(4) 0.3613(2) 0.1126(16) Uani 1 1 d . . . . .
C1 C 0.7338(3) 0.3857(5) 0.4428(3) 0.0752(16) Uani 1 1 d . . . . .
C2 C 0.7081(4) 0.4805(6) 0.4195(3) 0.087(2) Uani 1 1 d . . . . .
H2 H 0.661346 0.491279 0.408087 0.105 Uiso 1 1 calc R U . . .
C3 C 0.7503(4) 0.5592(5) 0.4129(3) 0.0830(18) Uani 1 1 d . . . . .
C4 C 0.8179(3) 0.5453(5) 0.4294(3) 0.0783(17) Uani 1 1 d . . . . .
C5 C 0.8432(3) 0.4519(5) 0.4539(2) 0.0733(16) Uani 1 1 d . . . . .
H5 H 0.890029 0.442212 0.466493 0.088 Uiso 1 1 calc R U . . .
C6 C 0.8018(3) 0.3731(5) 0.4604(2) 0.0719(16) Uani 1 1 d . . . . .
C7 C 0.8647(3) 0.6273(4) 0.4184(3) 0.0816(18) Uani 1 1 d . . . . .
H7A H 0.845089 0.696472 0.419265 0.098 Uiso 1 1 calc R U . . .
H7B H 0.907732 0.624593 0.448207 0.098 Uiso 1 1 calc R U . . .
C62 C 0.4773(6) -0.0536(9) 0.0395(5) 0.146(4) Uani 1 1 d . . . . .
H62 H 0.461640 -0.091043 0.065954 0.175 Uiso 1 1 calc R U . . .
C61 C 0.5687(6) -0.0006(8) 0.0050(5) 0.144(4) Uani 1 1 d . . . . .
H61 H 0.614601 -0.000998 0.007089 0.172 Uiso 1 1 calc R U . . .
C60 C 0.5476(5) -0.0518(7) 0.0444(4) 0.127(3) Uani 1 1 d D U . . .
C59A C 0.6015(16) -0.102(2) 0.0929(14) 0.132(5) Uani 0.5 1 d D U P B 1
H59A H 0.646740 -0.086293 0.096040 0.158 Uiso 0.5 1 calc R U P B 1
O11A O 0.5897(7) -0.1604(11) 0.1281(7) 0.160(5) Uani 0.5 1 d . U P B 1
C63A C 0.5839(14) -0.116(3) 0.0871(16) 0.137(6) Uani 0.5 1 d . U P B 2
H63A H 0.554899 -0.141634 0.108806 0.205 Uiso 0.5 1 calc R U P B 2
H63B H 0.601333 -0.174476 0.070712 0.205 Uiso 0.5 1 calc R U P B 2
H63C H 0.620991 -0.077468 0.111851 0.205 Uiso 0.5 1 calc R U P B 2
C8 C 0.8761(3) 0.6095(4) 0.3620(3) 0.0709(16) Uani 1 1 d . . . . .
C9 C 0.8326(3) 0.6480(4) 0.3125(3) 0.0726(16) Uani 1 1 d . . . . .
H9 H 0.796179 0.689800 0.314607 0.087 Uiso 1 1 calc R U . . .
C10 C 0.8410(3) 0.6270(4) 0.2611(3) 0.0744(17) Uani 1 1 d . . . . .
C11 C 0.8949(3) 0.5677(4) 0.2568(3) 0.0685(15) Uani 1 1 d . . . . .
C12 C 0.9386(3) 0.5323(4) 0.3050(3) 0.0724(16) Uani 1 1 d . . . . .
H12 H 0.975993 0.493003 0.302861 0.087 Uiso 1 1 calc R U . . .
C13 C 0.9297(3) 0.5520(4) 0.3567(3) 0.0723(16) Uani 1 1 d . . . . .
C14 C 0.9056(3) 0.5441(4) 0.1999(3) 0.0722(16) Uani 1 1 d . . . . .
H14A H 0.887679 0.601658 0.173808 0.087 Uiso 1 1 calc R U . . .
H14B H 0.953888 0.538909 0.204339 0.087 Uiso 1 1 calc R U . . .
C15 C 0.8718(3) 0.4444(4) 0.1747(3) 0.0703(15) Uani 1 1 d . . . . .
C16 C 0.8079(3) 0.4434(4) 0.1400(3) 0.0758(16) Uani 1 1 d . . . . .
H16 H 0.783911 0.506240 0.131929 0.091 Uiso 1 1 calc R U . . .
C17 C 0.7773(3) 0.3518(5) 0.1162(3) 0.0782(17) Uani 1 1 d . . . . .
C18 C 0.8109(3) 0.2594(4) 0.1294(2) 0.0722(16) Uani 1 1 d . . . . .
C19 C 0.8739(3) 0.2593(4) 0.1653(3) 0.0761(16) Uani 1 1 d . . . . .
H19 H 0.896957 0.195773 0.174464 0.091 Uiso 1 1 calc R U . . .
C20 C 0.9053(3) 0.3509(4) 0.1890(3) 0.0711(16) Uani 1 1 d . . . . .
C21 C 0.7764(3) 0.1579(4) 0.1075(3) 0.0835(18) Uani 1 1 d . . . . .
H21A H 0.744818 0.169318 0.069914 0.100 Uiso 1 1 calc R U . . .
H21B H 0.810185 0.107542 0.103460 0.100 Uiso 1 1 calc R U . . .
C22 C 0.7393(3) 0.1136(5) 0.1458(3) 0.0757(17) Uani 1 1 d . . . . .
C23 C 0.6733(3) 0.1420(5) 0.1384(3) 0.0849(18) Uani 1 1 d . . . . .
H23 H 0.651574 0.185984 0.108166 0.102 Uiso 1 1 calc R U . . .
C24 C 0.6392(3) 0.1071(5) 0.1745(3) 0.0873(19) Uani 1 1 d . . . . .
C25 C 0.6691(3) 0.0437(5) 0.2191(3) 0.0753(17) Uani 1 1 d . . . . .
C26 C 0.7342(3) 0.0145(4) 0.2249(3) 0.0816(18) Uani 1 1 d . . . . .
H26 H 0.755406 -0.031742 0.254223 0.098 Uiso 1 1 calc R U . . .
C27 C 0.7693(3) 0.0503(4) 0.1896(3) 0.0722(16) Uani 1 1 d . . . . .
C28 C 0.6333(4) 0.0083(5) 0.2603(3) 0.099(2) Uani 1 1 d . . . . .
H28A H 0.648430 -0.061912 0.273545 0.119 Uiso 1 1 calc R U . . .
H28B H 0.584852 0.005322 0.241391 0.119 Uiso 1 1 calc R U . . .
C29 C 0.6465(3) 0.0814(5) 0.3108(3) 0.0840(18) Uani 1 1 d . . . . .
C30 C 0.6099(3) 0.1744(6) 0.3073(3) 0.0825(18) Uani 1 1 d . . . . .
H30 H 0.575748 0.189399 0.273776 0.099 Uiso 1 1 calc R U . . .
C31 C 0.6223(3) 0.2436(6) 0.3510(3) 0.0843(18) Uani 1 1 d . . . . .
C32 C 0.6726(3) 0.2219(5) 0.4003(3) 0.0782(17) Uani 1 1 d . . . . .
C33 C 0.7074(3) 0.1317(5) 0.4030(3) 0.0831(18) Uani 1 1 d . . . . .
H33 H 0.741715 0.116787 0.436441 0.100 Uiso 1 1 calc R U . . .
C34 C 0.6950(3) 0.0616(5) 0.3597(3) 0.0837(18) Uani 1 1 d . . . . .
C35 C 0.6879(3) 0.2973(5) 0.4486(3) 0.0868(19) Uani 1 1 d . . . . .
H35A H 0.708963 0.259558 0.483788 0.104 Uiso 1 1 calc R U . . .
H35B H 0.645556 0.326696 0.451703 0.104 Uiso 1 1 calc R U . . .
C36 C 0.6601(5) 0.6824(9) 0.3830(5) 0.165(3) Uani 1 1 d D U . . .
H36A H 0.642033 0.645354 0.410137 0.199 Uiso 1 1 calc R U . . .
H36B H 0.656424 0.757382 0.388714 0.199 Uiso 1 1 calc R U . . .
C37 C 0.6249(6) 0.6555(10) 0.3282(6) 0.181(4) Uani 1 1 d D U . . .
C38 C 0.5895(8) 0.6243(14) 0.2872(8) 0.257(7) Uani 1 1 d . U . . .
H38 H 0.560198 0.598605 0.253312 0.309 Uiso 1 1 calc R U . . .
C39 C 0.8935(3) 0.2672(5) 0.5087(3) 0.0829(18) Uani 1 1 d . . . . .
H39A H 0.909859 0.315029 0.540722 0.100 Uiso 1 1 calc R U . . .
H39B H 0.918019 0.281027 0.480925 0.100 Uiso 1 1 calc R U . . .
C40 C 0.9036(3) 0.1559(5) 0.5287(3) 0.0817(18) Uani 1 1 d . . . . .
H40A H 0.876620 0.142886 0.554738 0.098 Uiso 1 1 calc R U . . .
H40B H 0.887151 0.109681 0.496003 0.098 Uiso 1 1 calc R U . . .
C41 C 0.9753(3) 0.1300(5) 0.5579(3) 0.091(2) Uani 1 1 d . . . . .
H41A H 0.991743 0.175045 0.591155 0.110 Uiso 1 1 calc R U . . .
H41B H 1.002599 0.143502 0.532209 0.110 Uiso 1 1 calc R U . . .
C42 C 0.9835(3) 0.0174(5) 0.5766(3) 0.0885(19) Uani 1 1 d . . . . .
H42A H 0.957526 0.005063 0.603444 0.106 Uiso 1 1 calc R U . . .
H42B H 0.964867 -0.027177 0.543488 0.106 Uiso 1 1 calc R U . . .
C43 C 1.0557(4) -0.0129(5) 0.6040(3) 0.105(2) Uani 1 1 d . . . . .
H43A H 1.074743 0.032782 0.636486 0.126 Uiso 1 1 calc R U . . .
H43B H 1.081463 -0.002542 0.576757 0.126 Uiso 1 1 calc R U . . .
C44 C 1.0628(3) -0.1246(5) 0.6237(3) 0.092(2) Uani 1 1 d . . . . .
H44A H 1.037966 -0.134180 0.651664 0.111 Uiso 1 1 calc R U . . .
H44B H 1.042298 -0.169886 0.591327 0.111 Uiso 1 1 calc R U . . .
C45 C 1.1334(4) -0.1570(6) 0.6492(4) 0.116(3) Uani 1 1 d . . . . .
H45A H 1.157397 -0.148478 0.620546 0.139 Uiso 1 1 calc R U . . .
H45B H 1.153929 -0.109014 0.680299 0.139 Uiso 1 1 calc R U . . .
C46 C 1.1448(3) -0.2618(6) 0.6709(3) 0.108(2) Uani 1 1 d . . . . .
H46A H 1.130877 -0.311187 0.639400 0.130 Uiso 1 1 calc R U . . .
H46B H 1.117059 -0.274524 0.696456 0.130 Uiso 1 1 calc R U . . .
C47 C 1.2190(4) -0.2806(6) 0.7031(5) 0.136(3) Uani 1 1 d D . . . .
H47A H 1.246431 -0.267443 0.677450 0.164 Uiso 1 1 calc R U . . .
H47B H 1.232658 -0.230664 0.734406 0.164 Uiso 1 1 calc R U . . .
C48 C 1.2322(5) -0.3829(8) 0.7253(6) 0.175(5) Uani 1 1 d D . . . .
H48A H 1.218180 -0.432467 0.693852 0.210 Uiso 1 1 calc R U . . .
H48B H 1.204549 -0.395688 0.750776 0.210 Uiso 1 1 calc R U . . .
C49 C 0.7350(3) 0.6991(6) 0.2100(3) 0.109(2) Uani 1 1 d . . . . .
H49A H 0.714287 0.650050 0.229818 0.164 Uiso 1 1 calc R U . . .
H49B H 0.707475 0.705648 0.171040 0.164 Uiso 1 1 calc R U . . .
H49C H 0.739002 0.766411 0.228513 0.164 Uiso 1 1 calc R U . . .
C50 C 1.0279(4) 0.4566(6) 0.4046(3) 0.122(3) Uani 1 1 d . . . . .
H50A H 1.012300 0.396479 0.380605 0.183 Uiso 1 1 calc R U . . .
H50B H 1.052221 0.433586 0.442459 0.183 Uiso 1 1 calc R U . . .
H50C H 1.057554 0.497823 0.389041 0.183 Uiso 1 1 calc R U . . .
C51 C 0.6759(5) 0.4352(6) 0.0696(4) 0.151(4) Uani 1 1 d . . . . .
H51A H 0.676826 0.469882 0.104796 0.226 Uiso 1 1 calc R U . . .
H51B H 0.629893 0.417282 0.049287 0.226 Uiso 1 1 calc R U . . .
H51C H 0.694030 0.481364 0.046474 0.226 Uiso 1 1 calc R U . . .
C52 C 1.0041(3) 0.2607(5) 0.2378(4) 0.125(3) Uani 1 1 d . . . . .
H52A H 0.977301 0.210251 0.251001 0.187 Uiso 1 1 calc R U . . .
H52B H 1.046062 0.272500 0.267140 0.187 Uiso 1 1 calc R U . . .
H52C H 1.013660 0.234362 0.204009 0.187 Uiso 1 1 calc R U . . .
C53 C 0.5419(4) 0.2063(8) 0.1250(5) 0.160(4) Uani 1 1 d . . . . .
H53A H 0.570283 0.267318 0.128368 0.240 Uiso 1 1 calc R U . . .
H53B H 0.498412 0.226755 0.128869 0.240 Uiso 1 1 calc R U . . .
H53C H 0.535908 0.174234 0.088285 0.240 Uiso 1 1 calc R U . . .
C54 C 0.8651(4) -0.0534(6) 0.2337(4) 0.121(3) Uani 1 1 d . . . . .
H54A H 0.877312 -0.026263 0.272052 0.182 Uiso 1 1 calc R U . . .
H54B H 0.905217 -0.077287 0.224795 0.182 Uiso 1 1 calc R U . . .
H54C H 0.834144 -0.111170 0.230604 0.182 Uiso 1 1 calc R U . . .
C55 C 0.5346(4) 0.3534(7) 0.3027(4) 0.124(3) Uani 1 1 d . . . . .
H55A H 0.550009 0.348607 0.269232 0.186 Uiso 1 1 calc R U . . .
H55B H 0.517464 0.422899 0.305416 0.186 Uiso 1 1 calc R U . . .
H55C H 0.499046 0.302965 0.300177 0.186 Uiso 1 1 calc R U . . .
C56 C 0.7686(5) -0.0651(6) 0.4129(4) 0.133(3) Uani 1 1 d . . . . .
H56A H 0.804853 -0.016242 0.428346 0.199 Uiso 1 1 calc R U . . .
H56B H 0.787242 -0.132424 0.407931 0.199 Uiso 1 1 calc R U . . .
H56C H 0.741279 -0.071734 0.438687 0.199 Uiso 1 1 calc R U . . .
C57 C 0.5383(5) 0.0301(10) 0.3984(4) 0.151(4) Uani 1 1 d . . . . .
H57 H 0.574136 0.055977 0.382677 0.181 Uiso 1 1 calc R U . A 1
C58 C 1.2120(5) 0.2829(7) 0.4606(5) 0.155(4) Uani 1 1 d . . . . .
H58 H 1.218058 0.314645 0.498309 0.186 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C3 O1 C36 120.0(7) . . ?
C6 O2 C39 118.6(5) . . ?
C10 O3 C49 119.3(5) . . ?
C13 O4 C50 118.4(6) . . ?
C17 O5 C51 119.6(5) . . ?
C20 O6 C52 117.5(5) . . ?
C24 O7 C53 117.9(7) . . ?
C27 O8 C54 120.2(5) . . ?
C31 O9 C55 116.3(6) . . ?
C34 O10 C56 118.6(6) . . ?
C6 C1 C2 118.4(6) . . ?
C6 C1 C35 120.3(6) . . ?
C2 C1 C35 121.3(6) . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 O1 116.6(7) . . ?
C4 C3 C2 120.4(6) . . ?
O1 C3 C2 123.0(6) . . ?
C3 C4 C5 118.5(6) . . ?
C3 C4 C7 121.2(6) . . ?
C5 C4 C7 120.2(6) . . ?
C6 C5 C4 121.6(6) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
O2 C6 C1 116.1(6) . . ?
O2 C6 C5 123.6(5) . . ?
C1 C6 C5 120.2(6) . . ?
C8 C7 C4 110.0(5) . . ?
C8 C7 H7A 109.7 . . ?
C4 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C4 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C61 C62 C60 120.2(10) 3_655 . ?
C61 C62 H62 119.9 3_655 . ?
C60 C62 H62 119.9 . . ?
C60 C61 C62 120.9(11) . 3_655 ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 3_655 . ?
C61 C60 C63A 129(2) . . ?
C61 C60 C62 118.9(10) . . ?
C63A C60 C62 112.0(18) . . ?
C61 C60 C59A 116.9(19) . . ?
C62 C60 C59A 124.2(19) . . ?
O11A C59A C60 124(3) . . ?
O11A C59A H59A 117.9 . . ?
C60 C59A H59A 117.9 . . ?
C60 C63A H63A 109.5 . . ?
C60 C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C60 C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C13 C8 C9 116.8(6) . . ?
C13 C8 C7 121.4(6) . . ?
C9 C8 C7 121.8(6) . . ?
C10 C9 C8 121.7(6) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 O3 123.3(6) . . ?
C9 C10 C11 120.5(6) . . ?
O3 C10 C11 116.2(6) . . ?
C12 C11 C10 118.1(6) . . ?
C12 C11 C14 120.6(6) . . ?
C10 C11 C14 121.3(6) . . ?
C11 C12 C13 121.5(6) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C8 121.4(6) . . ?
C12 C13 O4 123.2(6) . . ?
C8 C13 O4 115.5(6) . . ?
C15 C14 C11 112.2(4) . . ?
C15 C14 H14A 109.2 . . ?
C11 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C11 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C20 118.8(5) . . ?
C16 C15 C14 121.5(5) . . ?
C20 C15 C14 119.6(6) . . ?
C15 C16 C17 121.5(6) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
O5 C17 C18 116.7(5) . . ?
O5 C17 C16 123.5(6) . . ?
C18 C17 C16 119.8(6) . . ?
C19 C18 C17 119.2(6) . . ?
C19 C18 C21 120.1(5) . . ?
C17 C18 C21 120.6(6) . . ?
C18 C19 C20 121.5(5) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
O6 C20 C15 117.2(5) . . ?
O6 C20 C19 123.7(5) . . ?
C15 C20 C19 119.1(6) . . ?
C22 C21 C18 112.4(5) . . ?
C22 C21 H21A 109.1 . . ?
C18 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C18 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 118.5(6) . . ?
C27 C22 C21 122.0(6) . . ?
C23 C22 C21 119.4(6) . . ?
C24 C23 C22 120.7(7) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 121.4(6) . . ?
C23 C24 O7 121.9(7) . . ?
C25 C24 O7 116.7(7) . . ?
C24 C25 C26 117.0(7) . . ?
C24 C25 C28 122.0(7) . . ?
C26 C25 C28 121.0(7) . . ?
C27 C26 C25 122.1(7) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C22 C27 O8 117.1(6) . . ?
C22 C27 C26 120.2(6) . . ?
O8 C27 C26 122.7(6) . . ?
C25 C28 C29 111.2(5) . . ?
C25 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C25 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C34 C29 C30 117.7(7) . . ?
C34 C29 C28 121.6(7) . . ?
C30 C29 C28 120.6(7) . . ?
C31 C30 C29 122.0(6) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
O9 C31 C30 125.5(6) . . ?
O9 C31 C32 115.4(6) . . ?
C30 C31 C32 119.1(6) . . ?
C33 C32 C31 118.1(6) . . ?
C33 C32 C35 121.7(6) . . ?
C31 C32 C35 120.2(6) . . ?
C32 C33 C34 123.2(6) . . ?
C32 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
C29 C34 O10 115.9(7) . . ?
C29 C34 C33 119.8(7) . . ?
O10 C34 C33 124.3(6) . . ?
C32 C35 C1 113.9(5) . . ?
C32 C35 H35A 108.8 . . ?
C1 C35 H35A 108.8 . . ?
C32 C35 H35B 108.8 . . ?
C1 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 O1 107.3(9) . . ?
C37 C36 H36A 110.3 . . ?
O1 C36 H36A 110.3 . . ?
C37 C36 H36B 110.3 . . ?
O1 C36 H36B 110.3 . . ?
H36A C36 H36B 108.5 . . ?
C38 C37 C36 169(2) . . ?
C37 C38 H38 180.0 . . ?
O2 C39 C40 106.6(5) . . ?
O2 C39 H39A 110.4 . . ?
C40 C39 H39A 110.4 . . ?
O2 C39 H39B 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
C41 C40 C39 113.3(5) . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 C42 111.7(6) . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C43 C42 C41 113.2(6) . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 C44 112.5(6) . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C45 C44 C43 113.4(6) . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 117.1(7) . . ?
C46 C45 H45A 108.0 . . ?
C44 C45 H45A 108.0 . . ?
C46 C45 H45B 108.0 . . ?
C44 C45 H45B 108.0 . . ?
H45A C45 H45B 107.3 . . ?
C45 C46 C47 111.7(7) . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C47 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 113.5(7) . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 Br1 115.0(7) . . ?
C47 C48 H48A 108.5 . . ?
Br1 C48 H48A 108.5 . . ?
C47 C48 H48B 108.5 . . ?
Br1 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
O3 C49 H49A 109.5 . . ?
O3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C52 H52A 109.5 . . ?
O6 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O6 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C53 H53A 109.5 . . ?
O7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 H54A 109.5 . . ?
O8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O9 C55 H55A 109.5 . . ?
O9 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O9 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O10 C56 H56A 109.5 . . ?
O10 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O10 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Cl4 C57 Cl5A 125.7(8) . . ?
Cl4 C57 Cl5B 96.1(11) . . ?
Cl4 C57 Cl6 105.8(6) . . ?
Cl5A C57 Cl6 90.3(10) . . ?
Cl5B C57 Cl6 141.4(13) . . ?
Cl4 C57 H57 110.8 . . ?
Cl5A C57 H57 110.8 . . ?
Cl6 C57 H57 110.8 . . ?
Cl1 C58 Cl3 117.1(7) . . ?
Cl1 C58 Cl2 110.5(6) . . ?
Cl3 C58 Cl2 111.3(5) . . ?
Cl1 C58 H58 105.6 . . ?
Cl3 C58 H58 105.6 . . ?
Cl2 C58 H58 105.6 . . ?
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
Br1 C48 1.858(9) . ?
Cl1 C58 1.649(9) . ?
Cl2 C58 1.747(9) . ?
Cl3 C58 1.678(10) . ?
Cl4 C57 1.641(12) . ?
Cl5A C57 1.693(14) . ?
Cl5B C57 1.75(2) . ?
Cl6 C57 1.808(13) . ?
O1 C3 1.385(8) . ?
O1 C36 1.414(10) . ?
O2 C6 1.362(7) . ?
O2 C39 1.414(7) . ?
O3 C10 1.388(7) . ?
O3 C49 1.405(7) . ?
O4 C13 1.398(7) . ?
O4 C50 1.403(8) . ?
O5 C17 1.369(7) . ?
O5 C51 1.374(8) . ?
O6 C20 1.372(7) . ?
O6 C52 1.418(7) . ?
O7 C24 1.409(8) . ?
O7 C53 1.425(10) . ?
O8 C27 1.372(7) . ?
O8 C54 1.403(8) . ?
O9 C31 1.357(8) . ?
O9 C55 1.426(8) . ?
O10 C34 1.378(8) . ?
O10 C56 1.389(9) . ?
C1 C6 1.376(8) . ?
C1 C2 1.401(8) . ?
C1 C35 1.531(9) . ?
C2 C3 1.391(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(9) . ?
C4 C5 1.392(8) . ?
C4 C7 1.525(9) . ?
C5 C6 1.380(8) . ?
C5 H5 0.9500 . ?
C7 C8 1.510(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C62 C61 1.427(14) 3_655 ?
C62 C60 1.444(13) . ?
C62 H62 0.9500 . ?
C61 C60 1.359(12) . ?
C61 H61 0.9500 . ?
C60 C63A 1.39(3) . ?
C60 C59A 1.539(10) . ?
C59A O11A 1.24(4) . ?
C59A H59A 0.9500 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C8 C13 1.387(8) . ?
C8 C9 1.397(8) . ?
C9 C10 1.369(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(8) . ?
C11 C12 1.363(8) . ?
C11 C14 1.525(8) . ?
C12 C13 1.377(8) . ?
C12 H12 0.9500 . ?
C14 C15 1.522(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.369(8) . ?
C15 C20 1.397(7) . ?
C16 C17 1.399(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(8) . ?
C18 C19 1.366(8) . ?
C18 C21 1.526(8) . ?
C19 C20 1.405(8) . ?
C19 H19 0.9500 . ?
C21 C22 1.508(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.364(8) . ?
C22 C23 1.393(9) . ?
C23 C24 1.376(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(9) . ?
C25 C26 1.384(8) . ?
C25 C28 1.507(9) . ?
C26 C27 1.381(9) . ?
C26 H26 0.9500 . ?
C28 C29 1.535(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.367(9) . ?
C29 C30 1.420(9) . ?
C30 C31 1.376(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(8) . ?
C32 C33 1.372(8) . ?
C32 C35 1.510(9) . ?
C33 C34 1.378(9) . ?
C33 H33 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.394(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.150(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.523(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.509(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.527(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.523(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.524(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.495(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.459(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.552(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.434(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C58 H58 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
C6 C1 C2 C3 1.7(9) . . . . ?
C35 C1 C2 C3 -178.1(6) . . . . ?
C36 O1 C3 C4 -167.7(7) . . . . ?
C36 O1 C3 C2 11.1(11) . . . . ?
C1 C2 C3 C4 -0.3(10) . . . . ?
C1 C2 C3 O1 -179.2(6) . . . . ?
O1 C3 C4 C5 177.5(6) . . . . ?
C2 C3 C4 C5 -1.4(9) . . . . ?
O1 C3 C4 C7 -5.9(9) . . . . ?
C2 C3 C4 C7 175.2(6) . . . . ?
C3 C4 C5 C6 1.8(9) . . . . ?
C7 C4 C5 C6 -174.8(5) . . . . ?
C39 O2 C6 C1 -172.8(5) . . . . ?
C39 O2 C6 C5 6.9(9) . . . . ?
C2 C1 C6 O2 178.4(5) . . . . ?
C35 C1 C6 O2 -1.8(8) . . . . ?
C2 C1 C6 C5 -1.3(9) . . . . ?
C35 C1 C6 C5 178.5(5) . . . . ?
C4 C5 C6 O2 179.9(5) . . . . ?
C4 C5 C6 C1 -0.4(9) . . . . ?
C3 C4 C7 C8 -89.4(7) . . . . ?
C5 C4 C7 C8 87.1(7) . . . . ?
C62 C61 C60 C63A 173(2) 3_655 . . . ?
C62 C61 C60 C62 2.2(17) 3_655 . . . ?
C62 C61 C60 C59A -175.9(18) 3_655 . . . ?
C61 C62 C60 C61 -2.2(17) 3_655 . . . ?
C61 C62 C60 C63A -175(2) 3_655 . . . ?
C61 C62 C60 C59A 175.8(19) 3_655 . . . ?
C61 C60 C59A O11A -171(3) . . . . ?
C62 C60 C59A O11A 11(5) . . . . ?
C4 C7 C8 C13 -93.2(7) . . . . ?
C4 C7 C8 C9 85.4(7) . . . . ?
C13 C8 C9 C10 2.2(9) . . . . ?
C7 C8 C9 C10 -176.4(5) . . . . ?
C8 C9 C10 O3 179.6(5) . . . . ?
C8 C9 C10 C11 -1.4(9) . . . . ?
C49 O3 C10 C9 -17.9(8) . . . . ?
C49 O3 C10 C11 163.1(5) . . . . ?
C9 C10 C11 C12 -0.4(8) . . . . ?
O3 C10 C11 C12 178.7(5) . . . . ?
C9 C10 C11 C14 -179.5(5) . . . . ?
O3 C10 C11 C14 -0.5(8) . . . . ?
C10 C11 C12 C13 1.3(8) . . . . ?
C14 C11 C12 C13 -179.5(5) . . . . ?
C11 C12 C13 C8 -0.4(9) . . . . ?
C11 C12 C13 O4 179.7(5) . . . . ?
C9 C8 C13 C12 -1.3(8) . . . . ?
C7 C8 C13 C12 177.3(5) . . . . ?
C9 C8 C13 O4 178.6(5) . . . . ?
C7 C8 C13 O4 -2.8(8) . . . . ?
C50 O4 C13 C12 -1.1(9) . . . . ?
C50 O4 C13 C8 179.0(6) . . . . ?
C12 C11 C14 C15 89.9(7) . . . . ?
C10 C11 C14 C15 -91.0(6) . . . . ?
C11 C14 C15 C16 90.9(7) . . . . ?
C11 C14 C15 C20 -86.4(6) . . . . ?
C20 C15 C16 C17 -3.7(9) . . . . ?
C14 C15 C16 C17 179.0(5) . . . . ?
C51 O5 C17 C18 175.3(7) . . . . ?
C51 O5 C17 C16 -2.6(11) . . . . ?
C15 C16 C17 O5 -179.7(6) . . . . ?
C15 C16 C17 C18 2.4(9) . . . . ?
O5 C17 C18 C19 -178.4(6) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
O5 C17 C18 C21 -2.7(9) . . . . ?
C16 C17 C18 C21 175.3(6) . . . . ?
C17 C18 C19 C20 -0.1(9) . . . . ?
C21 C18 C19 C20 -175.9(6) . . . . ?
C52 O6 C20 C15 -177.1(6) . . . . ?
C52 O6 C20 C19 1.5(9) . . . . ?
C16 C15 C20 O6 -178.3(5) . . . . ?
C14 C15 C20 O6 -1.0(8) . . . . ?
C16 C15 C20 C19 3.1(9) . . . . ?
C14 C15 C20 C19 -179.6(5) . . . . ?
C18 C19 C20 O6 -179.7(6) . . . . ?
C18 C19 C20 C15 -1.2(9) . . . . ?
C19 C18 C21 C22 88.1(7) . . . . ?
C17 C18 C21 C22 -87.6(7) . . . . ?
C18 C21 C22 C27 -87.8(7) . . . . ?
C18 C21 C22 C23 88.7(7) . . . . ?
C27 C22 C23 C24 0.0(9) . . . . ?
C21 C22 C23 C24 -176.6(5) . . . . ?
C22 C23 C24 C25 0.3(9) . . . . ?
C22 C23 C24 O7 180.0(5) . . . . ?
C53 O7 C24 C23 -4.4(10) . . . . ?
C53 O7 C24 C25 175.3(7) . . . . ?
C23 C24 C25 C26 -1.7(9) . . . . ?
O7 C24 C25 C26 178.6(5) . . . . ?
C23 C24 C25 C28 177.5(6) . . . . ?
O7 C24 C25 C28 -2.2(9) . . . . ?
C24 C25 C26 C27 2.8(9) . . . . ?
C28 C25 C26 C27 -176.4(5) . . . . ?
C23 C22 C27 O8 -179.4(5) . . . . ?
C21 C22 C27 O8 -2.9(8) . . . . ?
C23 C22 C27 C26 1.0(9) . . . . ?
C21 C22 C27 C26 177.6(5) . . . . ?
C54 O8 C27 C22 -169.1(6) . . . . ?
C54 O8 C27 C26 10.4(9) . . . . ?
C25 C26 C27 C22 -2.6(9) . . . . ?
C25 C26 C27 O8 177.9(5) . . . . ?
C24 C25 C28 C29 -92.2(7) . . . . ?
C26 C25 C28 C29 86.9(8) . . . . ?
C25 C28 C29 C34 -96.1(8) . . . . ?
C25 C28 C29 C30 81.6(8) . . . . ?
C34 C29 C30 C31 0.4(9) . . . . ?
C28 C29 C30 C31 -177.4(6) . . . . ?
C55 O9 C31 C30 2.3(10) . . . . ?
C55 O9 C31 C32 -176.5(6) . . . . ?
C29 C30 C31 O9 -178.5(6) . . . . ?
C29 C30 C31 C32 0.2(9) . . . . ?
O9 C31 C32 C33 178.5(5) . . . . ?
C30 C31 C32 C33 -0.3(9) . . . . ?
O9 C31 C32 C35 -2.1(9) . . . . ?
C30 C31 C32 C35 179.1(6) . . . . ?
C31 C32 C33 C34 -0.2(9) . . . . ?
C35 C32 C33 C34 -179.6(6) . . . . ?
C30 C29 C34 O10 -179.9(5) . . . . ?
C28 C29 C34 O10 -2.2(9) . . . . ?
C30 C29 C34 C33 -0.9(9) . . . . ?
C28 C29 C34 C33 176.8(6) . . . . ?
C56 O10 C34 C29 -166.1(6) . . . . ?
C56 O10 C34 C33 15.0(10) . . . . ?
C32 C33 C34 C29 0.8(10) . . . . ?
C32 C33 C34 O10 179.7(6) . . . . ?
C33 C32 C35 C1 96.7(7) . . . . ?
C31 C32 C35 C1 -82.7(7) . . . . ?
C6 C1 C35 C32 -85.3(7) . . . . ?
C2 C1 C35 C32 94.5(7) . . . . ?
C3 O1 C36 C37 -92.8(11) . . . . ?
O1 C36 C37 C38 125(8) . . . . ?
C6 O2 C39 C40 -177.3(5) . . . . ?
O2 C39 C40 C41 -178.2(5) . . . . ?
C39 C40 C41 C42 -179.2(6) . . . . ?
C40 C41 C42 C43 177.4(6) . . . . ?
C41 C42 C43 C44 178.5(6) . . . . ?
C42 C43 C44 C45 178.3(7) . . . . ?
C43 C44 C45 C46 178.0(7) . . . . ?
C44 C45 C46 C47 -172.4(7) . . . . ?
C45 C46 C47 C48 179.9(9) . . . . ?
C46 C47 C48 Br1 179.9(7) . . . . ?
