#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:50:16 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/83/7048328.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_7048328
loop_
_publ_author_name
'Shi, Qing'
'Wu, Shi-Yu'
'Qiu, Xing-Tai'
'Sun, Yan-Qiong'
'Zheng, Shou-Tian'
_publ_section_title
;
 Three viologen-derived Zn-organic materials: photochromism,
 photomodulated fluorescence, and inkless and erasable prints.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              954
_journal_page_last               963
_journal_paper_doi               10.1039/c8dt04393k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C51 H33 N4 O24 Zn3, 4(H2 O)'
_chemical_formula_sum            'C51 H41 N4 O28 Zn3'
_chemical_formula_weight         1353.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-08-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-11 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                99.4070(10)
_cell_angle_beta                 96.4910(10)
_cell_angle_gamma                92.2890(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8799(5)
_cell_length_b                   12.1277(5)
_cell_length_c                   20.5165(9)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.53
_cell_volume                     2892.3(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22041
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.71
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1378
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         9905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0491P)²+1.6270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                8246
_reflns_number_total             9905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04393k2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7048327--7048329.cif.'
_cod_database_code               7048328
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O25(H25A,H25B), O26(H26A,H26B), O27(H27A,H27B), O28(H28C,H28D)
2.b Rotating group:
 O23(H23), O24(H24A,H24B)
2.c Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C50(H50A,H50B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C11(H11), C14(H14), C16(H16), C17(H17), C26(H26),
 C29(H29), C30(H30), C31(H31), C34(H34), C36(H36), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C1(H1)
2.e Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.27876(2) 0.91644(2) 0.049379(14) 0.02520(9) Uani 1 d 1 . . .
Zn2 Zn 0.10266(3) 0.73178(2) 0.441890(15) 0.02785(9) Uani 1 d 1 . . .
Zn3 Zn 0.0000 1.0000 0.0000 0.02400(11) Uani 1 d 2 S T P
Zn4 Zn 0.0000 1.0000 0.5000 0.02417(11) Uani 1 d 2 S T P
O2 O 0.22680(17) 0.89100(17) 0.14121(10) 0.0374(5) Uani 1 d 1 . . .
O3 O 0.12087(15) 0.99837(16) 0.08809(9) 0.0303(4) Uani 1 d 1 . . .
O4 O 0.01588(16) 0.87909(15) 0.40973(8) 0.0297(4) Uani 1 d 1 . . .
O5 O 0.28350(16) 0.97481(17) -0.03499(9) 0.0368(5) Uani 1 d 1 . . .
O6 O 0.13233(17) 0.78389(16) 0.35033(9) 0.0368(5) Uani 1 d 1 . . .
O7 O 0.0815(2) 1.34324(18) -0.19226(11) 0.0466(6) Uani 1 d 1 . . .
O8 O 0.06458(16) 1.12342(16) 0.45782(9) 0.0330(4) Uani 1 d 1 . . .
O9 O -0.16874(16) 1.01380(15) 0.45592(10) 0.0336(5) Uani 1 d 1 . . .
O10 O -0.19054(18) 1.18324(18) 0.20397(10) 0.0416(5) Uani 1 d 1 . . .
H10 H -0.2506 1.2139 0.2062 0.062 Uiso 1 calc 1 GR . .
O11 O 0.33817(19) 1.11570(19) 0.29254(11) 0.0482(6) Uani 1 d 1 . . .
N2 N 0.41025(18) 0.80698(19) 0.05205(11) 0.0298(5) Uani 1 d 1 . . .
O12 O -0.22249(19) 1.14636(19) 0.30300(11) 0.0479(6) Uani 1 d 1 . . .
C2 C 0.1597(2) 1.2054(2) 0.35465(13) 0.0254(6) Uani 1 d 1 . . .
H2 H 0.1980 1.1498 0.3726 0.031 Uiso 1 calc 1 R . .
O13 O 0.51217(18) 0.9535(2) -0.22442(11) 0.0474(6) Uani 1 d 1 . . .
C3 C 0.2179(2) 1.0403(2) -0.06021(13) 0.0245(5) Uani 1 d 1 . . .
C4 C -0.0711(2) 1.0600(2) 0.25256(12) 0.0234(5) Uani 1 d 1 . . .
C5 C 0.0277(2) 1.2122(2) 0.44241(13) 0.0272(6) Uani 1 d 1 . . .
C6 C -0.0088(2) 1.0463(2) 0.19881(12) 0.0233(5) Uani 1 d 1 . . .
H6 H -0.0248 1.0866 0.1644 0.028 Uiso 1 calc 1 R . .
C7 C 0.1920(2) 1.1694(2) -0.14281(13) 0.0251(6) Uani 1 d 1 . . .
H7 H 0.1318 1.1981 -0.1215 0.030 Uiso 1 calc 1 R . .
C8 C 0.0777(2) 0.9720(2) 0.19646(12) 0.0229(5) Uani 1 d 1 . . .
C9 C 0.0669(2) 1.2500(2) 0.38276(13) 0.0262(6) Uani 1 d 1 . . .
N3 N -0.42470(19) 1.15540(19) 0.42268(12) 0.0313(5) Uani 1 d 1 . . .
O1 O 0.1562(2) 1.30311(19) -0.28699(11) 0.0508(6) Uani 1 d 1 . . .
C10 C 0.3745(2) 1.0869(2) -0.20456(13) 0.0292(6) Uani 1 d 1 . . .
C11 C -0.0469(2) 1.0008(2) 0.30446(12) 0.0236(5) Uani 1 d 1 . . .
H11 H -0.0889 1.0102 0.3403 0.028 Uiso 1 calc 1 R . .
C12 C -0.6364(2) 1.4302(2) 0.44036(14) 0.0301(6) Uani 1 d 1 . . .
C13 C 0.1445(2) 0.9526(2) 0.13842(13) 0.0252(6) Uani 1 d 1 . . .
C14 C 0.1018(2) 0.9132(2) 0.24880(13) 0.0258(6) Uani 1 d 1 . . .
H14 H 0.1599 0.8639 0.2475 0.031 Uiso 1 calc 1 R . .
C15 C 0.0652(2) 0.8610(2) 0.35741(13) 0.0264(6) Uani 1 d 1 . . .
C16 C 0.3460(2) 1.0470(2) -0.14877(13) 0.0257(6) Uani 1 d 1 . . .
H16 H 0.3885 0.9929 -0.1319 0.031 Uiso 1 calc 1 R . .
C17 C 0.3102(2) 1.1668(2) -0.23020(14) 0.0321(6) Uani 1 d 1 . . .
H17 H 0.3282 1.1923 -0.2683 0.039 Uiso 1 calc 1 R . .
C18 C 0.2544(2) 1.0873(2) -0.11791(12) 0.0222(5) Uani 1 d 1 . . .
C19 C -0.2432(2) 1.0823(2) 0.46531(13) 0.0269(6) Uani 1 d 1 . . .
C20 C 0.5709(2) 0.6461(2) 0.05628(14) 0.0298(6) Uani 1 d 1 . . .
C21 C 0.0402(2) 0.9273(2) 0.30287(12) 0.0237(5) Uani 1 d 1 . . .
C22 C -0.5591(2) 1.3361(2) 0.43604(14) 0.0296(6) Uani 1 d 1 . . .
C23 C 0.1951(2) 1.2436(2) 0.30005(14) 0.0314(6) Uani 1 d 1 . . .
C24 C 0.0401(3) 1.3655(2) 0.29825(14) 0.0349(7) Uani 1 d 1 . . .
C25 C 0.2194(2) 1.2085(2) -0.19909(13) 0.0269(6) Uani 1 d 1 . . .
O14 O -0.1329(2) 1.4450(2) 0.26705(14) 0.0643(7) Uani 1 d 1 . . .
C26 C 0.4840(3) 0.7928(3) 0.00853(16) 0.0410(8) Uani 1 d 1 . . .
H26 H 0.4815 0.8382 -0.0240 0.049 Uiso 1 calc 1 R . .
O15 O 0.0260(2) 1.5099(2) 0.23540(14) 0.0645(7) Uani 1 d 1 . . .
C27 C 0.1477(3) 1.2912(2) -0.22923(14) 0.0345(7) Uani 1 d 1 . . .
C28 C -0.3506(2) 1.0595(2) 0.41606(15) 0.0344(7) Uani 1 d 1 . . .
H28A H -0.3301 1.0452 0.3711 0.041 Uiso 1 calc 1 R . .
H28B H -0.3920 0.9931 0.4236 0.041 Uiso 1 calc 1 R . .
O16 O 0.5057(2) 1.0909(2) -0.28322(13) 0.0666(8) Uani 1 d 1 . . .
C29 C 0.4162(3) 0.7415(3) 0.09806(17) 0.0519(9) Uani 1 d 1 . . .
H29 H 0.3652 0.7504 0.1295 0.062 Uiso 1 calc 1 R . .
C30 C -0.4960(3) 1.1667(3) 0.4680(2) 0.0565(10) Uani 1 d 1 . . .
H30 H -0.4996 1.1136 0.4958 0.068 Uiso 1 calc 1 R . .
C31 C 0.1361(3) 1.3254(2) 0.27220(15) 0.0397(7) Uani 1 d 1 . . .
H31 H 0.1612 1.3528 0.2363 0.048 Uiso 1 calc 1 R . .
C32 C 0.4720(2) 1.0422(3) -0.24049(14) 0.0375(7) Uani 1 d 1 . . .
O17 O 0.3281(3) 1.2338(3) 0.22207(17) 0.1051(14) Uani 1 d 1 . . .
C33 C 0.6609(2) 0.5645(2) 0.06215(14) 0.0312(6) Uani 1 d 1 . . .
C34 C 0.0063(3) 1.3287(2) 0.35328(14) 0.0328(6) Uani 1 d 1 . . .
H34 H -0.0576 1.3565 0.3710 0.039 Uiso 1 calc 1 R . .
C35 C -0.0300(3) 1.4462(3) 0.26565(15) 0.0416(8) Uani 1 d 1 . . .
C36 C -0.4157(3) 1.2328(3) 0.38498(18) 0.0505(9) Uani 1 d 1 . . .
H36 H -0.3643 1.2255 0.3538 0.061 Uiso 1 calc 1 R . .
C37 C 0.2936(3) 1.1968(3) 0.26819(16) 0.0440(8) Uani 1 d 1 . . .
C38 C -0.4811(3) 1.3242(3) 0.39099(18) 0.0530(9) Uani 1 d 1 . . .
H38 H -0.4726 1.3784 0.3644 0.064 Uiso 1 calc 1 R . .
C39 C -0.1680(2) 1.1340(2) 0.25652(14) 0.0308(6) Uani 1 d 1 . . .
C40 C 0.5647(3) 0.7142(3) 0.00858(16) 0.0438(8) Uani 1 d 1 . . .
H40 H 0.6147 0.7072 -0.0234 0.053 Uiso 1 calc 1 R . .
C41 C -0.5648(3) 1.2546(3) 0.47488(19) 0.0560(10) Uani 1 d 1 . . .
H41 H -0.6160 1.2592 0.5062 0.067 Uiso 1 calc 1 R . .
C42 C 0.4940(3) 0.6612(3) 0.10159(18) 0.0532(10) Uani 1 d 1 . . .
H42 H 0.4945 0.6171 0.1347 0.064 Uiso 1 calc 1 R . .
C43 C 0.6605(3) 0.4904(3) 0.1056(2) 0.0637(11) Uani 1 d 1 . . .
H43 H 0.5998 0.4869 0.1303 0.076 Uiso 1 calc 1 R . .
C44 C 0.7512(3) 0.5627(3) 0.0258(2) 0.0685(12) Uani 1 d 1 . . .
H44 H 0.7552 0.6102 -0.0053 0.082 Uiso 1 calc 1 R . .
C45 C -0.7185(3) 1.4399(3) 0.4811(2) 0.0600(11) Uani 1 d 1 . . .
H45 H -0.7249 1.3895 0.5103 0.072 Uiso 1 calc 1 R . .
C46 C -0.6306(4) 1.5102(4) 0.4012(2) 0.0854(17) Uani 1 d 1 . . .
H46 H -0.5743 1.5094 0.3731 0.102 Uiso 1 calc 1 R . .
O18 O 0.12491(15) 1.06811(16) -0.04197(10) 0.0328(4) Uani 1 d 1 . . .
C47 C -0.7932(3) 1.5244(3) 0.47969(19) 0.0585(10) Uani 1 d 1 . . .
H47 H -0.8495 1.5277 0.5079 0.070 Uiso 1 calc 1 R . .
C48 C -0.7074(4) 1.5922(4) 0.4028(2) 0.0865(17) Uani 1 d 1 . . .
H48 H -0.7011 1.6454 0.3753 0.104 Uiso 1 calc 1 R . .
O19 O -0.0397(2) 1.27282(18) 0.47272(10) 0.0467(6) Uani 1 d 1 . . .
O20 O -0.24047(17) 1.16541(17) 0.50991(11) 0.0432(5) Uani 1 d 1 . . .
N4 N -0.7892(2) 1.59945(19) 0.44115(12) 0.0324(5) Uani 1 d 1 . . .
N1 N 0.8338(2) 0.42298(19) 0.07879(13) 0.0372(6) Uani 1 d 1 . . .
C49 C 0.7474(3) 0.4212(3) 0.1136(2) 0.0683(12) Uani 1 d 1 . . .
H49 H 0.7454 0.3723 0.1440 0.082 Uiso 1 calc 1 R . .
C1 C 0.8359(3) 0.4904(3) 0.0353(2) 0.0695(12) Uani 1 d 1 . . .
H1 H 0.8962 0.4895 0.0100 0.083 Uiso 1 calc 1 R . .
C50 C 0.9265(3) 0.3464(3) 0.08795(18) 0.0466(9) Uani 1 d 1 . . .
H50A H 0.9333 0.3315 0.1332 0.056 Uiso 1 calc 1 R . .
H50B H 0.9976 0.3829 0.0815 0.056 Uiso 1 calc 1 R . .
C51 C 0.9063(2) 0.2359(2) 0.03980(14) 0.0272(6) Uani 1 d 1 . . .
O21 O 0.97789(16) 0.16593(16) 0.04814(10) 0.0362(5) Uani 1 d 1 . . .
O22 O 0.82190(18) 0.22700(16) -0.00228(11) 0.0423(5) Uani 1 d 1 . . .
O23 O 0.37946(17) 1.06318(17) 0.09729(11) 0.0404(5) Uani 1 d 1 . . .
H23 H 0.3387 1.1240 0.1004 0.061 Uiso 1 d 1 GR . .
O24 O -0.0428(2) 0.62810(18) 0.39641(12) 0.0559(7) Uani 1 d 1 . . .
H24A H -0.0239 0.5615 0.3804 0.084 Uiso 1 d 1 GR . .
H24B H -0.0769 0.6565 0.3639 0.084 Uiso 1 d 1 GR . .
O25 O 0.2263(2) 1.2443(2) 0.08601(16) 0.0684(7) Uani 1 d 1 . . .
H25A H 0.1659 1.2046 0.0863 0.103 Uiso 1 d 1 G . .
H25B H 0.2223 1.3084 0.1093 0.103 Uiso 1 d 1 G . .
O26 O -0.3939(3) 1.2696(3) 0.2037(2) 0.0942(11) Uani 1 d 1 . . .
H26A H -0.4469 1.2253 0.2108 0.141 Uiso 1 d 1 G . .
H26B H -0.4097 1.3369 0.2164 0.141 Uiso 1 d 1 G . .
O27 O -0.0665(4) 1.3553(4) -0.0927(2) 0.1241(15) Uani 1 d 1 . . .
H27A H -0.0556 1.3142 -0.1289 0.186 Uiso 1 d 1 G . .
H27B H -0.1195 1.3982 -0.1002 0.186 Uiso 1 d 1 G . .
O28 O -0.3853(3) 1.0683(3) 0.6002(2) 0.1055(11) Uiso 1 d 1 . . .
H28C H -0.3903 1.0032 0.5769 0.158 Uiso 1 d 1 G . .
H28D H -0.4412 1.1046 0.5876 0.158 Uiso 1 d 1 G . .
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
O2 Zn1 O3 58.76(6) . .
O2 Zn1 O23 90.78(8) . .
O5 Zn1 O2 160.15(7) . .
O5 Zn1 O3 101.44(7) . .
O5 Zn1 N2 104.89(8) . .
O5 Zn1 O22 92.71(9) . 2_665
O5 Zn1 O23 87.21(9) . .
N2 Zn1 O2 94.96(8) . .
N2 Zn1 O3 153.41(8) . .
N2 Zn1 O22 84.55(8) . 2_665
N2 Zn1 O23 96.05(9) . .
O22 Zn1 O2 89.09(9) 2_665 .
O22 Zn1 O3 90.60(7) 2_665 .
O22 Zn1 O23 179.39(8) 2_665 .
O23 Zn1 O3 88.83(7) . .
O6 Zn2 O4 59.69(7) . .
O19 Zn2 O4 100.33(7) 2_576 .
O19 Zn2 O6 160.01(7) 2_576 .
O19 Zn2 O20 91.51(10) 2_576 2_576
O19 Zn2 N4 100.22(9) 2_576 1_645
O19 Zn2 O24 85.92(10) 2_576 .
O20 Zn2 O4 91.17(8) 2_576 .
O20 Zn2 O6 89.52(9) 2_576 .
O20 Zn2 N4 86.68(9) 2_576 1_645
O20 Zn2 O24 177.31(10) 2_576 .
N4 Zn2 O4 159.39(8) 1_645 .
N4 Zn2 O6 99.77(8) 1_645 .
N4 Zn2 O24 94.52(9) 1_645 .
O24 Zn2 O4 88.54(8) . .
O24 Zn2 O6 92.64(9) . .
O3 Zn3 O3 180.00(10) 2_575 .
O18 Zn3 O3 91.33(7) . 2_575
O18 Zn3 O3 88.67(7) . .
O18 Zn3 O3 91.33(7) 2_575 .
O18 Zn3 O3 88.67(7) 2_575 2_575
O18 Zn3 O18 180.0 2_575 .
O18 Zn3 O21 86.39(8) 2_575 2_665
O18 Zn3 O21 93.61(8) 2_575 1_465
O18 Zn3 O21 86.39(8) . 1_465
O18 Zn3 O21 93.61(8) . 2_665
O21 Zn3 O3 96.85(7) 1_465 2_575
O21 Zn3 O3 83.15(7) 2_665 2_575
O21 Zn3 O3 96.85(7) 2_665 .
O21 Zn3 O3 83.15(7) 1_465 .
O21 Zn3 O21 180.00(11) 2_665 1_465
O4 Zn4 O4 180.00(6) . 2_576
O8 Zn4 O4 90.14(7) 2_576 .
O8 Zn4 O4 90.14(7) . 2_576
O8 Zn4 O4 89.86(7) 2_576 2_576
O8 Zn4 O4 89.86(7) . .
O8 Zn4 O8 180.000(1) . 2_576
O8 Zn4 O9 93.51(8) 2_576 2_576
O8 Zn4 O9 93.51(8) . .
O8 Zn4 O9 86.49(8) 2_576 .
O8 Zn4 O9 86.49(8) . 2_576
O9 Zn4 O4 94.49(7) 2_576 .
O9 Zn4 O4 85.51(7) . .
O9 Zn4 O4 85.51(7) 2_576 2_576
O9 Zn4 O4 94.49(7) . 2_576
O9 Zn4 O9 180.000(1) . 2_576
C13 O2 Zn1 95.26(16) . .
Zn3 O3 Zn1 105.77(7) . .
C13 O3 Zn1 85.81(15) . .
C13 O3 Zn3 145.14(18) . .
Zn4 O4 Zn2 107.47(7) . .
C15 O4 Zn2 87.40(14) . .
C15 O4 Zn4 144.54(18) . .
C3 O5 Zn1 128.82(17) . .
C15 O6 Zn2 93.02(16) . .
C5 O8 Zn4 134.10(18) . .
C19 O9 Zn4 135.13(19) . .
C39 O10 H10 109.5 . .
C26 N2 Zn1 124.62(19) . .
C26 N2 C29 117.0(2) . .
C29 N2 Zn1 118.25(19) . .
C9 C2 H2 120.0 . .
C23 C2 H2 120.0 . .
C23 C2 C9 120.0(2) . .
O5 C3 C18 116.9(2) . .
O18 C3 O5 126.1(2) . .
O18 C3 C18 117.0(2) . .
C6 C4 C11 120.3(2) . .
C6 C4 C39 122.5(2) . .
C11 C4 C39 117.1(2) . .
O8 C5 C9 117.4(2) . .
O8 C5 O19 126.0(2) . .
O19 C5 C9 116.6(2) . .
C4 C6 H6 120.0 . .
C4 C6 C8 120.0(2) . .
C8 C6 H6 120.0 . .
C18 C7 H7 119.9 . .
C25 C7 H7 119.9 . .
C25 C7 C18 120.2(2) . .
C6 C8 C13 121.5(2) . .
C6 C8 C14 119.5(2) . .
C14 C8 C13 119.0(2) . .
C2 C9 C5 121.4(2) . .
C2 C9 C34 119.5(2) . .
C34 C9 C5 119.0(2) . .
C30 N3 C28 120.7(3) . .
C36 N3 C28 119.7(2) . .
C36 N3 C30 119.6(2) . .
C16 C10 C17 119.9(2) . .
C16 C10 C32 121.5(2) . .
C17 C10 C32 118.6(2) . .
C4 C11 H11 119.9 . .
C4 C11 C21 120.1(2) . .
C21 C11 H11 119.9 . .
C45 C12 C22 122.8(3) . .
C45 C12 C46 115.7(3) . .
C46 C12 C22 121.4(3) . .
O2 C13 O3 120.1(2) . .
O2 C13 C8 118.6(2) . .
O3 C13 C8 121.2(2) . .
C8 C14 H14 119.6 . .
C21 C14 C8 120.7(2) . .
C21 C14 H14 119.6 . .
O4 C15 C21 120.7(2) . .
O6 C15 O4 119.8(2) . .
O6 C15 C21 119.4(2) . .
C10 C16 H16 119.9 . .
C10 C16 C18 120.2(2) . .
C18 C16 H16 119.9 . .
C10 C17 H17 119.9 . .
C25 C17 C10 120.2(3) . .
C25 C17 H17 119.9 . .
C7 C18 C3 119.2(2) . .
C16 C18 C3 121.0(2) . .
C16 C18 C7 119.7(2) . .
O9 C19 C28 115.3(2) . .
O20 C19 O9 128.1(3) . .
O20 C19 C28 116.7(2) . .
C40 C20 C33 122.6(3) . .
C42 C20 C33 120.6(3) . .
C42 C20 C40 116.7(2) . .
C11 C21 C15 120.7(2) . .
C14 C21 C11 119.4(2) . .
C14 C21 C15 119.9(2) . .
C38 C22 C12 121.6(3) . .
C41 C22 C12 121.9(3) . .
C41 C22 C38 116.5(3) . .
C2 C23 C31 120.0(3) . .
C2 C23 C37 121.4(2) . .
C31 C23 C37 118.5(3) . .
C31 C24 C35 120.7(3) . .
C34 C24 C31 119.9(3) . .
C34 C24 C35 119.4(3) . .
C7 C25 C17 119.8(2) . .
C7 C25 C27 120.7(2) . .
C17 C25 C27 119.4(2) . .
N2 C26 H26 118.3 . .
N2 C26 C40 123.4(3) . .
C40 C26 H26 118.3 . .
O7 C27 C25 116.2(2) . .
O1 C27 O7 124.9(3) . .
O1 C27 C25 118.8(3) . .
N3 C28 C19 111.6(2) . .
N3 C28 H28A 109.3 . .
N3 C28 H28B 109.3 . .
C19 C28 H28A 109.3 . .
C19 C28 H28B 109.3 . .
H28A C28 H28B 108.0 . .
N2 C29 H29 118.4 . .
N2 C29 C42 123.2(3) . .
C42 C29 H29 118.4 . .
N3 C30 H30 119.3 . .
N3 C30 C41 121.5(3) . .
C41 C30 H30 119.3 . .
C23 C31 H31 120.1 . .
C24 C31 C23 119.8(3) . .
C24 C31 H31 120.1 . .
O13 C32 C10 116.2(2) . .
O16 C32 O13 124.4(3) . .
O16 C32 C10 119.4(3) . .
C43 C33 C20 122.1(3) . .
C43 C33 C44 116.2(3) . .
C44 C33 C20 121.7(3) . .
C9 C34 H34 119.7 . .
C24 C34 C9 120.6(3) . .
C24 C34 H34 119.7 . .
O14 C35 C24 120.6(3) . .
O14 C35 O15 124.9(3) . .
O15 C35 C24 114.4(3) . .
N3 C36 H36 119.4 . .
N3 C36 C38 121.1(3) . .
C38 C36 H36 119.4 . .
O11 C37 C23 115.5(3) . .
O17 C37 O11 122.9(3) . .
O17 C37 C23 121.5(3) . .
C22 C38 H38 119.7 . .
C36 C38 C22 120.6(3) . .
C36 C38 H38 119.7 . .
O10 C39 C4 114.2(2) . .
O12 C39 O10 122.8(2) . .
O12 C39 C4 123.0(3) . .
C20 C40 C26 119.7(3) . .
C20 C40 H40 120.2 . .
C26 C40 H40 120.2 . .
C22 C41 H41 119.7 . .
C30 C41 C22 120.7(3) . .
C30 C41 H41 119.7 . .
C20 C42 C29 120.0(3) . .
C20 C42 H42 120.0 . .
C29 C42 H42 120.0 . .
C33 C43 H43 119.3 . .
C33 C43 C49 121.4(3) . .
C49 C43 H43 119.3 . .
C33 C44 H44 120.0 . .
C33 C44 C1 120.0(3) . .
C1 C44 H44 120.0 . .
C12 C45 H45 119.8 . .
C12 C45 C47 120.4(3) . .
C47 C45 H45 119.8 . .
C12 C46 H46 119.7 . .
C12 C46 C48 120.5(3) . .
C48 C46 H46 119.7 . .
C3 O18 Zn3 137.14(17) . .
C45 C47 H47 118.1 . .
N4 C47 C45 123.8(3) . .
N4 C47 H47 118.1 . .
C46 C48 H48 118.2 . .
N4 C48 C46 123.6(3) . .
N4 C48 H48 118.2 . .
C5 O19 Zn2 132.03(18) . 2_576
C19 O20 Zn2 129.19(19) . 2_576
C47 N4 Zn2 123.9(2) . 1_465
C47 N4 C48 115.9(3) . .
C48 N4 Zn2 120.1(2) . 1_465
C49 N1 C50 119.8(3) . .
C1 N1 C49 119.7(3) . .
C1 N1 C50 120.5(3) . .
C43 C49 H49 119.6 . .
N1 C49 C43 120.9(3) . .
N1 C49 H49 119.6 . .
C44 C1 H1 119.1 . .
N1 C1 C44 121.8(3) . .
N1 C1 H1 119.1 . .
N1 C50 H50A 109.1 . .
N1 C50 H50B 109.1 . .
N1 C50 C51 112.5(2) . .
H50A C50 H50B 107.8 . .
C51 C50 H50A 109.1 . .
C51 C50 H50B 109.1 . .
O21 C51 C50 115.0(2) . .
O22 C51 C50 116.6(2) . .
O22 C51 O21 128.4(3) . .
C51 O21 Zn3 134.23(19) . 1_645
C51 O22 Zn1 129.67(18) . 2_665
Zn1 O23 H23 111.6 . .
Zn2 O24 H24A 110.8 . .
Zn2 O24 H24B 110.1 . .
H24A O24 H24B 108.1 . .
H25A O25 H25B 109.5 . .
H26A O26 H26B 109.4 . .
H27A O27 H27B 109.5 . .
H28C O28 H28D 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.1127(19) .
Zn1 O3 2.3161(18) .
Zn1 O5 1.9798(18) .
Zn1 N2 2.092(2) .
Zn1 O22 2.101(2) 2_665
Zn1 O23 2.135(2) .
Zn2 O4 2.2513(17) .
Zn2 O6 2.1384(19) .
Zn2 O19 1.989(2) 2_576
Zn2 O20 2.069(2) 2_576
Zn2 N4 2.095(2) 1_645
Zn2 O24 2.125(2) .
Zn3 O3 2.1808(17) .
Zn3 O3 2.1808(17) 2_575
Zn3 O18 2.0122(18) 2_575
Zn3 O18 2.0122(18) .
Zn3 O21 2.1320(18) 1_465
Zn3 O21 2.1320(18) 2_665
Zn4 O4 2.1975(17) 2_576
Zn4 O4 2.1975(17) .
Zn4 O8 2.0149(18) 2_576
Zn4 O8 2.0149(18) .
Zn4 O9 2.1285(18) .
Zn4 O9 2.1285(18) 2_576
O2 C13 1.255(3) .
O3 C13 1.260(3) .
O4 C15 1.273(3) .
O5 C3 1.265(3) .
O6 C15 1.254(3) .
O7 C27 1.269(4) .
O8 C5 1.252(3) .
O9 C19 1.247(3) .
O10 H10 0.8200 .
O10 C39 1.323(3) .
O11 C37 1.281(4) .
N2 C26 1.316(4) .
N2 C29 1.327(4) .
O12 C39 1.205(3) .
C2 H2 0.9300 .
C2 C9 1.389(4) .
C2 C23 1.381(4) .
O13 C32 1.271(4) .
C3 C18 1.494(4) .
C3 O18 1.247(3) .
C4 C6 1.388(4) .
C4 C11 1.389(4) .
C4 C39 1.489(3) .
C5 C9 1.490(4) .
C5 O19 1.257(3) .
C6 H6 0.9300 .
C6 C8 1.392(3) .
C7 H7 0.9300 .
C7 C18 1.393(3) .
C7 C25 1.384(4) .
C8 C13 1.497(4) .
C8 C14 1.393(3) .
C9 C34 1.393(4) .
N3 C28 1.484(3) .
N3 C30 1.322(4) .
N3 C36 1.319(4) .
O1 C27 1.232(4) .
C10 C16 1.383(4) .
C10 C17 1.391(4) .
C10 C32 1.514(4) .
C11 H11 0.9300 .
C11 C21 1.392(3) .
C12 C22 1.490(3) .
C12 C45 1.351(4) .
C12 C46 1.362(5) .
C14 H14 0.9300 .
C14 C21 1.388(4) .
C15 C21 1.491(3) .
C16 H16 0.9300 .
C16 C18 1.386(4) .
C17 H17 0.9300 .
C17 C25 1.386(4) .
C19 C28 1.521(4) .
C19 O20 1.242(3) .
C20 C33 1.494(3) .
C20 C40 1.378(4) .
C20 C42 1.372(4) .
C22 C38 1.376(4) .
C22 C41 1.371(4) .
C23 C31 1.397(4) .
C23 C37 1.492(4) .
C24 C31 1.386(4) .
C24 C34 1.374(4) .
C24 C35 1.500(4) .
C25 C27 1.505(4) .
O14 C35 1.226(4) .
C26 H26 0.9300 .
C26 C40 1.379(4) .
O15 C35 1.278(4) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
O16 C32 1.227(4) .
C29 H29 0.9300 .
C29 C42 1.374(4) .
C30 H30 0.9300 .
C30 C41 1.368(4) .
C31 H31 0.9300 .
O17 C37 1.215(4) .
C33 C43 1.365(4) .
C33 C44 1.373(5) .
C34 H34 0.9300 .
C36 H36 0.9300 .
C36 C38 1.376(4) .
C38 H38 0.9300 .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 H43 0.9300 .
C43 C49 1.369(4) .
C44 H44 0.9300 .
C44 C1 1.379(5) .
C45 H45 0.9300 .
C45 C47 1.383(4) .
C46 H46 0.9300 .
C46 C48 1.374(5) .
C47 H47 0.9300 .
C47 N4 1.303(4) .
C48 H48 0.9300 .
C48 N4 1.314(4) .
O19 Zn2 1.989(2) 2_576
O20 Zn2 2.069(2) 2_576
N4 Zn2 2.095(2) 1_465
N1 C49 1.316(5) .
N1 C1 1.307(5) .
N1 C50 1.484(3) .
C49 H49 0.9300 .
C1 H1 0.9300 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C50 C51 1.522(4) .
C51 O21 1.243(3) .
C51 O22 1.236(3) .
O21 Zn3 2.1320(18) 1_645
O22 Zn1 2.101(2) 2_665
O23 H23 0.8958 .
O24 H24A 0.8694 .
O24 H24B 0.8687 .
O25 H25A 0.8499 .
O25 H25B 0.8494 .
O26 H26A 0.8507 .
O26 H26B 0.8508 .
O27 H27A 0.8497 .
O27 H27B 0.8498 .
O28 H28C 0.8501 .
O28 H28D 0.8504 .
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_4
Zn1 O2 C13 O3 2.6(3) . .
Zn1 O2 C13 C8 -176.0(2) . .
Zn1 O3 C13 O2 -2.4(2) . .
Zn1 O3 C13 C8 176.2(2) . .
Zn1 O5 C3 C18 168.77(17) . .
Zn1 O5 C3 O18 -12.3(4) . .
Zn1 N2 C26 C40 -175.1(3) . .
Zn1 N2 C29 C42 175.4(3) . .
Zn2 O4 C15 O6 -2.3(3) . .
Zn2 O4 C15 C21 174.9(2) . .
Zn2 O6 C15 O4 2.4(3) . .
Zn2 O6 C15 C21 -174.8(2) . .
Zn3 O3 C13 O2 109.4(3) . .
Zn3 O3 C13 C8 -72.0(4) . .
Zn4 O4 C15 O6 114.7(3) . .
Zn4 O4 C15 C21 -68.1(4) . .
Zn4 O8 C5 C9 -147.5(2) . .
Zn4 O8 C5 O19 32.5(4) . .
Zn4 O9 C19 C28 175.52(19) . .
Zn4 O9 C19 O20 -5.2(5) . .
O2 Zn1 O3 Zn3 -145.10(11) . .
O2 Zn1 O3 C13 1.43(15) . .
O2 Zn1 O5 C3 -3.1(4) . .
O2 Zn1 N2 C26 -174.1(3) . .
O2 Zn1 N2 C29 10.5(3) . .
O3 Zn1 O2 C13 -1.44(15) . .
O3 Zn1 O5 C3 0.6(3) . .
O3 Zn1 N2 C26 177.7(2) . .
O3 Zn1 N2 C29 2.3(4) . .
O3 Zn3 O3 Zn1 -76(100) 2_575 .
O3 Zn3 O3 C13 178(100) 2_575 .
O3 Zn3 O18 C3 63.5(3) . .
O3 Zn3 O18 C3 -116.5(3) 2_575 .
O4 Zn2 O6 C15 -1.37(15) . .
O4 Zn4 O4 Zn2 7(100) 2_576 .
O4 Zn4 O4 C15 -104(100) 2_576 .
O4 Zn4 O8 C5 118.7(3) . .
O4 Zn4 O8 C5 -61.3(3) 2_576 .
O4 Zn4 O9 C19 -163.1(3) . .
O4 Zn4 O9 C19 16.9(3) 2_576 .
O4 C15 C21 C11 -7.6(4) . .
O4 C15 C21 C14 174.5(2) . .
O5 Zn1 O2 C13 2.8(4) . .
O5 Zn1 O3 Zn3 36.36(10) . .
O5 Zn1 O3 C13 -177.11(16) . .
O5 Zn1 N2 C26 6.0(3) . .
O5 Zn1 N2 C29 -169.4(2) . .
O5 C3 C18 C7 -172.8(2) . .
O5 C3 C18 C16 10.1(4) . .
O5 C3 O18 Zn3 -29.7(4) . .
O6 Zn2 O4 Zn4 -145.84(12) . .
O6 Zn2 O4 C15 1.35(15) . .
O6 C15 C21 C11 169.6(2) . .
O6 C15 C21 C14 -8.3(4) . .
O8 Zn4 O4 Zn2 130.93(9) . .
O8 Zn4 O4 Zn2 -49.07(9) 2_576 .
O8 Zn4 O4 C15 -160.2(3) 2_576 .
O8 Zn4 O4 C15 19.8(3) . .
O8 Zn4 O8 C5 -113(100) 2_576 .
O8 Zn4 O9 C19 106.5(3) 2_576 .
O8 Zn4 O9 C19 -73.5(3) . .
O8 C5 C9 C2 -14.9(4) . .
O8 C5 C9 C34 162.6(3) . .
O8 C5 O19 Zn2 7.2(5) . 2_576
O9 Zn4 O4 Zn2 44.47(9) 2_576 .
O9 Zn4 O4 Zn2 -135.53(9) . .
O9 Zn4 O4 C15 113.4(3) . .
O9 Zn4 O4 C15 -66.6(3) 2_576 .
O9 Zn4 O8 C5 33.2(3) . .
O9 Zn4 O8 C5 -146.8(3) 2_576 .
O9 Zn4 O9 C19 83(100) 2_576 .
O9 C19 C28 N3 -169.2(2) . .
O9 C19 O20 Zn2 31.2(4) . 2_576
N2 Zn1 O2 C13 -177.14(17) . .
N2 Zn1 O3 Zn3 -135.50(16) . .
N2 Zn1 O3 C13 11.0(3) . .
N2 Zn1 O5 C3 176.9(2) . .
N2 C26 C40 C20 -0.3(5) . .
N2 C29 C42 C20 0.3(6) . .
C2 C9 C34 C24 -2.5(4) . .
C2 C23 C31 C24 -2.0(5) . .
C2 C23 C37 O11 3.7(5) . .
C2 C23 C37 O17 -176.6(4) . .
C4 C6 C8 C13 178.2(2) . .
C4 C6 C8 C14 -0.9(4) . .
C4 C11 C21 C14 -0.5(4) . .
C4 C11 C21 C15 -178.4(2) . .
C5 C9 C34 C24 179.9(3) . .
C6 C4 C11 C21 0.1(4) . .
C6 C4 C39 O10 1.3(4) . .
C6 C4 C39 O12 -180.0(3) . .
C6 C8 C13 O2 174.9(2) . .
C6 C8 C13 O3 -3.7(4) . .
C6 C8 C14 C21 0.4(4) . .
C7 C25 C27 O7 17.3(4) . .
C7 C25 C27 O1 -162.1(3) . .
C8 C14 C21 C11 0.3(4) . .
C8 C14 C21 C15 178.2(2) . .
C9 C2 C23 C31 -1.4(4) . .
C9 C2 C23 C37 -179.4(3) . .
C9 C5 O19 Zn2 -172.7(2) . 2_576
N3 C30 C41 C22 -2.0(6) . .
N3 C36 C38 C22 -1.0(6) . .
C10 C16 C18 C3 176.2(2) . .
C10 C16 C18 C7 -0.9(4) . .
C10 C17 C25 C7 -0.7(4) . .
C10 C17 C25 C27 -177.4(3) . .
C11 C4 C6 C8 0.6(4) . .
C11 C4 C39 O10 -176.5(2) . .
C11 C4 C39 O12 2.2(4) . .
C12 C22 C38 C36 -175.8(3) . .
C12 C22 C41 C30 177.3(3) . .
C12 C45 C47 N4 -1.1(7) . .
C12 C46 C48 N4 0.2(9) . .
C13 C8 C14 C21 -178.7(2) . .
C14 C8 C13 O2 -6.0(4) . .
C14 C8 C13 O3 175.4(2) . .
C16 C10 C17 C25 1.5(4) . .
C16 C10 C32 O13 12.4(4) . .
C16 C10 C32 O16 -168.9(3) . .
C17 C10 C16 C18 -0.7(4) . .
C17 C10 C32 O13 -165.2(3) . .
C17 C10 C32 O16 13.5(4) . .
C17 C25 C27 O7 -166.1(3) . .
C17 C25 C27 O1 14.5(4) . .
C18 C3 O18 Zn3 149.3(2) . .
C18 C7 C25 C17 -0.9(4) . .
C18 C7 C25 C27 175.7(2) . .
C20 C33 C43 C49 -175.6(4) . .
C20 C33 C44 C1 176.3(4) . .
C22 C12 C45 C47 -175.3(3) . .
C22 C12 C46 C48 175.8(4) . .
C23 C2 C9 C5 -178.9(3) . .
C23 C2 C9 C34 3.6(4) . .
C25 C7 C18 C3 -175.4(2) . .
C25 C7 C18 C16 1.7(4) . .
C26 N2 C29 C42 -0.4(5) . .
C28 N3 C30 C41 179.9(3) . .
C28 N3 C36 C38 -178.4(3) . .
C28 C19 O20 Zn2 -149.5(2) . 2_576
C29 N2 C26 C40 0.4(5) . .
C30 N3 C28 C19 -83.8(4) . .
C30 N3 C36 C38 -1.4(5) . .
C31 C23 C37 O11 -174.4(3) . .
C31 C23 C37 O17 5.4(5) . .
C31 C24 C34 C9 -0.9(5) . .
C31 C24 C35 O14 147.6(3) . .
C31 C24 C35 O15 -29.8(4) . .
C32 C10 C16 C18 -178.3(3) . .
C32 C10 C17 C25 179.2(3) . .
C33 C20 C40 C26 -175.8(3) . .
C33 C20 C42 C29 175.9(3) . .
C33 C43 C49 N1 -0.9(7) . .
C33 C44 C1 N1 -0.6(7) . .
C34 C24 C31 C23 3.1(5) . .
C34 C24 C35 O14 -30.4(5) . .
C34 C24 C35 O15 152.3(3) . .
C35 C24 C31 C23 -174.9(3) . .
C35 C24 C34 C9 177.1(3) . .
C36 N3 C28 C19 93.2(3) . .
C36 N3 C30 C41 2.9(6) . .
C37 C23 C31 C24 176.1(3) . .
C38 C22 C41 C30 -0.3(6) . .
C39 C4 C6 C8 -177.1(2) . .
C39 C4 C11 C21 177.9(2) . .
C40 C20 C33 C43 -174.0(4) . .
C40 C20 C33 C44 8.5(5) . .
C40 C20 C42 C29 -0.3(5) . .
C41 C22 C38 C36 1.8(5) . .
C42 C20 C33 C43 10.1(5) . .
C42 C20 C33 C44 -167.5(4) . .
C42 C20 C40 C26 0.3(5) . .
C43 C33 C44 C1 -1.3(6) . .
C44 C33 C43 C49 2.0(6) . .
C45 C12 C22 C38 175.7(4) . .
C45 C12 C22 C41 -1.8(5) . .
C45 C12 C46 C48 -2.1(7) . .
C45 C47 N4 Zn2 -177.1(3) . 1_465
C45 C47 N4 C48 -0.8(6) . .
C46 C12 C22 C38 -2.0(5) . .
C46 C12 C22 C41 -179.5(4) . .
C46 C12 C45 C47 2.5(6) . .
C46 C48 N4 Zn2 177.7(4) . 1_465
C46 C48 N4 C47 1.3(7) . .
O18 Zn3 O3 Zn1 130.25(8) 2_575 .
O18 Zn3 O3 Zn1 -49.75(8) . .
O18 Zn3 O3 C13 -155.6(3) . .
O18 Zn3 O3 C13 24.4(3) 2_575 .
O18 Zn3 O18 C3 69(55) 2_575 .
O18 C3 C18 C7 8.1(4) . .
O18 C3 C18 C16 -169.0(2) . .
O19 Zn2 O4 Zn4 34.67(11) 2_576 .
O19 Zn2 O4 C15 -178.15(16) 2_576 .
O19 Zn2 O6 C15 0.1(4) 2_576 .
O19 C5 C9 C2 165.0(3) . .
O19 C5 C9 C34 -17.4(4) . .
O20 Zn2 O4 Zn4 -57.08(9) 2_576 .
O20 Zn2 O4 C15 90.11(16) 2_576 .
O20 Zn2 O6 C15 -93.01(17) 2_576 .
O20 C19 C28 N3 11.4(4) . .
N4 Zn2 O4 Zn4 -140.8(2) 1_645 .
N4 Zn2 O4 C15 6.4(3) 1_645 .
N4 Zn2 O6 C15 -179.56(17) 1_645 .
N1 C50 C51 O21 -175.7(3) . .
N1 C50 C51 O22 4.5(4) . .
C49 N1 C1 C44 1.8(7) . .
C49 N1 C50 C51 91.6(4) . .
C1 N1 C49 C43 -1.1(6) . .
C1 N1 C50 C51 -86.7(4) . .
C50 N1 C49 C43 -179.5(4) . .
C50 N1 C1 C44 -179.8(4) . .
C50 C51 O21 Zn3 180.0(2) . 1_645
C50 C51 O22 Zn1 -151.1(2) . 2_665
O21 Zn3 O3 Zn1 -136.27(9) 1_465 .
O21 Zn3 O3 Zn1 43.73(9) 2_665 .
O21 Zn3 O3 C13 117.9(3) 1_465 .
O21 Zn3 O3 C13 -62.1(3) 2_665 .
O21 Zn3 O18 C3 -33.2(3) 2_665 .
O21 Zn3 O18 C3 146.8(3) 1_465 .
O21 C51 O22 Zn1 29.1(4) . 2_665
O22 Zn1 O2 C13 -92.70(17) 2_665 .
O22 Zn1 O3 Zn3 -56.53(9) 2_665 .
O22 Zn1 O3 C13 90.00(16) 2_665 .
O22 Zn1 O5 C3 91.8(2) 2_665 .
O22 Zn1 N2 C26 97.3(3) 2_665 .
O22 Zn1 N2 C29 -78.1(3) 2_665 .
O22 C51 O21 Zn3 -0.2(5) . 1_645
O23 Zn1 O2 C13 86.71(17) . .
O23 Zn1 O3 Zn3 123.27(9) . .
O23 Zn1 O3 C13 -90.19(16) . .
O23 Zn1 O5 C3 -87.6(2) . .
O23 Zn1 N2 C26 -82.8(3) . .
O23 Zn1 N2 C29 101.8(3) . .
O24 Zn2 O4 Zn4 120.25(10) . .
O24 Zn2 O4 C15 -92.57(17) . .
O24 Zn2 O6 C15 85.39(17) . .
