#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:10:07 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284240 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/90/1569029.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_1569029
loop_
_publ_author_name
'Yuan, Amelia T.'
'Stillman, Martin J.'
_publ_section_title
;
 Arsenic binding to human metallothionein-3.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              5756
_journal_page_last               5767
_journal_paper_doi               10.1039/d3sc00400g
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_sum            'C112 H67 N24 O32 Zn10'
_chemical_formula_weight         2914.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           6
_space_group_name_Hall           'P -2y'
_space_group_name_H-M_alt        'P 1 m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif V88 by Daniel Kratzert, Freiburg 2022,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.269(4)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   18.0460(17)
_cell_length_b                   9.8055(10)
_cell_length_c                   24.994(3)
_cell_measurement_reflns_used    4651
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      59.171
_cell_measurement_theta_min      3.922
_cell_volume                     4148.8(8)
_computing_cell_refinement       'SAINT V8.40C'
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_data_reduction        'SAINT V8.40C'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8983
_diffrn_reflns_point_group_measured_fraction_full 0.498
_diffrn_reflns_point_group_measured_fraction_max 0.498
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.964
_diffrn_reflns_theta_min         1.639
_diffrn_source_current           2.23
_diffrn_source_voltage           69.71
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.310625
_exptl_absorpt_correction_T_min  0.18155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       block
_exptl_crystal_F_000             1463
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1220
_refine_ls_number_reflns         8983
_refine_ls_number_restraints     3684
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1335P)²+1.4759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.1847
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                8012
_reflns_number_total             8983
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  -0.00036
_twin_individual_twin_matrix_12  -0.5002
_twin_individual_twin_matrix_13  -1.00004
_twin_individual_twin_matrix_21  -1.0
_twin_individual_twin_matrix_22  -0.00023
_twin_individual_twin_matrix_23  0.00028
_twin_individual_twin_matrix_31  -0.00195
_twin_individual_twin_matrix_32  1.00004
_twin_individual_twin_matrix_33  0.00015
_cod_data_source_file            d3sc00400g2.cif
_cod_data_source_block           221029Li_LIDZ135301_0m_4_sq
_cod_depositor_comments          'Adding full bibliography for 1569029.cif.'
_cod_original_cell_volume        4148.8(7)
_cod_original_sg_symbol_H-M      'P m'
_cod_database_code               1569029
_shelx_shelxl_version_number     2019/1
_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   0.770
_shelx_estimated_absorpt_t_max   0.875
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 0.69353(10) 0.500000 0.89191(8) 0.0408(3) Uani 1 2 d S TU P . .
Zn02 Zn 0.52015(10) 0.000000 0.42312(8) 0.0346(3) Uani 1 2 d S T P . .
Zn03 Zn 0.32848(10) 0.500000 0.44405(9) 0.0387(3) Uani 1 2 d S T P . .
Zn04 Zn 0.33642(10) 0.000000 0.30230(8) 0.0385(3) Uani 1 2 d S TU P . .
Zn05 Zn 0.72161(10) 0.000000 0.51993(8) 0.0403(3) Uani 1 2 d S TU P . .
Zn06 Zn 0.51070(10) 0.500000 -0.07821(8) 0.0394(3) Uani 1 2 d S T P . .
Zn07 Zn 0.68980(10) 0.500000 0.37250(8) 0.0408(3) Uani 1 2 d S TU P . .
Zn08 Zn 0.34140(10) 0.000000 0.78617(8) 0.0462(4) Uani 1 2 d S TU P . .
Zn09 Zn 0.70430(10) 1.000000 1.03853(9) 0.0455(3) Uani 1 2 d S T P . .
Zn10 Zn 0.30863(10) 0.500000 -0.08288(9) 0.0463(4) Uani 1 2 d S TU P . .
C1_1 C 0.3251(4) 0.2643(7) 0.3631(3) 0.0435(14) Uani 1 1 d D U . . .
H1_1 H 0.276682 0.292352 0.335220 0.052 Uiso 1 1 calc R U . . .
C2_1 C 0.4270(3) 0.2569(6) 0.4372(3) 0.0371(12) Uani 1 1 d D U . . .
H2_1 H 0.465450 0.278182 0.473254 0.045 Uiso 1 1 calc R U . . .
N1_1 N 0.3650(3) 0.1541(6) 0.3580(2) 0.0396(11) Uani 1 1 d D U . . .
N2_1 N 0.4319(3) 0.1524(6) 0.4063(2) 0.0389(11) Uani 1 1 d D U . . .
N3_1 N 0.3608(3) 0.3316(6) 0.4121(3) 0.0428(12) Uani 1 1 d D U . . .
C1_2 C 0.6054(4) 0.7553(7) 0.9843(3) 0.0416(13) Uani 1 1 d D U . . .
H1_2 H 0.568731 0.774490 1.002858 0.050 Uiso 1 1 calc R U . . .
C2_2 C 0.7059(4) 0.7636(8) 0.9594(3) 0.0476(15) Uani 1 1 d D U . . .
H2_2 H 0.755489 0.788555 0.956889 0.057 Uiso 1 1 calc R U . . .
N1_2 N 0.5993(3) 0.6493(7) 0.9500(3) 0.0472(13) Uani 1 1 d D U . . .
N2_2 N 0.6648(3) 0.6573(7) 0.9333(3) 0.0477(13) Uani 1 1 d D U . . .
N3_2 N 0.6700(3) 0.8334(6) 0.9899(3) 0.0468(13) Uani 1 1 d D U . . .
C1_3 C 0.5971(4) 0.2623(8) 0.3966(3) 0.0478(15) Uani 1 1 d D U . . .
H1_3 H 0.549579 0.286816 0.366953 0.057 Uiso 1 1 calc R U . . .
C2_3 C 0.7164(4) 0.2611(7) 0.4525(3) 0.0479(16) Uani 1 1 d D U . . .
H2_3 H 0.770476 0.283410 0.471116 0.057 Uiso 1 1 calc R U . . .
N1_3 N 0.6038(3) 0.1570(6) 0.4294(3) 0.0457(13) Uani 1 1 d D U . . .
N2_3 N 0.6812(3) 0.1559(6) 0.4652(3) 0.0444(13) Uani 1 1 d D U . . .
N3_3 N 0.6656(3) 0.3337(7) 0.4094(3) 0.0509(14) Uani 1 1 d D U . . .
C1_4 C 0.5893(4) 0.0126(12) 0.5602(3) 0.0404(19) Uani 0.5 1 d D U P A -1
C2_4 C 0.5590(3) 0.0113(8) 0.61035(19) 0.046(2) Uani 0.5 1 d DG U P A -1
C3_4 C 0.4909(3) -0.0621(8) 0.6051(2) 0.052(2) Uani 0.5 1 d DG U P A -1
H3_4 H 0.464091 -0.110137 0.570807 0.062 Uiso 0.5 1 calc R U P A -1
C4_4 C 0.4621(3) -0.0652(7) 0.6499(2) 0.047(2) Uani 0.5 1 d DG U P A -1
H4_4 H 0.415568 -0.115303 0.646312 0.056 Uiso 0.5 1 calc R U P A -1
C5_4 C 0.5014(3) 0.0051(5) 0.7001(2) 0.0485(19) Uani 0.5 1 d DG U P A -1
C6_4 C 0.5694(3) 0.0785(5) 0.70534(18) 0.054(2) Uani 0.5 1 d DG U P A -1
C7_4 C 0.5983(3) 0.0816(6) 0.6605(2) 0.054(2) Uani 0.5 1 d DG U P A -1
C8_4 C 0.6664(3) 0.1549(8) 0.6658(3) 0.065(3) Uani 0.5 1 d DG U P A -1
H8_4 H 0.686050 0.157028 0.635117 0.078 Uiso 0.5 1 calc R U P A -1
C9_4 C 0.7056(4) 0.2252(10) 0.7159(3) 0.074(3) Uani 0.5 1 d DG U P A -1
H9_4 H 0.752144 0.275370 0.719516 0.089 Uiso 0.5 1 calc R U P A -1
C10_4 C 0.6768(5) 0.2222(9) 0.7608(3) 0.072(3) Uani 0.5 1 d DG U P A -1
H10_4 H 0.703623 0.270206 0.795021 0.087 Uiso 0.5 1 calc R U P A -1
C11_4 C 0.6087(4) 0.1488(7) 0.7555(2) 0.064(3) Uani 0.5 1 d DG U P A -1
H11_4 H 0.589008 0.146703 0.786130 0.077 Uiso 0.5 1 calc R U P A -1
C12_4 C 0.4679(4) 0.000000 0.7485(3) 0.059(2) Uani 0.5 1 d DS U P A -1
O1_4 O 0.5367(4) -0.001(7) 0.5117(2) 0.0392(13) Uani 0.5 1 d D U P A -1
O2_4 O 0.6601(4) -0.0230(12) 0.5706(3) 0.039(2) Uani 0.5 1 d D U P A -1
O3_4 O 0.3943(4) -0.0247(15) 0.7317(4) 0.058(3) Uani 0.5 1 d D U P A -1
O4_4 O 0.5080(5) -0.016(3) 0.7997(3) 0.047(4) Uani 0.5 1 d D U P A -1
C1_5 C 0.5628(4) 0.4908(16) 0.2720(3) 0.060(2) Uani 0.5 1 d D U P B -1
C2_5 C 0.5247(3) 0.5048(8) 0.20756(19) 0.057(2) Uani 0.5 1 d DG U P B -1
C3_5 C 0.5656(3) 0.4359(8) 0.1779(3) 0.049(2) Uani 0.5 1 d DG U P B -1
H3_5 H 0.612231 0.386733 0.198074 0.059 Uiso 0.5 1 calc R U P B -1
C4_5 C 0.5382(4) 0.4390(9) 0.1186(3) 0.051(3) Uani 0.5 1 d DG U P B -1
H4_5 H 0.566117 0.391858 0.098302 0.061 Uiso 0.5 1 calc R U P B -1
C5_5 C 0.4699(4) 0.5109(8) 0.08903(19) 0.045(2) Uani 0.5 1 d DG U P B -1
C6_5 C 0.4290(3) 0.5799(6) 0.11872(19) 0.054(2) Uani 0.5 1 d DG U P B -1
C7_5 C 0.4564(3) 0.5768(6) 0.17799(19) 0.054(2) Uani 0.5 1 d DG U P B -1
C8_5 C 0.4155(4) 0.6457(9) 0.2077(2) 0.059(3) Uani 0.5 1 d DG U P B -1
H8_5 H 0.434179 0.643665 0.248194 0.071 Uiso 0.5 1 calc R U P B -1
C9_5 C 0.3472(5) 0.7177(10) 0.1781(3) 0.066(3) Uani 0.5 1 d DG U P B -1
H9_5 H 0.319207 0.764826 0.198417 0.079 Uiso 0.5 1 calc R U P B -1
C10_5 C 0.3198(4) 0.7208(9) 0.1189(3) 0.065(3) Uani 0.5 1 d DG U P B -1
H10_5 H 0.273090 0.769954 0.098646 0.078 Uiso 0.5 1 calc R U P B -1
C11_5 C 0.3607(4) 0.6518(8) 0.0892(3) 0.058(3) Uani 0.5 1 d DG U P B -1
H11_5 H 0.341944 0.653921 0.048651 0.070 Uiso 0.5 1 calc R U P B -1
C12_5 C 0.4408(4) 0.5125(16) 0.0242(3) 0.039(2) Uani 0.5 1 d D U P B -1
O1_5 O 0.6373(4) 0.500000 0.2898(3) 0.0591(17) Uani 0.5 1 d DS U P B -1
O2_5 O 0.5240(5) 0.500000 0.3044(3) 0.066(2) Uani 0.5 1 d DS U P B -1
O3_5 O 0.4918(4) 0.500000 0.0008(3) 0.0487(16) Uani 0.5 1 d DS U P B -1
O4_5 O 0.3677(3) 0.500000 -0.0025(3) 0.0505(16) Uani 0.5 1 d DS U P B -1
C1_6 C 0.5568(5) 0.5457(13) 0.8003(4) 0.064(3) Uani 0.5 1 d D U P C -1
C2_6 C 0.5079(4) 0.5215(9) 0.7372(3) 0.080(3) Uani 0.5 1 d DG U P C -1
C3_6 C 0.5456(5) 0.4605(11) 0.7035(4) 0.088(4) Uani 0.5 1 d DG U P C -1
H3_6 H 0.599732 0.435554 0.719627 0.106 Uiso 0.5 1 calc R U P C -1
C4_6 C 0.5043(6) 0.4361(11) 0.6460(3) 0.099(4) Uani 0.5 1 d DG U P C -1
H4_6 H 0.530102 0.394409 0.622961 0.119 Uiso 0.5 1 calc R U P C -1
C5_6 C 0.4252(6) 0.4726(10) 0.6224(3) 0.108(4) Uani 0.5 1 d DG U P C -1
C6_6 C 0.3874(4) 0.5335(9) 0.6561(3) 0.109(4) Uani 0.5 1 d DG U P C -1
C7_6 C 0.4287(4) 0.5580(9) 0.7135(3) 0.096(4) Uani 0.5 1 d DG U P C -1
C8_6 C 0.3910(5) 0.6189(13) 0.7473(4) 0.108(4) Uani 0.5 1 d DG U P C -1
H8_6 H 0.419242 0.635618 0.786547 0.130 Uiso 0.5 1 calc R U P C -1
C9_6 C 0.3118(6) 0.6554(17) 0.7236(5) 0.117(5) Uani 0.5 1 d DG U P C -1
H9_6 H 0.286024 0.697082 0.746709 0.140 Uiso 0.5 1 calc R U P C -1
C10_6 C 0.2705(5) 0.6310(17) 0.6662(5) 0.117(5) Uani 0.5 1 d DG U P C -1
H10_6 H 0.216391 0.655939 0.650043 0.140 Uiso 0.5 1 calc R U P C -1
C11_6 C 0.3082(5) 0.5700(13) 0.6325(4) 0.116(5) Uani 0.5 1 d DG U P C -1
H11_6 H 0.279975 0.553334 0.593214 0.139 Uiso 0.5 1 calc R U P C -1
C12_6 C 0.3833(10) 0.4424(14) 0.5594(4) 0.099(4) Uani 0.5 1 d D U P C -1
O1_6 O 0.6306(4) 0.5320(12) 0.8119(4) 0.055(3) Uani 0.5 1 d D U P C -1
O2_6 O 0.5258(5) 0.505(4) 0.8357(3) 0.075(3) Uani 0.5 1 d D U P C -1
O3_6 O 0.4002(9) 0.5215(18) 0.5260(5) 0.091(4) Uani 0.5 1 d D U P C -1
O4_6 O 0.3524(12) 0.3279(14) 0.5412(6) 0.108(5) Uani 0.5 1 d D U P C -1
H4A_6 H 0.315661 0.312715 0.553807 0.162 Uiso 0.5 1 d R U P C -1
C1_7 C 0.8540(5) 0.5198(16) 0.4154(4) 0.083(4) Uani 0.5 1 d D U P B -1
C2_7 C 0.9369(5) 0.5200(10) 0.4126(4) 0.103(4) Uani 0.5 1 d D U P B -1
C3_7 C 0.9971(6) 0.4530(12) 0.4548(5) 0.114(4) Uani 0.5 1 d D U P B -1
H3_7 H 0.986246 0.407305 0.484730 0.137 Uiso 0.5 1 calc R U P B -1
C4_7 C 1.0734(7) 0.4526(15) 0.4531(6) 0.123(5) Uani 0.5 1 d D U P B -1
H4_7 H 1.114499 0.407567 0.482311 0.148 Uiso 0.5 1 calc R U P B -1
C5_7 C 1.0901(6) 0.5174(15) 0.4093(6) 0.120(4) Uani 0.5 1 d D U P B -1
C6_7 C 1.0301(6) 0.5842(12) 0.3670(5) 0.119(4) Uani 0.5 1 d D U P B -1
C7_7 C 0.9542(6) 0.5850(10) 0.3688(5) 0.114(4) Uani 0.5 1 d D U P B -1
C8_7 C 0.8955(8) 0.6531(14) 0.3261(6) 0.131(5) Uani 0.5 1 d D U P B -1
H8_7 H 0.843252 0.654211 0.326888 0.157 Uiso 0.5 1 calc R U P B -1
C9_7 C 0.9116(11) 0.7200(17) 0.2821(7) 0.134(5) Uani 0.5 1 d D U P B -1
H9_7 H 0.870642 0.765994 0.253206 0.161 Uiso 0.5 1 calc R U P B -1
C10_7 C 0.9878(11) 0.7189(17) 0.2808(7) 0.133(5) Uani 0.5 1 d D U P B -1
H10_7 H 0.999398 0.764595 0.251151 0.160 Uiso 0.5 1 calc R U P B -1
C11_7 C 1.0472(9) 0.6505(15) 0.3234(6) 0.125(5) Uani 0.5 1 d D U P B -1
H11_7 H 1.099477 0.649106 0.322614 0.150 Uiso 0.5 1 calc R U P B -1
C12_7 C 1.1727(7) 0.518(2) 0.4059(6) 0.119(5) Uani 0.5 1 d D U P B -1
O1_7 O 0.8459(8) 0.5277(15) 0.4630(5) 0.092(5) Uani 0.5 1 d D U P B -1
O2_7 O 0.7955(5) 0.516(3) 0.3702(4) 0.069(3) Uani 0.5 1 d D U P B -1
O3_7 O 1.2286(7) 0.520(2) 0.4520(7) 0.122(6) Uani 0.5 1 d D U P B -1
O4_7 O 1.1858(9) 0.514(5) 0.3597(7) 0.118(7) Uani 0.5 1 d D U P B -1
C1_8 C -0.1440(7) 0.0121(18) 0.5916(6) 0.133(5) Uani 0.5 1 d D U P A -1
C2_8 C -0.0606(4) -0.0011(12) 0.6350(4) 0.133(4) Uani 0.5 1 d DG U P A -1
C3_8 C -0.0001(6) 0.0667(14) 0.6235(4) 0.128(5) Uani 0.5 1 d DG U P A -1
H3_8 H -0.011472 0.119091 0.589626 0.153 Uiso 0.5 1 calc R U P A -1
C4_8 C 0.0769(5) 0.0580(15) 0.6616(4) 0.119(5) Uani 0.5 1 d DG U P A -1
H4_8 H 0.118292 0.104302 0.653815 0.142 Uiso 0.5 1 calc R U P A -1
C5_8 C 0.0935(4) -0.0186(14) 0.7112(4) 0.110(4) Uani 0.5 1 d DG U P A -1
C6_8 C 0.0330(4) -0.0864(12) 0.7227(4) 0.130(4) Uani 0.5 1 d DG U P A -1
C7_8 C -0.0440(4) -0.0777(12) 0.6845(4) 0.133(5) Uani 0.5 1 d DG U P A -1
C8_8 C -0.1045(5) -0.1455(16) 0.6960(6) 0.147(6) Uani 0.5 1 d DG U P A -1
H8_8 H -0.157216 -0.139454 0.669923 0.176 Uiso 0.5 1 calc R U P A -1
C9_8 C -0.0879(7) -0.222(2) 0.7456(7) 0.157(6) Uani 0.5 1 d DG U P A -1
H9_8 H -0.129293 -0.268394 0.753384 0.188 Uiso 0.5 1 calc R U P A -1
C10_8 C -0.0109(8) -0.231(2) 0.7837(6) 0.158(6) Uani 0.5 1 d DG U P A -1
H10_8 H 0.000469 -0.283186 0.817575 0.189 Uiso 0.5 1 calc R U P A -1
C11_8 C 0.0496(6) -0.1630(16) 0.7722(4) 0.149(6) Uani 0.5 1 d DG U P A -1
H11_8 H 0.102309 -0.169040 0.798305 0.179 Uiso 0.5 1 calc R U P A -1
C12_8 C 0.1781(5) -0.027(2) 0.7527(4) 0.080(4) Uani 0.5 1 d D U P A -1
O1_8 O -0.1675(11) -0.0832(19) 0.5568(7) 0.126(6) Uani 0.5 1 d D U P A -1
O2_8 O -0.1746(10) 0.1290(19) 0.5809(7) 0.124(6) Uani 0.5 1 d D U P A -1
O3_8 O 0.2338(5) -0.021(2) 0.7338(4) 0.071(3) Uani 0.5 1 d D U P A -1
O4_8 O 0.1921(6) -0.014(7) 0.8054(4) 0.078(6) Uani 0.5 1 d D U P A -1
C1_9 C -0.1583(5) 0.5229(16) -0.0964(7) 0.125(5) Uani 0.5 1 d D U P B -1
C2_9 C -0.0735(3) 0.5203(12) -0.0950(4) 0.117(4) Uani 0.5 1 d DG U P B -1
C3_9 C -0.0482(5) 0.4411(13) -0.1315(5) 0.117(5) Uani 0.5 1 d DG U P B -1
H3_9 H -0.084735 0.384793 -0.159193 0.140 Uiso 0.5 1 calc R U P B -1
C4_9 C 0.0305(5) 0.4444(13) -0.1275(5) 0.115(5) Uani 0.5 1 d DG U P B -1
H4_9 H 0.047818 0.390285 -0.152501 0.138 Uiso 0.5 1 calc R U P B -1
C5_9 C 0.0840(4) 0.5269(12) -0.0871(5) 0.107(4) Uani 0.5 1 d DG U P B -1
C6_9 C 0.0587(4) 0.6060(11) -0.0505(4) 0.115(4) Uani 0.5 1 d DG U P B -1
C7_9 C -0.0200(4) 0.6028(11) -0.0545(4) 0.122(4) Uani 0.5 1 d DG U P B -1
C8_9 C -0.0453(6) 0.6820(15) -0.0180(5) 0.136(5) Uani 0.5 1 d DG U P B -1
H8_9 H -0.099087 0.679729 -0.020724 0.163 Uiso 0.5 1 calc R U P B -1
C9_9 C 0.0082(8) 0.7644(18) 0.0225(7) 0.142(6) Uani 0.5 1 d DG U P B -1
H9_9 H -0.009081 0.818528 0.047438 0.170 Uiso 0.5 1 calc R U P B -1
C10_9 C 0.0869(7) 0.7677(18) 0.0265(7) 0.137(5) Uani 0.5 1 d DG U P B -1
H10_9 H 0.123472 0.824024 0.054132 0.165 Uiso 0.5 1 calc R U P B -1
C11_9 C 0.1122(5) 0.6885(14) -0.0101(6) 0.127(5) Uani 0.5 1 d DG U P B -1
H11_9 H 0.166020 0.690721 -0.007335 0.153 Uiso 0.5 1 calc R U P B -1
C12_9 C 0.1706(6) 0.5365(12) -0.0808(8) 0.094(4) Uani 0.5 1 d D U P B -1
O1_9 O -0.1872(9) 0.6416(17) -0.1107(11) 0.125(6) Uani 0.5 1 d D U P B -1
H1_9 H -0.220066 0.637436 -0.144070 0.187 Uiso 0.5 1 d R U P B -1
O2_9 O -0.2024(8) 0.4245(16) -0.0997(10) 0.116(6) Uani 0.5 1 d D U P B -1
O3_9 O 0.2001(7) 0.4364(12) -0.0968(6) 0.078(3) Uani 0.5 1 d D U P B -1
O4_9 O 0.2036(8) 0.6519(13) -0.0753(8) 0.099(4) Uani 0.5 1 d D U P B -1
C1_10 C -0.1415(6) 0.0367(15) 0.0877(6) 0.125(5) Uani 0.5 1 d D U P D -2
C2_10 C -0.0555(4) 0.0149(11) 0.1268(5) 0.128(4) Uani 0.5 1 d DG U P D -2
C3_10 C -0.0356(6) -0.0426(13) 0.1808(5) 0.124(5) Uani 0.5 1 d DG U P D -2
H3_10 H -0.075984 -0.070217 0.194767 0.149 Uiso 0.5 1 calc R U P D -2
C4_10 C 0.0433(6) -0.0598(11) 0.2143(4) 0.114(5) Uani 0.5 1 d DG U P D -2
H4_10 H 0.056906 -0.099062 0.251157 0.137 Uiso 0.5 1 calc R U P D -2
C5_10 C 0.1023(5) -0.0194(8) 0.1938(4) 0.104(4) Uani 0.5 1 d DG U P D -2
C6_10 C 0.0824(5) 0.0381(9) 0.1398(5) 0.130(4) Uani 0.5 1 d DG U P D -2
C7_10 C 0.0035(5) 0.0552(10) 0.1063(4) 0.135(4) Uani 0.5 1 d DG U P D -2
C8_10 C -0.0164(8) 0.1127(15) 0.0523(5) 0.149(5) Uani 0.5 1 d DG U P D -2
H8_10 H -0.070366 0.124451 0.029389 0.178 Uiso 0.5 1 calc R U P D -2
C9_10 C 0.0426(10) 0.1531(19) 0.0318(6) 0.154(6) Uani 0.5 1 d DG U P D -2
H9_10 H 0.029013 0.192408 -0.005115 0.185 Uiso 0.5 1 calc R U P D -2
C10_10 C 0.1216(9) 0.1360(19) 0.0653(7) 0.152(6) Uani 0.5 1 d DG U P D -2
H10_10 H 0.161903 0.163566 0.051272 0.183 Uiso 0.5 1 calc R U P D -2
C11_10 C 0.1415(6) 0.0785(14) 0.1193(6) 0.143(5) Uani 0.5 1 d DG U P D -2
H11_10 H 0.195415 0.066766 0.142164 0.172 Uiso 0.5 1 calc R U P D -2
C12_10 C 0.1878(6) -0.0416(10) 0.2316(7) 0.081(4) Uani 0.5 1 d D U P D -2
O1_10 O -0.1935(7) -0.017(3) 0.1038(6) 0.109(6) Uani 0.5 1 d D U P D -2
O2_10 O -0.1537(9) 0.023(3) 0.0345(6) 0.126(7) Uani 0.5 1 d D U P D -2
O3_10 O 0.2277(6) 0.0558(9) 0.2583(5) 0.062(3) Uani 0.5 1 d D U P D -2
O4_10 O 0.2174(8) -0.1604(10) 0.2366(7) 0.092(5) Uani 0.5 1 d D U P D -2
C1_11 C 0.4723(4) 0.0060(17) 0.2763(3) 0.064(2) Uani 0.5 1 d D U P A -1
C2_11 C 0.5226(4) -0.0246(11) 0.2397(3) 0.075(3) Uani 0.5 1 d DG U P A -1
C3_11 C 0.4806(4) -0.0270(13) 0.1814(3) 0.082(4) Uani 0.5 1 d DG U P A -1
H3_11 H 0.425290 -0.010271 0.167653 0.099 Uiso 0.5 1 calc R U P A -1
C4_11 C 0.5194(5) -0.0539(12) 0.1433(3) 0.088(4) Uani 0.5 1 d DG U P A -1
H4_11 H 0.490707 -0.055524 0.103474 0.105 Uiso 0.5 1 calc R U P A -1
C5_11 C 0.6003(5) -0.0784(10) 0.1635(3) 0.088(3) Uani 0.5 1 d DG U P A -1
C6_11 C 0.6423(4) -0.0760(8) 0.2217(3) 0.094(3) Uani 0.5 1 d DG U P A -1
C7_11 C 0.6035(4) -0.0491(9) 0.2599(3) 0.087(3) Uani 0.5 1 d DG U P A -1
C8_11 C 0.6455(5) -0.0468(13) 0.3182(3) 0.098(4) Uani 0.5 1 d DG U P A -1
H8_11 H 0.618907 -0.028387 0.344207 0.118 Uiso 0.5 1 calc R U P A -1
C9_11 C 0.7263(5) -0.0713(16) 0.3383(4) 0.111(5) Uani 0.5 1 d DG U P A -1
H9_11 H 0.755055 -0.069633 0.378145 0.133 Uiso 0.5 1 calc R U P A -1
C10_11 C 0.7652(4) -0.0981(16) 0.3002(5) 0.112(5) Uani 0.5 1 d DG U P A -1
H10_11 H 0.820474 -0.114887 0.313967 0.135 Uiso 0.5 1 calc R U P A -1
C11_11 C 0.7232(4) -0.1005(13) 0.2419(5) 0.106(4) Uani 0.5 1 d DG U P A -1
H11_11 H 0.749747 -0.118894 0.215853 0.127 Uiso 0.5 1 calc R U P A -1
C12_11 C 0.6398(10) -0.1065(15) 0.1199(6) 0.088(4) Uani 0.5 1 d D U P A -1
O1_11 O 0.3992(4) 0.014(3) 0.2515(3) 0.055(3) Uani 0.5 1 d D U P A -1
O2_11 O 0.5044(5) 0.009(5) 0.3295(3) 0.053(4) Uani 0.5 1 d D U P A -1
O3_11 O 0.6354(8) -0.010(2) 0.0858(5) 0.089(3) Uani 0.5 1 d D U P A -1
O4_11 O 0.6810(10) -0.2098(16) 0.1206(7) 0.105(5) Uani 0.5 1 d D U P A -1
H4A_11 H 0.675259 -0.267074 0.143847 0.157 Uiso 0.5 1 d R U P A -1
C1_12 C 0.3154(4) 0.7627(9) -0.1472(4) 0.0579(18) Uani 1 1 d D U . . .
H1_12 H 0.261752 0.787556 -0.155316 0.069 Uiso 1 1 calc R U . . .
C2_12 C 0.4338(4) 0.7631(10) -0.1442(3) 0.0584(18) Uani 1 1 d D U . . .
H2_12 H 0.481064 0.786729 -0.150630 0.070 Uiso 1 1 calc R U . . .
N1_12 N 0.3488(3) 0.6552(8) -0.1161(3) 0.0571(15) Uani 1 1 d D U . . .
N2_12 N 0.4266(3) 0.6595(7) -0.1134(3) 0.0529(15) Uani 1 1 d D U . . .
N3_12 N 0.3647(3) 0.8320(8) -0.1658(3) 0.0623(17) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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
O1_6 Zn01 N2_2 119.0(4) . 2_565 ?
O1_6 Zn01 N2_2 103.9(4) . . ?
N2_2 Zn01 N2_2 99.3(4) 2_565 . ?
N2_1 Zn02 N2_1 89.8(3) . 2 ?
N2_1 Zn02 N1_3 88.2(2) . . ?
N2_1 Zn02 N1_3 173.2(2) 2 . ?
N2_1 Zn02 N1_3 173.2(2) . 2 ?
N2_1 Zn02 N1_3 88.2(2) 2 2 ?
N1_3 Zn02 N1_3 93.0(3) . 2 ?
N2_1 Zn02 O1_4 91.9(12) . . ?
N2_1 Zn02 O1_4 91.7(13) 2 . ?
N1_3 Zn02 O1_4 94.8(13) . . ?
N1_3 Zn02 O1_4 94.6(13) 2 . ?
N2_1 Zn02 O2_11 87.1(10) . . ?
N2_1 Zn02 O2_11 90.4(9) 2 . ?
N1_3 Zn02 O2_11 83.0(10) . . ?
N1_3 Zn02 O2_11 86.5(10) 2 . ?
O1_4 Zn02 O2_11 178(2) . . ?
N3_1 Zn03 N3_1 110.7(4) . 2_565 ?
N3_1 Zn03 O3_6 108.5(5) . . ?
N3_1 Zn03 O3_6 98.3(4) 2_565 . ?
O1_11 Zn04 N1_1 115.5(8) . 2 ?
O3_10 Zn04 N1_1 98.4(3) . . ?
O1_11 Zn04 N1_1 109.2(8) . . ?
N1_1 Zn04 N1_1 98.3(3) 2 . ?
O2_4 Zn05 N2_3 101.4(4) . 2 ?
O2_4 Zn05 N2_3 111.8(3) . . ?
N2_3 Zn05 N2_3 98.9(4) 2 . ?
N1_2 Zn06 N1_2 88.3(4) 1_554 2_564 ?
N1_2 Zn06 O3_5 92.1(2) 1_554 . ?
N1_2 Zn06 O3_5 92.1(2) 2_564 . ?
N1_2 Zn06 N2_12 173.7(2) 1_554 2_565 ?
N1_2 Zn06 N2_12 88.7(2) 2_564 2_565 ?
O3_5 Zn06 N2_12 93.6(2) . 2_565 ?
N1_2 Zn06 N2_12 88.7(2) 1_554 . ?
N1_2 Zn06 N2_12 173.7(2) 2_564 . ?
O3_5 Zn06 N2_12 93.6(2) . . ?
N2_12 Zn06 N2_12 93.6(4) 2_565 . ?
O2_7 Zn07 O1_5 95.2(4) . . ?
O2_7 Zn07 N3_3 117.2(7) . . ?
O1_5 Zn07 N3_3 112.7(2) . . ?
O2_7 Zn07 N3_3 108.8(7) . 2_565 ?
O1_5 Zn07 N3_3 112.7(2) . 2_565 ?
N3_3 Zn07 N3_3 109.6(4) . 2_565 ?
O3_4 Zn08 O3_8 97.8(4) . . ?
O3_4 Zn08 N3_12 118.3(4) . 2_566 ?
O3_8 Zn08 N3_12 116.6(6) . 2_566 ?
O3_4 Zn08 N3_12 105.5(5) . 1_546 ?
O3_8 Zn08 N3_12 105.7(6) . 1_546 ?
N3_12 Zn08 N3_12 111.3(5) 2_566 1_546 ?
N3_2 Zn09 N3_2 109.4(4) 2_575 . ?
O4_5 Zn10 O3_9 110.0(5) . . ?
O4_5 Zn10 N1_12 106.6(2) . 2_565 ?
O3_9 Zn10 N1_12 99.7(4) . 2_565 ?
O4_5 Zn10 N1_12 106.6(2) . . ?
O3_9 Zn10 N1_12 130.8(4) . . ?
N1_12 Zn10 N1_12 100.0(4) 2_565 . ?
O4_5 Zn10 O4_9 94.8(5) . . ?
O3_9 Zn10 O4_9 57.4(3) . . ?
N1_12 Zn10 O4_9 153.5(4) 2_565 . ?
N1_12 Zn10 O4_9 88.3(4) . . ?
O4_5 Zn10 C12_9 99.9(4) . . ?
O3_9 Zn10 C12_9 28.8(2) . . ?
N1_12 Zn10 C12_9 128.3(3) 2_565 . ?
N1_12 Zn10 C12_9 113.8(4) . . ?
O4_9 Zn10 C12_9 29.23(18) . . ?
N1_1 C1_1 N3_1 112.4(6) . . ?
N2_1 C2_1 N3_1 112.3(6) . . ?
C1_1 N1_1 N2_1 105.4(5) . . ?
C1_1 N1_1 Zn04 131.6(4) . . ?
N2_1 N1_1 Zn04 122.5(4) . . ?
C2_1 N2_1 N1_1 106.9(5) . . ?
C2_1 N2_1 Zn02 129.6(4) . . ?
N1_1 N2_1 Zn02 123.5(4) . . ?
C1_1 N3_1 C2_1 103.0(5) . . ?
C1_1 N3_1 Zn03 130.8(4) . . ?
C2_1 N3_1 Zn03 126.2(5) . . ?
N1_2 C1_2 N3_2 112.6(6) . . ?
N2_2 C2_2 N3_2 112.5(5) . . ?
C1_2 N1_2 N2_2 105.2(5) . . ?
C1_2 N1_2 Zn06 130.2(4) . 1_556 ?
N2_2 N1_2 Zn06 124.5(4) . 1_556 ?
C2_2 N2_2 N1_2 106.9(5) . . ?
C2_2 N2_2 Zn01 131.1(4) . . ?
N1_2 N2_2 Zn01 120.6(5) . . ?
C2_2 N3_2 C1_2 102.6(6) . . ?
C2_2 N3_2 Zn09 130.6(5) . . ?
C1_2 N3_2 Zn09 126.6(5) . . ?
N1_3 C1_3 N3_3 112.6(6) . . ?
N2_3 C2_3 N3_3 111.0(5) . . ?
C1_3 N1_3 N2_3 105.6(5) . . ?
C1_3 N1_3 Zn02 128.5(4) . . ?
N2_3 N1_3 Zn02 125.4(4) . . ?
C2_3 N2_3 N1_3 107.8(5) . . ?
C2_3 N2_3 Zn05 132.2(4) . . ?
N1_3 N2_3 Zn05 119.8(4) . . ?
C2_3 N3_3 C1_3 103.1(6) . . ?
C2_3 N3_3 Zn07 127.1(4) . . ?
C1_3 N3_3 Zn07 129.7(5) . . ?
O1_4 C1_4 O2_4 122.7(12) . . ?
O1_4 C1_4 C2_4 115.1(5) . . ?
O2_4 C1_4 C2_4 116.9(5) . . ?
C3_4 C2_4 C7_4 120.0 . . ?
C3_4 C2_4 C1_4 118.8(3) . . ?
C7_4 C2_4 C1_4 121.2(3) . . ?
C2_4 C3_4 C4_4 120.0 . . ?
C5_4 C4_4 C3_4 120.0 . . ?
C6_4 C5_4 C4_4 120.0 . . ?
C6_4 C5_4 C12_4 121.4(3) . . ?
C4_4 C5_4 C12_4 118.6(3) . . ?
C5_4 C6_4 C7_4 120.0 . . ?
C5_4 C6_4 C11_4 120.0 . . ?
C7_4 C6_4 C11_4 120.0 . . ?
C8_4 C7_4 C6_4 120.0 . . ?
C8_4 C7_4 C2_4 120.0 . . ?
C6_4 C7_4 C2_4 120.0 . . ?
C9_4 C8_4 C7_4 120.0 . . ?
C8_4 C9_4 C10_4 120.0 . . ?
C11_4 C10_4 C9_4 120.0 . . ?
C10_4 C11_4 C6_4 120.0 . . ?
O4_4 C12_4 O3_4 119.0(8) . . ?
O3_4 C12_4 C5_4 113.6(6) . . ?
C1_4 O1_4 Zn02 142.0(10) . . ?
C1_4 O2_4 Zn05 126.4(6) . . ?
C12_4 O3_4 Zn08 117.4(6) . . ?
O2_5 C1_5 O1_5 122.5(8) . . ?
O2_5 C1_5 C2_5 122.1(7) . . ?
O1_5 C1_5 C2_5 113.6(6) . . ?
C3_5 C2_5 C7_5 120.0 . . ?
C3_5 C2_5 C1_5 113.1(5) . . ?
C7_5 C2_5 C1_5 126.9(5) . . ?
C4_5 C3_5 C2_5 120.0 . . ?
C3_5 C4_5 C5_5 120.0 . . ?
C6_5 C5_5 C4_5 120.0 . . ?
C6_5 C5_5 C12_5 120.9(5) . . ?
C4_5 C5_5 C12_5 119.1(5) . . ?
C5_5 C6_5 C7_5 120.0 . . ?
C5_5 C6_5 C11_5 120.0 . . ?
C7_5 C6_5 C11_5 120.0 . . ?
C8_5 C7_5 C6_5 120.0 . . ?
C8_5 C7_5 C2_5 120.0 . . ?
C6_5 C7_5 C2_5 120.0 . . ?
C7_5 C8_5 C9_5 120.0 . . ?
C10_5 C9_5 C8_5 120.0 . . ?
C9_5 C10_5 C11_5 120.0 . . ?
C10_5 C11_5 C6_5 120.0 . . ?
O3_5 C12_5 O4_5 123.0(7) . . ?
O3_5 C12_5 C5_5 117.2(6) . . ?
C1_5 O1_5 Zn07 116.0(6) . . ?
C12_5 O3_5 Zn06 144.6(6) . . ?
C12_5 O4_5 Zn10 130.8(6) . . ?
O2_6 C1_6 O1_6 119.4(9) . . ?
O2_6 C1_6 C2_6 115.7(7) . . ?
O1_6 C1_6 C2_6 113.8(7) . . ?
C3_6 C2_6 C7_6 120.0 . . ?
C3_6 C2_6 C1_6 117.4(5) . . ?
C7_6 C2_6 C1_6 122.6(5) . . ?
C2_6 C3_6 C4_6 120.0 . . ?
C5_6 C4_6 C3_6 120.0 . . ?
C6_6 C5_6 C4_6 120.0 . . ?
C6_6 C5_6 C12_6 122.7(7) . . ?
C4_6 C5_6 C12_6 117.3(7) . . ?
C5_6 C6_6 C7_6 120.0 . . ?
C5_6 C6_6 C11_6 120.0 . . ?
C7_6 C6_6 C11_6 120.0 . . ?
C8_6 C7_6 C6_6 120.0 . . ?
C8_6 C7_6 C2_6 120.0 . . ?
C6_6 C7_6 C2_6 120.0 . . ?
C9_6 C8_6 C7_6 120.0 . . ?
C8_6 C9_6 C10_6 120.0 . . ?
C11_6 C10_6 C9_6 120.0 . . ?
C10_6 C11_6 C6_6 120.0 . . ?
O3_6 C12_6 O4_6 119.3(11) . . ?
O3_6 C12_6 C5_6 114.9(8) . . ?
C1_6 O1_6 Zn01 116.3(6) . . ?
C12_6 O3_6 Zn03 113.1(9) . . ?
O1_7 C1_7 O2_7 121.3(10) . . ?
O1_7 C1_7 C2_7 118.9(8) . . ?
O2_7 C1_7 C2_7 119.7(8) . . ?
C3_7 C2_7 C7_7 118.9(7) . . ?
C3_7 C2_7 C1_7 119.3(8) . . ?
C7_7 C2_7 C1_7 121.9(8) . . ?
C2_7 C3_7 C4_7 120.1(9) . . ?
C5_7 C4_7 C3_7 120.7(9) . . ?
C4_7 C5_7 C6_7 119.5(7) . . ?
C4_7 C5_7 C12_7 122.0(9) . . ?
C6_7 C5_7 C12_7 118.5(8) . . ?
C7_7 C6_7 C5_7 119.9(8) . . ?
C7_7 C6_7 C11_7 120.8(8) . . ?
C5_7 C6_7 C11_7 119.4(8) . . ?
C6_7 C7_7 C8_7 118.6(8) . . ?
C6_7 C7_7 C2_7 121.0(8) . . ?
C8_7 C7_7 C2_7 120.3(8) . . ?
C7_7 C8_7 C9_7 121.3(9) . . ?
C10_7 C9_7 C8_7 119.6(9) . . ?
C9_7 C10_7 C11_7 119.6(9) . . ?
C10_7 C11_7 C6_7 120.1(9) . . ?
O3_7 C12_7 O4_7 120.2(11) . . ?
O3_7 C12_7 C5_7 116.5(9) . . ?
O4_7 C12_7 C5_7 123.3(10) . . ?
C1_7 O2_7 Zn07 120.6(8) . . ?
O1_8 C1_8 O2_8 121.0(12) . . ?
O1_8 C1_8 C2_8 116.4(9) . . ?
O2_8 C1_8 C2_8 118.7(9) . . ?
C3_8 C2_8 C7_8 120.0 . . ?
C3_8 C2_8 C1_8 117.8(7) . . ?
C7_8 C2_8 C1_8 122.2(7) . . ?
C2_8 C3_8 C4_8 120.0 . . ?
C3_8 C4_8 C5_8 120.0 . . ?
C6_8 C5_8 C4_8 120.0 . . ?
C6_8 C5_8 C12_8 120.6(6) . . ?
C4_8 C5_8 C12_8 119.4(6) . . ?
C7_8 C6_8 C5_8 120.0 . . ?
C7_8 C6_8 C11_8 120.0 . . ?
C5_8 C6_8 C11_8 120.0 . . ?
C8_8 C7_8 C6_8 120.0 . . ?
C8_8 C7_8 C2_8 120.0 . . ?
C6_8 C7_8 C2_8 120.0 . . ?
C7_8 C8_8 C9_8 120.0 . . ?
C10_8 C9_8 C8_8 120.0 . . ?
C9_8 C10_8 C11_8 120.0 . . ?
C10_8 C11_8 C6_8 120.0 . . ?
O3_8 C12_8 O4_8 119.6(9) . . ?
O3_8 C12_8 C5_8 119.3(8) . . ?
C12_8 O3_8 Zn08 119.9(7) . . ?
O2_9 C1_9 O1_9 120.2(11) . . ?
O2_9 C1_9 C2_9 127.6(10) . . ?
O1_9 C1_9 C2_9 109.4(8) . . ?
C3_9 C2_9 C7_9 120.0 . . ?
C3_9 C2_9 C1_9 123.5(7) . . ?
C7_9 C2_9 C1_9 116.5(7) . . ?
C2_9 C3_9 C4_9 120.0 . . ?
C5_9 C4_9 C3_9 120.0 . . ?
C6_9 C5_9 C4_9 120.0 . . ?
C6_9 C5_9 C12_9 117.2(6) . . ?
C4_9 C5_9 C12_9 122.8(6) . . ?
C7_9 C6_9 C5_9 120.0 . . ?
C7_9 C6_9 C11_9 120.0 . . ?
C5_9 C6_9 C11_9 120.0 . . ?
C6_9 C7_9 C8_9 120.0 . . ?
C6_9 C7_9 C2_9 120.0 . . ?
C8_9 C7_9 C2_9 120.0 . . ?
C7_9 C8_9 C9_9 120.0 . . ?
C10_9 C9_9 C8_9 120.0 . . ?
C9_9 C10_9 C11_9 120.0 . . ?
C10_9 C11_9 C6_9 120.0 . . ?
O3_9 C12_9 O4_9 120.1(10) . . ?
O3_9 C12_9 Zn10 49.5(6) . . ?
O4_9 C12_9 Zn10 72.5(7) . . ?
C5_9 C12_9 Zn10 166.6(7) . . ?
C12_9 O3_9 Zn10 101.7(7) . . ?
C12_9 O4_9 Zn10 78.3(7) . . ?
O1_10 C1_10 O2_10 114.4(12) . . ?
O1_10 C1_10 C2_10 116.2(10) . . ?
O2_10 C1_10 C2_10 114.8(10) . . ?
C3_10 C2_10 C7_10 120.0 . . ?
C3_10 C2_10 C1_10 122.6(6) . . ?
C7_10 C2_10 C1_10 117.4(6) . . ?
C2_10 C3_10 C4_10 120.0 . . ?
C3_10 C4_10 C5_10 120.0 . . ?
C6_10 C5_10 C4_10 120.0 . . ?
C6_10 C5_10 C12_10 121.9(7) . . ?
C4_10 C5_10 C12_10 118.1(7) . . ?
C5_10 C6_10 C7_10 120.0 . . ?
C5_10 C6_10 C11_10 120.0 . . ?
C7_10 C6_10 C11_10 120.0 . . ?
C8_10 C7_10 C6_10 120.0 . . ?
C8_10 C7_10 C2_10 120.0 . . ?
C6_10 C7_10 C2_10 120.0 . . ?
C9_10 C8_10 C7_10 120.0 . . ?
C8_10 C9_10 C10_10 120.0 . . ?
C11_10 C10_10 C9_10 120.0 . . ?
C10_10 C11_10 C6_10 120.0 . . ?
O3_10 C12_10 O4_10 120.5(9) . . ?
O3_10 C12_10 C5_10 119.9(7) . . ?
C12_10 O3_10 Zn04 111.5(7) . . ?
O1_11 C1_11 O2_11 122.9(8) . . ?
O1_11 C1_11 C2_11 117.4(7) . . ?
O2_11 C1_11 C2_11 119.4(8) . . ?
C3_11 C2_11 C7_11 120.0 . . ?
C3_11 C2_11 C1_11 114.2(5) . . ?
C7_11 C2_11 C1_11 125.8(5) . . ?
C4_11 C3_11 C2_11 120.0 . . ?
C3_11 C4_11 C5_11 120.0 . . ?
C6_11 C5_11 C4_11 120.0 . . ?
C6_11 C5_11 C12_11 122.2(7) . . ?
C4_11 C5_11 C12_11 117.8(7) . . ?
C5_11 C6_11 C7_11 120.0 . . ?
C5_11 C6_11 C11_11 120.0 . . ?
C7_11 C6_11 C11_11 120.0 . . ?
C8_11 C7_11 C6_11 120.0 . . ?
C8_11 C7_11 C2_11 120.0 . . ?
C6_11 C7_11 C2_11 120.0 . . ?
C9_11 C8_11 C7_11 120.0 . . ?
C10_11 C9_11 C8_11 120.0 . . ?
C9_11 C10_11 C11_11 120.0 . . ?
C10_11 C11_11 C6_11 120.0 . . ?
O4_11 C12_11 O3_11 121.0(10) . . ?
O3_11 C12_11 C5_11 114.5(7) . . ?
C1_11 O1_11 Zn04 114.8(7) . . ?
C1_11 O2_11 Zn02 160.8(9) . . ?
N1_12 C1_12 N3_12 113.0(6) . . ?
N2_12 C2_12 N3_12 110.9(6) . . ?
C1_12 N1_12 N2_12 104.5(6) . . ?
C1_12 N1_12 Zn10 134.2(5) . . ?
N2_12 N1_12 Zn10 121.0(5) . . ?
C2_12 N2_12 N1_12 107.6(6) . . ?
C2_12 N2_12 Zn06 127.4(4) . . ?
N1_12 N2_12 Zn06 124.1(5) . . ?
C1_12 N3_12 C2_12 103.9(6) . . ?
C1_12 N3_12 Zn08 127.4(5) . 1_564 ?
C2_12 N3_12 Zn08 128.7(5) . 1_564 ?
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 O1_6 1.954(8) . ?
Zn01 N2_2 2.023(6) 2_565 ?
Zn01 N2_2 2.023(6) . ?
Zn02 N2_1 2.117(5) . ?
Zn02 N2_1 2.118(5) 2 ?
Zn02 N1_3 2.123(6) . ?
Zn02 N1_3 2.123(5) 2 ?
Zn02 O1_4 2.129(6) . ?
Zn02 O2_11 2.259(7) . ?
Zn03 N3_1 2.007(6) . ?
Zn03 N3_1 2.007(6) 2_565 ?
Zn03 O3_6 2.019(12) . ?
Zn04 O3_10 1.966(10) . ?
Zn04 O1_11 1.977(9) . ?
Zn04 N1_1 1.998(5) 2 ?
Zn04 N1_1 1.998(5) . ?
Zn05 O2_4 1.964(7) . ?
Zn05 N2_3 2.012(6) 2 ?
Zn05 N2_3 2.012(5) . ?
Zn06 N1_2 2.102(6) 1_554 ?
Zn06 N1_2 2.102(6) 2_564 ?
Zn06 O3_5 2.117(6) . ?
Zn06 N2_12 2.145(6) 2_565 ?
Zn06 N2_12 2.145(6) . ?
Zn07 O2_7 1.934(10) . ?
Zn07 O1_5 1.953(7) . ?
Zn07 N3_3 1.995(6) . ?
Zn07 N3_3 1.995(6) 2_565 ?
Zn08 O3_4 1.930(9) . ?
Zn08 O3_8 1.940(9) . ?
Zn08 N3_12 1.995(7) 2_566 ?
Zn08 N3_12 1.995(7) 1_546 ?
Zn09 N3_2 2.002(6) 2_575 ?
Zn09 N3_2 2.002(6) . ?
Zn10 O4_5 1.922(7) . ?
Zn10 O3_9 1.968(11) . ?
Zn10 N1_12 1.986(7) 2_565 ?
Zn10 N1_12 1.986(7) . ?
Zn10 O4_9 2.468(14) . ?
Zn10 C12_9 2.535(9) . ?
C1_1 N1_1 1.330(8) . ?
C1_1 N3_1 1.342(8) . ?
C2_1 N2_1 1.305(8) . ?
C2_1 N3_1 1.356(7) . ?
N1_1 N2_1 1.379(6) . ?
C1_2 N1_2 1.326(9) . ?
C1_2 N3_2 1.360(8) . ?
C2_2 N2_2 1.314(9) . ?
C2_2 N3_2 1.347(8) . ?
N1_2 N2_2 1.384(7) . ?
C1_3 N1_3 1.298(8) . ?
C1_3 N3_3 1.359(8) . ?
C2_3 N2_3 1.307(8) . ?
C2_3 N3_3 1.350(8) . ?
N1_3 N2_3 1.373(7) . ?
C1_4 O1_4 1.261(8) . ?
C1_4 O2_4 1.262(7) . ?
C1_4 C2_4 1.531(5) . ?
C2_4 C3_4 1.3900 . ?
C2_4 C7_4 1.3900 . ?
C3_4 C4_4 1.3900 . ?
C4_4 C5_4 1.3900 . ?
C5_4 C6_4 1.3900 . ?
C5_4 C12_4 1.529(5) . ?
C6_4 C7_4 1.3900 . ?
C6_4 C11_4 1.3900 . ?
C7_4 C8_4 1.3900 . ?
C8_4 C9_4 1.3900 . ?
C9_4 C10_4 1.3900 . ?
C10_4 C11_4 1.3900 . ?
C12_4 O4_4 1.243(7) . ?
C12_4 O3_4 1.269(7) . ?
C1_5 O2_5 1.243(7) . ?
C1_5 O1_5 1.264(7) . ?
C1_5 C2_5 1.523(7) . ?
C2_5 C3_5 1.3900 . ?
C2_5 C7_5 1.3900 . ?
C3_5 C4_5 1.3900 . ?
C4_5 C5_5 1.3900 . ?
C5_5 C6_5 1.3900 . ?
C5_5 C12_5 1.520(7) . ?
C6_5 C7_5 1.3900 . ?
C6_5 C11_5 1.3900 . ?
C7_5 C8_5 1.3900 . ?
C8_5 C9_5 1.3900 . ?
C9_5 C10_5 1.3900 . ?
C10_5 C11_5 1.3900 . ?
C12_5 O3_5 1.256(6) . ?
C12_5 O4_5 1.260(6) . ?
C1_6 O2_6 1.265(7) . ?
C1_6 O1_6 1.268(7) . ?
C1_6 C2_6 1.535(8) . ?
C2_6 C3_6 1.3900 . ?
C2_6 C7_6 1.3900 . ?
C3_6 C4_6 1.3900 . ?
C4_6 C5_6 1.3900 . ?
C5_6 C6_6 1.3900 . ?
C5_6 C12_6 1.521(8) . ?
C6_6 C7_6 1.3900 . ?
C6_6 C11_6 1.3900 . ?
C7_6 C8_6 1.3900 . ?
C8_6 C9_6 1.3900 . ?
C9_6 C10_6 1.3900 . ?
C10_6 C11_6 1.3900 . ?
C12_6 O3_6 1.251(7) . ?
C12_6 O4_6 1.266(7) . ?
C1_7 O1_7 1.249(7) . ?
C1_7 O2_7 1.251(7) . ?
C1_7 C2_7 1.521(8) . ?
C2_7 C3_7 1.389(7) . ?
C2_7 C7_7 1.394(7) . ?
C3_7 C4_7 1.391(7) . ?
C4_7 C5_7 1.386(7) . ?
C5_7 C6_7 1.387(7) . ?
C5_7 C12_7 1.522(8) . ?
C6_7 C7_7 1.385(7) . ?
C6_7 C11_7 1.394(7) . ?
C7_7 C8_7 1.386(7) . ?
C8_7 C9_7 1.395(7) . ?
C9_7 C10_7 1.386(7) . ?
C10_7 C11_7 1.393(7) . ?
C12_7 O3_7 1.242(7) . ?
C12_7 O4_7 1.258(7) . ?
C1_8 O1_8 1.248(7) . ?
C1_8 O2_8 1.260(7) . ?
C1_8 C2_8 1.524(8) . ?
C2_8 C3_8 1.3900 . ?
C2_8 C7_8 1.3900 . ?
C3_8 C4_8 1.3900 . ?
C4_8 C5_8 1.3900 . ?
C5_8 C6_8 1.3900 . ?
C5_8 C12_8 1.521(8) . ?
C6_8 C7_8 1.3900 . ?
C6_8 C11_8 1.3900 . ?
C7_8 C8_8 1.3900 . ?
C8_8 C9_8 1.3900 . ?
C9_8 C10_8 1.3900 . ?
C10_8 C11_8 1.3900 . ?
C12_8 O3_8 1.251(7) . ?
C12_8 O4_8 1.260(7) . ?
C1_9 O2_9 1.235(7) . ?
C1_9 O1_9 1.275(7) . ?
C1_9 C2_9 1.519(8) . ?
C2_9 C3_9 1.3900 . ?
C2_9 C7_9 1.3900 . ?
C3_9 C4_9 1.3900 . ?
C4_9 C5_9 1.3900 . ?
C5_9 C6_9 1.3900 . ?
C5_9 C12_9 1.519(8) . ?
C6_9 C7_9 1.3900 . ?
C6_9 C11_9 1.3900 . ?
C7_9 C8_9 1.3900 . ?
C8_9 C9_9 1.3900 . ?
C9_9 C10_9 1.3900 . ?
C10_9 C11_9 1.3900 . ?
C12_9 O3_9 1.246(7) . ?
C12_9 O4_9 1.264(7) . ?
C1_10 O1_10 1.255(8) . ?
C1_10 O2_10 1.279(8) . ?
C1_10 C2_10 1.535(8) . ?
C2_10 C3_10 1.3900 . ?
C2_10 C7_10 1.3900 . ?
C3_10 C4_10 1.3900 . ?
C4_10 C5_10 1.3900 . ?
C5_10 C6_10 1.3900 . ?
C5_10 C12_10 1.519(8) . ?
C6_10 C7_10 1.3900 . ?
C6_10 C11_10 1.3900 . ?
C7_10 C8_10 1.3900 . ?
C8_10 C9_10 1.3900 . ?
C9_10 C10_10 1.3900 . ?
C10_10 C11_10 1.3900 . ?
C12_10 O3_10 1.243(7) . ?
C12_10 O4_10 1.269(7) . ?
C1_11 O1_11 1.251(7) . ?
C1_11 O2_11 1.254(7) . ?
C1_11 C2_11 1.524(7) . ?
C2_11 C3_11 1.3900 . ?
C2_11 C7_11 1.3900 . ?
C3_11 C4_11 1.3900 . ?
C4_11 C5_11 1.3900 . ?
C5_11 C6_11 1.3900 . ?
C5_11 C12_11 1.518(8) . ?
C6_11 C7_11 1.3900 . ?
C6_11 C11_11 1.3900 . ?
C7_11 C8_11 1.3900 . ?
C8_11 C9_11 1.3900 . ?
C9_11 C10_11 1.3900 . ?
C10_11 C11_11 1.3900 . ?
C12_11 O4_11 1.253(7) . ?
C12_11 O3_11 1.259(8) . ?
C1_12 N1_12 1.325(10) . ?
C1_12 N3_12 1.326(9) . ?
C2_12 N2_12 1.308(9) . ?
C2_12 N3_12 1.354(8) . ?
N1_12 N2_12 1.382(7) . ?
