#------------------------------------------------------------------------------
#$Date: 2022-05-05 00:41:14 +0300 (Thu, 05 May 2022) $
#$Revision: 274889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566905.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_1566905
loop_
_publ_author_name
'Wei, Yu-Bai'
'Luo, Dong'
'Xiong, Xiao'
'Huang, Yong-Liang'
'Xie, Mo'
'Lu, Weigang'
'Li, Dan'
_publ_section_title
;
 Biomimetic mimicry of formaldehyde-induced DNA--protein crosslinks in the
 confined space of a metal--organic framework
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              4813
_journal_page_last               4820
_journal_paper_doi               10.1039/D2SC00188H
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C64 H50 N30 O15 Zn6'
_chemical_formula_weight         1871.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-11 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.891(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.5713(10)
_cell_length_b                   15.3320(4)
_cell_length_c                   21.6572(8)
_cell_measurement_reflns_used    7172
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      45.1110
_cell_measurement_theta_min      3.4930
_cell_volume                     6781.3(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.01(12)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36706
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        63.509
_diffrn_reflns_theta_max         63.509
_diffrn_reflns_theta_min         3.541
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.87510
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         10627
_refine_ls_number_restraints     844
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.1114
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2984
_refine_ls_wR_factor_ref         0.3512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3861
_reflns_number_total             10627
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00188h2.cif
_cod_data_source_block           1_HCHO_JNU_101
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1566905
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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 0.45483(7) -0.13256(6) 0.68115(5) 0.1407(6) Uani 1 1 d . . . . .
Zn02 Zn 0.32854(7) 0.01231(7) 0.44945(6) 0.1395(6) Uani 1 1 d . . . . .
Zn03 Zn 0.27841(8) 0.18278(8) 0.49996(6) 0.1679(7) Uani 1 1 d . . . . .
O004 O 0.500000 -0.0685(4) 0.750000 0.138(3) Uani 1 2 d S T P . .
N005 N 0.3878(4) -0.0611(4) 0.6317(4) 0.133(2) Uani 1 1 d . . . . .
N006 N 0.3915(4) 0.0983(4) 0.4197(3) 0.117(2) Uani 1 1 d . . . . .
O007 O 0.4297(3) 0.7495(4) 0.7004(3) 0.151(2) Uani 1 1 d . U . . .
N008 N 0.3489(4) 0.0022(4) 0.5412(4) 0.127(2) Uani 1 1 d . . . . .
N009 N 0.4765(5) 0.1490(5) 0.3764(3) 0.139(3) Uani 1 1 d . . . . .
O00A O 0.3141(5) 0.0817(5) 0.8800(4) 0.230(4) Uani 1 1 d D U . . .
O00B O 0.3629(4) 0.8057(4) 0.7631(3) 0.166(2) Uani 1 1 d . U . . .
C00C C 0.3499(5) 0.0085(5) 0.6465(6) 0.133(3) Uani 1 1 d . . . . .
N00D N 0.3381(4) 0.0016(5) 0.7519(5) 0.154(3) Uani 1 1 d . . . . .
H00A H 0.323242 0.024588 0.783622 0.185 Uiso 1 1 calc R U . . .
H00B H 0.359095 -0.047015 0.755802 0.185 Uiso 1 1 calc R U . . .
C00F C 0.3839(5) -0.0621(5) 0.5713(5) 0.152(4) Uani 1 1 d D . . . .
H00F H 0.404295 -0.104989 0.550159 0.182 Uiso 1 1 calc R U . . .
N00G N 0.2928(4) 0.1244(5) 0.5843(4) 0.151(3) Uani 1 1 d . . . . .
O00H O 0.2502(4) 0.0913(5) 0.4431(3) 0.180(3) Uani 1 1 d . . . . .
N00J N 0.3599(3) 0.2307(4) 0.4715(3) 0.153(3) Uani 1 1 d G . . . .
C00E C 0.3957(3) 0.1800(3) 0.4345(3) 0.146(4) Uani 1 1 d DG . . . .
C00O C 0.4498(4) 0.2152(4) 0.4107(3) 0.158(4) Uani 1 1 d DG . . . .
C00X C 0.4680(4) 0.3011(4) 0.4239(3) 0.188(5) Uani 1 1 d G . . . .
N00I N 0.4322(4) 0.3519(3) 0.4609(3) 0.186(4) Uani 1 1 d G . . . .
C00Q C 0.3781(4) 0.3167(4) 0.4847(3) 0.212(6) Uani 1 1 d G . . . .
C00K C 0.4364(5) 0.0821(6) 0.3846(4) 0.135(3) Uani 1 1 d D . . . .
H00K H 0.440756 0.027856 0.366354 0.162 Uiso 1 1 calc R U . . .
C00L C 0.3293(5) 0.0472(6) 0.5910(5) 0.146(3) Uani 1 1 d D . . . .
O00M O 0.2088(8) 0.2728(8) 0.5008(8) 0.331(9) Uani 0.5 1 d D U P A -1
N00N N 0.2955(5) 0.1157(6) 0.6963(4) 0.168(3) Uani 1 1 d . . . . .
C00P C 0.3290(7) 0.0391(8) 0.6997(6) 0.166(4) Uani 1 1 d . . . . .
C00R C 0.2829(6) 0.1561(6) 0.6393(7) 0.165(4) Uani 1 1 d . . . . .
N00T N 0.2524(5) 0.2353(6) 0.6411(4) 0.197(4) Uani 1 1 d . . . . .
H00T H 0.239439 0.258829 0.605699 0.236 Uiso 1 1 calc R U . . .
N00U N 0.5179(5) 0.3378(6) 0.4013(5) 0.199(4) Uani 1 1 d . . . . .
H00C H 0.540468 0.308391 0.377565 0.238 Uiso 1 1 calc R U . . .
H00D H 0.527993 0.391078 0.410284 0.238 Uiso 1 1 calc R U . . .
C00W C 0.3902(6) 0.7418(7) 0.7419(5) 0.155(3) Uani 1 1 d . U . . .
C012 C 0.2395(7) 0.2839(8) 0.6953(6) 0.190(5) Uani 1 1 d . . . . .
H01A H 0.203868 0.324241 0.683190 0.228 Uiso 1 1 calc R U . . .
H01B H 0.224617 0.243527 0.725147 0.228 Uiso 1 1 calc DR U . . .
N013 N 0.3478(7) 0.3636(6) 0.5187(6) 0.254(6) Uani 1 1 d . . . . .
H01C H 0.360548 0.416195 0.526826 0.305 Uiso 1 1 calc R U . . .
H01D H 0.314217 0.343257 0.534015 0.305 Uiso 1 1 calc R U . . .
N016 N 0.2938(7) 0.3324(8) 0.7257(6) 0.209(4) Uani 1 1 d . U . . .
H016 H 0.312748 0.369710 0.704205 0.251 Uiso 1 1 calc R U . . .
C017 C 0.3343(3) 0.5497(4) 0.8296(3) 0.194(4) Uani 1 1 d DG U . . .
H017 H 0.311909 0.538298 0.863555 0.233 Uiso 1 1 calc R U . . .
C00Y C 0.3594(3) 0.4812(3) 0.7977(3) 0.213(4) Uani 1 1 d DG U . . .
C01A C 0.3929(3) 0.4981(4) 0.7470(3) 0.242(5) Uani 1 1 d DG U . . .
C01D C 0.4013(4) 0.5836(4) 0.7281(3) 0.216(4) Uani 1 1 d DG U . . .
H01E H 0.423695 0.595003 0.694145 0.260 Uiso 1 1 calc R U . . .
C00S C 0.3762(4) 0.6521(3) 0.7600(3) 0.172(3) Uani 1 1 d G U . . .
C00Z C 0.3427(4) 0.6352(3) 0.8107(3) 0.181(3) Uani 1 1 d G U . . .
H00Z H 0.325911 0.681001 0.832056 0.218 Uiso 1 1 calc R U . . .
C019 C 0.3555(4) 0.1349(7) 0.9015(3) 0.242(5) Uani 1 1 d D U . . .
O01C O 0.4060(7) 0.1150(6) 0.9435(4) 0.328(7) Uani 1 1 d D U . . .
C8 C 0.3710(5) 0.2912(5) 0.9078(3) 0.262(5) Uani 1 1 d G U . . .
H8 H 0.389179 0.280770 0.948533 0.315 Uiso 1 1 calc R U . . .
C011 C 0.3393(5) 0.2244(4) 0.8727(4) 0.227(4) Uani 1 1 d DG U . . .
C015 C 0.3121(4) 0.2401(4) 0.8118(4) 0.202(4) Uani 1 1 d G U . . .
H015 H 0.290931 0.195359 0.788385 0.243 Uiso 1 1 calc DR U . . .
C018 C 0.3166(4) 0.3225(4) 0.7860(3) 0.185(3) Uani 1 1 d DG U . . .
C00V C 0.3483(4) 0.3893(3) 0.8211(3) 0.209(4) Uani 1 1 d G U . . .
C01E C 0.3755(5) 0.3737(4) 0.8820(3) 0.246(5) Uani 1 1 d DG U . . .
H01F H 0.396696 0.418397 0.905429 0.295 Uiso 1 1 calc R U . . .
N8 N 0.4168(6) 0.4320(7) 0.7167(5) 0.376(9) Uani 1 1 d D U . . .
H8A H 0.411419 0.379286 0.728611 0.451 Uiso 1 1 calc R U . . .
H8B H 0.437537 0.442131 0.685277 0.451 Uiso 1 1 calc R U . . .
C11 C 0.1478(6) 0.3959(8) 0.4739(6) 0.418(9) Uani 0.5 1 d DG U P A -1
C93 C 0.1314(6) 0.4354(8) 0.4164(6) 0.439(9) Uani 0.5 1 d DG U P A -1
H93 H 0.153134 0.419726 0.382825 0.527 Uiso 0.5 1 calc R U P A -1
C34 C 0.0825(6) 0.4984(8) 0.4090(5) 0.448(9) Uani 0.5 1 d DG U P A -1
C18 C 0.0499(6) 0.5219(9) 0.4592(6) 0.443(9) Uani 0.5 1 d DG U P A -1
CA C 0.0663(7) 0.4823(11) 0.5167(6) 0.436(9) Uani 0.5 1 d DG U P A -1
HA H 0.044584 0.498045 0.550314 0.523 Uiso 0.5 1 calc R U P A -1
C C 0.1153(7) 0.4194(10) 0.5241(6) 0.430(9) Uani 0.5 1 d G U P A -1
H H 0.126246 0.392940 0.562584 0.517 Uiso 0.5 1 calc R U P A -1
C75 C 0.2059(5) 0.3377(6) 0.4680(4) 0.381(9) Uani 0.5 1 d D U P A -1
O1 O -0.2209(6) 0.7194(7) 0.4879(6) 0.253(7) Uani 0.5 1 d D U P A -1
C1 C -0.1138(5) 0.6872(5) 0.4748(3) 0.409(9) Uani 0.5 1 d DG U P A -1
C2 C -0.1292(5) 0.6076(6) 0.4460(4) 0.421(10) Uani 0.5 1 d DG U P A -1
H2 H -0.172576 0.594132 0.431987 0.505 Uiso 0.5 1 calc R U P A -1
C3 C -0.0799(6) 0.5481(6) 0.4383(5) 0.421(9) Uani 0.5 1 d DG U P A -1
C4 C -0.0151(5) 0.5682(7) 0.4593(6) 0.439(9) Uani 0.5 1 d DG U P A -1
C5 C 0.0003(5) 0.6478(7) 0.4881(6) 0.436(10) Uani 0.5 1 d DG U P A -1
H5 H 0.043642 0.661307 0.502107 0.523 Uiso 0.5 1 calc R U P A -1
C6 C -0.0490(5) 0.7073(6) 0.4958(5) 0.439(10) Uani 0.5 1 d DG U P A -1
H6 H -0.038721 0.760621 0.515081 0.527 Uiso 0.5 1 calc R U P A -1
C7 C -0.1676(6) 0.7521(6) 0.4833(3) 0.416(10) Uani 0.5 1 d D U P A -1
O19 O -0.1503(7) 0.8283(6) 0.4844(7) 0.470(14) Uani 0.5 1 d D U P A -1
N55 N 0.0665(10) 0.5373(11) 0.3518(6) 0.500(16) Uani 0.5 1 d D U P A -1
H55A H 0.036242 0.576287 0.346964 0.600 Uiso 0.5 1 calc R U P A -1
H55B H 0.086750 0.522526 0.320884 0.600 Uiso 0.5 1 calc R U P A -1
O17 O 0.2421(7) 0.3636(12) 0.4311(7) 0.415(13) Uani 0.5 1 d D U P A -1
N109 N -0.0948(11) 0.4689(7) 0.4097(6) 0.442(15) Uani 0.5 1 d D U P A -1
H10A H -0.064142 0.432300 0.405030 0.531 Uiso 0.5 1 calc R U P A -1
H10B H -0.134841 0.456179 0.396668 0.531 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O004 Zn01 O007 115.1(3) . 1_545 ?
O004 Zn01 N005 112.2(3) . . ?
O007 Zn01 N005 116.6(3) 1_545 . ?
O004 Zn01 N009 103.5(3) . 3_656 ?
O007 Zn01 N009 104.0(3) 1_545 3_656 ?
N005 Zn01 N009 103.3(3) . 3_656 ?
N008 Zn02 N006 107.8(3) . . ?
N008 Zn02 O00H 100.7(3) . . ?
N006 Zn02 O00H 97.2(3) . . ?
N008 Zn02 O00A 131.6(3) . 4 ?
N006 Zn02 O00A 105.4(3) . 4 ?
O00H Zn02 O00A 109.0(4) . 4 ?
N008 Zn02 C019 107.8(3) . 4 ?
N006 Zn02 C019 105.6(2) . 4 ?
O00H Zn02 C019 135.4(3) . 4 ?
O00A Zn02 C019 28.2(3) 4 4 ?
N008 Zn02 Zn03 75.4(2) . . ?
N006 Zn02 Zn03 79.2(2) . . ?
O00H Zn02 Zn03 37.5(2) . . ?
O00A Zn02 Zn03 145.7(3) 4 . ?
C019 Zn02 Zn03 172.7(2) 4 . ?
O00H Zn03 O00M 110.6(6) . . ?
O00H Zn03 N00J 105.9(3) . . ?
O00M Zn03 N00J 112.3(5) . . ?
O00H Zn03 N00G 104.9(3) . . ?
O00M Zn03 N00G 109.0(5) . . ?
N00J Zn03 N00G 113.9(3) . . ?
O00H Zn03 Zn02 39.8(2) . . ?
O00M Zn03 Zn02 150.4(6) . . ?
N00J Zn03 Zn02 82.69(18) . . ?
N00G Zn03 Zn02 85.8(2) . . ?
Zn01 O004 Zn01 118.8(3) . 2_656 ?
C00F N005 C00C 105.9(8) . . ?
C00F N005 Zn01 119.6(6) . . ?
C00C N005 Zn01 132.8(7) . . ?
C00K N006 C00E 107.5(7) . . ?
C00K N006 Zn02 126.8(6) . . ?
C00E N006 Zn02 125.7(6) . . ?
C00W O007 Zn01 116.3(7) . 1_565 ?
C00F N008 C00L 100.1(8) . . ?
C00F N008 Zn02 125.4(7) . . ?
C00L N008 Zn02 134.1(7) . . ?
C00K N009 C00O 101.3(8) . . ?
C00K N009 Zn01 118.5(6) . 3_656 ?
C00O N009 Zn01 140.0(7) . 3_656 ?
C019 O00A Zn02 98.8(8) . 4_556 ?
C00L C00C C00P 120.1(9) . . ?
C00L C00C N005 104.8(9) . . ?
C00P C00C N005 135.0(10) . . ?
N005 C00F N008 116.5(8) . . ?
C00R N00G C00L 110.9(9) . . ?
C00R N00G Zn03 128.9(7) . . ?
C00L N00G Zn03 119.0(7) . . ?
Zn03 O00H Zn02 102.7(3) . . ?
C00E N00J C00Q 120.0 . . ?
C00E N00J Zn03 119.7(4) . . ?
C00Q N00J Zn03 120.2(4) . . ?
N006 C00E N00J 131.3(6) . . ?
N006 C00E C00O 108.5(6) . . ?
N00J C00E C00O 120.0 . . ?
C00X C00O C00E 120.0 . . ?
C00X C00O N009 132.7(6) . . ?
C00E C00O N009 107.3(6) . . ?
N00U C00X C00O 122.2(6) . . ?
N00U C00X N00I 117.8(6) . . ?
C00O C00X N00I 120.0 . . ?
C00Q N00I C00X 120.0 . . ?
N013 C00Q N00I 118.3(8) . . ?
N013 C00Q N00J 121.7(8) . . ?
N00I C00Q N00J 120.0 . . ?
N006 C00K N009 115.3(8) . . ?
C00C C00L N008 112.5(8) . . ?
C00C C00L N00G 124.4(9) . . ?
N008 C00L N00G 123.0(9) . . ?
C75 O00M Zn03 123.0(8) . . ?
C00P N00N C00R 118.4(9) . . ?
N00D C00P N00N 117.4(11) . . ?
N00D C00P C00C 125.0(11) . . ?
N00N C00P C00C 117.6(10) . . ?
N00G C00R N00T 118.2(12) . . ?
N00G C00R N00N 127.4(8) . . ?
N00T C00R N00N 114.2(10) . . ?
C00R N00T C012 127.7(10) . . ?
O00B C00W O007 122.4(10) . . ?
O00B C00W C00S 121.8(10) . . ?
O007 C00W C00S 115.7(9) . . ?
N016 C012 N00T 115.5(12) . . ?
C018 N016 C012 123.4(12) . . ?
C00Y C017 C00Z 120.0 . . ?
C01A C00Y C017 120.0 . . ?
C01A C00Y C00V 123.0(5) . . ?
C017 C00Y C00V 117.0(5) . . ?
N8 C01A C00Y 119.6(6) . . ?
N8 C01A C01D 120.4(6) . . ?
C00Y C01A C01D 120.0 . . ?
C00S C01D C01A 120.0 . . ?
C01D C00S C00Z 120.0 . . ?
C01D C00S C00W 118.6(7) . . ?
C00Z C00S C00W 121.2(7) . . ?
C00S C00Z C017 120.0 . . ?
O00A C019 O01C 123.7(11) . . ?
O00A C019 C011 109.5(8) . . ?
O01C C019 C011 126.7(10) . . ?
O00A C019 Zn02 53.0(6) . 4_556 ?
O01C C019 Zn02 73.3(7) . 4_556 ?
C011 C019 Zn02 155.0(6) . 4_556 ?
C011 C8 C01E 120.0 . . ?
C8 C011 C015 120.0 . . ?
C8 C011 C019 112.0(6) . . ?
C015 C011 C019 125.8(6) . . ?
C018 C015 C011 120.0 . . ?
N016 C018 C00V 122.3(8) . . ?
N016 C018 C015 117.5(7) . . ?
C00V C018 C015 120.0 . . ?
C018 C00V C01E 120.0 . . ?
C018 C00V C00Y 125.4(3) . . ?
C01E C00V C00Y 114.6(3) . . ?
C00V C01E C8 120.0 . . ?
C93 C11 C 120.0 . . ?
C93 C11 C75 106.9(7) . . ?
C C11 C75 132.9(7) . . ?
C11 C93 C34 120.0 . . ?
N55 C34 C18 120.4(7) . . ?
N55 C34 C93 119.6(7) . . ?
C18 C34 C93 120.0 . . ?
C34 C18 CA 120.0 . . ?
C34 C18 C4 129.0(3) . . ?
CA C18 C4 108.9(4) . . ?
C CA C18 120.0 . . ?
CA C C11 120.0 . . ?
O00M C75 O17 130.93(19) . . ?
O00M C75 C11 114.55(13) . . ?
O17 C75 C11 114.52(13) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 120.02(8) . . ?
C6 C1 C7 119.98(8) . . ?
C1 C2 C3 120.0 . . ?
N109 C3 C4 119.7(8) . . ?
N109 C3 C2 120.3(8) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C18 135.0(5) . . ?
C5 C4 C18 105.0(5) . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
O1 C7 O19 130.90(19) . . ?
O1 C7 C1 114.58(13) . . ?
O19 C7 C1 114.52(13) . . ?
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 O004 1.928(4) . ?
Zn01 O007 1.939(6) 1_545 ?
Zn01 N005 1.973(8) . ?
Zn01 N009 2.008(9) 3_656 ?
Zn02 N008 1.986(8) . ?
Zn02 N006 2.007(7) . ?
Zn02 O00H 2.007(7) . ?
Zn02 O00A 2.079(8) 4 ?
Zn02 C019 2.572(11) 4 ?
Zn02 Zn03 3.0597(16) . ?
Zn03 O00H 1.910(7) . ?
Zn03 O00M 1.991(12) . ?
Zn03 N00J 1.994(7) . ?
Zn03 N00G 2.024(8) . ?
N005 C00F 1.300(10) . ?
N005 C00C 1.382(10) . ?
N006 C00K 1.289(9) . ?
N006 C00E 1.294(7) . ?
O007 C00W 1.289(12) . ?
N008 C00F 1.344(10) . ?
N008 C00L 1.380(10) . ?
N009 C00K 1.341(11) . ?
N009 C00O 1.409(8) . ?
O00A C019 1.228(11) . ?
O00B C00W 1.245(11) . ?
C00C C00L 1.362(13) . ?
C00C C00P 1.359(13) . ?
N00D C00P 1.263(11) . ?
N00G C00R 1.324(13) . ?
N00G C00L 1.400(11) . ?
N00J C00E 1.3900 . ?
N00J C00Q 1.3900 . ?
C00E C00O 1.3900 . ?
C00O C00X 1.3900 . ?
C00X N00U 1.315(11) . ?
C00X N00I 1.3900 . ?
N00I C00Q 1.3900 . ?
C00Q N013 1.248(9) . ?
O00M C75 1.2200(10) . ?
N00N C00P 1.361(12) . ?
N00N C00R 1.379(13) . ?
C00R N00T 1.369(11) . ?
N00T C012 1.443(13) . ?
C00W C00S 1.467(11) . ?
C012 N016 1.435(14) . ?
N016 C018 1.342(12) . ?
C017 C00Y 1.3900 . ?
C017 C00Z 1.3900 . ?
C00Y C01A 1.3900 . ?
C00Y C00V 1.522(6) . ?
C01A N8 1.332(11) . ?
C01A C01D 1.3900 . ?
C01D C00S 1.3900 . ?
C00S C00Z 1.3900 . ?
C019 O01C 1.331(11) . ?
C019 C011 1.528(11) . ?
C8 C011 1.3900 . ?
C8 C01E 1.3900 . ?
C011 C015 1.3900 . ?
C015 C018 1.3900 . ?
C018 C00V 1.3900 . ?
C00V C01E 1.3900 . ?
C11 C93 1.3900 . ?
C11 C 1.3900 . ?
C11 C75 1.5101(10) . ?
C93 C34 1.3900 . ?
C34 N55 1.3800(10) . ?
C34 C18 1.3900 . ?
C18 CA 1.3900 . ?
C18 C4 1.515(5) . ?
CA C 1.3900 . ?
C75 O17 1.2201(10) . ?
O1 C7 1.2201(10) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.515(5) . ?
C2 C3 1.3900 . ?
C3 N109 1.3801(10) . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 O19 1.2203(10) . ?
