#------------------------------------------------------------------------------
#$Date: 2024-02-04 12:59:19 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289315 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132579.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_7132579
loop_
_publ_author_name
'Hokimoto, Yuya'
'Nakamura, Takashi'
_publ_section_title
;
 Synthesis of a macrocyclic oligomer of pyridylbenzoxazole utilizing
 dynamic covalent bonds and its unsymmetric conversion.
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1281
_journal_page_last               1284
_journal_paper_doi               10.1039/d3cc06216c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'(C96 H96 N12 O12 2+), (C F3 S O3 -)2, (C H Cl3)6, (C H4 O)2'
_chemical_formula_sum            'C106 H110 Cl18 F6 N12 O20 S2 Zn'
_chemical_formula_weight         2753.64
_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-2018/3
_audit_update_record
;
2023-11-14 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                103.611(2)
_cell_angle_beta                 101.577(2)
_cell_angle_gamma                109.328(2)
_cell_formula_units_Z            2
_cell_length_a                   16.0885(5)
_cell_length_b                   20.1668(6)
_cell_length_c                   21.6212(7)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.317
_cell_measurement_theta_min      2.265
_cell_volume                     6129.8(4)
_computing_cell_refinement       'APEX3 (Bruker Nano, 2019)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'APEX3 (Bruker Nano, 2019)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            358657
_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         27.500
_diffrn_reflns_theta_min         1.465
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.102
_refine_diff_density_min         -2.128
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1605
_refine_ls_number_reflns         28126
_refine_ls_number_restraints     321
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0991
_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)+(0.1452P)²+42.3155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2609
_refine_ls_wR_factor_ref         0.3074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19812
_reflns_number_total             28126
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc06216c2.cif
_cod_data_source_block           h194_b_a
_cod_depositor_comments
'Adding full bibliography for 7132576--7132579.cif.'
_cod_original_cell_volume        6129.8(3)
_cod_database_code               7132579
_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.
;
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.966
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
Zn01 Zn 0.48994(4) 0.69707(3) 0.26246(3) 0.02385(15) Uani 1 1 d . . . . .
O00D O 0.6532(2) 0.42964(18) 0.24002(19) 0.0240(7) Uani 1 1 d . . . . .
H108 H 0.601611 0.407848 0.210359 0.036 Uiso 1 1 calc R U . . .
O00F O 0.4921(3) 0.37396(19) 0.13107(18) 0.0244(7) Uani 1 1 d . . . . .
H106 H 0.508674 0.374978 0.096731 0.037 Uiso 1 1 calc R U . . .
O00H O 0.5555(2) 0.62652(19) 0.25261(19) 0.0255(8) Uani 1 1 d . . . . .
O00I O 0.5460(3) 0.40245(19) 0.03369(18) 0.0265(8) Uani 1 1 d . . . . .
O00L O 0.4354(3) 0.7786(2) 0.26633(19) 0.0275(8) Uani 1 1 d . . . . .
O00N O 0.2296(3) 0.8344(2) 0.3772(2) 0.0310(8) Uani 1 1 d . . . . .
H107 H 0.265197 0.878090 0.401172 0.046 Uiso 1 1 calc R U . . .
O00O O 0.3620(3) 0.9580(2) 0.4466(2) 0.0327(9) Uani 1 1 d . . . . .
O00R O 0.2171(3) 0.8892(2) 0.2646(2) 0.0369(9) Uani 1 1 d . . . . .
H109 H 0.222822 0.864834 0.290575 0.055 Uiso 1 1 calc R U . . .
O00T O 0.6109(3) 0.7771(2) 0.3353(2) 0.0376(10) Uani 1 1 d . . . . .
O00U O 0.8826(3) 0.9578(2) 0.2920(3) 0.0391(10) Uani 1 1 d . . . . .
O1 O 0.7571(3) 0.9315(2) 0.1128(3) 0.0447(12) Uani 1 1 d . . . . .
N010 N 0.6642(3) 0.5924(2) 0.0548(2) 0.0212(8) Uani 1 1 d . . . . .
N011 N 0.3427(3) 0.6312(2) 0.2045(2) 0.0244(9) Uani 1 1 d . . . . .
N012 N 0.4569(3) 0.6315(2) 0.3371(2) 0.0196(8) Uani 1 1 d . . . . .
N013 N 0.5372(3) 0.5081(2) 0.0952(2) 0.0235(9) Uani 1 1 d . . . . .
H44 H 0.563915 0.556826 0.107030 0.028 Uiso 1 1 calc R U . . .
N014 N 0.6086(3) 0.5471(2) 0.2864(2) 0.0219(8) Uani 1 1 d . . . . .
H30 H 0.599892 0.513701 0.306955 0.026 Uiso 1 1 calc R U . . .
N016 N 0.8190(3) 0.7610(3) 0.2427(3) 0.0367(12) Uani 1 1 d . . . . .
O8 O 0.5370(4) 0.7265(3) 0.1855(3) 0.0551(15) Uani 1 1 d . . . . .
N019 N 0.4236(3) 0.8824(2) 0.3926(2) 0.0254(9) Uani 1 1 d . . . . .
H1 H 0.466954 0.884155 0.373096 0.031 Uiso 1 1 calc R U . . .
C120 C 0.7255(3) 0.6249(3) 0.2483(2) 0.0194(9) Uani 1 1 d . . . . .
H105 H 0.708542 0.665296 0.263322 0.023 Uiso 1 1 calc R U . . .
N01C N 0.3069(3) 0.7994(3) 0.2263(2) 0.0295(10) Uani 1 1 d . . . . .
H59 H 0.246137 0.778439 0.211016 0.035 Uiso 1 1 calc R U . . .
N01D N 0.5607(3) 0.9982(3) 0.3915(3) 0.0302(10) Uani 1 1 d . . . . .
C01F C 0.5736(3) 0.4715(3) 0.0556(2) 0.0215(9) Uani 1 1 d . . . . .
C01G C 0.7107(4) 0.4933(3) 0.0134(2) 0.0242(10) Uani 1 1 d . . . . .
H45 H 0.699309 0.441955 0.002713 0.029 Uiso 1 1 calc R U . . .
C01H C 0.6786(3) 0.5564(3) 0.2539(2) 0.0194(9) Uani 1 1 d . . . . .
C01I C 0.6528(3) 0.5214(3) 0.0400(2) 0.0211(9) Uani 1 1 d . . . . .
C01L C 0.7979(3) 0.6339(3) 0.2205(2) 0.0209(9) Uani 1 1 d . . . . .
C01M C 0.7018(3) 0.4962(3) 0.2319(2) 0.0196(9) Uani 1 1 d . . . . .
C01O C 0.8170(4) 0.7736(3) 0.0500(3) 0.0245(10) Uani 1 1 d . . . . .
H46 H 0.860507 0.759057 0.032793 0.029 Uiso 1 1 calc R U . . .
C01Q C 0.4419(3) 0.4162(3) 0.1393(2) 0.0222(9) Uani 1 1 d . . . . .
C01R C 0.4626(3) 0.4813(3) 0.1214(2) 0.0222(9) Uani 1 1 d . . . . .
C01S C 0.3775(3) 0.5770(3) 0.4072(3) 0.0235(10) Uani 1 1 d . . . . .
H18 H 0.336944 0.577001 0.433662 0.028 Uiso 1 1 calc R U . . .
C01T C 0.4152(4) 0.5243(3) 0.4004(3) 0.0246(10) Uani 1 1 d . . . . .
H19 H 0.400047 0.487222 0.421249 0.030 Uiso 1 1 calc R U . . .
C01U C 0.3578(3) 0.6865(3) 0.3817(2) 0.0212(9) Uani 1 1 d . . . . .
C01V C 0.5554(3) 0.5861(3) 0.2876(3) 0.0226(10) Uani 1 1 d . . . . .
C01W C 0.4941(3) 0.5803(3) 0.3321(3) 0.0211(9) Uani 1 1 d . . . . .
C01X C 0.4755(3) 0.5265(3) 0.3626(3) 0.0229(10) Uani 1 1 d . . . . .
H20 H 0.503470 0.491630 0.357814 0.027 Uiso 1 1 calc R U . . .
C01Y C 0.4160(4) 0.5272(3) 0.1349(3) 0.0237(10) Uani 1 1 d . . . . .
H60 H 0.430622 0.571122 0.122849 0.028 Uiso 1 1 calc R U . . .
C01Z C 0.3677(4) 0.8103(3) 0.3907(3) 0.0238(10) Uani 1 1 d . . . . .
C021 C 0.7353(4) 0.6402(3) 0.0425(3) 0.0258(10) Uani 1 1 d . . . . .
C022 C 0.3484(4) 0.5093(3) 0.1659(3) 0.0249(10) Uani 1 1 d . . . . .
C024 C 0.2211(3) 0.7146(3) 0.3825(2) 0.0227(10) Uani 1 1 d . . . . .
C025 C 0.2968(4) 0.5568(3) 0.1800(3) 0.0257(10) Uani 1 1 d . . . . .
C026 C 0.8297(4) 0.8482(3) 0.0647(3) 0.0264(10) Uani 1 1 d . . . . .
C027 C 0.8223(3) 0.5738(3) 0.2002(3) 0.0230(10) Uani 1 1 d . . . . .
H31 H 0.871827 0.580270 0.181497 0.028 Uiso 1 1 calc R U . . .
C029 C 0.2732(4) 0.7875(3) 0.3847(3) 0.0252(10) Uani 1 1 d . . . . .
C02B C 0.9282(4) 0.7267(3) 0.1971(3) 0.0255(10) Uani 1 1 d . . . . .
H32 H 0.947191 0.688767 0.178217 0.031 Uiso 1 1 calc R U . . .
C02C C 0.7770(3) 0.5047(3) 0.2062(2) 0.0202(9) Uani 1 1 d . . . . .
C02D C 0.3269(4) 0.4438(3) 0.1825(3) 0.0250(10) Uani 1 1 d . . . . .
H61 H 0.279746 0.431396 0.203184 0.030 Uiso 1 1 calc R U . . .
C02E C 0.8095(4) 0.4410(3) 0.1876(3) 0.0237(10) Uani 1 1 d . . . . .
C02F C 0.2934(4) 0.6739(3) 0.2129(3) 0.0267(11) Uani 1 1 d . . . . .
C02G C 0.7855(4) 0.5426(3) 0.0031(3) 0.0309(12) Uani 1 1 d . . . . .
H47 H 0.827924 0.526026 -0.013696 0.037 Uiso 1 1 calc R U . . .
C02H C 0.7436(4) 0.7182(3) 0.0591(3) 0.0298(11) Uani 1 1 d . . . . .
C02I C 0.3721(4) 0.3962(3) 0.1699(2) 0.0231(10) Uani 1 1 d . . . . .
C02K C 0.2005(4) 0.5241(3) 0.1654(3) 0.0312(12) Uani 1 1 d . . . . .
H62 H 0.169022 0.471579 0.147650 0.037 Uiso 1 1 calc R U . . .
C02N C 0.7346(4) 0.3751(3) 0.1303(3) 0.0312(12) Uani 1 1 d . . . . .
H33 H 0.677926 0.358424 0.142950 0.047 Uiso 1 1 calc R U . . .
H34 H 0.722239 0.390081 0.090578 0.047 Uiso 1 1 calc R U . . .
H35 H 0.755425 0.334384 0.120369 0.047 Uiso 1 1 calc R U . . .
C02O C 0.1197(4) 0.6908(3) 0.3829(3) 0.0275(11) Uani 1 1 d . . . . .
N22 N 0.5795(4) 0.9567(3) 0.1805(5) 0.066(2) Uani 1 1 d . . . . .
C02Q C 0.3512(4) 0.7557(3) 0.2375(3) 0.0280(11) Uani 1 1 d . . . . .
C02R C 0.4295(4) 0.3223(3) 0.2354(3) 0.0308(12) Uani 1 1 d . . . . .
H63 H 0.454708 0.365283 0.276280 0.046 Uiso 1 1 calc R U . . .
H64 H 0.409955 0.276406 0.246807 0.046 Uiso 1 1 calc R U . . .
H65 H 0.477122 0.323496 0.213143 0.046 Uiso 1 1 calc R U . . .
C02S C 0.3463(4) 0.3247(3) 0.1886(3) 0.0270(11) Uani 1 1 d . . . . .
C02V C 0.4984(4) 1.0847(3) 0.4386(3) 0.0327(12) Uani 1 1 d . . . . .
H2 H 0.452016 1.093406 0.456370 0.039 Uiso 1 1 calc R U . . .
C02W C 0.9778(4) 0.8002(3) 0.2033(3) 0.0292(11) Uani 1 1 d . . . . .
H36 H 1.031641 0.813320 0.189272 0.035 Uiso 1 1 calc R U . . .
C02X C 0.3498(4) 0.8769(3) 0.2371(3) 0.0334(12) Uani 1 1 d . . . . .
C02Z C 0.5706(5) 1.1425(3) 0.4340(3) 0.0387(14) Uani 1 1 d . . . . .
H3 H 0.574601 1.192048 0.448609 0.046 Uiso 1 1 calc R U . . .
C030 C 0.9475(4) 0.8545(3) 0.2303(3) 0.0326(12) Uani 1 1 d . . . . .
H37 H 0.980989 0.905409 0.236665 0.039 Uiso 1 1 calc R U . . .
C031 C 0.1517(4) 0.5673(3) 0.1764(3) 0.0340(12) Uani 1 1 d . . . . .
H66 H 0.086671 0.545162 0.167670 0.041 Uiso 1 1 calc R U . . .
N21 N 0.7468(4) 0.8692(3) 0.2832(5) 0.066(2) Uani 1 1 d . . . . .
C035 C 0.7633(4) 0.8636(3) 0.0907(4) 0.0365(13) Uani 1 1 d . . . . .
C036 C 0.6315(4) 1.0546(3) 0.3881(3) 0.0368(13) Uani 1 1 d . . . . .
C037 C 0.8668(4) 0.8315(3) 0.2476(4) 0.0380(14) Uani 1 1 d . . . . .
C038 C 0.0591(4) 0.6966(4) 0.3207(3) 0.0361(13) Uani 1 1 d . . . . .
H21 H 0.083919 0.747562 0.319665 0.054 Uiso 1 1 calc R U . . .
H22 H 0.059285 0.662345 0.280245 0.054 Uiso 1 1 calc R U . . .
H23 H -0.004416 0.683421 0.322818 0.054 Uiso 1 1 calc R U . . .
C03A C 0.0787(4) 0.6112(3) 0.3825(3) 0.0331(12) Uani 1 1 d . . . . .
H24 H 0.080687 0.577709 0.342276 0.050 Uiso 1 1 calc R U . . .
H25 H 0.114573 0.606230 0.422206 0.050 Uiso 1 1 calc R U . . .
H26 H 0.014428 0.598106 0.382620 0.050 Uiso 1 1 calc R U . . .
C03B C 0.8974(4) 0.4661(3) 0.1666(3) 0.0365(13) Uani 1 1 d . . . . .
H38 H 0.946324 0.508491 0.202992 0.055 Uiso 1 1 calc R U . . .
H39 H 0.917600 0.424986 0.156524 0.055 Uiso 1 1 calc R U . . .
H40 H 0.884415 0.480683 0.126733 0.055 Uiso 1 1 calc R U . . .
C03C C 0.3328(4) 0.9951(3) 0.2565(3) 0.0403(15) Uani 1 1 d . . . . .
C03E C 0.9068(5) 0.9070(3) 0.0523(3) 0.0368(13) Uani 1 1 d . . . . .
C03F C 0.6368(5) 1.1274(3) 0.4079(4) 0.0392(14) Uani 1 1 d . . . . .
H4 H 0.685752 1.166476 0.403599 0.047 Uiso 1 1 calc R U . . .
C03G C 0.9504(5) 1.1268(3) 0.3536(4) 0.0411(15) Uani 1 1 d . . . . .
C03H C 0.8304(5) 0.9939(3) 0.3167(4) 0.0414(15) Uani 1 1 d . . . . .
C03J C 0.5542(5) 1.0095(3) 0.2104(4) 0.0489(18) Uani 1 1 d . . . . .
C03L C 0.4679(4) 0.9805(3) 0.2283(4) 0.0396(14) Uani 1 1 d . . . . .
C03M C 0.3069(5) 0.2575(3) 0.1247(3) 0.0400(14) Uani 1 1 d . . . . .
H67 H 0.253655 0.259129 0.094745 0.060 Uiso 1 1 calc R U . . .
H68 H 0.354522 0.258773 0.102450 0.060 Uiso 1 1 calc R U . . .
H69 H 0.287355 0.211684 0.136114 0.060 Uiso 1 1 calc R U . . .
C03N C 0.9576(4) 0.9755(4) 0.1150(3) 0.0422(15) Uani 1 1 d . . . . .
H48 H 0.913546 0.995575 0.127917 0.063 Uiso 1 1 calc R U . . .
H49 H 0.986295 0.961462 0.151463 0.063 Uiso 1 1 calc R U . . .
H50 H 1.005528 1.013361 0.105790 0.063 Uiso 1 1 calc R U . . .
C03O C 0.6064(5) 1.0847(3) 0.2231(4) 0.0482(17) Uani 1 1 d . . . . .
H74 H 0.587695 1.121479 0.244872 0.058 Uiso 1 1 calc R U . . .
C03P C 0.8279(5) 0.8841(3) 0.2741(5) 0.052(2) Uani 1 1 d . . . . .
C03R C 0.7473(5) 0.9396(3) 0.3110(5) 0.059(2) Uani 1 1 d . . . . .
C03X C 0.9671(5) 1.1216(3) 0.2859(4) 0.0467(17) Uani 1 1 d . . . . .
H5 H 0.960026 1.070935 0.263544 0.070 Uiso 1 1 calc R U . . .
H6 H 0.922174 1.134107 0.258259 0.070 Uiso 1 1 calc R U . . .
H7 H 1.029850 1.156570 0.292406 0.070 Uiso 1 1 calc R U . . .
C03Y C 0.6908(5) 0.8109(4) 0.1009(6) 0.072(3) Uani 1 1 d . . . . .
N20 N 0.6386(5) 0.8462(3) 0.1287(7) 0.117(5) Uani 1 1 d . . . . .
C040 C 0.1865(5) 1.0092(4) 0.2127(4) 0.0512(18) Uani 1 1 d . . . . .
H75 H 0.150992 1.039880 0.220091 0.077 Uiso 1 1 calc R U . . .
H76 H 0.198845 1.006653 0.169748 0.077 Uiso 1 1 calc R U . . .
H77 H 0.151086 0.958974 0.212098 0.077 Uiso 1 1 calc R U . . .
C041 C 0.6849(5) 1.1050(4) 0.2039(5) 0.058(2) Uani 1 1 d . . . . .
H78 H 0.720748 1.156016 0.212212 0.069 Uiso 1 1 calc R U . . .
C042 C 0.2769(5) 1.0432(4) 0.2681(4) 0.052(2) Uani 1 1 d . . . . .
C043 C 0.6792(5) 0.9575(4) 0.3326(5) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.621192 0.920348 0.327641 0.071 Uiso 1 1 calc R U . . .
C045 C 0.6789(5) 0.7368(4) 0.0843(6) 0.073(3) Uani 1 1 d . . . . .
H51 H 0.628396 0.700456 0.090080 0.088 Uiso 1 1 calc R U . . .
C047 C 0.9613(6) 1.2054(4) 0.3885(5) 0.066(3) Uani 1 1 d . . . . .
H9 H 1.022845 1.240651 0.392794 0.099 Uiso 1 1 calc R U . . .
H10 H 0.914059 1.216875 0.362220 0.099 Uiso 1 1 calc R U . . .
H11 H 0.954099 1.209230 0.432987 0.099 Uiso 1 1 calc R U . . .
C049 C 0.6804(5) 0.9151(4) 0.1343(7) 0.082(4) Uani 1 1 d . . . . .
C04A C 0.6572(5) 0.9772(4) 0.1637(6) 0.073(3) Uani 1 1 d . . . . .
C04C C 0.8616(8) 0.9313(5) -0.0026(4) 0.094(4) Uani 1 1 d . . . . .
H52 H 0.816979 0.949957 0.011271 0.141 Uiso 1 1 calc R U . . .
H53 H 0.909257 0.970702 -0.010455 0.141 Uiso 1 1 calc R U . . .
H54 H 0.829674 0.888696 -0.043873 0.141 Uiso 1 1 calc R U . . .
C04D C 0.7119(5) 1.0509(4) 0.1723(5) 0.066(3) Uani 1 1 d . . . . .
H79 H 0.764863 1.063363 0.157250 0.080 Uiso 1 1 calc R U . . .
C04F C 1.0263(6) 1.1104(5) 0.3969(5) 0.069(2) Uani 1 1 d . . . . .
H12 H 1.020595 1.059926 0.375322 0.104 Uiso 1 1 calc R U . . .
H13 H 1.087528 1.146236 0.401324 0.104 Uiso 1 1 calc R U . . .
H14 H 1.018412 1.114775 0.441264 0.104 Uiso 1 1 calc R U . . .
C04G C 0.3287(6) 1.1231(4) 0.2689(7) 0.087(4) Uani 1 1 d . . . . .
H80 H 0.387912 1.146595 0.304540 0.131 Uiso 1 1 calc R U . . .
H81 H 0.340033 1.121531 0.225752 0.131 Uiso 1 1 calc R U . . .
H82 H 0.291196 1.151991 0.276794 0.131 Uiso 1 1 calc R U . . .
C04J C 0.9761(9) 0.8778(4) 0.0339(8) 0.112(6) Uani 1 1 d . . . . .
H55 H 1.024769 0.916580 0.026258 0.169 Uiso 1 1 calc R U . . .
H56 H 1.003615 0.863126 0.070411 0.169 Uiso 1 1 calc R U . . .
H57 H 0.945289 0.834504 -0.006823 0.169 Uiso 1 1 calc R U . . .
S2 S 0.71485(9) 0.54233(7) 0.45154(6) 0.0249(3) Uani 1 1 d D . . . .
F4 F 0.8927(3) 0.6254(2) 0.49316(18) 0.0442(9) Uani 1 1 d D . . . .
F5 F 0.8575(3) 0.5103(2) 0.4408(2) 0.0467(9) Uani 1 1 d D . . . .
O5 O 0.6975(3) 0.6084(2) 0.4521(2) 0.0328(9) Uani 1 1 d D . . . .
F6 F 0.8331(2) 0.5824(2) 0.38630(17) 0.0410(8) Uani 1 1 d D . . . .
O6 O 0.6579(3) 0.4794(2) 0.39244(19) 0.0289(8) Uani 1 1 d D . . . .
O7 O 0.7234(3) 0.5272(3) 0.5136(2) 0.0387(10) Uani 1 1 d D . . . .
C52 C 0.8308(4) 0.5664(3) 0.4428(3) 0.0294(11) Uani 1 1 d D . . . .
C50 C 0.1153(4) 0.7415(3) 0.4466(3) 0.0339(12) Uani 1 1 d . . . . .
H27 H 0.141403 0.793408 0.448079 0.051 Uiso 1 1 calc R U . . .
H28 H 0.050789 0.727655 0.446386 0.051 Uiso 1 1 calc R U . . .
H29 H 0.150934 0.735779 0.485971 0.051 Uiso 1 1 calc R U . . .
C53 C 0.8337(4) 0.4173(3) 0.2492(3) 0.0332(12) Uani 1 1 d . . . . .
H41 H 0.881928 0.460118 0.285704 0.050 Uiso 1 1 calc R U . . .
H42 H 0.778468 0.398982 0.263119 0.050 Uiso 1 1 calc R U . . .
H43 H 0.856205 0.377795 0.237926 0.050 Uiso 1 1 calc R U . . .
C56 C 0.3989(3) 0.6304(3) 0.3751(2) 0.0204(9) Uani 1 1 d . . . . .
C54 C 0.2650(3) 0.6657(3) 0.3801(2) 0.0232(10) Uani 1 1 d . . . . .
H15 H 0.230711 0.616089 0.377348 0.028 Uiso 1 1 calc R U . . .
C55 C 0.4100(3) 0.7599(3) 0.3894(2) 0.0223(9) Uani 1 1 d . . . . .
H16 H 0.474075 0.775778 0.393867 0.027 Uiso 1 1 calc R U . . .
C57 C 0.8502(4) 0.7093(3) 0.2189(3) 0.0244(10) Uani 1 1 d . . . . .
C61 C 0.4204(4) 0.9487(3) 0.4198(3) 0.0277(11) Uani 1 1 d . . . . .
C58 C 0.7005(5) 1.0328(3) 0.3617(4) 0.0420(15) Uani 1 1 d . . . . .
C65 C 0.4175(4) 1.0233(3) 0.2436(4) 0.0459(17) Uani 1 1 d . . . . .
H83 H 0.441549 1.073788 0.245454 0.055 Uiso 1 1 calc R U . . .
C64 C 0.3000(4) 0.9211(3) 0.2540(3) 0.0342(12) Uani 1 1 d . . . . .
C67 C 0.1990(4) 0.6446(3) 0.2008(3) 0.0324(12) Uani 1 1 d . . . . .
H70 H 0.166876 0.676065 0.208730 0.039 Uiso 1 1 calc R U . . .
C62 C 0.4966(4) 1.0136(3) 0.4163(3) 0.0301(11) Uani 1 1 d . . . . .
C59 C 0.7866(4) 1.0861(3) 0.3675(3) 0.0374(13) Uani 1 1 d . . . . .
H17 H 0.798578 1.136973 0.387623 0.045 Uiso 1 1 calc R U . . .
C60 C 0.8559(5) 1.0696(3) 0.3456(3) 0.0388(14) Uani 1 1 d . . . . .
C63 C 0.2560(6) 1.0474(5) 0.3357(4) 0.066(3) Uani 1 1 d . . . . .
H84 H 0.314287 1.069377 0.372139 0.100 Uiso 1 1 calc R U . . .
H85 H 0.220481 1.078168 0.342565 0.100 Uiso 1 1 calc R U . . .
H86 H 0.220104 0.997193 0.335028 0.100 Uiso 1 1 calc R U . . .
C66 C 0.4322(4) 0.9062(3) 0.2244(3) 0.0359(13) Uani 1 1 d . . . . .
H87 H 0.464784 0.875801 0.213118 0.043 Uiso 1 1 calc R U . . .
C68 C 0.7979(4) 0.6165(3) 0.0174(3) 0.0332(12) Uani 1 1 d . . . . .
H58 H 0.848747 0.650962 0.010163 0.040 Uiso 1 1 calc R U . . .
C76 C 0.2720(5) 0.3179(4) 0.2246(4) 0.0468(17) Uani 1 1 d . . . . .
H71 H 0.295595 0.360460 0.265748 0.070 Uiso 1 1 calc R U . . .
H72 H 0.216373 0.317275 0.195380 0.070 Uiso 1 1 calc R U . . .
H73 H 0.256619 0.271783 0.235629 0.070 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1504(7) 0.4572(5) 0.2892(5) 0.040(2) Uani 0.772(6) 1 d D . P A 1
Cl5 Cl 0.0294(7) 0.4128(6) 0.3677(5) 0.0510(18) Uani 0.772(6) 1 d D . P A 1
Cl9 Cl 0.0881(2) 0.30939(13) 0.29611(17) 0.0705(11) Uani 0.772(6) 1 d D . P A 1
C101 C 0.1206(8) 0.4030(6) 0.3414(6) 0.035(3) Uani 0.772(6) 1 d D . P A 1
H88 H 0.175442 0.418779 0.381150 0.042 Uiso 0.772(6) 1 calc R U P A 1
S3 S 0.93246(13) 0.30818(10) -0.07118(9) 0.0478(4) Uani 1 1 d D . . . .
Cl13 Cl -0.0310(4) 0.1576(2) 0.1224(2) 0.107(2) Uani 0.687(5) 1 d D . P B 1
Cl14 Cl -0.1432(4) 0.2385(3) 0.1377(3) 0.1074(19) Uani 0.687(5) 1 d D . P B 1
F7 F 0.8588(4) 0.4018(3) -0.0358(2) 0.0622(13) Uani 1 1 d D . . . .
F8 F 0.9865(3) 0.4227(2) 0.0355(2) 0.0627(12) Uani 1 1 d D . . . .
O16 O 0.9881(3) 0.2797(3) -0.0323(3) 0.0467(11) Uani 1 1 d D . . . .
F9 F 0.8618(4) 0.3309(3) 0.0248(3) 0.0705(14) Uani 1 1 d D . . . .
O17 O 0.9812(4) 0.3592(3) -0.1030(3) 0.0603(14) Uani 1 1 d D . . . .
O18 O 0.8467(4) 0.2549(3) -0.1152(3) 0.0566(14) Uani 1 1 d D . . . .
Cl15 Cl 0.0366(4) 0.3041(3) 0.1243(3) 0.145(3) Uani 0.687(5) 1 d D . P B 1
C103 C 0.9080(5) 0.3695(4) -0.0097(4) 0.0531(18) Uani 1 1 d D . . . .
C105 C -0.0654(10) 0.2217(8) 0.0994(7) 0.093(6) Uani 0.687(5) 1 d D . P B 1
H89 H -0.093531 0.204109 0.049799 0.112 Uiso 0.687(5) 1 calc R U P B 1
Cl16 Cl 0.40724(14) 0.73201(10) 0.68002(9) 0.0556(5) Uani 1 1 d D . . . .
Cl17 Cl 0.21203(15) 0.69903(12) 0.64650(11) 0.0577(5) Uani 1 1 d D . . . .
Cl18 Cl 0.29254(12) 0.66242(8) 0.54286(8) 0.0410(3) Uani 1 1 d D . . . .
C106 C 0.2975(4) 0.6696(3) 0.6263(3) 0.0352(13) Uani 1 1 d D . . . .
H95 H 0.285341 0.619518 0.631410 0.042 Uiso 1 1 calc R U . . .
Cl25 Cl 0.52815(16) 0.63889(13) 0.57802(10) 0.0608(5) Uani 1 1 d D . . . .
Cl26 Cl 0.58611(19) 0.75473(11) 0.52024(11) 0.0677(6) Uani 1 1 d D . . . .
Cl27 Cl 0.72282(19) 0.72419(19) 0.60940(13) 0.0943(9) Uani 1 1 d D . . . .
C111 C 0.6151(5) 0.6880(4) 0.5483(3) 0.0436(15) Uani 1 1 d D . . . .
H96 H 0.617271 0.651618 0.508929 0.052 Uiso 1 1 calc R U . . .
Cl28 Cl 0.2373(4) 0.0847(2) 0.4966(2) 0.1434(17) Uani 1 1 d D . . . .
Cl29 Cl 0.0749(6) 0.0304(3) 0.5342(3) 0.203(3) Uani 1 1 d D . . . .
Cl30 Cl 0.1006(5) -0.0617(3) 0.4191(4) 0.201(3) Uani 1 1 d D . . . .
C112 C 0.1554(10) -0.0032(9) 0.5023(7) 0.238(16) Uani 1 1 d D . . . .
H90 H 0.185842 -0.025496 0.531684 0.286 Uiso 1 1 calc R U . . .
Cl31 Cl 0.5497(7) 0.2064(5) 0.1473(5) 0.082(3) Uani 0.423(8) 1 d D . P C 1
Cl32 Cl 0.4400(7) 0.1716(7) 0.0172(4) 0.133(4) Uani 0.423(8) 1 d D . P C 1
Cl33 Cl 0.3891(9) 0.0827(10) 0.1092(7) 0.268(12) Uani 0.423(8) 1 d D . P C 1
C113 C 0.4783(12) 0.1285(11) 0.0721(7) 0.112(13) Uani 0.423(8) 1 d D . P C 1
H91 H 0.510710 0.097153 0.054508 0.134 Uiso 0.423(8) 1 calc R U P C 1
O19 O 0.2786(4) 0.2749(3) 0.5994(3) 0.0504(12) Uani 1 1 d . . . . .
H101 H 0.288109 0.309676 0.583135 0.076 Uiso 1 1 calc R U . . .
C114 C 0.1833(6) 0.2399(4) 0.5902(4) 0.060(2) Uani 1 1 d . . . . .
H102 H 0.172345 0.199719 0.609617 0.090 Uiso 1 1 calc R U . . .
H103 H 0.149675 0.219383 0.542331 0.090 Uiso 1 1 calc R U . . .
H104 H 0.161621 0.276357 0.612229 0.090 Uiso 1 1 calc R U . . .
O20 O -0.3974(8) 0.2956(9) -0.0626(4) 0.245(10) Uani 1 1 d . . . . .
H97 H -0.341198 0.309330 -0.060104 0.367 Uiso 1 1 calc R U . . .
C115 C -0.4491(8) 0.2257(6) -0.1146(6) 0.085(3) Uani 1 1 d . . . . .
H98 H -0.425560 0.225628 -0.153001 0.128 Uiso 1 1 calc R U . . .
H99 H -0.514468 0.217813 -0.128085 0.128 Uiso 1 1 calc R U . . .
H100 H -0.442733 0.185698 -0.098212 0.128 Uiso 1 1 calc R U . . .
Cl34 Cl -0.1765(6) 0.0917(5) 0.0233(5) 0.089(3) Uani 0.313(5) 1 d D . P B 2
Cl35 Cl -0.2893(15) 0.1102(8) -0.0768(5) 0.192(10) Uani 0.313(5) 1 d D . P B 2
Cl36 Cl -0.2560(15) 0.1864(8) 0.0616(7) 0.184(10) Uani 0.313(5) 1 d D . P B 2
C116 C -0.209(2) 0.1565(15) -0.0002(10) 0.23(3) Uani 0.313(5) 1 d D . P B 2
H92 H -0.155379 0.198280 -0.001503 0.279 Uiso 0.313(5) 1 calc R U P B 2
Cl43 Cl 0.1584(5) 0.3440(4) 0.3484(4) 0.037(2) Uani 0.228(6) 1 d D . P A 2
Cl41 Cl 0.039(3) 0.421(2) 0.3760(19) 0.062(9) Uani 0.228(6) 1 d D . P A 2
Cl42 Cl 0.156(2) 0.4602(14) 0.2937(16) 0.042(8) Uani 0.228(6) 1 d D . P A 2
C117 C 0.139(2) 0.4237(13) 0.3571(15) 0.026(8) Uani 0.228(6) 1 d D . P A 2
H93 H 0.189396 0.461096 0.397736 0.032 Uiso 0.228(6) 1 calc R U P A 2
Cl47 Cl 0.5554(10) 0.2047(5) 0.1254(7) 0.213(9) Uani 0.577(8) 1 d D . P C 2
Cl49 Cl 0.3797(6) 0.0833(7) 0.0557(6) 0.210(7) Uani 0.577(8) 1 d D . P C 2
Cl48 Cl 0.5390(11) 0.0861(13) 0.0286(9) 0.372(16) Uani 0.577(8) 1 d D . P C 2
C119 C 0.4954(14) 0.1092(13) 0.0923(14) 0.48(6) Uani 0.577(8) 1 d D . P C 2
H94 H 0.506795 0.084254 0.126076 0.576 Uiso 0.577(8) 1 calc R U P C 2
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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O00H Zn01 O00T 88.23(16) . . ?
O00H Zn01 O8 85.74(18) . . ?
O00T Zn01 O8 92.0(2) . . ?
O00H Zn01 O00L 171.70(15) . . ?
O00T Zn01 O00L 88.80(15) . . ?
O8 Zn01 O00L 86.62(17) . . ?
O00H Zn01 N011 107.06(15) . . ?
O00T Zn01 N011 162.22(16) . . ?
O8 Zn01 N011 98.0(2) . . ?
O00L Zn01 N011 77.23(16) . . ?
O00H Zn01 N012 74.21(14) . . ?
O00T Zn01 N012 90.91(16) . . ?
O8 Zn01 N012 159.64(17) . . ?
O00L Zn01 N012 113.59(14) . . ?
N011 Zn01 N012 84.81(15) . . ?
C01V O00H Zn01 122.1(3) . . ?
C02Q O00L Zn01 115.9(3) . . ?
C03P O00U C03H 104.3(5) . . ?
C049 O1 C035 103.8(5) . . ?
C01I N010 C021 118.5(4) . . ?
C025 N011 C02F 118.5(5) . . ?
C025 N011 Zn01 128.6(3) . . ?
C02F N011 Zn01 110.1(4) . . ?
C01W N012 C56 117.9(4) . . ?
C01W N012 Zn01 110.4(3) . . ?
C56 N012 Zn01 130.9(3) . . ?
C01F N013 C01R 131.0(4) . . ?
C01V N014 C01H 124.1(4) . . ?
C037 N016 C57 118.3(5) . . ?
C61 N019 C01Z 129.9(5) . . ?
C01H C120 C01L 119.3(4) . . ?
C02Q N01C C02X 125.4(5) . . ?
C62 N01D C036 118.6(5) . . ?
O00I C01F N013 124.5(5) . . ?
O00I C01F C01I 121.6(4) . . ?
N013 C01F C01I 113.9(4) . . ?
C02G C01G C01I 117.6(5) . . ?
C120 C01H C01M 121.4(4) . . ?
C120 C01H N014 120.3(4) . . ?
C01M C01H N014 118.1(4) . . ?
N010 C01I C01G 124.0(5) . . ?
N010 C01I C01F 115.9(4) . . ?
C01G C01I C01F 120.1(4) . . ?
C120 C01L C027 118.9(4) . . ?
C120 C01L C57 117.8(4) . . ?
C027 C01L C57 123.1(4) . . ?
O00D C01M C01H 118.5(4) . . ?
O00D C01M C02C 120.9(4) . . ?
C01H C01M C02C 120.4(4) . . ?
C026 C01O C02H 124.2(5) . . ?
O00F C01Q C01R 120.9(4) . . ?
O00F C01Q C02I 118.7(4) . . ?
C01R C01Q C02I 120.3(4) . . ?
C01Y C01R C01Q 120.5(4) . . ?
C01Y C01R N013 116.0(4) . . ?
C01Q C01R N013 123.2(4) . . ?
C01T C01S C56 120.1(5) . . ?
C01S C01T C01X 118.7(5) . . ?
C55 C01U C54 119.1(4) . . ?
C55 C01U C56 121.0(4) . . ?
C54 C01U C56 119.9(4) . . ?
O00H C01V N014 121.1(5) . . ?
O00H C01V C01W 119.5(4) . . ?
N014 C01V C01W 119.4(4) . . ?
N012 C01W C01X 123.6(4) . . ?
N012 C01W C01V 112.9(4) . . ?
C01X C01W C01V 123.4(4) . . ?
C01W C01X C01T 118.8(5) . . ?
C022 C01Y C01R 120.2(5) . . ?
C55 C01Z C029 120.6(5) . . ?
C55 C01Z N019 116.2(4) . . ?
C029 C01Z N019 123.0(4) . . ?
N010 C021 C68 120.8(5) . . ?
N010 C021 C02H 116.1(5) . . ?
C68 C021 C02H 123.1(5) . . ?
C01Y C022 C02D 119.1(5) . . ?
C01Y C022 C025 121.2(4) . . ?
C02D C022 C025 119.7(5) . . ?
C54 C024 C029 117.3(5) . . ?
C54 C024 C02O 121.7(5) . . ?
C029 C024 C02O 121.1(4) . . ?
N011 C025 C02K 120.8(5) . . ?
N011 C025 C022 119.4(5) . . ?
C02K C025 C022 119.7(5) . . ?
C035 C026 C01O 113.1(5) . . ?
C035 C026 C03E 122.9(5) . . ?
C01O C026 C03E 124.0(5) . . ?
C02C C027 C01L 122.9(4) . . ?
O00N C029 C01Z 120.2(5) . . ?
O00N C029 C024 119.4(5) . . ?
C01Z C029 C024 120.3(5) . . ?
C02W C02B C57 119.2(5) . . ?
C027 C02C C01M 117.0(4) . . ?
C027 C02C C02E 121.6(4) . . ?
C01M C02C C02E 121.4(4) . . ?
C02I C02D C022 122.6(5) . . ?
C02N C02E C03B 108.5(5) . . ?
C02N C02E C53 110.2(5) . . ?
C03B C02E C53 107.0(5) . . ?
C02N C02E C02C 110.6(4) . . ?
C03B C02E C02C 111.3(4) . . ?
C53 C02E C02C 109.2(4) . . ?
N011 C02F C67 123.0(5) . . ?
N011 C02F C02Q 113.8(5) . . ?
C67 C02F C02Q 123.2(5) . . ?
C01G C02G C68 119.3(5) . . ?
C045 C02H C01O 119.9(5) . . ?
C045 C02H C021 119.1(5) . . ?
C01O C02H C021 120.9(5) . . ?
C02D C02I C01Q 117.3(4) . . ?
C02D C02I C02S 121.1(5) . . ?
C01Q C02I C02S 121.6(4) . . ?
C031 C02K C025 120.4(5) . . ?
C03A C02O C50 107.9(5) . . ?
C03A C02O C024 111.8(4) . . ?
C50 C02O C024 109.2(5) . . ?
C03A C02O C038 107.6(5) . . ?
C50 C02O C038 109.5(5) . . ?
C024 C02O C038 110.7(4) . . ?
C04A N22 C03J 118.5(6) . . ?
O00L C02Q N01C 124.5(5) . . ?
O00L C02Q C02F 119.3(5) . . ?
N01C C02Q C02F 116.2(5) . . ?
C03M C02S C02R 109.5(5) . . ?
C03M C02S C02I 109.1(4) . . ?
C02R C02S C02I 112.0(4) . . ?
C03M C02S C76 107.9(5) . . ?
C02R C02S C76 107.0(5) . . ?
C02I C02S C76 111.3(4) . . ?
C02Z C02V C62 117.2(5) . . ?
C02B C02W C030 119.1(5) . . ?
C66 C02X C64 121.1(5) . . ?
C66 C02X N01C 120.7(5) . . ?
C64 C02X N01C 117.8(6) . . ?
C02V C02Z C03F 119.5(5) . . ?
C037 C030 C02W 117.7(5) . . ?
C02K C031 C67 118.9(5) . . ?
C03P N21 C03R 103.6(5) . . ?
O1 C035 C03Y 107.5(5) . . ?
O1 C035 C026 128.3(5) . . ?
C03Y C035 C026 124.2(5) . . ?
N01D C036 C03F 120.8(6) . . ?
N01D C036 C58 115.0(5) . . ?
C03F C036 C58 124.1(5) . . ?
N016 C037 C030 123.8(5) . . ?
N016 C037 C03P 114.7(5) . . ?
C030 C037 C03P 121.5(5) . . ?
C64 C03C C65 117.0(5) . . ?
C64 C03C C042 122.3(6) . . ?
C65 C03C C042 120.6(6) . . ?
C04J C03E C026 111.2(5) . . ?
C04J C03E C03N 108.1(7) . . ?
C026 C03E C03N 110.5(5) . . ?
C04J C03E C04C 112.0(9) . . ?
C026 C03E C04C 107.5(6) . . ?
C03N C03E C04C 107.6(6) . . ?
C02Z C03F C036 119.8(6) . . ?
C047 C03G C60 111.7(6) . . ?
C047 C03G C03X 109.7(6) . . ?
C60 C03G C03X 110.8(6) . . ?
C047 C03G C04F 108.0(7) . . ?
C60 C03G C04F 108.9(6) . . ?
C03X C03G C04F 107.6(6) . . ?
C03R C03H O00U 107.0(5) . . ?
C03R C03H C60 124.7(6) . . ?
O00U C03H C60 128.2(5) . . ?
N22 C03J C03O 121.4(7) . . ?
N22 C03J C03L 114.0(6) . . ?
C03O C03J C03L 124.6(6) . . ?
C66 C03L C65 118.8(6) . . ?
C66 C03L C03J 118.6(5) . . ?
C65 C03L C03J 122.5(6) . . ?
C041 C03O C03J 119.5(6) . . ?
N21 C03P O00U 115.4(6) . . ?
N21 C03P C037 127.9(6) . . ?
O00U C03P C037 116.7(5) . . ?
C03H C03R C043 121.5(6) . . ?
C03H C03R N21 109.7(6) . . ?
C043 C03R N21 128.8(6) . . ?
C045 C03Y C035 121.3(6) . . ?
C045 C03Y N20 130.0(7) . . ?
C035 C03Y N20 108.6(6) . . ?
C049 N20 C03Y 104.3(7) . . ?
C03O C041 C04D 120.0(7) . . ?
C040 C042 C03C 109.6(6) . . ?
C040 C042 C04G 107.7(7) . . ?
C03C C042 C04G 112.0(6) . . ?
C040 C042 C63 108.7(7) . . ?
C03C C042 C63 110.2(6) . . ?
C04G C042 C63 108.5(7) . . ?
C58 C043 C03R 116.4(6) . . ?
C02H C045 C03Y 117.2(6) . . ?
N20 C049 O1 115.7(6) . . ?
N20 C049 C04A 127.1(8) . . ?
O1 C049 C04A 117.2(7) . . ?
N22 C04A C04D 123.9(7) . . ?
N22 C04A C049 113.7(6) . . ?
C04D C04A C049 122.3(8) . . ?
C041 C04D C04A 116.6(8) . . ?
O7 S2 O6 115.7(3) . . ?
O7 S2 O5 114.5(3) . . ?
O6 S2 O5 113.4(2) . . ?
O7 S2 C52 104.3(3) . . ?
O6 S2 C52 103.6(2) . . ?
O5 S2 C52 103.3(3) . . ?
F4 C52 F5 107.8(5) . . ?
F4 C52 F6 107.6(4) . . ?
F5 C52 F6 107.8(4) . . ?
F4 C52 S2 111.6(4) . . ?
F5 C52 S2 111.1(4) . . ?
F6 C52 S2 110.7(4) . . ?
N012 C56 C01S 120.9(4) . . ?
N012 C56 C01U 118.7(4) . . ?
C01S C56 C01U 120.3(4) . . ?
C024 C54 C01U 122.8(5) . . ?
C01U C55 C01Z 119.6(5) . . ?
N016 C57 C02B 121.8(5) . . ?
N016 C57 C01L 114.9(4) . . ?
C02B C57 C01L 123.2(5) . . ?
O00O C61 N019 125.2(5) . . ?
O00O C61 C62 120.8(5) . . ?
N019 C61 C62 114.0(5) . . ?
C043 C58 C59 120.2(6) . . ?
C043 C58 C036 118.4(6) . . ?
C59 C58 C036 121.4(5) . . ?
C03L C65 C03C 123.0(6) . . ?
O00R C64 C03C 120.4(5) . . ?
O00R C64 C02X 119.2(5) . . ?
C03C C64 C02X 120.4(6) . . ?
C02F C67 C031 118.3(5) . . ?
N01D C62 C02V 124.0(5) . . ?
N01D C62 C61 116.1(5) . . ?
C02V C62 C61 119.9(5) . . ?
C60 C59 C58 124.5(6) . . ?
C03H C60 C59 112.6(5) . . ?
C03H C60 C03G 122.4(6) . . ?
C59 C60 C03G 125.0(5) . . ?
C02X C66 C03L 119.7(5) . . ?
C02G C68 C021 119.7(5) . . ?
Cl5 C101 Cl9 108.8(7) . . ?
Cl5 C101 Cl1 111.2(6) . . ?
Cl9 C101 Cl1 108.7(6) . . ?
O18 S3 O16 115.4(3) . . ?
O18 S3 O17 111.9(4) . . ?
O16 S3 O17 115.8(3) . . ?
O18 S3 C103 106.6(4) . . ?
O16 S3 C103 103.9(3) . . ?
O17 S3 C103 101.5(3) . . ?
F7 C103 F8 108.3(6) . . ?
F7 C103 F9 108.7(6) . . ?
F8 C103 F9 106.2(6) . . ?
F7 C103 S3 112.7(5) . . ?
F8 C103 S3 111.2(5) . . ?
F9 C103 S3 109.5(5) . . ?
Cl13 C105 Cl14 111.7(7) . . ?
Cl13 C105 Cl15 105.9(8) . . ?
Cl14 C105 Cl15 110.1(8) . . ?
Cl16 C106 Cl17 110.4(3) . . ?
Cl16 C106 Cl18 110.3(3) . . ?
Cl17 C106 Cl18 109.6(3) . . ?
Cl27 C111 Cl26 114.3(4) . . ?
Cl27 C111 Cl25 109.9(4) . . ?
Cl26 C111 Cl25 110.0(4) . . ?
C112 Cl29 Cl29 113.5(6) . 2_556 ?
Cl30 C112 Cl29 109.5(9) . . ?
Cl30 C112 Cl28 104.6(9) . . ?
Cl29 C112 Cl28 100.2(10) . . ?
Cl32 C113 Cl31 102.7(11) . . ?
Cl32 C113 Cl33 113.5(11) . . ?
Cl31 C113 Cl33 96.0(9) . . ?
Cl35 C116 Cl34 105.8(14) . . ?
Cl35 C116 Cl36 113.0(15) . . ?
Cl34 C116 Cl36 102.9(12) . . ?
Cl41 C117 Cl43 115.9(15) . . ?
Cl41 C117 Cl42 113.9(15) . . ?
Cl43 C117 Cl42 112.8(14) . . ?
Cl48 C119 Cl49 105.9(15) . . ?
Cl48 C119 Cl47 102.4(14) . . ?
Cl49 C119 Cl47 112.8(16) . . ?
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
Zn01 O00H 2.031(3) . ?
Zn01 O00T 2.089(4) . ?
Zn01 O8 2.091(4) . ?
Zn01 O00L 2.099(4) . ?
Zn01 N011 2.212(5) . ?
Zn01 N012 2.350(4) . ?
O00D C01M 1.384(6) . ?
O00F C01Q 1.361(6) . ?
O00H C01V 1.234(6) . ?
O00I C01F 1.248(6) . ?
O00L C02Q 1.243(7) . ?
O00N C029 1.369(6) . ?
O00O C61 1.240(7) . ?
O00R C64 1.366(8) . ?
O00U C03P 1.364(7) . ?
O00U C03H 1.386(7) . ?
O1 C049 1.372(10) . ?
O1 C035 1.384(7) . ?
N010 C01I 1.332(6) . ?
N010 C021 1.350(7) . ?
N011 C025 1.346(7) . ?
N011 C02F 1.355(7) . ?
N012 C01W 1.348(6) . ?
N012 C56 1.360(6) . ?
N013 C01F 1.346(6) . ?
N013 C01R 1.427(6) . ?
N014 C01V 1.342(6) . ?
N014 C01H 1.427(6) . ?
N016 C037 1.340(7) . ?
N016 C57 1.342(7) . ?
N019 C61 1.351(7) . ?
N019 C01Z 1.420(7) . ?
C120 C01H 1.384(6) . ?
C120 C01L 1.394(7) . ?
N01C C02Q 1.339(7) . ?
N01C C02X 1.423(7) . ?
N01D C62 1.342(7) . ?
N01D C036 1.346(7) . ?
C01F C01I 1.494(7) . ?
C01G C02G 1.381(8) . ?
C01G C01I 1.390(7) . ?
C01H C01M 1.391(6) . ?
C01L C027 1.396(7) . ?
C01L C57 1.488(7) . ?
C01M C02C 1.407(7) . ?
C01O C026 1.398(7) . ?
C01O C02H 1.415(7) . ?
C01Q C01R 1.409(7) . ?
C01Q C02I 1.410(7) . ?
C01R C01Y 1.388(7) . ?
C01S C01T 1.382(7) . ?
C01S C56 1.400(7) . ?
C01T C01X 1.384(7) . ?
C01U C55 1.388(7) . ?
C01U C54 1.403(7) . ?
C01U C56 1.482(6) . ?
C01V C01W 1.508(7) . ?
C01W C01X 1.380(7) . ?
C01Y C022 1.381(7) . ?
C01Z C55 1.395(7) . ?
C01Z C029 1.404(7) . ?
C021 C68 1.398(7) . ?
C021 C02H 1.483(7) . ?
C022 C02D 1.401(7) . ?
C022 C025 1.482(7) . ?
C024 C54 1.387(7) . ?
C024 C029 1.416(7) . ?
C024 C02O 1.543(7) . ?
C025 C02K 1.400(8) . ?
C026 C035 1.390(8) . ?
C026 C03E 1.526(8) . ?
C027 C02C 1.393(7) . ?
C02B C02W 1.391(7) . ?
C02B C57 1.394(7) . ?
C02C C02E 1.539(6) . ?
C02D C02I 1.393(7) . ?
C02E C02N 1.523(7) . ?
C02E C03B 1.535(7) . ?
C02E C53 1.538(7) . ?
C02F C67 1.377(8) . ?
C02F C02Q 1.498(8) . ?
C02G C68 1.385(8) . ?
C02H C045 1.383(8) . ?
C02I C02S 1.535(7) . ?
C02K C031 1.363(8) . ?
C02O C03A 1.518(8) . ?
C02O C50 1.540(8) . ?
C02O C038 1.547(8) . ?
N22 C04A 1.333(10) . ?
N22 C03J 1.338(8) . ?
C02R C02S 1.532(8) . ?
C02S C03M 1.531(8) . ?
C02S C76 1.540(8) . ?
C02V C02Z 1.386(9) . ?
C02V C62 1.391(7) . ?
C02W C030 1.394(8) . ?
C02X C66 1.373(9) . ?
C02X C64 1.418(8) . ?
C02Z C03F 1.387(9) . ?
C030 C037 1.385(8) . ?
C031 C67 1.397(9) . ?
N21 C03P 1.306(8) . ?
N21 C03R 1.401(8) . ?
C035 C03Y 1.389(9) . ?
C036 C03F 1.398(8) . ?
C036 C58 1.487(8) . ?
C037 C03P 1.464(8) . ?
C03C C64 1.391(9) . ?
C03C C65 1.404(10) . ?
C03C C042 1.538(8) . ?
C03E C04J 1.501(11) . ?
C03E C03N 1.530(9) . ?
C03E C04C 1.530(11) . ?
C03G C047 1.520(9) . ?
C03G C60 1.521(8) . ?
C03G C03X 1.527(9) . ?
C03G C04F 1.559(12) . ?
C03H C03R 1.380(9) . ?
C03H C60 1.388(8) . ?
C03J C03O 1.396(9) . ?
C03J C03L 1.483(10) . ?
C03L C66 1.391(8) . ?
C03L C65 1.397(8) . ?
C03O C041 1.374(11) . ?
C03R C043 1.392(9) . ?
C03Y C045 1.387(9) . ?
C03Y N20 1.405(9) . ?
N20 C049 1.291(10) . ?
C040 C042 1.507(10) . ?
C041 C04D 1.387(10) . ?
C042 C04G 1.546(11) . ?
C042 C63 1.554(13) . ?
C043 C58 1.392(9) . ?
C049 C04A 1.465(9) . ?
C04A C04D 1.399(10) . ?
S2 O7 1.435(4) . ?
S2 O6 1.443(4) . ?
S2 O5 1.447(4) . ?
S2 C52 1.826(5) . ?
F4 C52 1.329(6) . ?
F5 C52 1.332(6) . ?
F6 C52 1.338(6) . ?
C61 C62 1.497(8) . ?
C58 C59 1.404(9) . ?
C59 C60 1.400(9) . ?
Cl1 C101 1.774(9) . ?
Cl5 C101 1.731(10) . ?
Cl9 C101 1.750(11) . ?
S3 O18 1.405(5) . ?
S3 O16 1.450(5) . ?
S3 O17 1.471(5) . ?
S3 C103 1.792(7) . ?
Cl13 C105 1.700(11) . ?
Cl14 C105 1.712(12) . ?
F7 C103 1.306(8) . ?
F8 C103 1.347(8) . ?
F9 C103 1.352(8) . ?
Cl15 C105 1.779(15) . ?
Cl16 C106 1.752(6) . ?
Cl17 C106 1.759(6) . ?
Cl18 C106 1.759(6) . ?
Cl25 C111 1.759(7) . ?
Cl26 C111 1.756(7) . ?
Cl27 C111 1.752(7) . ?
Cl28 C112 1.874(17) . ?
Cl29 C112 1.826(16) . ?
Cl29 Cl29 2.292(16) 2_556 ?
Cl30 C112 1.756(13) . ?
Cl31 C113 1.813(16) . ?
Cl32 C113 1.758(18) . ?
Cl33 C113 1.869(16) . ?
O19 C114 1.409(10) . ?
O20 C115 1.430(15) . ?
Cl34 C116 1.70(2) . ?
Cl35 C116 1.70(2) . ?
Cl36 C116 1.742(18) . ?
Cl43 C117 1.716(18) . ?
Cl41 C117 1.713(18) . ?
Cl42 C117 1.730(18) . ?
Cl47 C119 1.73(2) . ?
Cl49 C119 1.71(2) . ?
Cl48 C119 1.71(2) . ?
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
C01R N013 C01F O00I -0.3(9) . . . . ?
C01R N013 C01F C01I -179.6(5) . . . . ?
C01L C120 C01H C01M -0.4(7) . . . . ?
C01L C120 C01H N014 175.6(4) . . . . ?
C01V N014 C01H C120 30.2(7) . . . . ?
C01V N014 C01H C01M -153.7(5) . . . . ?
C021 N010 C01I C01G 0.9(7) . . . . ?
C021 N010 C01I C01F 179.2(4) . . . . ?
C02G C01G C01I N010 1.4(8) . . . . ?
C02G C01G C01I C01F -176.9(5) . . . . ?
O00I C01F C01I N010 167.1(5) . . . . ?
N013 C01F C01I N010 -13.5(6) . . . . ?
O00I C01F C01I C01G -14.4(7) . . . . ?
N013 C01F C01I C01G 164.9(5) . . . . ?
C01H C120 C01L C027 -1.2(7) . . . . ?
C01H C120 C01L C57 -176.6(5) . . . . ?
C120 C01H C01M O00D 178.8(4) . . . . ?
N014 C01H C01M O00D 2.7(7) . . . . ?
C120 C01H C01M C02C 3.1(7) . . . . ?
N014 C01H C01M C02C -172.9(4) . . . . ?
O00F C01Q C01R C01Y -174.8(5) . . . . ?
C02I C01Q C01R C01Y 1.4(8) . . . . ?
O00F C01Q C01R N013 -1.4(8) . . . . ?
C02I C01Q C01R N013 174.8(5) . . . . ?
C01F N013 C01R C01Y -152.6(5) . . . . ?
C01F N013 C01R C01Q 33.7(8) . . . . ?
C56 C01S C01T C01X 1.3(8) . . . . ?
Zn01 O00H C01V N014 -171.3(4) . . . . ?
Zn01 O00H C01V C01W 8.9(6) . . . . ?
C01H N014 C01V O00H 9.6(8) . . . . ?
C01H N014 C01V C01W -170.6(4) . . . . ?
C56 N012 C01W C01X 1.0(7) . . . . ?
Zn01 N012 C01W C01X -170.5(4) . . . . ?
C56 N012 C01W C01V 178.8(4) . . . . ?
Zn01 N012 C01W C01V 7.3(5) . . . . ?
O00H C01V C01W N012 -10.9(7) . . . . ?
N014 C01V C01W N012 169.3(4) . . . . ?
O00H C01V C01W C01X 166.9(5) . . . . ?
N014 C01V C01W C01X -12.9(8) . . . . ?
N012 C01W C01X C01T 0.2(8) . . . . ?
C01V C01W C01X C01T -177.4(5) . . . . ?
C01S C01T C01X C01W -1.3(8) . . . . ?
C01Q C01R C01Y C022 -0.3(8) . . . . ?
N013 C01R C01Y C022 -174.2(5) . . . . ?
C61 N019 C01Z C55 -150.2(5) . . . . ?
C61 N019 C01Z C029 35.0(9) . . . . ?
C01I N010 C021 C68 -2.5(8) . . . . ?
C01I N010 C021 C02H 179.2(5) . . . . ?
C01R C01Y C022 C02D -0.9(8) . . . . ?
C01R C01Y C022 C025 -179.1(5) . . . . ?
C02F N011 C025 C02K -1.7(7) . . . . ?
Zn01 N011 C025 C02K 157.5(4) . . . . ?
C02F N011 C025 C022 175.7(4) . . . . ?
Zn01 N011 C025 C022 -25.1(7) . . . . ?
C01Y C022 C025 N011 -43.0(7) . . . . ?
C02D C022 C025 N011 138.7(5) . . . . ?
C01Y C022 C025 C02K 134.5(6) . . . . ?
C02D C022 C025 C02K -43.8(7) . . . . ?
C02H C01O C026 C035 1.1(8) . . . . ?
C02H C01O C026 C03E -177.5(6) . . . . ?
C120 C01L C027 C02C 0.3(8) . . . . ?
C57 C01L C027 C02C 175.4(5) . . . . ?
C55 C01Z C029 O00N -171.5(5) . . . . ?
N019 C01Z C029 O00N 3.1(8) . . . . ?
C55 C01Z C029 C024 4.9(8) . . . . ?
N019 C01Z C029 C024 179.5(5) . . . . ?
C54 C024 C029 O00N 170.5(5) . . . . ?
C02O C024 C029 O00N -9.6(7) . . . . ?
C54 C024 C029 C01Z -5.9(7) . . . . ?
C02O C024 C029 C01Z 174.0(5) . . . . ?
C01L C027 C02C C01M 2.3(7) . . . . ?
C01L C027 C02C C02E -176.0(5) . . . . ?
O00D C01M C02C C027 -179.5(4) . . . . ?
C01H C01M C02C C027 -4.0(7) . . . . ?
O00D C01M C02C C02E -1.2(7) . . . . ?
C01H C01M C02C C02E 174.3(4) . . . . ?
C01Y C022 C02D C02I 0.9(8) . . . . ?
C025 C022 C02D C02I 179.3(5) . . . . ?
C027 C02C C02E C02N -117.6(5) . . . . ?
C01M C02C C02E C02N 64.1(6) . . . . ?
C027 C02C C02E C03B 3.1(7) . . . . ?
C01M C02C C02E C03B -175.1(5) . . . . ?
C027 C02C C02E C53 120.9(5) . . . . ?
C01M C02C C02E C53 -57.3(6) . . . . ?
C025 N011 C02F C67 3.2(8) . . . . ?
Zn01 N011 C02F C67 -159.6(4) . . . . ?
C025 N011 C02F C02Q -177.5(4) . . . . ?
Zn01 N011 C02F C02Q 19.7(5) . . . . ?
C01I C01G C02G C68 -2.0(8) . . . . ?
C026 C01O C02H C045 -0.3(10) . . . . ?
C026 C01O C02H C021 -179.7(5) . . . . ?
N010 C021 C02H C045 -1.1(9) . . . . ?
C68 C021 C02H C045 -179.4(8) . . . . ?
N010 C021 C02H C01O 178.3(5) . . . . ?
C68 C021 C02H C01O 0.0(9) . . . . ?
C022 C02D C02I C01Q 0.2(8) . . . . ?
C022 C02D C02I C02S -179.7(5) . . . . ?
O00F C01Q C02I C02D 175.0(5) . . . . ?
C01R C01Q C02I C02D -1.3(7) . . . . ?
O00F C01Q C02I C02S -5.2(7) . . . . ?
C01R C01Q C02I C02S 178.6(5) . . . . ?
N011 C025 C02K C031 -0.8(8) . . . . ?
C022 C025 C02K C031 -178.2(5) . . . . ?
C54 C024 C02O C03A 1.7(7) . . . . ?
C029 C024 C02O C03A -178.2(5) . . . . ?
C54 C024 C02O C50 121.0(5) . . . . ?
C029 C024 C02O C50 -58.9(6) . . . . ?
C54 C024 C02O C038 -118.3(5) . . . . ?
C029 C024 C02O C038 61.7(7) . . . . ?
Zn01 O00L C02Q N01C -170.0(4) . . . . ?
Zn01 O00L C02Q C02F 10.0(6) . . . . ?
C02X N01C C02Q O00L 8.9(9) . . . . ?
C02X N01C C02Q C02F -171.0(5) . . . . ?
N011 C02F C02Q O00L -21.1(7) . . . . ?
C67 C02F C02Q O00L 158.2(5) . . . . ?
N011 C02F C02Q N01C 158.8(5) . . . . ?
C67 C02F C02Q N01C -21.9(8) . . . . ?
C02D C02I C02S C03M 115.8(6) . . . . ?
C01Q C02I C02S C03M -64.1(7) . . . . ?
C02D C02I C02S C02R -122.9(5) . . . . ?
C01Q C02I C02S C02R 57.2(7) . . . . ?
C02D C02I C02S C76 -3.2(7) . . . . ?
C01Q C02I C02S C76 176.9(5) . . . . ?
C57 C02B C02W C030 -0.8(8) . . . . ?
C02Q N01C C02X C66 36.5(8) . . . . ?
C02Q N01C C02X C64 -150.4(5) . . . . ?
C62 C02V C02Z C03F -0.1(9) . . . . ?
C02B C02W C030 C037 -2.2(9) . . . . ?
C025 C02K C031 C67 1.8(9) . . . . ?
C049 O1 C035 C03Y -0.6(10) . . . . ?
C049 O1 C035 C026 -178.8(8) . . . . ?
C01O C026 C035 O1 177.4(6) . . . . ?
C03E C026 C035 O1 -3.9(10) . . . . ?
C01O C026 C035 C03Y -0.5(10) . . . . ?
C03E C026 C035 C03Y 178.2(8) . . . . ?
C62 N01D C036 C03F -1.9(9) . . . . ?
C62 N01D C036 C58 178.4(6) . . . . ?
C57 N016 C037 C030 -0.8(11) . . . . ?
C57 N016 C037 C03P -180.0(6) . . . . ?
C02W C030 C037 N016 3.1(11) . . . . ?
C02W C030 C037 C03P -177.7(7) . . . . ?
C035 C026 C03E C04J 171.5(8) . . . . ?
C01O C026 C03E C04J -10.0(10) . . . . ?
C035 C026 C03E C03N 51.5(8) . . . . ?
C01O C026 C03E C03N -130.0(6) . . . . ?
C035 C026 C03E C04C -65.6(8) . . . . ?
C01O C026 C03E C04C 112.9(7) . . . . ?
C02V C02Z C03F C036 -1.5(10) . . . . ?
N01D C036 C03F C02Z 2.6(11) . . . . ?
C58 C036 C03F C02Z -177.8(7) . . . . ?
C03P O00U C03H C03R -1.0(9) . . . . ?
C03P O00U C03H C60 175.6(8) . . . . ?
C04A N22 C03J C03O 1.1(14) . . . . ?
C04A N22 C03J C03L -178.7(9) . . . . ?
N22 C03J C03L C66 11.8(11) . . . . ?
C03O C03J C03L C66 -168.0(7) . . . . ?
N22 C03J C03L C65 -163.1(8) . . . . ?
C03O C03J C03L C65 17.1(12) . . . . ?
N22 C03J C03O C041 0.7(13) . . . . ?
C03L C03J C03O C041 -179.5(8) . . . . ?
C03R N21 C03P O00U -1.1(11) . . . . ?
C03R N21 C03P C037 178.4(9) . . . . ?
C03H O00U C03P N21 1.4(10) . . . . ?
C03H O00U C03P C037 -178.2(7) . . . . ?
N016 C037 C03P N21 -11.6(13) . . . . ?
C030 C037 C03P N21 169.2(9) . . . . ?
N016 C037 C03P O00U 167.9(7) . . . . ?
C030 C037 C03P O00U -11.3(12) . . . . ?
O00U C03H C03R C043 179.0(9) . . . . ?
C60 C03H C03R C043 2.2(15) . . . . ?
O00U C03H C03R N21 0.4(10) . . . . ?
C60 C03H C03R N21 -176.4(8) . . . . ?
C03P N21 C03R C03H 0.3(11) . . . . ?
C03P N21 C03R C043 -178.1(11) . . . . ?
O1 C035 C03Y C045 -179.3(10) . . . . ?
C026 C035 C03Y C045 -0.9(15) . . . . ?
O1 C035 C03Y N20 0.7(12) . . . . ?
C026 C035 C03Y N20 179.1(9) . . . . ?
C045 C03Y N20 C049 179.4(13) . . . . ?
C035 C03Y N20 C049 -0.6(14) . . . . ?
C03J C03O C041 C04D -0.2(14) . . . . ?
C64 C03C C042 C040 -60.7(10) . . . . ?
C65 C03C C042 C040 115.2(8) . . . . ?
C64 C03C C042 C04G 179.8(8) . . . . ?
C65 C03C C042 C04G -4.3(11) . . . . ?
C64 C03C C042 C63 58.9(8) . . . . ?
C65 C03C C042 C63 -125.2(7) . . . . ?
C03H C03R C043 C58 -1.7(14) . . . . ?
N21 C03R C043 C58 176.6(10) . . . . ?
C01O C02H C045 C03Y -1.2(14) . . . . ?
C021 C02H C045 C03Y 178.2(9) . . . . ?
C035 C03Y C045 C02H 1.8(17) . . . . ?
N20 C03Y C045 C02H -178.2(12) . . . . ?
C03Y N20 C049 O1 0.2(16) . . . . ?
C03Y N20 C049 C04A -176.7(12) . . . . ?
C035 O1 C049 N20 0.2(14) . . . . ?
C035 O1 C049 C04A 177.5(9) . . . . ?
C03J N22 C04A C04D -3.5(17) . . . . ?
C03J N22 C04A C049 177.2(10) . . . . ?
N20 C049 C04A N22 -6(2) . . . . ?
O1 C049 C04A N22 177.0(10) . . . . ?
N20 C049 C04A C04D 174.5(13) . . . . ?
O1 C049 C04A C04D -2.4(17) . . . . ?
C03O C041 C04D C04A -2.0(15) . . . . ?
N22 C04A C04D C041 3.9(17) . . . . ?
C049 C04A C04D C041 -176.8(11) . . . . ?
O7 S2 C52 F4 -59.9(4) . . . . ?
O6 S2 C52 F4 178.6(4) . . . . ?
O5 S2 C52 F4 60.1(4) . . . . ?
O7 S2 C52 F5 60.5(4) . . . . ?
O6 S2 C52 F5 -60.9(4) . . . . ?
O5 S2 C52 F5 -179.5(4) . . . . ?
O7 S2 C52 F6 -179.8(4) . . . . ?
O6 S2 C52 F6 58.8(4) . . . . ?
O5 S2 C52 F6 -59.7(4) . . . . ?
C01W N012 C56 C01S -1.0(7) . . . . ?
Zn01 N012 C56 C01S 168.4(4) . . . . ?
C01W N012 C56 C01U 179.5(4) . . . . ?
Zn01 N012 C56 C01U -11.0(7) . . . . ?
C01T C01S C56 N012 -0.1(8) . . . . ?
C01T C01S C56 C01U 179.3(5) . . . . ?
C55 C01U C56 N012 -40.8(7) . . . . ?
C54 C01U C56 N012 139.3(5) . . . . ?
C55 C01U C56 C01S 139.7(5) . . . . ?
C54 C01U C56 C01S -40.2(7) . . . . ?
C029 C024 C54 C01U 1.8(7) . . . . ?
C02O C024 C54 C01U -178.1(5) . . . . ?
C55 C01U C54 C024 3.5(8) . . . . ?
C56 C01U C54 C024 -176.6(5) . . . . ?
C54 C01U C55 C01Z -4.7(7) . . . . ?
C56 C01U C55 C01Z 175.5(5) . . . . ?
C029 C01Z C55 C01U 0.5(8) . . . . ?
N019 C01Z C55 C01U -174.4(5) . . . . ?
C037 N016 C57 C02B -2.5(9) . . . . ?
C037 N016 C57 C01L 174.9(6) . . . . ?
C02W C02B C57 N016 3.3(8) . . . . ?
C02W C02B C57 C01L -173.8(5) . . . . ?
C120 C01L C57 N016 -2.4(7) . . . . ?
C027 C01L C57 N016 -177.6(5) . . . . ?
C120 C01L C57 C02B 175.0(5) . . . . ?
C027 C01L C57 C02B -0.2(8) . . . . ?
C01Z N019 C61 O00O -3.7(9) . . . . ?
C01Z N019 C61 C62 175.3(5) . . . . ?
C03R C043 C58 C59 0.7(13) . . . . ?
C03R C043 C58 C036 -177.6(8) . . . . ?
N01D C036 C58 C043 11.0(10) . . . . ?
C03F C036 C58 C043 -168.6(8) . . . . ?
N01D C036 C58 C59 -167.2(6) . . . . ?
C03F C036 C58 C59 13.2(11) . . . . ?
C66 C03L C65 C03C 1.0(11) . . . . ?
C03J C03L C65 C03C 175.9(7) . . . . ?
C64 C03C C65 C03L 0.6(11) . . . . ?
C042 C03C C65 C03L -175.5(7) . . . . ?
C65 C03C C64 O00R -178.6(6) . . . . ?
C042 C03C C64 O00R -2.6(10) . . . . ?
C65 C03C C64 C02X -1.9(9) . . . . ?
C042 C03C C64 C02X 174.1(6) . . . . ?
C66 C02X C64 O00R 178.3(5) . . . . ?
N01C C02X C64 O00R 5.3(8) . . . . ?
C66 C02X C64 C03C 1.6(9) . . . . ?
N01C C02X C64 C03C -171.4(5) . . . . ?
N011 C02F C67 C031 -2.2(8) . . . . ?
C02Q C02F C67 C031 178.5(5) . . . . ?
C02K C031 C67 C02F -0.3(9) . . . . ?
C036 N01D C62 C02V 0.3(9) . . . . ?
C036 N01D C62 C61 -179.1(5) . . . . ?
C02Z C02V C62 N01D 0.8(9) . . . . ?
C02Z C02V C62 C61 -179.9(5) . . . . ?
O00O C61 C62 N01D 174.4(5) . . . . ?
N019 C61 C62 N01D -4.6(7) . . . . ?
O00O C61 C62 C02V -5.0(8) . . . . ?
N019 C61 C62 C02V 176.0(5) . . . . ?
C043 C58 C59 C60 -0.1(12) . . . . ?
C036 C58 C59 C60 178.1(7) . . . . ?
C03R C03H C60 C59 -1.5(11) . . . . ?
O00U C03H C60 C59 -177.6(7) . . . . ?
C03R C03H C60 C03G 176.9(8) . . . . ?
O00U C03H C60 C03G 0.8(12) . . . . ?
C58 C59 C60 C03H 0.4(10) . . . . ?
C58 C59 C60 C03G -177.9(7) . . . . ?
C047 C03G C60 C03H -178.3(8) . . . . ?
C03X C03G C60 C03H 59.1(9) . . . . ?
C04F C03G C60 C03H -59.1(9) . . . . ?
C047 C03G C60 C59 -0.1(10) . . . . ?
C03X C03G C60 C59 -122.8(7) . . . . ?
C04F C03G C60 C59 119.1(8) . . . . ?
C64 C02X C66 C03L 0.1(9) . . . . ?
N01C C02X C66 C03L 172.9(6) . . . . ?
C65 C03L C66 C02X -1.4(10) . . . . ?
C03J C03L C66 C02X -176.5(6) . . . . ?
C01G C02G C68 C021 0.5(9) . . . . ?
N010 C021 C68 C02G 1.8(9) . . . . ?
C02H C021 C68 C02G -180.0(6) . . . . ?
O18 S3 C103 F7 -58.7(6) . . . . ?
O16 S3 C103 F7 179.0(5) . . . . ?
O17 S3 C103 F7 58.5(6) . . . . ?
O18 S3 C103 F8 179.6(5) . . . . ?
O16 S3 C103 F8 57.2(6) . . . . ?
O17 S3 C103 F8 -63.3(6) . . . . ?
O18 S3 C103 F9 62.5(6) . . . . ?
O16 S3 C103 F9 -59.8(6) . . . . ?
O17 S3 C103 F9 179.7(5) . . . . ?
Cl29 Cl29 C112 Cl30 11.5(13) 2_556 . . . ?
Cl29 Cl29 C112 Cl28 121.1(6) 2_556 . . . ?
