# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2044670'
loop_
_audit_author_name
_audit_author_address
Zou 'Jilin University'
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_audit_creation_date             2020-11-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5845(8)
_cell_length_b                   16.7477(9)
_cell_length_c                   16.9751(9)
_cell_angle_alpha                114.048(2)
_cell_angle_beta                 100.299(2)
_cell_angle_gamma                101.237(2)
_cell_volume                     3800.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9167
_cell_measurement_temperature    297
_cell_measurement_theta_max      50.545
_cell_measurement_theta_min      2.977
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      297
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5638
_reflns_number_total             8001
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.034
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_THETM01_a                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted poorly at higher resolution. Even a large 
crystal did not diffract well. 
;
_vrf_PLAT088_a                   
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.24 Note  
RESPONSE: The current data are best among the data from a couple of crystals. 
We believe that it is the nature of such structure with disorder.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2059344'
loop_
_audit_author_name
_audit_author_address
Zou
;Jilin University
China
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H56 N8 O29 Zn4'
_chemical_formula_weight         1878.82

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5861(8)
_cell_length_b                   16.7515(8)
_cell_length_c                   16.9797(8)
_cell_angle_alpha                114.1370(10)
_cell_angle_beta                 100.258(2)
_cell_angle_gamma                101.247(2)
_cell_volume                     3799.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.343
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42498
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         25.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             13841
_reflns_number_gt                12263
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+2.3724P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13841
_refine_ls_number_parameters     1108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.59055(2) 0.62884(2) 0.26878(2) 0.01621(5) Uani 1 1 d . . . . .
Zn2 Zn 0.07195(2) 0.62208(2) 0.25776(2) 0.01514(5) Uani 1 1 d . . . . .
Zn3 Zn 0.42098(2) 0.73349(2) 0.36636(2) 0.01605(5) Uani 1 1 d . . . . .
Zn4 Zn -0.09173(2) 0.73269(2) 0.36663(2) 0.01605(5) Uani 1 1 d . . . . .
O1 O 0.50282(12) 0.44935(10) 0.26791(10) 0.0413(4) Uani 1 1 d . . . . .
O2 O 0.58974(9) 0.59297(10) 0.36404(9) 0.0289(3) Uani 1 1 d . . . . .
O3 O 0.46490(9) 0.57600(10) 0.18803(9) 0.0303(3) Uani 1 1 d . . . . .
O4 O 0.37788(10) 0.66719(9) 0.23386(8) 0.0315(3) Uani 1 1 d . . . . .
O5 O 0.50548(16) 0.73438(11) 0.54110(11) 0.0591(5) Uani 1 1 d . . . . .
O6 O 0.42636(10) 0.63631(10) 0.39908(10) 0.0316(3) Uani 1 1 d . . . . .
O7 O 0.34281(10) 0.80151(9) 0.42295(9) 0.0288(3) Uani 1 1 d . . . . .
O8 O 0.32353(12) 0.84965(10) 0.31858(10) 0.0419(4) Uani 1 1 d . . . . .
O9 O 0.45865(9) 1.17687(9) 0.59565(10) 0.0366(4) Uani 1 1 d . . . . .
O10 O 0.36174(10) 1.23624(9) 0.66630(10) 0.0368(4) Uani 1 1 d . . . . .
O11 O 0.14185(13) 1.13734(11) 0.65994(11) 0.0467(4) Uani 1 1 d . . . . .
O12 O 0.16812(11) 1.19843(10) 0.57124(10) 0.0337(3) Uani 1 1 d . . . . .
O13 O -0.08647(10) 0.63270(10) 0.39775(10) 0.0321(3) Uani 1 1 d . . . . .
O14 O -0.0180(2) 0.72718(13) 0.54120(13) 0.0953(9) Uani 1 1 d . . . . .
O15 O 0.03391(9) 0.80955(10) 0.39853(10) 0.0364(4) Uani 1 1 d . . . . .
O16 O 0.13403(10) 0.75457(9) 0.33035(10) 0.0337(3) Uani 1 1 d . . . . .
O17 O 0.07051(9) 0.58338(10) 0.34954(9) 0.0307(3) Uani 1 1 d . . . . .
O18 O -0.03350(15) 0.44837(12) 0.26099(11) 0.0606(5) Uani 1 1 d . . . . .
O19 O 0.12881(9) 0.59032(10) 0.16095(9) 0.0285(3) Uani 1 1 d . . . . .
O20 O 0.21957(12) 0.53092(13) 0.22162(10) 0.0461(4) Uani 1 1 d . . . . .
O21 O 0.33237(11) 0.44739(11) -0.20212(10) 0.0411(4) Uani 1 1 d . . . . .
O22 O 0.36180(13) 0.35346(13) -0.15141(11) 0.0527(5) Uani 1 1 d . . . . .
O23 O 0.14688(9) 0.34070(10) -0.23516(9) 0.0317(3) Uani 1 1 d . . . . .
O24 O 0.04696(9) 0.40440(11) -0.17440(9) 0.0352(4) Uani 1 1 d . . . . .
C013 C 0.12382(12) 0.39263(12) -0.17164(11) 0.0182(4) Uani 1 1 d . . . . .
C53 C 0.38271(12) 1.17285(12) 0.61061(12) 0.0200(4) Uani 1 1 d . . . . .
C54 C 0.17514(12) 1.14122(12) 0.60119(12) 0.0213(4) Uani 1 1 d . . . . .
C55 C 0.30997(12) 1.08132(12) 0.55548(11) 0.0184(4) Uani 1 1 d . . . . .
C56 C 0.21761(12) 1.06821(12) 0.55317(12) 0.0186(4) Uani 1 1 d . . . . .
C57 C 0.15656(12) 0.98085(12) 0.49941(12) 0.0219(4) Uani 1 1 d . . . . .
H57 H 0.095773 0.971277 0.499527 0.026 Uiso 1 1 calc R U . . .
C58 C 0.18295(12) 0.90709(12) 0.44538(12) 0.0196(4) Uani 1 1 d . . . . .
C59 C 0.33655(12) 1.00709(12) 0.50292(12) 0.0196(4) Uani 1 1 d . . . . .
H59 H 0.397987 1.015680 0.505644 0.023 Uiso 1 1 calc R U . . .
C60 C 0.27487(12) 0.92066(12) 0.44653(12) 0.0180(4) Uani 1 1 d . . . . .
C61 C 0.31429(12) 0.84979(12) 0.38832(12) 0.0218(4) Uani 1 1 d . . . . .
C62 C 0.47580(14) 0.65753(14) 0.47755(13) 0.0274(4) Uani 1 1 d . . . . .
C63 C 0.49216(13) 0.57717(13) 0.48967(12) 0.0218(4) Uani 1 1 d . . . . .
C64 C 0.51253(12) 0.50679(13) 0.42333(12) 0.0212(4) Uani 1 1 d . . . . .
C65 C 0.51867(13) 0.42995(13) 0.43385(13) 0.0241(4) Uani 1 1 d . . . . .
H65 H 0.530294 0.382226 0.388666 0.029 Uiso 1 1 calc R U . . .
C66 C 0.53494(14) 0.51546(14) 0.34377(13) 0.0250(4) Uani 1 1 d . . . . .
C67 C 0.39353(12) 0.59854(12) 0.17906(11) 0.0185(4) Uani 1 1 d . . . . .
C68 C 0.32122(12) 0.53993(12) 0.09030(11) 0.0170(4) Uani 1 1 d . . . . .
C69 C 0.34928(12) 0.50319(12) 0.01354(11) 0.0188(4) Uani 1 1 d . . . . .
H69 H 0.411262 0.511285 0.019481 0.023 Uiso 1 1 calc R U . . .
C70 C 0.28733(12) 0.45452(12) -0.07221(11) 0.0177(4) Uani 1 1 d . . . . .
C71 C 0.32717(13) 0.41421(14) -0.14863(12) 0.0273(4) Uani 1 1 d . . . . .
C72 C 0.19447(12) 0.44461(12) -0.08097(11) 0.0167(4) Uani 1 1 d . . . . .
C73 C 0.16615(12) 0.48091(12) -0.00370(11) 0.0184(4) Uani 1 1 d . . . . .
H73 H 0.104367 0.474503 -0.009696 0.022 Uiso 1 1 calc R U . . .
C74 C 0.22773(12) 0.52639(12) 0.08198(11) 0.0179(4) Uani 1 1 d . . . . .
C75 C 0.19129(12) 0.55165(13) 0.16270(12) 0.0216(4) Uani 1 1 d . . . . .
C76 C 0.01179(14) 0.51113(14) 0.33528(13) 0.0288(4) Uani 1 1 d . . . . .
C77 C 0.01998(13) 0.43217(14) 0.43266(13) 0.0257(4) Uani 1 1 d . . . . .
H77 H 0.033004 0.386080 0.387064 0.031 Uiso 1 1 calc R U . . .
C78 C 0.00244(13) 0.50481(13) 0.41994(13) 0.0237(4) Uani 1 1 d . . . . .
C79 C -0.01855(13) 0.57334(13) 0.48777(13) 0.0245(4) Uani 1 1 d . . . . .
C80 C -0.04161(16) 0.65182(15) 0.47617(15) 0.0338(5) Uani 1 1 d . . . . .
C81 C 0.11128(12) 0.81616(12) 0.38730(12) 0.0208(4) Uani 1 1 d . . . . .
O25 O 0.31378(12) 0.39674(12) 0.19085(12) 0.0516(4) Uani 1 1 d . . . . .
H25A H 0.371156 0.416884 0.215501 0.077 Uiso 1 1 d R U . . .
H25B H 0.290386 0.440664 0.201401 0.077 Uiso 1 1 d R U . . .
O26 O 0.23816(13) 0.55297(14) -0.25672(12) 0.0632(5) Uani 1 1 d . . . . .
H26A H 0.258943 0.514172 -0.245674 0.095 Uiso 1 1 d R U . . .
H26B H 0.191573 0.516202 -0.303544 0.095 Uiso 1 1 d R U . . .
O27 O 0.0238(3) 0.1914(2) 0.2840(2) 0.1613(16) Uani 1 1 d . . . . .
H27A H 0.020144 0.212061 0.337734 0.242 Uiso 1 1 d R U . . .
H27B H -0.001996 0.221271 0.262344 0.242 Uiso 1 1 d R U . . .
O28 O 0.0032(3) 0.2811(3) 0.1818(2) 0.1615(16) Uani 1 1 d . . . . .
H28A H 0.049812 0.285179 0.160184 0.242 Uiso 1 1 d R U . . .
H28B H -0.003678 0.334040 0.197994 0.242 Uiso 1 1 d R U . . .
O29 O 0.13952(18) 0.27310(17) 0.0923(2) 0.1087(9) Uani 1 1 d . . . . .
H29A H 0.193890 0.298601 0.126973 0.163 Uiso 1 1 d R U . . .
H29B H 0.130110 0.217381 0.077483 0.163 Uiso 1 1 d R U . . .
N1 N 0.8977(3) -0.0913(2) -0.0877(2) 0.1014(11) Uani 1 1 d . . . . .
N2 N 0.87484(14) 0.28894(13) -0.04088(14) 0.0424(5) Uani 1 1 d . . . . .
N3 N 0.42976(15) 0.27845(13) -0.01794(14) 0.0440(5) Uani 1 1 d . . . . .
N4 N 0.2289(2) -0.0850(2) -0.0013(2) 0.0768(8) Uani 1 1 d . . . . .
C1 C 0.9186(2) -0.0357(2) -0.1088(2) 0.0716(9) Uani 1 1 d . . . . .
C2 C 0.94189(18) 0.0346(2) -0.1366(2) 0.0541(7) Uani 1 1 d . . . . .
C3 C 0.9557(2) 0.0106(2) -0.2207(2) 0.0640(8) Uani 1 1 d . . . . .
H3 H 0.951183 -0.049796 -0.258533 0.077 Uiso 1 1 calc R U . . .
C4 C 0.9765(2) 0.0785(2) -0.2473(2) 0.0683(9) Uani 1 1 d . . . . .
H4 H 0.986991 0.063865 -0.303095 0.082 Uiso 1 1 calc R U . . .
C5 C 0.94767(18) 0.12396(19) -0.07985(19) 0.0512(6) Uani 1 1 d . . . . .
H5 H 0.938642 0.139136 -0.023430 0.061 Uiso 1 1 calc R U . . .
C6 C 0.98171(19) 0.1670(2) -0.1915(2) 0.0575(7) Uani 1 1 d . . . . .
H6 H 0.995289 0.211834 -0.210119 0.069 Uiso 1 1 calc R U . . .
C7 C 0.96706(16) 0.19075(19) -0.10794(18) 0.0467(6) Uani 1 1 d . . . . .
C8 C 0.96813(18) 0.28665(19) -0.04944(19) 0.0522(7) Uani 1 1 d . . . . .
H8A H 1.010274 0.309692 0.009823 0.063 Uiso 1 1 calc R U . . .
H8B H 0.989111 0.325979 -0.075426 0.063 Uiso 1 1 calc R U . . .
C9 C 0.80499(17) 0.25275(15) -0.11694(16) 0.0393(5) Uani 1 1 d . . . . .
H9 H 0.816086 0.228153 -0.172767 0.047 Uiso 1 1 calc R U . . .
C10 C 0.71863(16) 0.25194(15) -0.11268(15) 0.0376(5) Uani 1 1 d . . . . .
H10 H 0.671153 0.226508 -0.165666 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8598(2) 0.32653(19) 0.04024(17) 0.0529(7) Uani 1 1 d . . . . .
H11 H 0.908577 0.352457 0.092248 0.063 Uiso 1 1 calc R U . . .
C12 C 0.77448(19) 0.32716(18) 0.04730(17) 0.0502(6) Uani 1 1 d . . . . .
H12 H 0.765387 0.353355 0.103927 0.060 Uiso 1 1 calc R U . . .
C13 C 0.70035(17) 0.28875(14) -0.02989(14) 0.0373(5) Uani 1 1 d . . . . .
C14 C 0.60672(17) 0.28769(14) -0.02525(15) 0.0375(5) Uani 1 1 d . . . . .
C15 C 0.53420(17) 0.24813(16) -0.10329(16) 0.0404(5) Uani 1 1 d . . . . .
H15 H 0.545138 0.224259 -0.159230 0.048 Uiso 1 1 calc R U . . .
C16 C 0.44694(19) 0.24395(16) -0.09865(16) 0.0442(6) Uani 1 1 d . . . . .
H16 H 0.398981 0.217171 -0.151426 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5862(2) 0.32548(16) 0.05689(16) 0.0480(6) Uani 1 1 d . . . . .
H17 H 0.632941 0.354192 0.110734 0.058 Uiso 1 1 calc R U . . .
C18 C 0.4983(2) 0.32050(16) 0.05851(17) 0.0492(6) Uani 1 1 d . . . . .
H18 H 0.485827 0.346695 0.113487 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3321(2) 0.26803(19) -0.0170(2) 0.0566(7) Uani 1 1 d . . . . .
H19A H 0.329369 0.292127 0.044792 0.068 Uiso 1 1 calc R U . . .
H19B H 0.307103 0.302966 -0.043560 0.068 Uiso 1 1 calc R U . . .
C21 C 0.1810(2) 0.0419(2) -0.2073(2) 0.0671(8) Uani 1 1 d . . . . .
H21 H 0.150223 0.018477 -0.267963 0.080 Uiso 1 1 calc R U . . .
C22 C 0.1788(2) -0.0162(2) -0.1681(2) 0.0641(8) Uani 1 1 d . . . . .
H22 H 0.146062 -0.078045 -0.201498 0.077 Uiso 1 1 calc R U . . .
C23 C 0.27621(18) 0.16923(19) -0.06864(17) 0.0477(6) Uani 1 1 d . . . . .
C24 C 0.27535(17) 0.11216(19) -0.02842(17) 0.0460(6) Uani 1 1 d . . . . .
H24 H 0.307515 0.135659 0.031873 0.055 Uiso 1 1 calc R U . . .
C25 C 0.22657(18) 0.01992(19) -0.07788(18) 0.0498(6) Uani 1 1 d . . . . .
C26 C 0.2275(2) -0.0386(2) -0.0349(2) 0.0588(7) Uani 1 1 d . . . . .
C82 C 0.2277(2) 0.1328(2) -0.15839(19) 0.0588(7) Uani 1 1 d . . . . .
H82 H 0.226909 0.170930 -0.185670 0.071 Uiso 1 1 calc R U . . .
N5 N 0.43755(16) 0.1944(2) 0.16432(15) 0.0650(7) Uani 1 1 d . . . . .
N6 N 0.75588(11) 0.42820(12) 0.50647(11) 0.0298(4) Uani 1 1 d . . . . .
N7 N 0.71324(14) 0.87229(13) 0.67424(13) 0.0399(4) Uani 1 1 d . . . . .
N8 N 0.4901(3) 1.0850(2) 0.9725(2) 0.0889(10) Uani 1 1 d . . . . .
C27 C 0.51276(18) 0.20274(18) 0.19191(16) 0.0447(6) Uani 1 1 d . . . . .
C28 C 0.60755(16) 0.21949(15) 0.23306(15) 0.0367(5) Uani 1 1 d . . . . .
C29 C 0.66965(19) 0.20409(17) 0.18282(17) 0.0478(6) Uani 1 1 d . . . . .
H29 H 0.650073 0.179106 0.120366 0.057 Uiso 1 1 calc R U . . .
C30 C 0.76046(19) 0.22652(19) 0.22730(18) 0.0544(7) Uani 1 1 d . . . . .
H30 H 0.802315 0.215527 0.194357 0.065 Uiso 1 1 calc R U . . .
C31 C 0.79035(18) 0.26515(18) 0.32020(18) 0.0493(6) Uani 1 1 d . . . . .
H31 H 0.852058 0.280653 0.349281 0.059 Uiso 1 1 calc R U . . .
C32 C 0.63681(15) 0.25617(14) 0.32617(15) 0.0339(5) Uani 1 1 d . . . . .
H32 H 0.594606 0.264149 0.358982 0.041 Uiso 1 1 calc R U . . .
C33 C 0.72851(16) 0.28089(15) 0.37026(15) 0.0364(5) Uani 1 1 d . . . . .
C34 C 0.75999(17) 0.33081(16) 0.47160(15) 0.0397(5) Uani 1 1 d . . . . .
H34A H 0.822219 0.331231 0.492738 0.048 Uiso 1 1 calc R U . . .
H34B H 0.721644 0.298785 0.495163 0.048 Uiso 1 1 calc R U . . .
C35 C 0.75376(14) 0.47108(15) 0.45418(14) 0.0328(5) Uani 1 1 d . . . . .
H35 H 0.756242 0.440602 0.395335 0.039 Uiso 1 1 calc R U . . .
C36 C 0.74803(14) 0.55837(15) 0.48640(14) 0.0320(5) Uani 1 1 d . . . . .
H36 H 0.746061 0.586514 0.449185 0.038 Uiso 1 1 calc R U . . .
C37 C 0.75549(14) 0.47255(15) 0.59255(14) 0.0325(5) Uani 1 1 d . . . . .
H37 H 0.758532 0.443223 0.628671 0.039 Uiso 1 1 calc R U . . .
C38 C 0.75065(15) 0.56047(16) 0.62752(14) 0.0345(5) Uani 1 1 d . . . . .
H38 H 0.751088 0.590443 0.687406 0.041 Uiso 1 1 calc R U . . .
C39 C 0.74509(13) 0.60580(15) 0.57470(13) 0.0292(4) Uani 1 1 d . . . . .
C40 C 0.73446(14) 0.69920(15) 0.61009(14) 0.0320(5) Uani 1 1 d . . . . .
C41 C 0.75736(18) 0.75516(17) 0.57062(16) 0.0446(6) Uani 1 1 d . . . . .
H41 H 0.780277 0.734466 0.521359 0.054 Uiso 1 1 calc R U . . .
C42 C 0.74632(18) 0.84073(18) 0.60396(17) 0.0464(6) Uani 1 1 d . . . . .
H42 H 0.762230 0.877667 0.577053 0.056 Uiso 1 1 calc R U . . .
C43 C 0.70064(18) 0.73387(17) 0.68335(16) 0.0425(6) Uani 1 1 d . . . . .
H43 H 0.684706 0.698542 0.711814 0.051 Uiso 1 1 calc R U . . .
C44 C 0.69063(19) 0.81971(17) 0.71386(17) 0.0476(6) Uani 1 1 d . . . . .
H44 H 0.667750 0.842076 0.762942 0.057 Uiso 1 1 calc R U . . .
C45 C 0.70338(19) 0.96728(17) 0.71135(19) 0.0508(6) Uani 1 1 d . . . . .
H45A H 0.747717 1.005186 0.770088 0.061 Uiso 1 1 calc R U . . .
H45B H 0.717027 0.993609 0.672003 0.061 Uiso 1 1 calc R U . . .
C46 C 0.60981(18) 0.96908(15) 0.72027(15) 0.0401(5) Uani 1 1 d . . . . .
C47 C 0.53515(19) 0.93408(16) 0.64488(16) 0.0462(6) Uani 1 1 d . . . . .
H47 H 0.542966 0.907657 0.587703 0.055 Uiso 1 1 calc R U . . .
C48 C 0.4497(2) 0.93790(17) 0.65350(17) 0.0520(7) Uani 1 1 d . . . . .
H48 H 0.400318 0.913843 0.602276 0.062 Uiso 1 1 calc R U . . .
C49 C 0.4369(2) 0.97739(17) 0.73807(19) 0.0521(7) Uani 1 1 d . . . . .
H49 H 0.379311 0.980666 0.744061 0.063 Uiso 1 1 calc R U . . .
C50 C 0.59686(19) 1.00810(15) 0.80506(16) 0.0439(6) Uani 1 1 d . . . . .
H50 H 0.646109 1.031737 0.856307 0.053 Uiso 1 1 calc R U . . .
C51 C 0.51092(19) 1.01196(16) 0.81363(16) 0.0453(6) Uani 1 1 d . . . . .
C52 C 0.4990(2) 1.05208(19) 0.9027(2) 0.0600(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.9434(13) . ?
Zn1 O3 1.9682(13) . ?
Zn1 O10 1.9727(14) 2_676 ?
Zn1 O21 2.0629(15) 2_665 ?
Zn1 O22 2.3526(17) 2_665 ?
Zn1 C71 2.5330(18) 2_665 ?
Zn2 O17 1.9191(13) . ?
Zn2 O19 1.9385(12) . ?
Zn2 O24 1.9662(13) 2_565 ?
Zn2 O16 1.9702(13) . ?
Zn3 O6 1.9345(13) . ?
Zn3 O7 1.9415(12) . ?
Zn3 O9 1.9669(14) 2_676 ?
Zn3 O4 1.9681(13) . ?
Zn4 O12 1.9620(13) 2_576 ?
Zn4 O13 1.9632(13) . ?
Zn4 O15 1.9633(14) . ?
Zn4 O23 1.9731(13) 2_565 ?
O1 C66 1.234(2) . ?
O2 C66 1.277(2) . ?
O3 C67 1.246(2) . ?
O4 C67 1.250(2) . ?
O5 C62 1.220(3) . ?
O6 C62 1.279(2) . ?
O7 C61 1.278(2) . ?
O8 C61 1.217(2) . ?
O9 C53 1.249(2) . ?
O10 C53 1.246(2) . ?
O11 C54 1.222(2) . ?
O12 C54 1.268(2) . ?
O13 C80 1.264(3) . ?
O14 C80 1.218(3) . ?
O15 C81 1.245(2) . ?
O16 C81 1.255(2) . ?
O17 C76 1.269(3) . ?
O18 C76 1.226(3) . ?
O19 C75 1.273(2) . ?
O20 C75 1.226(2) . ?
O21 C71 1.250(3) . ?
O22 C71 1.230(3) . ?
O23 C013 1.242(2) . ?
O24 C013 1.247(2) . ?
C013 C72 1.506(2) . ?
C53 C55 1.511(2) . ?
C54 C56 1.514(2) . ?
C55 C59 1.393(2) . ?
C55 C56 1.404(2) . ?
C56 C57 1.391(3) . ?
C57 C58 1.394(2) . ?
C57 H57 0.9300 . ?
C58 C60 1.401(2) . ?
C58 C81 1.502(2) . ?
C59 C60 1.390(3) . ?
C59 H59 0.9300 . ?
C60 C61 1.518(2) . ?
C62 C63 1.504(3) . ?
C63 C65 1.388(3) 2_666 ?
C63 C64 1.395(3) . ?
C64 C65 1.388(3) . ?
C64 C66 1.509(2) . ?
C65 H65 0.9300 . ?
C67 C68 1.503(2) . ?
C68 C69 1.386(2) . ?
C68 C74 1.402(2) . ?
C69 C70 1.392(2) . ?
C69 H69 0.9300 . ?
C70 C72 1.398(2) . ?
C70 C71 1.503(2) . ?
C72 C73 1.394(2) . ?
C73 C74 1.389(2) . ?
C73 H73 0.9300 . ?
C74 C75 1.509(2) . ?
C76 C78 1.514(3) . ?
C77 C78 1.388(3) . ?
C77 C79 1.395(3) 2_566 ?
C77 H77 0.9300 . ?
C78 C79 1.397(3) . ?
C79 C80 1.506(3) . ?
O25 H25A 0.8499 . ?
O25 H25B 0.8523 . ?
O26 H26A 0.8501 . ?
O26 H26B 0.8707 . ?
O27 H27A 0.8498 . ?
O27 H27B 0.8500 . ?
O28 H28A 0.8745 . ?
O28 H28B 0.8497 . ?
O29 H29A 0.8500 . ?
O29 H29B 0.8351 . ?
N1 C1 1.139(4) . ?
N2 C11 1.346(3) . ?
N2 C9 1.350(3) . ?
N2 C8 1.493(3) . ?
N3 C18 1.337(3) . ?
N3 C16 1.352(3) . ?
N3 C19 1.502(3) . ?
N4 C26 1.137(4) . ?
C1 C2 1.445(4) . ?
C2 C5 1.384(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9300 . ?
C4 C6 1.371(4) . ?
C4 H4 0.9300 . ?
C5 C7 1.388(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.499(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.359(3) . ?
C9 H9 0.9300 . ?
C10 C13 1.393(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.358(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.472(3) . ?
C14 C15 1.389(3) . ?
C14 C17 1.402(3) . ?
C15 C16 1.366(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.361(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C23 1.498(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 C82 1.363(4) . ?
C21 C22 1.384(4) . ?
C21 H21 0.9300 . ?
C22 C25 1.389(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(3) . ?
C23 C82 1.384(4) . ?
C24 C25 1.387(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.443(4) . ?
C82 H82 0.9300 . ?
N5 C27 1.140(3) . ?
N6 C37 1.344(3) . ?
N6 C35 1.351(3) . ?
N6 C34 1.510(3) . ?
N7 C42 1.334(3) . ?
N7 C44 1.342(3) . ?
N7 C45 1.504(3) . ?
N8 C52 1.133(4) . ?
C27 C28 1.435(3) . ?
C28 C32 1.387(3) . ?
C28 C29 1.394(3) . ?
C29 C30 1.377(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9300 . ?
C31 C33 1.389(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.382(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.504(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.364(3) . ?
C35 H35 0.9300 . ?
C36 C39 1.395(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.368(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.394(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.485(3) . ?
C40 C41 1.387(3) . ?
C40 C43 1.387(3) . ?
C41 C42 1.368(3) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.366(3) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.498(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.388(3) . ?
C46 C50 1.388(3) . ?
C47 C48 1.377(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.384(4) . ?
C48 H48 0.9300 . ?
C49 C51 1.385(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.384(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.446(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 106.45(6) . . ?
O2 Zn1 O10 104.00(6) . 2_676 ?
O3 Zn1 O10 116.70(6) . 2_676 ?
O2 Zn1 O21 100.40(6) . 2_665 ?
O3 Zn1 O21 106.87(6) . 2_665 ?
O10 Zn1 O21 120.24(6) 2_676 2_665 ?
O2 Zn1 O22 157.61(6) . 2_665 ?
O3 Zn1 O22 87.67(6) . 2_665 ?
O10 Zn1 O22 84.05(6) 2_676 2_665 ?
O21 Zn1 O22 58.20(6) 2_665 2_665 ?
O2 Zn1 C71 129.53(6) . 2_665 ?
O3 Zn1 C71 97.74(6) . 2_665 ?
O10 Zn1 C71 103.39(6) 2_676 2_665 ?
O21 Zn1 C71 29.35(6) 2_665 2_665 ?
O22 Zn1 C71 28.86(6) 2_665 2_665 ?
O17 Zn2 O19 131.73(6) . . ?
O17 Zn2 O24 116.72(6) . 2_565 ?
O19 Zn2 O24 91.82(6) . 2_565 ?
O17 Zn2 O16 101.58(7) . . ?
O19 Zn2 O16 101.84(6) . . ?
O24 Zn2 O16 112.42(6) 2_565 . ?
O6 Zn3 O7 110.93(6) . . ?
O6 Zn3 O9 112.64(6) . 2_676 ?
O7 Zn3 O9 106.54(6) . 2_676 ?
O6 Zn3 O4 102.73(6) . . ?
O7 Zn3 O4 114.95(6) . . ?
O9 Zn3 O4 109.20(7) 2_676 . ?
O12 Zn4 O13 109.89(6) 2_576 . ?
O12 Zn4 O15 112.61(6) 2_576 . ?
O13 Zn4 O15 107.98(6) . . ?
O12 Zn4 O23 113.93(6) 2_576 2_565 ?
O13 Zn4 O23 98.93(6) . 2_565 ?
O15 Zn4 O23 112.48(6) . 2_565 ?
C66 O2 Zn1 117.61(12) . . ?
C67 O3 Zn1 138.49(13) . . ?
C67 O4 Zn3 131.01(12) . . ?
C62 O6 Zn3 118.36(13) . . ?
C61 O7 Zn3 116.16(12) . . ?
C53 O9 Zn3 139.70(13) . 2_676 ?
C53 O10 Zn1 136.26(13) . 2_676 ?
C54 O12 Zn4 106.00(11) . 2_576 ?
C80 O13 Zn4 119.07(14) . . ?
C81 O15 Zn4 148.40(13) . . ?
C81 O16 Zn2 130.67(13) . . ?
C76 O17 Zn2 121.34(13) . . ?
C75 O19 Zn2 119.72(12) . . ?
C71 O21 Zn1 96.67(13) . 2_665 ?
C71 O22 Zn1 83.73(13) . 2_665 ?
C013 O23 Zn4 135.58(12) . 2_565 ?
C013 O24 Zn2 142.85(12) . 2_565 ?
O23 C013 O24 126.69(17) . . ?
O23 C013 C72 117.11(15) . . ?
O24 C013 C72 116.17(15) . . ?
O10 C53 O9 126.52(18) . . ?
O10 C53 C55 117.52(16) . . ?
O9 C53 C55 115.96(15) . . ?
O11 C54 O12 123.24(17) . . ?
O11 C54 C56 119.41(17) . . ?
O12 C54 C56 116.97(16) . . ?
C59 C55 C56 118.92(16) . . ?
C59 C55 C53 117.59(16) . . ?
C56 C55 C53 123.47(15) . . ?
C57 C56 C55 118.41(16) . . ?
C57 C56 C54 115.04(15) . . ?
C55 C56 C54 126.51(16) . . ?
C56 C57 C58 122.55(17) . . ?
C56 C57 H57 118.7 . . ?
C58 C57 H57 118.7 . . ?
C57 C58 C60 118.94(16) . . ?
C57 C58 C81 118.54(16) . . ?
C60 C58 C81 122.52(16) . . ?
C60 C59 C55 122.60(16) . . ?
C60 C59 H59 118.7 . . ?
C55 C59 H59 118.7 . . ?
C59 C60 C58 118.50(16) . . ?
C59 C60 C61 115.57(15) . . ?
C58 C60 C61 125.87(16) . . ?
O8 C61 O7 126.25(17) . . ?
O8 C61 C60 118.24(17) . . ?
O7 C61 C60 115.15(16) . . ?
O5 C62 O6 125.67(18) . . ?
O5 C62 C63 119.93(18) . . ?
O6 C62 C63 114.31(17) . . ?
C65 C63 C64 119.16(17) 2_666 . ?
C65 C63 C62 119.21(16) 2_666 . ?
C64 C63 C62 121.51(16) . . ?
C65 C64 C63 119.39(17) . . ?
C65 C64 C66 119.12(16) . . ?
C63 C64 C66 121.33(16) . . ?
C63 C65 C64 121.42(17) 2_666 . ?
C63 C65 H65 119.3 2_666 . ?
C64 C65 H65 119.3 . . ?
O1 C66 O2 126.21(18) . . ?
O1 C66 C64 119.54(18) . . ?
O2 C66 C64 114.21(16) . . ?
O3 C67 O4 126.97(17) . . ?
O3 C67 C68 116.13(15) . . ?
O4 C67 C68 116.79(15) . . ?
C69 C68 C74 119.36(16) . . ?
C69 C68 C67 117.98(15) . . ?
C74 C68 C67 122.52(15) . . ?
C68 C69 C70 121.88(16) . . ?
C68 C69 H69 119.1 . . ?
C70 C69 H69 119.1 . . ?
C69 C70 C72 118.83(15) . . ?
C69 C70 C71 115.93(15) . . ?
C72 C70 C71 125.21(16) . . ?
O22 C71 O21 121.38(18) . . ?
O22 C71 C70 117.55(18) . . ?
O21 C71 C70 120.74(18) . . ?
O22 C71 Zn1 67.41(11) . 2_665 ?
O21 C71 Zn1 53.99(10) . 2_665 ?
C70 C71 Zn1 171.22(14) . 2_665 ?
C73 C72 C70 119.26(16) . . ?
C73 C72 C013 119.12(15) . . ?
C70 C72 C013 121.58(15) . . ?
C74 C73 C72 121.77(16) . . ?
C74 C73 H73 119.1 . . ?
C72 C73 H73 119.1 . . ?
C73 C74 C68 118.77(15) . . ?
C73 C74 C75 118.83(16) . . ?
C68 C74 C75 122.15(16) . . ?
O20 C75 O19 125.18(17) . . ?
O20 C75 C74 119.63(16) . . ?
O19 C75 C74 115.11(16) . . ?
O18 C76 O17 125.58(19) . . ?
O18 C76 C78 120.14(19) . . ?
O17 C76 C78 114.24(18) . . ?
C78 C77 C79 121.55(18) . 2_566 ?
C78 C77 H77 119.2 . . ?
C79 C77 H77 119.2 2_566 . ?
C77 C78 C79 119.30(17) . . ?
C77 C78 C76 119.38(17) . . ?
C79 C78 C76 121.22(17) . . ?
C77 C79 C78 119.14(17) 2_566 . ?
C77 C79 C80 119.31(17) 2_566 . ?
C78 C79 C80 121.54(17) . . ?
O14 C80 O13 124.9(2) . . ?
O14 C80 C79 119.2(2) . . ?
O13 C80 C79 115.85(18) . . ?
O15 C81 O16 125.90(17) . . ?
O15 C81 C58 116.89(16) . . ?
O16 C81 C58 117.19(16) . . ?
H25A O25 H25B 111.0 . . ?
H26A O26 H26B 100.2 . . ?
H27A O27 H27B 104.5 . . ?
H28A O28 H28B 102.3 . . ?
H29A O29 H29B 104.9 . . ?
C11 N2 C9 120.1(2) . . ?
C11 N2 C8 121.5(2) . . ?
C9 N2 C8 118.4(2) . . ?
C18 N3 C16 120.5(2) . . ?
C18 N3 C19 121.4(2) . . ?
C16 N3 C19 118.2(2) . . ?
N1 C1 C2 178.1(4) . . ?
C5 C2 C3 121.3(3) . . ?
C5 C2 C1 119.5(3) . . ?
C3 C2 C1 119.2(3) . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C6 C4 C3 120.2(3) . . ?
C6 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C2 C5 C7 119.4(3) . . ?
C2 C5 H5 120.3 . . ?
C7 C5 H5 120.3 . . ?
C4 C6 C7 121.1(3) . . ?
C4 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C5 119.4(3) . . ?
C6 C7 C8 120.7(2) . . ?
C5 C7 C8 119.9(2) . . ?
N2 C8 C7 110.5(2) . . ?
N2 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N2 C9 C10 120.6(2) . . ?
N2 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C13 120.8(2) . . ?
C9 C10 H10 119.6 . . ?
C13 C10 H10 119.6 . . ?
N2 C11 C12 121.0(2) . . ?
N2 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C10 C13 C12 117.0(2) . . ?
C10 C13 C14 120.8(2) . . ?
C12 C13 C14 122.2(2) . . ?
C15 C14 C17 116.9(2) . . ?
C15 C14 C13 120.8(2) . . ?
C17 C14 C13 122.3(2) . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N3 C16 C15 120.5(2) . . ?
N3 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C14 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C14 C17 H17 119.7 . . ?
N3 C18 C17 120.8(2) . . ?
N3 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C23 C19 N3 110.6(2) . . ?
C23 C19 H19A 109.5 . . ?
N3 C19 H19A 109.5 . . ?
C23 C19 H19B 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C82 C21 C22 121.0(3) . . ?
C82 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C25 118.5(3) . . ?
C21 C22 H22 120.8 . . ?
C25 C22 H22 120.8 . . ?
C24 C23 C82 119.0(3) . . ?
C24 C23 C19 120.5(2) . . ?
C82 C23 C19 120.5(3) . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C22 120.6(3) . . ?
C24 C25 C26 119.2(2) . . ?
C22 C25 C26 120.2(3) . . ?
N4 C26 C25 179.3(3) . . ?
C21 C82 C23 120.9(3) . . ?
C21 C82 H82 119.6 . . ?
C23 C82 H82 119.6 . . ?
C37 N6 C35 120.09(18) . . ?
C37 N6 C34 117.96(17) . . ?
C35 N6 C34 121.94(17) . . ?
C42 N7 C44 119.7(2) . . ?
C42 N7 C45 120.8(2) . . ?
C44 N7 C45 119.5(2) . . ?
N5 C27 C28 175.4(3) . . ?
C32 C28 C29 120.5(2) . . ?
C32 C28 C27 117.5(2) . . ?
C29 C28 C27 121.9(2) . . ?
C30 C29 C28 118.8(2) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 121.0(2) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C33 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C33 C31 H31 119.9 . . ?
C33 C32 C28 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C28 C32 H32 119.9 . . ?
C32 C33 C31 119.3(2) . . ?
C32 C33 C34 119.1(2) . . ?
C31 C33 C34 121.4(2) . . ?
C33 C34 N6 111.26(17) . . ?
C33 C34 H34A 109.4 . . ?
N6 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
N6 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
N6 C35 C36 121.00(19) . . ?
N6 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C39 120.56(19) . . ?
C35 C36 H36 119.7 . . ?
C39 C36 H36 119.7 . . ?
N6 C37 C38 120.57(19) . . ?
N6 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 120.97(19) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C36 116.75(19) . . ?
C38 C39 C40 121.60(18) . . ?
C36 C39 C40 121.64(18) . . ?
C41 C40 C43 117.3(2) . . ?
C41 C40 C39 121.19(19) . . ?
C43 C40 C39 121.55(19) . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
N7 C42 C41 121.4(2) . . ?
N7 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C40 120.3(2) . . ?
C44 C43 H43 119.9 . . ?
C40 C43 H43 119.9 . . ?
N7 C44 C43 121.2(2) . . ?
N7 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 N7 113.1(2) . . ?
C46 C45 H45A 109.0 . . ?
N7 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
N7 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C47 C46 C50 118.7(2) . . ?
C47 C46 C45 121.2(2) . . ?
C50 C46 C45 120.0(2) . . ?
C48 C47 C46 121.0(2) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 120.3(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C51 119.1(3) . . ?
C48 C49 H49 120.5 . . ?
C51 C49 H49 120.5 . . ?
C51 C50 C46 120.2(2) . . ?
C51 C50 H50 119.9 . . ?
C46 C50 H50 119.9 . . ?
C50 C51 C49 120.7(2) . . ?
C50 C51 C52 119.2(3) . . ?
C49 C51 C52 120.2(3) . . ?
N8 C52 C51 178.8(3) . . ?

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
Zn4 O23 C013 O24 9.8(3) 2_565 . . . ?
Zn4 O23 C013 C72 -172.45(13) 2_565 . . . ?
Zn2 O24 C013 O23 -10.9(4) 2_565 . . . ?
Zn2 O24 C013 C72 171.37(16) 2_565 . . . ?
Zn1 O10 C53 O9 20.1(3) 2_676 . . . ?
Zn1 O10 C53 C55 -160.29(14) 2_676 . . . ?
Zn3 O9 C53 O10 -3.3(4) 2_676 . . . ?
Zn3 O9 C53 C55 177.14(15) 2_676 . . . ?
Zn4 O12 C54 O11 -2.7(2) 2_576 . . . ?
Zn4 O12 C54 C56 170.03(13) 2_576 . . . ?
O10 C53 C55 C59 -170.90(17) . . . . ?
O9 C53 C55 C59 8.7(2) . . . . ?
O10 C53 C55 C56 10.6(3) . . . . ?
O9 C53 C55 C56 -169.74(17) . . . . ?
C59 C55 C56 C57 1.1(3) . . . . ?
C53 C55 C56 C57 179.57(16) . . . . ?
C59 C55 C56 C54 -176.34(17) . . . . ?
C53 C55 C56 C54 2.1(3) . . . . ?
O11 C54 C56 C57 66.8(2) . . . . ?
O12 C54 C56 C57 -106.3(2) . . . . ?
O11 C54 C56 C55 -115.7(2) . . . . ?
O12 C54 C56 C55 71.2(2) . . . . ?
C55 C56 C57 C58 -2.6(3) . . . . ?
C54 C56 C57 C58 175.17(17) . . . . ?
C56 C57 C58 C60 1.4(3) . . . . ?
C56 C57 C58 C81 -177.92(17) . . . . ?
C56 C55 C59 C60 1.4(3) . . . . ?
C53 C55 C59 C60 -177.12(16) . . . . ?
C55 C59 C60 C58 -2.5(3) . . . . ?
C55 C59 C60 C61 175.11(17) . . . . ?
C57 C58 C60 C59 1.1(3) . . . . ?
C81 C58 C60 C59 -179.56(16) . . . . ?
C57 C58 C60 C61 -176.30(17) . . . . ?
C81 C58 C60 C61 3.0(3) . . . . ?
Zn3 O7 C61 O8 8.1(3) . . . . ?
Zn3 O7 C61 C60 -164.71(12) . . . . ?
C59 C60 C61 O8 -82.0(2) . . . . ?
C58 C60 C61 O8 95.5(2) . . . . ?
C59 C60 C61 O7 91.4(2) . . . . ?
C58 C60 C61 O7 -91.1(2) . . . . ?
Zn3 O6 C62 O5 16.1(3) . . . . ?
Zn3 O6 C62 C63 -167.30(12) . . . . ?
O5 C62 C63 C65 43.5(3) . . . 2_666 ?
O6 C62 C63 C65 -133.33(19) . . . 2_666 ?
O5 C62 C63 C64 -140.5(2) . . . . ?
O6 C62 C63 C64 42.7(3) . . . . ?
C65 C63 C64 C65 2.0(3) 2_666 . . . ?
C62 C63 C64 C65 -174.03(18) . . . . ?
C65 C63 C64 C66 -173.36(18) 2_666 . . . ?
C62 C63 C64 C66 10.6(3) . . . . ?
C63 C64 C65 C63 -2.1(3) . . . 2_666 ?
C66 C64 C65 C63 173.42(18) . . . 2_666 ?
Zn1 O2 C66 O1 23.5(3) . . . . ?
Zn1 O2 C66 C64 -158.83(12) . . . . ?
C65 C64 C66 O1 46.6(3) . . . . ?
C63 C64 C66 O1 -138.0(2) . . . . ?
C65 C64 C66 O2 -131.20(19) . . . . ?
C63 C64 C66 O2 44.2(3) . . . . ?
Zn1 O3 C67 O4 -10.7(3) . . . . ?
Zn1 O3 C67 C68 165.09(14) . . . . ?
Zn3 O4 C67 O3 -31.5(3) . . . . ?
Zn3 O4 C67 C68 152.74(13) . . . . ?
O3 C67 C68 C69 -34.7(2) . . . . ?
O4 C67 C68 C69 141.58(18) . . . . ?
O3 C67 C68 C74 149.60(17) . . . . ?
O4 C67 C68 C74 -34.1(2) . . . . ?
C74 C68 C69 C70 1.3(3) . . . . ?
C67 C68 C69 C70 -174.57(16) . . . . ?
C68 C69 C70 C72 1.7(3) . . . . ?
C68 C69 C70 C71 -176.68(17) . . . . ?
Zn1 O22 C71 O21 1.4(2) 2_665 . . . ?
Zn1 O22 C71 C70 -171.99(16) 2_665 . . . ?
Zn1 O21 C71 O22 -1.6(2) 2_665 . . . ?
Zn1 O21 C71 C70 171.58(15) 2_665 . . . ?
C69 C70 C71 O22 65.6(2) . . . . ?
C72 C70 C71 O22 -112.7(2) . . . . ?
C69 C70 C71 O21 -107.9(2) . . . . ?
C72 C70 C71 O21 73.9(3) . . . . ?
C69 C70 C72 C73 -2.1(3) . . . . ?
C71 C70 C72 C73 176.03(17) . . . . ?
C69 C70 C72 C013 -179.84(16) . . . . ?
C71 C70 C72 C013 -1.7(3) . . . . ?
O23 C013 C72 C73 -160.62(17) . . . . ?
O24 C013 C72 C73 17.4(2) . . . . ?
O23 C013 C72 C70 17.1(3) . . . . ?
O24 C013 C72 C70 -164.94(17) . . . . ?
C70 C72 C73 C74 -0.3(3) . . . . ?
C013 C72 C73 C74 177.44(16) . . . . ?
C72 C73 C74 C68 3.3(3) . . . . ?
C72 C73 C74 C75 -171.13(16) . . . . ?
C69 C68 C74 C73 -3.7(3) . . . . ?
C67 C68 C74 C73 171.97(16) . . . . ?
C69 C68 C74 C75 170.49(16) . . . . ?
C67 C68 C74 C75 -13.8(3) . . . . ?
Zn2 O19 C75 O20 0.7(3) . . . . ?
Zn2 O19 C75 C74 177.46(12) . . . . ?
C73 C74 C75 O20 129.1(2) . . . . ?
C68 C74 C75 O20 -45.1(3) . . . . ?
C73 C74 C75 O19 -47.8(2) . . . . ?
C68 C74 C75 O19 137.99(18) . . . . ?
Zn2 O17 C76 O18 18.7(3) . . . . ?
Zn2 O17 C76 C78 -163.35(12) . . . . ?
C79 C77 C78 C79 -1.0(3) 2_566 . . . ?
C79 C77 C78 C76 175.47(19) 2_566 . . . ?
O18 C76 C78 C77 58.2(3) . . . . ?
O17 C76 C78 C77 -119.8(2) . . . . ?
O18 C76 C78 C79 -125.4(2) . . . . ?
O17 C76 C78 C79 56.6(3) . . . . ?
C77 C78 C79 C77 1.0(3) . . . 2_566 ?
C76 C78 C79 C77 -175.42(18) . . . 2_566 ?
C77 C78 C79 C80 -177.67(19) . . . . ?
C76 C78 C79 C80 5.9(3) . . . . ?
Zn4 O13 C80 O14 17.7(3) . . . . ?
Zn4 O13 C80 C79 -163.58(13) . . . . ?
C77 C79 C80 O14 36.0(3) 2_566 . . . ?
C78 C79 C80 O14 -145.3(3) . . . . ?
C77 C79 C80 O13 -142.8(2) 2_566 . . . ?
C78 C79 C80 O13 35.9(3) . . . . ?
Zn4 O15 C81 O16 4.7(4) . . . . ?
Zn4 O15 C81 C58 -177.28(19) . . . . ?
Zn2 O16 C81 O15 -14.8(3) . . . . ?
Zn2 O16 C81 C58 167.22(13) . . . . ?
C57 C58 C81 O15 -7.8(3) . . . . ?
C60 C58 C81 O15 172.82(18) . . . . ?
C57 C58 C81 O16 170.36(17) . . . . ?
C60 C58 C81 O16 -9.0(3) . . . . ?
C5 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C3 C4 178.9(3) . . . . ?
C2 C3 C4 C6 -1.0(5) . . . . ?
C3 C2 C5 C7 0.5(4) . . . . ?
C1 C2 C5 C7 -177.9(3) . . . . ?
C3 C4 C6 C7 0.4(5) . . . . ?
C4 C6 C7 C5 0.6(4) . . . . ?
C4 C6 C7 C8 -176.9(3) . . . . ?
C2 C5 C7 C6 -1.0(4) . . . . ?
C2 C5 C7 C8 176.4(2) . . . . ?
C11 N2 C8 C7 126.4(2) . . . . ?
C9 N2 C8 C7 -54.1(3) . . . . ?
C6 C7 C8 N2 112.1(3) . . . . ?
C5 C7 C8 N2 -65.3(3) . . . . ?
C11 N2 C9 C10 -1.5(3) . . . . ?
C8 N2 C9 C10 179.0(2) . . . . ?
N2 C9 C10 C13 0.3(3) . . . . ?
C9 N2 C11 C12 1.4(4) . . . . ?
C8 N2 C11 C12 -179.1(2) . . . . ?
N2 C11 C12 C13 -0.1(4) . . . . ?
C9 C10 C13 C12 0.9(3) . . . . ?
C9 C10 C13 C14 -179.9(2) . . . . ?
C11 C12 C13 C10 -1.0(4) . . . . ?
C11 C12 C13 C14 179.8(2) . . . . ?
C10 C13 C14 C15 1.5(3) . . . . ?
C12 C13 C14 C15 -179.4(2) . . . . ?
C10 C13 C14 C17 -178.9(2) . . . . ?
C12 C13 C14 C17 0.3(3) . . . . ?
C17 C14 C15 C16 -2.3(3) . . . . ?
C13 C14 C15 C16 177.3(2) . . . . ?
C18 N3 C16 C15 2.8(3) . . . . ?
C19 N3 C16 C15 -177.2(2) . . . . ?
C14 C15 C16 N3 0.1(3) . . . . ?
C15 C14 C17 C18 1.8(3) . . . . ?
C13 C14 C17 C18 -177.8(2) . . . . ?
C16 N3 C18 C17 -3.3(4) . . . . ?
C19 N3 C18 C17 176.7(2) . . . . ?
C14 C17 C18 N3 1.0(4) . . . . ?
C18 N3 C19 C23 -124.4(2) . . . . ?
C16 N3 C19 C23 55.6(3) . . . . ?
C82 C21 C22 C25 -1.1(5) . . . . ?
N3 C19 C23 C24 82.6(3) . . . . ?
N3 C19 C23 C82 -94.7(3) . . . . ?
C82 C23 C24 C25 0.1(4) . . . . ?
C19 C23 C24 C25 -177.2(2) . . . . ?
C23 C24 C25 C22 0.5(4) . . . . ?
C23 C24 C25 C26 179.3(2) . . . . ?
C21 C22 C25 C24 0.0(4) . . . . ?
C21 C22 C25 C26 -178.8(3) . . . . ?
C22 C21 C82 C23 1.7(5) . . . . ?
C24 C23 C82 C21 -1.2(4) . . . . ?
C19 C23 C82 C21 176.1(3) . . . . ?
C32 C28 C29 C30 -0.4(4) . . . . ?
C27 C28 C29 C30 176.4(2) . . . . ?
C28 C29 C30 C31 -1.1(4) . . . . ?
C29 C30 C31 C33 0.8(4) . . . . ?
C29 C28 C32 C33 2.3(3) . . . . ?
C27 C28 C32 C33 -174.6(2) . . . . ?
C28 C32 C33 C31 -2.6(3) . . . . ?
C28 C32 C33 C34 172.7(2) . . . . ?
C30 C31 C33 C32 1.0(4) . . . . ?
C30 C31 C33 C34 -174.2(2) . . . . ?
C32 C33 C34 N6 -71.7(3) . . . . ?
C31 C33 C34 N6 103.5(2) . . . . ?
C37 N6 C34 C33 160.79(19) . . . . ?
C35 N6 C34 C33 -20.0(3) . . . . ?
C37 N6 C35 C36 -2.3(3) . . . . ?
C34 N6 C35 C36 178.5(2) . . . . ?
N6 C35 C36 C39 0.6(3) . . . . ?
C35 N6 C37 C38 1.6(3) . . . . ?
C34 N6 C37 C38 -179.2(2) . . . . ?
N6 C37 C38 C39 0.7(3) . . . . ?
C37 C38 C39 C36 -2.2(3) . . . . ?
C37 C38 C39 C40 176.4(2) . . . . ?
C35 C36 C39 C38 1.6(3) . . . . ?
C35 C36 C39 C40 -177.1(2) . . . . ?
C38 C39 C40 C41 159.4(2) . . . . ?
C36 C39 C40 C41 -22.0(3) . . . . ?
C38 C39 C40 C43 -21.1(3) . . . . ?
C36 C39 C40 C43 157.5(2) . . . . ?
C43 C40 C41 C42 0.0(4) . . . . ?
C39 C40 C41 C42 179.5(2) . . . . ?
C44 N7 C42 C41 0.4(4) . . . . ?
C45 N7 C42 C41 178.7(2) . . . . ?
C40 C41 C42 N7 -0.3(4) . . . . ?
C41 C40 C43 C44 0.2(4) . . . . ?
C39 C40 C43 C44 -179.3(2) . . . . ?
C42 N7 C44 C43 -0.2(4) . . . . ?
C45 N7 C44 C43 -178.5(2) . . . . ?
C40 C43 C44 N7 -0.1(4) . . . . ?
C42 N7 C45 C46 128.3(2) . . . . ?
C44 N7 C45 C46 -53.4(3) . . . . ?
N7 C45 C46 C47 -70.0(3) . . . . ?
N7 C45 C46 C50 111.4(2) . . . . ?
C50 C46 C47 C48 0.1(3) . . . . ?
C45 C46 C47 C48 -178.4(2) . . . . ?
C46 C47 C48 C49 0.3(4) . . . . ?
C47 C48 C49 C51 -0.7(4) . . . . ?
C47 C46 C50 C51 -0.2(3) . . . . ?
C45 C46 C50 C51 178.4(2) . . . . ?
C46 C50 C51 C49 -0.2(4) . . . . ?
C46 C50 C51 C52 179.3(2) . . . . ?
C48 C49 C51 C50 0.7(4) . . . . ?
C48 C49 C51 C52 -178.9(2) . . . . ?

_refine_diff_density_max         1.048
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.049



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2059343'
loop_
_audit_author_name
_audit_author_address
Zou
;Jilin University
China
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H56 N8 O29 Zn4'
_chemical_formula_weight         1878.82

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5797(7)
_cell_length_b                   16.7473(8)
_cell_length_c                   16.9714(8)
_cell_angle_alpha                114.109(2)
_cell_angle_beta                 100.262(2)
_cell_angle_gamma                101.279(2)
_cell_volume                     3795.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.345
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42805
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.219
_diffrn_reflns_theta_max         25.381
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13913
_reflns_number_gt                11233
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+3.4049P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13913
_refine_ls_number_parameters     1114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.59057(2) 0.62891(2) 0.26868(2) 0.01729(7) Uani 1 1 d . . . . .
Zn2 Zn 0.07202(2) 0.62219(2) 0.25775(2) 0.01619(7) Uani 1 1 d . . . . .
Zn3 Zn 0.42093(2) 0.73359(2) 0.36630(2) 0.01717(7) Uani 1 1 d . . . . .
Zn4 Zn 0.09172(2) 1.26723(2) 0.63360(2) 0.01715(7) Uani 1 1 d . . . . .
O1 O 0.50266(15) 0.44930(14) 0.26790(13) 0.0420(5) Uani 1 1 d . . . . .
O2 O 0.58988(11) 0.59315(13) 0.36406(12) 0.0298(4) Uani 1 1 d . . . . .
O3 O 0.46490(11) 0.57613(13) 0.18781(12) 0.0312(4) Uani 1 1 d . . . . .
O4 O 0.37782(12) 0.66722(12) 0.23381(11) 0.0333(4) Uani 1 1 d . . . . .
O5 O 0.50551(19) 0.73461(15) 0.54113(15) 0.0599(7) Uani 1 1 d . . . . .
O6 O 0.42634(12) 0.63647(13) 0.39890(13) 0.0328(4) Uani 1 1 d . . . . .
O7 O 0.34280(12) 0.80171(12) 0.42281(12) 0.0292(4) Uani 1 1 d . . . . .
O8 O 0.32347(15) 0.84951(14) 0.31834(13) 0.0422(5) Uani 1 1 d . . . . .
O9 O 0.45873(11) 1.17685(12) 0.59573(13) 0.0376(5) Uani 1 1 d . . . . .
O10 O 0.36187(12) 1.23623(12) 0.66642(13) 0.0375(5) Uani 1 1 d . . . . .
O11 O 0.14192(16) 1.13727(15) 0.65967(15) 0.0485(6) Uani 1 1 d . . . . .
O12 O 0.16808(13) 1.19860(13) 0.57139(13) 0.0353(5) Uani 1 1 d . . . . .
O13 O -0.0176(3) 0.72741(18) 0.54116(17) 0.0964(12) Uani 1 1 d . . . . .
O14 O -0.08649(12) 0.63282(13) 0.39760(13) 0.0327(4) Uani 1 1 d . . . . .
O15 O -0.03329(18) 0.44862(16) 0.26109(14) 0.0614(7) Uani 1 1 d . . . . .
O16 O 0.07055(12) 0.58354(13) 0.34958(12) 0.0316(4) Uani 1 1 d . . . . .
O17 O 0.13398(11) 0.75471(12) 0.33016(13) 0.0342(5) Uani 1 1 d . . . . .
O18 O 0.03392(11) 0.80971(13) 0.39843(13) 0.0375(5) Uani 1 1 d . . . . .
O19 O 0.12872(11) 0.59033(13) 0.16093(12) 0.0298(4) Uani 1 1 d . . . . .
O20 O 0.21961(14) 0.53100(16) 0.22167(13) 0.0461(5) Uani 1 1 d . . . . .
O21 O 0.33218(14) 0.44727(15) -0.20218(13) 0.0420(5) Uani 1 1 d . . . . .
O22 O 0.36180(16) 0.35325(16) -0.15146(15) 0.0537(6) Uani 1 1 d . . . . .
O23 O 0.14680(12) 0.34069(13) -0.23489(11) 0.0329(4) Uani 1 1 d . . . . .
O24 O 0.04698(11) 0.40462(14) -0.17421(12) 0.0363(5) Uani 1 1 d . . . . .
C53 C 0.38274(15) 1.17316(16) 0.61089(16) 0.0212(5) Uani 1 1 d . . . . .
C54 C 0.31021(15) 1.08136(15) 0.55548(15) 0.0189(5) Uani 1 1 d . . . . .
C55 C 0.21755(15) 1.06834(16) 0.55284(16) 0.0199(5) Uani 1 1 d . . . . .
C56 C 0.15664(15) 0.98105(16) 0.49903(16) 0.0230(5) Uani 1 1 d . . . . .
H56 H 0.095811 0.971506 0.499070 0.028 Uiso 1 1 calc R U . . .
C57 C 0.18274(15) 0.90734(16) 0.44511(16) 0.0200(5) Uani 1 1 d . . . . .
C58 C 0.33638(15) 1.00719(16) 0.50276(16) 0.0207(5) Uani 1 1 d . . . . .
H58 H 0.397848 1.015835 0.505445 0.025 Uiso 1 1 calc R U . . .
C59 C 0.27499(15) 0.92072(16) 0.44626(16) 0.0190(5) Uani 1 1 d . . . . .
C60 C 0.31430(15) 0.84996(16) 0.38826(17) 0.0219(5) Uani 1 1 d . . . . .
C61 C 0.47573(18) 0.65744(18) 0.47744(18) 0.0286(6) Uani 1 1 d . . . . .
C62 C 0.49214(16) 0.57711(17) 0.48963(17) 0.0225(5) Uani 1 1 d . . . . .
C63 C 0.51238(15) 0.50686(17) 0.42328(16) 0.0222(5) Uani 1 1 d . . . . .
C64 C 0.48116(16) 0.56981(17) 0.56599(17) 0.0243(5) Uani 1 1 d . . . . .
H64 H 0.469196 0.617374 0.611030 0.029 Uiso 1 1 calc R U . . .
C65 C 0.53488(17) 0.51553(18) 0.34376(17) 0.0262(6) Uani 1 1 d . . . . .
C66 C 0.39360(15) 0.59873(16) 0.17904(15) 0.0197(5) Uani 1 1 d . . . . .
C67 C 0.32107(15) 0.54003(16) 0.09005(15) 0.0176(5) Uani 1 1 d . . . . .
C68 C 0.34911(15) 0.50329(16) 0.01359(15) 0.0198(5) Uani 1 1 d . . . . .
H68 H 0.411107 0.511174 0.019603 0.024 Uiso 1 1 calc R U . . .
C69 C 0.28715(15) 0.45480(16) -0.07221(15) 0.0188(5) Uani 1 1 d . . . . .
C70 C 0.32714(16) 0.41421(19) -0.14855(17) 0.0291(6) Uani 1 1 d . . . . .
C71 C 0.19432(14) 0.44469(15) -0.08092(15) 0.0171(5) Uani 1 1 d . . . . .
C72 C 0.12378(15) 0.39257(16) -0.17152(15) 0.0191(5) Uani 1 1 d . . . . .
C73 C 0.16624(15) 0.48098(16) -0.00362(15) 0.0194(5) Uani 1 1 d . . . . .
H73 H 0.104431 0.474568 -0.009598 0.023 Uiso 1 1 calc R U . . .
C74 C 0.22769(15) 0.52641(16) 0.08205(15) 0.0188(5) Uani 1 1 d . . . . .
C75 C 0.19134(15) 0.55178(17) 0.16277(16) 0.0227(5) Uani 1 1 d . . . . .
C76 C 0.01196(18) 0.51106(19) 0.33542(18) 0.0296(6) Uani 1 1 d . . . . .
C77 C 0.00247(16) 0.50488(17) 0.41995(17) 0.0237(5) Uani 1 1 d . . . . .
C78 C -0.01854(16) 0.57331(18) 0.48785(17) 0.0250(5) Uani 1 1 d . . . . .
C79 C -0.02019(16) 0.56765(18) 0.56707(17) 0.0263(6) Uani 1 1 d . . . . .
H79 H -0.033496 0.613613 0.612527 0.032 Uiso 1 1 calc R U . . .
C80 C -0.0413(2) 0.6517(2) 0.4758(2) 0.0359(7) Uani 1 1 d . . . . .
C81 C 0.11138(15) 0.81605(16) 0.38698(16) 0.0219(5) Uani 1 1 d . . . . .
C82 C 0.17545(15) 1.14149(17) 0.60127(16) 0.0227(5) Uani 1 1 d . . . . .
O25 O 0.31372(16) 0.39703(15) 0.19091(17) 0.0529(6) Uani 1 1 d G . . . .
H25A H 0.371026 0.415162 0.215756 0.079 Uiso 1 1 d G U . . .
H25B H 0.298228 0.445975 0.207049 0.079 Uiso 1 1 d G U . . .
O26 O 0.23828(17) 0.55265(18) -0.25726(18) 0.0640(7) Uani 1 1 d G . . . .
H26A H 0.260703 0.514213 -0.247143 0.096 Uiso 1 1 d G U . . .
H26B H 0.180854 0.527084 -0.275924 0.096 Uiso 1 1 d G U . . .
O27 O -0.0038(3) 0.7186(3) 0.8181(3) 0.1616(19) Uani 1 1 d . . . . .
H27A H -0.046833 0.705221 0.839983 0.242 Uiso 1 1 d R U . . .
H27B H 0.010327 0.669001 0.796673 0.242 Uiso 1 1 d R U . . .
O28 O -0.0244(4) 0.8082(3) 0.7162(3) 0.161(2) Uani 1 1 d . . . . .
H28A H -0.021684 0.787861 0.662155 0.242 Uiso 1 1 d R U . . .
H28B H 0.005496 0.781291 0.738445 0.242 Uiso 1 1 d R U . . .
O29 O 0.1401(2) 0.2732(2) 0.0924(2) 0.1079(12) Uani 1 1 d . . . . .
H29A H 0.193258 0.296160 0.129416 0.162 Uiso 1 1 d R U . . .
H29B H 0.119008 0.210170 0.064986 0.162 Uiso 1 1 d R U . . .
N0AA N 0.8973(3) -0.0911(3) -0.0872(3) 0.1002(14) Uani 1 1 d . . . . .
N1AA N 0.87483(17) 0.28926(17) -0.04053(18) 0.0430(6) Uani 1 1 d . . . . .
N3 N 0.42928(19) 0.27828(18) -0.01814(18) 0.0451(6) Uani 1 1 d . . . . .
N4 N 0.2293(2) -0.0852(3) -0.0012(3) 0.0775(10) Uani 1 1 d . . . . .
C1 C 0.9179(3) -0.0357(3) -0.1088(3) 0.0704(11) Uani 1 1 d . . . . .
C2 C 0.9557(2) 0.0108(3) -0.2202(3) 0.0628(10) Uani 1 1 d . . . . .
H2 H 0.951302 -0.049549 -0.257876 0.075 Uiso 1 1 calc R U . . .
C3 C 0.9766(3) 0.0787(3) -0.2469(3) 0.0674(11) Uani 1 1 d . . . . .
H3 H 0.986864 0.063992 -0.302770 0.081 Uiso 1 1 calc R U . . .
C4 C 0.9820(2) 0.1676(3) -0.1907(3) 0.0569(9) Uani 1 1 d . . . . .
H4 H 0.996054 0.212569 -0.209066 0.068 Uiso 1 1 calc R U . . .
C5 C 0.9415(2) 0.0350(3) -0.1360(3) 0.0541(9) Uani 1 1 d . . . . .
C6 C 0.9476(2) 0.1243(2) -0.0792(2) 0.0513(9) Uani 1 1 d . . . . .
H6 H 0.938737 0.139505 -0.022705 0.062 Uiso 1 1 calc R U . . .
C7 C 0.9669(2) 0.1911(2) -0.1073(2) 0.0470(8) Uani 1 1 d . . . . .
C8 C 0.9681(2) 0.2870(2) -0.0493(2) 0.0522(9) Uani 1 1 d . . . . .
H8A H 1.010465 0.310348 0.009962 0.063 Uiso 1 1 calc R U . . .
H8B H 0.988831 0.325958 -0.075719 0.063 Uiso 1 1 calc R U . . .
C9 C 0.8052(2) 0.2531(2) -0.1165(2) 0.0389(7) Uani 1 1 d . . . . .
H9 H 0.816353 0.228625 -0.172302 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7185(2) 0.2521(2) -0.11222(19) 0.0377(7) Uani 1 1 d . . . . .
H10 H 0.671023 0.226354 -0.165300 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8596(2) 0.3265(2) 0.0402(2) 0.0535(9) Uani 1 1 d . . . . .
H11 H 0.908408 0.352431 0.092196 0.064 Uiso 1 1 calc R U . . .
C12 C 0.7741(2) 0.3273(2) 0.0476(2) 0.0510(8) Uani 1 1 d . . . . .
H12 H 0.764942 0.353458 0.104190 0.061 Uiso 1 1 calc R U . . .
C13 C 0.7000(2) 0.28873(19) -0.03003(19) 0.0376(7) Uani 1 1 d . . . . .
C14 C 0.6061(2) 0.28766(19) -0.02515(19) 0.0381(7) Uani 1 1 d . . . . .
C15 C 0.5338(2) 0.2481(2) -0.1030(2) 0.0402(7) Uani 1 1 d . . . . .
H15 H 0.544778 0.224126 -0.158971 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4466(2) 0.2438(2) -0.0986(2) 0.0445(8) Uani 1 1 d . . . . .
H16 H 0.398709 0.216940 -0.151480 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5860(2) 0.3256(2) 0.0570(2) 0.0477(8) Uani 1 1 d . . . . .
H17 H 0.632863 0.354420 0.110762 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4981(2) 0.3205(2) 0.0585(2) 0.0505(8) Uani 1 1 d . . . . .
H18 H 0.485593 0.346627 0.113523 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3317(2) 0.2681(3) -0.0166(3) 0.0578(9) Uani 1 1 d . . . . .
H19A H 0.329178 0.291987 0.045209 0.069 Uiso 1 1 calc R U . . .
H19B H 0.306493 0.303080 -0.043048 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2760(2) 0.1691(2) -0.0685(2) 0.0466(8) Uani 1 1 d . . . . .
C21 C 0.2275(2) 0.1330(3) -0.1581(3) 0.0604(10) Uani 1 1 d . . . . .
H21 H 0.226676 0.171213 -0.185318 0.072 Uiso 1 1 calc R U . . .
C22 C 0.1807(3) 0.0414(3) -0.2073(3) 0.0682(11) Uani 1 1 d . . . . .
H22 H 0.149653 0.017975 -0.267893 0.082 Uiso 1 1 calc R U . . .
C23 C 0.1791(2) -0.0163(3) -0.1683(3) 0.0640(10) Uani 1 1 d . . . . .
H23 H 0.146761 -0.078296 -0.201661 0.077 Uiso 1 1 calc R U . . .
C24 C 0.2752(2) 0.1120(2) -0.0285(2) 0.0472(8) Uani 1 1 d . . . . .
H24 H 0.307390 0.135480 0.031820 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2269(2) 0.0201(3) -0.0777(2) 0.0502(8) Uani 1 1 d . . . . .
C26 C 0.2276(2) -0.0390(3) -0.0350(3) 0.0592(10) Uani 1 1 d . . . . .
N5 N 0.4376(2) 0.1947(2) 0.16444(19) 0.0652(9) Uani 1 1 d . . . . .
N6 N 0.75581(14) 0.42803(16) 0.50634(15) 0.0309(5) Uani 1 1 d . . . . .
N7 N 0.71332(17) 0.87263(17) 0.67457(17) 0.0410(6) Uani 1 1 d . . . . .
N8 N 0.4899(3) 1.0848(3) 0.9723(3) 0.0899(12) Uani 1 1 d . . . . .
C27 C 0.5127(2) 0.2030(2) 0.1923(2) 0.0457(8) Uani 1 1 d . . . . .
C28 C 0.60786(19) 0.2198(2) 0.2331(2) 0.0376(7) Uani 1 1 d . . . . .
C29 C 0.6696(2) 0.2043(2) 0.1827(2) 0.0486(8) Uani 1 1 d . . . . .
H29 H 0.649927 0.179209 0.120186 0.058 Uiso 1 1 calc R U . . .
C30 C 0.7606(2) 0.2269(3) 0.2272(2) 0.0563(9) Uani 1 1 d . . . . .
H30 H 0.802675 0.216313 0.194414 0.068 Uiso 1 1 calc R U . . .
C31 C 0.63672(19) 0.25619(19) 0.32615(19) 0.0345(6) Uani 1 1 d . . . . .
H31 H 0.594366 0.263701 0.358842 0.041 Uiso 1 1 calc R U . . .
C32 C 0.72858(19) 0.2813(2) 0.3703(2) 0.0375(7) Uani 1 1 d . . . . .
C33 C 0.7900(2) 0.2652(2) 0.3200(2) 0.0502(8) Uani 1 1 d . . . . .
H33 H 0.851725 0.280376 0.349146 0.060 Uiso 1 1 calc R U . . .
C34 C 0.7598(2) 0.3312(2) 0.4716(2) 0.0414(7) Uani 1 1 d . . . . .
H34A H 0.721277 0.299061 0.495035 0.050 Uiso 1 1 calc R U . . .
H34B H 0.822019 0.331553 0.492900 0.050 Uiso 1 1 calc R U . . .
C35 C 0.75371(17) 0.4712(2) 0.45421(19) 0.0341(6) Uani 1 1 d . . . . .
H35 H 0.756129 0.440837 0.395320 0.041 Uiso 1 1 calc R U . . .
C36 C 0.74812(17) 0.5586(2) 0.48643(18) 0.0336(6) Uani 1 1 d . . . . .
H36 H 0.746402 0.586814 0.449280 0.040 Uiso 1 1 calc R U . . .
C37 C 0.75563(17) 0.4727(2) 0.59257(18) 0.0335(6) Uani 1 1 d . . . . .
H37 H 0.759115 0.443578 0.628935 0.040 Uiso 1 1 calc R U . . .
C38 C 0.75038(19) 0.5602(2) 0.62717(19) 0.0360(7) Uani 1 1 d . . . . .
H38 H 0.750414 0.590069 0.686966 0.043 Uiso 1 1 calc R U . . .
C39 C 0.74496(16) 0.60568(19) 0.57443(18) 0.0299(6) Uani 1 1 d . . . . .
C40 C 0.73442(17) 0.6992(2) 0.60991(18) 0.0329(6) Uani 1 1 d . . . . .
C41 C 0.7574(2) 0.7554(2) 0.5707(2) 0.0451(8) Uani 1 1 d . . . . .
H41 H 0.780361 0.734948 0.521486 0.054 Uiso 1 1 calc R U . . .
C42 C 0.7464(2) 0.8408(2) 0.6042(2) 0.0470(8) Uani 1 1 d . . . . .
H42 H 0.762358 0.877802 0.577341 0.056 Uiso 1 1 calc R U . . .
C43 C 0.7006(2) 0.7339(2) 0.6832(2) 0.0429(7) Uani 1 1 d . . . . .
H43 H 0.684753 0.698552 0.711638 0.052 Uiso 1 1 calc R U . . .
C44 C 0.6906(2) 0.8193(2) 0.7137(2) 0.0485(8) Uani 1 1 d . . . . .
H44 H 0.667450 0.841336 0.762675 0.058 Uiso 1 1 calc R U . . .
C45 C 0.7033(2) 0.9672(2) 0.7114(2) 0.0526(9) Uani 1 1 d . . . . .
H45A H 0.747777 1.005195 0.770065 0.063 Uiso 1 1 calc R U . . .
H45B H 0.716830 0.993389 0.671880 0.063 Uiso 1 1 calc R U . . .
C46 C 0.6098(2) 0.9690(2) 0.7205(2) 0.0415(7) Uani 1 1 d . . . . .
C47 C 0.5353(2) 0.9340(2) 0.6450(2) 0.0478(8) Uani 1 1 d . . . . .
H47 H 0.543041 0.907423 0.587773 0.057 Uiso 1 1 calc R U . . .
C48 C 0.4494(2) 0.9381(2) 0.6538(2) 0.0528(9) Uani 1 1 d . . . . .
H48 H 0.399932 0.914241 0.602697 0.063 Uiso 1 1 calc R U . . .
C49 C 0.4369(2) 0.9774(2) 0.7381(2) 0.0531(9) Uani 1 1 d . . . . .
H49 H 0.379412 0.980786 0.744101 0.064 Uiso 1 1 calc R U . . .
C50 C 0.5968(2) 1.0080(2) 0.8050(2) 0.0455(8) Uani 1 1 d . . . . .
H50 H 0.646130 1.031949 0.856357 0.055 Uiso 1 1 calc R U . . .
C51 C 0.5104(2) 1.0116(2) 0.8135(2) 0.0458(8) Uani 1 1 d . . . . .
C52 C 0.4986(3) 1.0517(3) 0.9023(3) 0.0614(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.9427(17) . ?
Zn1 O3 1.9680(16) . ?
Zn1 O10 1.9712(18) 2_676 ?
Zn1 O21 2.064(2) 2_665 ?
Zn1 O22 2.350(2) 2_665 ?
Zn1 C70 2.532(2) 2_665 ?
Zn2 O16 1.9181(17) . ?
Zn2 O19 1.9365(16) . ?
Zn2 O24 1.9664(16) 2_565 ?
Zn2 O17 1.9695(17) . ?
Zn3 O6 1.9316(17) . ?
Zn3 O7 1.9412(17) . ?
Zn3 O9 1.9647(17) 2_676 ?
Zn3 O4 1.9673(17) . ?
Zn4 O12 1.9601(18) . ?
Zn4 O18 1.9620(17) 2_576 ?
Zn4 O14 1.9624(18) 2_576 ?
Zn4 O23 1.9730(17) 1_566 ?
O1 C65 1.235(3) . ?
O2 C65 1.279(3) . ?
O3 C66 1.245(3) . ?
O4 C66 1.249(3) . ?
O5 C61 1.224(3) . ?
O6 C61 1.280(3) . ?
O7 C60 1.276(3) . ?
O8 C60 1.217(3) . ?
O9 C53 1.251(3) . ?
O10 C53 1.241(3) . ?
O11 C82 1.220(3) . ?
O12 C82 1.266(3) . ?
O13 C80 1.223(4) . ?
O14 C80 1.263(3) . ?
O15 C76 1.224(3) . ?
O16 C76 1.271(3) . ?
O17 C81 1.250(3) . ?
O18 C81 1.247(3) . ?
O19 C75 1.273(3) . ?
O20 C75 1.225(3) . ?
O21 C70 1.249(3) . ?
O22 C70 1.233(3) . ?
O23 C72 1.239(3) . ?
O24 C72 1.248(3) . ?
C53 C54 1.512(3) . ?
C54 C58 1.389(3) . ?
C54 C55 1.407(3) . ?
C55 C56 1.389(3) . ?
C55 C82 1.513(3) . ?
C56 C57 1.390(3) . ?
C56 H56 0.9300 . ?
C57 C59 1.406(3) . ?
C57 C81 1.503(3) . ?
C58 C59 1.389(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.515(3) . ?
C61 C62 1.504(3) . ?
C62 C64 1.387(3) . ?
C62 C63 1.393(3) . ?
C63 C64 1.388(3) 2_666 ?
C63 C65 1.508(3) . ?
C64 H64 0.9300 . ?
C66 C67 1.506(3) . ?
C67 C68 1.381(3) . ?
C67 C74 1.400(3) . ?
C68 C69 1.392(3) . ?
C68 H68 0.9300 . ?
C69 C71 1.396(3) . ?
C69 C70 1.504(3) . ?
C71 C73 1.392(3) . ?
C71 C72 1.503(3) . ?
C73 C74 1.387(3) . ?
C73 H73 0.9300 . ?
C74 C75 1.508(3) . ?
C76 C77 1.510(3) . ?
C77 C79 1.389(3) 2_566 ?
C77 C78 1.397(4) . ?
C78 C79 1.390(3) . ?
C78 C80 1.506(4) . ?
C79 H79 0.9300 . ?
O25 H25A 0.8500 . ?
O25 H25B 0.8500 . ?
O26 H26A 0.8501 . ?
O26 H26B 0.8500 . ?
O27 H27A 0.8577 . ?
O27 H27B 0.8503 . ?
O28 H28A 0.8501 . ?
O28 H28B 0.8504 . ?
O29 H29A 0.8498 . ?
O29 H29B 0.9208 . ?
N0AA C1 1.140(5) . ?
N1AA C11 1.341(4) . ?
N1AA C9 1.346(4) . ?
N1AA C8 1.493(4) . ?
N3 C18 1.341(4) . ?
N3 C16 1.349(4) . ?
N3 C19 1.503(4) . ?
N4 C26 1.137(5) . ?
C1 C5 1.444(5) . ?
C2 C5 1.389(5) . ?
C2 C3 1.390(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C4 C7 1.383(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(5) . ?
C6 C7 1.386(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.496(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.363(4) . ?
C9 H9 0.9300 . ?
C10 C13 1.385(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.363(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.476(4) . ?
C14 C15 1.385(4) . ?
C14 C17 1.398(4) . ?
C15 C16 1.363(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.361(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.499(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C24 1.380(4) . ?
C20 C21 1.382(5) . ?
C21 C22 1.372(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(5) . ?
C22 H22 0.9300 . ?
C23 C25 1.392(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.447(5) . ?
N5 C27 1.138(4) . ?
N6 C37 1.345(3) . ?
N6 C35 1.352(3) . ?
N6 C34 1.502(4) . ?
N7 C42 1.334(4) . ?
N7 C44 1.344(4) . ?
N7 C45 1.498(4) . ?
N8 C52 1.134(5) . ?
C27 C28 1.439(4) . ?
C28 C31 1.387(4) . ?
C28 C29 1.391(4) . ?
C29 C30 1.378(5) . ?
C29 H29 0.9300 . ?
C30 C33 1.380(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.382(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.386(4) . ?
C32 C34 1.504(4) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.363(4) . ?
C35 H35 0.9300 . ?
C36 C39 1.391(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.365(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.394(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.486(4) . ?
C40 C41 1.386(4) . ?
C40 C43 1.387(4) . ?
C41 C42 1.365(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.360(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.498(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C50 1.384(4) . ?
C46 C47 1.387(4) . ?
C47 C48 1.384(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.377(5) . ?
C48 H48 0.9300 . ?
C49 C51 1.377(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.389(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.442(5) . ?

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 106.60(8) . . ?
O2 Zn1 O10 103.93(8) . 2_676 ?
O3 Zn1 O10 116.59(8) . 2_676 ?
O2 Zn1 O21 100.34(8) . 2_665 ?
O3 Zn1 O21 106.92(8) . 2_665 ?
O10 Zn1 O21 120.29(8) 2_676 2_665 ?
O2 Zn1 O22 157.61(8) . 2_665 ?
O3 Zn1 O22 87.61(8) . 2_665 ?
O10 Zn1 O22 84.04(8) 2_676 2_665 ?
O21 Zn1 O22 58.29(8) 2_665 2_665 ?
O2 Zn1 C70 129.47(9) . 2_665 ?
O3 Zn1 C70 97.69(7) . 2_665 ?
O10 Zn1 C70 103.49(8) 2_676 2_665 ?
O21 Zn1 C70 29.35(9) 2_665 2_665 ?
O22 Zn1 C70 28.95(8) 2_665 2_665 ?
O16 Zn2 O19 131.74(8) . . ?
O16 Zn2 O24 116.67(8) . 2_565 ?
O19 Zn2 O24 91.72(7) . 2_565 ?
O16 Zn2 O17 101.64(8) . . ?
O19 Zn2 O17 101.91(8) . . ?
O24 Zn2 O17 112.45(8) 2_565 . ?
O6 Zn3 O7 111.08(8) . . ?
O6 Zn3 O9 112.60(8) . 2_676 ?
O7 Zn3 O9 106.49(8) . 2_676 ?
O6 Zn3 O4 102.63(8) . . ?
O7 Zn3 O4 114.96(7) . . ?
O9 Zn3 O4 109.22(8) 2_676 . ?
O12 Zn4 O18 112.60(8) . 2_576 ?
O12 Zn4 O14 109.75(8) . 2_576 ?
O18 Zn4 O14 107.98(8) 2_576 2_576 ?
O12 Zn4 O23 114.06(8) . 1_566 ?
O18 Zn4 O23 112.50(8) 2_576 1_566 ?
O14 Zn4 O23 98.92(8) 2_576 1_566 ?
C65 O2 Zn1 117.54(16) . . ?
C66 O3 Zn1 138.39(17) . . ?
C66 O4 Zn3 131.06(16) . . ?
C61 O6 Zn3 118.52(17) . . ?
C60 O7 Zn3 116.28(16) . . ?
C53 O9 Zn3 139.47(17) . 2_676 ?
C53 O10 Zn1 136.28(16) . 2_676 ?
C82 O12 Zn4 106.11(16) . . ?
C80 O14 Zn4 119.20(18) . 2_576 ?
C76 O16 Zn2 121.49(17) . . ?
C81 O17 Zn2 130.70(16) . . ?
C81 O18 Zn4 148.13(17) . 2_576 ?
C75 O19 Zn2 119.72(16) . . ?
C70 O21 Zn1 96.61(18) . 2_665 ?
C70 O22 Zn1 83.76(17) . 2_665 ?
C72 O23 Zn4 135.62(16) . 1_544 ?
C72 O24 Zn2 142.70(17) . 2_565 ?
O10 C53 O9 126.8(2) . . ?
O10 C53 C54 117.8(2) . . ?
O9 C53 C54 115.4(2) . . ?
C58 C54 C55 118.8(2) . . ?
C58 C54 C53 118.0(2) . . ?
C55 C54 C53 123.2(2) . . ?
C56 C55 C54 118.3(2) . . ?
C56 C55 C82 115.3(2) . . ?
C54 C55 C82 126.4(2) . . ?
C55 C56 C57 122.8(2) . . ?
C55 C56 H56 118.6 . . ?
C57 C56 H56 118.6 . . ?
C56 C57 C59 118.9(2) . . ?
C56 C57 C81 119.0(2) . . ?
C59 C57 C81 122.1(2) . . ?
C59 C58 C54 123.0(2) . . ?
C59 C58 H58 118.5 . . ?
C54 C58 H58 118.5 . . ?
C58 C59 C57 118.1(2) . . ?
C58 C59 C60 115.83(19) . . ?
C57 C59 C60 126.0(2) . . ?
O8 C60 O7 126.0(2) . . ?
O8 C60 C59 118.3(2) . . ?
O7 C60 C59 115.3(2) . . ?
O5 C61 O6 125.4(2) . . ?
O5 C61 C62 120.0(2) . . ?
O6 C61 C62 114.5(2) . . ?
C64 C62 C63 119.2(2) . . ?
C64 C62 C61 119.3(2) . . ?
C63 C62 C61 121.4(2) . . ?
C64 C63 C62 119.3(2) 2_666 . ?
C64 C63 C65 119.1(2) 2_666 . ?
C62 C63 C65 121.4(2) . . ?
C62 C64 C63 121.5(2) . 2_666 ?
C62 C64 H64 119.2 . . ?
C63 C64 H64 119.2 2_666 . ?
O1 C65 O2 126.3(2) . . ?
O1 C65 C63 119.4(2) . . ?
O2 C65 C63 114.2(2) . . ?
O3 C66 O4 127.2(2) . . ?
O3 C66 C67 116.0(2) . . ?
O4 C66 C67 116.7(2) . . ?
C68 C67 C74 119.6(2) . . ?
C68 C67 C66 117.93(19) . . ?
C74 C67 C66 122.4(2) . . ?
C67 C68 C69 121.8(2) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C68 C69 C71 118.8(2) . . ?
C68 C69 C70 115.84(19) . . ?
C71 C69 C70 125.3(2) . . ?
O22 C70 O21 121.3(2) . . ?
O22 C70 C69 117.9(2) . . ?
O21 C70 C69 120.5(3) . . ?
O22 C70 Zn1 67.30(15) . 2_665 ?
O21 C70 Zn1 54.04(13) . 2_665 ?
C69 C70 Zn1 171.13(19) . 2_665 ?
C73 C71 C69 119.2(2) . . ?
C73 C71 C72 119.30(19) . . ?
C69 C71 C72 121.5(2) . . ?
O23 C72 O24 126.8(2) . . ?
O23 C72 C71 117.2(2) . . ?
O24 C72 C71 116.0(2) . . ?
C74 C73 C71 122.0(2) . . ?
C74 C73 H73 119.0 . . ?
C71 C73 H73 119.0 . . ?
C73 C74 C67 118.5(2) . . ?
C73 C74 C75 118.9(2) . . ?
C67 C74 C75 122.3(2) . . ?
O20 C75 O19 125.2(2) . . ?
O20 C75 C74 119.6(2) . . ?
O19 C75 C74 115.1(2) . . ?
O15 C76 O16 125.3(2) . . ?
O15 C76 C77 120.4(2) . . ?
O16 C76 C77 114.3(2) . . ?
C79 C77 C78 119.1(2) 2_566 . ?
C79 C77 C76 119.3(2) 2_566 . ?
C78 C77 C76 121.4(2) . . ?
C79 C78 C77 119.2(2) . . ?
C79 C78 C80 119.6(2) . . ?
C77 C78 C80 121.2(2) . . ?
C77 C79 C78 121.7(2) 2_566 . ?
C77 C79 H79 119.2 2_566 . ?
C78 C79 H79 119.2 . . ?
O13 C80 O14 124.7(3) . . ?
O13 C80 C78 119.1(3) . . ?
O14 C80 C78 116.2(3) . . ?
O18 C81 O17 126.1(2) . . ?
O18 C81 C57 116.4(2) . . ?
O17 C81 C57 117.5(2) . . ?
O11 C82 O12 123.1(2) . . ?
O11 C82 C55 119.4(2) . . ?
O12 C82 C55 117.0(2) . . ?
H25A O25 H25B 104.5 . . ?
H26A O26 H26B 104.5 . . ?
H27A O27 H27B 102.8 . . ?
H28A O28 H28B 104.5 . . ?
H29A O29 H29B 114.5 . . ?
C11 N1AA C9 120.1(3) . . ?
C11 N1AA C8 121.8(3) . . ?
C9 N1AA C8 118.2(3) . . ?
C18 N3 C16 120.3(3) . . ?
C18 N3 C19 121.1(3) . . ?
C16 N3 C19 118.6(3) . . ?
N0AA C1 C5 178.4(5) . . ?
C5 C2 C3 118.6(4) . . ?
C5 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C7 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C7 C4 H4 119.5 . . ?
C6 C5 C2 121.4(3) . . ?
C6 C5 C1 119.9(4) . . ?
C2 C5 C1 118.7(4) . . ?
C5 C6 C7 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C4 C7 C6 119.5(3) . . ?
C4 C7 C8 120.2(3) . . ?
C6 C7 C8 120.3(3) . . ?
N1AA C8 C7 110.4(2) . . ?
N1AA C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N1AA C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N1AA C9 C10 120.5(3) . . ?
N1AA C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C13 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C13 C10 H10 119.5 . . ?
N1AA C11 C12 121.4(3) . . ?
N1AA C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C10 C13 C12 117.1(3) . . ?
C10 C13 C14 121.1(3) . . ?
C12 C13 C14 121.8(3) . . ?
C15 C14 C17 117.2(3) . . ?
C15 C14 C13 120.6(3) . . ?
C17 C14 C13 122.2(3) . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N3 C16 C15 120.5(3) . . ?
N3 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C14 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C14 C17 H17 119.8 . . ?
N3 C18 C17 120.9(3) . . ?
N3 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 N3 110.3(3) . . ?
C20 C19 H19A 109.6 . . ?
N3 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
N3 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C24 C20 C21 119.1(3) . . ?
C24 C20 C19 120.5(3) . . ?
C21 C20 C19 120.4(3) . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C25 118.5(4) . . ?
C22 C23 H23 120.8 . . ?
C25 C23 H23 120.8 . . ?
C25 C24 C20 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C24 H24 119.9 . . ?
C24 C25 C23 120.7(3) . . ?
C24 C25 C26 119.5(3) . . ?
C23 C25 C26 119.8(3) . . ?
N4 C26 C25 179.2(4) . . ?
C37 N6 C35 119.8(3) . . ?
C37 N6 C34 118.1(2) . . ?
C35 N6 C34 122.1(2) . . ?
C42 N7 C44 119.1(3) . . ?
C42 N7 C45 120.9(3) . . ?
C44 N7 C45 119.9(3) . . ?
N5 C27 C28 175.7(4) . . ?
C31 C28 C29 120.9(3) . . ?
C31 C28 C27 116.9(3) . . ?
C29 C28 C27 122.1(3) . . ?
C30 C29 C28 118.7(3) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C33 120.7(3) . . ?
C29 C30 H30 119.7 . . ?
C33 C30 H30 119.7 . . ?
C32 C31 C28 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C28 C31 H31 120.1 . . ?
C31 C32 C33 119.2(3) . . ?
C31 C32 C34 119.0(3) . . ?
C33 C32 C34 121.7(3) . . ?
C30 C33 C32 120.7(3) . . ?
C30 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
N6 C34 C32 111.3(2) . . ?
N6 C34 H34A 109.4 . . ?
C32 C34 H34A 109.4 . . ?
N6 C34 H34B 109.4 . . ?
C32 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
N6 C35 C36 121.2(3) . . ?
N6 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C39 120.5(3) . . ?
C35 C36 H36 119.8 . . ?
C39 C36 H36 119.8 . . ?
N6 C37 C38 120.6(3) . . ?
N6 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 121.1(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C36 C39 C38 116.8(3) . . ?
C36 C39 C40 121.6(2) . . ?
C38 C39 C40 121.6(2) . . ?
C41 C40 C43 117.0(3) . . ?
C41 C40 C39 121.4(3) . . ?
C43 C40 C39 121.6(3) . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
N7 C42 C41 121.7(3) . . ?
N7 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C40 120.5(3) . . ?
C44 C43 H43 119.7 . . ?
C40 C43 H43 119.7 . . ?
N7 C44 C43 121.4(3) . . ?
N7 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C46 C45 N7 113.2(3) . . ?
C46 C45 H45A 108.9 . . ?
N7 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
N7 C45 H45B 108.9 . . ?
H45A C45 H45B 107.8 . . ?
C50 C46 C47 118.9(3) . . ?
C50 C46 C45 120.2(3) . . ?
C47 C46 C45 120.9(3) . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C47 120.3(3) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C51 119.5(3) . . ?
C48 C49 H49 120.3 . . ?
C51 C49 H49 120.3 . . ?
C46 C50 C51 120.2(3) . . ?
C46 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C49 C51 C50 120.6(3) . . ?
C49 C51 C52 120.3(3) . . ?
C50 C51 C52 119.1(3) . . ?
N8 C52 C51 178.8(4) . . ?

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 O10 C53 O9 20.3(4) 2_676 . . . ?
Zn1 O10 C53 C54 -160.21(19) 2_676 . . . ?
Zn3 O9 C53 O10 -3.4(5) 2_676 . . . ?
Zn3 O9 C53 C54 177.13(19) 2_676 . . . ?
O10 C53 C54 C58 -170.9(2) . . . . ?
O9 C53 C54 C58 8.6(3) . . . . ?
O10 C53 C54 C55 11.0(4) . . . . ?
O9 C53 C54 C55 -169.5(2) . . . . ?
C58 C54 C55 C56 1.5(3) . . . . ?
C53 C54 C55 C56 179.5(2) . . . . ?
C58 C54 C55 C82 -176.5(2) . . . . ?
C53 C54 C55 C82 1.6(4) . . . . ?
C54 C55 C56 C57 -2.7(4) . . . . ?
C82 C55 C56 C57 175.5(2) . . . . ?
C55 C56 C57 C59 1.4(4) . . . . ?
C55 C56 C57 C81 -178.1(2) . . . . ?
C55 C54 C58 C59 1.0(4) . . . . ?
C53 C54 C58 C59 -177.1(2) . . . . ?
C54 C58 C59 C57 -2.3(4) . . . . ?
C54 C58 C59 C60 175.3(2) . . . . ?
C56 C57 C59 C58 1.1(4) . . . . ?
C81 C57 C59 C58 -179.3(2) . . . . ?
C56 C57 C59 C60 -176.3(2) . . . . ?
C81 C57 C59 C60 3.3(4) . . . . ?
Zn3 O7 C60 O8 8.3(3) . . . . ?
Zn3 O7 C60 C59 -164.71(15) . . . . ?
C58 C59 C60 O8 -82.2(3) . . . . ?
C57 C59 C60 O8 95.2(3) . . . . ?
C58 C59 C60 O7 91.4(3) . . . . ?
C57 C59 C60 O7 -91.2(3) . . . . ?
Zn3 O6 C61 O5 15.9(4) . . . . ?
Zn3 O6 C61 C62 -167.33(16) . . . . ?
O5 C61 C62 C64 43.6(4) . . . . ?
O6 C61 C62 C64 -133.3(2) . . . . ?
O5 C61 C62 C63 -140.5(3) . . . . ?
O6 C61 C62 C63 42.5(3) . . . . ?
C64 C62 C63 C64 1.6(4) . . . 2_666 ?
C61 C62 C63 C64 -174.2(2) . . . 2_666 ?
C64 C62 C63 C65 -173.4(2) . . . . ?
C61 C62 C63 C65 10.8(4) . . . . ?
C63 C62 C64 C63 -1.6(4) . . . 2_666 ?
C61 C62 C64 C63 174.3(2) . . . 2_666 ?
Zn1 O2 C65 O1 23.6(3) . . . . ?
Zn1 O2 C65 C63 -158.74(16) . . . . ?
C64 C63 C65 O1 46.9(3) 2_666 . . . ?
C62 C63 C65 O1 -138.1(3) . . . . ?
C64 C63 C65 O2 -130.9(2) 2_666 . . . ?
C62 C63 C65 O2 44.1(3) . . . . ?
Zn1 O3 C66 O4 -10.6(4) . . . . ?
Zn1 O3 C66 C67 165.26(17) . . . . ?
Zn3 O4 C66 O3 -31.4(4) . . . . ?
Zn3 O4 C66 C67 152.85(17) . . . . ?
O3 C66 C67 C68 -34.4(3) . . . . ?
O4 C66 C67 C68 141.9(2) . . . . ?
O3 C66 C67 C74 149.5(2) . . . . ?
O4 C66 C67 C74 -34.3(3) . . . . ?
C74 C67 C68 C69 1.8(4) . . . . ?
C66 C67 C68 C69 -174.4(2) . . . . ?
C67 C68 C69 C71 1.2(4) . . . . ?
C67 C68 C69 C70 -176.6(2) . . . . ?
Zn1 O22 C70 O21 1.6(2) 2_665 . . . ?
Zn1 O22 C70 C69 -172.01(19) 2_665 . . . ?
Zn1 O21 C70 O22 -1.8(3) 2_665 . . . ?
Zn1 O21 C70 C69 171.62(18) 2_665 . . . ?
C68 C69 C70 O22 65.4(3) . . . . ?
C71 C69 C70 O22 -112.2(3) . . . . ?
C68 C69 C70 O21 -108.3(3) . . . . ?
C71 C69 C70 O21 74.1(3) . . . . ?
C68 C69 C71 C73 -1.8(3) . . . . ?
C70 C69 C71 C73 175.7(2) . . . . ?
C68 C69 C71 C72 -179.6(2) . . . . ?
C70 C69 C71 C72 -2.0(4) . . . . ?
Zn4 O23 C72 O24 9.7(4) 1_544 . . . ?
Zn4 O23 C72 C71 -172.32(17) 1_544 . . . ?
Zn2 O24 C72 O23 -10.4(5) 2_565 . . . ?
Zn2 O24 C72 C71 171.6(2) 2_565 . . . ?
C73 C71 C72 O23 -160.5(2) . . . . ?
C69 C71 C72 O23 17.2(3) . . . . ?
C73 C71 C72 O24 17.7(3) . . . . ?
C69 C71 C72 O24 -164.6(2) . . . . ?
C69 C71 C73 C74 -0.5(4) . . . . ?
C72 C71 C73 C74 177.3(2) . . . . ?
C71 C73 C74 C67 3.4(4) . . . . ?
C71 C73 C74 C75 -171.2(2) . . . . ?
C68 C67 C74 C73 -4.0(3) . . . . ?
C66 C67 C74 C73 172.0(2) . . . . ?
C68 C67 C74 C75 170.4(2) . . . . ?
C66 C67 C74 C75 -13.5(4) . . . . ?
Zn2 O19 C75 O20 1.0(4) . . . . ?
Zn2 O19 C75 C74 177.47(15) . . . . ?
C73 C74 C75 O20 129.1(3) . . . . ?
C67 C74 C75 O20 -45.4(4) . . . . ?
C73 C74 C75 O19 -47.6(3) . . . . ?
C67 C74 C75 O19 137.9(2) . . . . ?
Zn2 O16 C76 O15 18.3(4) . . . . ?
Zn2 O16 C76 C77 -163.24(16) . . . . ?
O15 C76 C77 C79 58.6(4) . . . 2_566 ?
O16 C76 C77 C79 -120.0(3) . . . 2_566 ?
O15 C76 C77 C78 -125.2(3) . . . . ?
O16 C76 C77 C78 56.3(3) . . . . ?
C79 C77 C78 C79 0.7(4) 2_566 . . . ?
C76 C77 C78 C79 -175.5(2) . . . . ?
C79 C77 C78 C80 -178.0(2) 2_566 . . . ?
C76 C77 C78 C80 5.8(4) . . . . ?
C77 C78 C79 C77 -0.7(4) . . . 2_566 ?
C80 C78 C79 C77 178.0(2) . . . 2_566 ?
Zn4 O14 C80 O13 18.0(4) 2_576 . . . ?
Zn4 O14 C80 C78 -163.83(17) 2_576 . . . ?
C79 C78 C80 O13 35.9(4) . . . . ?
C77 C78 C80 O13 -145.4(3) . . . . ?
C79 C78 C80 O14 -142.3(3) . . . . ?
C77 C78 C80 O14 36.4(4) . . . . ?
Zn4 O18 C81 O17 4.7(5) 2_576 . . . ?
Zn4 O18 C81 C57 -177.5(2) 2_576 . . . ?
Zn2 O17 C81 O18 -15.0(4) . . . . ?
Zn2 O17 C81 C57 167.25(17) . . . . ?
C56 C57 C81 O18 -7.7(3) . . . . ?
C59 C57 C81 O18 172.7(2) . . . . ?
C56 C57 C81 O17 170.2(2) . . . . ?
C59 C57 C81 O17 -9.4(4) . . . . ?
Zn4 O12 C82 O11 -2.3(3) . . . . ?
Zn4 O12 C82 C55 169.71(16) . . . . ?
C56 C55 C82 O11 66.3(3) . . . . ?
C54 C55 C82 O11 -115.6(3) . . . . ?
C56 C55 C82 O12 -106.0(3) . . . . ?
C54 C55 C82 O12 72.0(3) . . . . ?
C5 C2 C3 C4 -0.6(5) . . . . ?
C2 C3 C4 C7 0.0(6) . . . . ?
C3 C2 C5 C6 0.2(5) . . . . ?
C3 C2 C5 C1 178.7(3) . . . . ?
C2 C5 C6 C7 0.9(5) . . . . ?
C1 C5 C6 C7 -177.6(3) . . . . ?
C3 C4 C7 C6 1.1(5) . . . . ?
C3 C4 C7 C8 -176.7(3) . . . . ?
C5 C6 C7 C4 -1.6(5) . . . . ?
C5 C6 C7 C8 176.2(3) . . . . ?
C11 N1AA C8 C7 125.9(3) . . . . ?
C9 N1AA C8 C7 -54.5(4) . . . . ?
C4 C7 C8 N1AA 112.7(3) . . . . ?
C6 C7 C8 N1AA -65.1(4) . . . . ?
C11 N1AA C9 C10 -1.5(4) . . . . ?
C8 N1AA C9 C10 178.9(3) . . . . ?
N1AA C9 C10 C13 0.6(4) . . . . ?
C9 N1AA C11 C12 1.3(5) . . . . ?
C8 N1AA C11 C12 -179.1(3) . . . . ?
N1AA C11 C12 C13 -0.1(5) . . . . ?
C9 C10 C13 C12 0.6(4) . . . . ?
C9 C10 C13 C14 -179.9(3) . . . . ?
C11 C12 C13 C10 -0.9(5) . . . . ?
C11 C12 C13 C14 179.7(3) . . . . ?
C10 C13 C14 C15 1.4(4) . . . . ?
C12 C13 C14 C15 -179.3(3) . . . . ?
C10 C13 C14 C17 -178.9(3) . . . . ?
C12 C13 C14 C17 0.5(4) . . . . ?
C17 C14 C15 C16 -2.3(4) . . . . ?
C13 C14 C15 C16 177.4(3) . . . . ?
C18 N3 C16 C15 2.7(5) . . . . ?
C19 N3 C16 C15 -177.2(3) . . . . ?
C14 C15 C16 N3 0.1(5) . . . . ?
C15 C14 C17 C18 1.9(5) . . . . ?
C13 C14 C17 C18 -177.8(3) . . . . ?
C16 N3 C18 C17 -3.1(5) . . . . ?
C19 N3 C18 C17 176.7(3) . . . . ?
C14 C17 C18 N3 0.8(5) . . . . ?
C18 N3 C19 C20 -124.6(3) . . . . ?
C16 N3 C19 C20 55.3(4) . . . . ?
N3 C19 C20 C24 82.8(4) . . . . ?
N3 C19 C20 C21 -94.6(4) . . . . ?
C24 C20 C21 C22 -1.2(5) . . . . ?
C19 C20 C21 C22 176.2(3) . . . . ?
C20 C21 C22 C23 1.5(6) . . . . ?
C21 C22 C23 C25 -0.7(6) . . . . ?
C21 C20 C24 C25 0.2(5) . . . . ?
C19 C20 C24 C25 -177.3(3) . . . . ?
C20 C24 C25 C23 0.6(5) . . . . ?
C20 C24 C25 C26 179.3(3) . . . . ?
C22 C23 C25 C24 -0.4(5) . . . . ?
C22 C23 C25 C26 -179.1(3) . . . . ?
C31 C28 C29 C30 -0.8(5) . . . . ?
C27 C28 C29 C30 176.3(3) . . . . ?
C28 C29 C30 C33 -0.8(5) . . . . ?
C29 C28 C31 C32 2.8(4) . . . . ?
C27 C28 C31 C32 -174.4(3) . . . . ?
C28 C31 C32 C33 -3.3(4) . . . . ?
C28 C31 C32 C34 172.6(3) . . . . ?
C29 C30 C33 C32 0.3(6) . . . . ?
C31 C32 C33 C30 1.8(5) . . . . ?
C34 C32 C33 C30 -174.0(3) . . . . ?
C37 N6 C34 C32 161.1(2) . . . . ?
C35 N6 C34 C32 -19.8(4) . . . . ?
C31 C32 C34 N6 -72.1(3) . . . . ?
C33 C32 C34 N6 103.6(3) . . . . ?
C37 N6 C35 C36 -2.4(4) . . . . ?
C34 N6 C35 C36 178.6(2) . . . . ?
N6 C35 C36 C39 0.4(4) . . . . ?
C35 N6 C37 C38 2.1(4) . . . . ?
C34 N6 C37 C38 -178.8(2) . . . . ?
N6 C37 C38 C39 0.1(4) . . . . ?
C35 C36 C39 C38 1.7(4) . . . . ?
C35 C36 C39 C40 -177.1(2) . . . . ?
C37 C38 C39 C36 -2.0(4) . . . . ?
C37 C38 C39 C40 176.8(2) . . . . ?
C36 C39 C40 C41 -21.9(4) . . . . ?
C38 C39 C40 C41 159.4(3) . . . . ?
C36 C39 C40 C43 157.7(3) . . . . ?
C38 C39 C40 C43 -21.1(4) . . . . ?
C43 C40 C41 C42 -0.1(4) . . . . ?
C39 C40 C41 C42 179.5(3) . . . . ?
C44 N7 C42 C41 0.3(5) . . . . ?
C45 N7 C42 C41 178.9(3) . . . . ?
C40 C41 C42 N7 -0.3(5) . . . . ?
C41 C40 C43 C44 0.4(5) . . . . ?
C39 C40 C43 C44 -179.2(3) . . . . ?
C42 N7 C44 C43 0.1(5) . . . . ?
C45 N7 C44 C43 -178.6(3) . . . . ?
C40 C43 C44 N7 -0.4(5) . . . . ?
C42 N7 C45 C46 128.3(3) . . . . ?
C44 N7 C45 C46 -53.0(4) . . . . ?
N7 C45 C46 C50 111.4(3) . . . . ?
N7 C45 C46 C47 -70.2(4) . . . . ?
C50 C46 C47 C48 0.2(5) . . . . ?
C45 C46 C47 C48 -178.3(3) . . . . ?
C46 C47 C48 C49 0.1(5) . . . . ?
C47 C48 C49 C51 -0.7(5) . . . . ?
C47 C46 C50 C51 0.1(5) . . . . ?
C45 C46 C50 C51 178.6(3) . . . . ?
C48 C49 C51 C50 1.1(5) . . . . ?
C48 C49 C51 C52 -179.1(3) . . . . ?
C46 C50 C51 C49 -0.7(5) . . . . ?
C46 C50 C51 C52 179.4(3) . . . . ?

_refine_diff_density_max         1.268
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.060



