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

data_p2_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2225619'
loop_
_audit_author_name
_audit_author_address
dingtao
;Xi An Polytechnic University
China
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-02-21 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            'C92 H45 N16 O32.50 Zn8'
_chemical_formula_weight         2417.40

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   14.133(3)
_cell_length_b                   24.331(4)
_cell_length_c                   14.139(2)
_cell_angle_alpha                90
_cell_angle_beta                 119.109(4)
_cell_angle_gamma                90
_cell_volume                     4247.7(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    7618
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.32

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_F_000             1209
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.161
_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      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34543
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.649
_diffrn_reflns_theta_max         26.354
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15453
_reflns_number_gt                10465
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1676P)²+2.1197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15453
_refine_ls_number_parameters     666
_refine_ls_number_restraints     2109
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0881
_refine_ls_wR_factor_ref         0.2681
_refine_ls_wR_factor_gt          0.2322
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.012
_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 0.35447(14) 0.34955(10) -0.14235(16) 0.0470(7) Uani 1 1 d . U . . .
Zn3 Zn 0.8029(2) 0.40604(8) 0.1903(2) 0.0346(6) Uani 0.836(4) 1 d . U P A .
Zn2 Zn 0.7047(2) 0.29606(11) 0.3115(2) 0.0334(7) Uani 0.688(4) 1 d . U P . .
Zn4 Zn 1.15672(13) 0.35337(8) 0.64430(15) 0.0344(5) Uani 1 1 d . U . . .
Zn1S Zn 0.8206(9) 0.3021(5) 0.1899(11) 0.040(3) Uani 0.162(4) 1 d D U P A 2
O1S O 0.944(3) 0.2361(17) 0.232(4) 0.067(12) Uani 0.25 1 d D U P A 2
H1S1 H 0.971517 0.227740 0.184001 0.080 Uiso 0.25 1 calc R U P A 2
H1S2 H 0.969632 0.216243 0.297756 0.080 Uiso 0.25 1 calc R U P A 2
Zn2S Zn 0.7014(5) 0.4083(3) 0.3051(6) 0.0305(12) Uani 0.314(4) 1 d . U P A 2
C1_1 C 0.5224(15) 0.3166(9) 0.0933(18) 0.037(3) Uani 0.656(13) 1 d D U P A 1
H1_1 H 0.476716 0.292268 0.105214 0.045 Uiso 0.656(13) 1 calc R U P A 1
C2_1 C 0.5836(17) 0.3737(9) 0.0206(18) 0.041(3) Uani 0.656(13) 1 d D U P A 1
H2_1 H 0.592002 0.395095 -0.031149 0.050 Uiso 0.656(13) 1 calc R U P A 1
N1_1 N 0.4943(16) 0.3447(9) -0.0008(18) 0.033(3) Uani 0.656(13) 1 d D U P A 1
N2_1 N 0.6220(14) 0.3287(8) 0.1635(15) 0.036(3) Uani 0.656(13) 1 d D U P A 1
N3_1 N 0.6592(15) 0.3684(9) 0.1249(17) 0.041(3) Uani 0.656(13) 1 d D U P A 1
C1_2 C 0.589(3) 0.3280(16) 0.020(3) 0.042(4) Uani 0.344(13) 1 d D U P A 2
H1_2 H 0.599568 0.306221 -0.030685 0.050 Uiso 0.344(13) 1 calc R U P A 2
C2_2 C 0.520(3) 0.3786(16) 0.091(3) 0.037(4) Uani 0.344(13) 1 d D U P A 2
H2_2 H 0.469475 0.399453 0.102511 0.044 Uiso 0.344(13) 1 calc R U P A 2
N1_2 N 0.496(3) 0.3533(17) -0.003(3) 0.036(4) Uani 0.344(13) 1 d D U P A 2
N2_2 N 0.663(2) 0.3369(15) 0.118(3) 0.037(3) Uani 0.344(13) 1 d D U P A 2
N3_2 N 0.625(2) 0.3701(14) 0.166(2) 0.033(3) Uani 0.344(13) 1 d D U P A 2
C1_3 C 0.9887(13) 0.3798(7) 0.4146(15) 0.051(4) Uani 1 1 d D U . . .
H1_3 H 1.034008 0.405223 0.404584 0.061 Uiso 1 1 calc R U . . .
C2_3 C 0.9370(12) 0.3201(7) 0.4797(13) 0.044(3) Uani 1 1 d D U . . .
H2_3 H 0.935790 0.292124 0.525981 0.053 Uiso 1 1 calc R U . . .
N1_3 N 1.0231(7) 0.3520(6) 0.5050(9) 0.032(2) Uani 1 1 d D U . . .
N2_3 N 0.8884(10) 0.3708(5) 0.3387(11) 0.038(3) Uani 1 1 d D U . . .
N3_3 N 0.8525(9) 0.3316(5) 0.3823(10) 0.035(2) Uani 1 1 d D U . . .
O1_4 O 0.4064(9) 0.3475(6) -0.2544(10) 0.055(2) Uani 1 1 d D U . . .
C1_4 C 0.3633(11) 0.3534(9) -0.3515(12) 0.066(3) Uani 1 1 d D U . . .
O2_4 O 0.2664(9) 0.3474(7) -0.4123(10) 0.058(3) Uani 1 1 d D U . . .
C2_4 C 0.4415(10) 0.3568(6) -0.3950(11) 0.080(3) Uani 1 1 d DG U . . .
C3_4 C 0.5303(12) 0.3917(7) -0.3575(12) 0.084(3) Uani 1 1 d G U . . .
C4_4 C 0.5966(11) 0.3906(7) -0.4047(15) 0.094(4) Uani 1 1 d G U . . .
H4_4 H 0.657290 0.414479 -0.379127 0.113 Uiso 1 1 calc R U . . .
C5_4 C 0.5740(13) 0.3546(8) -0.4895(14) 0.103(4) Uani 1 1 d DG U . . .
C6_4 C 0.4851(14) 0.3197(7) -0.5270(13) 0.100(4) Uani 1 1 d G U . . .
H6_4 H 0.469664 0.295088 -0.584872 0.120 Uiso 1 1 calc R U . . .
C7_4 C 0.4189(11) 0.3208(6) -0.4797(13) 0.087(4) Uani 1 1 d G U . . .
H7_4 H 0.358150 0.296892 -0.505317 0.104 Uiso 1 1 calc R U . . .
C9_4 C 0.5619(12) 0.4311(6) -0.2691(12) 0.085(4) Uani 1 1 d G U . . .
C10_4 C 0.6646(10) 0.4397(7) -0.1818(14) 0.087(4) Uani 1 1 d G U . . .
H10_4 H 0.723964 0.418193 -0.174385 0.104 Uiso 1 1 calc R U . . .
C11_4 C 0.6806(10) 0.4798(8) -0.1054(12) 0.095(5) Uani 1 1 d G U . . .
H11_4 H 0.750795 0.485623 -0.045681 0.114 Uiso 1 1 calc R U . . .
C12_4 C 0.5938(13) 0.5113(7) -0.1162(13) 0.091(4) Uani 1 1 d G U . . .
H12_4 H 0.604658 0.538630 -0.063991 0.109 Uiso 1 1 calc R U . . .
C13_4 C 0.4910(11) 0.5027(7) -0.2036(14) 0.085(4) Uani 1 1 d G U . . .
N1_4 N 0.4751(9) 0.4626(7) -0.2800(12) 0.084(3) Uani 1 1 d G U . . .
C14_4 C 0.3829(11) 0.5325(5) -0.2416(13) 0.085(4) Uani 1 1 d G U . . .
C15_4 C 0.4036(9) 0.5883(5) -0.2433(13) 0.087(4) Uani 1 1 d DG U . . .
H15_4 H 0.471701 0.600079 -0.234000 0.104 Uiso 1 1 calc R U . . .
C16_4 C 0.3246(10) 0.6267(4) -0.2587(9) 0.080(4) Uani 1 1 d DG U . . .
C17_4 C 0.2250(9) 0.6094(5) -0.2724(12) 0.084(4) Uani 1 1 d DG U . . .
H17_4 H 0.171030 0.635735 -0.282944 0.101 Uiso 1 1 calc R U . . .
C18_4 C 0.2043(10) 0.5537(5) -0.2707(11) 0.084(4) Uani 1 1 d G U . . .
H18_4 H 0.136243 0.541902 -0.280003 0.101 Uiso 1 1 calc R U . . .
C19_4 C 0.2833(12) 0.5153(4) -0.2553(8) 0.081(3) Uani 1 1 d DG U . . .
O7_4 O 0.4370(10) 0.7082(5) -0.2223(13) 0.074(4) Uani 1 1 d D U . . .
O6_4 O 0.1848(11) 0.4360(6) -0.3345(11) 0.066(3) Uani 1 1 d D U . . .
O5_4 O 0.3267(10) 0.4394(6) -0.1781(10) 0.054(3) Uani 1 1 d D U . . .
C20_4 C 0.2666(15) 0.4542(6) -0.2521(13) 0.058(3) Uani 1 1 d D U . . .
C21_4 C 0.3465(12) 0.6874(6) -0.2610(15) 0.079(4) Uani 1 1 d D U . . .
O4_4 O 0.676436 0.387258 -0.575281 0.140 Uani 1 1 d D U . . .
O3_4 O 0.6421(16) 0.3022(6) -0.5905(19) 0.105(4) Uani 1 1 d D U . . .
C8_4 C 0.632(2) 0.3472(7) -0.555(2) 0.113(5) Uani 1 1 d D U . . .
O8_4 O 0.2668(10) 0.7204(5) -0.3012(13) 0.071(3) Uani 1 1 d D U . . .
O1_5 O 0.8259(11) 0.7739(5) 0.3297(11) 0.064(4) Uani 1 1 d D U . . .
C1_5 C 0.7651(15) 0.7445(5) 0.2338(14) 0.082(4) Uani 1 1 d D U . . .
O2_5 O 0.6830(12) 0.7732(5) 0.1591(11) 0.066(4) Uani 1 1 d D U . . .
C2_5 C 0.7846(10) 0.6843(4) 0.2367(11) 0.089(4) Uani 1 1 d DG U . . .
C3_5 C 0.8866(9) 0.6615(4) 0.2726(14) 0.095(4) Uani 1 1 d DG U . . .
C4_5 C 0.8983(9) 0.6049(4) 0.2708(15) 0.094(4) Uani 1 1 d DG U . . .
H4_5 H 0.968042 0.589298 0.295345 0.113 Uiso 1 1 calc R U . . .
C5_5 C 0.8079(10) 0.5710(3) 0.2329(14) 0.099(4) Uani 1 1 d DG U . . .
C6_5 C 0.7059(9) 0.5938(5) 0.1969(15) 0.095(4) Uani 1 1 d DG U . . .
H6_5 H 0.644095 0.570620 0.171045 0.114 Uiso 1 1 calc R U . . .
C7_5 C 0.6942(9) 0.6504(5) 0.1988(13) 0.095(4) Uani 1 1 d DG U . . .
H7_5 H 0.624454 0.665989 0.174220 0.114 Uiso 1 1 calc R U . . .
C9_5 C 0.9756(11) 0.7020(6) 0.2805(14) 0.087(3) Uani 1 1 d DG U . . .
C10_5 C 1.0798(13) 0.6949(6) 0.3661(12) 0.095(4) Uani 1 1 d G U . . .
H10_5 H 1.094336 0.666437 0.417436 0.114 Uiso 1 1 calc R U . . .
C11_5 C 1.1629(10) 0.7293(7) 0.3766(12) 0.087(4) Uani 1 1 d G U . . .
H11_5 H 1.234201 0.724362 0.435099 0.104 Uiso 1 1 calc R U . . .
C12_5 C 1.1417(11) 0.7708(6) 0.3014(15) 0.091(4) Uani 1 1 d G U . . .
H12_5 H 1.198516 0.794362 0.308621 0.109 Uiso 1 1 calc R U . . .
C13_5 C 1.0375(13) 0.7780(5) 0.2158(12) 0.089(3) Uani 1 1 d DG U . . .
N1_5 N 0.9544(10) 0.7436(6) 0.2053(11) 0.090(3) Uani 1 1 d G U . . .
C14_5 C 1.0127(14) 0.8255(6) 0.1349(12) 0.091(3) Uani 1 1 d DG U . . .
C15_5 C 1.0835(12) 0.8252(6) 0.0930(13) 0.098(3) Uani 1 1 d DG U . . .
H15_5 H 1.143602 0.800824 0.121733 0.118 Uiso 1 1 calc R U . . .
C16_5 C 1.0664(11) 0.8606(5) 0.0089(11) 0.097(3) Uani 1 1 d DG U . . .
C17_5 C 0.9784(13) 0.8962(6) -0.0332(11) 0.097(3) Uani 1 1 d DG U . . .
H17_5 H 0.966702 0.920413 -0.090596 0.116 Uiso 1 1 calc R U . . .
C18_5 C 0.9076(11) 0.8965(6) 0.0088(13) 0.096(4) Uani 1 1 d G U . . .
H18_5 H 0.847459 0.920864 -0.019949 0.115 Uiso 1 1 calc R U . . .
C19_5 C 0.9247(11) 0.8611(5) 0.0929(12) 0.086(3) Uani 1 1 d DG U . . .
O7_5 O 1.1582(17) 0.8063(6) -0.0548(17) 0.114(4) Uani 1 1 d D U . . .
O6_5 O 0.7554(11) 0.8483(6) 0.0893(12) 0.065(3) Uani 1 1 d D U . . .
O5_5 O 0.9074(10) 0.8618(6) 0.2511(11) 0.058(3) Uani 1 1 d D U . . .
C20_5 C 0.8492(16) 0.8600(8) 0.1408(18) 0.074(3) Uani 1 1 d D U . . .
C21_5 C 1.1408(15) 0.8598(7) -0.0365(15) 0.103(4) Uani 1 1 d D U . . .
O4_5 O 0.7818(16) 0.4905(6) 0.3384(12) 0.104(4) Uani 1 1 d D U . . .
O3_5 O 0.7492(13) 0.4873(6) 0.1658(11) 0.078(4) Uani 1 1 d D U . . .
C8_5 C 0.8078(15) 0.5112(6) 0.2613(15) 0.100(4) Uani 1 1 d D U . . .
O8_5 O 1.1342(16) 0.8967(6) -0.1010(16) 0.092(3) Uani 1 1 d D U . . .


_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_5 1.915(13) 2_645 ?
Zn1 N1_2 2.01(3) . ?
Zn1 N1_1 2.020(17) . ?
Zn1 O6_5 2.026(16) 2_645 ?
Zn1 O1_4 2.046(12) . ?
Zn1 O5_4 2.235(14) . ?
Zn1 Zn4 2.952(2) 1_454 ?
Zn3 O8_5 1.878(14) 2_745 ?
Zn3 N3_1 1.999(17) . ?
Zn3 N2_3 2.033(12) . ?
Zn3 O3_5 2.086(15) . ?
Zn3 N2_2 2.41(4) . ?
Zn3 N3_2 2.53(3) . ?
Zn3 Zn1S 2.541(13) . ?
Zn3 Zn2S 2.639(7) . ?
Zn2 O8_4 1.906(13) 2_645 ?
Zn2 O3_4 1.98(2) 1_556 ?
Zn2 N2_1 1.999(18) . ?
Zn2 N3_3 2.019(12) . ?
Zn2 Zn2S 2.733(7) . ?
Zn2 Zn1S 2.899(14) . ?
Zn4 N1_3 1.956(10) . ?
Zn4 O1_5 1.962(11) 2_746 ?
Zn4 O6_4 2.042(15) 1_656 ?
Zn4 O2_4 2.066(11) 1_656 ?
Zn4 O5_5 2.086(13) 2_746 ?
Zn1S O7_5 2.07(2) 2_745 ?
Zn1S N2_2 2.12(3) . ?
Zn1S O1S 2.23(2) . ?
Zn1S N2_3 2.48(2) . ?
Zn2S N3_2 1.95(3) . ?
Zn2S O4_4 1.957(6) 1_556 ?
Zn2S O4_5 2.234(18) . ?
C1_1 N2_1 1.30(2) . ?
C1_1 N1_1 1.37(2) . ?
C2_1 N3_1 1.34(2) . ?
C2_1 N1_1 1.35(2) . ?
N2_1 N3_1 1.336(19) . ?
C1_2 N2_2 1.29(2) . ?
C1_2 N1_2 1.35(3) . ?
C2_2 N1_2 1.35(3) . ?
C2_2 N3_2 1.36(2) . ?
N2_2 N3_2 1.34(2) . ?
C1_3 N1_3 1.313(18) . ?
C1_3 N2_3 1.314(17) . ?
C1_3 C2_3 2.04(2) . ?
C2_3 N1_3 1.336(18) . ?
C2_3 N3_3 1.342(16) . ?
N2_3 N3_3 1.362(14) . ?
O1_4 C1_4 1.209(14) . ?
C1_4 O2_4 1.222(14) . ?
C1_4 C2_4 1.505(11) . ?
C2_4 C3_4 1.3900 . ?
C2_4 C7_4 1.3900 . ?
C3_4 C4_4 1.3900 . ?
C3_4 C9_4 1.462(16) . ?
C4_4 C5_4 1.3900 . ?
C5_4 C6_4 1.3900 . ?
C5_4 C8_4 1.512(13) . ?
C6_4 C7_4 1.3900 . ?
C9_4 C10_4 1.3900 . ?
C9_4 N1_4 1.3900 . ?
C10_4 C11_4 1.3900 . ?
C11_4 C12_4 1.3900 . ?
C12_4 C13_4 1.3900 . ?
C13_4 N1_4 1.3900 . ?
C13_4 C14_4 1.533(16) . ?
C14_4 C15_4 1.3900 . ?
C14_4 C19_4 1.3900 . ?
C15_4 C16_4 1.3900 . ?
C16_4 C17_4 1.3900 . ?
C16_4 C21_4 1.512(12) . ?
C17_4 C18_4 1.3900 . ?
C18_4 C19_4 1.3900 . ?
C19_4 C20_4 1.508(12) . ?
O7_4 C21_4 1.228(14) . ?
O6_4 C20_4 1.257(18) . ?
O5_4 C20_4 1.040(18) . ?
C21_4 O8_4 1.271(15) . ?
O4_4 C8_4 1.268(16) . ?
O3_4 C8_4 1.245(16) . ?
O1_5 C1_5 1.398(15) . ?
C1_5 O2_5 1.326(15) . ?
C1_5 C2_5 1.487(11) . ?
C2_5 C3_5 1.3900 . ?
C2_5 C7_5 1.3900 . ?
C3_5 C4_5 1.3900 . ?
C3_5 C9_5 1.558(11) . ?
C4_5 C5_5 1.3900 . ?
C5_5 C6_5 1.3900 . ?
C5_5 C8_5 1.509(11) . ?
C6_5 C7_5 1.3900 . ?
C9_5 C10_5 1.3900 . ?
C9_5 N1_5 1.3900 . ?
C10_5 C11_5 1.3900 . ?
C11_5 C12_5 1.3900 . ?
C12_5 C13_5 1.3900 . ?
C13_5 N1_5 1.3900 . ?
C13_5 C14_5 1.540(11) . ?
C14_5 C15_5 1.3900 . ?
C14_5 C19_5 1.3900 . ?
C15_5 C16_5 1.3900 . ?
C16_5 C17_5 1.3900 . ?
C16_5 C21_5 1.475(13) . ?
C17_5 C18_5 1.3900 . ?
C18_5 C19_5 1.3900 . ?
C19_5 C20_5 1.517(12) . ?
O7_5 C21_5 1.373(16) . ?
O6_5 C20_5 1.20(2) . ?
O5_5 C20_5 1.37(2) . ?
C21_5 O8_5 1.250(16) . ?
O4_5 C8_5 1.402(17) . ?
O3_5 C8_5 1.327(17) . ?

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_5 Zn1 N1_2 104.4(13) 2_645 . ?
O2_5 Zn1 N1_1 98.3(7) 2_645 . ?
O2_5 Zn1 O6_5 79.4(7) 2_645 2_645 ?
N1_1 Zn1 O6_5 100.9(9) . 2_645 ?
O2_5 Zn1 O1_4 93.6(7) 2_645 . ?
N1_2 Zn1 O1_4 101.5(16) . . ?
N1_1 Zn1 O1_4 102.7(9) . . ?
O6_5 Zn1 O1_4 156.2(5) 2_645 . ?
O2_5 Zn1 O5_4 156.0(4) 2_645 . ?
N1_2 Zn1 O5_4 99.1(12) . . ?
N1_1 Zn1 O5_4 105.1(7) . . ?
O6_5 Zn1 O5_4 91.0(6) 2_645 . ?
O1_4 Zn1 O5_4 86.5(6) . . ?
O2_5 Zn1 Zn4 80.6(4) 2_645 1_454 ?
N1_1 Zn1 Zn4 176.5(8) . 1_454 ?
O6_5 Zn1 Zn4 82.2(4) 2_645 1_454 ?
O1_4 Zn1 Zn4 74.2(3) . 1_454 ?
O5_4 Zn1 Zn4 76.3(3) . 1_454 ?
O8_5 Zn3 N3_1 109.9(9) 2_745 . ?
O8_5 Zn3 N2_3 113.9(8) 2_745 . ?
N3_1 Zn3 N2_3 104.1(6) . . ?
O8_5 Zn3 O3_5 104.9(7) 2_745 . ?
N3_1 Zn3 O3_5 98.7(8) . . ?
N2_3 Zn3 O3_5 123.8(6) . . ?
O8_5 Zn3 N2_2 100.7(9) 2_745 . ?
N2_3 Zn3 N2_2 95.6(9) . . ?
O3_5 Zn3 N2_2 115.8(8) . . ?
O8_5 Zn3 N3_2 129.4(9) 2_745 . ?
N2_3 Zn3 N3_2 92.6(8) . . ?
O3_5 Zn3 N3_2 92.7(9) . . ?
N2_2 Zn3 N3_2 31.4(6) . . ?
O8_5 Zn3 Zn1S 78.4(6) 2_745 . ?
N2_3 Zn3 Zn1S 64.7(5) . . ?
O3_5 Zn3 Zn1S 166.2(5) . . ?
N2_2 Zn3 Zn1S 50.6(8) . . ?
N3_2 Zn3 Zn1S 75.4(8) . . ?
O8_5 Zn3 Zn2S 173.1(5) 2_745 . ?
N2_3 Zn3 Zn2S 66.5(4) . . ?
O3_5 Zn3 Zn2S 79.6(5) . . ?
N2_2 Zn3 Zn2S 72.5(8) . . ?
N3_2 Zn3 Zn2S 44.4(7) . . ?
Zn1S Zn3 Zn2S 96.1(3) . . ?
O8_4 Zn2 O3_4 108.0(6) 2_645 1_556 ?
O8_4 Zn2 N2_1 110.0(8) 2_645 . ?
O3_4 Zn2 N2_1 118.0(9) 1_556 . ?
O8_4 Zn2 N3_3 104.2(6) 2_645 . ?
O3_4 Zn2 N3_3 109.1(7) 1_556 . ?
N2_1 Zn2 N3_3 106.6(6) . . ?
O8_4 Zn2 Zn2S 164.6(5) 2_645 . ?
O3_4 Zn2 Zn2S 86.6(4) 1_556 . ?
N3_3 Zn2 Zn2S 65.5(4) . . ?
O8_4 Zn2 Zn1S 78.6(5) 2_645 . ?
O3_4 Zn2 Zn1S 170.2(5) 1_556 . ?
N3_3 Zn2 Zn1S 61.7(5) . . ?
Zn2S Zn2 Zn1S 86.3(3) . . ?
N1_3 Zn4 O1_5 98.2(5) . 2_746 ?
N1_3 Zn4 O6_4 100.9(5) . 1_656 ?
O1_5 Zn4 O6_4 160.9(5) 2_746 1_656 ?
N1_3 Zn4 O2_4 98.5(5) . 1_656 ?
O1_5 Zn4 O2_4 87.3(7) 2_746 1_656 ?
O6_4 Zn4 O2_4 89.9(7) 1_656 1_656 ?
N1_3 Zn4 O5_5 100.1(5) . 2_746 ?
O1_5 Zn4 O5_5 91.2(7) 2_746 2_746 ?
O6_4 Zn4 O5_5 85.4(7) 1_656 2_746 ?
O2_4 Zn4 O5_5 161.3(5) 1_656 2_746 ?
N1_3 Zn4 Zn1 176.7(4) . 1_656 ?
O1_5 Zn4 Zn1 78.9(4) 2_746 1_656 ?
O6_4 Zn4 Zn1 82.0(4) 1_656 1_656 ?
O2_4 Zn4 Zn1 83.0(3) 1_656 1_656 ?
O5_5 Zn4 Zn1 78.5(4) 2_746 1_656 ?
O7_5 Zn1S N2_2 97.1(12) 2_745 . ?
O7_5 Zn1S O1S 80.5(17) 2_745 . ?
N2_2 Zn1S O1S 156.6(17) . . ?
O7_5 Zn1S N2_3 125.2(7) 2_745 . ?
N2_2 Zn1S N2_3 91.2(11) . . ?
O1S Zn1S N2_3 109.2(14) . . ?
O7_5 Zn1S Zn3 90.6(6) 2_745 . ?
N2_2 Zn1S Zn3 61.4(11) . . ?
O1S Zn1S Zn3 141.4(15) . . ?
N2_3 Zn1S Zn3 47.7(4) . . ?
O7_5 Zn1S Zn2 157.7(8) 2_745 . ?
N2_2 Zn1S Zn2 62.9(10) . . ?
O1S Zn1S Zn2 113.6(17) . . ?
N2_3 Zn1S Zn2 68.2(5) . . ?
Zn3 Zn1S Zn2 88.0(4) . . ?
N3_2 Zn2S O4_5 127.9(11) . . ?
O4_4 Zn2S O4_5 109.9(5) 1_556 . ?
N3_2 Zn2S Zn3 64.7(10) . . ?
O4_4 Zn2S Zn3 155.1(4) 1_556 . ?
O4_5 Zn2S Zn3 77.0(5) . . ?
N3_2 Zn2S Zn2 63.2(10) . . ?
O4_4 Zn2S Zn2 73.5(2) 1_556 . ?
O4_5 Zn2S Zn2 152.8(6) . . ?
Zn3 Zn2S Zn2 89.6(2) . . ?
N2_1 C1_1 N1_1 108.8(17) . . ?
N3_1 C2_1 N1_1 110.7(18) . . ?
C2_1 N1_1 C1_1 104.3(14) . . ?
C2_1 N1_1 Zn1 123.4(17) . . ?
C1_1 N1_1 Zn1 132.3(16) . . ?
C1_1 N2_1 N3_1 110.3(17) . . ?
C1_1 N2_1 Zn2 125.0(15) . . ?
N3_1 N2_1 Zn2 124.7(14) . . ?
N2_1 N3_1 C2_1 105.0(17) . . ?
N2_1 N3_1 Zn3 131.0(14) . . ?
C2_1 N3_1 Zn3 123.4(15) . . ?
N2_2 C1_2 N1_2 112(2) . . ?
N1_2 C2_2 N3_2 111(2) . . ?
C2_2 N1_2 C1_2 103(2) . . ?
C2_2 N1_2 Zn1 130(3) . . ?
C1_2 N1_2 Zn1 127(3) . . ?
C1_2 N2_2 N3_2 110(2) . . ?
C1_2 N2_2 Zn1S 124(2) . . ?
N3_2 N2_2 Zn1S 126(2) . . ?
C1_2 N2_2 Zn3 130(3) . . ?
N3_2 N2_2 Zn3 79(2) . . ?
Zn1S N2_2 Zn3 68.0(9) . . ?
N2_2 N3_2 C2_2 104(2) . . ?
N2_2 N3_2 Zn2S 130(2) . . ?
C2_2 N3_2 Zn2S 125(2) . . ?
N2_2 N3_2 Zn3 69(2) . . ?
C2_2 N3_2 Zn3 134(2) . . ?
Zn2S N3_2 Zn3 70.9(9) . . ?
N1_3 C1_3 N2_3 116.8(15) . . ?
N1_3 C1_3 C2_3 40.2(8) . . ?
N2_3 C1_3 C2_3 76.7(10) . . ?
N1_3 C2_3 N3_3 113.2(13) . . ?
N1_3 C2_3 C1_3 39.4(7) . . ?
N3_3 C2_3 C1_3 74.0(10) . . ?
C1_3 N1_3 C2_3 100.4(11) . . ?
C1_3 N1_3 Zn4 133.6(10) . . ?
C2_3 N1_3 Zn4 125.9(10) . . ?
C1_3 N2_3 N3_3 103.8(12) . . ?
C1_3 N2_3 Zn3 129.5(11) . . ?
N3_3 N2_3 Zn3 126.7(9) . . ?
C1_3 N2_3 Zn1S 128.5(12) . . ?
N3_3 N2_3 Zn1S 80.6(9) . . ?
Zn3 N2_3 Zn1S 67.6(5) . . ?
C2_3 N3_3 N2_3 105.6(12) . . ?
C2_3 N3_3 Zn2 127.6(10) . . ?
N2_3 N3_3 Zn2 126.8(10) . . ?
C1_4 O1_4 Zn1 134.7(9) . . ?
O1_4 C1_4 O2_4 123.8(12) . . ?
O1_4 C1_4 C2_4 113.9(11) . . ?
O2_4 C1_4 C2_4 121.0(13) . . ?
C1_4 O2_4 Zn4 121.0(9) . 1_454 ?
C3_4 C2_4 C7_4 120.0 . . ?
C3_4 C2_4 C1_4 125.7(12) . . ?
C7_4 C2_4 C1_4 114.3(12) . . ?
C4_4 C3_4 C2_4 120.0 . . ?
C4_4 C3_4 C9_4 115.2(11) . . ?
C2_4 C3_4 C9_4 124.8(11) . . ?
C5_4 C4_4 C3_4 120.0 . . ?
C4_4 C5_4 C6_4 120.0 . . ?
C4_4 C5_4 C8_4 129.4(14) . . ?
C6_4 C5_4 C8_4 110.6(14) . . ?
C7_4 C6_4 C5_4 120.0 . . ?
C6_4 C7_4 C2_4 120.0 . . ?
C10_4 C9_4 N1_4 120.0 . . ?
C10_4 C9_4 C3_4 127.6(11) . . ?
N1_4 C9_4 C3_4 112.4(11) . . ?
C11_4 C10_4 C9_4 120.0 . . ?
C10_4 C11_4 C12_4 120.0 . . ?
C13_4 C12_4 C11_4 120.0 . . ?
N1_4 C13_4 C12_4 120.0 . . ?
N1_4 C13_4 C14_4 107.6(11) . . ?
C12_4 C13_4 C14_4 132.3(11) . . ?
C13_4 N1_4 C9_4 120.0 . . ?
C15_4 C14_4 C19_4 120.0 . . ?
C15_4 C14_4 C13_4 106.6(11) . . ?
C19_4 C14_4 C13_4 132.4(11) . . ?
C16_4 C15_4 C14_4 120.0 . . ?
C15_4 C16_4 C17_4 120.0 . . ?
C15_4 C16_4 C21_4 120.2(8) . . ?
C17_4 C16_4 C21_4 119.8(8) . . ?
C18_4 C17_4 C16_4 120.0 . . ?
C19_4 C18_4 C17_4 120.0 . . ?
C18_4 C19_4 C14_4 120.0 . . ?
C18_4 C19_4 C20_4 122.9(12) . . ?
C14_4 C19_4 C20_4 117.1(12) . . ?
C20_4 O6_4 Zn4 120.6(12) . 1_454 ?
C20_4 O5_4 Zn1 122.3(12) . . ?
O5_4 C20_4 O6_4 138.0(17) . . ?
O5_4 C20_4 C19_4 108.0(13) . . ?
O6_4 C20_4 C19_4 114.0(13) . . ?
O7_4 C21_4 O8_4 116.4(13) . . ?
O7_4 C21_4 C16_4 124.9(12) . . ?
O8_4 C21_4 C16_4 118.7(11) . . ?
C8_4 O4_4 Zn2S 136.0(10) . 1_554 ?
C8_4 O3_4 Zn2 122.2(13) . 1_554 ?
O3_4 C8_4 O4_4 114.4(13) . . ?
O3_4 C8_4 C5_4 123.9(17) . . ?
O4_4 C8_4 C5_4 121.7(14) . . ?
C21_4 O8_4 Zn2 118.0(10) . 2_655 ?
C1_5 O1_5 Zn4 130.4(9) . 2_756 ?
O2_5 C1_5 O1_5 112.9(11) . . ?
O2_5 C1_5 C2_5 128.3(12) . . ?
O1_5 C1_5 C2_5 117.4(10) . . ?
C1_5 O2_5 Zn1 133.8(10) . 2_655 ?
C3_5 C2_5 C7_5 120.0 . . ?
C3_5 C2_5 C1_5 123.2(9) . . ?
C7_5 C2_5 C1_5 116.8(8) . . ?
C2_5 C3_5 C4_5 120.0 . . ?
C2_5 C3_5 C9_5 115.5(9) . . ?
C4_5 C3_5 C9_5 122.0(10) . . ?
C5_5 C4_5 C3_5 120.0 . . ?
C4_5 C5_5 C6_5 120.0 . . ?
C4_5 C5_5 C8_5 126.1(8) . . ?
C6_5 C5_5 C8_5 110.3(8) . . ?
C5_5 C6_5 C7_5 120.0 . . ?
C6_5 C7_5 C2_5 120.0 . . ?
C10_5 C9_5 N1_5 120.0 . . ?
C10_5 C9_5 C3_5 117.3(12) . . ?
N1_5 C9_5 C3_5 122.7(12) . . ?
C9_5 C10_5 C11_5 120.0 . . ?
C12_5 C11_5 C10_5 120.0 . . ?
C11_5 C12_5 C13_5 120.0 . . ?
C12_5 C13_5 N1_5 120.0 . . ?
C12_5 C13_5 C14_5 120.2(12) . . ?
N1_5 C13_5 C14_5 119.8(12) . . ?
C13_5 N1_5 C9_5 120.0 . . ?
C15_5 C14_5 C19_5 120.0 . . ?
C15_5 C14_5 C13_5 111.2(11) . . ?
C19_5 C14_5 C13_5 128.2(11) . . ?
C14_5 C15_5 C16_5 120.0 . . ?
C17_5 C16_5 C15_5 120.0 . . ?
C17_5 C16_5 C21_5 120.0(9) . . ?
C15_5 C16_5 C21_5 120.0(9) . . ?
C16_5 C17_5 C18_5 120.0 . . ?
C17_5 C18_5 C19_5 120.0 . . ?
C18_5 C19_5 C14_5 120.0 . . ?
C18_5 C19_5 C20_5 121.7(13) . . ?
C14_5 C19_5 C20_5 118.3(13) . . ?
C21_5 O7_5 Zn1S 109.9(12) . 2_755 ?
C20_5 O6_5 Zn1 126.4(13) . 2_655 ?
C20_5 O5_5 Zn4 125.4(10) . 2_756 ?
O6_5 C20_5 O5_5 125.1(15) . . ?
O6_5 C20_5 C19_5 123.0(15) . . ?
O5_5 C20_5 C19_5 110.3(13) . . ?
O8_5 C21_5 O7_5 119.9(15) . . ?
O8_5 C21_5 C16_5 119.5(13) . . ?
O7_5 C21_5 C16_5 109.0(12) . . ?
C8_5 O4_5 Zn2S 117.2(10) . . ?
C8_5 O3_5 Zn3 104.5(10) . . ?
O3_5 C8_5 O4_5 111.3(13) . . ?
O3_5 C8_5 C5_5 103.5(13) . . ?
O4_5 C8_5 C5_5 126.0(17) . . ?
C21_5 O8_5 Zn3 133.3(12) . 2_755 ?

_refine_diff_density_max         1.437
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.120




####################################################################### 
# 
# 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_cu_22020295_0m
_database_code_depnum_ccdc_archive 'CCDC 2225620'
loop_
_audit_author_name
_audit_author_address
dingtao
;Xi An Polytechnic University
China
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_audit_creation_date             2021-05-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C92 H48 N16 O34 Zn8)'
_chemical_formula_sum            'C46 H24 N8 O17 Zn4'
_chemical_formula_weight         1222.21
_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      orthorhombic
_space_group_IT_number           73
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'

_cell_length_a                   24.2819(11)
_cell_length_b                   24.2419(11)
_cell_length_c                   28.6093(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16840.6(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      64.031
_cell_measurement_theta_min      3.647
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.4549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1894 before and 0.1236 after correction.
The Ratio of minimum to maximum transmission is 0.6046.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_unetI/netI     0.1437
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34137
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        64.363
_diffrn_reflns_theta_max         64.363
_diffrn_reflns_theta_min         3.089
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2738
_reflns_number_total             6827
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6827
_refine_ls_number_restraints     1568
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.1169
_refine_ls_restrained_S_all      0.943
_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)+(0.1860P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3209
_refine_ls_wR_factor_ref         0.3513
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Restrained distances
 C27-C19
 1.48 with sigma of 0.01
 C39-C40
 1.48 with sigma of 0.01
 C40-C39
 1.48 with sigma of 0.01
 C34-C20
 1.48 with sigma of 0.01
 C36-C43
 1.48 with sigma of 0.01
 O13-C43 = O12-C43
 1.2 with sigma of 0.01
 O13-O12
 2 with sigma of 0.02
 O14-O11
 2.2 with sigma of 0.02
 Zn1-O9 = Zn2-O8
 2 with sigma of 0.01
 C11-C3
 1.48 with sigma of 0.01
 O16-C14
 2.3 with sigma of 0.01
 C14-O15
 2.3 with sigma of 0.01
 O17-O18
 2.2 with sigma of 0.02
 C2-C5
 1.48 with sigma of 0.01
 O7-C33 = O6-C33 = O1-C3 = O3-C3
 1.2 with sigma of 0.01
 C42-C29 = C44-C14
 1.48 with sigma of 0.01
 O15-C44 = O11-C42 = O14-C42 = O16-C44
 1.2 with sigma of 0.01
 Zn2-O6 = Zn2-O1 = Zn1-O7 = Zn1-O3
 2 with sigma of 0.01
 O17-C41 = O18-C41
 1.2 with sigma of 0.01
 C8-C41
 1.48 with sigma of 0.02
 O9-C40 \\sim O8-C40
 with sigma of 0.005
 C32-C19 \\sim C19-C28
 with sigma of 0.01
 C34-C40 \\sim C40-C38
 with sigma of 0.005
 C35-C20 \\sim C20-C39
 with sigma of 0.01
 N5-C34 \\sim C34-C21
 with sigma of 0.01
 C28-C42 \\sim C42-C30
 with sigma of 0.01
 C24-C16 \\sim C16-N6
 with sigma of 0.01
 C13-C44 \\sim C44-C15
 with sigma of 0.01
 C10-C2 \\sim C2-C6
 with sigma of 0.01
 C27-C3 \\sim C3-C31
 with sigma of 0.01
 N5-C10_$1 \\sim C10_$1-C21
 with sigma of 0.01
3. Restrained planarity
 O7, C33, C32, O6
 with sigma of 0.01
 C28, C32, C27, C19
 with sigma of 0.01
 C27, C19, C18, N5
 with sigma of 0.01
 C40, C39, C34, C38
 with sigma of 0.01
 C20, C35, C34, C39
 with sigma of 0.01
 C34, N5, C20, C21
 with sigma of 0.01
 C36, O12, O13, C43
 with sigma of 0.01
 C42, O14, O11, C29
 with sigma of 0.01
 O3, C3, C11, O1
 with sigma of 0.01
 C44, O16, C14, O15
 with sigma of 0.01
 C2, O4, O2, Zn1, Zn2
 with sigma of 0.01
 C2, C5, C10, C6
 with sigma of 0.01
 C41, O17, O18, C8
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O6
\\sim O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14
\\sim O15 \\sim O16 \\sim O17 \\sim O18 \\sim N1 \\sim N2 \\sim N3 \\sim N4
\\sim N5 \\sim N6: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq,
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim
Ueq, Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11)
\\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq,
Uanis(O15) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O18)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq,
Uanis(N4) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33,
  C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, O1, O2, O3, O4, O6, O7,
  O8, O9, O10, O11, O12, O13, O14, O15, O16, O17, O18, N1, N2, N3, N4, N5, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) O4(0.5) C2(0.5) C3(0.5) C5(0.5) C6(0.5)
 C7(0.5) H7(0.5) C8(0.5) C9(0.5) H9(0.5) C10(0.5) H10(0.5) C11(0.5) C12(0.5)
 H12(0.5) C13(0.5) H13(0.5) C14(0.5) C15(0.5) H15(0.5) C16(0.5) C17(0.5)
 H17(0.5) C18(0.5) H18(0.5) C19(0.5) N5(0.5) C20(0.5) C21(0.5) H21(0.5)
 C22(0.5) N6(0.5) C23(0.5) C24(0.5) H24(0.5) C25(0.5) H25(0.5) C26(0.5)
 H26(0.5) C27(0.5) C28(0.5) H28(0.5) C29(0.5) C30(0.5) H30(0.5) C31(0.5)
 H31(0.5) C32(0.5) O6(0.5) O7(0.5) C33(0.5) C34(0.5) C35(0.5) H35(0.5) C36(0.5)
 C37(0.5) H37(0.5) C38(0.5) H38(0.5) C39(0.5) O8(0.5) O9(0.5) C40(0.5) O10(0.5)
 H10A(0.5) H10B(0.5) O11(0.5) C41(0.5) O12(0.5) O13(0.5) C42(0.5) C43(0.5)
 O14(0.5) O15(0.5) C44(0.5) O16(0.5) O17(0.5) O18(0.5)
7.a Riding coordinates:
 O10(H10A,H10B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15),
 C17(H17), C18(H18), C21(H21), C24(H24), C25(H25), C26(H26), C28(H28), C30(H30),
  C31(H31), C35(H35), C37(H37), C38(H38)
7.c Fitted hexagon refined as free rotating group:
 C5(C6,C7,C8,C9,C10), C11(C12,C13,C14,C15,C16), C17(C18,C19,N5,C20,C21),
 C22(N6,C23,C24,C25,C26), C27(C28,C29,C30,C31,C32), C34(C35,C36,C37,C38,C39)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.500000 0.250000 0.57312(4) 0.0775(6) Uani 1 2 d DS T P . .
Zn2 Zn 0.500000 0.250000 0.67631(4) 0.0786(6) Uani 1 2 d DS T P A .
Zn3 Zn 0.44517(6) 0.30475(6) 0.87481(3) 0.0877(5) Uani 1 1 d . . . . .
N1 N 0.500000 0.250000 0.5044(3) 0.081(3) Uani 1 2 d S TU P . .
O1 O 0.5806(5) 0.2643(10) 0.6611(8) 0.089(3) Uani 0.5 1 d D U . A -1
O2 O 0.4987(5) 0.3355(8) 0.6652(8) 0.091(5) Uani 0.5 1 d . U . A -1
O3 O 0.5799(4) 0.2686(7) 0.5851(8) 0.085(3) Uani 0.5 1 d D U . A -1
N2 N 0.500000 0.250000 0.7457(3) 0.082(3) Uani 1 2 d S TU P A .
N3 N 0.4811(3) 0.2697(4) 0.81890(19) 0.088(2) Uani 1 1 d . U . B 3
O4 O 0.4985(5) 0.3369(8) 0.5861(8) 0.085(5) Uani 0.5 1 d . U . A -1
N4 N 0.4805(4) 0.2316(3) 0.43105(19) 0.088(2) Uani 1 1 d . U . C 1
C1 C 0.4677(4) 0.2211(4) 0.4749(3) 0.095(2) Uani 1 1 d . U . . .
H1 H 0.439441 0.196498 0.484468 0.114 Uiso 1 1 calc R . . A .
C2 C 0.4983(5) 0.3573(6) 0.6269(7) 0.091(4) Uani 0.5 1 d D U . A -1
C3 C 0.6025(5) 0.2720(5) 0.6229(7) 0.090(3) Uani 0.5 1 d D U . A -1
C4 C 0.4715(4) 0.2832(4) 0.7750(3) 0.096(2) Uani 1 1 d . U . . .
H4 H 0.447750 0.312171 0.765243 0.116 Uiso 1 1 calc R . . B .
C5 C 0.4948(4) 0.4186(5) 0.6278(4) 0.116(4) Uani 0.5 1 d D U . A -1
C6 C 0.5283(6) 0.4499(6) 0.5987(5) 0.128(4) Uani 0.5 1 d DG U . A -1
C7 C 0.5250(8) 0.5072(6) 0.5997(6) 0.140(5) Uani 0.5 1 d G U . A -1
H7 H 0.547906 0.528566 0.579771 0.168 Uiso 0.5 1 calc R . . A -1
C8 C 0.4882(8) 0.5331(5) 0.6297(6) 0.151(5) Uani 0.5 1 d DG U . A -1
C9 C 0.4547(8) 0.5018(7) 0.6588(6) 0.149(5) Uani 0.5 1 d G U . A -1
H9 H 0.429527 0.519469 0.679345 0.179 Uiso 0.5 1 calc R . . A -1
C10 C 0.4580(6) 0.4445(6) 0.6579(5) 0.137(5) Uani 0.5 1 d DG U . A -1
H10 H 0.435080 0.423120 0.677783 0.164 Uiso 0.5 1 calc R . . A -1
C11 C 0.6617(4) 0.2871(6) 0.6206(5) 0.103(3) Uani 0.5 1 d D U . A -1
C12 C 0.6980(5) 0.2555(5) 0.6470(5) 0.110(3) Uani 0.5 1 d G U . A -1
H12 H 0.684243 0.227780 0.667341 0.132 Uiso 0.5 1 calc R . . A -1
C13 C 0.7544(5) 0.2644(6) 0.6435(5) 0.114(3) Uani 0.5 1 d DG U . A -1
H13 H 0.779193 0.242803 0.661568 0.137 Uiso 0.5 1 calc R . . A -1
C14 C 0.7746(4) 0.3050(6) 0.6137(5) 0.118(3) Uani 0.5 1 d DG U . A -1
C15 C 0.7383(4) 0.3366(6) 0.5874(4) 0.115(3) Uani 0.5 1 d DG U . A -1
H15 H 0.752056 0.364287 0.567003 0.138 Uiso 0.5 1 calc R . . A -1
C16 C 0.6819(4) 0.3277(6) 0.5908(4) 0.111(3) Uani 0.5 1 d DG U . A -1
C17 C 0.6576(5) 0.1358(5) 0.7532(3) 0.122(4) Uani 0.5 1 d . U . A -2
H17 H 0.663740 0.131854 0.785781 0.146 Uiso 0.5 1 calc R . . A -2
C18 C 0.6841(4) 0.1775(4) 0.7285(4) 0.122(4) Uani 0.5 1 d G U . A -2
H18 H 0.708232 0.202077 0.744269 0.147 Uiso 0.5 1 calc R . . A -2
C19 C 0.6751(3) 0.1833(3) 0.6808(4) 0.118(4) Uani 0.5 1 d DG U . A -2
N5 N 0.6397(3) 0.1474(3) 0.6577(3) 0.119(4) Uani 0.5 1 d DG U . A -2
C20 C 0.6133(3) 0.1057(3) 0.6823(3) 0.108(4) Uani 0.5 1 d DG U . A -2
C21 C 0.6222(4) 0.0999(4) 0.7301(3) 0.117(4) Uani 0.5 1 d DG U . A -2
H21 H 0.604181 0.071385 0.746930 0.141 Uiso 0.5 1 calc R . . A -2
C22 C 0.5667(5) 0.4234(6) 0.5727(5) 0.124(4) Uani 0.5 1 d . U . A -1
N6 N 0.6012(5) 0.3849(6) 0.5937(3) 0.121(4) Uani 0.5 1 d DG U . A -1
C23 C 0.6442(5) 0.3617(5) 0.5685(3) 0.112(4) Uani 0.5 1 d G U . A -1
C24 C 0.6528(6) 0.3770(6) 0.5222(3) 0.120(4) Uani 0.5 1 d DG U . A -1
H24 H 0.682258 0.361125 0.504931 0.144 Uiso 0.5 1 calc R . . A -1
C25 C 0.6184(6) 0.4155(6) 0.5012(4) 0.125(4) Uani 0.5 1 d G U . A -1
H25 H 0.624250 0.425950 0.469595 0.149 Uiso 0.5 1 calc R . . A -1
C26 C 0.5753(6) 0.4387(6) 0.5265(5) 0.124(4) Uani 0.5 1 d G U . A -1
H26 H 0.551772 0.465034 0.512126 0.149 Uiso 0.5 1 calc R . . A -1
C27 C 0.6995(4) 0.2242(3) 0.6495(3) 0.110(3) Uani 0.5 1 d D U . A -2
C28 C 0.7565(4) 0.2285(5) 0.6469(4) 0.115(3) Uani 0.5 1 d DG U . A -2
H28 H 0.779132 0.205074 0.665310 0.138 Uiso 0.5 1 calc R . . A -2
C29 C 0.7804(4) 0.2672(5) 0.6173(4) 0.119(3) Uani 0.5 1 d DG U . A -2
C30 C 0.7473(5) 0.3015(5) 0.5903(4) 0.119(3) Uani 0.5 1 d DG U . A -2
H30 H 0.763683 0.327874 0.570071 0.143 Uiso 0.5 1 calc R . . A -2
C31 C 0.6903(5) 0.2971(5) 0.5930(4) 0.113(3) Uani 0.5 1 d DG U . A -2
H31 H 0.667735 0.320576 0.574526 0.136 Uiso 0.5 1 calc R . . A -2
C32 C 0.6664(4) 0.2585(5) 0.6226(4) 0.102(3) Uani 0.5 1 d DG U . A -2
O6 O 0.5822(4) 0.2526(9) 0.6622(9) 0.088(3) Uani 0.5 1 d D U . A -2
O7 O 0.5821(4) 0.2510(7) 0.5846(8) 0.087(3) Uani 0.5 1 d D U . A -2
C33 C 0.6029(9) 0.2535(5) 0.6232(7) 0.090(3) Uani 0.5 1 d D U . A -2
C34 C 0.5760(3) 0.0677(3) 0.6571(3) 0.103(4) Uani 0.5 1 d D U . A -2
C35 C 0.5845(5) 0.0111(4) 0.6605(4) 0.109(4) Uani 0.5 1 d DG U . A -2
H35 H 0.613839 -0.002849 0.678931 0.131 Uiso 0.5 1 calc R . . A -2
C36 C 0.5500(6) -0.0251(3) 0.6367(4) 0.109(4) Uani 0.5 1 d DG U . A -2
C37 C 0.5070(5) -0.0047(4) 0.6097(4) 0.108(4) Uani 0.5 1 d G U . A -2
H37 H 0.483399 -0.029387 0.593449 0.129 Uiso 0.5 1 calc R . . A -2
C38 C 0.4985(4) 0.0519(4) 0.6064(4) 0.101(4) Uani 0.5 1 d DG U . A -2
H38 H 0.469143 0.065852 0.587890 0.122 Uiso 0.5 1 calc R . . A -2
C39 C 0.5330(4) 0.0881(3) 0.6301(3) 0.094(3) Uani 0.5 1 d DG U . A -2
O8 O 0.5183(7) 0.1712(4) 0.6647(7) 0.079(4) Uani 0.5 1 d D U . A -2
O9 O 0.5168(7) 0.1715(4) 0.5889(7) 0.079(4) Uani 0.5 1 d D U . A -2
C40 C 0.5237(6) 0.1483(4) 0.6266(4) 0.079(3) Uani 0.5 1 d D U . A -2
O10 O 0.5430(6) 0.2951(6) 0.8734(5) 0.121(5) Uani 0.5 1 d . U . B .
H10A H 0.559800 0.312651 0.901256 0.146 Uiso 0.5 1 d R . . . .
H10B H 0.558880 0.311701 0.844856 0.146 Uiso 0.5 1 d R . . . .
O11 O 0.8712(8) 0.2557(8) 0.6478(6) 0.152(5) Uani 0.5 1 d D U . A -2
C41 C 0.4726(10) 0.5961(8) 0.6312(7) 0.171(6) Uani 0.5 1 d D U . A -1
O12 O 0.5364(6) -0.1203(6) 0.6171(5) 0.098(4) Uani 0.5 1 d D U . A -2
O13 O 0.5831(9) -0.1010(9) 0.6743(6) 0.169(7) Uani 0.5 1 d D U . A -2
C42 C 0.8420(5) 0.2765(5) 0.6189(5) 0.132(4) Uani 0.5 1 d D U . A -2
C43 C 0.5558(6) -0.0855(5) 0.6417(5) 0.119(5) Uani 0.5 1 d D U . A -2
O14 O 0.8626(8) 0.3064(8) 0.5898(7) 0.166(5) Uani 0.5 1 d D U . A -2
O15 O 0.8673(5) 0.2909(7) 0.6324(5) 0.111(4) Uani 0.5 1 d D U . A -1
C44 C 0.8345(5) 0.3128(5) 0.6081(4) 0.128(4) Uani 0.5 1 d D U . A -1
O16 O 0.8501(6) 0.3432(8) 0.5770(6) 0.164(6) Uani 0.5 1 d D U . A -1
O17 O 0.5027(11) 0.6189(12) 0.6042(9) 0.199(8) Uani 0.5 1 d D U . A -1
O18 O 0.4393(11) 0.6239(11) 0.6523(10) 0.207(8) Uani 0.5 1 d D U . A -1


_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 Zn2 2.9524(16) . ?
Zn1 N1 1.966(8) . ?
Zn1 O3 2.020(9) . ?
Zn1 O4 2.139(18) . ?
Zn1 O7 2.022(9) . ?
Zn1 O9 1.998(9) . ?
Zn2 O1 2.035(9) . ?
Zn2 O2 2.097(18) . ?
Zn2 N2 1.984(9) . ?
Zn2 O6 2.036(9) . ?
Zn2 O8 1.990(9) . ?
Zn3 N3 2.011(6) . ?
Zn3 N4 2.025(6) 11_566 ?
Zn3 O10 2.388(16) . ?
Zn3 O10 2.437(16) 6_554 ?
N1 C1 1.348(10) 6_554 ?
N1 C1 1.348(10) . ?
O1 C3 1.228(9) . ?
O2 C2 1.22(2) . ?
O3 C3 1.216(9) . ?
N2 C4 1.353(10) . ?
N2 C4 1.353(10) 6_554 ?
N3 N3 1.325(14) 6_554 ?
N3 C4 1.320(9) . ?
O4 C2 1.27(2) . ?
N4 N4 1.301(15) 6_554 ?
N4 C1 1.317(9) . ?
C2 C5 1.488(10) . ?
C3 C11 1.486(10) . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C6 C22 1.355(15) . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 C41 1.574(17) . ?
C9 C10 1.3900 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 C44 1.477(9) . ?
C15 C16 1.3900 . ?
C16 C23 1.388(14) . ?
C17 C18 1.3900 . ?
C17 C21 1.3900 . ?
C18 C19 1.3900 . ?
C19 N5 1.3900 . ?
C19 C27 1.460(8) . ?
N5 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C34 1.480(8) . ?
C22 N6 1.3900 . ?
C22 C26 1.3900 . ?
N6 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 C42 1.513(10) . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.55(2) . ?
O6 C33 1.224(9) . ?
O7 C33 1.216(9) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C36 C43 1.480(9) . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.481(7) . ?
O8 C40 1.228(14) . ?
O9 C40 1.229(14) . ?
O11 C42 1.199(10) . ?
C41 O17 1.200(10) . ?
C41 O18 1.214(10) . ?
O12 C43 1.195(9) . ?
O13 C43 1.203(9) . ?
C42 O14 1.212(9) . ?
O15 C44 1.184(9) . ?
C44 O16 1.216(9) . ?

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
N1 Zn1 Zn2 180.0 . . ?
N1 Zn1 O3 99.8(6) . . ?
N1 Zn1 O4 100.0(6) . . ?
N1 Zn1 O7 99.4(7) . . ?
N1 Zn1 O9 103.1(6) . . ?
O3 Zn1 Zn2 80.2(6) . . ?
O3 Zn1 O4 76.5(6) . . ?
O4 Zn1 Zn2 80.0(6) . . ?
O7 Zn1 Zn2 80.6(7) . . ?
O9 Zn1 Zn2 76.9(6) . . ?
O9 Zn1 O7 76.9(7) . . ?
O1 Zn2 Zn1 77.6(7) . . ?
O1 Zn2 O2 79.2(7) . . ?
O2 Zn2 Zn1 81.3(7) . . ?
N2 Zn2 Zn1 180.0 . . ?
N2 Zn2 O1 102.4(7) . . ?
N2 Zn2 O2 98.7(7) . . ?
N2 Zn2 O6 101.4(7) . . ?
N2 Zn2 O8 99.6(6) . . ?
O6 Zn2 Zn1 78.6(7) . . ?
O8 Zn2 Zn1 80.4(6) . . ?
O8 Zn2 O6 77.2(8) . . ?
N3 Zn3 O10 60.9(4) . . ?
N3 Zn3 O10 61.1(4) . 6_554 ?
N4 Zn3 O10 62.1(4) 11_566 6_554 ?
N4 Zn3 O10 63.1(4) 11_566 . ?
O10 Zn3 O10 77.6(4) . 6_554 ?
C1 N1 Zn1 128.8(5) 6_554 . ?
C1 N1 Zn1 128.8(5) . . ?
C1 N1 C1 102.5(10) 6_554 . ?
C3 O1 Zn2 129.2(14) . . ?
C2 O2 Zn2 124.4(17) . . ?
C3 O3 Zn1 126.9(12) . . ?
C4 N2 Zn2 128.3(5) 6_554 . ?
C4 N2 Zn2 128.3(5) . . ?
C4 N2 C4 103.4(10) . 6_554 ?
N3 N3 Zn3 127.26(19) 6_554 . ?
C4 N3 Zn3 125.2(6) . . ?
C4 N3 N3 107.5(5) . 6_554 ?
C2 O4 Zn1 123.0(15) . . ?
N4 N4 Zn3 127.4(2) 6_554 11_565 ?
N4 N4 C1 107.7(5) 6_554 . ?
C1 N4 Zn3 125.0(6) . 11_565 ?
N4 C1 N1 111.0(9) . . ?
O2 C2 O4 131.3(19) . . ?
O2 C2 C5 114.6(14) . . ?
O4 C2 C5 114.0(13) . . ?
O1 C3 C11 119.7(12) . . ?
O3 C3 O1 125.8(15) . . ?
O3 C3 C11 114.5(12) . . ?
N3 C4 N2 110.6(9) . . ?
C6 C5 C2 120.1(4) . . ?
C6 C5 C10 120.0 . . ?
C10 C5 C2 119.9(4) . . ?
C5 C6 C7 120.0 . . ?
C22 C6 C5 118.2(11) . . ?
C22 C6 C7 121.6(10) . . ?
C8 C7 C6 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C41 127.6(15) . . ?
C9 C8 C41 111.9(15) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C5 120.0 . . ?
C12 C11 C3 117.0(9) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 C3 122.8(10) . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C44 120.3(4) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C44 119.6(4) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C11 120.0 . . ?
C23 C16 C11 118.1(8) . . ?
C23 C16 C15 121.6(9) . . ?
C18 C17 C21 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 N5 120.0 . . ?
C18 C19 C27 127.3(5) . . ?
N5 C19 C27 112.7(5) . . ?
C20 N5 C19 120.0 . . ?
N5 C20 C21 120.0 . . ?
N5 C20 C34 119.2(3) . . ?
C21 C20 C34 120.8(3) . . ?
C20 C21 C17 120.0 . . ?
C6 C22 N6 119.7(11) . . ?
C6 C22 C26 120.0(11) . . ?
N6 C22 C26 120.0 . . ?
C22 N6 C23 120.0 . . ?
C16 C23 N6 119.8(4) . . ?
C16 C23 C24 119.9(4) . . ?
C24 C23 N6 120.0 . . ?
C23 C24 C25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C25 C26 C22 120.0 . . ?
C28 C27 C19 119.3(3) . . ?
C28 C27 C32 120.0 . . ?
C32 C27 C19 120.7(3) . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 C42 119.7(4) . . ?
C30 C29 C42 119.9(4) . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C27 C32 C33 121.5(8) . . ?
C31 C32 C27 120.0 . . ?
C31 C32 C33 118.5(8) . . ?
C33 O6 Zn2 125.7(18) . . ?
C33 O7 Zn1 123.8(16) . . ?
O6 C33 C32 115.0(14) . . ?
O7 C33 C32 113.9(15) . . ?
O7 C33 O6 131(2) . . ?
C35 C34 C20 119.4(3) . . ?
C35 C34 C39 120.0 . . ?
C39 C34 C20 120.6(3) . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C43 121.3(9) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 C43 118.6(9) . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C34 C39 C40 120.2(2) . . ?
C38 C39 C34 120.0 . . ?
C38 C39 C40 119.8(2) . . ?
C40 O8 Zn2 127.3(12) . . ?
C40 O9 Zn1 131.5(13) . . ?
O8 C40 C39 113.7(8) . . ?
O8 C40 O9 123.9(14) . . ?
O9 C40 C39 122.1(9) . . ?
Zn3 O10 Zn3 102.4(4) . 6_554 ?
O17 C41 C8 106(2) . . ?
O17 C41 O18 118.0(18) . . ?
O18 C41 C8 136(2) . . ?
O11 C42 C29 122.8(13) . . ?
O11 C42 O14 118.8(15) . . ?
O14 C42 C29 118.4(13) . . ?
O12 C43 C36 127.1(14) . . ?
O12 C43 O13 117.0(13) . . ?
O13 C43 C36 115.9(15) . . ?
O15 C44 C14 122.8(10) . . ?
O15 C44 O16 119.5(14) . . ?
O16 C44 C14 117.7(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
