#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:52:09 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268701 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707716.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_7707716
loop_
_publ_author_name
'Zou, Jia Yun'
'Ji, Jie'
'Fan, Mei Hong'
'Li, Jia Yu'
'Wang, Hai Yu'
'Li, Guo-Dong'
_publ_section_title
;
 A novel multichromic Zn(II) cationic coordination polymer based on a new
 flexible viologen ligand exhibiting aniline detection in the solid state.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10237
_journal_page_last               10242
_journal_paper_doi               10.1039/d1dt01685g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C30 H6 O24 Zn4, 5(H2 O), 2(C26 H20 N4)'
_chemical_formula_sum            'C82 H56 N8 O29 Zn4'
_chemical_formula_weight         1878.82
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-01-11 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                114.048(2)
_cell_angle_beta                 100.299(2)
_cell_angle_gamma                101.237(2)
_cell_formula_units_Z            2
_cell_length_a                   15.5845(8)
_cell_length_b                   16.7477(9)
_cell_length_c                   16.9751(9)
_cell_measurement_reflns_used    9167
_cell_measurement_temperature    297
_cell_measurement_theta_max      50.545
_cell_measurement_theta_min      2.977
_cell_volume                     3800.0(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            57367
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        50.601
_diffrn_reflns_theta_max         50.601
_diffrn_reflns_theta_min         2.977
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         8001
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0616
_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)+(0.1005P)²+7.6432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5638
_reflns_number_total             8001
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01685g2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7707716--7707718.cif.'
_cod_database_code               7707716
_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.
;
_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,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Riding coordinates:
 O25(H25A,H25B), O26(H26A,H26B), O27(H27A,H27B), O28(H28A,H28B), O29(H29A,H29B)
3.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C49(H49A,H49B), C64(H64A,H64B), C75(H75A,H75B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C15(H15), C25(H25), C26(H26), C33(H33), C34(H34),
 C35(H35), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C46(H46),
  C47(H47), C48(H48), C51(H51), C52(H52), C53(H53), C54(H54), C59(H59),
 C60(H60), C61(H61), C62(H62), C65(H65), C66(H66), C67(H67), C68(H68), C71(H71),
  C72(H72), C73(H73), C74(H74), C77(H77), C78(H78), C79(H79), C80(H80)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.40934(5) 0.37079(6) 0.73130(6) 0.0186(3) Uani 1 1 d . . . . .
Zn2 Zn 0.92795(5) 0.37762(6) 0.74233(6) 0.0173(3) Uani 1 1 d . . . . .
Zn3 Zn 0.57904(5) 0.26643(6) 0.63389(6) 0.0184(3) Uani 1 1 d . . . . .
Zn4 Zn 0.90820(5) -0.26712(6) 0.36637(6) 0.0184(3) Uani 1 1 d . . . . .
O1 O 0.4972(4) 0.5504(4) 0.7322(4) 0.0414(15) Uani 1 1 d . . . . .
O2 O 0.4103(3) 0.4068(4) 0.6363(3) 0.0298(13) Uani 1 1 d . . . . .
O3 O 0.5350(3) 0.4227(3) 0.8115(3) 0.0344(14) Uani 1 1 d . . . . .
O4 O 0.6221(3) 0.3328(4) 0.7660(3) 0.0335(14) Uani 1 1 d . . . . .
O5 O 0.4941(5) 0.2656(4) 0.4588(4) 0.0617(19) Uani 1 1 d . . . . .
O6 O 0.5736(3) 0.3632(3) 0.6010(4) 0.0316(13) Uani 1 1 d . . . . .
O7 O 0.6570(3) 0.1984(3) 0.5777(3) 0.0314(13) Uani 1 1 d . . . . .
O8 O 0.6770(4) 0.1499(4) 0.6815(4) 0.0423(15) Uani 1 1 d . . . . .
O9 O 0.5407(3) -0.1772(3) 0.4044(3) 0.0358(14) Uani 1 1 d . . . . .
O10 O 0.6382(3) -0.2362(3) 0.3335(4) 0.0359(14) Uani 1 1 d . . . . .
O11 O 0.8586(4) -0.1369(4) 0.3398(4) 0.0520(17) Uani 1 1 d . . . . .
O12 O 0.8318(3) -0.1990(4) 0.4289(4) 0.0357(14) Uani 1 1 d . . . . .
O13 O 1.0167(6) 0.2721(5) 0.4591(5) 0.095(3) Uani 1 1 d . . . . .
O14 O 1.0866(3) 0.3666(3) 0.6023(4) 0.0306(13) Uani 1 1 d . . . . .
O15 O 0.9669(3) 0.1904(3) 0.6012(3) 0.0361(14) Uani 1 1 d . . . . .
O16 O 0.8666(3) 0.2455(3) 0.6697(4) 0.0326(13) Uani 1 1 d . . . . .
O17 O 0.9294(3) 0.4159(4) 0.6506(3) 0.0316(13) Uani 1 1 d . . . . .
O18 O 1.0336(4) 0.5521(4) 0.7391(4) 0.0618(19) Uani 1 1 d . . . . .
O19 O 0.8713(3) 0.4096(3) 0.8388(3) 0.0302(13) Uani 1 1 d . . . . .
O20 O 0.7803(4) 0.4694(4) 0.7784(4) 0.0446(16) Uani 1 1 d . . . . .
O21 O 0.6683(4) 0.5526(4) 1.2026(4) 0.0446(15) Uani 1 1 d . . . . .
O22 O 0.6385(4) 0.6471(4) 1.1513(4) 0.0572(18) Uani 1 1 d . . . . .
O23 O 0.8534(3) 0.6594(3) 1.2349(3) 0.0324(14) Uani 1 1 d . . . . .
O24 O 0.9529(3) 0.5954(3) 1.1743(3) 0.0330(14) Uani 1 1 d . . . . .
C1 C 0.7718(4) 0.4741(5) 0.9185(5) 0.0201(18) Uani 1 1 d . . . . .
C2 C 0.4651(5) 0.4838(6) 0.6567(6) 0.027(2) Uani 1 1 d . . . . .
C3 C 1.0201(4) 0.4320(5) 0.4339(5) 0.028(2) Uani 1 1 d . . . . .
H3 H 1.033192 0.385785 0.388650 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4877(4) 0.4926(5) 0.5764(5) 0.0211(19) Uani 1 1 d . . . . .
C5 C 0.5081(4) 0.4229(5) 0.5095(5) 0.0225(19) Uani 1 1 d . . . . .
C6 C 0.5189(4) 0.4306(5) 0.4343(5) 0.0266(19) Uani 1 1 d . . . . .
H6 H 0.531040 0.383184 0.389267 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5242(5) 0.3429(6) 0.5221(6) 0.031(2) Uani 1 1 d . . . . .
C8 C 0.6855(4) 0.1506(5) 0.6122(6) 0.0232(19) Uani 1 1 d . . . . .
C9 C 0.7249(4) 0.0801(5) 0.5544(5) 0.0214(18) Uani 1 1 d . . . . .
C10 C 0.6635(5) -0.0077(5) 0.4968(5) 0.0235(19) Uani 1 1 d . . . . .
H10 H 0.601951 -0.016598 0.493752 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6898(4) -0.0820(5) 0.4443(4) 0.0180(18) Uani 1 1 d . . . . .
C12 C 0.6161(5) -0.1729(5) 0.3888(5) 0.0228(19) Uani 1 1 d . . . . .
C13 C 0.8252(5) -0.1415(5) 0.3977(6) 0.026(2) Uani 1 1 d . . . . .
C14 C 0.7826(4) -0.0685(5) 0.4477(5) 0.0198(18) Uani 1 1 d . . . . .
C15 C 0.8439(4) 0.0192(5) 0.5012(5) 0.0248(19) Uani 1 1 d . . . . .
H15 H 0.904755 0.028809 0.501273 0.030 Uiso 1 1 calc R U . . .
C16 C 0.8171(4) 0.0928(5) 0.5544(5) 0.0204(18) Uani 1 1 d . . . . .
C17 C 0.8892(5) 0.1829(5) 0.6121(5) 0.0230(19) Uani 1 1 d . . . . .
C18 C 1.0424(6) 0.3484(6) 0.5244(7) 0.037(2) Uani 1 1 d . . . . .
C19 C 1.0184(5) 0.4264(5) 0.5123(5) 0.0234(19) Uani 1 1 d . . . . .
C20 C 0.9973(4) 0.4951(5) 0.5801(5) 0.0238(19) Uani 1 1 d . . . . .
C21 C 0.9877(5) 0.4886(6) 0.6654(6) 0.030(2) Uani 1 1 d . . . . .
C22 C 0.8083(5) 0.4491(5) 0.8368(6) 0.026(2) Uani 1 1 d . . . . .
C23 C 0.6058(5) 0.4009(5) 0.8217(5) 0.0201(18) Uani 1 1 d . . . . .
C24 C 0.6782(4) 0.4602(5) 0.9100(5) 0.0196(18) Uani 1 1 d . . . . .
C25 C 0.6513(4) 0.4972(4) 0.9870(5) 0.0158(17) Uani 1 1 d . U . . .
H25 H 0.589333 0.488831 0.981233 0.019 Uiso 1 1 calc R U . . .
C26 C 0.8336(4) 0.5190(4) 1.0031(5) 0.0184(18) Uani 1 1 d . . . . .
H26 H 0.895231 0.524984 1.008629 0.022 Uiso 1 1 calc R U . . .
C27 C 0.8055(4) 0.5559(5) 1.0813(4) 0.0171(18) Uani 1 1 d . . . . .
C28 C 0.8766(5) 0.6074(5) 1.1713(5) 0.0179(18) Uani 1 1 d . . . . .
C29 C 0.7120(4) 0.5460(5) 1.0719(5) 0.0204(18) Uani 1 1 d . . . . .
C30 C 0.6727(5) 0.5862(6) 1.1486(5) 0.031(2) Uani 1 1 d . . . . .
O25 O 0.6863(4) 0.6035(4) 0.8089(4) 0.0533(16) Uani 1 1 d . . . . .
H25A H 0.628701 0.584378 0.779107 0.080 Uiso 1 1 d R U . . .
H25B H 0.705031 0.557809 0.805707 0.080 Uiso 1 1 d R U . . .
O26 O 0.7617(4) 0.4470(4) 1.2574(4) 0.0638(18) Uani 1 1 d . . . . .
H26A H 0.736375 0.484963 1.246951 0.096 Uiso 1 1 d R U . . .
H26B H 0.814785 0.481433 1.295911 0.096 Uiso 1 1 d R U . . .
O27 O 0.9970(7) 0.7182(7) 0.8185(6) 0.156(4) Uani 1 1 d . . . . .
H27A H 1.022656 0.679074 0.817698 0.234 Uiso 1 1 d R U . . .
H27B H 0.951226 0.716714 0.836068 0.234 Uiso 1 1 d R U . . .
O28 O 0.9751(7) 0.8083(6) 0.7156(6) 0.152(4) Uani 1 1 d . . . . .
H28A H 1.003278 0.802812 0.674687 0.228 Uiso 1 1 d R U . . .
H28B H 0.986428 0.768512 0.733417 0.228 Uiso 1 1 d R U . . .
O29 O 0.8599(5) 0.7264(5) 0.9083(5) 0.110(3) Uani 1 1 d . . . . .
H29A H 0.804793 0.689269 0.879149 0.164 Uiso 1 1 d R U . . .
H29B H 0.860153 0.775509 0.901569 0.164 Uiso 1 1 d R U . . .
N1 N 0.1033(7) 1.0915(7) 1.0858(7) 0.101(4) Uani 1 1 d . . . . .
N2 N 0.1257(4) 0.7112(5) 1.0416(5) 0.0409(18) Uani 1 1 d . . . . .
N3 N 0.5715(5) 0.7215(5) 1.0175(6) 0.048(2) Uani 1 1 d . . . . .
N4 N 0.7716(6) 1.0857(7) 1.0010(7) 0.083(3) Uani 1 1 d . . . . .
C31 C 0.7720(6) 1.0394(7) 1.0347(7) 0.056(3) Uani 1 1 d . . . . .
C32 C 0.7732(6) 0.9797(6) 1.0784(6) 0.044(2) Uani 1 1 d . . . . .
C33 C 0.8211(6) 1.0171(7) 1.1689(7) 0.061(3) Uani 1 1 d . . . . .
H33 H 0.852826 1.079118 1.202219 0.073 Uiso 1 1 calc R U . . .
C34 C 0.7248(6) 0.8881(7) 1.0306(6) 0.048(2) Uani 1 1 d . . . . .
H34 H 0.692218 0.864932 0.970474 0.057 Uiso 1 1 calc R U . . .
C35 C 0.8198(6) 0.9587(8) 1.2073(7) 0.065(3) Uani 1 1 d . . . . .
H35 H 0.851459 0.981561 1.267609 0.078 Uiso 1 1 calc R U . . .
C36 C 0.7230(6) 0.8311(7) 1.0679(6) 0.046(2) Uani 1 1 d . . . . .
C37 C 0.7722(7) 0.8668(8) 1.1575(8) 0.064(3) Uani 1 1 d . . . . .
H37 H 0.773203 0.828366 1.184356 0.077 Uiso 1 1 calc R U . . .
C38 C 0.6680(6) 0.7325(6) 1.0175(7) 0.058(3) Uani 1 1 d . . . . .
H38A H 0.671319 0.707693 0.955961 0.070 Uiso 1 1 calc R U . . .
H38B H 0.693274 0.698453 1.045265 0.070 Uiso 1 1 calc R U . . .
C39 C 0.5537(6) 0.7565(6) 1.0988(6) 0.048(2) Uani 1 1 d . . . . .
H39 H 0.601448 0.783591 1.151736 0.058 Uiso 1 1 calc R U . . .
C40 C 0.4666(6) 0.7520(5) 1.1026(6) 0.039(2) Uani 1 1 d . . . . .
H40 H 0.455440 0.776388 1.158428 0.047 Uiso 1 1 calc R U . . .
C41 C 0.5021(7) 0.6801(6) 0.9424(6) 0.053(3) Uani 1 1 d . . . . .
H41 H 0.514145 0.653601 0.887211 0.063 Uiso 1 1 calc R U . . .
C42 C 0.4141(7) 0.6750(5) 0.9434(6) 0.047(2) Uani 1 1 d . . . . .
H42 H 0.367249 0.647081 0.889688 0.057 Uiso 1 1 calc R U . . .
C43 C 0.3949(6) 0.7121(5) 1.0256(6) 0.037(2) Uani 1 1 d . . . . .
C44 C 0.3004(6) 0.7118(5) 1.0295(6) 0.035(2) Uani 1 1 d . . . . .
C45 C 0.2821(5) 0.7484(5) 1.1117(6) 0.035(2) Uani 1 1 d . . . . .
H45 H 0.329848 0.774268 1.164581 0.042 Uiso 1 1 calc R U . . .
C46 C 0.1958(6) 0.7473(5) 1.1167(6) 0.042(2) Uani 1 1 d . . . . .
H46 H 0.185260 0.771845 1.172708 0.051 Uiso 1 1 calc R U . . .
C47 C 0.2254(7) 0.6725(6) 0.9527(6) 0.050(3) Uani 1 1 d . . . . .
H47 H 0.233920 0.645451 0.895890 0.061 Uiso 1 1 calc R U . . .
C48 C 0.1401(7) 0.6736(6) 0.9602(7) 0.057(3) Uani 1 1 d . . . . .
H48 H 0.091117 0.648002 0.908417 0.069 Uiso 1 1 calc R U . . .
C49 C 0.0316(5) 0.7137(6) 1.0483(6) 0.053(3) Uani 1 1 d . . . . .
H49A H -0.009314 0.691917 0.988692 0.063 Uiso 1 1 calc R U . . .
H49B H 0.008993 0.673747 1.073081 0.063 Uiso 1 1 calc R U . . .
C50 C 0.0338(5) 0.8088(6) 1.1070(7) 0.040(2) Uani 1 1 d . . . . .
C51 C 0.0526(5) 0.8763(7) 1.0800(6) 0.051(3) Uani 1 1 d . . . . .
H51 H 0.061162 0.861660 1.023513 0.061 Uiso 1 1 calc R U . . .
C52 C 0.0175(6) 0.8327(8) 1.1899(8) 0.058(3) Uani 1 1 d . . . . .
H52 H 0.002308 0.787326 1.207597 0.069 Uiso 1 1 calc R U . . .
C53 C 0.0230(7) 0.9200(10) 1.2463(8) 0.073(3) Uani 1 1 d . . . . .
H53 H 0.012970 0.934245 1.302191 0.087 Uiso 1 1 calc R U . . .
C54 C 0.0435(6) 0.9874(8) 1.2199(8) 0.064(3) Uani 1 1 d . . . . .
H54 H 0.047031 1.047425 1.257671 0.077 Uiso 1 1 calc R U . . .
C55 C 0.0588(6) 0.9652(7) 1.1368(8) 0.053(3) Uani 1 1 d . . . . .
C56 C 0.0815(7) 1.0361(8) 1.1070(8) 0.068(3) Uani 1 1 d . . . . .
N5 N 0.5630(6) 0.8062(6) 0.8362(5) 0.067(3) Uani 1 1 d . . . . .
N6 N 0.2438(4) 0.5718(5) 0.4939(5) 0.0321(17) Uani 1 1 d . . . . .
N7 N 0.2875(4) 0.1280(5) 0.3248(5) 0.0424(19) Uani 1 1 d . . . . .
N8 N 0.5095(7) -0.0847(7) 0.0277(7) 0.090(3) Uani 1 1 d . . . . .
C57 C 0.4867(7) 0.7973(6) 0.8084(6) 0.044(2) Uani 1 1 d . . . . .
C58 C 0.3928(5) 0.7806(5) 0.7676(6) 0.035(2) Uani 1 1 d . . . . .
C59 C 0.3298(6) 0.7954(6) 0.8167(6) 0.051(3) Uani 1 1 d . . . . .
H59 H 0.349444 0.820357 0.879176 0.062 Uiso 1 1 calc R U . . .
C60 C 0.3635(5) 0.7445(5) 0.6748(6) 0.037(2) Uani 1 1 d . . . . .
H60 H 0.406025 0.737158 0.642332 0.044 Uiso 1 1 calc R U . . .
C61 C 0.2391(6) 0.7734(6) 0.7736(7) 0.053(3) Uani 1 1 d . . . . .
H61 H 0.197221 0.784003 0.806569 0.064 Uiso 1 1 calc R U . . .
C62 C 0.2103(6) 0.7354(6) 0.6809(7) 0.051(3) Uani 1 1 d . . . . .
H62 H 0.148652 0.720376 0.651883 0.061 Uiso 1 1 calc R U . . .
C63 C 0.2716(5) 0.7189(6) 0.6295(6) 0.041(2) Uani 1 1 d . . . . .
C64 C 0.2410(5) 0.6681(6) 0.5284(5) 0.042(2) Uani 1 1 d . . . . .
H64A H 0.179059 0.668213 0.506696 0.050 Uiso 1 1 calc R U . . .
H64B H 0.279997 0.699613 0.504936 0.050 Uiso 1 1 calc R U . . .
C65 C 0.2458(5) 0.5275(6) 0.5452(6) 0.038(2) Uani 1 1 d . . . . .
H65 H 0.243061 0.557286 0.603940 0.046 Uiso 1 1 calc R U . . .
C66 C 0.2450(5) 0.5272(6) 0.4081(6) 0.036(2) Uani 1 1 d . . . . .
H66 H 0.242570 0.556824 0.372193 0.043 Uiso 1 1 calc R U . . .
C67 C 0.2518(5) 0.4409(6) 0.5130(6) 0.036(2) Uani 1 1 d . . . . .
H67 H 0.253565 0.412319 0.549880 0.043 Uiso 1 1 calc R U . . .
C68 C 0.2496(5) 0.4393(6) 0.3726(6) 0.037(2) Uani 1 1 d . . . . .
H68 H 0.248645 0.409745 0.312515 0.044 Uiso 1 1 calc R U . . .
C69 C 0.2555(4) 0.3939(6) 0.4239(5) 0.027(2) Uani 1 1 d . . . . .
C70 C 0.2655(5) 0.3008(6) 0.3904(5) 0.034(2) Uani 1 1 d . . . . .
C71 C 0.2993(5) 0.2667(6) 0.3168(6) 0.040(2) Uani 1 1 d . . . . .
H71 H 0.315286 0.302103 0.288375 0.048 Uiso 1 1 calc R U . . .
C72 C 0.2436(6) 0.2438(6) 0.4291(6) 0.046(2) Uani 1 1 d . . . . .
H72 H 0.221890 0.264257 0.479109 0.055 Uiso 1 1 calc R U . . .
C73 C 0.3085(6) 0.1820(7) 0.2871(6) 0.047(2) Uani 1 1 d . . . . .
H73 H 0.330700 0.160048 0.237569 0.056 Uiso 1 1 calc R U . . .
C74 C 0.2534(6) 0.1596(7) 0.3953(7) 0.049(2) Uani 1 1 d . . . . .
H74 H 0.236245 0.122012 0.421263 0.058 Uiso 1 1 calc R U . . .
C75 C 0.2964(6) 0.0319(6) 0.2882(6) 0.053(3) Uani 1 1 d . . . . .
H75A H 0.282949 0.006188 0.328108 0.064 Uiso 1 1 calc R U . . .
H75B H 0.251981 -0.006289 0.229591 0.064 Uiso 1 1 calc R U . . .
C76 C 0.3900(6) 0.0307(5) 0.2796(6) 0.037(2) Uani 1 1 d . . . . .
C77 C 0.4647(7) 0.0643(6) 0.3532(6) 0.050(3) Uani 1 1 d . . . . .
H77 H 0.456683 0.089529 0.410369 0.059 Uiso 1 1 calc R U . . .
C78 C 0.5515(7) 0.0622(6) 0.3462(7) 0.053(3) Uani 1 1 d . . . . .
H78 H 0.600922 0.086959 0.397423 0.064 Uiso 1 1 calc R U . . .
C79 C 0.5628(7) 0.0230(6) 0.2622(7) 0.055(3) Uani 1 1 d . . . . .
H79 H 0.620257 0.019647 0.256104 0.066 Uiso 1 1 calc R U . . .
C80 C 0.4035(6) -0.0079(5) 0.1951(6) 0.046(2) Uani 1 1 d . . . . .
H80 H 0.354351 -0.031583 0.143721 0.056 Uiso 1 1 calc R U . . .
C81 C 0.4898(7) -0.0115(6) 0.1864(7) 0.047(2) Uani 1 1 d . . . . .
C82 C 0.5021(7) -0.0518(7) 0.0965(8) 0.062(3) Uani 1 1 d . . . . .
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
O2 Zn1 O3 106.4(2) . . ?
O2 Zn1 O10 104.0(2) . 2_656 ?
O2 Zn1 O21 100.1(2) . 2_667 ?
O2 Zn1 O22 157.6(2) . 2_667 ?
O2 Zn1 C30 129.6(3) . 2_667 ?
O3 Zn1 O10 116.3(2) . 2_656 ?
O3 Zn1 O21 107.4(2) . 2_667 ?
O3 Zn1 O22 87.8(2) . 2_667 ?
O3 Zn1 C30 97.9(2) . 2_667 ?
O10 Zn1 O21 120.3(2) 2_656 2_667 ?
O10 Zn1 O22 84.1(2) 2_656 2_667 ?
O10 Zn1 C30 103.5(3) 2_656 2_667 ?
O21 Zn1 O22 58.5(2) 2_667 2_667 ?
O21 Zn1 C30 29.7(2) 2_667 2_667 ?
O22 Zn1 C30 28.8(2) 2_667 2_667 ?
O16 Zn2 O24 112.5(2) . 2_767 ?
O17 Zn2 O16 101.3(2) . . ?
O17 Zn2 O19 131.7(2) . . ?
O17 Zn2 O24 116.5(2) . 2_767 ?
O19 Zn2 O16 102.3(2) . . ?
O19 Zn2 O24 91.9(2) . 2_767 ?
O6 Zn3 O4 102.6(2) . . ?
O6 Zn3 O7 111.0(2) . . ?
O6 Zn3 O9 112.5(2) . 2_656 ?
O7 Zn3 O4 115.0(2) . . ?
O7 Zn3 O9 106.3(2) . 2_656 ?
O9 Zn3 O4 109.6(2) 2_656 . ?
O12 Zn4 O23 114.3(2) . 1_544 ?
O14 Zn4 O12 109.3(2) 2_756 . ?
O14 Zn4 O23 98.9(2) 2_756 1_544 ?
O15 Zn4 O12 112.5(2) 2_756 . ?
O15 Zn4 O14 108.0(2) 2_756 2_756 ?
O15 Zn4 O23 112.7(2) 2_756 1_544 ?
C2 O2 Zn1 117.5(5) . . ?
C23 O3 Zn1 139.5(5) . . ?
C23 O4 Zn3 131.7(4) . . ?
C7 O6 Zn3 119.1(5) . . ?
C8 O7 Zn3 116.3(5) . . ?
C12 O9 Zn3 139.5(5) . 2_656 ?
C12 O10 Zn1 135.9(5) . 2_656 ?
C13 O12 Zn4 104.8(5) . . ?
C18 O14 Zn4 119.7(5) . 2_756 ?
C17 O15 Zn4 148.6(5) . 2_756 ?
C17 O16 Zn2 131.3(5) . . ?
C21 O17 Zn2 121.0(5) . . ?
C22 O19 Zn2 119.5(5) . . ?
C30 O21 Zn1 95.8(5) . 2_667 ?
C30 O22 Zn1 83.6(5) . 2_667 ?
C28 O23 Zn4 135.8(4) . 1_566 ?
C28 O24 Zn2 143.0(5) . 2_767 ?
C24 C1 C22 121.9(6) . . ?
C26 C1 C22 118.5(6) . . ?
C26 C1 C24 119.4(6) . . ?
O1 C2 O2 126.8(7) . . ?
O1 C2 C4 119.0(7) . . ?
O2 C2 C4 114.1(7) . . ?
C19 C3 H3 118.8 . . ?
C19 C3 C20 122.3(7) . 2_766 ?
C20 C3 H3 118.8 2_766 . ?
C5 C4 C2 122.1(7) . . ?
C6 C4 C2 119.0(7) 2_666 . ?
C6 C4 C5 118.7(7) 2_666 . ?
C4 C5 C7 120.4(7) . . ?
C6 C5 C4 119.6(7) . . ?
C6 C5 C7 119.8(7) . . ?
C4 C6 H6 119.2 2_666 . ?
C5 C6 C4 121.6(7) . 2_666 ?
C5 C6 H6 119.2 . . ?
O5 C7 O6 124.8(8) . . ?
O5 C7 C5 120.0(8) . . ?
O6 C7 C5 115.1(7) . . ?
O7 C8 C9 115.2(7) . . ?
O8 C8 O7 127.1(7) . . ?
O8 C8 C9 117.3(7) . . ?
C10 C9 C8 116.3(6) . . ?
C10 C9 C16 117.0(6) . . ?
C16 C9 C8 126.6(6) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 C9 123.6(6) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 C12 117.3(6) . . ?
C10 C11 C14 118.4(6) . . ?
C14 C11 C12 124.3(6) . . ?
O9 C12 O10 127.1(7) . . ?
O9 C12 C11 116.4(7) . . ?
O10 C12 C11 116.5(7) . . ?
O11 C13 O12 124.3(7) . . ?
O11 C13 C14 120.2(8) . . ?
O12 C13 C14 115.0(7) . . ?
C11 C14 C13 126.3(6) . . ?
C15 C14 C11 118.8(6) . . ?
C15 C14 C13 114.9(6) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.2(6) . . ?
C16 C15 H15 118.9 . . ?
C9 C16 C17 122.4(7) . . ?
C15 C16 C9 119.8(6) . . ?
C15 C16 C17 117.7(6) . . ?
O15 C17 O16 125.1(7) . . ?
O15 C17 C16 117.9(7) . . ?
O16 C17 C16 117.0(7) . . ?
O13 C18 O14 124.7(8) . . ?
O13 C18 C19 118.6(8) . . ?
O14 C18 C19 116.6(8) . . ?
C3 C19 C18 119.3(8) . . ?
C3 C19 C20 119.1(7) . . ?
C20 C19 C18 121.6(7) . . ?
C3 C20 C21 120.1(7) 2_766 . ?
C19 C20 C3 118.6(7) . 2_766 ?
C19 C20 C21 121.2(7) . . ?
O17 C21 C20 113.9(7) . . ?
O18 C21 O17 127.0(8) . . ?
O18 C21 C20 119.1(7) . . ?
O19 C22 C1 114.4(7) . . ?
O20 C22 O19 125.5(7) . . ?
O20 C22 C1 120.1(7) . . ?
O3 C23 O4 126.2(6) . . ?
O3 C23 C24 116.7(7) . . ?
O4 C23 C24 117.2(6) . . ?
C1 C24 C23 122.7(7) . . ?
C25 C24 C1 118.6(6) . . ?
C25 C24 C23 118.5(6) . . ?
C24 C25 H25 118.5 . . ?
C29 C25 C24 123.0(6) . . ?
C29 C25 H25 118.5 . . ?
C1 C26 H26 119.2 . . ?
C1 C26 C27 121.5(6) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C28 118.9(6) . . ?
C29 C27 C26 118.6(6) . . ?
C29 C27 C28 122.5(6) . . ?
O23 C28 C27 116.6(6) . . ?
O24 C28 O23 126.6(6) . . ?
O24 C28 C27 116.8(7) . . ?
C25 C29 C27 118.8(6) . . ?
C25 C29 C30 116.7(6) . . ?
C27 C29 C30 124.5(6) . . ?
O21 C30 Zn1 54.4(4) . 2_667 ?
O21 C30 C29 120.5(8) . . ?
O22 C30 Zn1 67.6(4) . 2_667 ?
O22 C30 O21 122.0(8) . . ?
O22 C30 C29 117.2(8) . . ?
C29 C30 Zn1 171.2(6) . 2_667 ?
H25A O25 H25B 109.8 . . ?
H26A O26 H26B 104.5 . . ?
H27A O27 H27B 116.8 . . ?
H28A O28 H28B 104.5 . . ?
H29A O29 H29B 105.3 . . ?
C46 N2 C48 119.9(8) . . ?
C46 N2 C49 120.1(8) . . ?
C48 N2 C49 120.0(8) . . ?
C39 N3 C38 117.9(8) . . ?
C41 N3 C38 123.1(8) . . ?
C41 N3 C39 119.1(8) . . ?
N4 C31 C32 179.7(10) . . ?
C33 C32 C31 119.4(9) . . ?
C34 C32 C31 120.0(8) . . ?
C34 C32 C33 120.5(9) . . ?
C32 C33 H33 121.3 . . ?
C35 C33 C32 117.5(9) . . ?
C35 C33 H33 121.3 . . ?
C32 C34 H34 118.9 . . ?
C36 C34 C32 122.2(9) . . ?
C36 C34 H34 118.9 . . ?
C33 C35 H35 119.6 . . ?
C33 C35 C37 120.9(9) . . ?
C37 C35 H35 119.6 . . ?
C34 C36 C37 118.0(9) . . ?
C34 C36 C38 122.5(9) . . ?
C37 C36 C38 119.5(10) . . ?
C35 C37 C36 120.9(9) . . ?
C35 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
N3 C38 C36 110.8(7) . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
N3 C39 H39 119.8 . . ?
C40 C39 N3 120.4(8) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C43 121.0(8) . . ?
C43 C40 H40 119.5 . . ?
N3 C41 H41 118.9 . . ?
N3 C41 C42 122.3(9) . . ?
C42 C41 H41 118.9 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.4(8) . . ?
C43 C42 H42 120.3 . . ?
C40 C43 C42 117.8(8) . . ?
C40 C43 C44 121.1(8) . . ?
C42 C43 C44 121.0(8) . . ?
C45 C44 C43 120.4(8) . . ?
C45 C44 C47 116.5(8) . . ?
C47 C44 C43 123.1(8) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.3(8) . . ?
C46 C45 H45 119.4 . . ?
N2 C46 C45 120.8(8) . . ?
N2 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C44 C47 H47 119.7 . . ?
C48 C47 C44 120.6(9) . . ?
C48 C47 H47 119.7 . . ?
N2 C48 C47 120.9(8) . . ?
N2 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
N2 C49 H49A 109.7 . . ?
N2 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 N2 109.9(7) . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
C51 C50 C49 120.6(9) . . ?
C52 C50 C49 121.3(9) . . ?
C52 C50 C51 118.1(9) . . ?
C50 C51 H51 119.9 . . ?
C55 C51 C50 120.1(9) . . ?
C55 C51 H51 119.9 . . ?
C50 C52 H52 118.9 . . ?
C53 C52 C50 122.3(10) . . ?
C53 C52 H52 118.9 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(11) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.6(10) . . ?
C55 C54 H54 120.2 . . ?
C51 C55 C54 120.5(9) . . ?
C51 C55 C56 118.8(10) . . ?
C54 C55 C56 120.7(11) . . ?
N1 C56 C55 176.8(12) . . ?
C65 N6 C64 122.9(7) . . ?
C66 N6 C64 118.3(7) . . ?
C66 N6 C65 118.8(7) . . ?
C73 N7 C74 117.8(8) . . ?
C73 N7 C75 122.2(8) . . ?
C74 N7 C75 119.9(8) . . ?
N5 C57 C58 175.5(10) . . ?
C59 C58 C57 122.6(8) . . ?
C60 C58 C57 117.6(7) . . ?
C60 C58 C59 119.7(7) . . ?
C58 C59 H59 119.8 . . ?
C61 C59 C58 120.4(8) . . ?
C61 C59 H59 119.8 . . ?
C58 C60 H60 119.5 . . ?
C58 C60 C63 120.9(8) . . ?
C63 C60 H60 119.5 . . ?
C59 C61 H61 120.3 . . ?
C59 C61 C62 119.5(9) . . ?
C62 C61 H61 120.3 . . ?
C61 C62 H62 119.2 . . ?
C61 C62 C63 121.6(8) . . ?
C63 C62 H62 119.2 . . ?
C60 C63 C62 117.9(8) . . ?
C60 C63 C64 119.3(8) . . ?
C62 C63 C64 122.6(7) . . ?
N6 C64 C63 112.3(7) . . ?
N6 C64 H64A 109.1 . . ?
N6 C64 H64B 109.1 . . ?
C63 C64 H64A 109.1 . . ?
C63 C64 H64B 109.1 . . ?
H64A C64 H64B 107.9 . . ?
N6 C65 H65 119.2 . . ?
N6 C65 C67 121.7(8) . . ?
C67 C65 H65 119.2 . . ?
N6 C66 H66 119.3 . . ?
N6 C66 C68 121.4(8) . . ?
C68 C66 H66 119.3 . . ?
C65 C67 H67 119.9 . . ?
C65 C67 C69 120.3(8) . . ?
C69 C67 H67 119.9 . . ?
C66 C68 H68 119.4 . . ?
C66 C68 C69 121.2(8) . . ?
C69 C68 H68 119.4 . . ?
C67 C69 C70 120.0(8) . . ?
C68 C69 C67 116.6(8) . . ?
C68 C69 C70 123.5(8) . . ?
C71 C70 C69 119.8(8) . . ?
C72 C70 C69 123.5(8) . . ?
C72 C70 C71 116.7(8) . . ?
C70 C71 H71 120.3 . . ?
C73 C71 C70 119.3(8) . . ?
C73 C71 H71 120.3 . . ?
C70 C72 H72 119.5 . . ?
C74 C72 C70 120.9(9) . . ?
C74 C72 H72 119.5 . . ?
N7 C73 C71 123.5(8) . . ?
N7 C73 H73 118.2 . . ?
C71 C73 H73 118.2 . . ?
N7 C74 H74 119.1 . . ?
C72 C74 N7 121.7(8) . . ?
C72 C74 H74 119.1 . . ?
N7 C75 H75A 109.2 . . ?
N7 C75 H75B 109.2 . . ?
H75A C75 H75B 107.9 . . ?
C76 C75 N7 111.9(7) . . ?
C76 C75 H75A 109.2 . . ?
C76 C75 H75B 109.2 . . ?
C77 C76 C75 122.3(9) . . ?
C77 C76 C80 117.4(8) . . ?
C80 C76 C75 120.2(8) . . ?
C76 C77 H77 118.5 . . ?
C76 C77 C78 122.9(9) . . ?
C78 C77 H77 118.5 . . ?
C77 C78 H78 120.8 . . ?
C79 C78 C77 118.5(9) . . ?
C79 C78 H78 120.8 . . ?
C78 C79 H79 119.7 . . ?
C78 C79 C81 120.6(9) . . ?
C81 C79 H79 119.7 . . ?
C76 C80 H80 119.7 . . ?
C81 C80 C76 120.6(8) . . ?
C81 C80 H80 119.7 . . ?
C79 C81 C80 120.0(9) . . ?
C79 C81 C82 120.6(9) . . ?
C80 C81 C82 119.4(9) . . ?
N8 C82 C81 177.9(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
Zn1 O2 1.939(5) . ?
Zn1 O3 1.965(5) . ?
Zn1 O10 1.968(5) 2_656 ?
Zn1 O21 2.070(5) 2_667 ?
Zn1 O22 2.355(6) 2_667 ?
Zn1 C30 2.531(8) 2_667 ?
Zn2 O16 1.964(5) . ?
Zn2 O17 1.912(5) . ?
Zn2 O19 1.933(5) . ?
Zn2 O24 1.966(5) 2_767 ?
Zn3 O4 1.963(5) . ?
Zn3 O6 1.928(5) . ?
Zn3 O7 1.937(5) . ?
Zn3 O9 1.956(5) 2_656 ?
Zn4 O12 1.960(5) . ?
Zn4 O14 1.956(5) 2_756 ?
Zn4 O15 1.951(5) 2_756 ?
Zn4 O23 1.973(5) 1_544 ?
O1 C2 1.236(9) . ?
O2 C2 1.270(9) . ?
O3 C23 1.234(8) . ?
O4 C23 1.256(8) . ?
O5 C7 1.225(9) . ?
O6 C7 1.288(9) . ?
O7 C8 1.269(9) . ?
O8 C8 1.212(9) . ?
O9 C12 1.246(8) . ?
O10 C12 1.253(8) . ?
O11 C13 1.214(9) . ?
O12 C13 1.285(9) . ?
O13 C18 1.229(10) . ?
O14 C18 1.256(9) . ?
O15 C17 1.248(8) . ?
O16 C17 1.270(8) . ?
O17 C21 1.269(9) . ?
O18 C21 1.228(9) . ?
O19 C22 1.289(8) . ?
O20 C22 1.211(9) . ?
O21 C30 1.261(9) . ?
O22 C30 1.228(9) . ?
O23 C28 1.245(8) . ?
O24 C28 1.240(8) . ?
C1 C22 1.524(10) . ?
C1 C24 1.403(9) . ?
C1 C26 1.378(9) . ?
C2 C4 1.522(10) . ?
C3 H3 0.9300 . ?
C3 C19 1.376(10) . ?
C3 C20 1.401(10) 2_766 ?
C4 C5 1.395(10) . ?
C4 C6 1.391(10) 2_666 ?
C5 C6 1.370(10) . ?
C5 C7 1.501(10) . ?
C6 H6 0.9300 . ?
C8 C9 1.512(10) . ?
C9 C10 1.407(9) . ?
C9 C16 1.410(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(9) . ?
C11 C12 1.512(10) . ?
C11 C14 1.407(9) . ?
C13 C14 1.526(10) . ?
C14 C15 1.398(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(9) . ?
C16 C17 1.497(10) . ?
C18 C19 1.507(11) . ?
C19 C20 1.400(10) . ?
C20 C21 1.528(10) . ?
C23 C24 1.501(10) . ?
C24 C25 1.381(9) . ?
C25 H25 0.9300 . ?
C25 C29 1.375(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.408(9) . ?
C27 C28 1.501(9) . ?
C27 C29 1.405(9) . ?
C29 C30 1.502(10) . ?
O25 H25A 0.8698 . ?
O25 H25B 0.8562 . ?
O26 H26A 0.8697 . ?
O26 H26B 0.8703 . ?
O27 H27A 0.8279 . ?
O27 H27B 0.8208 . ?
O28 H28A 0.8704 . ?
O28 H28B 0.8700 . ?
O29 H29A 0.8702 . ?
O29 H29B 0.8753 . ?
N1 C56 1.139(12) . ?
N2 C46 1.341(10) . ?
N2 C48 1.347(11) . ?
N2 C49 1.497(10) . ?
N3 C38 1.480(11) . ?
N3 C39 1.365(10) . ?
N3 C41 1.330(10) . ?
N4 C31 1.136(12) . ?
C31 C32 1.469(14) . ?
C32 C33 1.390(12) . ?
C32 C34 1.378(12) . ?
C33 H33 0.9300 . ?
C33 C35 1.377(12) . ?
C34 H34 0.9300 . ?
C34 C36 1.343(11) . ?
C35 H35 0.9300 . ?
C35 C37 1.380(13) . ?
C36 C37 1.385(12) . ?
C36 C38 1.492(12) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C40 1.360(11) . ?
C40 H40 0.9300 . ?
C40 C43 1.371(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.361(12) . ?
C42 H42 0.9300 . ?
C42 C43 1.392(11) . ?
C43 C44 1.485(11) . ?
C44 C45 1.385(10) . ?
C44 C47 1.398(11) . ?
C45 H45 0.9300 . ?
C45 C46 1.360(11) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.361(12) . ?
C48 H48 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.485(12) . ?
C50 C51 1.383(12) . ?
C50 C52 1.383(12) . ?
C51 H51 0.9300 . ?
C51 C55 1.376(12) . ?
C52 H52 0.9300 . ?
C52 C53 1.359(13) . ?
C53 H53 0.9300 . ?
C53 C54 1.379(14) . ?
C54 H54 0.9300 . ?
C54 C55 1.383(13) . ?
C55 C56 1.477(15) . ?
N5 C57 1.153(10) . ?
N6 C64 1.488(10) . ?
N6 C65 1.354(10) . ?
N6 C66 1.344(10) . ?
N7 C73 1.328(10) . ?
N7 C74 1.347(10) . ?
N7 C75 1.517(10) . ?
N8 C82 1.109(12) . ?
C57 C58 1.421(12) . ?
C58 C59 1.393(11) . ?
C58 C60 1.383(11) . ?
C59 H59 0.9300 . ?
C59 C61 1.371(11) . ?
C60 H60 0.9300 . ?
C60 C63 1.388(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.379(12) . ?
C62 H62 0.9300 . ?
C62 C63 1.398(11) . ?
C63 C64 1.501(11) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65 0.9300 . ?
C65 C67 1.355(11) . ?
C66 H66 0.9300 . ?
C66 C68 1.367(11) . ?
C67 H67 0.9300 . ?
C67 C69 1.410(10) . ?
C68 H68 0.9300 . ?
C68 C69 1.372(10) . ?
C69 C70 1.478(11) . ?
C70 C71 1.391(11) . ?
C70 C72 1.386(11) . ?
C71 H71 0.9300 . ?
C71 C73 1.345(11) . ?
C72 H72 0.9300 . ?
C72 C74 1.340(11) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.494(11) . ?
C76 C77 1.374(11) . ?
C76 C80 1.389(11) . ?
C77 H77 0.9300 . ?
C77 C78 1.384(12) . ?
C78 H78 0.9300 . ?
C78 C79 1.366(12) . ?
C79 H79 0.9300 . ?
C79 C81 1.377(12) . ?
C80 H80 0.9300 . ?
C80 C81 1.388(12) . ?
C81 C82 1.462(14) . ?
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 O2 C2 O1 -24.2(10) . . . . ?
Zn1 O2 C2 C4 158.9(4) . . . . ?
Zn1 O3 C23 O4 13.2(12) . . . . ?
Zn1 O3 C23 C24 -165.3(5) . . . . ?
Zn1 O10 C12 O9 -18.4(12) 2_656 . . . ?
Zn1 O10 C12 C11 160.1(5) 2_656 . . . ?
Zn1 O21 C30 O22 2.2(8) 2_667 . . . ?
Zn1 O21 C30 C29 -171.3(5) 2_667 . . . ?
Zn1 O22 C30 O21 -1.9(7) 2_667 . . . ?
Zn1 O22 C30 C29 171.8(6) 2_667 . . . ?
Zn2 O16 C17 O15 14.5(11) . . . . ?
Zn2 O16 C17 C16 -166.9(4) . . . . ?
Zn2 O17 C21 O18 -18.0(11) . . . . ?
Zn2 O17 C21 C20 163.6(4) . . . . ?
Zn2 O19 C22 O20 -0.4(10) . . . . ?
Zn2 O19 C22 C1 -177.7(4) . . . . ?
Zn2 O24 C28 O23 9.6(13) 2_767 . . . ?
Zn2 O24 C28 C27 -172.1(5) 2_767 . . . ?
Zn3 O4 C23 O3 29.0(11) . . . . ?
Zn3 O4 C23 C24 -152.5(5) . . . . ?
Zn3 O6 C7 O5 -15.5(10) . . . . ?
Zn3 O6 C7 C5 167.5(4) . . . . ?
Zn3 O7 C8 O8 -8.1(9) . . . . ?
Zn3 O7 C8 C9 164.8(4) . . . . ?
Zn3 O9 C12 O10 1.2(13) 2_656 . . . ?
Zn3 O9 C12 C11 -177.3(5) 2_656 . . . ?
Zn4 O12 C13 O11 2.2(9) . . . . ?
Zn4 O12 C13 C14 -169.8(5) . . . . ?
Zn4 O14 C18 O13 -15.9(12) 2_756 . . . ?
Zn4 O14 C18 C19 163.0(5) 2_756 . . . ?
Zn4 O15 C17 O16 -3.8(15) 2_756 . . . ?
Zn4 O15 C17 C16 177.6(6) 2_756 . . . ?
Zn4 O23 C28 O24 -9.2(12) 1_566 . . . ?
Zn4 O23 C28 C27 172.4(5) 1_566 . . . ?
O1 C2 C4 C5 138.5(7) . . . . ?
O1 C2 C4 C6 -46.6(9) . . . 2_666 ?
O2 C2 C4 C5 -44.4(9) . . . . ?
O2 C2 C4 C6 130.6(7) . . . 2_666 ?
O3 C23 C24 C1 -149.0(7) . . . . ?
O3 C23 C24 C25 35.9(9) . . . . ?
O4 C23 C24 C1 32.3(10) . . . . ?
O4 C23 C24 C25 -142.8(7) . . . . ?
O7 C8 C9 C10 -91.3(8) . . . . ?
O7 C8 C9 C16 90.8(9) . . . . ?
O8 C8 C9 C10 82.4(8) . . . . ?
O8 C8 C9 C16 -95.6(9) . . . . ?
O11 C13 C14 C11 114.7(9) . . . . ?
O11 C13 C14 C15 -65.2(9) . . . . ?
O12 C13 C14 C11 -72.9(9) . . . . ?
O12 C13 C14 C15 107.1(7) . . . . ?
O13 C18 C19 C3 -38.2(11) . . . . ?
O13 C18 C19 C20 143.9(8) . . . . ?
O14 C18 C19 C3 142.8(7) . . . . ?
O14 C18 C19 C20 -35.0(10) . . . . ?
C1 C24 C25 C29 -1.0(10) . . . . ?
C1 C26 C27 C28 -177.5(6) . . . . ?
C1 C26 C27 C29 0.3(10) . . . . ?
C2 C4 C5 C6 173.5(6) . . . . ?
C2 C4 C5 C7 -10.5(10) . . . . ?
C3 C19 C20 C3 -0.9(11) . . . 2_766 ?
C3 C19 C20 C21 175.5(6) . . . . ?
C3 C20 C21 O17 120.4(7) 2_766 . . . ?
C3 C20 C21 O18 -58.2(9) 2_766 . . . ?
C4 C5 C6 C4 1.6(11) . . . 2_666 ?
C4 C5 C7 O5 140.1(8) . . . . ?
C4 C5 C7 O6 -42.7(9) . . . . ?
C6 C4 C5 C6 -1.5(11) 2_666 . . . ?
C6 C4 C5 C7 174.5(6) 2_666 . . . ?
C6 C5 C7 O5 -43.9(10) . . . . ?
C6 C5 C7 O6 133.3(7) . . . . ?
C7 C5 C6 C4 -174.5(6) . . . 2_666 ?
C8 C9 C10 C11 -175.1(7) . . . . ?
C8 C9 C16 C15 175.9(7) . . . . ?
C8 C9 C16 C17 -2.4(11) . . . . ?
C9 C10 C11 C12 177.5(7) . . . . ?
C9 C10 C11 C14 -0.9(11) . . . . ?
C9 C16 C17 O15 -173.0(6) . . . . ?
C9 C16 C17 O16 8.3(10) . . . . ?
C10 C9 C16 C15 -2.1(10) . . . . ?
C10 C9 C16 C17 179.6(6) . . . . ?
C10 C11 C12 O9 -10.0(9) . . . . ?
C10 C11 C12 O10 171.4(6) . . . . ?
C10 C11 C14 C13 178.0(7) . . . . ?
C10 C11 C14 C15 -2.1(10) . . . . ?
C11 C14 C15 C16 3.0(11) . . . . ?
C12 C11 C14 C13 -0.4(11) . . . . ?
C12 C11 C14 C15 179.6(6) . . . . ?
C13 C14 C15 C16 -177.0(7) . . . . ?
C14 C11 C12 O9 168.3(7) . . . . ?
C14 C11 C12 O10 -10.3(10) . . . . ?
C14 C15 C16 C9 -0.9(11) . . . . ?
C14 C15 C16 C17 177.5(6) . . . . ?
C15 C16 C17 O15 8.7(10) . . . . ?
C15 C16 C17 O16 -170.0(6) . . . . ?
C16 C9 C10 C11 3.0(11) . . . . ?
C18 C19 C20 C3 177.0(6) . . . 2_766 ?
C18 C19 C20 C21 -6.6(10) . . . . ?
C19 C20 C21 O17 -56.0(9) . . . . ?
C19 C20 C21 O18 125.4(8) . . . . ?
C20 C3 C19 C18 -177.0(7) 2_766 . . . ?
C20 C3 C19 C20 1.0(11) 2_766 . . . ?
C22 C1 C24 C23 14.9(10) . . . . ?
C22 C1 C24 C25 -170.0(7) . . . . ?
C22 C1 C26 C27 170.6(7) . . . . ?
C23 C24 C25 C29 174.3(6) . . . . ?
C24 C1 C22 O19 -137.7(7) . . . . ?
C24 C1 C22 O20 44.9(10) . . . . ?
C24 C1 C26 C27 -3.6(10) . . . . ?
C24 C25 C29 C27 -2.4(10) . . . . ?
C24 C25 C29 C30 176.8(7) . . . . ?
C25 C29 C30 O21 107.6(8) . . . . ?
C25 C29 C30 O22 -66.3(9) . . . . ?
C26 C1 C22 O19 48.3(9) . . . . ?
C26 C1 C22 O20 -129.1(7) . . . . ?
C26 C1 C24 C23 -171.1(6) . . . . ?
C26 C1 C24 C25 4.0(10) . . . . ?
C26 C27 C28 O23 160.9(6) . . . . ?
C26 C27 C28 O24 -17.6(9) . . . . ?
C26 C27 C29 C25 2.7(10) . . . . ?
C26 C27 C29 C30 -176.4(7) . . . . ?
C27 C29 C30 O21 -73.3(10) . . . . ?
C27 C29 C30 O22 112.9(8) . . . . ?
C28 C27 C29 C25 -179.6(6) . . . . ?
C28 C27 C29 C30 1.3(11) . . . . ?
C29 C27 C28 O23 -16.8(10) . . . . ?
C29 C27 C28 O24 164.7(6) . . . . ?
N2 C49 C50 C51 67.5(10) . . . . ?
N2 C49 C50 C52 -112.2(9) . . . . ?
N3 C39 C40 C43 0.3(12) . . . . ?
N3 C41 C42 C43 -1.8(13) . . . . ?
C31 C32 C33 C35 179.6(8) . . . . ?
C31 C32 C34 C36 -179.3(8) . . . . ?
C32 C33 C35 C37 -0.3(14) . . . . ?
C32 C34 C36 C37 -0.3(13) . . . . ?
C32 C34 C36 C38 177.8(8) . . . . ?
C33 C32 C34 C36 -1.3(13) . . . . ?
C33 C35 C37 C36 -1.2(15) . . . . ?
C34 C32 C33 C35 1.5(13) . . . . ?
C34 C36 C37 C35 1.5(13) . . . . ?
C34 C36 C38 N3 -81.7(10) . . . . ?
C37 C36 C38 N3 96.3(10) . . . . ?
C38 N3 C39 C40 177.1(7) . . . . ?
C38 N3 C41 C42 -176.3(8) . . . . ?
C38 C36 C37 C35 -176.6(8) . . . . ?
C39 N3 C38 C36 -56.2(10) . . . . ?
C39 N3 C41 C42 3.2(13) . . . . ?
C39 C40 C43 C42 1.1(12) . . . . ?
C39 C40 C43 C44 -176.5(7) . . . . ?
C40 C43 C44 C45 -2.9(11) . . . . ?
C40 C43 C44 C47 179.5(7) . . . . ?
C41 N3 C38 C36 123.4(9) . . . . ?
C41 N3 C39 C40 -2.4(12) . . . . ?
C41 C42 C43 C40 -0.4(12) . . . . ?
C41 C42 C43 C44 177.2(7) . . . . ?
C42 C43 C44 C45 179.6(7) . . . . ?
C42 C43 C44 C47 2.1(12) . . . . ?
C43 C44 C45 C46 -178.8(7) . . . . ?
C43 C44 C47 C48 179.5(8) . . . . ?
C44 C45 C46 N2 -0.6(12) . . . . ?
C44 C47 C48 N2 -1.0(13) . . . . ?
C45 C44 C47 C48 1.8(12) . . . . ?
C46 N2 C48 C47 -0.8(13) . . . . ?
C46 N2 C49 C50 52.4(10) . . . . ?
C47 C44 C45 C46 -1.1(12) . . . . ?
C48 N2 C46 C45 1.6(12) . . . . ?
C48 N2 C49 C50 -126.9(8) . . . . ?
C49 N2 C46 C45 -177.7(7) . . . . ?
C49 N2 C48 C47 178.5(8) . . . . ?
C49 C50 C51 C55 -176.9(8) . . . . ?
C49 C50 C52 C53 177.1(8) . . . . ?
C50 C51 C55 C54 -2.0(13) . . . . ?
C50 C51 C55 C56 178.3(8) . . . . ?
C50 C52 C53 C54 1.4(14) . . . . ?
C51 C50 C52 C53 -2.6(13) . . . . ?
C52 C50 C51 C55 2.8(12) . . . . ?
C52 C53 C54 C55 -0.4(14) . . . . ?
C53 C54 C55 C51 0.8(14) . . . . ?
C53 C54 C55 C56 -179.6(9) . . . . ?
N6 C65 C67 C69 -0.5(11) . . . . ?
N6 C66 C68 C69 -1.7(11) . . . . ?
N7 C75 C76 C77 71.2(10) . . . . ?
N7 C75 C76 C80 -111.0(9) . . . . ?
C57 C58 C59 C61 -176.3(8) . . . . ?
C57 C58 C60 C63 174.3(7) . . . . ?
C58 C59 C61 C62 0.8(14) . . . . ?
C58 C60 C63 C62 3.3(12) . . . . ?
C58 C60 C63 C64 -171.6(7) . . . . ?
C59 C58 C60 C63 -2.8(12) . . . . ?
C59 C61 C62 C63 -0.2(14) . . . . ?
C60 C58 C59 C61 0.7(13) . . . . ?
C60 C63 C64 N6 72.4(9) . . . . ?
C61 C62 C63 C60 -1.8(13) . . . . ?
C61 C62 C63 C64 172.9(8) . . . . ?
C62 C63 C64 N6 -102.3(9) . . . . ?
C64 N6 C65 C67 -177.5(7) . . . . ?
C64 N6 C66 C68 178.6(7) . . . . ?
C65 N6 C64 C63 19.1(10) . . . . ?
C65 N6 C66 C68 -1.0(10) . . . . ?
C65 C67 C69 C68 -2.1(10) . . . . ?
C65 C67 C69 C70 177.7(7) . . . . ?
C66 N6 C64 C63 -160.5(7) . . . . ?
C66 N6 C65 C67 2.1(10) . . . . ?
C66 C68 C69 C67 3.2(10) . . . . ?
C66 C68 C69 C70 -176.7(7) . . . . ?
C67 C69 C70 C71 -158.5(7) . . . . ?
C67 C69 C70 C72 20.9(11) . . . . ?
C68 C69 C70 C71 21.3(11) . . . . ?
C68 C69 C70 C72 -159.3(7) . . . . ?
C69 C70 C71 C73 179.7(7) . . . . ?
C69 C70 C72 C74 179.4(7) . . . . ?
C70 C71 C73 N7 -0.4(13) . . . . ?
C70 C72 C74 N7 2.2(13) . . . . ?
C71 C70 C72 C74 -1.1(12) . . . . ?
C72 C70 C71 C73 0.3(11) . . . . ?
C73 N7 C74 C72 -2.3(12) . . . . ?
C73 N7 C75 C76 54.0(10) . . . . ?
C74 N7 C73 C71 1.4(12) . . . . ?
C74 N7 C75 C76 -129.1(8) . . . . ?
C75 N7 C73 C71 178.4(8) . . . . ?
C75 N7 C74 C72 -179.4(8) . . . . ?
C75 C76 C77 C78 178.9(8) . . . . ?
C75 C76 C80 C81 -178.2(7) . . . . ?
C76 C77 C78 C79 -1.6(13) . . . . ?
C76 C80 C81 C79 0.3(12) . . . . ?
C76 C80 C81 C82 -179.4(8) . . . . ?
C77 C76 C80 C81 -0.3(12) . . . . ?
C77 C78 C79 C81 1.6(13) . . . . ?
C78 C79 C81 C80 -1.0(13) . . . . ?
C78 C79 C81 C82 178.7(8) . . . . ?
C80 C76 C77 C78 1.0(12) . . . . ?
