#------------------------------------------------------------------------------
#$Date: 2019-11-23 18:56:04 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234534 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/63/4036316.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_4036316
loop_
_publ_author_name
'Reinhard, Dennis'
'Rominger, Frank'
'Mastalerz, Michael'
_publ_section_title
;
 Synthesis of Triphenylene-Based Triptycenes via Suzuki-Miyaura
 Cross-Coupling and Subsequent Scholl Reaction.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9342
_journal_page_last               9348
_journal_paper_doi               10.1021/acs.joc.5b01520
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C76 H64 Cl24 O12'
_chemical_formula_weight         2020.07
_chemical_name_common            '4e in manuscript'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.287(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.898(2)
_cell_length_b                   25.162(3)
_cell_length_c                   20.571(3)
_cell_measurement_reflns_used    3297
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.77
_cell_measurement_theta_min      2.22
_cell_volume                     8845.7(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19111
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        21.987
_diffrn_reflns_theta_max         21.987
_diffrn_reflns_theta_min         1.037
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.8031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       needle
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         5562
_refine_ls_number_restraints     643
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0843
_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)+(0.1068P)²+61.9598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3229
_reflns_number_total             5562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo5b01520_si_002.cif
_cod_data_source_block           der10
_cod_original_cell_volume        8846(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4036316
_shelx_shelxl_version_number     2014/7
_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   0.877
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.6763(4) 0.5517(3) 0.2966(3) 0.0212(15) Uani 1 1 d . U . . .
H1 H 0.6759 0.5915 0.2967 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6170(4) 0.5279(2) 0.2349(3) 0.0187(14) Uani 1 1 d . U . . .
C12 C 0.5660(4) 0.5552(3) 0.1821(3) 0.0206(15) Uani 1 1 d . U . . .
H12 H 0.5670 0.5930 0.1821 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5122(4) 0.5281(2) 0.1276(3) 0.0209(15) Uani 1 1 d . U . . .
C14 C 0.4576(4) 0.5569(3) 0.0714(3) 0.0251(16) Uani 1 1 d . U . . .
C15 C 0.4567(4) 0.6127(3) 0.0702(3) 0.0267(16) Uani 1 1 d . U . . .
H15 H 0.4915 0.6313 0.1071 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4081(4) 0.6412(3) 0.0185(4) 0.0277(16) Uani 1 1 d . U . . .
C17 C 0.3569(4) 0.6134(3) -0.0361(4) 0.0283(16) Uani 1 1 d . U . . .
C18 C 0.3557(4) 0.5593(3) -0.0359(3) 0.0272(17) Uani 1 1 d . U . . .
H18 H 0.3198 0.5412 -0.0727 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4063(4) 0.5292(3) 0.0174(3) 0.0233(15) Uani 1 1 d . U . . .
O16 O 0.4059(3) 0.69546(18) 0.0128(3) 0.0414(14) Uani 1 1 d . U . . .
C161 C 0.4566(5) 0.7247(3) 0.0683(4) 0.050(2) Uani 1 1 d . U . . .
H16A H 0.4500 0.7629 0.0588 0.075 Uiso 1 1 calc R U . . .
H16B H 0.4433 0.7167 0.1102 0.075 Uiso 1 1 calc R U . . .
H16C H 0.5110 0.7146 0.0741 0.075 Uiso 1 1 calc R U . . .
O17 O 0.3105(3) 0.64500(19) -0.0867(2) 0.0373(13) Uani 1 1 d . U . . .
C171 C 0.2516(5) 0.6203(3) -0.1390(4) 0.053(2) Uani 1 1 d . U . . .
H17A H 0.2233 0.6472 -0.1714 0.080 Uiso 1 1 calc R U . . .
H17B H 0.2754 0.5945 -0.1626 0.080 Uiso 1 1 calc R U . . .
H17C H 0.2152 0.6019 -0.1193 0.080 Uiso 1 1 calc R U . . .
C21 C 0.6576(4) 0.5275(2) 0.3584(3) 0.0207(15) Uani 1 1 d . U . . .
C22 C 0.6410(4) 0.5552(3) 0.4097(3) 0.0219(16) Uani 1 1 d . U . . .
H22 H 0.6411 0.5929 0.4089 0.026 Uiso 1 1 calc R U . . .
C23 C 0.6237(4) 0.5281(2) 0.4640(3) 0.0198(15) Uani 1 1 d . U . . .
C24 C 0.6071(4) 0.5569(3) 0.5199(3) 0.0243(16) Uani 1 1 d . U . . .
C25 C 0.6068(4) 0.6130(3) 0.5215(4) 0.0297(17) Uani 1 1 d . U . . .
H25 H 0.6185 0.6319 0.4858 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5905(4) 0.6410(3) 0.5724(4) 0.0305(17) Uani 1 1 d . U . . .
C27 C 0.5738(4) 0.6133(3) 0.6256(4) 0.0289(17) Uani 1 1 d . U . . .
C28 C 0.5736(4) 0.5588(3) 0.6253(3) 0.0274(17) Uani 1 1 d . U . . .
H28 H 0.5616 0.5405 0.6614 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5905(4) 0.5289(3) 0.5731(3) 0.0237(16) Uani 1 1 d . U . . .
O26 O 0.5876(3) 0.69485(18) 0.5761(3) 0.0456(15) Uani 1 1 d . U . . .
C261 C 0.6072(6) 0.7241(3) 0.5243(4) 0.060(3) Uani 1 1 d . U . . .
H26A H 0.6030 0.7622 0.5322 0.091 Uiso 1 1 calc R U . . .
H26B H 0.6609 0.7156 0.5251 0.091 Uiso 1 1 calc R U . . .
H26C H 0.5712 0.7146 0.4798 0.091 Uiso 1 1 calc R U . . .
O27 O 0.5583(3) 0.64451(18) 0.6747(3) 0.0400(14) Uani 1 1 d . U . . .
C271 C 0.5421(6) 0.6182(3) 0.7306(4) 0.053(2) Uani 1 1 d . U . . .
H27A H 0.5321 0.6447 0.7619 0.080 Uiso 1 1 calc R U . . .
H27B H 0.4960 0.5954 0.7136 0.080 Uiso 1 1 calc R U . . .
H27C H 0.5872 0.5964 0.7547 0.080 Uiso 1 1 calc R U . . .
C31 C 0.7550(4) 0.5282(2) 0.2961(3) 0.0178(14) Uani 1 1 d . U . . .
C32 C 0.8201(4) 0.5550(3) 0.2940(3) 0.0226(16) Uani 1 1 d . U . . .
H32 H 0.8194 0.5927 0.2936 0.027 Uiso 1 1 calc R U . . .
C33 C 0.8886(4) 0.5281(2) 0.2925(3) 0.0207(15) Uani 1 1 d . U . . .
C34 C 0.9583(4) 0.5570(3) 0.2887(3) 0.0252(16) Uani 1 1 d . U . . .
C35 C 0.9604(4) 0.6127(3) 0.2872(4) 0.041(2) Uani 1 1 d . U . . .
H35 H 0.9150 0.6318 0.2884 0.049 Uiso 1 1 calc R U . . .
C36 C 1.0245(4) 0.6406(3) 0.2842(5) 0.042(2) Uani 1 1 d . U . . .
C37 C 1.0920(4) 0.6124(3) 0.2828(4) 0.0373(19) Uani 1 1 d . U . . .
C38 C 1.0915(4) 0.5584(3) 0.2835(4) 0.0302(18) Uani 1 1 d . U . . .
H38 H 1.1373 0.5398 0.2821 0.036 Uiso 1 1 calc R U . . .
C39 C 1.0257(4) 0.5288(3) 0.2862(3) 0.0260(16) Uani 1 1 d . U . . .
O36 O 1.0304(3) 0.6946(2) 0.2835(4) 0.080(2) Uani 1 1 d . U . . .
C361 C 0.9647(6) 0.7241(3) 0.2898(8) 0.129(6) Uani 1 1 d . U . . .
H36A H 0.9754 0.7622 0.2886 0.193 Uiso 1 1 calc R U . . .
H36B H 0.9184 0.7150 0.2520 0.193 Uiso 1 1 calc R U . . .
H36C H 0.9553 0.7152 0.3330 0.193 Uiso 1 1 calc R U . . .
O37 O 1.1545(3) 0.64367(18) 0.2807(3) 0.0482(16) Uani 1 1 d . U . . .
C371 C 1.2255(5) 0.6172(3) 0.2824(5) 0.061(3) Uani 1 1 d . U . . .
H37A H 1.2653 0.6435 0.2807 0.091 Uiso 1 1 calc R U . . .
H37B H 1.2440 0.5965 0.3246 0.091 Uiso 1 1 calc R U . . .
H37C H 1.2162 0.5933 0.2432 0.091 Uiso 1 1 calc R U . . .
C41 C 1.1750(4) 0.7674(3) 0.2966(3) 0.043(2) Uani 1 1 d D U . . .
H41 H 1.1575 0.7295 0.2922 0.052 Uiso 1 1 calc R U . . .
Cl1 Cl 1.1462(2) 0.79730(11) 0.36191(16) 0.1005(12) Uani 1 1 d D U . . .
Cl2 Cl 1.13230(19) 0.79979(10) 0.21970(14) 0.0897(10) Uani 1 1 d D U . . .
Cl3 Cl 1.27550(15) 0.76918(16) 0.31487(17) 0.1123(12) Uani 1 1 d D U . . .
C42 C 0.3031(4) 0.7865(3) -0.0812(4) 0.057(2) Uani 1 1 d D U . . .
H42 H 0.3196 0.7488 -0.0699 0.069 Uiso 1 1 calc R U . . .
Cl4 Cl 0.28881(17) 0.81630(10) -0.00902(13) 0.0755(8) Uani 1 1 d D U . . .
Cl5 Cl 0.21571(17) 0.78655(13) -0.14784(15) 0.0972(10) Uani 1 1 d D U . . .
Cl6 Cl 0.37681(17) 0.81903(11) -0.10536(16) 0.0863(9) Uani 1 1 d D U . . .
C43 C 0.5903(14) 0.8848(9) 0.5024(19) 0.307(16) Uani 0.439(7) 1 d D U P A 1
H43 H 0.5985 0.8715 0.5499 0.368 Uiso 0.439(7) 1 calc R U P A 1
Cl7 Cl 0.5744(15) 0.9537(7) 0.5039(17) 0.426(16) Uani 0.439(7) 1 d D U P A 1
Cl8 Cl 0.6787(11) 0.8747(8) 0.4834(12) 0.290(12) Uani 0.439(7) 1 d D U P A 1
Cl9 Cl 0.5278(8) 0.8393(5) 0.4478(7) 0.234(8) Uani 0.439(7) 1 d D U P A 1
C43B C 0.6293(13) 0.9158(7) 0.4637(8) 0.187(8) Uani 0.561(7) 1 d D U P A 2
H43B H 0.5742 0.9174 0.4332 0.224 Uiso 0.561(7) 1 calc R U P A 2
Cl7B Cl 0.6297(7) 0.9043(6) 0.5496(3) 0.234(6) Uani 0.561(7) 1 d D U P A 2
Cl8B Cl 0.6753(8) 0.8558(6) 0.4478(5) 0.218(7) Uani 0.561(7) 1 d D U P A 2
Cl9B Cl 0.6840(4) 0.9746(6) 0.4498(4) 0.244(7) Uani 0.561(7) 1 d D U P A 2
C44 C 0.5534(10) 1.0167(7) -0.0760(15) 0.189(10) Uani 0.5 1 d D U P B -1
H44 H 0.5733 1.0107 -0.0257 0.227 Uiso 0.5 1 calc R U P B -1
Cl10 Cl 0.5440(7) 1.0840(5) -0.0821(7) 0.212(5) Uani 0.5 1 d D U P B -1
Cl11 Cl 0.4667(6) 0.9805(6) -0.0994(4) 0.212(8) Uani 0.5 1 d D U P B -1
Cl12 Cl 0.6252(5) 0.9911(10) -0.1040(5) 0.157(6) Uani 0.5 1 d D U P B -1
C45 C 0.2880(7) 0.5000 0.1242(5) 0.064(3) Uani 1 2 d DS TU P . .
H45 H 0.3388 0.5000 0.1131 0.076 Uiso 1 2 calc R U P . .
Cl13 Cl 0.2382(2) 0.44297(12) 0.09054(17) 0.1157(13) Uani 1 1 d D U . . .
Cl14 Cl 0.3095(2) 0.5000 0.2133(2) 0.0847(12) Uani 1 2 d DS TU 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'
O O 0.0106 0.0060 '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
C11 C1 C31 105.0(5) . .
C11 C1 C21 105.4(5) . .
C31 C1 C21 106.2(5) . .
C11 C1 H1 113.2 . .
C31 C1 H1 113.2 . .
C21 C1 H1 113.2 . .
C12 C11 C11 119.9(4) . 6_565
C12 C11 C1 126.8(6) . .
C11 C11 C1 113.3(3) 6_565 .
C11 C12 C13 121.3(6) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C13 C13 C12 118.8(4) 6_565 .
C13 C13 C14 119.6(4) 6_565 .
C12 C13 C14 121.6(6) . .
C19 C14 C15 118.9(6) . .
C19 C14 C13 120.5(6) . .
C15 C14 C13 120.6(6) . .
C16 C15 C14 122.9(7) . .
C16 C15 H15 118.6 . .
C14 C15 H15 118.6 . .
C15 C16 O16 126.0(6) . .
C15 C16 C17 118.3(7) . .
O16 C16 C17 115.6(6) . .
C18 C17 O17 125.0(7) . .
C18 C17 C16 120.1(7) . .
O17 C17 C16 114.9(6) . .
C17 C18 C19 122.0(7) . .
C17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
C14 C19 C18 117.8(6) . .
C14 C19 C19 119.9(4) . 6_565
C18 C19 C19 122.4(4) . 6_565
C16 O16 C161 116.6(6) . .
O16 C161 H16A 109.5 . .
O16 C161 H16B 109.5 . .
H16A C161 H16B 109.5 . .
O16 C161 H16C 109.5 . .
H16A C161 H16C 109.5 . .
H16B C161 H16C 109.5 . .
C17 O17 C171 118.0(6) . .
O17 C171 H17A 109.5 . .
O17 C171 H17B 109.5 . .
H17A C171 H17B 109.5 . .
O17 C171 H17C 109.5 . .
H17A C171 H17C 109.5 . .
H17B C171 H17C 109.5 . .
C22 C21 C21 120.6(4) . 6_565
C22 C21 C1 125.9(6) . .
C21 C21 C1 113.5(3) 6_565 .
C21 C22 C23 120.7(6) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C23 C23 C22 118.7(4) 6_565 .
C23 C23 C24 119.7(4) 6_565 .
C22 C23 C24 121.5(6) . .
C29 C24 C25 118.7(6) . .
C29 C24 C23 120.1(6) . .
C25 C24 C23 121.2(6) . .
C26 C25 C24 122.6(7) . .
C26 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
O26 C26 C25 125.5(6) . .
O26 C26 C27 115.5(6) . .
C25 C26 C27 119.0(6) . .
C28 C27 O27 125.1(6) . .
C28 C27 C26 119.6(6) . .
O27 C27 C26 115.2(6) . .
C27 C28 C29 122.2(6) . .
C27 C28 H28 118.9 . .
C29 C28 H28 118.9 . .
C24 C29 C28 117.8(6) . .
C24 C29 C29 120.1(4) . 6_565
C28 C29 C29 122.1(4) . 6_565
C26 O26 C261 116.8(5) . .
O26 C261 H26A 109.5 . .
O26 C261 H26B 109.5 . .
H26A C261 H26B 109.5 . .
O26 C261 H26C 109.5 . .
H26A C261 H26C 109.5 . .
H26B C261 H26C 109.5 . .
C27 O27 C271 117.4(5) . .
O27 C271 H27A 109.5 . .
O27 C271 H27B 109.5 . .
H27A C271 H27B 109.5 . .
O27 C271 H27C 109.5 . .
H27A C271 H27C 109.5 . .
H27B C271 H27C 109.5 . .
C32 C31 C31 119.8(4) . 6_565
C32 C31 C1 127.4(6) . .
C31 C31 C1 112.8(3) 6_565 .
C31 C32 C33 121.6(6) . .
C31 C32 H32 119.2 . .
C33 C32 H32 119.2 . .
C32 C33 C33 118.6(4) . 6_565
C32 C33 C34 121.6(6) . .
C33 C33 C34 119.7(4) 6_565 .
C35 C34 C39 118.1(6) . .
C35 C34 C33 121.7(6) . .
C39 C34 C33 120.2(6) . .
C36 C35 C34 123.0(7) . .
C36 C35 H35 118.5 . .
C34 C35 H35 118.5 . .
C35 C36 O36 125.7(7) . .
C35 C36 C37 118.8(6) . .
O36 C36 C37 115.5(6) . .
C38 C37 O37 125.4(7) . .
C38 C37 C36 119.6(7) . .
O37 C37 C36 115.1(6) . .
C37 C38 C39 122.4(7) . .
C37 C38 H38 118.8 . .
C39 C38 H38 118.8 . .
C38 C39 C34 118.1(6) . .
C38 C39 C39 121.8(4) . 6_565
C34 C39 C39 120.1(4) . 6_565
C36 O36 C361 116.6(6) . .
O36 C361 H36A 109.5 . .
O36 C361 H36B 109.5 . .
H36A C361 H36B 109.5 . .
O36 C361 H36C 109.5 . .
H36A C361 H36C 109.5 . .
H36B C361 H36C 109.5 . .
C37 O37 C371 117.3(6) . .
O37 C371 H37A 109.5 . .
O37 C371 H37B 109.5 . .
H37A C371 H37B 109.5 . .
O37 C371 H37C 109.5 . .
H37A C371 H37C 109.5 . .
H37B C371 H37C 109.5 . .
Cl3 C41 Cl2 109.5(4) . .
Cl3 C41 Cl1 110.4(4) . .
Cl2 C41 Cl1 110.3(4) . .
Cl3 C41 H41 108.9 . .
Cl2 C41 H41 108.9 . .
Cl1 C41 H41 108.9 . .
Cl6 C42 Cl5 110.6(4) . .
Cl6 C42 Cl4 110.7(4) . .
Cl5 C42 Cl4 110.0(4) . .
Cl6 C42 H42 108.5 . .
Cl5 C42 H42 108.5 . .
Cl4 C42 H42 108.5 . .
Cl9 C43 Cl8 102.0(14) . .
Cl9 C43 Cl7 125(2) . .
Cl8 C43 Cl7 107.9(16) . .
Cl9 C43 H43 106.8 . .
Cl8 C43 H43 106.8 . .
Cl7 C43 H43 106.8 . .
C43 Cl7 Cl7 170.3(10) . 6_575
Cl7B C43B Cl8B 100.2(9) . .
Cl7B C43B Cl9B 115.9(12) . .
Cl8B C43B Cl9B 110.6(12) . .
Cl7B C43B H43B 109.9 . .
Cl8B C43B H43B 109.9 . .
Cl9B C43B H43B 109.9 . .
Cl9B Cl9B C43B 143.4(6) 6_575 .
Cl12 C44 Cl10 115.0(14) . .
Cl12 C44 Cl11 114.4(11) . .
Cl10 C44 Cl11 116.1(13) . .
Cl12 C44 H44 102.9 . .
Cl10 C44 H44 102.9 . .
Cl11 C44 H44 102.9 . .
Cl13 C45 Cl13 112.8(7) 6_565 .
Cl13 C45 Cl14 110.2(4) 6_565 .
Cl13 C45 Cl14 110.2(4) . .
Cl13 C45 H45 107.8 6_565 .
Cl13 C45 H45 107.8 . .
Cl14 C45 H45 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C11 1.515(9) .
C1 C31 1.531(9) .
C1 C21 1.535(9) .
C1 H1 1.0000 .
C11 C12 1.377(9) .
C11 C11 1.406(12) 6_565
C12 C13 1.417(9) .
C12 H12 0.9500 .
C13 C13 1.416(13) 6_565
C13 C14 1.463(9) .
C14 C19 1.399(9) .
C14 C15 1.404(9) .
C15 C16 1.362(9) .
C15 H15 0.9500 .
C16 O16 1.369(8) .
C16 C17 1.407(10) .
C17 C18 1.362(9) .
C17 O17 1.375(8) .
C18 C19 1.417(9) .
C18 H18 0.9500 .
C19 C19 1.467(13) 6_565
O16 C161 1.433(9) .
C161 H16A 0.9800 .
C161 H16B 0.9800 .
C161 H16C 0.9800 .
O17 C171 1.407(9) .
C171 H17A 0.9800 .
C171 H17B 0.9800 .
C171 H17C 0.9800 .
C21 C22 1.369(9) .
C21 C21 1.382(13) 6_565
C22 C23 1.419(9) .
C22 H22 0.9500 .
C23 C23 1.413(12) 6_565
C23 C24 1.464(9) .
C24 C29 1.405(9) .
C24 C25 1.411(9) .
C25 C26 1.363(9) .
C25 H25 0.9500 .
C26 O26 1.358(8) .
C26 C27 1.405(10) .
C27 C28 1.370(9) .
C27 O27 1.370(8) .
C28 C29 1.418(9) .
C28 H28 0.9500 .
C29 C29 1.454(13) 6_565
O26 C261 1.422(9) .
C261 H26A 0.9800 .
C261 H26B 0.9800 .
C261 H26C 0.9800 .
O27 C271 1.430(9) .
C271 H27A 0.9800 .
C271 H27B 0.9800 .
C271 H27C 0.9800 .
C31 C32 1.358(9) .
C31 C31 1.418(12) 6_565
C32 C33 1.408(9) .
C32 H32 0.9500 .
C33 C33 1.416(12) 6_565
C33 C34 1.465(9) .
C34 C35 1.403(9) .
C34 C39 1.413(9) .
C35 C36 1.362(10) .
C35 H35 0.9500 .
C36 O36 1.365(8) .
C36 C37 1.409(10) .
C37 C38 1.361(9) .
C37 O37 1.378(8) .
C38 C39 1.407(9) .
C38 H38 0.9500 .
C39 C39 1.452(13) 6_565
O36 C361 1.428(10) .
C361 H36A 0.9800 .
C361 H36B 0.9800 .
C361 H36C 0.9800 .
O37 C371 1.426(9) .
C371 H37A 0.9800 .
C371 H37B 0.9800 .
C371 H37C 0.9800 .
C41 Cl3 1.725(7) .
C41 Cl2 1.741(7) .
C41 Cl1 1.746(7) .
C41 H41 1.0000 .
C42 Cl6 1.745(8) .
C42 Cl5 1.747(8) .
C42 Cl4 1.749(7) .
C42 H42 1.0000 .
C43 Cl9 1.754(15) .
C43 Cl8 1.757(15) .
C43 Cl7 1.759(15) .
C43 H43 1.0000 .
Cl7 Cl7 2.33(4) 6_575
C43B Cl7B 1.787(13) .
C43B Cl8B 1.797(14) .
C43B Cl9B 1.843(14) .
C43B H43B 1.0000 .
Cl9B Cl9B 1.28(3) 6_575
C44 Cl12 1.684(13) .
C44 Cl10 1.702(14) .
C44 Cl11 1.738(13) .
C44 H44 1.0000 .
C45 Cl13 1.722(7) 6_565
C45 Cl13 1.722(7) .
C45 Cl14 1.758(10) .
C45 H45 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_4
C31 C1 C11 C12 -123.6(6) . .
C21 C1 C11 C12 124.5(7) . .
C31 C1 C11 C11 56.5(5) . 6_565
C21 C1 C11 C11 -55.4(5) . 6_565
C11 C11 C12 C13 0.9(7) 6_565 .
C1 C11 C12 C13 -178.9(6) . .
C11 C12 C13 C13 -0.9(7) . 6_565
C11 C12 C13 C14 179.7(6) . .
C13 C13 C14 C19 -0.8(7) 6_565 .
C12 C13 C14 C19 178.5(6) . .
C13 C13 C14 C15 -179.8(5) 6_565 .
C12 C13 C14 C15 -0.4(10) . .
C19 C14 C15 C16 -0.3(10) . .
C13 C14 C15 C16 178.7(6) . .
C14 C15 C16 O16 -177.6(7) . .
C14 C15 C16 C17 -0.2(10) . .
C15 C16 C17 C18 1.1(10) . .
O16 C16 C17 C18 178.8(6) . .
C15 C16 C17 O17 -179.1(6) . .
O16 C16 C17 O17 -1.4(9) . .
O17 C17 C18 C19 178.7(6) . .
C16 C17 C18 C19 -1.5(11) . .
C15 C14 C19 C18 -0.1(9) . .
C13 C14 C19 C18 -179.1(6) . .
C15 C14 C19 C19 179.8(4) . 6_565
C13 C14 C19 C19 0.8(7) . 6_565
C17 C18 C19 C14 1.0(10) . .
C17 C18 C19 C19 -178.9(5) . 6_565
C15 C16 O16 C161 -3.6(10) . .
C17 C16 O16 C161 178.9(6) . .
C18 C17 O17 C171 7.1(10) . .
C16 C17 O17 C171 -172.8(7) . .
C11 C1 C21 C22 -123.6(7) . .
C31 C1 C21 C22 125.3(7) . .
C11 C1 C21 C21 55.5(5) . 6_565
C31 C1 C21 C21 -55.5(5) . 6_565
C21 C21 C22 C23 0.2(7) 6_565 .
C1 C21 C22 C23 179.2(6) . .
C21 C22 C23 C23 -0.2(7) . 6_565
C21 C22 C23 C24 178.9(6) . .
C23 C23 C24 C29 -0.6(7) 6_565 .
C22 C23 C24 C29 -179.7(6) . .
C23 C23 C24 C25 179.9(5) 6_565 .
C22 C23 C24 C25 0.8(10) . .
C29 C24 C25 C26 -0.5(11) . .
C23 C24 C25 C26 179.0(6) . .
C24 C25 C26 O26 -178.4(7) . .
C24 C25 C26 C27 0.4(11) . .
O26 C26 C27 C28 178.5(7) . .
C25 C26 C27 C28 -0.4(11) . .
O26 C26 C27 O27 -1.3(10) . .
C25 C26 C27 O27 179.8(6) . .
O27 C27 C28 C29 -179.7(6) . .
C26 C27 C28 C29 0.6(11) . .
C25 C24 C29 C28 0.6(10) . .
C23 C24 C29 C28 -178.9(6) . .
C25 C24 C29 C29 -179.9(5) . 6_565
C23 C24 C29 C29 0.6(8) . 6_565
C27 C28 C29 C24 -0.7(10) . .
C27 C28 C29 C29 179.8(5) . 6_565
C25 C26 O26 C261 -3.5(11) . .
C27 C26 O26 C261 177.7(7) . .
C28 C27 O27 C271 1.3(11) . .
C26 C27 O27 C271 -179.0(7) . .
C11 C1 C31 C32 122.1(7) . .
C21 C1 C31 C32 -126.6(7) . .
C11 C1 C31 C31 -56.2(5) . 6_565
C21 C1 C31 C31 55.1(5) . 6_565
C31 C31 C32 C33 -0.6(8) 6_565 .
C1 C31 C32 C33 -178.8(6) . .
C31 C32 C33 C33 0.6(7) . 6_565
C31 C32 C33 C34 178.6(6) . .
C32 C33 C34 C35 0.8(10) . .
C33 C33 C34 C35 178.7(5) 6_565 .
C32 C33 C34 C39 -178.9(6) . .
C33 C33 C34 C39 -1.0(8) 6_565 .
C39 C34 C35 C36 -0.8(12) . .
C33 C34 C35 C36 179.5(7) . .
C34 C35 C36 O36 -179.2(8) . .
C34 C35 C36 C37 -0.2(13) . .
C35 C36 C37 C38 0.8(12) . .
O36 C36 C37 C38 179.9(8) . .
C35 C36 C37 O37 -179.1(7) . .
O36 C36 C37 O37 0.0(11) . .
O37 C37 C38 C39 179.5(7) . .
C36 C37 C38 C39 -0.5(12) . .
C37 C38 C39 C34 -0.5(11) . .
C37 C38 C39 C39 179.3(6) . 6_565
C35 C34 C39 C38 1.1(10) . .
C33 C34 C39 C38 -179.1(6) . .
C35 C34 C39 C39 -178.7(5) . 6_565
C33 C34 C39 C39 1.0(8) . 6_565
C35 C36 O36 C361 3.3(15) . .
C37 C36 O36 C361 -175.7(10) . .
C38 C37 O37 C371 -2.9(12) . .
C36 C37 O37 C371 177.1(7) . .
Cl7B C43B Cl9B Cl9B -69.4(18) . 6_575
Cl8B C43B Cl9B Cl9B 177.5(5) . 6_575
