#------------------------------------------------------------------------------
#$Date: 2020-04-16 03:54:44 +0300 (Thu, 16 Apr 2020) $
#$Revision: 250816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/82/4038264.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_4038264
loop_
_publ_author_name
'Yang, Xiao'
'Zhang, Di'
'Liao, Yinhui'
'Zhao, Dahui'
_publ_section_title
;
 Toward an Air-Stable Triradical with Strong Spin Coupling: Synthesis of
 Substituted Truxene-5,10,15-triyl.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b03077
_journal_year                    2020
_chemical_formula_sum            'C60 H34 Cl15 O'
_chemical_formula_weight         1302.62
_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-2014/7
_cell_angle_alpha                86.9330(10)
_cell_angle_beta                 83.3160(10)
_cell_angle_gamma                88.2460(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3314(2)
_cell_length_b                   13.6344(2)
_cell_length_c                   17.2600(2)
_cell_measurement_reflns_used    19771
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.5960
_cell_measurement_theta_min      1.8680
_cell_volume                     2877.22(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39848
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.864
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       block
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         13155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0383
_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)+(0.0570P)²+1.4253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10933
_reflns_number_total             13155
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b03077_si_003.cif
_cod_data_source_block           3
_cod_database_code               4038264
_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.
;
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
Cl1 Cl 0.22505(4) 0.85083(5) 0.40320(4) 0.04666(14) Uani 1 1 d . . . . .
Cl2 Cl 0.47574(6) 0.92463(5) 0.62614(3) 0.05358(17) Uani 1 1 d . . . . .
Cl3 Cl 0.41180(5) 0.95920(4) 0.20233(4) 0.04872(15) Uani 1 1 d . . . . .
Cl4 Cl 0.09483(5) 0.74614(8) 0.11163(4) 0.0814(3) Uani 1 1 d . . . . .
Cl5 Cl 0.34298(5) 0.59234(4) 0.32582(4) 0.04600(14) Uani 1 1 d . . . . .
Cl6 Cl 1.02549(4) 0.66096(4) 0.51260(3) 0.03638(12) Uani 1 1 d . . . . .
Cl7 Cl 1.11813(4) 0.42314(4) 0.27474(3) 0.04282(13) Uani 1 1 d . . . . .
Cl8 Cl 0.68637(5) 0.62359(5) 0.56517(3) 0.05032(15) Uani 1 1 d . . . . .
Cl9 Cl 0.83142(7) 0.91749(6) 0.71870(4) 0.0653(2) Uani 1 1 d . . . . .
Cl10 Cl 0.92081(5) 0.91213(4) 0.40764(3) 0.04320(13) Uani 1 1 d . . . . .
Cl11 Cl 0.52113(5) 0.35461(4) 0.19491(4) 0.04770(15) Uani 1 1 d . . . . .
Cl12 Cl 0.35467(5) 0.63876(4) 0.01322(4) 0.04807(15) Uani 1 1 d . . . . .
Cl13 Cl 0.61321(5) 0.47337(4) 0.41670(3) 0.04508(14) Uani 1 1 d . . . . .
Cl14 Cl 0.88157(5) 0.16195(4) 0.35707(4) 0.05265(16) Uani 1 1 d . . . . .
Cl15 Cl 0.81322(5) 0.42409(4) 0.12478(3) 0.04065(13) Uani 1 1 d . . . . .
O53 O 0.75960(15) 0.93887(12) -0.03671(8) 0.0457(4) Uani 1 1 d . . . . .
C1 C 0.57115(14) 0.75596(12) 0.29057(10) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.62936(14) 0.77159(13) 0.35817(10) 0.0232(3) Uani 1 1 d . . . . .
C3 C 0.73468(14) 0.73040(12) 0.36247(10) 0.0219(3) Uani 1 1 d . . . . .
C4 C 0.78557(14) 0.67688(13) 0.29064(10) 0.0217(3) Uani 1 1 d . . . . .
C5 C 0.69874(13) 0.62628(13) 0.25628(9) 0.0211(3) Uani 1 1 d . . . . .
C6 C 0.63093(13) 0.70666(12) 0.21978(9) 0.0202(3) Uani 1 1 d . . . . .
C7 C 0.54955(15) 0.81686(13) 0.41638(10) 0.0265(4) Uani 1 1 d . . . . .
C8 C 0.44713(15) 0.81928(13) 0.38623(10) 0.0271(4) Uani 1 1 d . . . . .
C9 C 0.35509(16) 0.85285(15) 0.43240(12) 0.0335(4) Uani 1 1 d . . . . .
C10 C 0.36363(18) 0.88656(16) 0.50659(12) 0.0389(5) Uani 1 1 d . . . . .
H10 H 0.3021 0.9096 0.5374 0.047 Uiso 1 1 calc R U . . .
C11 C 0.46437(19) 0.88502(16) 0.53306(11) 0.0372(5) Uani 1 1 d . . . . .
C12 C 0.55903(17) 0.85194(14) 0.48910(11) 0.0319(4) Uani 1 1 d . . . . .
H12 H 0.6266 0.8534 0.5080 0.038 Uiso 1 1 calc R U . . .
C13 C 0.46284(14) 0.78267(13) 0.30734(10) 0.0240(4) Uani 1 1 d . . . . .
C14 C 0.37241(14) 0.77405(14) 0.25910(10) 0.0276(4) Uani 1 1 d . . . . .
C15 C 0.34058(15) 0.85124(16) 0.20924(12) 0.0334(4) Uani 1 1 d . . . . .
C16 C 0.25500(16) 0.8450(2) 0.16446(13) 0.0454(6) Uani 1 1 d . . . . .
H16 H 0.2355 0.8976 0.1319 0.054 Uiso 1 1 calc R U . . .
C17 C 0.20003(17) 0.7584(2) 0.16978(13) 0.0510(7) Uani 1 1 d . . . . .
C18 C 0.22601(18) 0.6800(2) 0.21829(14) 0.0481(6) Uani 1 1 d . . . . .
H18 H 0.1874 0.6221 0.2210 0.058 Uiso 1 1 calc R U . . .
C19 C 0.31123(16) 0.68926(16) 0.26307(12) 0.0349(4) Uani 1 1 d . . . . .
C20 C 0.88150(14) 0.62184(13) 0.31874(10) 0.0234(3) Uani 1 1 d . . . . .
C21 C 0.89707(14) 0.65438(13) 0.39274(10) 0.0237(3) Uani 1 1 d . . . . .
C22 C 0.99043(15) 0.61864(14) 0.42603(11) 0.0269(4) Uani 1 1 d . . . . .
C23 C 1.05839(15) 0.54789(15) 0.38946(11) 0.0301(4) Uani 1 1 d . . . . .
H23 H 1.1185 0.5226 0.4125 0.036 Uiso 1 1 calc R U . . .
C24 C 1.03612(15) 0.51514(14) 0.31835(12) 0.0295(4) Uani 1 1 d . . . . .
C25 C 0.94962(14) 0.55382(14) 0.28029(11) 0.0269(4) Uani 1 1 d . . . . .
H25 H 0.9384 0.5345 0.2310 0.032 Uiso 1 1 calc R U . . .
C26 C 0.80761(14) 0.72097(13) 0.41883(10) 0.0235(3) Uani 1 1 d . . . . .
C27 C 0.80468(15) 0.77115(14) 0.49293(10) 0.0254(4) Uani 1 1 d . . . . .
C28 C 0.75655(17) 0.73145(15) 0.56431(11) 0.0325(4) Uani 1 1 d . . . . .
C29 C 0.76093(19) 0.77682(18) 0.63410(12) 0.0400(5) Uani 1 1 d . . . . .
H29 H 0.7264 0.7500 0.6809 0.048 Uiso 1 1 calc R U . . .
C30 C 0.81771(19) 0.86240(17) 0.63223(12) 0.0403(5) Uani 1 1 d . . . . .
C31 C 0.86577(18) 0.90606(16) 0.56329(12) 0.0379(5) Uani 1 1 d . . . . .
H31 H 0.9021 0.9649 0.5628 0.046 Uiso 1 1 calc R U . . .
C32 C 0.85819(16) 0.85941(14) 0.49478(11) 0.0295(4) Uani 1 1 d . . . . .
C33 C 0.56133(14) 0.64743(13) 0.17337(10) 0.0232(3) Uani 1 1 d . . . . .
C34 C 0.57747(14) 0.54673(13) 0.19409(10) 0.0252(4) Uani 1 1 d . . . . .
C35 C 0.51557(17) 0.47802(14) 0.16385(12) 0.0330(4) Uani 1 1 d . . . . .
C36 C 0.44608(18) 0.50719(16) 0.10867(13) 0.0385(5) Uani 1 1 d . . . . .
H36 H 0.4049 0.4612 0.0879 0.046 Uiso 1 1 calc R U . . .
C37 C 0.43892(17) 0.60520(15) 0.08495(12) 0.0336(4) Uani 1 1 d . . . . .
C38 C 0.49462(15) 0.67741(14) 0.11699(11) 0.0267(4) Uani 1 1 d . . . . .
H38 H 0.4873 0.7433 0.1011 0.032 Uiso 1 1 calc R U . . .
C39 C 0.66675(14) 0.53589(13) 0.24468(10) 0.0229(3) Uani 1 1 d . . . . .
C40 C 0.71697(14) 0.44218(13) 0.27261(11) 0.0243(4) Uani 1 1 d . . . . .
C41 C 0.69978(15) 0.40758(14) 0.35065(11) 0.0276(4) Uani 1 1 d . . . . .
C42 C 0.74915(16) 0.32145(15) 0.37771(12) 0.0328(4) Uani 1 1 d . . . . .
H42 H 0.7368 0.2999 0.4299 0.039 Uiso 1 1 calc R U . . .
C43 C 0.81701(16) 0.26891(14) 0.32485(13) 0.0333(4) Uani 1 1 d . . . . .
C44 C 0.83653(16) 0.29884(14) 0.24699(12) 0.0324(4) Uani 1 1 d . . . . .
H44 H 0.8821 0.2622 0.2121 0.039 Uiso 1 1 calc R U . . .
C45 C 0.78614(15) 0.38500(14) 0.22255(11) 0.0273(4) Uani 1 1 d . . . . .
C46 C 0.82135(15) 0.75612(14) 0.22404(10) 0.0262(4) Uani 1 1 d . . . . .
H46A H 0.8860 0.7332 0.1919 0.031 Uiso 1 1 calc R U . . .
H46B H 0.8380 0.8169 0.2463 0.031 Uiso 1 1 calc R U . . .
C47 C 0.72315(14) 0.77337(13) 0.17306(10) 0.0221(3) Uani 1 1 d . . . . .
C48 C 0.75657(14) 0.73028(14) 0.09580(10) 0.0250(4) Uani 1 1 d . . . . .
H48 H 0.7697 0.6628 0.0955 0.030 Uiso 1 1 calc R U . . .
C49 C 0.76907(14) 0.78117(14) 0.02708(10) 0.0263(4) Uani 1 1 d . . . . .
C50 C 0.74881(16) 0.88979(15) 0.02536(11) 0.0294(4) Uani 1 1 d . . . . .
C51 C 0.71344(15) 0.93761(13) 0.10070(10) 0.0261(4) Uani 1 1 d . . . . .
C52 C 0.69649(14) 0.88053(13) 0.16655(10) 0.0239(3) Uani 1 1 d . . . . .
H52 H 0.6658 0.9101 0.2115 0.029 Uiso 1 1 calc R U . . .
C54 C 0.80196(17) 0.73142(16) -0.05025(11) 0.0336(4) Uani 1 1 d . . . . .
C55 C 0.8193(2) 0.61992(18) -0.03628(13) 0.0504(6) Uani 1 1 d . . . . .
H55A H 0.8791 0.6076 -0.0059 0.076 Uiso 1 1 calc R U . . .
H55B H 0.8353 0.5901 -0.0856 0.076 Uiso 1 1 calc R U . . .
H55C H 0.7541 0.5925 -0.0087 0.076 Uiso 1 1 calc R U . . .
C56 C 0.90942(19) 0.7727(2) -0.09167(13) 0.0499(6) Uani 1 1 d . . . . .
H56A H 0.9007 0.8423 -0.1016 0.075 Uiso 1 1 calc R U . . .
H56B H 0.9279 0.7416 -0.1402 0.075 Uiso 1 1 calc R U . . .
H56C H 0.9667 0.7600 -0.0590 0.075 Uiso 1 1 calc R U . . .
C57 C 0.7101(2) 0.7478(2) -0.10285(13) 0.0462(6) Uani 1 1 d . . . . .
H57A H 0.6429 0.7241 -0.0756 0.069 Uiso 1 1 calc R U . . .
H57B H 0.7280 0.7129 -0.1497 0.069 Uiso 1 1 calc R U . . .
H57C H 0.7020 0.8167 -0.1162 0.069 Uiso 1 1 calc R U . . .
C58 C 0.69960(18) 1.05009(14) 0.09905(12) 0.0346(4) Uani 1 1 d . . . . .
C59 C 0.6691(2) 1.08696(15) 0.18120(13) 0.0434(5) Uani 1 1 d . . . . .
H59A H 0.5993 1.0620 0.2025 0.065 Uiso 1 1 calc R U . . .
H59B H 0.6654 1.1575 0.1785 0.065 Uiso 1 1 calc R U . . .
H59C H 0.7234 1.0645 0.2141 0.065 Uiso 1 1 calc R U . . .
C60 C 0.6086(2) 1.08427(17) 0.04811(14) 0.0450(5) Uani 1 1 d . . . . .
H60A H 0.6289 1.0657 -0.0046 0.067 Uiso 1 1 calc R U . . .
H60B H 0.5992 1.1544 0.0488 0.067 Uiso 1 1 calc R U . . .
H60C H 0.5413 1.0539 0.0686 0.067 Uiso 1 1 calc R U . . .
C61 C 0.8091(2) 1.09706(18) 0.06694(15) 0.0506(6) Uani 1 1 d . . . . .
H61A H 0.8642 1.0756 0.0994 0.076 Uiso 1 1 calc R U . . .
H61B H 0.8009 1.1673 0.0668 0.076 Uiso 1 1 calc R U . . .
H61C H 0.8302 1.0775 0.0146 0.076 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'
Cl Cl 0.1484 0.1585 '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'
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
C13 C1 C2 109.54(15) . . ?
C13 C1 C6 130.56(16) . . ?
C2 C1 C6 119.60(14) . . ?
C3 C2 C1 120.35(15) . . ?
C3 C2 C7 132.36(17) . . ?
C1 C2 C7 106.30(15) . . ?
C26 C3 C2 136.06(16) . . ?
C26 C3 C4 107.89(15) . . ?
C2 C3 C4 115.98(15) . . ?
C5 C4 C20 121.83(15) . . ?
C5 C4 C3 109.41(14) . . ?
C20 C4 C3 103.70(14) . . ?
C5 C4 C46 101.36(13) . . ?
C20 C4 C46 111.93(14) . . ?
C3 C4 C46 108.17(14) . . ?
C39 C5 C4 140.68(16) . . ?
C39 C5 C6 113.23(15) . . ?
C4 C5 C6 105.98(14) . . ?
C5 C6 C33 101.31(14) . . ?
C5 C6 C1 103.14(13) . . ?
C33 C6 C1 116.18(14) . . ?
C5 C6 C47 101.62(13) . . ?
C33 C6 C47 118.28(13) . . ?
C1 C6 C47 112.89(13) . . ?
C12 C7 C8 120.77(17) . . ?
C12 C7 C2 132.15(18) . . ?
C8 C7 C2 107.07(16) . . ?
C9 C8 C7 118.97(18) . . ?
C9 C8 C13 132.33(18) . . ?
C7 C8 C13 108.70(15) . . ?
C8 C9 C10 120.6(2) . . ?
C8 C9 Cl1 122.27(16) . . ?
C10 C9 Cl1 117.14(15) . . ?
C11 C10 C9 118.77(18) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 122.88(19) . . ?
C10 C11 Cl2 119.23(16) . . ?
C12 C11 Cl2 117.89(18) . . ?
C7 C12 C11 118.0(2) . . ?
C7 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C1 C13 C8 108.17(16) . . ?
C1 C13 C14 128.71(16) . . ?
C8 C13 C14 123.06(16) . . ?
C19 C14 C15 116.18(18) . . ?
C19 C14 C13 121.52(17) . . ?
C15 C14 C13 122.26(18) . . ?
C16 C15 C14 123.0(2) . . ?
C16 C15 Cl3 118.29(17) . . ?
C14 C15 Cl3 118.67(16) . . ?
C17 C16 C15 117.7(2) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C18 C17 C16 122.4(2) . . ?
C18 C17 Cl4 118.6(2) . . ?
C16 C17 Cl4 118.99(19) . . ?
C17 C18 C19 118.4(2) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C18 C19 C14 122.3(2) . . ?
C18 C19 Cl5 118.94(17) . . ?
C14 C19 Cl5 118.77(15) . . ?
C25 C20 C21 123.14(17) . . ?
C25 C20 C4 128.20(16) . . ?
C21 C20 C4 108.59(15) . . ?
C22 C21 C20 117.47(16) . . ?
C22 C21 C26 133.29(17) . . ?
C20 C21 C26 109.24(15) . . ?
C23 C22 C21 120.26(17) . . ?
C23 C22 Cl6 117.69(14) . . ?
C21 C22 Cl6 122.06(15) . . ?
C24 C23 C22 119.61(17) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 122.15(17) . . ?
C23 C24 Cl7 119.43(15) . . ?
C25 C24 Cl7 118.42(15) . . ?
C20 C25 C24 117.10(17) . . ?
C20 C25 H25 121.5 . . ?
C24 C25 H25 121.5 . . ?
C3 C26 C21 109.41(15) . . ?
C3 C26 C27 128.94(16) . . ?
C21 C26 C27 121.59(16) . . ?
C28 C27 C32 116.48(17) . . ?
C28 C27 C26 123.25(17) . . ?
C32 C27 C26 120.13(16) . . ?
C27 C28 C29 122.31(19) . . ?
C27 C28 Cl8 118.44(15) . . ?
C29 C28 Cl8 119.23(16) . . ?
C30 C29 C28 118.33(19) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C29 C30 C31 122.05(19) . . ?
C29 C30 Cl9 119.69(18) . . ?
C31 C30 Cl9 118.26(18) . . ?
C30 C31 C32 117.9(2) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 H31 121.1 . . ?
C31 C32 C27 122.90(18) . . ?
C31 C32 Cl10 118.44(16) . . ?
C27 C32 Cl10 118.64(14) . . ?
C38 C33 C34 121.20(16) . . ?
C38 C33 C6 130.50(16) . . ?
C34 C33 C6 108.24(15) . . ?
C35 C34 C33 119.00(16) . . ?
C35 C34 C39 131.82(17) . . ?
C33 C34 C39 109.12(15) . . ?
C36 C35 C34 120.16(18) . . ?
C36 C35 Cl11 118.63(15) . . ?
C34 C35 Cl11 121.20(15) . . ?
C37 C36 C35 119.21(18) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 122.58(18) . . ?
C36 C37 Cl12 118.06(15) . . ?
C38 C37 Cl12 119.35(15) . . ?
C33 C38 C37 117.44(17) . . ?
C33 C38 H38 121.3 . . ?
C37 C38 H38 121.3 . . ?
C5 C39 C34 107.26(15) . . ?
C5 C39 C40 126.15(16) . . ?
C34 C39 C40 126.45(15) . . ?
C45 C40 C41 116.32(16) . . ?
C45 C40 C39 121.61(16) . . ?
C41 C40 C39 122.05(16) . . ?
C42 C41 C40 122.38(18) . . ?
C42 C41 Cl13 118.27(15) . . ?
C40 C41 Cl13 119.35(14) . . ?
C43 C42 C41 118.06(18) . . ?
C43 C42 H42 121.0 . . ?
C41 C42 H42 121.0 . . ?
C44 C43 C42 122.27(18) . . ?
C44 C43 Cl14 118.53(16) . . ?
C42 C43 Cl14 119.20(16) . . ?
C43 C44 C45 117.83(18) . . ?
C43 C44 H44 121.1 . . ?
C45 C44 H44 121.1 . . ?
C44 C45 C40 123.14(18) . . ?
C44 C45 Cl15 117.78(15) . . ?
C40 C45 Cl15 119.07(14) . . ?
C4 C46 C47 107.49(13) . . ?
C4 C46 H46A 110.2 . . ?
C47 C46 H46A 110.2 . . ?
C4 C46 H46B 110.2 . . ?
C47 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
C52 C47 C48 113.14(14) . . ?
C52 C47 C46 108.90(14) . . ?
C48 C47 C46 107.66(14) . . ?
C52 C47 C6 115.84(14) . . ?
C48 C47 C6 108.24(14) . . ?
C46 C47 C6 102.24(13) . . ?
C49 C48 C47 125.15(17) . . ?
C49 C48 H48 117.4 . . ?
C47 C48 H48 117.4 . . ?
C48 C49 C50 118.89(16) . . ?
C48 C49 C54 122.18(17) . . ?
C50 C49 C54 118.93(16) . . ?
O53 C50 C49 120.65(17) . . ?
O53 C50 C51 120.60(18) . . ?
C49 C50 C51 118.74(15) . . ?
C52 C51 C50 118.63(17) . . ?
C52 C51 C58 123.00(17) . . ?
C50 C51 C58 118.36(15) . . ?
C51 C52 C47 124.96(16) . . ?
C51 C52 H52 117.5 . . ?
C47 C52 H52 117.5 . . ?
C57 C54 C49 109.22(17) . . ?
C57 C54 C55 107.84(19) . . ?
C49 C54 C55 111.09(16) . . ?
C57 C54 C56 110.27(18) . . ?
C49 C54 C56 110.71(17) . . ?
C55 C54 C56 107.66(19) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C51 111.51(16) . . ?
C59 C58 C61 106.68(18) . . ?
C51 C58 C61 109.40(18) . . ?
C59 C58 C60 108.36(19) . . ?
C51 C58 C60 110.24(17) . . ?
C61 C58 C60 110.60(18) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C9 1.737(2) . ?
Cl2 C11 1.744(2) . ?
Cl3 C15 1.729(2) . ?
Cl4 C17 1.747(2) . ?
Cl5 C19 1.728(2) . ?
Cl6 C22 1.7351(19) . ?
Cl7 C24 1.7347(19) . ?
Cl8 C28 1.728(2) . ?
Cl9 C30 1.734(2) . ?
Cl10 C32 1.739(2) . ?
Cl11 C35 1.740(2) . ?
Cl12 C37 1.741(2) . ?
Cl13 C41 1.7352(19) . ?
Cl14 C43 1.736(2) . ?
Cl15 C45 1.7398(19) . ?
O53 C50 1.228(2) . ?
C1 C13 1.375(2) . ?
C1 C2 1.467(2) . ?
C1 C6 1.528(2) . ?
C2 C3 1.407(2) . ?
C2 C7 1.469(2) . ?
C3 C26 1.398(2) . ?
C3 C4 1.533(2) . ?
C4 C5 1.487(2) . ?
C4 C20 1.496(2) . ?
C4 C46 1.569(2) . ?
C5 C39 1.338(2) . ?
C5 C6 1.513(2) . ?
C6 C33 1.517(2) . ?
C6 C47 1.594(2) . ?
C7 C12 1.385(3) . ?
C7 C8 1.420(3) . ?
C8 C9 1.389(3) . ?
C8 C13 1.465(3) . ?
C9 C10 1.400(3) . ?
C10 C11 1.372(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.478(3) . ?
C14 C19 1.394(3) . ?
C14 C15 1.400(3) . ?
C15 C16 1.386(3) . ?
C16 C17 1.373(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(4) . ?
C18 C19 1.388(3) . ?
C18 H18 0.9300 . ?
C20 C25 1.376(3) . ?
C20 C21 1.410(2) . ?
C21 C22 1.408(3) . ?
C21 C26 1.453(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.479(2) . ?
C27 C28 1.393(3) . ?
C27 C32 1.394(3) . ?
C28 C29 1.391(3) . ?
C29 C30 1.376(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(3) . ?
C31 C32 1.386(3) . ?
C31 H31 0.9300 . ?
C33 C38 1.383(2) . ?
C33 C34 1.414(2) . ?
C34 C35 1.386(3) . ?
C34 C39 1.482(2) . ?
C35 C36 1.389(3) . ?
C36 C37 1.380(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.391(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.484(2) . ?
C40 C45 1.394(3) . ?
C40 C41 1.398(3) . ?
C41 C42 1.390(3) . ?
C42 C43 1.379(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.379(3) . ?
C44 C45 1.381(3) . ?
C44 H44 0.9300 . ?
C46 C47 1.583(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C52 1.489(2) . ?
C47 C48 1.495(2) . ?
C48 C49 1.337(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.494(3) . ?
C49 C54 1.536(2) . ?
C50 C51 1.499(3) . ?
C51 C52 1.342(2) . ?
C51 C58 1.537(3) . ?
C52 H52 0.9300 . ?
C54 C57 1.536(3) . ?
C54 C55 1.539(3) . ?
C54 C56 1.538(3) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.531(3) . ?
C58 C61 1.543(3) . ?
C58 C60 1.550(3) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
