#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:49:56 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257683 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/98/7059854.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_7059854
loop_
_publ_author_name
'Petrus, Rafał'
'Utko, Józef'
'Sobota, Piotr'
_publ_section_title
;
 Structural analysis and catalytic activity of tetranuclear metal
 carboxylate clusters with a [KZn3(μ3-OH)(OOCCPh3)6] or
 [Zn4(μ4-O)(OOCCPh3)6] central motif
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13771
_journal_page_last               13780
_journal_paper_doi               10.1039/D0NJ02540B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C124 H96 N2 O13 Zn4, 5(C2 H3 N)'
_chemical_formula_sum            'C134 H111 N7 O13 Zn4'
_chemical_formula_weight         2288.77
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-04-14 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                92.10(3)
_cell_angle_beta                 97.87(3)
_cell_angle_gamma                112.25(3)
_cell_formula_units_Z            2
_cell_length_a                   13.610(3)
_cell_length_b                   15.338(4)
_cell_length_c                   29.649(8)
_cell_measurement_reflns_used    17275
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9922
_cell_measurement_theta_min      2.7938
_cell_volume                     5648(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'KUMA KM4 CCD κ-geometry diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            49124
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.799
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       needle
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         24365
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0539
_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)+(0.0635P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14784
_reflns_number_total             24365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02540b2.cif
_cod_data_source_block           3
_cod_depositor_comments
;Adding full bibliography for 7059852--7059854.cif.

 Adding full bibliography for 7059852--7059854.cif.
;
_cod_database_code               7059854
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.724
_shelx_estimated_absorpt_t_max   0.899
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
Zn1 Zn 0.66503(3) 0.28256(3) 0.23866(2) 0.01889(10) Uani 1 1 d . . . . .
Zn2 Zn 0.89984(3) 0.43919(3) 0.22975(2) 0.01781(10) Uani 1 1 d . . . . .
Zn3 Zn 0.78481(3) 0.46674(3) 0.31060(2) 0.01860(10) Uani 1 1 d . . . . .
Zn4 Zn 0.69595(3) 0.49343(3) 0.21092(2) 0.01754(10) Uani 1 1 d . . . . .
O01 O 0.76234(17) 0.42304(16) 0.24705(8) 0.0186(5) Uani 1 1 d . . . . .
O11 O 0.73160(18) 0.25654(17) 0.18308(8) 0.0220(6) Uani 1 1 d . . . . .
O12 O 0.91032(18) 0.33424(17) 0.19509(8) 0.0221(6) Uani 1 1 d . . . . .
C01 C 0.8232(3) 0.2657(2) 0.17673(12) 0.0183(8) Uani 1 1 d . . . . .
C02 C 0.8368(3) 0.1855(2) 0.14834(12) 0.0200(8) Uani 1 1 d . . . . .
C1A C 0.9146(3) 0.2206(3) 0.11409(12) 0.0220(8) Uani 1 1 d . . . . .
C2A C 0.9563(3) 0.1611(3) 0.09481(13) 0.0276(9) Uani 1 1 d . . . . .
H2A H 0.9400 0.0998 0.1047 0.033 Uiso 1 1 calc R U . . .
C3A C 1.0208(3) 0.1887(3) 0.06160(14) 0.0320(10) Uani 1 1 d . . . . .
H3A H 1.0483 0.1464 0.0491 0.038 Uiso 1 1 calc R U . . .
C4A C 1.0453(3) 0.2767(3) 0.04655(14) 0.0345(10) Uani 1 1 d . . . . .
H4A H 1.0912 0.2965 0.0243 0.041 Uiso 1 1 calc R U . . .
CA C 1.0023(3) 0.3363(3) 0.06430(13) 0.0312(9) Uani 1 1 d . . . . .
H5A H 1.0174 0.3969 0.0535 0.037 Uiso 1 1 calc R U . . .
C6A C 0.9375(3) 0.3087(3) 0.09761(12) 0.0221(8) Uani 1 1 d . . . . .
H6A H 0.9084 0.3505 0.1093 0.027 Uiso 1 1 calc R U . . .
C1B C 0.8765(3) 0.1354(2) 0.18700(12) 0.0214(8) Uani 1 1 d . . . . .
C2B C 0.8040(3) 0.0885(2) 0.21544(12) 0.0224(8) Uani 1 1 d . . . . .
H2B H 0.7322 0.0853 0.2094 0.027 Uiso 1 1 calc R U . . .
C3B C 0.8346(3) 0.0467(3) 0.25225(13) 0.0278(9) Uani 1 1 d . . . . .
H3B H 0.7841 0.0148 0.2713 0.033 Uiso 1 1 calc R U . . .
C4B C 0.9391(3) 0.0512(3) 0.26139(14) 0.0328(10) Uani 1 1 d . . . . .
H4B H 0.9600 0.0205 0.2860 0.039 Uiso 1 1 calc R U . . .
C5B C 1.0121(3) 0.1005(3) 0.23453(14) 0.0352(10) Uani 1 1 d . . . . .
H5B H 1.0843 0.1052 0.2412 0.042 Uiso 1 1 calc R U . . .
C6B C 0.9821(3) 0.1435(3) 0.19774(13) 0.0286(9) Uani 1 1 d . . . . .
H6B H 1.0340 0.1786 0.1799 0.034 Uiso 1 1 calc R U . . .
C1C C 0.7289(3) 0.1190(3) 0.11939(12) 0.0204(8) Uani 1 1 d . . . . .
C2C C 0.6631(3) 0.1564(3) 0.09375(13) 0.0283(9) Uani 1 1 d . . . . .
H2C H 0.6815 0.2229 0.0965 0.034 Uiso 1 1 calc R U . . .
C3C C 0.5714(3) 0.0983(3) 0.06445(13) 0.0331(10) Uani 1 1 d . . . . .
H3C H 0.5273 0.1252 0.0475 0.040 Uiso 1 1 calc R U . . .
C4C C 0.5433(3) 0.0024(3) 0.05955(14) 0.0375(11) Uani 1 1 d . . . . .
H4C H 0.4802 -0.0373 0.0394 0.045 Uiso 1 1 calc R U . . .
C5C C 0.6082(3) -0.0361(3) 0.08445(14) 0.0347(10) Uani 1 1 d . . . . .
H5C H 0.5900 -0.1025 0.0811 0.042 Uiso 1 1 calc R U . . .
C6C C 0.6998(3) 0.0220(3) 0.11421(13) 0.0252(8) Uani 1 1 d . . . . .
H6C H 0.7431 -0.0052 0.1313 0.030 Uiso 1 1 calc R U . . .
O21 O 0.58702(18) 0.28947(17) 0.29410(8) 0.0212(6) Uani 1 1 d . . . . .
O22 O 0.71290(18) 0.37896(17) 0.35221(8) 0.0205(5) Uani 1 1 d . . . . .
C03 C 0.6235(3) 0.3114(3) 0.33570(12) 0.0210(8) Uani 1 1 d . . . . .
C04 C 0.5628(3) 0.2491(2) 0.37063(12) 0.0211(8) Uani 1 1 d . . . . .
C1D C 0.6102(3) 0.1717(3) 0.37099(13) 0.0258(9) Uani 1 1 d . . . . .
C2D C 0.7090(3) 0.1878(3) 0.39858(13) 0.0289(9) Uani 1 1 d . . . . .
H2D H 0.7437 0.2437 0.4190 0.035 Uiso 1 1 calc R U . . .
C3D C 0.7561(3) 0.1221(3) 0.39613(15) 0.0379(11) Uani 1 1 d . . . . .
H3D H 0.8224 0.1329 0.4152 0.045 Uiso 1 1 calc R U . . .
C4D C 0.7071(4) 0.0407(3) 0.36594(16) 0.0435(12) Uani 1 1 d . . . . .
H4D H 0.7388 -0.0047 0.3647 0.052 Uiso 1 1 calc R U . . .
C5D C 0.6114(4) 0.0265(3) 0.33767(15) 0.0387(11) Uani 1 1 d . . . . .
H5D H 0.5780 -0.0282 0.3164 0.046 Uiso 1 1 calc R U . . .
C6D C 0.5639(3) 0.0922(3) 0.34030(14) 0.0319(10) Uani 1 1 d . . . . .
H6D H 0.4985 0.0819 0.3206 0.038 Uiso 1 1 calc R U . . .
C1E C 0.4392(3) 0.2086(3) 0.35670(12) 0.0248(9) Uani 1 1 d . . . . .
C2E C 0.3875(3) 0.2559(3) 0.33010(13) 0.0270(9) Uani 1 1 d . . . . .
H2E H 0.4285 0.3104 0.3166 0.032 Uiso 1 1 calc R U . . .
C3E C 0.2749(3) 0.2238(3) 0.32307(14) 0.0295(9) Uani 1 1 d . . . . .
H3E H 0.2400 0.2561 0.3045 0.035 Uiso 1 1 calc R U . . .
C4E C 0.2152(3) 0.1463(3) 0.34278(14) 0.0362(10) Uani 1 1 d . . . . .
H4E H 0.1390 0.1251 0.3382 0.043 Uiso 1 1 calc R U . . .
C5E C 0.2663(3) 0.0990(3) 0.36942(14) 0.0391(11) Uani 1 1 d . . . . .
H5E H 0.2248 0.0449 0.3830 0.047 Uiso 1 1 calc R U . . .
C6E C 0.3783(3) 0.1298(3) 0.37652(13) 0.0336(10) Uani 1 1 d . . . . .
H6E H 0.4127 0.0967 0.3949 0.040 Uiso 1 1 calc R U . . .
C1F C 0.5820(3) 0.3041(3) 0.41758(13) 0.0245(9) Uani 1 1 d . . . . .
C2F C 0.5836(3) 0.3953(3) 0.41991(13) 0.0292(9) Uani 1 1 d . . . . .
H2F H 0.5818 0.4258 0.3927 0.035 Uiso 1 1 calc R U . . .
C3F C 0.5877(3) 0.4428(3) 0.46167(15) 0.0408(11) Uani 1 1 d . . . . .
H3F H 0.5887 0.5051 0.4628 0.049 Uiso 1 1 calc R U . . .
C4F C 0.5904(3) 0.3984(4) 0.50149(14) 0.0424(12) Uani 1 1 d . . . . .
H4F H 0.5944 0.4304 0.5301 0.051 Uiso 1 1 calc R U . . .
C5F C 0.5874(3) 0.3082(4) 0.49925(14) 0.0403(11) Uani 1 1 d . . . . .
H5F H 0.5887 0.2775 0.5265 0.048 Uiso 1 1 calc R U . . .
C6F C 0.5825(3) 0.2611(3) 0.45797(13) 0.0307(10) Uani 1 1 d . . . . .
H6F H 0.5794 0.1982 0.4571 0.037 Uiso 1 1 calc R U . . .
O31 O 1.02169(18) 0.49895(17) 0.28037(8) 0.0226(6) Uani 1 1 d . . . . .
O32 O 0.93902(18) 0.53023(18) 0.33487(8) 0.0251(6) Uani 1 1 d . . . . .
C05 C 1.0223(3) 0.5434(3) 0.31706(12) 0.0191(8) Uani 1 1 d . . . . .
C06 C 1.1315(3) 0.6160(3) 0.34298(12) 0.0201(8) Uani 1 1 d . . . . .
C1G C 1.1827(3) 0.6989(3) 0.31405(12) 0.0201(8) Uani 1 1 d . . . . .
C2G C 1.1676(3) 0.6888(3) 0.26621(13) 0.0250(9) Uani 1 1 d . . . . .
H2G H 1.1218 0.6296 0.2500 0.030 Uiso 1 1 calc R U . . .
C3G C 1.2189(3) 0.7642(3) 0.24247(14) 0.0301(9) Uani 1 1 d . . . . .
H3G H 1.2079 0.7564 0.2100 0.036 Uiso 1 1 calc R U . . .
C4G C 1.2858(3) 0.8504(3) 0.26527(15) 0.0358(10) Uani 1 1 d . . . . .
H4G H 1.3192 0.9024 0.2486 0.043 Uiso 1 1 calc R U . . .
C5G C 1.3041(3) 0.8610(3) 0.31226(15) 0.0353(10) Uani 1 1 d . . . . .
H5G H 1.3520 0.9198 0.3283 0.042 Uiso 1 1 calc R U . . .
C6G C 1.2522(3) 0.7855(3) 0.33611(14) 0.0290(9) Uani 1 1 d . . . . .
H6G H 1.2648 0.7935 0.3686 0.035 Uiso 1 1 calc R U . . .
C1H C 1.1133(3) 0.6574(3) 0.38786(12) 0.0207(8) Uani 1 1 d . . . . .
C2H C 1.1642(3) 0.6496(3) 0.43053(12) 0.0242(8) Uani 1 1 d . . . . .
H2H H 1.2095 0.6150 0.4326 0.029 Uiso 1 1 calc R U . . .
C3H C 1.1501(3) 0.6915(3) 0.47018(13) 0.0317(10) Uani 1 1 d . . . . .
H3H H 1.1861 0.6858 0.4991 0.038 Uiso 1 1 calc R U . . .
C4H C 1.0842(3) 0.7412(3) 0.46770(14) 0.0327(10) Uani 1 1 d . . . . .
H4H H 1.0740 0.7695 0.4948 0.039 Uiso 1 1 calc R U . . .
C5H C 1.0330(3) 0.7498(3) 0.42564(13) 0.0294(9) Uani 1 1 d . . . . .
H5H H 0.9873 0.7839 0.4238 0.035 Uiso 1 1 calc R U . . .
C6H C 1.0478(3) 0.7090(3) 0.38622(13) 0.0241(8) Uani 1 1 d . . . . .
H6H H 1.0129 0.7162 0.3574 0.029 Uiso 1 1 calc R U . . .
C1I C 1.2062(3) 0.5619(3) 0.35359(11) 0.0185(8) Uani 1 1 d . . . . .
C2I C 1.1636(3) 0.4714(3) 0.36693(13) 0.0265(9) Uani 1 1 d . . . . .
H2I H 1.0882 0.4419 0.3666 0.032 Uiso 1 1 calc R U . . .
C3I C 1.2285(3) 0.4224(3) 0.38079(14) 0.0302(9) Uani 1 1 d . . . . .
H3I H 1.1975 0.3599 0.3894 0.036 Uiso 1 1 calc R U . . .
C4I C 1.3387(3) 0.4654(3) 0.38188(13) 0.0289(9) Uani 1 1 d . . . . .
H4I H 1.3837 0.4327 0.3914 0.035 Uiso 1 1 calc R U . . .
C5I C 1.3824(3) 0.5557(3) 0.36916(12) 0.0259(9) Uani 1 1 d . . . . .
H5I H 1.4581 0.5855 0.3704 0.031 Uiso 1 1 calc R U . . .
C6I C 1.3172(3) 0.6040(3) 0.35450(12) 0.0242(8) Uani 1 1 d . . . . .
H6I H 1.3484 0.6657 0.3451 0.029 Uiso 1 1 calc R U . . .
O41 O 0.53568(18) 0.28442(17) 0.19466(8) 0.0232(6) Uani 1 1 d . . . . .
O42 O 0.55494(18) 0.42799(17) 0.17501(8) 0.0231(6) Uani 1 1 d . . . . .
C07 C 0.5000(3) 0.3408(3) 0.17794(12) 0.0191(8) Uani 1 1 d . . . . .
C08 C 0.3783(3) 0.3061(2) 0.15749(12) 0.0190(8) Uani 1 1 d . . . . .
C1J C 0.3156(3) 0.2008(3) 0.16339(13) 0.0235(8) Uani 1 1 d . . . . .
C2J C 0.3254(3) 0.1688(3) 0.20672(14) 0.0286(9) Uani 1 1 d . . . . .
H2J H 0.3756 0.2103 0.2313 0.034 Uiso 1 1 calc R U . . .
C3J C 0.2629(3) 0.0775(3) 0.21420(16) 0.0339(10) Uani 1 1 d . . . . .
H3J H 0.2710 0.0567 0.2438 0.041 Uiso 1 1 calc R U . . .
C4J C 0.1892(3) 0.0163(3) 0.17946(17) 0.0388(11) Uani 1 1 d . . . . .
H4J H 0.1472 -0.0465 0.1849 0.047 Uiso 1 1 calc R U . . .
C5J C 0.1765(3) 0.0460(3) 0.13719(17) 0.0385(11) Uani 1 1 d . . . . .
H5J H 0.1249 0.0039 0.1132 0.046 Uiso 1 1 calc R U . . .
C6J C 0.2390(3) 0.1383(3) 0.12879(14) 0.0294(9) Uani 1 1 d . . . . .
H6J H 0.2290 0.1584 0.0992 0.035 Uiso 1 1 calc R U . . .
C1K C 0.3261(3) 0.3592(3) 0.18491(12) 0.0205(8) Uani 1 1 d . . . . .
C2K C 0.3736(3) 0.4057(3) 0.22820(13) 0.0258(9) Uani 1 1 d . . . . .
H2K H 0.4442 0.4114 0.2404 0.031 Uiso 1 1 calc R U . . .
C3K C 0.3192(3) 0.4437(3) 0.25364(14) 0.0313(9) Uani 1 1 d . . . . .
H3K H 0.3529 0.4746 0.2833 0.038 Uiso 1 1 calc R U . . .
C4K C 0.2173(3) 0.4376(3) 0.23695(14) 0.0320(10) Uani 1 1 d . . . . .
H4K H 0.1808 0.4647 0.2546 0.038 Uiso 1 1 calc R U . . .
C5K C 0.1690(3) 0.3912(3) 0.19393(14) 0.0303(9) Uani 1 1 d . . . . .
H5K H 0.0983 0.3858 0.1819 0.036 Uiso 1 1 calc R U . . .
C6K C 0.2228(3) 0.3526(3) 0.16843(13) 0.0240(8) Uani 1 1 d . . . . .
H6K H 0.1884 0.3208 0.1390 0.029 Uiso 1 1 calc R U . . .
C1L C 0.3787(3) 0.3292(3) 0.10726(12) 0.0216(8) Uani 1 1 d . . . . .
C2L C 0.3654(3) 0.4093(3) 0.09233(13) 0.0274(9) Uani 1 1 d . . . . .
H2L H 0.3485 0.4485 0.1129 0.033 Uiso 1 1 calc R U . . .
C3L C 0.3762(3) 0.4334(3) 0.04812(14) 0.0356(10) Uani 1 1 d . . . . .
H3L H 0.3672 0.4888 0.0386 0.043 Uiso 1 1 calc R U . . .
C4L C 0.4002(3) 0.3761(3) 0.01794(14) 0.0381(11) Uani 1 1 d . . . . .
H4L H 0.4074 0.3919 -0.0124 0.046 Uiso 1 1 calc R U . . .
C5L C 0.4136(3) 0.2957(3) 0.03212(14) 0.0367(11) Uani 1 1 d . . . . .
H5L H 0.4286 0.2557 0.0113 0.044 Uiso 1 1 calc R U . . .
C6L C 0.4050(3) 0.2737(3) 0.07660(13) 0.0282(9) Uani 1 1 d . . . . .
H6L H 0.4173 0.2199 0.0864 0.034 Uiso 1 1 calc R U . . .
O51 O 0.93571(18) 0.53517(17) 0.18547(8) 0.0227(6) Uani 1 1 d . . . . .
O52 O 0.79125(18) 0.57218(17) 0.17105(8) 0.0233(6) Uani 1 1 d . . . . .
C09 C 0.8794(3) 0.5706(3) 0.16218(12) 0.0206(8) Uani 1 1 d . . . . .
C10 C 0.9144(3) 0.6131(3) 0.11742(12) 0.0192(8) Uani 1 1 d . . . . .
C1M C 0.8824(3) 0.6985(3) 0.11072(12) 0.0226(8) Uani 1 1 d . . . . .
C2M C 0.9082(3) 0.7676(3) 0.14647(14) 0.0290(9) Uani 1 1 d . . . . .
H2M H 0.9393 0.7589 0.1758 0.035 Uiso 1 1 calc R U . . .
C3M C 0.8893(3) 0.8496(3) 0.14029(15) 0.0370(11) Uani 1 1 d . . . . .
H3M H 0.9073 0.8966 0.1652 0.044 Uiso 1 1 calc R U . . .
C4M C 0.8444(3) 0.8625(3) 0.09782(16) 0.0381(11) Uani 1 1 d . . . . .
H4M H 0.8332 0.9193 0.0933 0.046 Uiso 1 1 calc R U . . .
C5M C 0.8159(3) 0.7942(3) 0.06217(15) 0.0334(10) Uani 1 1 d . . . . .
H5M H 0.7839 0.8029 0.0330 0.040 Uiso 1 1 calc R U . . .
C6M C 0.8339(3) 0.7119(3) 0.06868(13) 0.0256(9) Uani 1 1 d . . . . .
H6M H 0.8126 0.6640 0.0440 0.031 Uiso 1 1 calc R U . . .
C1N C 0.8546(3) 0.5328(3) 0.07826(12) 0.0207(8) Uani 1 1 d . . . . .
C2N C 0.7529(3) 0.4631(3) 0.08001(13) 0.0278(9) Uani 1 1 d . . . . .
H2N H 0.7201 0.4633 0.1063 0.033 Uiso 1 1 calc R U . . .
C3N C 0.6996(3) 0.3936(3) 0.04382(13) 0.0298(9) Uani 1 1 d . . . . .
H3N H 0.6311 0.3464 0.0458 0.036 Uiso 1 1 calc R U . . .
C4N C 0.7446(3) 0.3923(3) 0.00534(13) 0.0287(9) Uani 1 1 d . . . . .
H4N H 0.7081 0.3444 -0.0193 0.034 Uiso 1 1 calc R U . . .
C5N C 0.8434(3) 0.4613(3) 0.00288(13) 0.0291(9) Uani 1 1 d . . . . .
H5N H 0.8745 0.4617 -0.0240 0.035 Uiso 1 1 calc R U . . .
C6N C 0.8987(3) 0.5307(3) 0.03903(12) 0.0242(8) Uani 1 1 d . . . . .
H6N H 0.9674 0.5772 0.0368 0.029 Uiso 1 1 calc R U . . .
C1O C 1.0372(3) 0.6450(3) 0.11866(12) 0.0217(8) Uani 1 1 d . . . . .
C2O C 1.0856(3) 0.5796(3) 0.12575(12) 0.0281(9) Uani 1 1 d . . . . .
H2O H 1.0435 0.5169 0.1314 0.034 Uiso 1 1 calc R U . . .
C3O C 1.1953(3) 0.6059(3) 0.12456(13) 0.0361(11) Uani 1 1 d . . . . .
H3O H 1.2273 0.5612 0.1301 0.043 Uiso 1 1 calc R U . . .
C4O C 1.2572(3) 0.6952(4) 0.11555(14) 0.0406(12) Uani 1 1 d . . . . .
H4O H 1.3314 0.7121 0.1142 0.049 Uiso 1 1 calc R U . . .
C5O C 1.2105(3) 0.7602(4) 0.10853(14) 0.0421(12) Uani 1 1 d . . . . .
H5O H 1.2533 0.8225 0.1026 0.051 Uiso 1 1 calc R U . . .
C6O C 1.1008(3) 0.7359(3) 0.11000(13) 0.0300(9) Uani 1 1 d . . . . .
H6O H 1.0699 0.7816 0.1051 0.036 Uiso 1 1 calc R U . . .
O61 O 0.7399(2) 0.57300(18) 0.32060(8) 0.0291(6) Uani 1 1 d . . . . .
O62 O 0.67325(19) 0.58826(18) 0.24994(8) 0.0242(6) Uani 1 1 d . . . . .
C11 C 0.7052(3) 0.6162(2) 0.29128(13) 0.0203(8) Uani 1 1 d . . . . .
C12 C 0.7104(3) 0.7165(2) 0.30700(12) 0.0206(8) Uani 1 1 d . . . . .
C1P C 0.6354(3) 0.7407(3) 0.27064(13) 0.0236(8) Uani 1 1 d . . . . .
C2P C 0.6708(3) 0.8165(3) 0.24528(14) 0.0318(10) Uani 1 1 d . . . . .
H2P H 0.7454 0.8552 0.2491 0.038 Uiso 1 1 calc R U . . .
C3P C 0.5979(3) 0.8370(3) 0.21389(15) 0.0390(11) Uani 1 1 d . . . . .
H3P H 0.6230 0.8898 0.1967 0.047 Uiso 1 1 calc R U . . .
C4P C 0.4889(3) 0.7805(3) 0.20782(16) 0.0411(11) Uani 1 1 d . . . . .
H4P H 0.4391 0.7953 0.1871 0.049 Uiso 1 1 calc R U . . .
C5P C 0.4536(3) 0.7027(3) 0.23220(15) 0.0364(11) Uani 1 1 d . . . . .
H5P H 0.3794 0.6626 0.2275 0.044 Uiso 1 1 calc R U . . .
C6P C 0.5250(3) 0.6828(3) 0.26328(14) 0.0291(9) Uani 1 1 d . . . . .
H6P H 0.4995 0.6292 0.2800 0.035 Uiso 1 1 calc R U . . .
C1Q C 0.8303(3) 0.7809(3) 0.30819(12) 0.0215(8) Uani 1 1 d . . . . .
C2Q C 0.8865(3) 0.8520(3) 0.34360(12) 0.0232(8) Uani 1 1 d . . . . .
H2Q H 0.8500 0.8631 0.3669 0.028 Uiso 1 1 calc R U . . .
C3Q C 0.9954(3) 0.9072(3) 0.34535(13) 0.0269(9) Uani 1 1 d . . . . .
H3Q H 1.0325 0.9549 0.3700 0.032 Uiso 1 1 calc R U . . .
C4Q C 1.0498(3) 0.8930(3) 0.31158(13) 0.0272(9) Uani 1 1 d . . . . .
H4Q H 1.1243 0.9299 0.3130 0.033 Uiso 1 1 calc R U . . .
C5Q C 0.9944(3) 0.8244(3) 0.27565(13) 0.0276(9) Uani 1 1 d . . . . .
H5Q H 1.0310 0.8149 0.2520 0.033 Uiso 1 1 calc R U . . .
C6Q C 0.8861(3) 0.7692(3) 0.27356(13) 0.0256(9) Uani 1 1 d . . . . .
H6Q H 0.8492 0.7229 0.2484 0.031 Uiso 1 1 calc R U . . .
C1R C 0.6798(3) 0.7245(3) 0.35448(13) 0.0260(9) Uani 1 1 d . . . . .
C2R C 0.7188(3) 0.6868(3) 0.39180(14) 0.0333(10) Uani 1 1 d . . . . .
H2R H 0.7607 0.6508 0.3873 0.040 Uiso 1 1 calc R U . . .
C3R C 0.6972(4) 0.7011(3) 0.43521(15) 0.0444(12) Uani 1 1 d . . . . .
H3R H 0.7242 0.6748 0.4601 0.053 Uiso 1 1 calc R U . . .
C4R C 0.6364(4) 0.7536(3) 0.44244(17) 0.0449(12) Uani 1 1 d . . . . .
H4R H 0.6210 0.7627 0.4721 0.054 Uiso 1 1 calc R U . . .
C5R C 0.5989(3) 0.7922(3) 0.40669(16) 0.0415(12) Uani 1 1 d . . . . .
H5R H 0.5586 0.8295 0.4116 0.050 Uiso 1 1 calc R U . . .
C6R C 0.6196(3) 0.7769(3) 0.36296(15) 0.0334(10) Uani 1 1 d . . . . .
H6R H 0.5917 0.8031 0.3383 0.040 Uiso 1 1 calc R U . . .
N1 N 0.7921(2) 0.2605(2) 0.28563(11) 0.0270(7) Uani 1 1 d . . . . .
C1S C 0.8646(3) 0.2521(3) 0.30628(13) 0.0274(9) Uani 1 1 d . . . . .
C2S C 0.9578(3) 0.2425(3) 0.33240(16) 0.0450(12) Uani 1 1 d . . . . .
H2S1 H 1.0210 0.2733 0.3178 0.067 Uiso 1 1 calc R U . . .
H2S2 H 0.9445 0.1752 0.3334 0.067 Uiso 1 1 calc R U . . .
H2S3 H 0.9708 0.2724 0.3636 0.067 Uiso 1 1 calc R U . . .
N2 N 0.5717(2) 0.1304(2) 0.22879(11) 0.0272(7) Uani 1 1 d . . . . .
C1T C 0.5116(3) 0.0729(3) 0.20102(15) 0.0320(10) Uani 1 1 d . . . . .
C2T C 0.4392(3) 0.0043(3) 0.16484(14) 0.0401(11) Uani 1 1 d . . . . .
H2T1 H 0.3891 0.0296 0.1491 0.060 Uiso 1 1 calc R U . . .
H2T2 H 0.3988 -0.0540 0.1778 0.060 Uiso 1 1 calc R U . . .
H2T3 H 0.4806 -0.0094 0.1430 0.060 Uiso 1 1 calc R U . . .
N3 N 0.4996(3) 0.7138(3) 0.07794(12) 0.0372(9) Uani 1 1 d . . . . .
C1U C 0.5416(3) 0.6811(3) 0.10359(15) 0.0316(10) Uani 1 1 d . . . . .
C2U C 0.5975(3) 0.6397(3) 0.13657(15) 0.0358(10) Uani 1 1 d . . . . .
H2U1 H 0.6738 0.6630 0.1336 0.054 Uiso 1 1 calc R U . . .
H2U2 H 0.5655 0.5706 0.1306 0.054 Uiso 1 1 calc R U . . .
H2U3 H 0.5906 0.6578 0.1677 0.054 Uiso 1 1 calc R U . . .
N4 N 0.9717(4) 0.3703(3) 0.43204(15) 0.0637(14) Uani 1 1 d . . . . .
C1V C 0.9357(4) 0.4258(4) 0.43732(16) 0.0531(15) Uani 1 1 d . . . . .
C2V C 0.8873(4) 0.4935(4) 0.44362(16) 0.0519(14) Uani 1 1 d . . . . .
H2V1 H 0.8095 0.4632 0.4332 0.078 Uiso 1 1 calc R U . . .
H2V2 H 0.9183 0.5471 0.4259 0.078 Uiso 1 1 calc R U . . .
H2V3 H 0.9012 0.5162 0.4761 0.078 Uiso 1 1 calc R U . . .
N5 N 0.5789(6) 0.0820(5) 0.5540(2) 0.122(2) Uani 1 1 d . . . . .
C1W C 0.6267(6) 0.0502(5) 0.5317(2) 0.081(2) Uani 1 1 d . . . . .
C2W C 0.6840(7) 0.0117(5) 0.5068(3) 0.111(3) Uani 1 1 d . . . . .
H2W1 H 0.7469 0.0111 0.5271 0.166 Uiso 1 1 calc R U . . .
H2W2 H 0.7076 0.0503 0.4817 0.166 Uiso 1 1 calc R U . . .
H2W3 H 0.6373 -0.0531 0.4943 0.166 Uiso 1 1 calc R U . . .
N61 N 0.8507(10) -0.0318(9) -0.0155(4) 0.107(4) Uiso 0.5 1 d D . P A 1
C1X1 C 0.8138(10) 0.0236(8) -0.0114(4) 0.059(3) Uiso 0.5 1 d D . P A 1
C2X1 C 0.7733(11) 0.0954(10) -0.0065(5) 0.065(4) Uiso 0.5 1 d D . P A 1
H2X1 H 0.7466 0.0928 0.0227 0.098 Uiso 0.5 1 calc R U P A 1
H2X2 H 0.7143 0.0857 -0.0317 0.098 Uiso 0.5 1 calc R U P A 1
H2X3 H 0.8309 0.1575 -0.0071 0.098 Uiso 0.5 1 calc R U P A 1
N62 N 0.7457(18) -0.0397(13) -0.0212(7) 0.197(8) Uiso 0.5 1 d D . P B 2
C1X2 C 0.7494(15) 0.0383(11) -0.0190(6) 0.110(6) Uiso 0.5 1 d D . P B 2
C2X2 C 0.7772(11) 0.1381(9) -0.0047(5) 0.069(4) Uiso 0.5 1 d D . P B 2
H2X4 H 0.7898 0.1480 0.0288 0.103 Uiso 0.5 1 calc R U P B 2
H2X5 H 0.7178 0.1563 -0.0170 0.103 Uiso 0.5 1 calc R U P B 2
H2X6 H 0.8425 0.1770 -0.0163 0.103 Uiso 0.5 1 calc R U P B 2
N71 N 1.076(2) 1.018(2) 0.5402(10) 0.254(12) Uiso 0.5 1 d D . P C 1
C1Y1 C 0.991(2) 0.956(2) 0.5257(10) 0.212(12) Uiso 0.5 1 d D . P C 1
C2Y1 C 0.894(2) 0.870(2) 0.5184(10) 0.247(14) Uiso 0.5 1 d D . P C 1
H2Y1 H 0.8321 0.8852 0.5218 0.371 Uiso 0.5 1 calc R U P C 1
H2Y2 H 0.9015 0.8265 0.5410 0.371 Uiso 0.5 1 calc R U P C 1
H2Y3 H 0.8846 0.8393 0.4876 0.371 Uiso 0.5 1 calc R U P C 1
N72 N 1.0424(15) 0.9654(14) 0.5672(6) 0.165(7) Uiso 0.5 1 d D . P D 2
C1Y2 C 0.9706(14) 0.8910(12) 0.5603(6) 0.112(5) Uiso 0.5 1 d D . P D 2
C2Y2 C 0.8811(14) 0.8055(12) 0.5425(7) 0.130(6) Uiso 0.5 1 d D . P D 2
H2Y4 H 0.8608 0.8068 0.5096 0.195 Uiso 0.5 1 calc R U P D 2
H2Y5 H 0.8202 0.7998 0.5580 0.195 Uiso 0.5 1 calc R U P D 2
H2Y6 H 0.9011 0.7512 0.5477 0.195 Uiso 0.5 1 calc R U P D 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'
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
O01 Zn1 O41 100.63(10) . . ?
O01 Zn1 O11 92.80(10) . . ?
O41 Zn1 O11 89.80(10) . . ?
O01 Zn1 O21 94.68(10) . . ?
O41 Zn1 O21 89.74(10) . . ?
O11 Zn1 O21 172.47(10) . . ?
O01 Zn1 N2 175.66(10) . . ?
O41 Zn1 N2 82.29(11) . . ?
O11 Zn1 N2 83.97(11) . . ?
O21 Zn1 N2 88.52(11) . . ?
O01 Zn1 N1 86.85(11) . . ?
O41 Zn1 N1 172.52(11) . . ?
O11 Zn1 N1 89.97(10) . . ?
O21 Zn1 N1 89.52(10) . . ?
N2 Zn1 N1 90.25(12) . . ?
O01 Zn2 O12 118.22(10) . . ?
O01 Zn2 O51 109.44(10) . . ?
O12 Zn2 O51 99.93(10) . . ?
O01 Zn2 O31 112.92(10) . . ?
O12 Zn2 O31 112.91(10) . . ?
O51 Zn2 O31 100.99(10) . . ?
O01 Zn2 Zn3 35.43(7) . . ?
O12 Zn2 Zn3 137.10(8) . . ?
O51 Zn2 Zn3 119.45(7) . . ?
O31 Zn2 Zn3 77.51(7) . . ?
O01 Zn3 O22 118.80(10) . . ?
O01 Zn3 O32 110.94(10) . . ?
O22 Zn3 O32 110.20(10) . . ?
O01 Zn3 O61 112.62(11) . . ?
O22 Zn3 O61 102.94(11) . . ?
O32 Zn3 O61 99.36(11) . . ?
O01 Zn3 Zn2 35.77(7) . . ?
O22 Zn3 Zn2 130.78(7) . . ?
O32 Zn3 Zn2 75.52(8) . . ?
O61 Zn3 Zn2 124.90(8) . . ?
O01 Zn3 Zn4 35.20(7) . . ?
O22 Zn3 Zn4 129.14(7) . . ?
O32 Zn3 Zn4 120.00(8) . . ?
O61 Zn3 Zn4 77.45(8) . . ?
Zn2 Zn3 Zn4 60.74(2) . . ?
O01 Zn4 O42 119.43(10) . . ?
O01 Zn4 O62 110.84(10) . . ?
O42 Zn4 O62 102.18(10) . . ?
O01 Zn4 O52 112.05(10) . . ?
O42 Zn4 O52 108.24(10) . . ?
O62 Zn4 O52 102.35(11) . . ?
O01 Zn4 Zn3 35.20(7) . . ?
O42 Zn4 Zn3 129.44(8) . . ?
O62 Zn4 Zn3 75.65(8) . . ?
O52 Zn4 Zn3 121.72(8) . . ?
Zn3 O01 Zn4 109.60(12) . . ?
Zn3 O01 Zn2 108.80(11) . . ?
Zn4 O01 Zn2 110.68(11) . . ?
Zn3 O01 Zn1 108.21(11) . . ?
Zn4 O01 Zn1 110.27(11) . . ?
Zn2 O01 Zn1 109.22(11) . . ?
C01 O11 Zn1 135.2(2) . . ?
C01 O12 Zn2 118.6(2) . . ?
O11 C01 O12 124.6(3) . . ?
O11 C01 C02 119.0(3) . . ?
O12 C01 C02 116.1(3) . . ?
C1A C02 C1C 105.3(3) . . ?
C1A C02 C01 114.0(3) . . ?
C1C C02 C01 111.5(3) . . ?
C1A C02 C1B 113.6(3) . . ?
C1C C02 C1B 112.0(3) . . ?
C01 C02 C1B 100.7(3) . . ?
C2A C1A C6A 117.3(3) . . ?
C2A C1A C02 120.6(3) . . ?
C6A C1A C02 121.9(3) . . ?
C3A C2A C1A 121.8(4) . . ?
C3A C2A H2A 119.1 . . ?
C1A C2A H2A 119.1 . . ?
C4A C3A C2A 120.3(4) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C3A C4A CA 118.9(4) . . ?
C3A C4A H4A 120.5 . . ?
CA C4A H4A 120.5 . . ?
C4A CA C6A 120.7(4) . . ?
C4A CA H5A 119.6 . . ?
C6A CA H5A 119.6 . . ?
CA C6A C1A 120.8(3) . . ?
CA C6A H6A 119.6 . . ?
C1A C6A H6A 119.6 . . ?
C6B C1B C2B 118.5(3) . . ?
C6B C1B C02 123.7(3) . . ?
C2B C1B C02 117.4(3) . . ?
C3B C2B C1B 121.0(3) . . ?
C3B C2B H2B 119.5 . . ?
C1B C2B H2B 119.5 . . ?
C2B C3B C4B 119.9(4) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 119.3(4) . . ?
C5B C4B H4B 120.4 . . ?
C3B C4B H4B 120.4 . . ?
C4B C5B C6B 121.1(4) . . ?
C4B C5B H5B 119.5 . . ?
C6B C5B H5B 119.5 . . ?
C1B C6B C5B 120.0(4) . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6C C1C C2C 117.7(3) . . ?
C6C C1C C02 121.6(3) . . ?
C2C C1C C02 120.3(3) . . ?
C3C C2C C1C 121.0(4) . . ?
C3C C2C H2C 119.5 . . ?
C1C C2C H2C 119.5 . . ?
C4C C3C C2C 120.8(4) . . ?
C4C C3C H3C 119.6 . . ?
C2C C3C H3C 119.6 . . ?
C3C C4C C5C 119.1(4) . . ?
C3C C4C H4C 120.5 . . ?
C5C C4C H4C 120.5 . . ?
C4C C5C C6C 120.2(4) . . ?
C4C C5C H5C 119.9 . . ?
C6C C5C H5C 119.9 . . ?
C1C C6C C5C 121.2(4) . . ?
C1C C6C H6C 119.4 . . ?
C5C C6C H6C 119.4 . . ?
C03 O21 Zn1 130.4(2) . . ?
C03 O22 Zn3 117.4(2) . . ?
O21 C03 O22 125.0(3) . . ?
O21 C03 C04 118.9(3) . . ?
O22 C03 C04 115.9(3) . . ?
C1F C04 C03 112.7(3) . . ?
C1F C04 C1E 103.6(3) . . ?
C03 C04 C1E 113.6(3) . . ?
C1F C04 C1D 114.0(3) . . ?
C03 C04 C1D 100.3(3) . . ?
C1E C04 C1D 113.0(3) . . ?
C6D C1D C2D 118.8(4) . . ?
C6D C1D C04 120.7(3) . . ?
C2D C1D C04 120.0(3) . . ?
C3D C2D C1D 120.2(4) . . ?
C3D C2D H2D 119.9 . . ?
C1D C2D H2D 119.9 . . ?
C4D C3D C2D 120.5(4) . . ?
C4D C3D H3D 119.8 . . ?
C2D C3D H3D 119.8 . . ?
C5D C4D C3D 119.2(4) . . ?
C5D C4D H4D 120.4 . . ?
C3D C4D H4D 120.4 . . ?
C4D C5D C6D 120.2(4) . . ?
C4D C5D H5D 119.9 . . ?
C6D C5D H5D 119.9 . . ?
C1D C6D C5D 121.0(4) . . ?
C1D C6D H6D 119.5 . . ?
C5D C6D H6D 119.5 . . ?
C6E C1E C2E 119.1(3) . . ?
C6E C1E C04 118.5(3) . . ?
C2E C1E C04 121.8(3) . . ?
C1E C2E C3E 120.3(4) . . ?
C1E C2E H2E 119.9 . . ?
C3E C2E H2E 119.9 . . ?
C4E C3E C2E 120.4(4) . . ?
C4E C3E H3E 119.8 . . ?
C2E C3E H3E 119.8 . . ?
C3E C4E C5E 119.6(4) . . ?
C3E C4E H4E 120.2 . . ?
C5E C4E H4E 120.2 . . ?
C4E C5E C6E 120.7(4) . . ?
C4E C5E H5E 119.6 . . ?
C6E C5E H5E 119.6 . . ?
C1E C6E C5E 119.9(4) . . ?
C1E C6E H6E 120.1 . . ?
C5E C6E H6E 120.1 . . ?
C6F C1F C2F 117.8(4) . . ?
C6F C1F C04 121.9(4) . . ?
C2F C1F C04 119.6(3) . . ?
C1F C2F C3F 121.0(4) . . ?
C1F C2F H2F 119.5 . . ?
C3F C2F H2F 119.5 . . ?
C4F C3F C2F 119.6(4) . . ?
C4F C3F H3F 120.2 . . ?
C2F C3F H3F 120.2 . . ?
C5F C4F C3F 119.6(4) . . ?
C5F C4F H4F 120.2 . . ?
C3F C4F H4F 120.2 . . ?
C4F C5F C6F 120.8(4) . . ?
C4F C5F H5F 119.6 . . ?
C6F C5F H5F 119.6 . . ?
C5F C6F C1F 121.2(4) . . ?
C5F C6F H6F 119.4 . . ?
C1F C6F H6F 119.4 . . ?
C05 O31 Zn2 127.5(2) . . ?
C05 O32 Zn3 132.2(2) . . ?
O31 C05 O32 123.7(3) . . ?
O31 C05 C06 118.5(3) . . ?
O32 C05 C06 117.8(3) . . ?
C1H C06 C1I 110.2(3) . . ?
C1H C06 C05 109.3(3) . . ?
C1I C06 C05 107.2(3) . . ?
C1H C06 C1G 108.3(3) . . ?
C1I C06 C1G 110.4(3) . . ?
C05 C06 C1G 111.5(3) . . ?
C6G C1G C2G 117.6(3) . . ?
C6G C1G C06 119.1(3) . . ?
C2G C1G C06 123.2(3) . . ?
C3G C2G C1G 120.5(4) . . ?
C3G C2G H2G 119.8 . . ?
C1G C2G H2G 119.8 . . ?
C4G C3G C2G 120.7(4) . . ?
C4G C3G H3G 119.6 . . ?
C2G C3G H3G 119.6 . . ?
C5G C4G C3G 119.7(4) . . ?
C5G C4G H4G 120.2 . . ?
C3G C4G H4G 120.2 . . ?
C4G C5G C6G 119.6(4) . . ?
C4G C5G H5G 120.2 . . ?
C6G C5G H5G 120.2 . . ?
C1G C6G C5G 121.9(4) . . ?
C1G C6G H6G 119.1 . . ?
C5G C6G H6G 119.1 . . ?
C2H C1H C6H 117.7(3) . . ?
C2H C1H C06 122.5(3) . . ?
C6H C1H C06 119.8(3) . . ?
C1H C2H C3H 121.1(4) . . ?
C1H C2H H2H 119.5 . . ?
C3H C2H H2H 119.5 . . ?
C4H C3H C2H 120.1(4) . . ?
C4H C3H H3H 119.9 . . ?
C2H C3H H3H 119.9 . . ?
C3H C4H C5H 119.6(4) . . ?
C3H C4H H4H 120.2 . . ?
C5H C4H H4H 120.2 . . ?
C4H C5H C6H 120.3(4) . . ?
C4H C5H H5H 119.9 . . ?
C6H C5H H5H 119.9 . . ?
C5H C6H C1H 121.2(3) . . ?
C5H C6H H6H 119.4 . . ?
C1H C6H H6H 119.4 . . ?
C2I C1I C6I 118.2(3) . . ?
C2I C1I C06 119.0(3) . . ?
C6I C1I C06 122.5(3) . . ?
C1I C2I C3I 121.6(3) . . ?
C1I C2I H2I 119.2 . . ?
C3I C2I H2I 119.2 . . ?
C4I C3I C2I 119.5(4) . . ?
C4I C3I H3I 120.3 . . ?
C2I C3I H3I 120.3 . . ?
C5I C4I C3I 119.6(4) . . ?
C5I C4I H4I 120.2 . . ?
C3I C4I H4I 120.2 . . ?
C4I C5I C6I 120.8(3) . . ?
C4I C5I H5I 119.6 . . ?
C6I C5I H5I 119.6 . . ?
C5I C6I C1I 120.2(4) . . ?
C5I C6I H6I 119.9 . . ?
C1I C6I H6I 119.9 . . ?
C07 O41 Zn1 140.3(2) . . ?
C07 O42 Zn4 121.7(2) . . ?
O41 C07 O42 125.5(3) . . ?
O41 C07 C08 119.6(3) . . ?
O42 C07 C08 115.0(3) . . ?
C1K C08 C1L 113.4(3) . . ?
C1K C08 C1J 104.2(3) . . ?
C1L C08 C1J 114.4(3) . . ?
C1K C08 C07 108.9(3) . . ?
C1L C08 C07 103.7(3) . . ?
C1J C08 C07 112.4(3) . . ?
C6J C1J C2J 117.6(4) . . ?
C6J C1J C08 122.7(3) . . ?
C2J C1J C08 119.2(3) . . ?
C3J C2J C1J 120.7(4) . . ?
C3J C2J H2J 119.6 . . ?
C1J C2J H2J 119.6 . . ?
C4J C3J C2J 120.8(4) . . ?
C4J C3J H3J 119.6 . . ?
C2J C3J H3J 119.6 . . ?
C5J C4J C3J 119.8(4) . . ?
C5J C4J H4J 120.1 . . ?
C3J C4J H4J 120.1 . . ?
C4J C5J C6J 120.4(4) . . ?
C4J C5J H5J 119.8 . . ?
C6J C5J H5J 119.8 . . ?
C1J C6J C5J 120.6(4) . . ?
C1J C6J H6J 119.7 . . ?
C5J C6J H6J 119.7 . . ?
C6K C1K C2K 117.6(3) . . ?
C6K C1K C08 119.4(3) . . ?
C2K C1K C08 122.5(3) . . ?
C3K C2K C1K 120.7(3) . . ?
C3K C2K H2K 119.6 . . ?
C1K C2K H2K 119.6 . . ?
C4K C3K C2K 121.3(4) . . ?
C4K C3K H3K 119.3 . . ?
C2K C3K H3K 119.3 . . ?
C3K C4K C5K 118.5(4) . . ?
C3K C4K H4K 120.7 . . ?
C5K C4K H4K 120.7 . . ?
C6K C5K C4K 120.4(4) . . ?
C6K C5K H5K 119.8 . . ?
C4K C5K H5K 119.8 . . ?
C5K C6K C1K 121.4(4) . . ?
C5K C6K H6K 119.3 . . ?
C1K C6K H6K 119.3 . . ?
C2L C1L C6L 118.0(4) . . ?
C2L C1L C08 122.5(3) . . ?
C6L C1L C08 119.1(3) . . ?
C1L C2L C3L 121.6(4) . . ?
C1L C2L H2L 119.2 . . ?
C3L C2L H2L 119.2 . . ?
C4L C3L C2L 119.5(4) . . ?
C4L C3L H3L 120.3 . . ?
C2L C3L H3L 120.3 . . ?
C5L C4L C3L 119.9(4) . . ?
C5L C4L H4L 120.0 . . ?
C3L C4L H4L 120.0 . . ?
C6L C5L C4L 120.0(4) . . ?
C6L C5L H5L 120.0 . . ?
C4L C5L H5L 120.0 . . ?
C5L C6L C1L 121.0(4) . . ?
C5L C6L H6L 119.5 . . ?
C1L C6L H6L 119.5 . . ?
C09 O51 Zn2 131.4(2) . . ?
C09 O52 Zn4 128.3(2) . . ?
O51 C09 O52 125.2(3) . . ?
O51 C09 C10 119.1(3) . . ?
O52 C09 C10 115.7(3) . . ?
C1M C10 C1O 109.4(3) . . ?
C1M C10 C1N 111.4(3) . . ?
C1O C10 C1N 109.0(3) . . ?
C1M C10 C09 109.1(3) . . ?
C1O C10 C09 111.8(3) . . ?
C1N C10 C09 106.2(3) . . ?
C2M C1M C6M 118.1(4) . . ?
C2M C1M C10 119.7(3) . . ?
C6M C1M C10 122.0(3) . . ?
C1M C2M C3M 121.0(4) . . ?
C1M C2M H2M 119.5 . . ?
C3M C2M H2M 119.5 . . ?
C4M C3M C2M 119.6(4) . . ?
C4M C3M H3M 120.2 . . ?
C2M C3M H3M 120.2 . . ?
C5M C4M C3M 120.4(4) . . ?
C5M C4M H4M 119.8 . . ?
C3M C4M H4M 119.8 . . ?
C4M C5M C6M 119.7(4) . . ?
C4M C5M H5M 120.1 . . ?
C6M C5M H5M 120.1 . . ?
C1M C6M C5M 121.1(4) . . ?
C1M C6M H6M 119.5 . . ?
C5M C6M H6M 119.5 . . ?
C6N C1N C2N 117.6(3) . . ?
C6N C1N C10 120.3(3) . . ?
C2N C1N C10 122.0(3) . . ?
C3N C2N C1N 120.8(3) . . ?
C3N C2N H2N 119.6 . . ?
C1N C2N H2N 119.6 . . ?
C4N C3N C2N 120.8(4) . . ?
C4N C3N H3N 119.6 . . ?
C2N C3N H3N 119.6 . . ?
C3N C4N C5N 118.9(4) . . ?
C3N C4N H4N 120.5 . . ?
C5N C4N H4N 120.5 . . ?
C4N C5N C6N 121.2(4) . . ?
C4N C5N H5N 119.4 . . ?
C6N C5N H5N 119.4 . . ?
C1N C6N C5N 120.7(3) . . ?
C1N C6N H6N 119.7 . . ?
C5N C6N H6N 119.7 . . ?
C6O C1O C2O 118.4(3) . . ?
C6O C1O C10 121.8(3) . . ?
C2O C1O C10 119.7(3) . . ?
C3O C2O C1O 120.5(4) . . ?
C3O C2O H2O 119.8 . . ?
C1O C2O H2O 119.8 . . ?
C4O C3O C2O 121.0(4) . . ?
C4O C3O H3O 119.5 . . ?
C2O C3O H3O 119.5 . . ?
C3O C4O C5O 119.1(4) . . ?
C3O C4O H4O 120.5 . . ?
C5O C4O H4O 120.5 . . ?
C4O C5O C6O 121.1(4) . . ?
C4O C5O H5O 119.4 . . ?
C6O C5O H5O 119.4 . . ?
C1O C6O C5O 120.0(4) . . ?
C1O C6O H6O 120.0 . . ?
C5O C6O H6O 120.0 . . ?
C11 O61 Zn3 128.6(2) . . ?
C11 O62 Zn4 131.4(2) . . ?
O62 C11 O61 125.3(3) . . ?
O62 C11 C12 116.9(3) . . ?
O61 C11 C12 117.7(3) . . ?
C1P C12 C1R 110.4(3) . . ?
C1P C12 C1Q 112.3(3) . . ?
C1R C12 C1Q 109.4(3) . . ?
C1P C12 C11 107.2(3) . . ?
C1R C12 C11 114.2(3) . . ?
C1Q C12 C11 103.1(3) . . ?
C2P C1P C6P 118.6(4) . . ?
C2P C1P C12 123.1(3) . . ?
C6P C1P C12 118.3(3) . . ?
C1P C2P C3P 120.4(4) . . ?
C1P C2P H2P 119.8 . . ?
C3P C2P H2P 119.8 . . ?
C4P C3P C2P 120.2(4) . . ?
C4P C3P H3P 119.9 . . ?
C2P C3P H3P 119.9 . . ?
C5P C4P C3P 119.4(4) . . ?
C5P C4P H4P 120.3 . . ?
C3P C4P H4P 120.3 . . ?
C6P C5P C4P 120.4(4) . . ?
C6P C5P H5P 119.8 . . ?
C4P C5P H5P 119.8 . . ?
C5P C6P C1P 120.8(4) . . ?
C5P C6P H6P 119.6 . . ?
C1P C6P H6P 119.6 . . ?
C2Q C1Q C6Q 117.7(3) . . ?
C2Q C1Q C12 121.4(3) . . ?
C6Q C1Q C12 120.9(3) . . ?
C1Q C2Q C3Q 121.1(3) . . ?
C1Q C2Q H2Q 119.5 . . ?
C3Q C2Q H2Q 119.5 . . ?
C4Q C3Q C2Q 120.5(4) . . ?
C4Q C3Q H3Q 119.8 . . ?
C2Q C3Q H3Q 119.8 . . ?
C3Q C4Q C5Q 119.1(3) . . ?
C3Q C4Q H4Q 120.5 . . ?
C5Q C4Q H4Q 120.5 . . ?
C4Q C5Q C6Q 120.9(4) . . ?
C4Q C5Q H5Q 119.5 . . ?
C6Q C5Q H5Q 119.5 . . ?
C5Q C6Q C1Q 120.8(4) . . ?
C5Q C6Q H6Q 119.6 . . ?
C1Q C6Q H6Q 119.6 . . ?
C6R C1R C2R 117.1(4) . . ?
C6R C1R C12 120.7(4) . . ?
C2R C1R C12 122.0(3) . . ?
C3R C2R C1R 121.1(4) . . ?
C3R C2R H2R 119.4 . . ?
C1R C2R H2R 119.4 . . ?
C4R C3R C2R 120.3(5) . . ?
C4R C3R H3R 119.9 . . ?
C2R C3R H3R 119.9 . . ?
C5R C4R C3R 119.6(4) . . ?
C5R C4R H4R 120.2 . . ?
C3R C4R H4R 120.2 . . ?
C4R C5R C6R 120.0(4) . . ?
C4R C5R H5R 120.0 . . ?
C6R C5R H5R 120.0 . . ?
C1R C6R C5R 121.8(4) . . ?
C1R C6R H6R 119.1 . . ?
C5R C6R H6R 119.1 . . ?
C1S N1 Zn1 172.5(3) . . ?
N1 C1S C2S 179.3(5) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1T N2 Zn1 140.1(3) . . ?
N2 C1T C2T 177.2(4) . . ?
C1T C2T H2T1 109.5 . . ?
C1T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C1T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
N3 C1U C2U 179.1(5) . . ?
C1U C2U H2U1 109.5 . . ?
C1U C2U H2U2 109.5 . . ?
H2U1 C2U H2U2 109.5 . . ?
C1U C2U H2U3 109.5 . . ?
H2U1 C2U H2U3 109.5 . . ?
H2U2 C2U H2U3 109.5 . . ?
N4 C1V C2V 178.3(6) . . ?
C1V C2V H2V1 109.5 . . ?
C1V C2V H2V2 109.5 . . ?
H2V1 C2V H2V2 109.5 . . ?
C1V C2V H2V3 109.5 . . ?
H2V1 C2V H2V3 109.5 . . ?
H2V2 C2V H2V3 109.5 . . ?
N5 C1W C2W 178.0(8) . . ?
C1W C2W H2W1 109.5 . . ?
C1W C2W H2W2 109.5 . . ?
H2W1 C2W H2W2 109.5 . . ?
C1W C2W H2W3 109.5 . . ?
H2W1 C2W H2W3 109.5 . . ?
H2W2 C2W H2W3 109.5 . . ?
N61 C1X1 C2X1 177.2(14) . . ?
C1X1 C2X1 H2X1 109.5 . . ?
C1X1 C2X1 H2X2 109.5 . . ?
H2X1 C2X1 H2X2 109.5 . . ?
C1X1 C2X1 H2X3 109.5 . . ?
H2X1 C2X1 H2X3 109.5 . . ?
H2X2 C2X1 H2X3 109.5 . . ?
N62 C1X2 C2X2 163(2) . . ?
C1X2 C2X2 H2X4 109.5 . . ?
C1X2 C2X2 H2X5 109.5 . . ?
H2X4 C2X2 H2X5 109.5 . . ?
C1X2 C2X2 H2X6 109.5 . . ?
H2X4 C2X2 H2X6 109.5 . . ?
H2X5 C2X2 H2X6 109.5 . . ?
N71 C1Y1 C2Y1 165(4) . . ?
C1Y1 C2Y1 H2Y1 109.5 . . ?
C1Y1 C2Y1 H2Y2 109.5 . . ?
H2Y1 C2Y1 H2Y2 109.5 . . ?
C1Y1 C2Y1 H2Y3 109.5 . . ?
H2Y1 C2Y1 H2Y3 109.5 . . ?
H2Y2 C2Y1 H2Y3 109.5 . . ?
N72 C1Y2 C2Y2 168(2) . . ?
C1Y2 C2Y2 H2Y4 109.5 . . ?
C1Y2 C2Y2 H2Y5 109.5 . . ?
H2Y4 C2Y2 H2Y5 109.5 . . ?
C1Y2 C2Y2 H2Y6 109.5 . . ?
H2Y4 C2Y2 H2Y6 109.5 . . ?
H2Y5 C2Y2 H2Y6 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
Zn1 O01 2.042(2) . ?
Zn1 O41 2.053(2) . ?
Zn1 O11 2.081(2) . ?
Zn1 O21 2.095(2) . ?
Zn1 N2 2.179(3) . ?
Zn1 N1 2.206(3) . ?
Zn2 O01 1.936(2) . ?
Zn2 O12 1.939(2) . ?
Zn2 O51 1.975(3) . ?
Zn2 O31 1.977(2) . ?
Zn2 Zn3 3.1353(10) . ?
Zn3 O01 1.920(2) . ?
Zn3 O22 1.936(2) . ?
Zn3 O32 1.964(2) . ?
Zn3 O61 1.971(3) . ?
Zn3 Zn4 3.1383(11) . ?
Zn4 O01 1.920(2) . ?
Zn4 O42 1.931(2) . ?
Zn4 O62 1.966(2) . ?
Zn4 O52 1.969(2) . ?
O11 C01 1.242(4) . ?
O12 C01 1.282(4) . ?
C01 C02 1.547(5) . ?
C02 C1A 1.531(5) . ?
C02 C1C 1.546(5) . ?
C02 C1B 1.551(5) . ?
C1A C2A 1.387(5) . ?
C1A C6A 1.390(5) . ?
C2A C3A 1.380(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.370(6) . ?
C3A H3A 0.9500 . ?
C4A CA 1.381(5) . ?
C4A H4A 0.9500 . ?
CA C6A 1.385(5) . ?
CA H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C6B 1.385(5) . ?
C1B C2B 1.392(5) . ?
C2B C3B 1.381(5) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.384(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.373(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.388(5) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C6C 1.383(5) . ?
C1C C2C 1.395(5) . ?
C2C C3C 1.382(5) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.370(6) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.386(6) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.388(5) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
O21 C03 1.248(4) . ?
O22 C03 1.280(4) . ?
C03 C04 1.542(5) . ?
C04 C1F 1.538(5) . ?
C04 C1E 1.545(5) . ?
C04 C1D 1.550(5) . ?
C1D C6D 1.376(5) . ?
C1D C2D 1.403(5) . ?
C2D C3D 1.390(5) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.388(6) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.386(6) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.392(6) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C1E C6E 1.386(5) . ?
C1E C2E 1.387(5) . ?
C2E C3E 1.403(5) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.365(6) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.382(6) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.396(5) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1F C6F 1.388(5) . ?
C1F C2F 1.390(5) . ?
C2F C3F 1.396(5) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.388(6) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.367(6) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.378(6) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
O31 C05 1.260(4) . ?
O32 C05 1.266(4) . ?
C05 C06 1.553(5) . ?
C06 C1H 1.544(5) . ?
C06 C1I 1.546(5) . ?
C06 C1G 1.553(5) . ?
C1G C6G 1.379(5) . ?
C1G C2G 1.399(5) . ?
C2G C3G 1.379(5) . ?
C2G H2G 0.9500 . ?
C3G C4G 1.374(6) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.374(6) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.385(5) . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
C1H C2H 1.389(5) . ?
C1H C6H 1.396(5) . ?
C2H C3H 1.390(5) . ?
C2H H2H 0.9500 . ?
C3H C4H 1.378(5) . ?
C3H H3H 0.9500 . ?
C4H C5H 1.379(5) . ?
C4H H4H 0.9500 . ?
C5H C6H 1.380(5) . ?
C5H H5H 0.9500 . ?
C6H H6H 0.9500 . ?
C1I C2I 1.384(5) . ?
C1I C6I 1.396(5) . ?
C2I C3I 1.393(5) . ?
C2I H2I 0.9500 . ?
C3I C4I 1.385(5) . ?
C3I H3I 0.9500 . ?
C4I C5I 1.375(5) . ?
C4I H4I 0.9500 . ?
C5I C6I 1.394(5) . ?
C5I H5I 0.9500 . ?
C6I H6I 0.9500 . ?
O41 C07 1.230(4) . ?
O42 C07 1.274(4) . ?
C07 C08 1.559(5) . ?
C08 C1K 1.540(5) . ?
C08 C1L 1.544(5) . ?
C08 C1J 1.545(5) . ?
C1J C6J 1.391(5) . ?
C1J C2J 1.399(5) . ?
C2J C3J 1.381(5) . ?
C2J H2J 0.9500 . ?
C3J C4J 1.371(6) . ?
C3J H3J 0.9500 . ?
C4J C5J 1.360(6) . ?
C4J H4J 0.9500 . ?
C5J C6J 1.400(6) . ?
C5J H5J 0.9500 . ?
C6J H6J 0.9500 . ?
C1K C6K 1.388(5) . ?
C1K C2K 1.389(5) . ?
C2K C3K 1.380(5) . ?
C2K H2K 0.9500 . ?
C3K C4K 1.374(5) . ?
C3K H3K 0.9500 . ?
C4K C5K 1.384(5) . ?
C4K H4K 0.9500 . ?
C5K C6K 1.381(5) . ?
C5K H5K 0.9500 . ?
C6K H6K 0.9500 . ?
C1L C2L 1.386(5) . ?
C1L C6L 1.394(5) . ?
C2L C3L 1.387(5) . ?
C2L H2L 0.9500 . ?
C3L C4L 1.385(6) . ?
C3L H3L 0.9500 . ?
C4L C5L 1.384(6) . ?
C4L H4L 0.9500 . ?
C5L C6L 1.383(5) . ?
C5L H5L 0.9500 . ?
C6L H6L 0.9500 . ?
O51 C09 1.249(4) . ?
O52 C09 1.271(4) . ?
C09 C10 1.553(5) . ?
C10 C1M 1.541(5) . ?
C10 C1O 1.548(5) . ?
C10 C1N 1.550(5) . ?
C1M C2M 1.379(5) . ?
C1M C6M 1.388(5) . ?
C2M C3M 1.390(6) . ?
C2M H2M 0.9500 . ?
C3M C4M 1.377(6) . ?
C3M H3M 0.9500 . ?
C4M C5M 1.365(6) . ?
C4M H4M 0.9500 . ?
C5M C6M 1.389(5) . ?
C5M H5M 0.9500 . ?
C6M H6M 0.9500 . ?
C1N C6N 1.385(5) . ?
C1N C2N 1.402(5) . ?
C2N C3N 1.389(5) . ?
C2N H2N 0.9500 . ?
C3N C4N 1.370(5) . ?
C3N H3N 0.9500 . ?
C4N C5N 1.374(5) . ?
C4N H4N 0.9500 . ?
C5N C6N 1.392(5) . ?
C5N H5N 0.9500 . ?
C6N H6N 0.9500 . ?
C1O C6O 1.390(5) . ?
C1O C2O 1.401(5) . ?
C2O C3O 1.397(5) . ?
C2O H2O 0.9500 . ?
C3O C4O 1.367(6) . ?
C3O H3O 0.9500 . ?
C4O C5O 1.379(6) . ?
C4O H4O 0.9500 . ?
C5O C6O 1.403(5) . ?
C5O H5O 0.9500 . ?
C6O H6O 0.9500 . ?
O61 C11 1.259(4) . ?
O62 C11 1.245(4) . ?
C11 C12 1.564(5) . ?
C12 C1P 1.535(5) . ?
C12 C1R 1.535(5) . ?
C12 C1Q 1.550(5) . ?
C1P C2P 1.374(5) . ?
C1P C6P 1.407(5) . ?
C2P C3P 1.399(5) . ?
C2P H2P 0.9500 . ?
C3P C4P 1.387(6) . ?
C3P H3P 0.9500 . ?
C4P C5P 1.380(6) . ?
C4P H4P 0.9500 . ?
C5P C6P 1.373(5) . ?
C5P H5P 0.9500 . ?
C6P H6P 0.9500 . ?
C1Q C2Q 1.393(5) . ?
C1Q C6Q 1.403(5) . ?
C2Q C3Q 1.393(5) . ?
C2Q H2Q 0.9500 . ?
C3Q C4Q 1.381(5) . ?
C3Q H3Q 0.9500 . ?
C4Q C5Q 1.381(5) . ?
C4Q H4Q 0.9500 . ?
C5Q C6Q 1.385(5) . ?
C5Q H5Q 0.9500 . ?
C6Q H6Q 0.9500 . ?
C1R C6R 1.385(5) . ?
C1R C2R 1.399(5) . ?
C2R C3R 1.386(6) . ?
C2R H2R 0.9500 . ?
C3R C4R 1.384(6) . ?
C3R H3R 0.9500 . ?
C4R C5R 1.365(6) . ?
C4R H4R 0.9500 . ?
C5R C6R 1.394(6) . ?
C5R H5R 0.9500 . ?
C6R H6R 0.9500 . ?
N1 C1S 1.140(5) . ?
C1S C2S 1.454(5) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2 C1T 1.158(5) . ?
C1T C2T 1.439(6) . ?
C2T H2T1 0.9800 . ?
C2T H2T2 0.9800 . ?
C2T H2T3 0.9800 . ?
N3 C1U 1.133(5) . ?
C1U C2U 1.465(6) . ?
C2U H2U1 0.9800 . ?
C2U H2U2 0.9800 . ?
C2U H2U3 0.9800 . ?
N4 C1V 1.148(7) . ?
C1V C2V 1.445(8) . ?
C2V H2V1 0.9800 . ?
C2V H2V2 0.9800 . ?
C2V H2V3 0.9800 . ?
N5 C1W 1.197(9) . ?
C1W C2W 1.405(9) . ?
C2W H2W1 0.9800 . ?
C2W H2W2 0.9800 . ?
C2W H2W3 0.9800 . ?
N61 C1X1 1.149(12) . ?
C1X1 C2X1 1.418(14) . ?
C2X1 H2X1 0.9800 . ?
C2X1 H2X2 0.9800 . ?
C2X1 H2X3 0.9800 . ?
N62 C1X2 1.178(16) . ?
C1X2 C2X2 1.462(15) . ?
C2X2 H2X4 0.9800 . ?
C2X2 H2X5 0.9800 . ?
C2X2 H2X6 0.9800 . ?
N71 C1Y1 1.195(17) . ?
C1Y1 C2Y1 1.452(17) . ?
C2Y1 H2Y1 0.9800 . ?
C2Y1 H2Y2 0.9800 . ?
C2Y1 H2Y3 0.9800 . ?
N72 C1Y2 1.176(15) . ?
C1Y2 C2Y2 1.430(15) . ?
C2Y2 H2Y4 0.9800 . ?
C2Y2 H2Y5 0.9800 . ?
C2Y2 H2Y6 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2S H2S3 N4 0.98 2.48 3.427(6) 163.8 .
C2U H2U2 O42 0.98 2.56 3.348(5) 137.1 .
C2V H2V1 O22 0.98 2.60 3.286(5) 126.8 .
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
Zn1 O11 C01 O12 -37.3(5) . . . . ?
Zn1 O11 C01 C02 136.9(3) . . . . ?
Zn2 O12 C01 O11 -7.4(5) . . . . ?
Zn2 O12 C01 C02 178.3(2) . . . . ?
O11 C01 C02 C1A 137.0(3) . . . . ?
O12 C01 C02 C1A -48.4(4) . . . . ?
O11 C01 C02 C1C 17.9(4) . . . . ?
O12 C01 C02 C1C -167.4(3) . . . . ?
O11 C01 C02 C1B -101.0(3) . . . . ?
O12 C01 C02 C1B 73.7(4) . . . . ?
C1C C02 C1A C2A -74.1(4) . . . . ?
C01 C02 C1A C2A 163.5(3) . . . . ?
C1B C02 C1A C2A 48.8(4) . . . . ?
C1C C02 C1A C6A 99.3(4) . . . . ?
C01 C02 C1A C6A -23.2(5) . . . . ?
C1B C02 C1A C6A -137.8(3) . . . . ?
C6A C1A C2A C3A 1.9(6) . . . . ?
C02 C1A C2A C3A 175.6(3) . . . . ?
C1A C2A C3A C4A -0.2(6) . . . . ?
C2A C3A C4A CA -1.6(6) . . . . ?
C3A C4A CA C6A 1.6(6) . . . . ?
C4A CA C6A C1A 0.2(6) . . . . ?
C2A C1A C6A CA -2.0(5) . . . . ?
C02 C1A C6A CA -175.5(3) . . . . ?
C1A C02 C1B C6B 17.1(5) . . . . ?
C1C C02 C1B C6B 136.3(4) . . . . ?
C01 C02 C1B C6B -105.2(4) . . . . ?
C1A C02 C1B C2B -170.3(3) . . . . ?
C1C C02 C1B C2B -51.2(4) . . . . ?
C01 C02 C1B C2B 67.4(4) . . . . ?
C6B C1B C2B C3B -3.3(5) . . . . ?
C02 C1B C2B C3B -176.3(3) . . . . ?
C1B C2B C3B C4B 0.2(6) . . . . ?
C2B C3B C4B C5B 2.4(6) . . . . ?
C3B C4B C5B C6B -1.7(6) . . . . ?
C2B C1B C6B C5B 3.9(6) . . . . ?
C02 C1B C6B C5B 176.4(3) . . . . ?
C4B C5B C6B C1B -1.5(6) . . . . ?
C1A C02 C1C C6C 95.9(4) . . . . ?
C01 C02 C1C C6C -140.0(3) . . . . ?
C1B C02 C1C C6C -28.0(4) . . . . ?
C1A C02 C1C C2C -77.3(4) . . . . ?
C01 C02 C1C C2C 46.8(4) . . . . ?
C1B C02 C1C C2C 158.8(3) . . . . ?
C6C C1C C2C C3C 0.5(6) . . . . ?
C02 C1C C2C C3C 174.0(3) . . . . ?
C1C C2C C3C C4C -0.6(6) . . . . ?
C2C C3C C4C C5C 0.0(6) . . . . ?
C3C C4C C5C C6C 0.6(6) . . . . ?
C2C C1C C6C C5C 0.1(5) . . . . ?
C02 C1C C6C C5C -173.3(3) . . . . ?
C4C C5C C6C C1C -0.7(6) . . . . ?
Zn1 O21 C03 O22 40.7(5) . . . . ?
Zn1 O21 C03 C04 -134.3(3) . . . . ?
Zn3 O22 C03 O21 11.0(5) . . . . ?
Zn3 O22 C03 C04 -173.9(2) . . . . ?
O21 C03 C04 C1F -153.4(3) . . . . ?
O22 C03 C04 C1F 31.2(4) . . . . ?
O21 C03 C04 C1E -36.0(5) . . . . ?
O22 C03 C04 C1E 148.6(3) . . . . ?
O21 C03 C04 C1D 84.9(4) . . . . ?
O22 C03 C04 C1D -90.5(3) . . . . ?
C1F C04 C1D C6D 151.1(3) . . . . ?
C03 C04 C1D C6D -88.1(4) . . . . ?
C1E C04 C1D C6D 33.2(5) . . . . ?
C1F C04 C1D C2D -37.2(4) . . . . ?
C03 C04 C1D C2D 83.5(4) . . . . ?
C1E C04 C1D C2D -155.2(3) . . . . ?
C6D C1D C2D C3D -2.8(6) . . . . ?
C04 C1D C2D C3D -174.6(3) . . . . ?
C1D C2D C3D C4D 1.0(6) . . . . ?
C2D C3D C4D C5D 1.1(6) . . . . ?
C3D C4D C5D C6D -1.4(7) . . . . ?
C2D C1D C6D C5D 2.5(6) . . . . ?
C04 C1D C6D C5D 174.2(3) . . . . ?
C4D C5D C6D C1D -0.4(6) . . . . ?
C1F C04 C1E C6E -77.8(4) . . . . ?
C03 C04 C1E C6E 159.6(3) . . . . ?
C1D C04 C1E C6E 46.1(5) . . . . ?
C1F C04 C1E C2E 93.3(4) . . . . ?
C03 C04 C1E C2E -29.3(5) . . . . ?
C1D C04 C1E C2E -142.8(3) . . . . ?
C6E C1E C2E C3E -0.6(6) . . . . ?
C04 C1E C2E C3E -171.6(3) . . . . ?
C1E C2E C3E C4E 0.8(6) . . . . ?
C2E C3E C4E C5E -0.6(6) . . . . ?
C3E C4E C5E C6E 0.3(6) . . . . ?
C2E C1E C6E C5E 0.2(6) . . . . ?
C04 C1E C6E C5E 171.5(4) . . . . ?
C4E C5E C6E C1E 0.0(6) . . . . ?
C03 C04 C1F C6F -148.2(3) . . . . ?
C1E C04 C1F C6F 88.6(4) . . . . ?
C1D C04 C1F C6F -34.7(4) . . . . ?
C03 C04 C1F C2F 41.2(4) . . . . ?
C1E C04 C1F C2F -82.0(4) . . . . ?
C1D C04 C1F C2F 154.7(3) . . . . ?
C6F C1F C2F C3F 1.2(5) . . . . ?
C04 C1F C2F C3F 172.2(3) . . . . ?
C1F C2F C3F C4F 0.1(6) . . . . ?
C2F C3F C4F C5F -1.0(6) . . . . ?
C3F C4F C5F C6F 0.5(6) . . . . ?
C4F C5F C6F C1F 0.9(6) . . . . ?
C2F C1F C6F C5F -1.7(5) . . . . ?
C04 C1F C6F C5F -172.5(3) . . . . ?
Zn2 O31 C05 O32 25.6(5) . . . . ?
Zn2 O31 C05 C06 -156.6(2) . . . . ?
Zn3 O32 C05 O31 -15.5(5) . . . . ?
Zn3 O32 C05 C06 166.7(2) . . . . ?
O31 C05 C06 C1H -177.0(3) . . . . ?
O32 C05 C06 C1H 0.9(4) . . . . ?
O31 C05 C06 C1I -57.6(4) . . . . ?
O32 C05 C06 C1I 120.3(3) . . . . ?
O31 C05 C06 C1G 63.3(4) . . . . ?
O32 C05 C06 C1G -118.8(3) . . . . ?
C1H C06 C1G C6G 33.6(4) . . . . ?
C1I C06 C1G C6G -87.1(4) . . . . ?
C05 C06 C1G C6G 153.8(3) . . . . ?
C1H C06 C1G C2G -150.9(3) . . . . ?
C1I C06 C1G C2G 88.4(4) . . . . ?
C05 C06 C1G C2G -30.6(4) . . . . ?
C6G C1G C2G C3G -1.7(5) . . . . ?
C06 C1G C2G C3G -177.3(3) . . . . ?
C1G C2G C3G C4G 0.1(6) . . . . ?
C2G C3G C4G C5G 1.8(6) . . . . ?
C3G C4G C5G C6G -2.1(6) . . . . ?
C2G C1G C6G C5G 1.3(6) . . . . ?
C06 C1G C6G C5G 177.2(3) . . . . ?
C4G C5G C6G C1G 0.5(6) . . . . ?
C1I C06 C1H C2H 3.4(4) . . . . ?
C05 C06 C1H C2H 120.9(4) . . . . ?
C1G C06 C1H C2H -117.4(4) . . . . ?
C1I C06 C1H C6H -179.9(3) . . . . ?
C05 C06 C1H C6H -62.4(4) . . . . ?
C1G C06 C1H C6H 59.3(4) . . . . ?
C6H C1H C2H C3H 0.2(5) . . . . ?
C06 C1H C2H C3H 177.0(3) . . . . ?
C1H C2H C3H C4H 0.5(6) . . . . ?
C2H C3H C4H C5H -0.5(6) . . . . ?
C3H C4H C5H C6H -0.2(6) . . . . ?
C4H C5H C6H C1H 0.9(6) . . . . ?
C2H C1H C6H C5H -0.9(5) . . . . ?
C06 C1H C6H C5H -177.7(3) . . . . ?
C1H C06 C1I C2I 79.1(4) . . . . ?
C05 C06 C1I C2I -39.7(4) . . . . ?
C1G C06 C1I C2I -161.3(3) . . . . ?
C1H C06 C1I C6I -94.6(4) . . . . ?
C05 C06 C1I C6I 146.6(3) . . . . ?
C1G C06 C1I C6I 24.9(4) . . . . ?
C6I C1I C2I C3I -0.3(5) . . . . ?
C06 C1I C2I C3I -174.3(3) . . . . ?
C1I C2I C3I C4I 0.9(6) . . . . ?
C2I C3I C4I C5I -0.2(6) . . . . ?
C3I C4I C5I C6I -1.0(6) . . . . ?
C4I C5I C6I C1I 1.5(5) . . . . ?
C2I C1I C6I C5I -0.9(5) . . . . ?
C06 C1I C6I C5I 172.9(3) . . . . ?
Zn1 O41 C07 O42 20.6(6) . . . . ?
Zn1 O41 C07 C08 -160.4(2) . . . . ?
Zn4 O42 C07 O41 -16.9(5) . . . . ?
Zn4 O42 C07 C08 164.1(2) . . . . ?
O41 C07 C08 C1K 117.5(3) . . . . ?
O42 C07 C08 C1K -63.4(4) . . . . ?
O41 C07 C08 C1L -121.5(3) . . . . ?
O42 C07 C08 C1L 57.6(4) . . . . ?
O41 C07 C08 C1J 2.6(4) . . . . ?
O42 C07 C08 C1J -178.3(3) . . . . ?
C1K C08 C1J C6J 104.9(4) . . . . ?
C1L C08 C1J C6J -19.5(5) . . . . ?
C07 C08 C1J C6J -137.4(3) . . . . ?
C1K C08 C1J C2J -66.7(4) . . . . ?
C1L C08 C1J C2J 168.9(3) . . . . ?
C07 C08 C1J C2J 51.0(4) . . . . ?
C6J C1J C2J C3J 1.7(5) . . . . ?
C08 C1J C2J C3J 173.7(3) . . . . ?
C1J C2J C3J C4J -0.5(6) . . . . ?
C2J C3J C4J C5J -0.7(6) . . . . ?
C3J C4J C5J C6J 0.7(6) . . . . ?
C2J C1J C6J C5J -1.7(5) . . . . ?
C08 C1J C6J C5J -173.4(3) . . . . ?
C4J C5J C6J C1J 0.5(6) . . . . ?
C1L C08 C1K C6K 54.1(4) . . . . ?
C1J C08 C1K C6K -70.9(4) . . . . ?
C07 C08 C1K C6K 168.9(3) . . . . ?
C1L C08 C1K C2K -133.0(4) . . . . ?
C1J C08 C1K C2K 102.0(4) . . . . ?
C07 C08 C1K C2K -18.2(5) . . . . ?
C6K C1K C2K C3K 0.0(6) . . . . ?
C08 C1K C2K C3K -173.0(3) . . . . ?
C1K C2K C3K C4K -0.6(6) . . . . ?
C2K C3K C4K C5K 0.8(6) . . . . ?
C3K C4K C5K C6K -0.4(6) . . . . ?
C4K C5K C6K C1K -0.1(6) . . . . ?
C2K C1K C6K C5K 0.4(6) . . . . ?
C08 C1K C6K C5K 173.6(3) . . . . ?
C1K C08 C1L C2L 18.9(4) . . . . ?
C1J C08 C1L C2L 138.3(3) . . . . ?
C07 C08 C1L C2L -99.0(4) . . . . ?
C1K C08 C1L C6L -168.3(3) . . . . ?
C1J C08 C1L C6L -49.0(4) . . . . ?
C07 C08 C1L C6L 73.8(4) . . . . ?
C6L C1L C2L C3L 0.9(5) . . . . ?
C08 C1L C2L C3L 173.8(3) . . . . ?
C1L C2L C3L C4L 0.4(6) . . . . ?
C2L C3L C4L C5L -0.3(6) . . . . ?
C3L C4L C5L C6L -1.2(6) . . . . ?
C4L C5L C6L C1L 2.6(6) . . . . ?
C2L C1L C6L C5L -2.4(5) . . . . ?
C08 C1L C6L C5L -175.5(3) . . . . ?
Zn2 O51 C09 O52 21.2(5) . . . . ?
Zn2 O51 C09 C10 -156.0(2) . . . . ?
Zn4 O52 C09 O51 -18.6(5) . . . . ?
Zn4 O52 C09 C10 158.6(2) . . . . ?
O51 C09 C10 C1M -146.4(3) . . . . ?
O52 C09 C10 C1M 36.2(4) . . . . ?
O51 C09 C10 C1O -25.4(4) . . . . ?
O52 C09 C10 C1O 157.2(3) . . . . ?
O51 C09 C10 C1N 93.4(4) . . . . ?
O52 C09 C10 C1N -84.0(4) . . . . ?
C1O C10 C1M C2M -73.5(4) . . . . ?
C1N C10 C1M C2M 165.8(3) . . . . ?
C09 C10 C1M C2M 49.0(4) . . . . ?
C1O C10 C1M C6M 102.3(4) . . . . ?
C1N C10 C1M C6M -18.3(4) . . . . ?
C09 C10 C1M C6M -135.2(3) . . . . ?
C6M C1M C2M C3M -2.0(5) . . . . ?
C10 C1M C2M C3M 174.0(3) . . . . ?
C1M C2M C3M C4M -0.2(6) . . . . ?
C2M C3M C4M C5M 1.7(6) . . . . ?
C3M C4M C5M C6M -1.0(6) . . . . ?
C2M C1M C6M C5M 2.7(5) . . . . ?
C10 C1M C6M C5M -173.2(3) . . . . ?
C4M C5M C6M C1M -1.3(6) . . . . ?
C1M C10 C1N C6N 89.3(4) . . . . ?
C1O C10 C1N C6N -31.5(4) . . . . ?
C09 C10 C1N C6N -152.1(3) . . . . ?
C1M C10 C1N C2N -87.5(4) . . . . ?
C1O C10 C1N C2N 151.6(3) . . . . ?
C09 C10 C1N C2N 31.1(4) . . . . ?
C6N C1N C2N C3N 1.1(5) . . . . ?
C10 C1N C2N C3N 178.0(3) . . . . ?
C1N C2N C3N C4N -0.8(6) . . . . ?
C2N C3N C4N C5N -0.4(6) . . . . ?
C3N C4N C5N C6N 1.3(6) . . . . ?
C2N C1N C6N C5N -0.2(5) . . . . ?
C10 C1N C6N C5N -177.2(3) . . . . ?
C4N C5N C6N C1N -1.0(6) . . . . ?
C1M C10 C1O C6O -5.9(5) . . . . ?
C1N C10 C1O C6O 116.1(4) . . . . ?
C09 C10 C1O C6O -126.8(4) . . . . ?
C1M C10 C1O C2O 178.2(3) . . . . ?
C1N C10 C1O C2O -59.7(4) . . . . ?
C09 C10 C1O C2O 57.4(4) . . . . ?
C6O C1O C2O C3O 0.6(5) . . . . ?
C10 C1O C2O C3O 176.6(3) . . . . ?
C1O C2O C3O C4O -1.4(6) . . . . ?
C2O C3O C4O C5O 1.4(6) . . . . ?
C3O C4O C5O C6O -0.7(6) . . . . ?
C2O C1O C6O C5O 0.0(5) . . . . ?
C10 C1O C6O C5O -175.9(3) . . . . ?
C4O C5O C6O C1O 0.0(6) . . . . ?
Zn4 O62 C11 O61 -18.0(5) . . . . ?
Zn4 O62 C11 C12 157.1(2) . . . . ?
Zn3 O61 C11 O62 14.4(5) . . . . ?
Zn3 O61 C11 C12 -160.7(2) . . . . ?
O62 C11 C12 C1P 20.8(4) . . . . ?
O61 C11 C12 C1P -163.7(3) . . . . ?
O62 C11 C12 C1R 143.4(3) . . . . ?
O61 C11 C12 C1R -41.0(4) . . . . ?
O62 C11 C12 C1Q -97.9(3) . . . . ?
O61 C11 C12 C1Q 77.6(4) . . . . ?
C1R C12 C1P C2P 116.8(4) . . . . ?
C1Q C12 C1P C2P -5.6(5) . . . . ?
C11 C12 C1P C2P -118.2(4) . . . . ?
C1R C12 C1P C6P -62.6(4) . . . . ?
C1Q C12 C1P C6P 174.9(3) . . . . ?
C11 C12 C1P C6P 62.4(4) . . . . ?
C6P C1P C2P C3P 2.0(6) . . . . ?
C12 C1P C2P C3P -177.5(4) . . . . ?
C1P C2P C3P C4P -0.4(6) . . . . ?
C2P C3P C4P C5P -1.6(7) . . . . ?
C3P C4P C5P C6P 2.0(7) . . . . ?
C4P C5P C6P C1P -0.5(6) . . . . ?
C2P C1P C6P C5P -1.5(6) . . . . ?
C12 C1P C6P C5P 178.0(4) . . . . ?
C1P C12 C1Q C2Q 106.7(4) . . . . ?
C1R C12 C1Q C2Q -16.3(5) . . . . ?
C11 C12 C1Q C2Q -138.2(3) . . . . ?
C1P C12 C1Q C6Q -73.6(4) . . . . ?
C1R C12 C1Q C6Q 163.5(3) . . . . ?
C11 C12 C1Q C6Q 41.5(4) . . . . ?
C6Q C1Q C2Q C3Q -2.3(5) . . . . ?
C12 C1Q C2Q C3Q 177.5(3) . . . . ?
C1Q C2Q C3Q C4Q 0.7(6) . . . . ?
C2Q C3Q C4Q C5Q 1.0(6) . . . . ?
C3Q C4Q C5Q C6Q -1.0(6) . . . . ?
C4Q C5Q C6Q C1Q -0.7(6) . . . . ?
C2Q C1Q C6Q C5Q 2.3(5) . . . . ?
C12 C1Q C6Q C5Q -177.4(3) . . . . ?
C1P C12 C1R C6R -20.0(5) . . . . ?
C1Q C12 C1R C6R 104.0(4) . . . . ?
C11 C12 C1R C6R -141.0(3) . . . . ?
C1P C12 C1R C2R 165.7(3) . . . . ?
C1Q C12 C1R C2R -70.3(4) . . . . ?
C11 C12 C1R C2R 44.8(5) . . . . ?
C6R C1R C2R C3R 0.4(6) . . . . ?
C12 C1R C2R C3R 174.9(4) . . . . ?
C1R C2R C3R C4R -0.2(6) . . . . ?
C2R C3R C4R C5R -0.8(7) . . . . ?
C3R C4R C5R C6R 1.5(6) . . . . ?
C2R C1R C6R C5R 0.4(6) . . . . ?
C12 C1R C6R C5R -174.2(4) . . . . ?
C4R C5R C6R C1R -1.3(6) . . . . ?
