#------------------------------------------------------------------------------
#$Date: 2021-06-04 03:56:55 +0300 (Fri, 04 Jun 2021) $
#$Revision: 265745 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/87/4518709.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_4518709
loop_
_publ_author_name
'Wang, Wenjing'
'Su, Kongzhao'
'El-Sayed, El-Sayed M'
'Yang, Miao'
'Yuan, Daqiang'
_publ_section_title
;
 Solvatomorphism Influence of Porous Organic Cage on
 C₂H₂/CO₂ Separation.
;
_journal_issue                   20
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              24042
_journal_page_last               24050
_journal_paper_doi               10.1021/acsami.1c04573
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C120 H140 Cl4 N8 O16'
_chemical_formula_weight         2092.19
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                97.157(3)
_cell_angle_beta                 106.347(3)
_cell_angle_gamma                101.210(3)
_cell_formula_units_Z            1
_cell_length_a                   14.1928(5)
_cell_length_b                   14.8249(5)
_cell_length_c                   17.5646(7)
_cell_measurement_reflns_used    8154
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.1040
_cell_measurement_theta_min      3.6330
_cell_volume                     3415.0(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20489
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.576
_diffrn_reflns_theta_min         3.565
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59805
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.820
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.752
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         12818
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.760
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.1127
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3747
_refine_ls_wR_factor_ref         0.4044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10310
_reflns_number_total             12818
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c04573_si_002.cif
_cod_data_source_block           CPOC-101Theta
_cod_depositor_comments
'Adding full bibliography for 4518702--4518709.cif.'
_cod_database_code               4518709
_shelx_shelxl_version_number     2018/3
_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.
;
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
Cl2A Cl -0.1371(3) 0.2839(3) 0.7212(4) 0.1196(19) Uani 0.5 1 d . U P . .
O1 O 0.3199(2) 0.86090(17) 0.49527(16) 0.0344(5) Uani 1 1 d . . . . .
H1N1 H 0.301807 0.909697 0.512242 0.041 Uiso 1 1 d R U . . .
N1 N 0.38831(19) 0.63737(19) 0.39242(16) 0.0239(5) Uani 1 1 d . . . . .
H1 H 0.430353 0.608549 0.418263 0.029 Uiso 1 1 calc R U . . .
C1 C 0.4141(3) 0.8570(2) 0.6310(2) 0.0267(7) Uani 1 1 d . . . . .
Cl1 Cl 0.20824(11) 0.19444(12) 0.83772(10) 0.0760(4) Uani 1 1 d . U . . .
O2 O 0.49156(17) 0.61846(16) 0.53859(13) 0.0255(5) Uani 1 1 d . . . . .
N2 N 0.2991(2) 0.2863(2) 0.68840(18) 0.0317(6) Uani 1 1 d . . . . .
H2 H 0.283082 0.298418 0.731614 0.038 Uiso 1 1 calc R U . . .
C2 C 0.3795(2) 0.8219(2) 0.5485(2) 0.0261(6) Uani 1 1 d . . . . .
O3 O 0.47791(18) 0.48759(15) 0.62264(14) 0.0279(5) Uani 1 1 d . . . . .
H3N1 H 0.515758 0.526886 0.605078 0.034 Uiso 1 1 d R U . . .
N3 N -0.0847(3) 0.5566(3) 0.8165(2) 0.0492(9) Uani 1 1 d . . . . .
H3 H -0.082037 0.614809 0.815388 0.059 Uiso 1 1 calc R U . . .
C3 C 0.4069(2) 0.7409(2) 0.51728(19) 0.0240(6) Uani 1 1 d . . . . .
O4 O 0.3041(2) 0.40652(17) 0.80841(15) 0.0346(6) Uani 1 1 d . . . . .
N4A N -0.0084(6) 0.0889(6) 0.4796(5) 0.0510(8) Uani 0.5 1 d . U P . .
H4A H -0.061612 0.076025 0.494239 0.061 Uiso 0.5 1 calc R U P . .
C4 C 0.4682(2) 0.6934(2) 0.56940(19) 0.0232(6) Uani 1 1 d . . . . .
O5 O 0.1722(2) 0.46371(19) 0.86477(17) 0.0387(6) Uani 1 1 d . . . . .
H5A H 0.223705 0.439509 0.875813 0.046 Uiso 1 1 d R U . . .
C5 C 0.5005(2) 0.7288(2) 0.65337(18) 0.0221(6) Uani 1 1 d . . . . .
O6 O 0.0190(2) 0.7209(2) 0.8302(2) 0.0508(7) Uani 1 1 d . . . . .
C6 C 0.4725(2) 0.8080(2) 0.6812(2) 0.0254(6) Uani 1 1 d . . . . .
H6 H 0.493753 0.830057 0.736701 0.031 Uiso 1 1 calc R U . . .
O7 O 0.0187(2) 0.8436(3) 0.7390(2) 0.0569(9) Uani 1 1 d . . . . .
H7A H 0.017121 0.833203 0.785738 0.068 Uiso 1 1 d R U . . .
C7 C 0.5639(2) 0.6782(2) 0.71085(18) 0.0242(6) Uani 1 1 d . . . . .
H7 H 0.598038 0.644830 0.679394 0.029 Uiso 1 1 calc R U . . .
O8 O 0.1927(3) 0.9205(3) 0.5531(2) 0.0722(12) Uani 1 1 d . . . . .
C8 C 0.6478(3) 0.7457(3) 0.7814(2) 0.0342(7) Uani 1 1 d . . . . .
H8A H 0.617449 0.785502 0.810406 0.041 Uiso 1 1 calc R U . . .
H8B H 0.680768 0.709630 0.818420 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7275(3) 0.8075(3) 0.7552(3) 0.0371(8) Uani 1 1 d . . . . .
H9 H 0.693218 0.837601 0.712521 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7885(5) 0.7516(4) 0.7232(7) 0.119(4) Uani 1 1 d . . . . .
H10A H 0.856705 0.788291 0.736913 0.179 Uiso 1 1 calc R U . . .
H10B H 0.759918 0.733873 0.665523 0.179 Uiso 1 1 calc R U . . .
H10C H 0.788599 0.696331 0.746493 0.179 Uiso 1 1 calc R U . . .
C11 C 0.7991(5) 0.8824(5) 0.8241(4) 0.088(2) Uani 1 1 d . . . . .
H11A H 0.839077 0.853929 0.863358 0.131 Uiso 1 1 calc R U . . .
H11B H 0.761127 0.916754 0.848773 0.131 Uiso 1 1 calc R U . . .
H11C H 0.842756 0.924272 0.804000 0.131 Uiso 1 1 calc R U . . .
C12 C 0.4974(2) 0.6038(2) 0.73788(18) 0.0245(6) Uani 1 1 d . . . . .
C13 C 0.4583(2) 0.5146(2) 0.69199(18) 0.0239(6) Uani 1 1 d . . . . .
C14 C 0.3948(2) 0.4449(2) 0.71705(19) 0.0256(6) Uani 1 1 d . . . . .
C15 C 0.3659(2) 0.4685(2) 0.78784(19) 0.0277(7) Uani 1 1 d . . . . .
C16 C 0.4073(2) 0.5605(2) 0.83457(19) 0.0264(6) Uani 1 1 d . . . . .
C17 C 0.4702(2) 0.6239(2) 0.8087(2) 0.0273(7) Uani 1 1 d . . . . .
H17 H 0.496544 0.683931 0.839740 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3762(2) 0.5836(2) 0.90948(19) 0.0286(7) Uani 1 1 d . . . . .
H18 H 0.359761 0.524450 0.927752 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4616(3) 0.6500(3) 0.9804(2) 0.0337(7) Uani 1 1 d . . . . .
H19A H 0.483722 0.707684 0.962862 0.040 Uiso 1 1 calc R U . . .
H19B H 0.518623 0.621330 0.993902 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4323(3) 0.6741(3) 1.0572(2) 0.0391(8) Uani 1 1 d . . . . .
H20 H 0.379167 0.708391 1.044400 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5241(3) 0.7382(4) 1.1227(2) 0.0497(10) Uani 1 1 d . . . . .
H21A H 0.579797 0.708704 1.131449 0.075 Uiso 1 1 calc R U . . .
H21B H 0.507925 0.749615 1.172001 0.075 Uiso 1 1 calc R U . . .
H21C H 0.542378 0.796509 1.105928 0.075 Uiso 1 1 calc R U . . .
C22 C 0.3918(4) 0.5873(4) 1.0867(2) 0.0538(11) Uani 1 1 d . . . . .
H22A H 0.440199 0.549403 1.094343 0.081 Uiso 1 1 calc R U . . .
H22B H 0.329336 0.551984 1.047432 0.081 Uiso 1 1 calc R U . . .
H22C H 0.380304 0.605538 1.137092 0.081 Uiso 1 1 calc R U . . .
C23 C 0.2792(2) 0.6178(2) 0.88753(19) 0.0281(7) Uani 1 1 d . . . . .
C24 C 0.1849(3) 0.5574(3) 0.8674(2) 0.0324(7) Uani 1 1 d . . . . .
C25 C 0.0953(3) 0.5922(3) 0.8487(2) 0.0389(8) Uani 1 1 d . . . . .
C26 C 0.1011(3) 0.6889(3) 0.8478(2) 0.0362(8) Uani 1 1 d . . . . .
C27 C 0.1990(3) 0.7505(3) 0.8676(2) 0.0315(7) Uani 1 1 d . . . . .
C28 C 0.2815(2) 0.7132(2) 0.88533(18) 0.0282(7) Uani 1 1 d . . . . .
H28 H 0.344622 0.753959 0.896942 0.034 Uiso 1 1 calc R U . . .
C29 C 0.2045(3) 0.8536(3) 0.8674(2) 0.0341(8) Uani 1 1 d . . . . .
H29 H 0.143383 0.865823 0.877940 0.041 Uiso 1 1 calc R U . . .
C30 C 0.2954(3) 0.9171(3) 0.9366(2) 0.0431(9) Uani 1 1 d . . . . .
H30A H 0.295632 0.895530 0.986546 0.052 Uiso 1 1 calc R U . . .
H30B H 0.357167 0.909629 0.925937 0.052 Uiso 1 1 calc R U . . .
C31 C 0.2967(4) 1.0186(3) 0.9485(3) 0.0550(12) Uani 1 1 d . . . . .
H31 H 0.299889 1.040144 0.898560 0.066 Uiso 1 1 calc R U . . .
C32 C 0.2028(6) 1.0374(4) 0.9642(4) 0.0812(19) Uani 1 1 d . . . . .
H32A H 0.147286 1.018673 0.914761 0.122 Uiso 1 1 calc R U . . .
H32B H 0.213711 1.103081 0.984258 0.122 Uiso 1 1 calc R U . . .
H32C H 0.187576 1.002452 1.003464 0.122 Uiso 1 1 calc R U . . .
C33 C 0.3883(6) 1.0761(4) 1.0160(3) 0.0755(18) Uani 1 1 d . . . . .
H33A H 0.389107 1.054448 1.065378 0.113 Uiso 1 1 calc R U . . .
H33B H 0.385639 1.140771 1.022295 0.113 Uiso 1 1 calc R U . . .
H33C H 0.448486 1.069853 1.003262 0.113 Uiso 1 1 calc R U . . .
C34 C 0.1995(3) 0.8752(2) 0.7834(2) 0.0321(7) Uani 1 1 d . . . . .
C35 C 0.1089(3) 0.8671(3) 0.7250(3) 0.0457(10) Uani 1 1 d . . . . .
C36 C 0.1054(4) 0.8824(5) 0.6464(3) 0.0637(15) Uani 1 1 d . . . . .
C37 C 0.1968(3) 0.9081(4) 0.6252(3) 0.0479(11) Uani 1 1 d . . . . .
C38 C 0.2896(3) 0.9190(2) 0.6865(2) 0.0340(8) Uani 1 1 d . . . . .
C39 C 0.2874(3) 0.9007(2) 0.7613(2) 0.0306(7) Uani 1 1 d . . . . .
H39 H 0.349117 0.905698 0.800179 0.037 Uiso 1 1 calc R U . . .
C40 C 0.3875(3) 0.9448(2) 0.6660(2) 0.0345(8) Uani 1 1 d . . . . .
H40 H 0.374390 0.981173 0.622896 0.041 Uiso 1 1 calc R U . . .
C41 C 0.4744(3) 1.0086(2) 0.7374(3) 0.0384(8) Uani 1 1 d . . . . .
H41A H 0.452286 1.063061 0.755390 0.046 Uiso 1 1 calc R U . . .
H41B H 0.487978 0.975052 0.781743 0.046 Uiso 1 1 calc R U . . .
C42 C 0.5736(3) 1.0423(3) 0.7188(3) 0.0461(10) Uani 1 1 d . . . . .
H42 H 0.598552 0.987059 0.705640 0.055 Uiso 1 1 calc R U . . .
C43 C 0.6528(4) 1.1055(4) 0.7934(4) 0.0769(19) Uani 1 1 d . . . . .
H43A H 0.715351 1.123991 0.782080 0.115 Uiso 1 1 calc R U . . .
H43B H 0.662920 1.072203 0.837389 0.115 Uiso 1 1 calc R U . . .
H43C H 0.630010 1.160144 0.807765 0.115 Uiso 1 1 calc R U . . .
C44 C 0.5587(5) 1.0914(4) 0.6464(5) 0.0761(19) Uani 1 1 d . . . . .
H44A H 0.542673 1.150004 0.660194 0.114 Uiso 1 1 calc R U . . .
H44B H 0.504283 1.052448 0.601486 0.114 Uiso 1 1 calc R U . . .
H44C H 0.619753 1.102522 0.631899 0.114 Uiso 1 1 calc R U . . .
C45 C 0.3688(2) 0.7084(2) 0.4328(2) 0.0235(6) Uani 1 1 d . . . . .
H45 H 0.325754 0.740294 0.402933 0.028 Uiso 1 1 calc R U . . .
C46 C 0.3415(3) 0.6057(2) 0.3058(2) 0.0303(7) Uani 1 1 d . . . . .
H46A H 0.388179 0.581256 0.282714 0.036 Uiso 1 1 calc R U . . .
H46B H 0.325585 0.657987 0.280793 0.036 Uiso 1 1 calc R U . . .
C47 C 0.3578(2) 0.3533(2) 0.67019(19) 0.0276(7) Uani 1 1 d . . . . .
H47 H 0.376460 0.340261 0.624061 0.033 Uiso 1 1 calc R U . . .
C48 C 0.2587(4) 0.1917(3) 0.6400(3) 0.0504(11) Uani 1 1 d . . . . .
H48A H 0.262081 0.145879 0.674913 0.061 Uiso 1 1 calc R U . . .
H48B H 0.298176 0.180427 0.604320 0.061 Uiso 1 1 calc R U . . .
C49 C 0.1432(3) 0.1826(4) 0.5878(3) 0.0510(8) Uani 1 1 d . . . . .
C50 C -0.0005(3) 0.5301(3) 0.8329(3) 0.0448(9) Uani 1 1 d . . . . .
H50 H -0.003050 0.467186 0.834340 0.054 Uiso 1 1 calc R U . . .
C51 C -0.1830(3) 0.4937(4) 0.8000(3) 0.0512(11) Uani 1 1 d . . . . .
H51A H -0.220685 0.521840 0.830548 0.061 Uiso 1 1 calc R U . . .
H51B H -0.174028 0.435692 0.817916 0.061 Uiso 1 1 calc R U . . .
C52 C -0.2430(3) 0.4721(3) 0.7114(2) 0.0402(8) Uani 1 1 d . . . . .
H52A H -0.202130 0.451487 0.680033 0.048 Uiso 1 1 calc R U . . .
H52B H -0.260351 0.528388 0.694997 0.048 Uiso 1 1 calc R U . . .
C53A C -0.0189(7) 0.1042(8) 0.4064(6) 0.0510(8) Uani 0.5 1 d . U P . .
H53A H 0.036920 0.106292 0.388244 0.061 Uiso 0.5 1 calc R U P . .
C54 C 0.0284(6) 0.0738(4) 0.7482(4) 0.098(2) Uani 1 1 d D U . . .
H54 H 0.058925 0.025566 0.762330 0.117 Uiso 1 1 calc R U . . .
C55 C -0.0660(6) 0.0531(5) 0.6976(5) 0.115(3) Uani 1 1 d D U . . .
H55 H -0.100984 -0.008948 0.676331 0.138 Uiso 1 1 calc R U . . .
C56 C -0.1117(5) 0.1260(6) 0.6770(5) 0.111(3) Uani 1 1 d D U . . .
H56 H -0.176610 0.113828 0.640583 0.134 Uiso 1 1 calc R U . . .
C57 C -0.0587(5) 0.2145(6) 0.7118(7) 0.146(5) Uani 1 1 d D U . . .
C58 C 0.0395(4) 0.2383(4) 0.7646(5) 0.084(2) Uani 1 1 d D U . . .
H58 H 0.073937 0.300077 0.787797 0.101 Uiso 1 1 calc R U . . .
C59 C 0.0816(4) 0.1659(3) 0.7801(3) 0.0575(11) Uani 1 1 d D U . . .
C60A C 0.0900(7) 0.0927(7) 0.5381(6) 0.0510(8) Uani 0.5 1 d . U P . .
H60A H 0.079459 0.048642 0.573135 0.061 Uiso 0.5 1 calc R U P . .
H60B H 0.132746 0.071770 0.508767 0.061 Uiso 0.5 1 calc R U P . .
Cl2B Cl -0.0968(4) 0.3170(4) 0.6532(5) 0.165(3) Uani 0.5 1 d . U P . .
N4B N 0.0183(5) 0.1747(5) 0.4943(5) 0.0463(15) Uani 0.5 1 d . U P . .
H4B H -0.029405 0.150653 0.512242 0.056 Uiso 0.5 1 calc R U P . .
C60B C 0.1207(6) 0.2213(6) 0.5506(6) 0.0418(17) Uani 0.5 1 d . U P . .
H60C H 0.167618 0.233848 0.520176 0.050 Uiso 0.5 1 calc R U P . .
H60D H 0.119108 0.280595 0.579928 0.050 Uiso 0.5 1 calc R U P . .
C53B C 0.0019(6) 0.1708(6) 0.4165(5) 0.0417(16) Uani 0.5 1 d . U P . .
H53B H 0.053259 0.199434 0.398050 0.050 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
Cl2B Cl2A C57 76.9(6) . . ?
C45 N1 C46 122.4(3) . . ?
C2 C1 C6 117.7(3) . . ?
C2 C1 C40 120.9(3) . . ?
C6 C1 C40 121.3(3) . . ?
C47 N2 C48 124.0(3) . . ?
O1 C2 C1 122.8(3) . . ?
O1 C2 C3 117.4(3) . . ?
C1 C2 C3 119.9(3) . . ?
C50 N3 C51 123.8(4) . . ?
C45 C3 C2 117.0(3) . . ?
C45 C3 C4 121.6(3) . . ?
C2 C3 C4 121.4(3) . . ?
C53A N4A C60A 123.2(7) . . ?
O2 C4 C5 122.3(3) . . ?
O2 C4 C3 119.8(3) . . ?
C5 C4 C3 117.9(3) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C7 122.0(3) . . ?
C4 C5 C7 119.1(3) . . ?
C5 C6 C1 124.2(3) . . ?
C12 C7 C5 111.3(2) . . ?
C12 C7 C8 113.2(3) . . ?
C5 C7 C8 112.8(3) . . ?
C9 C8 C7 113.6(3) . . ?
C10 C9 C11 107.6(5) . . ?
C10 C9 C8 111.2(4) . . ?
C11 C9 C8 111.9(4) . . ?
C13 C12 C17 117.6(3) . . ?
C13 C12 C7 120.6(3) . . ?
C17 C12 C7 121.8(3) . . ?
O3 C13 C12 123.0(3) . . ?
O3 C13 C14 116.5(3) . . ?
C12 C13 C14 120.5(3) . . ?
C47 C14 C13 119.5(3) . . ?
C47 C14 C15 120.1(3) . . ?
C13 C14 C15 120.3(3) . . ?
O4 C15 C16 121.3(3) . . ?
O4 C15 C14 120.5(3) . . ?
C16 C15 C14 118.3(3) . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 C18 123.9(3) . . ?
C15 C16 C18 117.3(3) . . ?
C16 C17 C12 124.4(3) . . ?
C16 C18 C23 110.3(3) . . ?
C16 C18 C19 113.6(3) . . ?
C23 C18 C19 113.2(3) . . ?
C18 C19 C20 114.6(3) . . ?
C22 C20 C21 110.8(3) . . ?
C22 C20 C19 112.3(3) . . ?
C21 C20 C19 109.0(3) . . ?
C24 C23 C28 116.7(3) . . ?
C24 C23 C18 122.0(3) . . ?
C28 C23 C18 121.3(3) . . ?
O5 C24 C23 122.5(3) . . ?
O5 C24 C25 117.0(3) . . ?
C23 C24 C25 120.6(4) . . ?
C50 C25 C26 119.3(4) . . ?
C50 C25 C24 119.8(4) . . ?
C26 C25 C24 120.9(3) . . ?
O6 C26 C25 121.1(3) . . ?
O6 C26 C27 120.9(4) . . ?
C25 C26 C27 118.0(3) . . ?
C28 C27 C26 118.3(3) . . ?
C28 C27 C29 124.1(3) . . ?
C26 C27 C29 117.6(3) . . ?
C27 C28 C23 125.5(3) . . ?
C27 C29 C34 110.5(3) . . ?
C27 C29 C30 112.1(3) . . ?
C34 C29 C30 114.0(3) . . ?
C31 C30 C29 115.2(4) . . ?
C30 C31 C32 112.5(4) . . ?
C30 C31 C33 112.1(5) . . ?
C32 C31 C33 109.2(5) . . ?
C35 C34 C39 116.6(3) . . ?
C35 C34 C29 121.7(3) . . ?
C39 C34 C29 121.6(3) . . ?
O7 C35 C34 122.3(4) . . ?
O7 C35 C36 116.6(4) . . ?
C34 C35 C36 121.1(4) . . ?
C53A C36 C35 121.3(5) 2_566 . ?
C53A C36 C37 115.8(5) 2_566 . ?
C35 C36 C37 121.2(4) . . ?
C53A C36 C53B 36.5(5) 2_566 2_566 ?
C35 C36 C53B 110.1(5) . 2_566 ?
C37 C36 C53B 124.2(5) . 2_566 ?
O8 C37 C38 122.2(4) . . ?
O8 C37 C36 120.7(4) . . ?
C38 C37 C36 117.2(4) . . ?
C39 C38 C37 118.6(3) . . ?
C39 C38 C40 122.7(3) . . ?
C37 C38 C40 118.6(3) . . ?
C38 C39 C34 125.3(4) . . ?
C38 C40 C1 110.7(3) . . ?
C38 C40 C41 112.4(3) . . ?
C1 C40 C41 113.5(3) . . ?
C42 C41 C40 114.9(3) . . ?
C43 C42 C44 111.0(5) . . ?
C43 C42 C41 109.9(4) . . ?
C44 C42 C41 112.4(4) . . ?
N1 C45 C3 126.1(3) . . ?
N1 C46 C52 109.6(3) . 2_566 ?
N2 C47 C14 123.2(3) . . ?
N2 C48 C49 108.2(4) . . ?
C60B C49 C60A 99.0(8) . . ?
C60B C49 C48 125.5(7) . . ?
C60A C49 C48 116.0(6) . . ?
N3 C50 C25 123.3(4) . . ?
N3 C51 C52 112.2(4) . . ?
C51 C52 C46 110.7(3) . 2_566 ?
N4A C53A C36 125.9(8) . 2_566 ?
C55 C54 C59 121.1(6) . . ?
C54 C55 C56 119.1(6) . . ?
C57 C56 C55 117.8(6) . . ?
C56 C57 C58 124.3(6) . . ?
C56 C57 Cl2A 110.6(6) . . ?
C58 C57 Cl2A 119.2(5) . . ?
C56 C57 Cl2B 117.1(7) . . ?
C58 C57 Cl2B 113.9(7) . . ?
Cl2A C57 Cl2B 48.7(4) . . ?
C59 C58 C57 115.6(5) . . ?
C58 C59 C54 121.9(5) . . ?
C58 C59 Cl1 116.3(4) . . ?
C54 C59 Cl1 121.7(4) . . ?
C49 C60A N4A 115.9(8) . . ?
Cl2A Cl2B C57 54.4(4) . . ?
C53B N4B C60B 118.7(8) . . ?
C49 C60B N4B 110.4(8) . . ?
N4B C53B C36 120.5(7) . 2_566 ?
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
Cl2A Cl2B 1.554(10) . ?
Cl2A C57 1.681(7) . ?
O1 C2 1.344(4) . ?
N1 C45 1.314(4) . ?
N1 C46 1.453(4) . ?
C1 C2 1.386(5) . ?
C1 C6 1.405(5) . ?
C1 C40 1.529(4) . ?
Cl1 C59 1.734(6) . ?
O2 C4 1.316(4) . ?
N2 C47 1.300(5) . ?
N2 C48 1.461(5) . ?
C2 C3 1.426(4) . ?
O3 C13 1.355(4) . ?
N3 C50 1.297(6) . ?
N3 C51 1.449(6) . ?
C3 C45 1.413(5) . ?
C3 C4 1.428(4) . ?
O4 C15 1.301(4) . ?
N4A C53A 1.305(13) . ?
N4A C60A 1.468(13) . ?
C4 C5 1.412(4) . ?
O5 C24 1.359(5) . ?
C5 C6 1.386(4) . ?
C5 C7 1.527(4) . ?
O6 C26 1.314(5) . ?
O7 C35 1.359(5) . ?
C7 C12 1.520(4) . ?
C7 C8 1.533(5) . ?
O8 C37 1.289(5) . ?
C8 C9 1.524(5) . ?
C9 C10 1.480(6) . ?
C9 C11 1.504(6) . ?
C12 C13 1.380(4) . ?
C12 C17 1.417(4) . ?
C13 C14 1.432(4) . ?
C14 C47 1.413(5) . ?
C14 C15 1.439(4) . ?
C15 C16 1.420(5) . ?
C16 C17 1.377(5) . ?
C16 C18 1.522(4) . ?
C18 C23 1.525(5) . ?
C18 C19 1.539(4) . ?
C19 C20 1.541(5) . ?
C20 C22 1.517(7) . ?
C20 C21 1.526(6) . ?
C23 C24 1.381(5) . ?
C23 C28 1.413(5) . ?
C24 C25 1.433(5) . ?
C25 C50 1.417(5) . ?
C25 C26 1.423(6) . ?
C26 C27 1.429(5) . ?
C27 C28 1.366(5) . ?
C27 C29 1.516(5) . ?
C29 C34 1.534(5) . ?
C29 C30 1.545(5) . ?
C30 C31 1.490(6) . ?
C31 C32 1.503(9) . ?
C31 C33 1.507(8) . ?
C34 C35 1.374(6) . ?
C34 C39 1.405(5) . ?
C35 C36 1.415(6) . ?
C36 C53A 1.381(11) 2_566 ?
C36 C37 1.444(6) . ?
C36 C53B 1.591(10) 2_566 ?
C37 C38 1.412(6) . ?
C38 C39 1.381(5) . ?
C38 C40 1.523(5) . ?
C40 C41 1.539(6) . ?
C41 C42 1.538(5) . ?
C42 C43 1.521(8) . ?
C42 C44 1.527(8) . ?
C46 C52 1.558(5) 2_566 ?
C48 C49 1.608(7) . ?
C49 C60B 0.951(9) . ?
C49 C60A 1.433(10) . ?
C51 C52 1.507(6) . ?
C54 C55 1.335(9) . ?
C54 C59 1.385(7) . ?
C55 C56 1.399(10) . ?
C56 C57 1.349(8) . ?
C57 C58 1.388(8) . ?
C57 Cl2B 2.014(13) . ?
C58 C59 1.347(7) . ?
N4B C53B 1.311(12) . ?
N4B C60B 1.483(11) . ?
