# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_tm82
_database_code_depnum_ccdc_archive 'CCDC 1864216'
loop_
_audit_author_name
_audit_author_address
leiliesrafili
;tarbiyat modares university
Iran
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-06-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 Cd N6 O4, C3 H7 N O, 0.5(O)'
_chemical_formula_sum            'C31 H29 Cd N7 O5.50'
_chemical_formula_weight         700.01
_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 0.0033 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'
Cd Cd -0.8075 1.2024 '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'

_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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   9.6230(19)
_cell_length_b                   12.319(3)
_cell_length_c                   30.374(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.18(3)
_cell_angle_gamma                90
_cell_volume                     3599.9(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48912
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      31.850
_cell_measurement_theta_min      1.784
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.4340
_exptl_absorpt_correction_T_min  0.3263
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            31664
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.784
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5857
_reflns_number_total             5895
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.804
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.046(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.369
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5895
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.1064
_refine_ls_restrained_S_all      1.361
_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)+78.7406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2666
_refine_ls_wR_factor_ref         0.2667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-O6
 1.35 with sigma of 0.02
 C40-N8 = N8-C41 = N8-C42
 1.55 with sigma of 0.02
 C30-O5
 1.35 with sigma of 0.02
 N7-C30 = N7-C32 = N7-C31
 1.5 with sigma of 0.02
 N8-C42
 1.5 with sigma of 0.02
 C40-C41 \\sim C40-C42
 with sigma of 0.02
 C31-C32 \\sim C41-C42
 with sigma of 0.02
3. Rigid bond restraints
 C31, N7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O5, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C42, N8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C22, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C19, N3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C26, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O5 \\sim C30 \\sim N7 \\sim C31 \\sim C32: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C31 \\sim N7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
C30 \\sim O5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
C42 \\sim N8: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.02
within 2A
C25 \\sim C24: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.02 within 2A
C22 \\sim C23: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.02 within 2A
C19 \\sim N3: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.02
within 2A
C26 \\sim C25: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.02 within 2A
N3 \\sim C15: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.02
within 2A
Uanis(N3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C19) \\sim
Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C26) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C42) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(O6)
\\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
5. Others
 Fixed Sof: O5(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) N7(0.5) C30(0.5)
 H30(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32(0.5) H32A(0.5) H32B(0.5)
 H32C(0.5) C40(0.5) H40(0.5) O6(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
 N8(0.5) O10(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C28(H28), C27(H27), C26(H26), C25(H25),
  C30(H30), C40(H40)
6.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_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
Cd1 Cd 0.83823(8) 1.05077(6) 0.53795(2) 0.0213(4) Uani 1 1 d . . . . .
O1 O 0.7860(8) 1.0473(8) 0.6158(3) 0.036(2) Uani 1 1 d . . . . .
N1 N 0.3070(16) 1.1338(11) 0.7568(5) 0.069(4) Uani 1 1 d . . . . .
C1 C 0.6705(12) 1.0913(9) 0.6075(4) 0.028(3) Uani 1 1 d . . . . .
O2 O 0.6345(8) 1.1242(6) 0.5692(3) 0.0279(18) Uani 1 1 d . . . . .
N2 N 0.7005(11) 1.1325(9) 0.2632(3) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.5719(12) 1.1074(10) 0.6445(4) 0.033(3) Uani 1 1 d . . . . .
O3 O 0.7410(8) 1.0964(7) 0.4717(3) 0.0326(19) Uani 1 1 d . . . . .
N3 N 0.7372(10) 0.8841(7) 0.5350(3) 0.0244(18) Uani 1 1 d . U . . .
C3 C 0.6154(17) 1.0881(13) 0.6875(5) 0.049(4) Uani 1 1 d . . . . .
H3 H 0.708696 1.066412 0.693377 0.058 Uiso 1 1 calc R U . . .
O4 O 0.9540(8) 1.0452(7) 0.4571(3) 0.0284(17) Uani 1 1 d . . . . .
N4 N 0.3769(10) 0.5951(8) 0.5319(4) 0.036(3) Uani 1 1 d . . . . .
C4 C 0.5258(19) 1.0997(14) 0.7220(6) 0.059(4) Uani 1 1 d . . . . .
H4 H 0.557156 1.085992 0.751319 0.071 Uiso 1 1 calc R U . . .
O5 O 0.854(3) 0.5625(18) 0.6475(8) 0.074(7) Uani 0.5 1 d D U P . .
N5 N 0.2984(10) 0.5022(8) 0.5357(4) 0.038(3) Uani 1 1 d . . . . .
C5 C 0.3930(19) 1.1307(11) 0.7138(5) 0.053(4) Uani 1 1 d . . . . .
C41 C 0.743(5) 0.798(4) 0.8162(17) 0.12(2) Uani 0.5 1 d D U P A -1
H41A H 0.656862 0.758605 0.821892 0.182 Uiso 0.5 1 calc R U P A -1
H41B H 0.727846 0.875839 0.819243 0.182 Uiso 0.5 1 calc R U P A -1
H41C H 0.815532 0.774317 0.837398 0.182 Uiso 0.5 1 calc R U P A -1
N6 N -0.0463(9) 0.2122(7) 0.5480(3) 0.0218(19) Uani 1 1 d . . . . .
C6 C 0.3440(17) 1.1507(15) 0.6712(7) 0.069(5) Uani 1 1 d . . . . .
H6 H 0.249795 1.170988 0.666076 0.083 Uiso 1 1 calc R U . . .
N7 N 0.856(4) 0.388(2) 0.6741(14) 0.124(10) Uani 0.5 1 d D U P . .
C7 C 0.4370(14) 1.1406(10) 0.6352(5) 0.040(3) Uani 1 1 d . U . . .
H7 H 0.406992 1.156076 0.605834 0.048 Uiso 1 1 calc R U . . .
C8 C 0.8366(11) 1.0777(7) 0.4451(3) 0.018(2) Uani 1 1 d . U . . .
C9 C 0.8045(11) 1.0986(9) 0.3973(4) 0.024(2) Uani 1 1 d . . . . .
C10 C 0.6737(12) 1.1349(10) 0.3836(4) 0.029(3) Uani 1 1 d . . . . .
H10 H 0.605072 1.150103 0.404741 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6433(13) 1.1490(11) 0.3390(4) 0.036(3) Uani 1 1 d . . . . .
H11 H 0.554423 1.174564 0.329636 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7438(12) 1.1253(10) 0.3082(4) 0.028(3) Uani 1 1 d . . . . .
C13 C 0.8764(12) 1.0894(10) 0.3214(4) 0.029(3) Uani 1 1 d . . . . .
H13 H 0.945047 1.074909 0.300094 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9059(11) 1.0753(8) 0.3657(4) 0.022(2) Uani 1 1 d . . . . .
H14 H 0.994881 1.049800 0.375062 0.026 Uiso 1 1 calc R U . . .
C15 C 0.6175(12) 0.8679(9) 0.5115(4) 0.030(2) Uani 1 1 d . U . . .
H15 H 0.585881 0.923525 0.492055 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5397(11) 0.7745(9) 0.5147(4) 0.028(3) Uani 1 1 d . . . . .
H16 H 0.456631 0.766691 0.497517 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5829(12) 0.6908(9) 0.5430(5) 0.032(3) Uani 1 1 d . . . . .
C18 C 0.7060(14) 0.7075(11) 0.5680(5) 0.045(4) Uani 1 1 d . . . . .
H18 H 0.738478 0.654303 0.588342 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7797(13) 0.8046(9) 0.5620(4) 0.032(3) Uani 1 1 d . U . . .
H19 H 0.864475 0.814305 0.578098 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4982(13) 0.5907(10) 0.5488(5) 0.038(3) Uani 1 1 d . . . . .
C21 C 0.5543(16) 0.4976(12) 0.5752(6) 0.057(5) Uani 1 1 d . . . . .
H21A H 0.531198 0.507517 0.606179 0.086 Uiso 1 1 calc R U . . .
H21B H 0.655543 0.494394 0.572402 0.086 Uiso 1 1 calc R U . . .
H21C H 0.513082 0.429739 0.564253 0.086 Uiso 1 1 calc R U . . .
C22 C 0.1765(13) 0.5133(10) 0.5505(5) 0.037(3) Uani 1 1 d . U . . .
C23 C 0.1179(17) 0.6175(12) 0.5670(6) 0.058(4) Uani 1 1 d . U . . .
H23A H 0.192590 0.661283 0.580389 0.087 Uiso 1 1 calc R U . . .
H23B H 0.047670 0.602113 0.589085 0.087 Uiso 1 1 calc R U . . .
H23C H 0.074956 0.657540 0.542402 0.087 Uiso 1 1 calc R U . . .
C24 C 0.0977(12) 0.4106(9) 0.5514(4) 0.031(3) Uani 1 1 d . U . . .
C28 C -0.0468(14) 0.4054(11) 0.5494(6) 0.051(4) Uani 1 1 d . . . . .
H28 H -0.100293 0.470229 0.549592 0.061 Uiso 1 1 calc R U . . .
C27 C -0.1113(14) 0.3066(11) 0.5469(6) 0.052(4) Uani 1 1 d . . . . .
H27 H -0.209791 0.305763 0.544334 0.063 Uiso 1 1 calc R U . . .
C26 C 0.0930(12) 0.2149(9) 0.5513(4) 0.031(2) Uani 1 1 d . U . . .
H26 H 0.143456 0.148587 0.552575 0.037 Uiso 1 1 calc R U . . .
C25 C 0.1653(12) 0.3132(9) 0.5529(5) 0.035(3) Uani 1 1 d . U . . .
H25 H 0.263890 0.312241 0.555043 0.042 Uiso 1 1 calc R U . . .
C30 C 0.931(4) 0.477(2) 0.6526(12) 0.081(7) Uani 0.5 1 d D U P . .
H30 H 1.024506 0.472525 0.643526 0.097 Uiso 0.5 1 calc R U P . .
C31 C 0.706(4) 0.365(4) 0.6805(19) 0.130(11) Uani 0.5 1 d D U P . .
H31A H 0.654266 0.434006 0.680861 0.195 Uiso 0.5 1 calc R U P . .
H31B H 0.694074 0.327573 0.708573 0.195 Uiso 0.5 1 calc R U P . .
H31C H 0.670294 0.319810 0.656367 0.195 Uiso 0.5 1 calc R U P . .
C32 C 0.945(5) 0.290(3) 0.6699(13) 0.084(12) Uani 0.5 1 d D U P . .
H32A H 0.891846 0.232618 0.654691 0.127 Uiso 0.5 1 calc R U P . .
H32B H 0.973215 0.264609 0.699305 0.127 Uiso 0.5 1 calc R U P . .
H32C H 1.027066 0.308009 0.653017 0.127 Uiso 0.5 1 calc R U P . .
C40 C 0.897(6) 0.683(5) 0.7570(17) 0.18(4) Uani 0.5 1 d D U P A -1
H40 H 0.930153 0.670631 0.728154 0.215 Uiso 0.5 1 calc R U P A -1
O6 O 0.937(5) 0.626(3) 0.793(2) 0.18(3) Uani 0.5 1 d D U P A -1
C42 C 0.731(9) 0.858(5) 0.737(2) 0.18(2) Uani 0.5 1 d D U P A -1
H42A H 0.776449 0.927776 0.743222 0.265 Uiso 0.5 1 calc R U P A -1
H42B H 0.630804 0.865026 0.742108 0.265 Uiso 0.5 1 calc R U P A -1
H42C H 0.746694 0.836004 0.706948 0.265 Uiso 0.5 1 calc R U P A -1
N8 N 0.791(7) 0.772(4) 0.7687(14) 0.172(19) Uani 0.5 1 d D U P A -1
O10 O 1.288(8) 0.478(6) 0.666(3) 0.24(3) Uiso 0.5 1 d . . P . .


_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
Cd1 O1 2.427(9) . ?
Cd1 C1 2.731(12) . ?
Cd1 O2 2.375(8) . ?
Cd1 O3 2.273(8) . ?
Cd1 N3 2.273(8) . ?
Cd1 O4 2.326(8) 3_776 ?
Cd1 N6 2.296(8) 1_665 ?
O1 C1 1.258(15) . ?
N1 N1 1.17(3) 2_556 ?
N1 C5 1.56(2) . ?
C1 O2 1.272(14) . ?
C1 C2 1.499(17) . ?
N2 N2 1.26(2) 2_655 ?
N2 C12 1.425(15) . ?
C2 C3 1.38(2) . ?
C2 C7 1.385(18) . ?
O3 C8 1.259(14) . ?
N3 C15 1.357(14) . ?
N3 C19 1.336(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.38(2) . ?
O4 C8 1.245(13) . ?
N4 N5 1.377(14) . ?
N4 C20 1.267(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.35(2) . ?
O5 C30 1.291(19) . ?
N5 C22 1.273(17) . ?
C5 C6 1.39(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 N8 1.55(2) . ?
N6 C27 1.320(16) . ?
N6 C26 1.343(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.43(2) . ?
N7 C30 1.475(19) . ?
N7 C31 1.49(2) . ?
N7 C32 1.486(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.501(14) . ?
C9 C10 1.391(15) . ?
C9 C14 1.410(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(18) . ?
C12 C13 1.401(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(16) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.378(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.401(17) . ?
C17 C18 1.408(16) . ?
C17 C20 1.490(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.404(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.494(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.493(19) . ?
C22 C24 1.475(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C28 1.392(18) . ?
C24 C25 1.365(16) . ?
C28 H28 0.9500 . ?
C28 C27 1.368(19) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.397(15) . ?
C25 H25 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C40 H40 0.9500 . ?
C40 O6 1.34(2) . ?
C40 N8 1.55(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 N8 1.525(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
O1 Cd1 C1 27.4(3) . . ?
O2 Cd1 O1 55.1(3) . . ?
O2 Cd1 C1 27.7(3) . . ?
O3 Cd1 O1 141.0(3) . . ?
O3 Cd1 C1 113.6(3) . . ?
O3 Cd1 O2 86.1(3) . . ?
O3 Cd1 N3 91.2(3) . . ?
O3 Cd1 O4 121.4(3) . 3_776 ?
O3 Cd1 N6 95.3(3) . 1_665 ?
N3 Cd1 O1 85.7(3) . . ?
N3 Cd1 C1 86.4(3) . . ?
N3 Cd1 O2 90.2(3) . . ?
N3 Cd1 O4 84.8(3) . 3_776 ?
N3 Cd1 N6 173.4(3) . 1_665 ?
O4 Cd1 O1 97.1(3) 3_776 . ?
O4 Cd1 C1 124.4(3) 3_776 . ?
O4 Cd1 O2 152.1(3) 3_776 . ?
N6 Cd1 O1 89.7(3) 1_665 . ?
N6 Cd1 C1 91.8(3) 1_665 . ?
N6 Cd1 O2 91.0(3) 1_665 . ?
N6 Cd1 O4 91.1(3) 1_665 3_776 ?
C1 O1 Cd1 89.8(7) . . ?
N1 N1 C5 102(2) 2_556 . ?
O1 C1 Cd1 62.7(6) . . ?
O1 C1 O2 122.9(11) . . ?
O1 C1 C2 118.5(11) . . ?
O2 C1 Cd1 60.4(6) . . ?
O2 C1 C2 118.6(11) . . ?
C2 C1 Cd1 176.0(8) . . ?
C1 O2 Cd1 91.9(7) . . ?
N2 N2 C12 113.6(12) 2_655 . ?
C3 C2 C1 120.1(12) . . ?
C3 C2 C7 120.5(13) . . ?
C7 C2 C1 119.4(12) . . ?
C8 O3 Cd1 103.3(6) . . ?
C15 N3 Cd1 120.7(7) . . ?
C19 N3 Cd1 120.8(7) . . ?
C19 N3 C15 117.5(9) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(16) . . ?
C4 C3 H3 119.4 . . ?
C8 O4 Cd1 162.8(7) . 3_776 ?
C20 N4 N5 115.6(11) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(16) . . ?
C5 C4 H4 120.2 . . ?
C22 N5 N4 116.9(11) . . ?
C4 C5 N1 111.5(15) . . ?
C4 C5 C6 121.5(15) . . ?
C6 C5 N1 126.8(16) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N8 C41 H41A 109.5 . . ?
N8 C41 H41B 109.5 . . ?
N8 C41 H41C 109.5 . . ?
C27 N6 Cd1 122.1(8) . 1_445 ?
C27 N6 C26 116.9(10) . . ?
C26 N6 Cd1 120.7(7) . 1_445 ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(15) . . ?
C7 C6 H6 120.3 . . ?
C30 N7 C31 133(3) . . ?
C30 N7 C32 106(3) . . ?
C32 N7 C31 115(3) . . ?
C2 C7 C6 117.8(15) . . ?
C2 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
O3 C8 C9 116.8(9) . . ?
O4 C8 O3 122.7(10) . . ?
O4 C8 C9 120.4(10) . . ?
C10 C9 C8 120.7(10) . . ?
C10 C9 C14 119.8(10) . . ?
C14 C9 C8 119.4(10) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(11) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(11) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 N2 116.0(10) . . ?
C11 C12 C13 121.1(11) . . ?
C13 C12 N2 122.7(11) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(11) . . ?
C14 C13 H13 120.5 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.4(10) . . ?
C13 C14 H14 119.8 . . ?
N3 C15 H15 118.6 . . ?
N3 C15 C16 122.8(11) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(10) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 117.3(10) . . ?
C16 C17 C20 121.7(10) . . ?
C18 C17 C20 121.0(11) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.5(11) . . ?
C19 C18 H18 120.7 . . ?
N3 C19 C18 123.7(11) . . ?
N3 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
N4 C20 C17 114.7(11) . . ?
N4 C20 C21 124.8(11) . . ?
C17 C20 C21 120.4(11) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 C23 124.6(11) . . ?
N5 C22 C24 113.1(11) . . ?
C24 C22 C23 122.2(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C24 C22 123.5(11) . . ?
C25 C24 C22 120.6(11) . . ?
C25 C24 C28 115.9(11) . . ?
C24 C28 H28 120.2 . . ?
C27 C28 C24 119.6(12) . . ?
C27 C28 H28 120.2 . . ?
N6 C27 C28 124.6(12) . . ?
N6 C27 H27 117.7 . . ?
C28 C27 H27 117.7 . . ?
N6 C26 H26 119.4 . . ?
N6 C26 C25 121.3(10) . . ?
C25 C26 H26 119.4 . . ?
C24 C25 C26 121.6(11) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
O5 C30 N7 112(3) . . ?
O5 C30 H30 123.9 . . ?
N7 C30 H30 123.9 . . ?
N7 C31 H31A 109.5 . . ?
N7 C31 H31B 109.5 . . ?
N7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C40 H40 124.3 . . ?
O6 C40 N8 111(4) . . ?
N8 C40 H40 124.3 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N8 C42 H42A 109.5 . . ?
N8 C42 H42B 109.5 . . ?
N8 C42 H42C 109.5 . . ?
C40 N8 C41 124(2) . . ?
C42 N8 C41 109(3) . . ?
C42 N8 C40 126(2) . . ?

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
Cd1 O1 C1 O2 -5.3(11) . . . . ?
Cd1 O1 C1 C2 175.7(9) . . . . ?
Cd1 O3 C8 O4 -2.1(11) . . . . ?
Cd1 O3 C8 C9 179.2(7) . . . . ?
Cd1 N3 C15 C16 -168.5(10) . . . . ?
Cd1 N3 C19 C18 167.3(12) . . . . ?
Cd1 O4 C8 O3 135(2) 3_776 . . . ?
Cd1 O4 C8 C9 -47(3) 3_776 . . . ?
Cd1 N6 C27 C28 -174.8(14) 1_445 . . . ?
Cd1 N6 C26 C25 173.4(10) 1_445 . . . ?
O1 C1 O2 Cd1 5.5(11) . . . . ?
O1 C1 C2 C3 8.8(17) . . . . ?
O1 C1 C2 C7 -170.4(11) . . . . ?
N1 N1 C5 C4 -162.6(11) 2_556 . . . ?
N1 N1 C5 C6 14.2(16) 2_556 . . . ?
N1 C5 C6 C7 -177.8(13) . . . . ?
C1 C2 C3 C4 -178.4(14) . . . . ?
C1 C2 C7 C6 177.4(12) . . . . ?
O2 C1 C2 C3 -170.1(12) . . . . ?
O2 C1 C2 C7 10.6(16) . . . . ?
N2 N2 C12 C11 166.3(9) 2_655 . . . ?
N2 N2 C12 C13 -18.1(13) 2_655 . . . ?
N2 C12 C13 C14 -174.1(11) . . . . ?
C2 C1 O2 Cd1 -175.6(9) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
O3 C8 C9 C10 -1.2(15) . . . . ?
O3 C8 C9 C14 -177.7(10) . . . . ?
N3 C15 C16 C17 0(2) . . . . ?
C3 C2 C7 C6 -1.8(19) . . . . ?
C3 C4 C5 N1 177.3(14) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
O4 C8 C9 C10 -179.9(10) . . . . ?
O4 C8 C9 C14 3.6(15) . . . . ?
N4 N5 C22 C23 -5(2) . . . . ?
N4 N5 C22 C24 177.2(11) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
N5 N4 C20 C17 178.2(12) . . . . ?
N5 N4 C20 C21 -6(2) . . . . ?
N5 C22 C24 C28 -153.9(15) . . . . ?
N5 C22 C24 C25 24(2) . . . . ?
C5 C6 C7 C2 2(2) . . . . ?
N6 C26 C25 C24 0(2) . . . . ?
C7 C2 C3 C4 1(2) . . . . ?
C8 C9 C10 C11 -176.9(11) . . . . ?
C8 C9 C14 C13 177.1(10) . . . . ?
C9 C10 C11 C12 0.7(19) . . . . ?
C10 C9 C14 C13 0.6(16) . . . . ?
C10 C11 C12 N2 174.5(11) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C11 C12 C13 C14 1.3(18) . . . . ?
C12 C13 C14 C9 -1.0(17) . . . . ?
C14 C9 C10 C11 -0.5(18) . . . . ?
C15 N3 C19 C18 -1(2) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C15 C16 C17 C20 177.3(13) . . . . ?
C16 C17 C18 C19 -2(2) . . . . ?
C16 C17 C20 N4 -11(2) . . . . ?
C16 C17 C20 C21 173.0(14) . . . . ?
C17 C18 C19 N3 2(2) . . . . ?
C18 C17 C20 N4 165.7(14) . . . . ?
C18 C17 C20 C21 -11(2) . . . . ?
C19 N3 C15 C16 0.2(18) . . . . ?
C20 N4 N5 C22 129.7(14) . . . . ?
C20 C17 C18 C19 -178.4(14) . . . . ?
C22 C24 C28 C27 175.0(16) . . . . ?
C22 C24 C25 C26 -176.4(13) . . . . ?
C23 C22 C24 C28 28(2) . . . . ?
C23 C22 C24 C25 -154.4(15) . . . . ?
C24 C28 C27 N6 3(3) . . . . ?
C28 C24 C25 C26 1(2) . . . . ?
C27 N6 C26 C25 -1(2) . . . . ?
C26 N6 C27 C28 -1(2) . . . . ?
C25 C24 C28 C27 -3(2) . . . . ?
C31 N7 C30 O5 18(7) . . . . ?
C32 N7 C30 O5 169(3) . . . . ?
O6 C40 N8 C41 4(8) . . . . ?
O6 C40 N8 C42 175(5) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_tm82                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.927 Why?  
RESPONSE: Data collection was performed using only phi scans with
MX1 Synchrotron, which led to relatively low data completeness.
;
_vrf_PLAT911_tm82                
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595        465 Report
RESPONSE: Data collection was performed using only phi scans with
MX1 Synchrotron, which led to relatively low data completeness.
;
####################################################################### 
# 
# 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_F11_sq
_database_code_depnum_ccdc_archive 'CCDC 2084352'
loop_
_audit_author_name
_audit_author_address
leiliesrafili
;tarbiyat modares university
Iran
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
# start Validation Reply Form
_vrf_PLAT910_F11_sq              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).   46 Note  
RESPONSE: 
Indeed 46 Bragg reflections  as listed below were omitted due to a theta(min) 
limit set too high  (From CIF: Theta(Min) =  3.41)
These low-order reflections are essentially hidden by the beamstop 
which has a finite size
and a fixed setting and the strategy software does not readily allow us 
to set up 
additional images with the detector at a larger distance from the crystal with 
the beamstop 
setting changed accordingly. These few missing reflections do not 
preclude 
at all the structure solution and refinement
meeting the iUCR & Chemistry criteria.  
;
# end Validation Reply Form
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'3(C21 H15 N4 O4 Zn), 2.632(C3 H7 N O) [+ 2 DMF solvent mol.]'
_chemical_formula_sum            
'C70.90 H63.42 N14.63 O14.63 Zn3 [+ solv, e.g. 2 DMF molecules]'
_chemical_formula_weight         1550.59

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                   17.0853(7)
_cell_length_b                   17.0996(6)
_cell_length_c                   18.1213(7)
_cell_angle_alpha                93.078(3)
_cell_angle_beta                 102.821(3)
_cell_angle_gamma                105.231(3)
_cell_volume                     4945.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    10702
_cell_measurement_theta_min      3.7260
_cell_measurement_theta_max      27.8130

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_F_000             1597
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.776
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.55066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      175(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) mm003 X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Rigaku MaxFlux double bounce layered mirror'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'HPAD Dectris PILATUS3R 200K-A'
_diffrn_reflns_number            73432
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.406
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        24.713
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             16727
_reflns_number_gt                10654
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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)+(0.1020P)²+19.9828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16709
_refine_ls_number_parameters     957
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2337
_refine_ls_wR_factor_gt          0.2106
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_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 0.48189(4) -0.01199(4) 0.41525(4) 0.01962(18) Uani 1 1 d . . . . .
O1 O 0.9017(3) 0.3718(3) -0.0852(3) 0.0430(12) Uani 1 1 d . . . . .
C1 C 0.7551(4) 0.2091(4) 0.5979(4) 0.0320(15) Uani 1 1 d . . . . .
H1 H 0.708204 0.203777 0.619305 0.038 Uiso 1 1 calc R U . . .
N1 N 0.8303(3) 0.2214(3) 0.6447(3) 0.0271(12) Uani 1 1 d . . . . .
Zn2 Zn 0.88216(4) 0.25141(4) -0.07192(4) 0.02204(19) Uani 1 1 d . . . . .
O2 O 0.8731(3) 0.3518(3) -0.2122(3) 0.0447(13) Uani 1 1 d . . . . .
N2 N 0.8691(4) 0.2277(4) 0.3834(3) 0.0497(17) Uani 1 1 d . . . . .
C2 C 0.7422(4) 0.2039(4) 0.5195(3) 0.0327(15) Uani 1 1 d . . . . .
H2 H 0.687619 0.195028 0.487778 0.039 Uiso 1 1 calc R U . . .
Zn3 Zn 0.84552(4) 0.22713(4) 0.75937(4) 0.02130(19) Uani 1 1 d . . . . .
O3 O 0.8561(4) 1.1258(3) -0.0910(2) 0.0453(14) Uani 1 1 d . . . . .
N3 N 0.8636(4) 0.2196(5) 0.3053(3) 0.0538(18) Uani 1 1 d . . . . .
C3 C 0.8103(4) 0.2119(4) 0.4882(4) 0.0324(15) Uani 1 1 d . . . . .
O4 O 0.8304(3) 1.1069(3) -0.2178(3) 0.0394(12) Uani 1 1 d . . . . .
N4 N 0.8854(3) 0.2610(3) 0.0406(3) 0.0311(12) Uani 1 1 d . . . . .
C4 C 0.8893(4) 0.2254(5) 0.5375(4) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.937560 0.232215 0.518003 0.058 Uiso 1 1 calc R U . . .
O5 O 0.7266(3) 0.2182(3) 0.7644(2) 0.0314(10) Uani 1 1 d . . . . .
N5 N 0.8900(5) 0.7273(4) -0.1780(4) 0.061(2) Uani 1 1 d . . . . .
C5 C 0.8961(4) 0.2285(5) 0.6142(4) 0.0412(18) Uani 1 1 d . . . . .
H5 H 0.949785 0.236119 0.647329 0.049 Uiso 1 1 calc R U . . .
O6 O 0.7573(3) 0.2374(3) 0.8916(3) 0.0406(12) Uani 1 1 d . . . . .
N6 N 0.8942(5) 0.7662(5) -0.1202(4) 0.069(2) Uani 1 1 d . . . . .
C6 C 0.8006(5) 0.2064(5) 0.4033(4) 0.0401(18) Uani 1 1 d . . . . .
C7 C 0.7164(5) 0.1763(6) 0.3509(4) 0.065(3) Uani 1 1 d . . . . .
H7A H 0.678414 0.140451 0.376202 0.098 Uiso 1 1 calc R U . . .
H7B H 0.719747 0.145838 0.304883 0.098 Uiso 1 1 calc R U . . .
H7C H 0.695116 0.222801 0.336811 0.098 Uiso 1 1 calc R U . . .
O7 O -0.0306(3) 0.2372(3) 0.7893(3) 0.0392(12) Uani 1 1 d . . . . .
N7 N 0.3686(4) 0.2185(5) 0.8106(4) 0.0556(19) Uani 1 1 d . . . . .
C8 C 0.8829(6) 0.2870(6) 0.2762(4) 0.061(2) Uani 1 1 d . . . . .
O8 O -0.0010(3) 0.2583(3) 0.9154(3) 0.0420(12) Uani 1 1 d . . . . .
N8 N 0.3504(4) 0.2326(5) 0.8714(4) 0.0532(18) Uani 1 1 d . . . . .
C9 C 0.9003(10) 0.3682(6) 0.3168(5) 0.112(5) Uani 1 1 d . . . . .
H9A H 0.948385 0.405296 0.303883 0.168 Uiso 1 1 calc R U . . .
H9B H 0.912940 0.365083 0.371876 0.168 Uiso 1 1 calc R U . . .
H9C H 0.851267 0.388628 0.302006 0.168 Uiso 1 1 calc R U . . .
N9 N 0.5079(5) 0.4823(4) 0.4737(4) 0.0589(19) Uani 1 1 d . . . . .
O9 O 0.5152(3) 0.1140(3) 0.4409(3) 0.0374(11) Uani 1 1 d . . . . .
C10 C 0.8835(5) 0.2763(5) 0.1943(4) 0.049(2) Uani 1 1 d . . . . .
N10 N 0.0106(4) -0.0036(5) 0.4696(4) 0.0541(18) Uani 1 1 d . . . . .
O10 O 0.5379(3) 0.1330(3) 0.5683(3) 0.0404(12) Uani 1 1 d . . . . .
C11 C 0.8803(6) 0.3411(6) 0.1509(4) 0.064(3) Uani 1 1 d . . . . .
H11 H 0.878229 0.391813 0.173251 0.077 Uiso 1 1 calc R U . . .
O11 O 0.3666(3) -0.0152(3) 0.4274(2) 0.0312(10) Uani 1 1 d . . . . .
N11 N 0.4647(3) -0.0144(3) 0.3007(3) 0.0252(11) Uani 1 1 d . . . . .
C12 C 0.8802(6) 0.3297(5) 0.0748(4) 0.052(2) Uani 1 1 d . . . . .
H12 H 0.876240 0.373290 0.045162 0.062 Uiso 1 1 calc R U . . .
O12 O 0.3937(3) 0.0031(3) 0.5537(3) 0.0376(12) Uani 1 1 d . . . . .
N12 N 0.5047(4) 0.0013(5) 0.0393(3) 0.0534(18) Uani 1 1 d . . . . .
C13 C 0.8876(5) 0.1984(5) 0.0825(4) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.889935 0.148434 0.058805 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8865(6) 0.2042(5) 0.1580(4) 0.056(2) Uani 1 1 d . . . . .
H14 H 0.887844 0.158618 0.185487 0.067 Uiso 1 1 calc R U . . .
C15 C 0.8903(4) 0.3958(4) -0.1496(4) 0.0308(15) Uani 1 1 d . . . . .
C16 C 0.8965(4) 0.4849(4) -0.1531(4) 0.0352(16) Uani 1 1 d . . . . .
C17 C 0.9108(4) 0.5365(4) -0.0868(4) 0.0376(16) Uani 1 1 d . . . . .
H17 H 0.920407 0.517428 -0.038203 0.045 Uiso 1 1 calc R U . . .
C18 C 0.9106(5) 0.6182(5) -0.0938(5) 0.050(2) Uani 1 1 d . . . . .
H18 H 0.920433 0.654576 -0.049107 0.061 Uiso 1 1 calc R U . . .
C19 C 0.8965(6) 0.6465(5) -0.1638(5) 0.055(2) Uani 1 1 d . . . . .
C20 C 0.8840(7) 0.5943(5) -0.2293(5) 0.071(3) Uani 1 1 d . . . . .
H20 H 0.875186 0.613460 -0.277896 0.085 Uiso 1 1 calc R U . . .
C21 C 0.8845(6) 0.5140(5) -0.2233(5) 0.061(3) Uani 1 1 d . . . . .
H21 H 0.876564 0.478425 -0.268139 0.074 Uiso 1 1 calc R U . . .
C22 C 0.8869(6) 0.8495(5) -0.1340(6) 0.062(2) Uani 1 1 d . . . . .
C27 C 0.8674(7) 0.8751(5) -0.2044(6) 0.072(3) Uani 1 1 d . . . . .
H27 H 0.862172 0.840157 -0.248903 0.086 Uiso 1 1 calc R U . . .
C24 C 0.8822(10) 0.9739(6) -0.0786(6) 0.106(5) Uani 1 1 d . . . . .
H24 H 0.885354 1.007182 -0.033769 0.127 Uiso 1 1 calc R U . . .
C23 C 0.8972(10) 0.9002(6) -0.0710(6) 0.103(5) Uani 1 1 d . . . . .
H23 H 0.914731 0.884725 -0.021857 0.123 Uiso 1 1 calc R U . . .
C26 C 0.8552(7) 0.9521(5) -0.2112(5) 0.066(3) Uani 1 1 d . . . . .
H26 H 0.841515 0.969349 -0.260193 0.079 Uiso 1 1 calc R U . . .
C25 C 0.8628(4) 1.0028(4) -0.1474(4) 0.0352(16) Uani 1 1 d . . . . .
C28 C 0.8511(4) 1.0867(4) -0.1523(4) 0.0280(14) Uani 1 1 d . . . . .
C29 C 0.7088(4) 0.2267(4) 0.8267(4) 0.0315(15) Uani 1 1 d . . . . .
C30 C 0.6189(4) 0.2237(4) 0.8244(4) 0.0337(15) Uani 1 1 d . . . . .
C35 C 0.5602(4) 0.2107(4) 0.7547(4) 0.0361(16) Uani 1 1 d . . . . .
H35 H 0.576576 0.203514 0.708542 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5128(5) 0.2322(7) 0.8887(5) 0.067(3) Uani 1 1 d . . . . .
H32 H 0.496941 0.240670 0.934902 0.081 Uiso 1 1 calc R U . . .
C31 C 0.5936(5) 0.2328(6) 0.8902(4) 0.052(2) Uani 1 1 d . . . . .
H31 H 0.632867 0.239724 0.937928 0.063 Uiso 1 1 calc R U . . .
C34 C 0.4782(4) 0.2084(5) 0.7526(4) 0.0441(19) Uani 1 1 d . . . . .
H34 H 0.438125 0.199384 0.705075 0.053 Uiso 1 1 calc R U . . .
C33 C 0.4546(4) 0.2192(5) 0.8195(4) 0.048(2) Uani 1 1 d . . . . .
C36 C 0.2669(4) 0.2349(5) 0.8625(4) 0.0444(19) Uani 1 1 d . . . . .
C41 C 0.2086(4) 0.2233(5) 0.7925(4) 0.049(2) Uani 1 1 d . . . . .
H41 H 0.223951 0.212268 0.746601 0.059 Uiso 1 1 calc R U . . .
C38 C 0.1630(4) 0.2530(5) 0.9269(4) 0.0413(18) Uani 1 1 d . . . . .
H38 H 0.147259 0.262665 0.972912 0.050 Uiso 1 1 calc R U . . .
C37 C 0.2429(5) 0.2489(6) 0.9300(4) 0.051(2) Uani 1 1 d . . . . .
H37 H 0.281904 0.255682 0.977883 0.062 Uiso 1 1 calc R U . . .
C40 C 0.1281(4) 0.2281(5) 0.7902(4) 0.0422(18) Uani 1 1 d . . . . .
H40 H 0.088793 0.221084 0.742501 0.051 Uiso 1 1 calc R U . . .
C39 C 0.1048(4) 0.2430(4) 0.8573(4) 0.0292(14) Uani 1 1 d . . . . .
C42 C 0.0173(4) 0.2469(4) 0.8532(4) 0.0275(14) Uani 1 1 d . . . . .
C43 C 0.5254(4) 0.1558(4) 0.5027(4) 0.0277(14) Uani 1 1 d . . . . .
C44 C 0.5244(4) 0.2428(4) 0.4981(4) 0.0314(15) Uani 1 1 d . . . . .
C49 C 0.5340(7) 0.2794(5) 0.4334(5) 0.065(3) Uani 1 1 d . . . . .
H49 H 0.546046 0.250410 0.393075 0.078 Uiso 1 1 calc R U . . .
C46 C 0.5073(9) 0.3674(6) 0.5507(6) 0.096(4) Uani 1 1 d . . . . .
H46 H 0.499006 0.397783 0.592314 0.115 Uiso 1 1 calc R U . . .
C45 C 0.5131(8) 0.2879(6) 0.5569(6) 0.086(4) Uani 1 1 d . . . . .
H45 H 0.509087 0.265019 0.602991 0.103 Uiso 1 1 calc R U . . .
C48 C 0.5266(7) 0.3575(5) 0.4260(5) 0.067(3) Uani 1 1 d . . . . .
H48 H 0.530564 0.380931 0.380166 0.081 Uiso 1 1 calc R U . . .
C47 C 0.5133(6) 0.4009(4) 0.4866(5) 0.049(2) Uani 1 1 d . . . . .
C50 C 0.3467(4) -0.0056(4) 0.4885(4) 0.0250(13) Uani 1 1 d . . . . .
C51 C 0.2589(4) -0.0016(4) 0.4845(4) 0.0304(15) Uani 1 1 d . . . . .
C56 C 0.1999(4) -0.0212(4) 0.4156(4) 0.0350(16) Uani 1 1 d . . . . .
H56 H 0.215097 -0.035386 0.370438 0.042 Uiso 1 1 calc R U . . .
C53 C 0.1539(5) 0.0150(6) 0.5484(4) 0.060(3) Uani 1 1 d . . . . .
H53 H 0.137917 0.026503 0.593860 0.072 Uiso 1 1 calc R U . . .
C52 C 0.2351(4) 0.0150(6) 0.5511(4) 0.050(2) Uani 1 1 d . . . . .
H52 H 0.275245 0.026404 0.598691 0.061 Uiso 1 1 calc R U . . .
C55 C 0.1187(4) -0.0201(5) 0.4124(4) 0.0443(19) Uani 1 1 d . . . . .
H55 H 0.078416 -0.031850 0.364845 0.053 Uiso 1 1 calc R U . . .
C54 C 0.0960(5) -0.0018(5) 0.4787(4) 0.048(2) Uani 1 1 d . . . . .
C57 C 0.5301(4) -0.0056(4) 0.2689(4) 0.0341(16) Uani 1 1 d . . . . .
H57 H 0.584025 0.002506 0.301772 0.041 Uiso 1 1 calc R U . . .
C58 C 0.5238(4) -0.0076(5) 0.1920(4) 0.0421(18) Uani 1 1 d . . . . .
H58 H 0.571742 -0.001962 0.172198 0.051 Uiso 1 1 calc R U . . .
C59 C 0.4444(4) -0.0183(5) 0.1435(4) 0.0407(18) Uani 1 1 d . . . . .
C60 C 0.3783(4) -0.0270(5) 0.1753(4) 0.0400(17) Uani 1 1 d . . . . .
H60 H 0.323868 -0.035240 0.143366 0.048 Uiso 1 1 calc R U . . .
C61 C 0.3889(4) -0.0241(4) 0.2538(3) 0.0303(15) Uani 1 1 d . . . . .
H61 H 0.341770 -0.029093 0.274658 0.036 Uiso 1 1 calc R U . . .
C62 C 0.4358(5) -0.0219(5) 0.0596(4) 0.049(2) Uani 1 1 d . . . . .
C63 C 0.3497(6) -0.0545(9) 0.0081(5) 0.108(5) Uani 1 1 d . . . . .
H63A H 0.314103 -0.092559 0.033743 0.162 Uiso 1 1 calc R U . . .
H63B H 0.352994 -0.083058 -0.039009 0.162 Uiso 1 1 calc R U . . .
H63C H 0.325821 -0.009199 -0.004198 0.162 Uiso 1 1 calc R U . . .
C64 C 0.2402(10) 0.0042(9) 0.7854(11) 0.132(7) Uani 0.874(17) 1 d D . P . .
H64A H 0.262295 -0.034003 0.816460 0.198 Uiso 0.874(17) 1 calc R U P . .
H64B H 0.280177 0.058628 0.798063 0.198 Uiso 0.874(17) 1 calc R U P . .
H64C H 0.231309 -0.014373 0.731296 0.198 Uiso 0.874(17) 1 calc R U P . .
C65 C 0.0816(10) -0.0046(14) 0.7348(9) 0.162(10) Uani 0.874(17) 1 d D . P . .
H65A H 0.033161 0.002926 0.751614 0.243 Uiso 0.874(17) 1 calc R U P . .
H65B H 0.067805 -0.060025 0.708763 0.243 Uiso 0.874(17) 1 calc R U P . .
H65C H 0.096551 0.035112 0.699572 0.243 Uiso 0.874(17) 1 calc R U P . .
N13 N 0.1539(6) 0.0078(5) 0.8022(5) 0.070(3) Uani 0.874(17) 1 d D . P . .
C66 C 0.1458(11) 0.0284(9) 0.8745(8) 0.107(6) Uani 0.874(17) 1 d D . P . .
H66 H 0.094166 0.035627 0.880311 0.128 Uiso 0.874(17) 1 calc R U P . .
O73 O 0.1970(16) 0.036(2) 0.9250(10) 0.338(18) Uani 0.874(17) 1 d D . P . .
C67 C 0.9295(13) 0.5900(10) 0.2863(14) 0.243(13) Uani 0.95(2) 1 d D . P . .
H67A H 0.966379 0.643783 0.283482 0.364 Uiso 0.95(2) 1 calc R U P . .
H67B H 0.962989 0.551895 0.299217 0.364 Uiso 0.95(2) 1 calc R U P . .
H67C H 0.899230 0.594560 0.325694 0.364 Uiso 0.95(2) 1 calc R U P . .
C68 C 0.7748(12) 0.5428(16) 0.2085(17) 0.247(14) Uani 0.95(2) 1 d D . P . .
H68A H 0.740628 0.537228 0.156335 0.371 Uiso 0.95(2) 1 calc R U P . .
H68B H 0.768404 0.588838 0.238806 0.371 Uiso 0.95(2) 1 calc R U P . .
H68C H 0.756626 0.492524 0.231302 0.371 Uiso 0.95(2) 1 calc R U P . .
N14 N 0.8650(10) 0.5576(8) 0.2071(12) 0.168(7) Uani 0.95(2) 1 d D . P . .
C69 C 0.8797(18) 0.5450(18) 0.1350(16) 0.272(15) Uani 0.95(2) 1 d D . P . .
H69 H 0.935946 0.553251 0.131708 0.326 Uiso 0.95(2) 1 calc R U P . .
O74 O 0.832(2) 0.527(3) 0.0837(14) 0.40(2) Uani 0.95(2) 1 d D . P . .
C70 C 0.0785(17) 0.2030(18) 0.4053(16) 0.224(15) Uani 0.81(2) 1 d D . P . .
H70A H 0.036307 0.214071 0.364151 0.336 Uiso 0.81(2) 1 calc R U P . .
H70B H 0.059010 0.146610 0.416222 0.336 Uiso 0.81(2) 1 calc R U P . .
H70C H 0.131099 0.210584 0.389524 0.336 Uiso 0.81(2) 1 calc R U P . .
C71 C 0.1024(16) 0.3496(15) 0.461(2) 0.34(2) Uani 0.81(2) 1 d D . P . .
H71A H 0.073998 0.350587 0.408358 0.514 Uiso 0.81(2) 1 calc R U P . .
H71B H 0.077318 0.376278 0.495474 0.514 Uiso 0.81(2) 1 calc R U P . .
H71C H 0.161901 0.378737 0.470297 0.514 Uiso 0.81(2) 1 calc R U P . .
N15 N 0.0931(11) 0.2621(14) 0.4773(12) 0.178(9) Uani 0.81(2) 1 d D . P . .
C72 C 0.129(2) 0.248(3) 0.5502(15) 0.34(3) Uani 0.81(2) 1 d D . P . .
H72 H 0.184679 0.242935 0.559065 0.409 Uiso 0.81(2) 1 calc R U P . .
O75 O 0.1020(10) 0.2427(13) 0.5947(9) 0.191(9) Uani 0.81(2) 1 d D . P . .


_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 O11 2.017(4) . ?
Zn1 N11 2.027(5) . ?
Zn1 O12 2.036(4) 2_656 ?
Zn1 O10 2.056(5) 2_656 ?
Zn1 O9 2.077(4) . ?
Zn1 Zn1 2.9788(13) 2_656 ?
O1 C15 1.248(8) . ?
O1 Zn2 2.034(5) . ?
C1 N1 1.331(8) . ?
C1 C2 1.383(9) . ?
C1 H1 0.9500 . ?
N1 C5 1.340(8) . ?
N1 Zn3 2.029(5) . ?
Zn2 N4 2.025(5) . ?
Zn2 O6 2.033(4) 1_554 ?
Zn2 O8 2.033(4) 1_654 ?
Zn2 O3 2.070(5) 1_545 ?
Zn2 Zn3 2.9646(9) 1_554 ?
O2 C15 1.259(8) . ?
O2 Zn3 2.069(5) 1_554 ?
N2 C6 1.270(9) . ?
N2 N3 1.394(8) . ?
C2 C3 1.383(9) . ?
C2 H2 0.9500 . ?
Zn3 O5 2.019(4) . ?
Zn3 O7 2.022(4) 1_655 ?
Zn3 O4 2.080(4) 1_546 ?
O3 C28 1.239(8) . ?
N3 C8 1.286(11) . ?
C3 C4 1.397(10) . ?
C3 C6 1.505(8) . ?
O4 C28 1.255(8) . ?
N4 C12 1.331(9) . ?
N4 C13 1.348(9) . ?
C4 C5 1.365(9) . ?
C4 H4 0.9500 . ?
O5 C29 1.243(8) . ?
N5 N6 1.188(9) . ?
N5 C19 1.447(10) . ?
C5 H5 0.9500 . ?
O6 C29 1.252(8) . ?
N6 C22 1.492(11) . ?
C6 C7 1.480(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O7 C42 1.236(8) . ?
N7 N8 1.237(9) . ?
N7 C33 1.440(9) . ?
C8 C9 1.461(13) . ?
C8 C10 1.488(10) . ?
O8 C42 1.254(8) . ?
N8 C36 1.412(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N9 N9 1.220(13) 2_666 ?
N9 C47 1.447(9) . ?
O9 C43 1.248(7) . ?
C10 C14 1.384(11) . ?
C10 C11 1.398(12) . ?
N10 N10 1.245(12) 2_556 ?
N10 C54 1.423(9) . ?
O10 C43 1.261(8) . ?
C11 C12 1.383(10) . ?
C11 H11 0.9500 . ?
O11 C50 1.243(7) . ?
N11 C57 1.345(8) . ?
N11 C61 1.346(8) . ?
C12 H12 0.9500 . ?
O12 C50 1.249(7) . ?
N12 C62 1.281(9) . ?
N12 N12 1.395(11) 2_655 ?
C13 C14 1.371(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.504(9) . ?
C16 C21 1.385(11) . ?
C16 C17 1.388(9) . ?
C17 C18 1.410(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(12) . ?
C20 C21 1.384(11) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.346(13) . ?
C22 C27 1.371(13) . ?
C27 C26 1.393(11) . ?
C27 H27 0.9500 . ?
C24 C23 1.357(12) . ?
C24 C25 1.371(11) . ?
C24 H24 0.9500 . ?
C23 H23 0.9500 . ?
C26 C25 1.368(10) . ?
C26 H26 0.9500 . ?
C25 C28 1.504(9) . ?
C29 C30 1.516(8) . ?
C30 C31 1.370(9) . ?
C30 C35 1.393(9) . ?
C35 C34 1.384(9) . ?
C35 H35 0.9500 . ?
C32 C31 1.372(10) . ?
C32 C33 1.383(11) . ?
C32 H32 0.9500 . ?
C31 H31 0.9500 . ?
C34 C33 1.377(10) . ?
C34 H34 0.9500 . ?
C36 C41 1.396(10) . ?
C36 C37 1.400(10) . ?
C41 C40 1.390(9) . ?
C41 H41 0.9500 . ?
C38 C37 1.373(9) . ?
C38 C39 1.394(9) . ?
C38 H38 0.9500 . ?
C37 H37 0.9500 . ?
C40 C39 1.392(9) . ?
C40 H40 0.9500 . ?
C39 C42 1.499(8) . ?
C43 C44 1.500(9) . ?
C44 C45 1.360(10) . ?
C44 C49 1.379(11) . ?
C49 C48 1.385(11) . ?
C49 H49 0.9500 . ?
C46 C47 1.333(12) . ?
C46 C45 1.397(12) . ?
C46 H46 0.9500 . ?
C45 H45 0.9500 . ?
C48 C47 1.386(11) . ?
C48 H48 0.9500 . ?
C50 C51 1.505(8) . ?
C51 C56 1.381(9) . ?
C51 C52 1.394(9) . ?
C56 C55 1.381(9) . ?
C56 H56 0.9500 . ?
C53 C52 1.377(10) . ?
C53 C54 1.384(11) . ?
C53 H53 0.9500 . ?
C52 H52 0.9500 . ?
C55 C54 1.386(10) . ?
C55 H55 0.9500 . ?
C57 C58 1.371(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.403(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.356(10) . ?
C59 C62 1.492(9) . ?
C60 C61 1.390(9) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.499(11) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 N13 1.586(15) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 N13 1.492(15) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
N13 C66 1.384(15) . ?
C66 O73 1.090(18) . ?
C66 H66 0.9500 . ?
C67 N14 1.574(18) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 N14 1.500(17) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N14 C69 1.40(2) . ?
C69 O74 1.06(2) . ?
C69 H69 0.9500 . ?
C70 N15 1.540(19) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N15 1.514(19) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
N15 C72 1.39(2) . ?
C72 O75 1.01(2) . ?
C72 H72 0.9500 . ?

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
O11 Zn1 N11 101.31(19) . . ?
O11 Zn1 O12 158.39(17) . 2_656 ?
N11 Zn1 O12 100.19(19) . 2_656 ?
O11 Zn1 O10 90.81(19) . 2_656 ?
N11 Zn1 O10 103.4(2) . 2_656 ?
O12 Zn1 O10 86.3(2) 2_656 2_656 ?
O11 Zn1 O9 88.09(19) . . ?
N11 Zn1 O9 97.03(19) . . ?
O12 Zn1 O9 87.14(19) 2_656 . ?
O10 Zn1 O9 159.38(18) 2_656 . ?
O11 Zn1 Zn1 80.67(12) . 2_656 ?
N11 Zn1 Zn1 173.31(15) . 2_656 ?
O12 Zn1 Zn1 77.73(13) 2_656 2_656 ?
O10 Zn1 Zn1 82.92(13) 2_656 2_656 ?
O9 Zn1 Zn1 76.58(13) . 2_656 ?
C15 O1 Zn2 121.9(4) . . ?
N1 C1 C2 122.8(6) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 N1 C5 118.3(5) . . ?
C1 N1 Zn3 121.2(4) . . ?
C5 N1 Zn3 120.5(4) . . ?
N4 Zn2 O6 95.7(2) . 1_554 ?
N4 Zn2 O8 109.0(2) . 1_654 ?
O6 Zn2 O8 155.36(19) 1_554 1_654 ?
N4 Zn2 O1 97.7(2) . . ?
O6 Zn2 O1 88.1(2) 1_554 . ?
O8 Zn2 O1 89.7(2) 1_654 . ?
N4 Zn2 O3 98.0(2) . 1_545 ?
O6 Zn2 O3 88.0(2) 1_554 1_545 ?
O8 Zn2 O3 87.5(2) 1_654 1_545 ?
O1 Zn2 O3 164.07(18) . 1_545 ?
N4 Zn2 Zn3 170.04(15) . 1_554 ?
O6 Zn2 Zn3 74.67(13) 1_554 1_554 ?
O8 Zn2 Zn3 80.68(13) 1_654 1_554 ?
O1 Zn2 Zn3 84.53(13) . 1_554 ?
O3 Zn2 Zn3 79.54(12) 1_545 1_554 ?
C15 O2 Zn3 132.7(5) . 1_554 ?
C6 N2 N3 116.4(6) . . ?
C1 C2 C3 118.8(6) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
O5 Zn3 O7 162.39(18) . 1_655 ?
O5 Zn3 N1 99.25(19) . . ?
O7 Zn3 N1 98.4(2) 1_655 . ?
O5 Zn3 O2 88.1(2) . 1_556 ?
O7 Zn3 O2 89.0(2) 1_655 1_556 ?
N1 Zn3 O2 100.4(2) . 1_556 ?
O5 Zn3 O4 90.35(19) . 1_546 ?
O7 Zn3 O4 84.9(2) 1_655 1_546 ?
N1 Zn3 O4 104.5(2) . 1_546 ?
O2 Zn3 O4 155.0(2) 1_556 1_546 ?
O5 Zn3 Zn2 84.45(12) . 1_556 ?
O7 Zn3 Zn2 78.03(13) 1_655 1_556 ?
N1 Zn3 Zn2 173.98(15) . 1_556 ?
O2 Zn3 Zn2 74.90(14) 1_556 1_556 ?
O4 Zn3 Zn2 80.07(14) 1_546 1_556 ?
C28 O3 Zn2 125.1(4) . 1_565 ?
C8 N3 N2 115.5(7) . . ?
C2 C3 C4 118.2(6) . . ?
C2 C3 C6 121.5(6) . . ?
C4 C3 C6 120.3(6) . . ?
C28 O4 Zn3 123.8(4) . 1_564 ?
C12 N4 C13 117.5(6) . . ?
C12 N4 Zn2 119.7(5) . . ?
C13 N4 Zn2 122.7(5) . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C29 O5 Zn3 120.8(4) . . ?
N6 N5 C19 110.3(8) . . ?
N1 C5 C4 122.8(6) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C29 O6 Zn2 133.0(4) . 1_556 ?
N5 N6 C22 110.9(8) . . ?
N2 C6 C7 125.6(6) . . ?
N2 C6 C3 114.3(6) . . ?
C7 C6 C3 120.1(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C42 O7 Zn3 129.9(4) . 1_455 ?
N8 N7 C33 113.8(6) . . ?
N3 C8 C9 124.8(7) . . ?
N3 C8 C10 114.2(8) . . ?
C9 C8 C10 121.0(8) . . ?
C42 O8 Zn2 125.3(4) . 1_456 ?
N7 N8 C36 113.9(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N9 N9 C47 113.3(9) 2_666 . ?
C43 O9 Zn1 129.5(5) . . ?
C14 C10 C11 117.6(7) . . ?
C14 C10 C8 123.0(8) . . ?
C11 C10 C8 119.5(8) . . ?
N10 N10 C54 114.5(8) 2_556 . ?
C43 O10 Zn1 122.2(4) . 2_656 ?
C12 C11 C10 118.5(8) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C50 O11 Zn1 126.4(4) . . ?
C57 N11 C61 117.4(5) . . ?
C57 N11 Zn1 120.4(4) . . ?
C61 N11 Zn1 122.2(4) . . ?
N4 C12 C11 123.7(7) . . ?
N4 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C50 O12 Zn1 129.2(4) . 2_656 ?
C62 N12 N12 114.4(8) . 2_655 ?
N4 C13 C14 122.4(7) . . ?
N4 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C10 120.2(7) . . ?
C13 C14 H14 119.9 . . ?
C10 C14 H14 119.9 . . ?
O1 C15 O2 125.7(6) . . ?
O1 C15 C16 117.4(6) . . ?
O2 C15 C16 116.8(6) . . ?
C21 C16 C17 120.4(7) . . ?
C21 C16 C15 119.3(6) . . ?
C17 C16 C15 120.3(6) . . ?
C16 C17 C18 117.8(7) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
C19 C18 C17 121.7(7) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 119.6(7) . . ?
C18 C19 N5 126.3(8) . . ?
C20 C19 N5 114.0(8) . . ?
C21 C20 C19 119.4(8) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C16 121.0(8) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C23 C22 C27 119.6(8) . . ?
C23 C22 N6 115.3(8) . . ?
C27 C22 N6 125.0(8) . . ?
C22 C27 C26 120.4(8) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C23 C24 C25 123.6(9) . . ?
C23 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
C22 C23 C24 119.2(10) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C26 C27 120.1(8) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C25 C24 116.9(7) . . ?
C26 C25 C28 121.8(7) . . ?
C24 C25 C28 121.4(7) . . ?
O3 C28 O4 126.9(6) . . ?
O3 C28 C25 115.9(6) . . ?
O4 C28 C25 116.9(6) . . ?
O5 C29 O6 127.0(6) . . ?
O5 C29 C30 117.0(5) . . ?
O6 C29 C30 116.0(6) . . ?
C31 C30 C35 119.0(6) . . ?
C31 C30 C29 121.1(6) . . ?
C35 C30 C29 120.0(6) . . ?
C34 C35 C30 120.0(6) . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C31 C32 C33 119.4(7) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C30 C31 C32 121.5(7) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C33 C34 C35 120.0(7) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C33 C32 120.1(7) . . ?
C34 C33 N7 115.3(7) . . ?
C32 C33 N7 124.5(7) . . ?
C41 C36 C37 119.6(6) . . ?
C41 C36 N8 124.5(7) . . ?
C37 C36 N8 115.9(6) . . ?
C40 C41 C36 119.8(7) . . ?
C40 C41 H41 120.1 . . ?
C36 C41 H41 120.1 . . ?
C37 C38 C39 120.9(7) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C37 C36 120.0(7) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C41 C40 C39 120.5(7) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C39 C38 119.2(6) . . ?
C40 C39 C42 119.4(6) . . ?
C38 C39 C42 121.4(6) . . ?
O7 C42 O8 125.8(6) . . ?
O7 C42 C39 117.4(6) . . ?
O8 C42 C39 116.7(6) . . ?
O9 C43 O10 127.0(6) . . ?
O9 C43 C44 116.0(6) . . ?
O10 C43 C44 116.9(6) . . ?
C45 C44 C49 117.9(7) . . ?
C45 C44 C43 121.3(7) . . ?
C49 C44 C43 120.8(6) . . ?
C44 C49 C48 121.4(8) . . ?
C44 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C47 C46 C45 120.4(8) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C44 C45 C46 121.1(8) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C49 C48 C47 118.9(8) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C46 C47 C48 120.2(7) . . ?
C46 C47 N9 125.2(7) . . ?
C48 C47 N9 114.6(7) . . ?
O11 C50 O12 125.9(5) . . ?
O11 C50 C51 117.8(5) . . ?
O12 C50 C51 116.3(5) . . ?
C56 C51 C52 119.7(6) . . ?
C56 C51 C50 120.0(6) . . ?
C52 C51 C50 120.2(6) . . ?
C55 C56 C51 119.9(6) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C52 C53 C54 119.2(7) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C53 C52 C51 120.6(7) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C56 C55 C54 120.0(6) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C53 C54 C55 120.6(7) . . ?
C53 C54 N10 123.7(7) . . ?
C55 C54 N10 115.7(7) . . ?
N11 C57 C58 124.1(6) . . ?
N11 C57 H57 118.0 . . ?
C58 C57 H57 118.0 . . ?
C57 C58 C59 118.0(6) . . ?
C57 C58 H58 121.0 . . ?
C59 C58 H58 121.0 . . ?
C60 C59 C58 118.2(6) . . ?
C60 C59 C62 122.8(6) . . ?
C58 C59 C62 119.1(6) . . ?
C59 C60 C61 121.0(6) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
N11 C61 C60 121.3(6) . . ?
N11 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
N12 C62 C59 115.1(6) . . ?
N12 C62 C63 126.8(7) . . ?
C59 C62 C63 118.1(7) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N13 C64 H64A 109.5 . . ?
N13 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N13 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N13 C65 H65A 109.5 . . ?
N13 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N13 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 N13 C65 120.3(13) . . ?
C66 N13 C64 122.8(12) . . ?
C65 N13 C64 116.7(12) . . ?
O73 C66 N13 122(2) . . ?
O73 C66 H66 119.0 . . ?
N13 C66 H66 119.0 . . ?
N14 C67 H67A 109.5 . . ?
N14 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N14 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N14 C68 H68A 109.5 . . ?
N14 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N14 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C69 N14 C68 115.4(17) . . ?
C69 N14 C67 129.4(18) . . ?
C68 N14 C67 115.0(16) . . ?
O74 C69 N14 124(3) . . ?
O74 C69 H69 118.0 . . ?
N14 C69 H69 118.0 . . ?
N15 C70 H70A 109.5 . . ?
N15 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N15 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N15 C71 H71A 109.5 . . ?
N15 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N15 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 N15 C71 118(2) . . ?
C72 N15 C70 123(2) . . ?
C71 N15 C70 113.2(19) . . ?
O75 C72 N15 126(3) . . ?
O75 C72 H72 117.1 . . ?
N15 C72 H72 117.1 . . ?

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
C2 C1 N1 C5 -0.3(10) . . . . ?
C2 C1 N1 Zn3 -179.2(5) . . . . ?
N1 C1 C2 C3 -0.1(10) . . . . ?
C6 N2 N3 C8 112.0(9) . . . . ?
C1 C2 C3 C4 -0.4(10) . . . . ?
C1 C2 C3 C6 179.7(6) . . . . ?
C2 C3 C4 C5 1.3(12) . . . . ?
C6 C3 C4 C5 -178.8(7) . . . . ?
C1 N1 C5 C4 1.3(11) . . . . ?
Zn3 N1 C5 C4 -179.8(6) . . . . ?
C3 C4 C5 N1 -1.8(13) . . . . ?
C19 N5 N6 C22 -179.6(7) . . . . ?
N3 N2 C6 C7 -2.0(13) . . . . ?
N3 N2 C6 C3 176.8(7) . . . . ?
C2 C3 C6 N2 169.2(7) . . . . ?
C4 C3 C6 N2 -10.8(11) . . . . ?
C2 C3 C6 C7 -12.0(11) . . . . ?
C4 C3 C6 C7 168.0(8) . . . . ?
N2 N3 C8 C9 -7.0(15) . . . . ?
N2 N3 C8 C10 175.0(7) . . . . ?
C33 N7 N8 C36 177.8(7) . . . . ?
N3 C8 C10 C14 -17.2(13) . . . . ?
C9 C8 C10 C14 164.8(11) . . . . ?
N3 C8 C10 C11 162.4(9) . . . . ?
C9 C8 C10 C11 -15.7(15) . . . . ?
C14 C10 C11 C12 0.1(14) . . . . ?
C8 C10 C11 C12 -179.5(9) . . . . ?
C13 N4 C12 C11 2.6(13) . . . . ?
Zn2 N4 C12 C11 178.7(7) . . . . ?
C10 C11 C12 N4 -2.0(15) . . . . ?
C12 N4 C13 C14 -1.4(12) . . . . ?
Zn2 N4 C13 C14 -177.4(7) . . . . ?
N4 C13 C14 C10 -0.3(14) . . . . ?
C11 C10 C14 C13 1.0(13) . . . . ?
C8 C10 C14 C13 -179.5(9) . . . . ?
Zn2 O1 C15 O2 -6.4(9) . . . . ?
Zn2 O1 C15 C16 172.8(4) . . . . ?
Zn3 O2 C15 O1 6.5(11) 1_554 . . . ?
Zn3 O2 C15 C16 -172.7(4) 1_554 . . . ?
O1 C15 C16 C21 179.8(7) . . . . ?
O2 C15 C16 C21 -1.0(10) . . . . ?
O1 C15 C16 C17 -2.7(10) . . . . ?
O2 C15 C16 C17 176.5(6) . . . . ?
C21 C16 C17 C18 1.5(11) . . . . ?
C15 C16 C17 C18 -176.0(6) . . . . ?
C16 C17 C18 C19 0.2(11) . . . . ?
C17 C18 C19 C20 -1.5(13) . . . . ?
C17 C18 C19 N5 176.1(8) . . . . ?
N6 N5 C19 C18 -3.6(13) . . . . ?
N6 N5 C19 C20 174.1(9) . . . . ?
C18 C19 C20 C21 1.1(15) . . . . ?
N5 C19 C20 C21 -176.8(9) . . . . ?
C19 C20 C21 C16 0.6(16) . . . . ?
C17 C16 C21 C20 -2.0(14) . . . . ?
C15 C16 C21 C20 175.5(8) . . . . ?
N5 N6 C22 C23 -175.3(11) . . . . ?
N5 N6 C22 C27 7.8(14) . . . . ?
C23 C22 C27 C26 -2.3(17) . . . . ?
N6 C22 C27 C26 174.5(10) . . . . ?
C27 C22 C23 C24 5(2) . . . . ?
N6 C22 C23 C24 -172.5(12) . . . . ?
C25 C24 C23 C22 -5(2) . . . . ?
C22 C27 C26 C25 0.1(16) . . . . ?
C27 C26 C25 C24 -0.3(15) . . . . ?
C27 C26 C25 C28 179.2(8) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C23 C24 C25 C28 -176.8(12) . . . . ?
Zn2 O3 C28 O4 -27.8(10) 1_565 . . . ?
Zn2 O3 C28 C25 158.7(4) 1_565 . . . ?
Zn3 O4 C28 O3 26.0(9) 1_564 . . . ?
Zn3 O4 C28 C25 -160.6(4) 1_564 . . . ?
C26 C25 C28 O3 177.2(8) . . . . ?
C24 C25 C28 O3 -3.3(12) . . . . ?
C26 C25 C28 O4 3.0(10) . . . . ?
C24 C25 C28 O4 -177.5(9) . . . . ?
Zn3 O5 C29 O6 -3.6(10) . . . . ?
Zn3 O5 C29 C30 176.6(4) . . . . ?
Zn2 O6 C29 O5 3.5(12) 1_556 . . . ?
Zn2 O6 C29 C30 -176.8(5) 1_556 . . . ?
O5 C29 C30 C31 -179.8(7) . . . . ?
O6 C29 C30 C31 0.4(11) . . . . ?
O5 C29 C30 C35 0.8(10) . . . . ?
O6 C29 C30 C35 -179.0(7) . . . . ?
C31 C30 C35 C34 0.9(12) . . . . ?
C29 C30 C35 C34 -179.7(7) . . . . ?
C35 C30 C31 C32 -2.2(13) . . . . ?
C29 C30 C31 C32 178.3(8) . . . . ?
C33 C32 C31 C30 2.4(16) . . . . ?
C30 C35 C34 C33 0.2(12) . . . . ?
C35 C34 C33 C32 -0.1(14) . . . . ?
C35 C34 C33 N7 177.9(7) . . . . ?
C31 C32 C33 C34 -1.2(15) . . . . ?
C31 C32 C33 N7 -178.9(9) . . . . ?
N8 N7 C33 C34 -176.4(8) . . . . ?
N8 N7 C33 C32 1.5(14) . . . . ?
N7 N8 C36 C41 -0.5(13) . . . . ?
N7 N8 C36 C37 178.7(8) . . . . ?
C37 C36 C41 C40 1.8(13) . . . . ?
N8 C36 C41 C40 -179.1(8) . . . . ?
C39 C38 C37 C36 0.2(13) . . . . ?
C41 C36 C37 C38 -1.4(13) . . . . ?
N8 C36 C37 C38 179.4(8) . . . . ?
C36 C41 C40 C39 -1.0(13) . . . . ?
C41 C40 C39 C38 -0.1(11) . . . . ?
C41 C40 C39 C42 -179.3(7) . . . . ?
C37 C38 C39 C40 0.5(11) . . . . ?
C37 C38 C39 C42 179.7(7) . . . . ?
Zn3 O7 C42 O8 -5.3(10) 1_455 . . . ?
Zn3 O7 C42 C39 173.4(4) 1_455 . . . ?
Zn2 O8 C42 O7 7.2(10) 1_456 . . . ?
Zn2 O8 C42 C39 -171.5(4) 1_456 . . . ?
C40 C39 C42 O7 -0.7(9) . . . . ?
C38 C39 C42 O7 -179.8(6) . . . . ?
C40 C39 C42 O8 178.2(6) . . . . ?
C38 C39 C42 O8 -1.0(10) . . . . ?
Zn1 O9 C43 O10 18.8(9) . . . . ?
Zn1 O9 C43 C44 -162.6(4) . . . . ?
Zn1 O10 C43 O9 -14.0(9) 2_656 . . . ?
Zn1 O10 C43 C44 167.4(4) 2_656 . . . ?
O9 C43 C44 C45 162.7(8) . . . . ?
O10 C43 C44 C45 -18.5(11) . . . . ?
O9 C43 C44 C49 -16.5(10) . . . . ?
O10 C43 C44 C49 162.2(7) . . . . ?
C45 C44 C49 C48 -4.5(15) . . . . ?
C43 C44 C49 C48 174.8(8) . . . . ?
C49 C44 C45 C46 3.1(17) . . . . ?
C43 C44 C45 C46 -176.2(10) . . . . ?
C47 C46 C45 C44 0(2) . . . . ?
C44 C49 C48 C47 3.2(16) . . . . ?
C45 C46 C47 C48 -1.0(19) . . . . ?
C45 C46 C47 N9 179.8(11) . . . . ?
C49 C48 C47 C46 -0.4(16) . . . . ?
C49 C48 C47 N9 178.9(9) . . . . ?
N9 N9 C47 C46 -4.1(17) 2_666 . . . ?
N9 N9 C47 C48 176.6(11) 2_666 . . . ?
Zn1 O11 C50 O12 -4.3(9) . . . . ?
Zn1 O11 C50 C51 173.7(4) . . . . ?
Zn1 O12 C50 O11 4.0(10) 2_656 . . . ?
Zn1 O12 C50 C51 -174.0(4) 2_656 . . . ?
O11 C50 C51 C56 10.2(10) . . . . ?
O12 C50 C51 C56 -171.6(6) . . . . ?
O11 C50 C51 C52 -175.3(7) . . . . ?
O12 C50 C51 C52 2.9(10) . . . . ?
C52 C51 C56 C55 3.3(11) . . . . ?
C50 C51 C56 C55 177.9(7) . . . . ?
C54 C53 C52 C51 0.1(14) . . . . ?
C56 C51 C52 C53 -2.4(13) . . . . ?
C50 C51 C52 C53 -177.0(8) . . . . ?
C51 C56 C55 C54 -2.0(12) . . . . ?
C52 C53 C54 C55 1.2(14) . . . . ?
C52 C53 C54 N10 179.8(9) . . . . ?
C56 C55 C54 C53 -0.3(13) . . . . ?
C56 C55 C54 N10 -179.0(7) . . . . ?
N10 N10 C54 C53 -6.5(15) 2_556 . . . ?
N10 N10 C54 C55 172.1(10) 2_556 . . . ?
C61 N11 C57 C58 -1.4(10) . . . . ?
Zn1 N11 C57 C58 179.1(6) . . . . ?
N11 C57 C58 C59 1.0(12) . . . . ?
C57 C58 C59 C60 -0.8(12) . . . . ?
C57 C58 C59 C62 -179.2(7) . . . . ?
C58 C59 C60 C61 1.0(12) . . . . ?
C62 C59 C60 C61 179.4(7) . . . . ?
C57 N11 C61 C60 1.6(10) . . . . ?
Zn1 N11 C61 C60 -178.9(5) . . . . ?
C59 C60 C61 N11 -1.5(11) . . . . ?
N12 N12 C62 C59 -179.2(9) 2_655 . . . ?
N12 N12 C62 C63 3.4(16) 2_655 . . . ?
C60 C59 C62 N12 168.4(8) . . . . ?
C58 C59 C62 N12 -13.3(12) . . . . ?
C60 C59 C62 C63 -13.9(14) . . . . ?
C58 C59 C62 C63 164.4(10) . . . . ?
C65 N13 C66 O73 179(3) . . . . ?
C64 N13 C66 O73 -7(3) . . . . ?
C68 N14 C69 O74 1(6) . . . . ?
C67 N14 C69 O74 -176(4) . . . . ?
C71 N15 C72 O75 88(6) . . . . ?
C70 N15 C72 O75 -120(5) . . . . ?

_refine_diff_density_max         1.789
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.106







