#------------------------------------------------------------------------------
#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/60/7126092.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_7126092
loop_
_publ_author_name
'Zhang, Chi'
'Jiao, Tianyu'
'Tong, Lu'
'Wang, Hongye'
'Pan, Yuanjiang'
'Li, Hao'
_publ_section_title
;
 High yielding self-assembly favored by preorganization.
;
_journal_issue                   27
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3903
_journal_page_last               3906
_journal_paper_doi               10.1039/d0cc00898b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '2(C H Cl3), C60 H51 N3'
_chemical_formula_sum            'C62 H53 Cl6 N3'
_chemical_formula_weight         1052.77
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-03 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                106.247(6)
_cell_angle_beta                 109.671(8)
_cell_angle_gamma                101.252(7)
_cell_formula_units_Z            2
_cell_length_a                   13.119(3)
_cell_length_b                   15.227(2)
_cell_length_c                   15.449(4)
_cell_measurement_reflns_used    632
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      48.90
_cell_measurement_theta_min      7.57
_cell_volume                     2643.3(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      169.95
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.1384
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29216
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.956
_diffrn_reflns_theta_min         2.776
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1061 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.8066.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         9977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0927P)²+0.4225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.2282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4719
_reflns_number_total             9977
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00898b2.cif
_cod_data_source_block           190925zc_2_0m
_cod_depositor_comments
'Adding full bibliography for 7126091--7126093.cif.'
_cod_original_cell_volume        2643.3(9)
_cod_database_code               7126092
_shelx_shelxl_version_number     2016/6
_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_max   0.958
_shelx_estimated_absorpt_t_min   0.811
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1S(H1S), C2S(H2S)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C36(H36A,H36B), C53(H53A,H53B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C10(H10), C11(H11), C14(H14), C17(H17),
 C18(H18), C21(H21), C24(H24), C26(H26), C28(H28), C30(H30), C32(H32), C33(H33),
  C37(H37), C39(H39), C40(H40), C43(H43), C47(H47), C48(H48), C50(H50),
 C52(H52), C55(H55), C56(H56), C59(H59)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C35(H35A,H35B,H35C), C44(H44A,H44B,
 H44C), C51(H51A,H51B,H51C), C60(H60A,H60B,H60C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 1.76689(13) 0.97067(13) 1.38293(12) 0.0717(5) Uani 1 1 d . . . . .
Cl2 Cl 1.70666(14) 0.82750(15) 1.46218(12) 0.0802(5) Uani 1 1 d . . . . .
Cl3 Cl 1.90910(16) 0.85330(15) 1.42436(14) 0.0864(6) Uani 1 1 d . . . . .
C1S C 1.8181(5) 0.9094(5) 1.4592(4) 0.0621(17) Uani 1 1 d . . . . .
H1S H 1.863796 0.958442 1.528069 0.075 Uiso 1 1 calc R . . . .
Cl4 Cl 2.11074(14) 0.73792(13) 1.87872(12) 0.0724(5) Uani 1 1 d . . . . .
Cl5 Cl 1.92688(16) 0.72659(18) 1.94191(15) 0.1016(7) Uani 1 1 d . . . . .
Cl6 Cl 2.16074(16) 0.79956(15) 2.08710(13) 0.0895(6) Uani 1 1 d . . . . .
C2S C 2.0642(6) 0.7342(9) 1.9702(6) 0.132(4) Uani 1 1 d . . . . .
H2S H 2.061188 0.667324 1.967636 0.159 Uiso 1 1 calc R . . . .
N1 N 1.6049(4) 1.1024(3) 1.4972(3) 0.0458(11) Uani 1 1 d . . . . .
N2 N 1.8772(3) 0.5552(3) 1.4017(3) 0.0401(10) Uani 1 1 d . . . . .
N3 N 1.4480(3) 0.5765(3) 1.5686(3) 0.0434(11) Uani 1 1 d . . . . .
C1 C 1.9083(4) 1.0033(3) 1.7263(3) 0.0330(11) Uani 1 1 d . . . . .
C2 C 1.9818(4) 0.9559(4) 1.7034(3) 0.0358(11) Uani 1 1 d . . . . .
H2 H 2.038968 0.987006 1.687277 0.043 Uiso 1 1 calc R . . . .
C3 C 1.9727(4) 0.8633(4) 1.7038(3) 0.0335(11) Uani 1 1 d . . . . .
C4 C 1.8914(4) 0.8197(4) 1.7307(3) 0.0324(11) Uani 1 1 d . . . . .
H4 H 1.884625 0.756465 1.730752 0.039 Uiso 1 1 calc R . . . .
C5 C 1.8197(4) 0.8667(3) 1.7575(3) 0.0320(11) Uani 1 1 d . . . . .
C6 C 1.8275(4) 0.9581(3) 1.7532(3) 0.0323(11) Uani 1 1 d . . . . .
H6 H 1.776937 0.989937 1.768890 0.039 Uiso 1 1 calc R . . . .
C7 C 1.9077(4) 1.0965(3) 1.7115(3) 0.0336(11) Uani 1 1 d . . . . .
C8 C 1.8053(4) 1.0986(3) 1.6461(3) 0.0338(11) Uani 1 1 d . . . . .
H8 H 1.739480 1.043097 1.616632 0.041 Uiso 1 1 calc R . . . .
C9 C 1.7965(4) 1.1796(4) 1.6227(4) 0.0369(12) Uani 1 1 d . . . . .
C10 C 1.8948(4) 1.2612(4) 1.6692(4) 0.0457(13) Uani 1 1 d . . . . .
H10 H 1.892116 1.317437 1.654483 0.055 Uiso 1 1 calc R . . . .
C11 C 1.9949(4) 1.2601(4) 1.7359(4) 0.0452(13) Uani 1 1 d . . . . .
H11 H 2.059599 1.316798 1.767855 0.054 Uiso 1 1 calc R . . . .
C12 C 2.0047(4) 1.1790(4) 1.7582(4) 0.0387(12) Uani 1 1 d . . . . .
C13 C 2.1168(4) 1.1825(4) 1.8294(4) 0.0515(14) Uani 1 1 d . . . . .
H13A H 2.103815 1.140585 1.865191 0.077 Uiso 1 1 calc GR . . . .
H13B H 2.158963 1.248973 1.876776 0.077 Uiso 1 1 calc GR . . . .
H13C H 2.161187 1.160266 1.793073 0.077 Uiso 1 1 calc GR . . . .
C14 C 1.6923(4) 1.1790(4) 1.5482(4) 0.0431(13) Uani 1 1 d . . . . .
H14 H 1.688831 1.236834 1.537063 0.052 Uiso 1 1 calc R . . . .
C15 C 1.5069(4) 1.1067(4) 1.4198(4) 0.0524(15) Uani 1 1 d . . . . .
H15A H 1.522188 1.172618 1.418728 0.063 Uiso 1 1 calc R . . . .
H15B H 1.438591 1.091894 1.433744 0.063 Uiso 1 1 calc R . . . .
C16 C 1.4851(4) 1.0351(4) 1.3208(4) 0.0428(13) Uani 1 1 d . . . . .
C17 C 1.4743(4) 1.0613(4) 1.2400(4) 0.0457(14) Uani 1 1 d . . . . .
H17 H 1.478408 1.125971 1.246408 0.055 Uiso 1 1 calc R . . . .
C18 C 1.4577(4) 0.9959(4) 1.1510(5) 0.0506(15) Uani 1 1 d . . . . .
H18 H 1.449683 1.016240 1.096978 0.061 Uiso 1 1 calc R . . . .
C19 C 1.4522(4) 0.8991(4) 1.1371(4) 0.0439(13) Uani 1 1 d . . . . .
C20 C 1.4641(4) 0.8725(4) 1.2194(4) 0.0382(12) Uani 1 1 d . . . . .
C21 C 1.4779(4) 0.9391(4) 1.3086(4) 0.0400(12) Uani 1 1 d . . . . .
H21 H 1.482566 0.919045 1.362366 0.048 Uiso 1 1 calc R . . . .
C22 C 1.4346(5) 0.8311(5) 1.0392(4) 0.0562(15) Uani 1 1 d . . . . .
H22A H 1.507414 0.822033 1.042110 0.084 Uiso 1 1 calc GR . . . .
H22B H 1.405394 0.857633 0.988384 0.084 Uiso 1 1 calc GR . . . .
H22C H 1.379281 0.768835 1.022437 0.084 Uiso 1 1 calc GR . . . .
C23 C 1.4621(4) 0.7726(3) 1.2157(3) 0.0342(11) Uani 1 1 d . . . . .
C24 C 1.3861(4) 0.7205(4) 1.2420(3) 0.0367(12) Uani 1 1 d . . . . .
H24 H 1.330156 0.745939 1.255706 0.044 Uiso 1 1 calc R . . . .
C25 C 1.3899(4) 0.6322(4) 1.2489(3) 0.0351(11) Uani 1 1 d . . . . .
C26 C 1.4697(4) 0.5945(3) 1.2249(3) 0.0327(11) Uani 1 1 d . . . . .
H26 H 1.472524 0.533687 1.228361 0.039 Uiso 1 1 calc R . . . .
C27 C 1.5448(4) 0.6430(3) 1.1962(3) 0.0305(10) Uani 1 1 d . . . . .
C28 C 1.5404(4) 0.7321(3) 1.1921(3) 0.0332(11) Uani 1 1 d . . . . .
H28 H 1.592016 0.766264 1.172822 0.040 Uiso 1 1 calc R . . . .
C29 C 1.6312(4) 0.5986(3) 1.1746(4) 0.0328(11) Uani 1 1 d . . . . .
C30 C 1.6924(4) 0.5645(3) 1.2431(4) 0.0335(11) Uani 1 1 d . . . . .
H30 H 1.683859 0.576279 1.303544 0.040 Uiso 1 1 calc R . . . .
C31 C 1.7648(4) 0.5143(3) 1.2265(4) 0.0366(11) Uani 1 1 d . . . . .
C32 C 1.7762(4) 0.4978(4) 1.1380(4) 0.0427(13) Uani 1 1 d . . . . .
H32 H 1.824294 0.462029 1.123900 0.051 Uiso 1 1 calc R . . . .
C33 C 1.7180(4) 0.5329(4) 1.0703(4) 0.0411(12) Uani 1 1 d . . . . .
H33 H 1.727722 0.521183 1.010363 0.049 Uiso 1 1 calc R . . . .
C34 C 1.6457(4) 0.5849(3) 1.0865(4) 0.0358(11) Uani 1 1 d . . . . .
C35 C 1.5863(4) 0.6228(4) 1.0101(4) 0.0411(12) Uani 1 1 d . . . . .
H35A H 1.508362 0.616320 1.004638 0.062 Uiso 1 1 calc GR . . . .
H35B H 1.583515 0.585712 0.945802 0.062 Uiso 1 1 calc GR . . . .
H35C H 1.628433 0.690980 1.030181 0.062 Uiso 1 1 calc GR . . . .
C36 C 1.8307(4) 0.4795(4) 1.3045(4) 0.0471(13) Uani 1 1 d . . . . .
H36A H 1.779170 0.421590 1.302901 0.056 Uiso 1 1 calc R . . . .
H36B H 1.893494 0.461640 1.290044 0.056 Uiso 1 1 calc R . . . .
C37 C 1.9848(4) 0.5883(4) 1.4491(4) 0.0438(13) Uani 1 1 d . . . . .
H37 H 2.029478 0.557694 1.421672 0.053 Uiso 1 1 calc R . . . .
C38 C 2.0444(4) 0.6706(4) 1.5434(4) 0.0399(12) Uani 1 1 d . . . . .
C39 C 2.1638(4) 0.7026(4) 1.5899(4) 0.0451(13) Uani 1 1 d . . . . .
H39 H 2.205691 0.667392 1.563189 0.054 Uiso 1 1 calc R . . . .
C40 C 2.2202(4) 0.7843(4) 1.6735(4) 0.0461(14) Uani 1 1 d . . . . .
H40 H 2.301259 0.803780 1.704598 0.055 Uiso 1 1 calc R . . . .
C41 C 2.1640(4) 0.8405(4) 1.7153(4) 0.0411(12) Uani 1 1 d . . . . .
C42 C 2.0432(4) 0.8077(4) 1.6681(4) 0.0370(12) Uani 1 1 d . . . . .
C43 C 1.9860(4) 0.7245(4) 1.5840(4) 0.0342(11) Uani 1 1 d . . . . .
H43 H 1.904893 0.703497 1.553262 0.041 Uiso 1 1 calc R . . . .
C44 C 2.2301(4) 0.9283(4) 1.8076(4) 0.0572(16) Uani 1 1 d . . . . .
H44A H 2.308423 0.927717 1.838530 0.086 Uiso 1 1 calc GR . . . .
H44B H 2.193778 0.928754 1.853671 0.086 Uiso 1 1 calc GR . . . .
H44C H 2.231421 0.986064 1.791197 0.086 Uiso 1 1 calc GR . . . .
C45 C 1.7323(4) 0.8195(4) 1.7860(4) 0.0340(11) Uani 1 1 d . . . . .
C46 C 1.7375(4) 0.8564(4) 1.8815(4) 0.0364(12) Uani 1 1 d . . . . .
C47 C 1.6526(4) 0.8093(4) 1.9026(4) 0.0413(13) Uani 1 1 d . . . . .
H47 H 1.655548 0.833428 1.967471 0.050 Uiso 1 1 calc R . . . .
C48 C 1.5631(4) 0.7274(4) 1.8307(4) 0.0417(13) Uani 1 1 d . . . . .
H48 H 1.506004 0.696382 1.846963 0.050 Uiso 1 1 calc R . . . .
C49 C 1.5570(4) 0.6911(4) 1.7357(4) 0.0360(11) Uani 1 1 d . . . . .
C50 C 1.6442(4) 0.7371(3) 1.7158(4) 0.0350(11) Uani 1 1 d . . . . .
H50 H 1.643221 0.710994 1.651850 0.042 Uiso 1 1 calc R . . . .
C51 C 1.8313(4) 0.9460(4) 1.9606(4) 0.0529(15) Uani 1 1 d . . . . .
H51A H 1.808444 1.002924 1.957472 0.079 Uiso 1 1 calc GR . . . .
H51B H 1.901413 0.950502 1.950019 0.079 Uiso 1 1 calc GR . . . .
H51C H 1.845102 0.942739 2.025913 0.079 Uiso 1 1 calc GR . . . .
C52 C 1.4594(4) 0.6073(4) 1.6571(4) 0.0434(13) Uani 1 1 d . . . . .
H52 H 1.403344 0.575615 1.674028 0.052 Uiso 1 1 calc R . . . .
C53 C 1.3473(4) 0.4943(4) 1.4976(4) 0.0509(14) Uani 1 1 d . . . . .
H53A H 1.291551 0.484331 1.526866 0.061 Uiso 1 1 calc R . . . .
H53B H 1.369450 0.435267 1.481900 0.061 Uiso 1 1 calc R . . . .
C54 C 1.2927(4) 0.5121(4) 1.4035(4) 0.0402(12) Uani 1 1 d . . . . .
C55 C 1.1758(4) 0.4758(4) 1.3475(4) 0.0423(13) Uani 1 1 d . . . . .
H55 H 1.128573 0.439425 1.368682 0.051 Uiso 1 1 calc R . . . .
C56 C 1.1269(4) 0.4914(4) 1.2619(4) 0.0463(14) Uani 1 1 d . . . . .
H56 H 1.046219 0.466762 1.225832 0.056 Uiso 1 1 calc R . . . .
C57 C 1.1925(4) 0.5426(4) 1.2264(4) 0.0415(13) Uani 1 1 d . . . . .
C58 C 1.3114(4) 0.5783(3) 1.2806(4) 0.0352(11) Uani 1 1 d . . . . .
C59 C 1.3592(4) 0.5624(4) 1.3676(4) 0.0397(12) Uani 1 1 d . . . . .
H59 H 1.439844 0.586669 1.404065 0.048 Uiso 1 1 calc R . . . .
C60 C 1.1339(5) 0.5559(5) 1.1301(4) 0.0603(16) Uani 1 1 d . . . . .
H60A H 1.191494 0.581460 1.108559 0.090 Uiso 1 1 calc GR . . . .
H60B H 1.091521 0.601237 1.140503 0.090 Uiso 1 1 calc GR . . . .
H60C H 1.080945 0.493515 1.079148 0.090 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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
Cl1 C1S Cl2 111.7(3) . . ?
Cl1 C1S H1S 107.5 . . ?
Cl2 C1S H1S 107.5 . . ?
Cl3 C1S Cl1 110.9(3) . . ?
Cl3 C1S Cl2 111.6(4) . . ?
Cl3 C1S H1S 107.5 . . ?
Cl4 C2S H2S 100.6 . . ?
Cl5 C2S Cl4 115.8(5) . . ?
Cl5 C2S Cl6 118.5(6) . . ?
Cl5 C2S H2S 100.6 . . ?
Cl6 C2S Cl4 115.7(5) . . ?
Cl6 C2S H2S 100.6 . . ?
C14 N1 C15 118.1(4) . . ?
C37 N2 C36 117.7(4) . . ?
C52 N3 C53 117.3(4) . . ?
C2 C1 C6 118.9(4) . . ?
C2 C1 C7 120.2(4) . . ?
C6 C1 C7 120.5(4) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C42 120.8(4) . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 C42 120.0(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 C45 121.1(4) . . ?
C6 C5 C45 120.2(4) . . ?
C1 C6 C5 121.1(4) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C1 117.2(4) . . ?
C8 C7 C12 119.6(4) . . ?
C12 C7 C1 123.2(4) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.1(5) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 117.5(5) . . ?
C8 C9 C14 122.0(5) . . ?
C10 C9 C14 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.3(5) . . ?
C12 C11 H11 118.9 . . ?
C7 C12 C13 122.7(4) . . ?
C11 C12 C7 118.0(4) . . ?
C11 C12 C13 119.2(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C9 121.8(5) . . ?
N1 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
N1 C15 H15A 109.7 . . ?
N1 C15 H15B 109.7 . . ?
N1 C15 C16 109.8(4) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C17 C16 C15 122.0(5) . . ?
C17 C16 C21 117.9(5) . . ?
C21 C16 C15 120.1(5) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(5) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.1(5) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C22 119.9(5) . . ?
C20 C19 C18 116.7(5) . . ?
C20 C19 C22 123.4(5) . . ?
C19 C20 C23 122.4(5) . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 C23 117.0(4) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 C16 121.4(5) . . ?
C20 C21 H21 119.3 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C20 120.4(4) . . ?
C24 C23 C28 118.2(4) . . ?
C28 C23 C20 121.2(4) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(4) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 118.2(4) . . ?
C24 C25 C58 121.5(4) . . ?
C26 C25 C58 120.3(4) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.9(4) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 118.6(4) . . ?
C26 C27 C29 118.5(4) . . ?
C28 C27 C29 122.9(4) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.5(4) . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C27 117.5(4) . . ?
C30 C29 C34 119.6(4) . . ?
C34 C29 C27 122.7(4) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.4(5) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C32 118.0(4) . . ?
C30 C31 C36 120.2(4) . . ?
C32 C31 C36 121.8(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.5(5) . . ?
C34 C33 H33 118.8 . . ?
C29 C34 C35 123.2(4) . . ?
C33 C34 C29 117.1(4) . . ?
C33 C34 C35 119.7(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 C31 109.8(4) . . ?
N2 C36 H36A 109.7 . . ?
N2 C36 H36B 109.7 . . ?
C31 C36 H36A 109.7 . . ?
C31 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
N2 C37 H37 118.0 . . ?
N2 C37 C38 123.9(4) . . ?
C38 C37 H37 118.0 . . ?
C39 C38 C37 119.8(4) . . ?
C43 C38 C37 121.5(4) . . ?
C43 C38 C39 118.3(5) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 118.6 . . ?
C39 C40 C41 122.9(5) . . ?
C41 C40 H40 118.6 . . ?
C40 C41 C42 116.8(5) . . ?
C40 C41 C44 120.5(5) . . ?
C42 C41 C44 122.7(5) . . ?
C41 C42 C3 122.0(5) . . ?
C43 C42 C3 117.6(4) . . ?
C43 C42 C41 120.3(4) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.6(4) . . ?
C42 C43 H43 119.2 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C5 121.6(4) . . ?
C50 C45 C5 118.8(4) . . ?
C50 C45 C46 119.6(4) . . ?
C45 C46 C51 121.7(4) . . ?
C47 C46 C45 118.5(5) . . ?
C47 C46 C51 119.7(5) . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.4(5) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.3(5) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C50 118.0(5) . . ?
C48 C49 C52 121.0(5) . . ?
C50 C49 C52 121.0(5) . . ?
C45 C50 C49 122.1(5) . . ?
C45 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N3 C52 C49 122.3(5) . . ?
N3 C52 H52 118.8 . . ?
C49 C52 H52 118.8 . . ?
N3 C53 H53A 109.6 . . ?
N3 C53 H53B 109.6 . . ?
N3 C53 C54 110.2(4) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
C55 C54 C53 121.4(4) . . ?
C55 C54 C59 117.4(4) . . ?
C59 C54 C53 121.2(4) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.2(5) . . ?
C56 C55 H55 119.4 . . ?
C55 C56 H56 119.1 . . ?
C55 C56 C57 121.7(5) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 C58 118.2(5) . . ?
C56 C57 C60 119.4(4) . . ?
C58 C57 C60 122.3(5) . . ?
C57 C58 C25 122.9(4) . . ?
C59 C58 C25 117.9(4) . . ?
C59 C58 C57 119.1(4) . . ?
C54 C59 H59 118.8 . . ?
C58 C59 C54 122.3(4) . . ?
C58 C59 H59 118.8 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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 C1S 1.743(6) . ?
Cl2 C1S 1.749(7) . ?
Cl3 C1S 1.737(6) . ?
C1S H1S 1.0000 . ?
Cl4 C2S 1.728(8) . ?
Cl5 C2S 1.676(8) . ?
Cl6 C2S 1.679(8) . ?
C2S H2S 1.0000 . ?
N1 C14 1.285(6) . ?
N1 C15 1.460(6) . ?
N2 C36 1.448(7) . ?
N2 C37 1.266(6) . ?
N3 C52 1.261(6) . ?
N3 C53 1.458(7) . ?
C1 C2 1.391(6) . ?
C1 C6 1.393(6) . ?
C1 C7 1.501(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(7) . ?
C3 C4 1.388(6) . ?
C3 C42 1.505(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(6) . ?
C5 C6 1.397(6) . ?
C5 C45 1.490(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(6) . ?
C7 C12 1.403(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(6) . ?
C9 C10 1.405(7) . ?
C9 C14 1.457(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(7) . ?
C12 C13 1.491(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.504(7) . ?
C16 C17 1.385(7) . ?
C16 C21 1.400(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.411(7) . ?
C19 C20 1.409(7) . ?
C19 C22 1.487(8) . ?
C20 C21 1.392(7) . ?
C20 C23 1.501(7) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.391(6) . ?
C23 C28 1.395(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(7) . ?
C25 C26 1.392(6) . ?
C25 C58 1.487(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(6) . ?
C27 C28 1.386(6) . ?
C27 C29 1.511(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(6) . ?
C29 C34 1.401(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(6) . ?
C31 C32 1.382(7) . ?
C31 C36 1.521(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(7) . ?
C34 C35 1.507(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C38 1.460(7) . ?
C38 C39 1.399(7) . ?
C38 C43 1.391(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.364(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.398(7) . ?
C41 C42 1.415(6) . ?
C41 C44 1.490(8) . ?
C42 C43 1.381(7) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.396(7) . ?
C45 C50 1.384(7) . ?
C46 C47 1.387(7) . ?
C46 C51 1.506(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(7) . ?
C49 C50 1.393(6) . ?
C49 C52 1.480(7) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.514(7) . ?
C54 C55 1.384(7) . ?
C54 C59 1.399(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.393(7) . ?
C57 C58 1.402(6) . ?
C57 C60 1.518(7) . ?
C58 C59 1.390(7) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168351773
