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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2048936'
loop_
_audit_author_name
_audit_author_address
'Ying-Ying Zhang'
;Zhongyuan University of Technology
China
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-19
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'O40 W12 Zn, C20 H26 N4 O4 Zn, 2(C10 H9 N2), 4(H2 O)'
_chemical_formula_sum            'C40 H52 N8 O48 W12 Zn2'
_chemical_formula_weight         3749.83
_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'
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'
W W -0.8490 6.8722 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.2513(7)
_cell_length_b                   15.2436(5)
_cell_length_c                   24.1678(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.3880(10)
_cell_angle_gamma                90
_cell_volume                     7511.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.15
_cell_measurement_reflns_used    9657
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.252
_shelx_estimated_absorpt_T_min   0.209
_exptl_absorpt_coefficient_mu    19.019
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79607
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.209
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6522
_reflns_number_total             6630
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.712
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.267
_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)+216.7144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: W85(0.95) W83(0.95) W5(0.95) W44(0.05) W46(0.05) W48(0.05)
3.a Free rotating group:
 O30(H30A,H30B), O36(H36A,H36B)
3.b Rotating group:
 O86(H86A,H86B), O45(H45A,H45B)
3.c Aromatic/amide H refined with riding coordinates:
 N49(H49), C51(H51), C53(H53), C55(H55), C56(H56), C60(H60), C64(H64),
 C68(H68), C72(H72), N76(H76), C84(H84), C59(H59), C61(H61), C63(H63), C65(H65),
  C67(H67), C69(H69), C71(H71)
;
_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
W85 W 0.64170(2) 0.69667(2) 0.36558(2) 0.01375(9) Uani 0.95 1 d . . P A 1
W21 W 0.51195(2) 0.86266(2) 0.35808(2) 0.01574(9) Uani 1 1 d . . . . .
W83 W 0.38420(2) 0.54003(2) 0.23047(2) 0.01574(9) Uani 0.95 1 d . . P A 1
W41 W 0.38592(2) 0.87420(2) 0.24408(2) 0.01527(9) Uani 1 1 d . . . . .
W81 W 0.39702(2) 0.71613(2) 0.33951(2) 0.01664(9) Uani 1 1 d . . . . .
W5 W 0.52894(2) 0.54849(2) 0.36105(2) 0.01647(9) Uani 0.95 1 d . . P A 1
Zn79 Zn 0.500000 0.70610(8) 0.250000 0.0130(3) Uani 1 2 d S T P A .
O39 O 0.5747(3) 0.7752(4) 0.3796(3) 0.0164(12) Uani 1 1 d . . . . .
O77 O 0.5608(3) 0.6349(4) 0.3025(2) 0.0158(12) Uani 1 1 d . . . . .
O19 O 0.4556(2) 0.7774(4) 0.2900(2) 0.0131(11) Uani 1 1 d . . . . .
O75 O 0.3239(3) 0.9499(4) 0.2214(3) 0.0254(14) Uani 1 1 d . . . . .
O37 O 0.4692(3) 0.6357(4) 0.3681(3) 0.0186(12) Uani 1 1 d . . . . .
O73 O 0.4571(3) 0.5135(4) 0.2914(3) 0.0224(13) Uani 1 1 d . . . . .
O24 O 0.3664(3) 0.6357(4) 0.2778(3) 0.0208(13) Uani 1 1 d . . . . .
O22 O 0.5601(3) 0.8980(4) 0.3028(2) 0.0164(12) Uani 1 1 d . . . . .
O20 O 0.6512(3) 0.7781(4) 0.3111(3) 0.0170(12) Uani 1 1 d . . . . .
O18 O 0.4387(3) 0.9343(4) 0.3089(3) 0.0199(13) Uani 1 1 d . . . . .
O16 O 0.3265(3) 0.4652(4) 0.2375(3) 0.0281(15) Uani 1 1 d . . . A 1
O14 O 0.3433(3) 0.8076(4) 0.2954(3) 0.0197(13) Uani 1 1 d . . . . .
O12 O 0.4505(3) 0.8038(4) 0.3900(3) 0.0209(13) Uani 1 1 d . . . . .
O10 O 0.5390(3) 0.9405(4) 0.4107(3) 0.0269(14) Uani 1 1 d . . . . .
O8 O 0.5187(3) 0.4705(4) 0.4095(3) 0.0307(15) Uani 1 1 d . . . A 1
O6 O 0.7061(3) 0.7225(4) 0.4242(3) 0.0262(14) Uani 1 1 d . . . A 1
O4 O 0.3461(3) 0.6904(4) 0.3818(3) 0.0277(15) Uani 1 1 d . . . . .
Zn1 Zn 0.250000 0.750000 0.500000 0.0169(3) Uani 1 2 d S . P . .
O86 O 0.2595(3) 0.8278(4) 0.5747(3) 0.0216(13) Uani 1 1 d . . . . .
H86A H 0.282408 0.846378 0.609801 0.032 Uiso 1 1 d R U . . .
H86B H 0.216378 0.816005 0.579848 0.032 Uiso 1 1 d R U . . .
O45 O 0.2206(3) 0.8599(4) 0.4452(3) 0.0243(14) Uani 1 1 d . . . . .
H45A H 0.199636 0.913212 0.452264 0.036 Uiso 1 1 d R U . . .
H45B H 0.224872 0.868480 0.406912 0.036 Uiso 1 1 d R U . . .
N3 N 0.3493(3) 0.7752(5) 0.5067(3) 0.0208(16) Uani 1 1 d . . . . .
N49 N 0.6777(4) 0.8882(6) 0.5482(4) 0.0297(19) Uani 1 1 d . . . . .
H49 H 0.718320 0.904453 0.551368 0.036 Uiso 1 1 calc R U . . .
C51 C 0.6558(4) 0.8146(7) 0.5196(4) 0.027(2) Uani 1 1 d . . . . .
H51 H 0.683857 0.780635 0.503565 0.032 Uiso 1 1 calc R U . . .
C53 C 0.5924(4) 0.7881(6) 0.5133(4) 0.025(2) Uani 1 1 d . . . . .
H53 H 0.576561 0.735214 0.493452 0.030 Uiso 1 1 calc R U . . .
C55 C 0.4357(4) 0.8810(6) 0.5204(4) 0.0213(19) Uani 1 1 d . . . . .
H55 H 0.448465 0.940954 0.522379 0.026 Uiso 1 1 calc R U . . .
C57 C 0.5516(4) 0.8389(6) 0.5362(4) 0.0179(17) Uani 1 1 d . . . . .
C54 C 0.4817(4) 0.8153(6) 0.5266(4) 0.0187(18) Uani 1 1 d . . . . .
C56 C 0.3702(4) 0.8580(6) 0.5113(4) 0.0180(17) Uani 1 1 d . . . . .
H56 H 0.338901 0.903492 0.508120 0.022 Uiso 1 1 calc R U . . .
C60 C 0.4605(4) 0.7285(6) 0.5215(4) 0.0238(19) Uani 1 1 d . . . . .
H60 H 0.490834 0.681782 0.524679 0.029 Uiso 1 1 calc R U . . .
C64 C 0.3945(4) 0.7118(6) 0.5118(4) 0.0218(19) Uani 1 1 d . . . . .
H64 H 0.380236 0.652478 0.508654 0.026 Uiso 1 1 calc R U . . .
C68 C 0.5770(4) 0.9139(6) 0.5663(4) 0.0225(19) Uani 1 1 d . . . . .
H68 H 0.550248 0.948994 0.582991 0.027 Uiso 1 1 calc R U . . .
C72 C 0.6417(4) 0.9384(6) 0.5723(4) 0.0238(19) Uani 1 1 d . . . . .
H72 H 0.659555 0.989706 0.593140 0.029 Uiso 1 1 calc R U . . .
N76 N 0.2291(4) 0.7145(5) 0.2216(4) 0.0300(19) Uani 1 1 d . . . . .
H76 H 0.272115 0.716543 0.229366 0.036 Uiso 1 1 calc R U . . .
N78 N -0.1156(3) 0.6934(5) 0.1504(3) 0.0225(16) Uani 1 1 d . . . . .
C82 C 0.0951(4) 0.7085(6) 0.1972(4) 0.0186(18) Uani 1 1 d . . . . .
C84 C -0.0168(4) 0.7802(6) 0.1755(4) 0.026(2) Uani 1 1 d . . . . .
H84 H 0.002914 0.836708 0.180933 0.031 Uiso 1 1 calc R U . . .
C59 C -0.0103(4) 0.6238(6) 0.1768(4) 0.024(2) Uani 1 1 d . . . . .
H59 H 0.013855 0.570538 0.183589 0.028 Uiso 1 1 calc R U . . .
C61 C -0.0774(4) 0.6226(6) 0.1600(4) 0.025(2) Uani 1 1 d . . . . .
H61 H -0.098308 0.566909 0.154844 0.030 Uiso 1 1 calc R U . . .
C63 C 0.1946(5) 0.7869(7) 0.2040(6) 0.043(3) Uani 1 1 d . . . . .
H63 H 0.216708 0.839548 0.199603 0.052 Uiso 1 1 calc R U . . .
C65 C 0.2007(5) 0.6390(7) 0.2278(5) 0.033(2) Uani 1 1 d . . . . .
H65 H 0.226495 0.587788 0.239712 0.039 Uiso 1 1 calc R U . . .
C67 C 0.1342(4) 0.6356(6) 0.2169(4) 0.025(2) Uani 1 1 d . . . . .
H67 H 0.114184 0.582105 0.222974 0.030 Uiso 1 1 calc R U . . .
C69 C -0.0843(5) 0.7726(6) 0.1592(4) 0.030(2) Uani 1 1 d . . . . .
H69 H -0.109993 0.824559 0.153898 0.036 Uiso 1 1 calc R U . . .
C87 C 0.0225(4) 0.7057(5) 0.1839(4) 0.0165(17) Uani 1 1 d . . . . .
C71 C 0.1275(5) 0.7869(6) 0.1920(5) 0.033(2) Uani 1 1 d . . . . .
H71 H 0.103328 0.839375 0.180251 0.039 Uiso 1 1 calc R U . . .
O26 O 0.5854(3) 0.4795(4) 0.3257(3) 0.0232(14) Uani 1 1 d . . . A 1
O28 O 0.6027(4) 0.6086(4) 0.4088(3) 0.0201(14) Uani 1 1 d . . . A 1
O30 O 0.2706(3) 0.8985(5) 0.3566(3) 0.0292(15) Uani 1 1 d G . . . .
H30A H 0.305801 0.906644 0.345812 0.044 Uiso 1 1 d G U . . .
H30B H 0.239180 0.920938 0.329032 0.044 Uiso 1 1 d G U . . .
O36 O 0.7155(3) 0.5304(4) 0.4783(3) 0.0317(16) Uani 1 1 d G . . . .
H36A H 0.727941 0.543284 0.514853 0.048 Uiso 1 1 d G U . . .
H36B H 0.682779 0.567023 0.470301 0.048 Uiso 1 1 d G U . . .
O42 O 0.6801(3) 0.6047(4) 0.3350(3) 0.0209(14) Uani 1 1 d . . . A 1
W44 W 0.5578(4) 0.4813(5) 0.2777(3) 0.0249(16) Uani 0.05 1 d . . P A 2
W46 W 0.5686(5) 0.6141(5) 0.3848(4) 0.0236(17) Uani 0.05 1 d . . P A 2
W48 W 0.3327(4) 0.6361(6) 0.1934(4) 0.0278(18) Uani 0.05 1 d . . P A 2


_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
W85 O39 1.962(5) . ?
W85 O77 2.165(5) . ?
W85 O20 1.861(6) . ?
W85 O6 1.715(6) . ?
W85 O28 2.017(6) . ?
W85 O42 1.875(6) . ?
W21 O39 1.853(5) . ?
W21 O19 2.173(5) . ?
W21 O22 1.973(5) . ?
W21 O18 1.996(6) . ?
W21 O12 1.917(6) . ?
W21 O10 1.715(6) . ?
W83 O77 2.149(6) 2_655 ?
W83 O73 1.856(6) . ?
W83 O24 1.955(6) . ?
W83 O16 1.719(6) . ?
W83 O26 1.899(6) 2_655 ?
W83 O42 2.030(6) 2_655 ?
W41 O19 2.162(5) . ?
W41 O75 1.720(6) . ?
W41 O22 1.862(5) 2_655 ?
W41 O20 1.989(6) 2_655 ?
W41 O18 1.887(6) . ?
W41 O14 2.007(6) . ?
W81 O19 2.167(5) . ?
W81 O37 1.933(6) . ?
W81 O24 1.899(6) . ?
W81 O14 1.923(6) . ?
W81 O12 1.945(6) . ?
W81 O4 1.730(6) . ?
W5 O77 2.175(5) . ?
W5 O37 1.878(6) . ?
W5 O73 2.000(6) . ?
W5 O8 1.726(6) . ?
W5 O26 1.963(6) . ?
W5 O28 1.899(8) . ?
Zn79 O77 1.880(5) . ?
Zn79 O77 1.880(5) 2_655 ?
Zn79 O19 1.876(5) . ?
Zn79 O19 1.876(5) 2_655 ?
O39 W46 2.464(10) . ?
O77 W44 2.413(9) . ?
O77 W46 1.973(10) . ?
O77 W48 2.239(10) 2_655 ?
O37 W46 2.062(12) . ?
O73 W44 2.309(10) . ?
O73 W44 1.683(10) 2_655 ?
O24 W48 1.962(12) . ?
O20 W48 2.197(11) 2_655 ?
Zn1 O86 2.122(6) 7_566 ?
Zn1 O86 2.122(6) . ?
Zn1 O45 2.118(6) 7_566 ?
Zn1 O45 2.118(6) . ?
Zn1 N3 2.106(7) . ?
Zn1 N3 2.106(7) 7_566 ?
O86 H86A 0.8959 . ?
O86 H86B 0.9754 . ?
O45 H45A 0.9647 . ?
O45 H45B 0.9630 . ?
N3 C56 1.332(11) . ?
N3 C64 1.343(11) . ?
N49 H49 0.8800 . ?
N49 C51 1.331(13) . ?
N49 C72 1.328(12) . ?
C51 H51 0.9500 . ?
C51 C53 1.374(13) . ?
C53 H53 0.9500 . ?
C53 C57 1.389(12) . ?
C55 H55 0.9500 . ?
C55 C54 1.377(12) . ?
C55 C56 1.391(11) . ?
C57 C54 1.482(11) . ?
C57 C68 1.381(12) . ?
C54 C60 1.392(12) . ?
C56 H56 0.9500 . ?
C60 H60 0.9500 . ?
C60 C64 1.379(12) . ?
C64 H64 0.9500 . ?
C68 H68 0.9500 . ?
C68 C72 1.390(12) . ?
C72 H72 0.9500 . ?
N76 H76 0.8800 . ?
N76 C63 1.327(14) . ?
N76 C65 1.327(13) . ?
N78 C61 1.331(11) . ?
N78 C69 1.366(12) . ?
C82 C67 1.390(12) . ?
C82 C87 1.484(11) . ?
C82 C71 1.403(12) . ?
C84 H84 0.9500 . ?
C84 C69 1.381(13) . ?
C84 C87 1.390(12) . ?
C59 H59 0.9500 . ?
C59 C61 1.367(12) . ?
C59 C87 1.417(11) . ?
C61 H61 0.9500 . ?
C63 H63 0.9500 . ?
C63 C71 1.373(14) . ?
C65 H65 0.9500 . ?
C65 C67 1.364(13) . ?
C67 H67 0.9500 . ?
C69 H69 0.9500 . ?
C71 H71 0.9500 . ?
O30 H30A 0.8677 . ?
O30 H30B 0.8688 . ?
O36 H36A 0.8690 . ?
O36 H36B 0.8704 . ?
W44 W44 2.444(16) 2_655 ?
W46 W48 3.212(13) 2_655 ?

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
O39 W85 O77 85.2(2) . . ?
O39 W85 O28 83.8(3) . . ?
O20 W85 O39 86.8(2) . . ?
O20 W85 O77 90.9(2) . . ?
O20 W85 O28 162.3(3) . . ?
O20 W85 O42 94.2(3) . . ?
O6 W85 O39 99.6(3) . . ?
O6 W85 O77 166.3(3) . . ?
O6 W85 O20 102.2(3) . . ?
O6 W85 O28 94.2(3) . . ?
O6 W85 O42 99.4(3) . . ?
O28 W85 O77 73.4(3) . . ?
O42 W85 O39 160.4(3) . . ?
O42 W85 O77 75.2(2) . . ?
O42 W85 O28 89.7(3) . . ?
O39 W21 O19 88.9(2) . . ?
O39 W21 O22 85.2(2) . . ?
O39 W21 O18 159.9(2) . . ?
O39 W21 O12 93.9(2) . . ?
O22 W21 O19 86.0(2) . . ?
O22 W21 O18 85.1(2) . . ?
O18 W21 O19 72.9(2) . . ?
O12 W21 O19 74.5(2) . . ?
O12 W21 O22 160.5(2) . . ?
O12 W21 O18 89.4(2) . . ?
O10 W21 O39 103.0(3) . . ?
O10 W21 O19 166.7(2) . . ?
O10 W21 O22 100.6(3) . . ?
O10 W21 O18 96.1(3) . . ?
O10 W21 O12 98.6(3) . . ?
O73 W83 O77 91.2(2) . 2_655 ?
O73 W83 O24 87.4(3) . . ?
O73 W83 O26 94.9(3) . 2_655 ?
O73 W83 O42 162.1(3) . 2_655 ?
O24 W83 O77 86.0(2) . 2_655 ?
O24 W83 O42 84.0(3) . 2_655 ?
O16 W83 O77 164.1(3) . 2_655 ?
O16 W83 O73 103.6(3) . . ?
O16 W83 O24 100.1(3) . . ?
O16 W83 O26 98.3(3) . 2_655 ?
O16 W83 O42 93.3(3) . 2_655 ?
O26 W83 O77 74.4(2) 2_655 2_655 ?
O26 W83 O24 160.4(2) 2_655 . ?
O26 W83 O42 88.2(3) 2_655 2_655 ?
O42 W83 O77 72.6(2) 2_655 2_655 ?
O75 W41 O19 166.8(3) . . ?
O75 W41 O22 102.9(3) . 2_655 ?
O75 W41 O20 99.0(3) . 2_655 ?
O75 W41 O18 99.3(3) . . ?
O75 W41 O14 95.6(3) . . ?
O22 W41 O19 89.7(2) 2_655 . ?
O22 W41 O20 86.1(2) 2_655 2_655 ?
O22 W41 O18 95.0(2) 2_655 . ?
O22 W41 O14 159.8(2) 2_655 . ?
O20 W41 O19 85.7(2) 2_655 . ?
O20 W41 O14 83.1(2) 2_655 . ?
O18 W41 O19 75.2(2) . . ?
O18 W41 O20 160.9(2) . 2_655 ?
O18 W41 O14 89.9(2) . . ?
O14 W41 O19 72.6(2) . . ?
O37 W81 O19 87.1(2) . . ?
O37 W81 O12 87.0(2) . . ?
O24 W81 O19 88.1(2) . . ?
O24 W81 O37 86.1(2) . . ?
O24 W81 O14 90.9(3) . . ?
O24 W81 O12 161.2(2) . . ?
O14 W81 O19 74.1(2) . . ?
O14 W81 O37 161.0(2) . . ?
O14 W81 O12 90.0(2) . . ?
O12 W81 O19 74.1(2) . . ?
O4 W81 O19 167.6(3) . . ?
O4 W81 O37 102.2(3) . . ?
O4 W81 O24 100.6(3) . . ?
O4 W81 O14 96.8(3) . . ?
O4 W81 O12 97.9(3) . . ?
O37 W5 O77 88.4(2) . . ?
O37 W5 O73 83.7(2) . . ?
O37 W5 O26 158.5(3) . . ?
O37 W5 O28 93.8(3) . . ?
O73 W5 O77 85.3(2) . . ?
O8 W5 O77 168.6(3) . . ?
O8 W5 O37 102.1(3) . . ?
O8 W5 O73 100.1(3) . . ?
O8 W5 O26 97.8(3) . . ?
O8 W5 O28 99.2(3) . . ?
O26 W5 O77 72.6(2) . . ?
O26 W5 O73 84.6(3) . . ?
O28 W5 O77 75.4(2) . . ?
O28 W5 O73 160.6(3) . . ?
O28 W5 O26 91.2(3) . . ?
O77 Zn79 O77 109.4(3) . 2_655 ?
O19 Zn79 O77 109.4(2) . 2_655 ?
O19 Zn79 O77 109.7(2) . . ?
O19 Zn79 O77 109.4(2) 2_655 . ?
O19 Zn79 O77 109.7(2) 2_655 2_655 ?
O19 Zn79 O19 109.2(3) . 2_655 ?
W21 O39 W85 153.0(3) . . ?
W21 O39 W46 133.4(4) . . ?
W85 O77 W5 97.9(2) . . ?
W85 O77 W48 51.1(3) . 2_655 ?
W83 O77 W85 98.4(2) 2_655 . ?
W83 O77 W5 97.8(2) 2_655 . ?
W83 O77 W48 51.2(3) 2_655 2_655 ?
W5 O77 W48 118.2(4) . 2_655 ?
Zn79 O77 W85 118.8(3) . . ?
Zn79 O77 W83 118.7(3) . 2_655 ?
Zn79 O77 W5 120.6(3) . . ?
Zn79 O77 W44 115.3(3) . . ?
Zn79 O77 W46 128.3(4) . . ?
Zn79 O77 W48 121.2(4) . 2_655 ?
W46 O77 W44 94.8(4) . . ?
W46 O77 W48 99.2(4) . 2_655 ?
W48 O77 W44 88.6(3) 2_655 . ?
W41 O19 W21 97.5(2) . . ?
W41 O19 W81 99.2(2) . . ?
W81 O19 W21 96.8(2) . . ?
Zn79 O19 W21 119.1(2) . . ?
Zn79 O19 W41 120.2(3) . . ?
Zn79 O19 W81 119.1(3) . . ?
W81 O37 W46 146.8(4) . . ?
W5 O37 W81 154.9(3) . . ?
W83 O73 W5 151.4(3) . . ?
W44 O73 W44 73.6(4) 2_655 . ?
W81 O24 W83 149.4(3) . . ?
W81 O24 W48 139.3(4) . . ?
W41 O22 W21 152.3(3) 2_655 . ?
W85 O20 W41 149.7(3) . 2_655 ?
W85 O20 W48 55.1(3) . 2_655 ?
W41 O20 W48 136.9(4) 2_655 2_655 ?
W41 O18 W21 114.2(3) . . ?
W81 O14 W41 114.1(3) . . ?
W21 O12 W81 114.4(3) . . ?
O86 Zn1 O86 180.0 7_566 . ?
O45 Zn1 O86 91.8(2) . . ?
O45 Zn1 O86 91.8(2) 7_566 7_566 ?
O45 Zn1 O86 88.2(2) 7_566 . ?
O45 Zn1 O86 88.2(2) . 7_566 ?
O45 Zn1 O45 180.0 7_566 . ?
N3 Zn1 O86 91.1(3) . 7_566 ?
N3 Zn1 O86 91.1(3) 7_566 . ?
N3 Zn1 O86 88.9(3) 7_566 7_566 ?
N3 Zn1 O86 88.9(3) . . ?
N3 Zn1 O45 89.1(3) . 7_566 ?
N3 Zn1 O45 89.1(3) 7_566 . ?
N3 Zn1 O45 90.9(3) . . ?
N3 Zn1 O45 90.9(3) 7_566 7_566 ?
N3 Zn1 N3 180.0 . 7_566 ?
Zn1 O86 H86A 151.4 . . ?
Zn1 O86 H86B 97.9 . . ?
H86A O86 H86B 102.6 . . ?
Zn1 O45 H45A 128.6 . . ?
Zn1 O45 H45B 128.1 . . ?
H45A O45 H45B 103.3 . . ?
C56 N3 Zn1 118.9(5) . . ?
C56 N3 C64 117.4(7) . . ?
C64 N3 Zn1 123.4(6) . . ?
C51 N49 H49 118.2 . . ?
C72 N49 H49 118.2 . . ?
C72 N49 C51 123.6(8) . . ?
N49 C51 H51 120.2 . . ?
N49 C51 C53 119.5(9) . . ?
C53 C51 H51 120.2 . . ?
C51 C53 H53 120.1 . . ?
C51 C53 C57 119.7(9) . . ?
C57 C53 H53 120.1 . . ?
C54 C55 H55 120.7 . . ?
C54 C55 C56 118.7(8) . . ?
C56 C55 H55 120.7 . . ?
C53 C57 C54 120.9(8) . . ?
C68 C57 C53 118.4(8) . . ?
C68 C57 C54 120.6(8) . . ?
C55 C54 C57 119.3(8) . . ?
C55 C54 C60 118.7(8) . . ?
C60 C54 C57 121.9(8) . . ?
N3 C56 C55 123.3(8) . . ?
N3 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
C54 C60 H60 120.7 . . ?
C64 C60 C54 118.6(8) . . ?
C64 C60 H60 120.7 . . ?
N3 C64 C60 123.3(8) . . ?
N3 C64 H64 118.4 . . ?
C60 C64 H64 118.4 . . ?
C57 C68 H68 119.8 . . ?
C57 C68 C72 120.4(8) . . ?
C72 C68 H68 119.8 . . ?
N49 C72 C68 118.4(8) . . ?
N49 C72 H72 120.8 . . ?
C68 C72 H72 120.8 . . ?
C63 N76 H76 119.0 . . ?
C65 N76 H76 119.0 . . ?
C65 N76 C63 122.0(8) . . ?
C61 N78 C69 116.3(8) . . ?
C67 C82 C87 122.4(8) . . ?
C67 C82 C71 116.7(8) . . ?
C71 C82 C87 120.8(8) . . ?
C69 C84 H84 119.8 . . ?
C69 C84 C87 120.4(8) . . ?
C87 C84 H84 119.8 . . ?
C61 C59 H59 120.5 . . ?
C61 C59 C87 118.9(8) . . ?
C87 C59 H59 120.5 . . ?
N78 C61 C59 125.1(8) . . ?
N78 C61 H61 117.5 . . ?
C59 C61 H61 117.5 . . ?
N76 C63 H63 119.5 . . ?
N76 C63 C71 120.9(9) . . ?
C71 C63 H63 119.5 . . ?
N76 C65 H65 120.3 . . ?
N76 C65 C67 119.4(9) . . ?
C67 C65 H65 120.3 . . ?
C82 C67 H67 119.2 . . ?
C65 C67 C82 121.6(8) . . ?
C65 C67 H67 119.2 . . ?
N78 C69 C84 122.7(8) . . ?
N78 C69 H69 118.7 . . ?
C84 C69 H69 118.7 . . ?
C84 C87 C82 123.5(7) . . ?
C84 C87 C59 116.6(7) . . ?
C59 C87 C82 119.8(7) . . ?
C82 C71 H71 120.4 . . ?
C63 C71 C82 119.3(9) . . ?
C63 C71 H71 120.4 . . ?
W83 O26 W5 115.0(3) 2_655 . ?
W5 O28 W85 113.3(4) . . ?
H30A O30 H30B 104.8 . . ?
H36A O36 H36B 94.4 . . ?
W85 O42 W83 113.5(3) . 2_655 ?
O77 W44 W44 95.0(2) . 2_655 ?
O73 W44 O77 87.0(4) 2_655 . ?
O73 W44 O77 73.6(3) . . ?
O73 W44 O73 99.1(4) 2_655 . ?
O73 W44 W44 41.4(3) . 2_655 ?
O73 W44 W44 65.0(4) 2_655 2_655 ?
O39 W46 W48 79.3(3) . 2_655 ?
O77 W46 O39 77.3(4) . . ?
O77 W46 O37 89.2(5) . . ?
O77 W46 W48 43.5(3) . 2_655 ?
O37 W46 O39 84.1(4) . . ?
O37 W46 W48 132.2(5) . 2_655 ?
O77 W48 W46 37.3(3) 2_655 2_655 ?
O24 W48 O77 83.5(4) . 2_655 ?
O24 W48 O20 92.2(5) . 2_655 ?
O24 W48 W46 120.2(4) . 2_655 ?
O20 W48 O77 80.9(3) 2_655 2_655 ?
O20 W48 W46 86.4(3) 2_655 2_655 ?

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
O39 W85 O20 W41 -24.9(6) . . . 2_655 ?
O39 W85 O42 W83 6.9(11) . . . 2_655 ?
O77 W85 O20 W41 60.2(7) . . . 2_655 ?
O77 W85 O42 W83 4.4(3) . . . 2_655 ?
O77 W83 O73 W5 58.2(7) 2_655 . . . ?
O77 W5 O37 W81 57.2(7) . . . . ?
O77 W5 O28 W85 1.4(3) . . . . ?
O77 Zn79 O77 W85 175.9(4) 2_655 . . . ?
O77 Zn79 O77 W83 56.5(2) 2_655 . . 2_655 ?
O77 Zn79 O77 W5 -63.7(2) 2_655 . . . ?
O77 Zn79 O77 W44 11.5(2) 2_655 . . . ?
O77 Zn79 O77 W46 -108.0(5) 2_655 . . . ?
O77 Zn79 O77 W48 116.2(4) 2_655 . . 2_655 ?
O77 Zn79 O19 W21 176.3(3) 2_655 . . . ?
O77 Zn79 O19 W21 56.3(3) . . . . ?
O77 Zn79 O19 W41 176.1(3) . . . . ?
O77 Zn79 O19 W41 -63.8(3) 2_655 . . . ?
O77 Zn79 O19 W81 -61.4(3) . . . . ?
O77 Zn79 O19 W81 58.6(3) 2_655 . . . ?
O19 W21 O39 W85 62.9(7) . . . . ?
O19 W21 O39 W46 -38.3(5) . . . . ?
O19 W41 O18 W21 3.3(3) . . . . ?
O19 W81 O24 W83 65.5(7) . . . . ?
O19 W81 O24 W48 -45.9(6) . . . . ?
O19 Zn79 O77 W85 -64.0(3) . . . . ?
O19 Zn79 O77 W85 55.8(4) 2_655 . . . ?
O19 Zn79 O77 W83 -63.7(3) 2_655 . . 2_655 ?
O19 Zn79 O77 W83 176.5(3) . . . 2_655 ?
O19 Zn79 O77 W5 56.3(4) . . . . ?
O19 Zn79 O77 W5 176.1(3) 2_655 . . . ?
O19 Zn79 O77 W44 -108.7(3) 2_655 . . . ?
O19 Zn79 O77 W44 131.5(3) . . . . ?
O19 Zn79 O77 W46 12.1(5) . . . . ?
O19 Zn79 O77 W46 131.8(5) 2_655 . . . ?
O19 Zn79 O77 W48 -123.8(4) . . . 2_655 ?
O19 Zn79 O77 W48 -4.0(5) 2_655 . . 2_655 ?
O19 Zn79 O19 W21 -63.6(2) 2_655 . . . ?
O19 Zn79 O19 W41 56.2(2) 2_655 . . . ?
O19 Zn79 O19 W81 178.6(4) 2_655 . . . ?
O75 W41 O18 W21 171.0(3) . . . . ?
O37 W81 O24 W83 -21.6(7) . . . . ?
O37 W81 O24 W48 -133.1(6) . . . . ?
O37 W5 O28 W85 -86.0(3) . . . . ?
O73 W5 O37 W81 -28.2(7) . . . . ?
O73 W5 O28 W85 -4.2(10) . . . . ?
O24 W83 O73 W5 -27.8(7) . . . . ?
O22 W21 O39 W85 -23.2(7) . . . . ?
O22 W21 O39 W46 -124.4(5) . . . . ?
O22 W41 O18 W21 -85.1(3) 2_655 . . . ?
O20 W85 O42 W83 -85.4(4) . . . 2_655 ?
O20 W41 O18 W21 7.5(9) 2_655 . . . ?
O18 W21 O39 W85 38.2(12) . . . . ?
O18 W21 O39 W46 -63.0(9) . . . . ?
O16 W83 O73 W5 -127.5(7) . . . . ?
O14 W41 O18 W21 75.3(3) . . . . ?
O14 W81 O24 W83 139.6(7) . . . . ?
O14 W81 O24 W48 28.1(6) . . . . ?
O12 W21 O39 W85 137.3(7) . . . . ?
O12 W21 O39 W46 36.1(5) . . . . ?
O12 W81 O24 W83 47.0(12) . . . . ?
O12 W81 O24 W48 -64.4(10) . . . . ?
O10 W21 O39 W85 -123.0(7) . . . . ?
O10 W21 O39 W46 135.9(5) . . . . ?
O8 W5 O37 W81 -127.2(7) . . . . ?
O8 W5 O28 W85 171.1(3) . . . . ?
O6 W85 O20 W41 -124.0(6) . . . 2_655 ?
O6 W85 O42 W83 171.5(4) . . . 2_655 ?
O4 W81 O24 W83 -123.3(7) . . . . ?
O4 W81 O24 W48 125.2(6) . . . . ?
Zn1 N3 C56 C55 174.8(7) . . . . ?
Zn1 N3 C64 C60 -173.8(7) . . . . ?
N49 C51 C53 C57 0.9(14) . . . . ?
C51 N49 C72 C68 -1.4(14) . . . . ?
C51 C53 C57 C54 175.6(9) . . . . ?
C51 C53 C57 C68 -1.9(14) . . . . ?
C53 C57 C54 C55 -145.2(9) . . . . ?
C53 C57 C54 C60 32.5(13) . . . . ?
C53 C57 C68 C72 1.3(13) . . . . ?
C55 C54 C60 C64 -1.4(14) . . . . ?
C57 C54 C60 C64 -179.2(8) . . . . ?
C57 C68 C72 N49 0.4(14) . . . . ?
C54 C55 C56 N3 -1.7(14) . . . . ?
C54 C57 C68 C72 -176.2(8) . . . . ?
C54 C60 C64 N3 0.4(15) . . . . ?
C56 N3 C64 C60 0.0(14) . . . . ?
C56 C55 C54 C57 179.9(8) . . . . ?
C56 C55 C54 C60 2.0(13) . . . . ?
C64 N3 C56 C55 0.7(13) . . . . ?
C68 C57 C54 C55 32.2(13) . . . . ?
C68 C57 C54 C60 -150.1(9) . . . . ?
C72 N49 C51 C53 0.8(15) . . . . ?
N76 C63 C71 C82 -1.5(18) . . . . ?
N76 C65 C67 C82 2.6(16) . . . . ?
C61 N78 C69 C84 1.9(15) . . . . ?
C61 C59 C87 C82 -174.9(8) . . . . ?
C61 C59 C87 C84 2.7(14) . . . . ?
C63 N76 C65 C67 -1.3(16) . . . . ?
C65 N76 C63 C71 0.7(18) . . . . ?
C67 C82 C87 C84 166.5(9) . . . . ?
C67 C82 C87 C59 -16.0(13) . . . . ?
C67 C82 C71 C63 2.6(15) . . . . ?
C69 N78 C61 C59 -1.2(15) . . . . ?
C69 C84 C87 C82 175.4(9) . . . . ?
C69 C84 C87 C59 -2.1(14) . . . . ?
C87 C82 C67 C65 178.6(9) . . . . ?
C87 C82 C71 C63 -179.2(10) . . . . ?
C87 C84 C69 N78 -0.3(16) . . . . ?
C87 C59 C61 N78 -1.2(16) . . . . ?
C71 C82 C67 C65 -3.3(15) . . . . ?
C71 C82 C87 C84 -11.6(14) . . . . ?
C71 C82 C87 C59 165.9(9) . . . . ?
O26 W83 O73 W5 132.7(7) 2_655 . . . ?
O26 W5 O37 W81 29.3(12) . . . . ?
O26 W5 O28 W85 73.0(3) . . . . ?
O28 W85 O20 W41 33.2(13) . . . 2_655 ?
O28 W85 O42 W83 77.3(4) . . . 2_655 ?
O28 W5 O37 W81 132.5(7) . . . . ?
O42 W85 O20 W41 135.4(7) . . . 2_655 ?
O42 W83 O73 W5 33.3(15) 2_655 . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.174 -0.043 0.088 89 31 ' '
2 0.174 0.043 0.588 89 31 ' '
3 0.826 -0.043 0.412 90 31 ' '
4 0.826 0.043 0.912 89 31 ' '
5 0.326 0.457 0.412 90 31 ' '
6 0.674 0.457 0.088 89 31 ' '
7 0.326 0.543 0.912 89 31 ' '
8 0.674 0.543 0.588 89 31 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2048937'
loop_
_audit_author_name
_audit_author_address
'Ying-Ying Zhang'
;Zhongyuan University of Technology
China
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_audit_creation_date             2020-12-04
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 Cu N12 O42 W12 Zn'
_chemical_formula_sum            'C36 H25 Cu N12 O42 W12 Zn'
_chemical_formula_weight         3632.79
_chemical_absolute_configuration ?
_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'
Cu Cu 0.3201 1.2651 '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'
W W -0.8490 6.8722 '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'

_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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   14.296(6)
_cell_length_b                   15.241(6)
_cell_length_c                   16.158(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.738(14)
_cell_angle_gamma                90
_cell_volume                     3470(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8678
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.534
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54164
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.477
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                11379
_reflns_number_total             12199
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.391
_refine_diff_density_min         -2.860
_refine_diff_density_rms         0.233
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         12199
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+79.7720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0844
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53(2)
 0.47(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 Cu0E-H33A \\sim Cu0E-H33B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C10 \\sim C8 \\sim C31 \\sim C19 \\sim N12 \\sim C29: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C11 \\sim N7 \\sim C24 \\sim C22 \\sim C2 \\sim C9: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C35 \\sim C5 \\sim C12 \\sim C33 \\sim C7: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N10 \\sim C25 \\sim C13 \\sim C23 \\sim C27 \\sim C28: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C4 \\sim N3 \\sim C16 \\sim N4 \\sim N9 \\sim C3: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
O8 \\sim W4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O27 \\sim W8: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C1 \\sim C32 \\sim C36 \\sim N11 \\sim C15 \\sim C34: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
5.a Free rotating group:
 O33(H33A,H33B)
5.b Rotating group:
 O31(H31A,H31B)
5.c Aromatic/amide H refined with riding coordinates:
 N8(H8), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13), N10(H10A),
 C15(H15), C17(H17), N11(H11A), C19(H19), N12(H12), C21(H21), C22(H22),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
5.d Fitted hexagon refined as free rotating group:
 N2(C14,N1,C6,N6,C20), C16(N4,C3,N9,C4,N3)
;
_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
W1 W 0.74746(7) 0.40069(7) 0.63760(7) 0.0302(2) Uani 1 1 d . . . . .
W2 W 0.99729(7) 0.32702(8) 0.37770(7) 0.0308(2) Uani 1 1 d . . . . .
W3 W 0.97296(7) 0.10914(7) 0.40072(7) 0.0313(2) Uani 1 1 d . . . . .
W4 W 0.72094(7) 0.16635(8) 0.66230(7) 0.0317(2) Uani 1 1 d . U . . .
W5 W 0.87335(8) 0.47678(7) 0.49587(8) 0.0377(3) Uani 1 1 d . . . . .
W6 W 0.61022(7) 0.27179(7) 0.46906(8) 0.0368(3) Uani 1 1 d . . . . .
W7 W 1.09829(8) 0.22776(7) 0.55622(8) 0.0373(3) Uani 1 1 d . . . . .
W8 W 0.95532(10) 0.15066(9) 0.70775(8) 0.0461(3) Uani 1 1 d . U . . .
W9 W 0.98238(9) 0.38548(8) 0.67288(7) 0.0415(3) Uani 1 1 d . . . . .
W10 W 0.71506(9) 0.12770(8) 0.36102(8) 0.0446(3) Uani 1 1 d . . . . .
W11 W 0.74041(9) 0.34191(8) 0.32913(7) 0.0424(3) Uani 1 1 d . . . . .
W12 W 0.83603(9) 0.02743(7) 0.55326(8) 0.0404(3) Uani 1 1 d . . . . .
Zn1 Zn 0.8559(3) 0.2511(2) 0.5196(2) 0.0228(4) Uani 1 1 d . . . . .
Cu0E Cu 0.3609(3) 0.2510(2) 0.5227(3) 0.0310(5) Uani 1 1 d D . . . .
O1 O 0.8407(12) 0.1627(11) 0.5975(11) 0.039(4) Uani 1 1 d . . . . .
O2 O 0.9611(11) 0.2323(11) 0.4708(11) 0.037(4) Uani 1 1 d . . . . .
O3 O 0.8572(10) 0.3617(10) 0.5724(10) 0.029(3) Uani 1 1 d . . . . .
O4 O 0.6536(14) 0.3618(13) 0.5401(13) 0.048(5) Uani 1 1 d . . . . .
O5 O 0.7389(14) 0.0631(12) 0.4625(12) 0.050(5) Uani 1 1 d . . . . .
O6 O 0.7421(11) 0.2494(10) 0.4340(10) 0.035(4) Uani 1 1 d . . . . .
O7 O 0.9588(12) 0.2717(12) 0.7156(11) 0.044(4) Uani 1 1 d . . . . .
O8 O 0.6394(11) 0.1950(11) 0.5609(12) 0.039(4) Uani 1 1 d . U . . .
O9 O 0.8435(10) 0.1245(13) 0.3494(12) 0.043(5) Uani 1 1 d . . . . .
O10 O 1.0460(12) 0.1621(11) 0.6313(10) 0.037(4) Uani 1 1 d . . . . .
O11 O 0.682(2) 0.4654(14) 0.6934(16) 0.063(7) Uani 1 1 d . . . . .
O12 O 0.7357(16) 0.2881(14) 0.6798(13) 0.055(6) Uani 1 1 d . . . . .
O13 O 0.7761(11) 0.4317(12) 0.4102(11) 0.043(5) Uani 1 1 d . . . . .
O14 O 0.6994(15) 0.3977(15) 0.2431(12) 0.049(6) Uani 1 1 d . . . . .
N2 N 0.2980(11) -0.3174(6) 0.3940(11) 0.037(5) Uani 1 1 d G . . . .
C14 C 0.3904(9) -0.2868(8) 0.4157(11) 0.034(6) Uani 1 1 d G . . . .
N1 N 0.4071(8) -0.1983(9) 0.4330(11) 0.030(5) Uani 1 1 d G . . . .
C6 C 0.3313(10) -0.1404(6) 0.4286(11) 0.045(7) Uani 1 1 d G . . . .
N6 N 0.2388(9) -0.1710(8) 0.4069(11) 0.036(5) Uani 1 1 d G . . . .
C20 C 0.2221(8) -0.2595(8) 0.3896(11) 0.032(6) Uani 1 1 d G . . . .
O15 O 0.8611(14) 0.4244(13) 0.7099(12) 0.050(5) Uani 1 1 d . . . . .
O16 O 1.2187(13) 0.2216(14) 0.5825(15) 0.048(6) Uani 1 1 d . . . . .
O17 O 0.8307(16) -0.0845(13) 0.5596(17) 0.053(6) Uani 1 1 d . . . . .
O18 O 0.6097(12) 0.3426(11) 0.3694(11) 0.042(4) Uani 1 1 d . . . . .
O19 O 0.6623(14) 0.0556(15) 0.2894(13) 0.044(5) Uani 1 1 d . . . . .
O20 O 1.0601(12) 0.3301(10) 0.6096(11) 0.036(4) Uani 1 1 d . . . . .
O21 O 1.0853(17) 0.1273(13) 0.4791(15) 0.057(6) Uani 1 1 d . . . . .
O22 O 0.8648(11) 0.3222(12) 0.3259(11) 0.040(4) Uani 1 1 d . . . . .
O23 O 0.4883(13) 0.2826(12) 0.4652(13) 0.036(4) Uani 1 1 d . . . . .
O24 O 1.1112(15) 0.3039(11) 0.4557(14) 0.051(5) Uani 1 1 d . . . . .
O25 O 0.5918(13) 0.1648(11) 0.3912(12) 0.049(5) Uani 1 1 d . . . . .
O26 O 0.6995(12) 0.2268(12) 0.2802(12) 0.043(4) Uani 1 1 d . . . . .
O27 O 0.9270(16) 0.0304(14) 0.6566(14) 0.059(5) Uani 1 1 d . U . . .
N5 N 0.3578(17) 0.3759(14) 0.5623(16) 0.038(5) Uani 1 1 d . . . . .
O28 O 0.9669(11) 0.4846(13) 0.5953(13) 0.048(5) Uani 1 1 d . . . . .
C1 C 0.5842(18) 0.7923(19) 0.6695(17) 0.031(4) Uani 1 1 d . U . . .
O29 O 0.8303(15) 0.1463(12) 0.7471(13) 0.052(5) Uani 1 1 d . . . . .
O30 O 0.6404(19) 0.1415(17) 0.7222(16) 0.067(7) Uani 1 1 d . . . . .
O31 O 0.2790(15) 0.2859(13) 0.4108(14) 0.044(5) Uani 1 1 d . . . . .
H31A H 0.217568 0.274230 0.409701 0.067 Uiso 1 1 d R U . . .
H31B H 0.291913 0.253437 0.368281 0.067 Uiso 1 1 d R U . . .
O32 O 1.0601(16) 0.4341(16) 0.7507(15) 0.054(6) Uani 1 1 d . . . . .
O33 O 0.4421(13) 0.2169(14) 0.6366(16) 0.049(6) Uani 1 1 d G . . . .
H33A H 0.495425 0.238447 0.658404 0.074 Uiso 1 1 d DG U . . .
H33B H 0.436965 0.170694 0.665029 0.074 Uiso 1 1 d DG U . . .
O34 O 0.7738(14) 0.4994(13) 0.5671(12) 0.050(5) Uani 1 1 d . . . . .
O35 O 0.7319(12) 0.0462(14) 0.6224(13) 0.054(5) Uani 1 1 d . . . . .
O36 O 1.050(2) 0.3756(16) 0.3045(15) 0.065(7) Uani 1 1 d . . . . .
O37 O 0.9595(13) 0.4169(12) 0.4454(12) 0.044(5) Uani 1 1 d . . . . .
N7 N 0.3594(15) 0.1249(13) 0.4814(15) 0.029(4) Uani 1 1 d . U . . .
O38 O 1.0046(15) 0.2055(13) 0.3339(14) 0.057(7) Uani 1 1 d . . . . .
C2 C 0.3454(15) -0.0545(15) 0.4448(16) 0.023(4) Uani 1 1 d . U . . .
N8 N 0.112(2) 0.9720(17) 0.6028(19) 0.056(7) Uani 1 1 d . . . . .
H8 H 0.070205 1.012457 0.591444 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1543(19) 0.8238(19) 0.5960(18) 0.038(5) Uani 1 1 d . U . . .
H5 H 0.138391 0.765151 0.585608 0.045 Uiso 1 1 calc R U . . .
C7 C 0.194(3) 0.992(2) 0.630(2) 0.051(6) Uani 1 1 d . U . . .
H7 H 0.206732 1.047967 0.651890 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4620(19) -0.3497(17) 0.4212(19) 0.036(5) Uani 1 1 d . U . . .
O39 O 0.9291(11) 0.0496(11) 0.4935(11) 0.035(4) Uani 1 1 d . . . . .
C9 C 0.2657(17) 0.0047(15) 0.4244(16) 0.024(4) Uani 1 1 d . U . . .
H9 H 0.206871 -0.016569 0.398901 0.029 Uiso 1 1 calc R U . . .
C10 C 0.438(2) -0.4334(17) 0.4062(18) 0.037(5) Uani 1 1 d . U . . .
H10 H 0.375709 -0.451016 0.388098 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2773(19) 0.0936(16) 0.4429(18) 0.032(4) Uani 1 1 d . U . . .
H11 H 0.226411 0.131595 0.427867 0.038 Uiso 1 1 calc R U . . .
O40 O 1.016(2) 0.0288(19) 0.3495(16) 0.078(9) Uani 1 1 d . . . . .
C12 C 0.247(2) 0.847(2) 0.6174(17) 0.037(5) Uani 1 1 d . U . . .
C13 C 0.049(2) -0.236(2) 0.364(2) 0.053(6) Uani 1 1 d . U . . .
H13 H 0.060351 -0.176442 0.371906 0.063 Uiso 1 1 calc R U . . .
O41 O 0.8848(18) 0.5824(13) 0.4715(19) 0.063(7) Uani 1 1 d . . . . .
N10 N -0.052(2) -0.351(2) 0.323(2) 0.061(6) Uani 1 1 d . U . . .
H10A H -0.108382 -0.368789 0.302829 0.074 Uiso 1 1 calc R U . . .
C15 C 0.698(2) 0.904(2) 0.724(2) 0.049(5) Uani 1 1 d . U . . .
H15 H 0.712711 0.960558 0.744770 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3856(10) 0.6459(7) 0.6132(10) 0.026(4) Uani 1 1 d G U . . .
N4 N 0.4778(8) 0.6780(8) 0.6324(10) 0.030(4) Uani 1 1 d G U . . .
C3 C 0.4933(8) 0.7670(9) 0.6481(11) 0.038(5) Uani 1 1 d G U . . .
N9 N 0.4167(11) 0.8238(7) 0.6446(11) 0.037(4) Uani 1 1 d G U . . .
C4 C 0.3246(9) 0.7917(8) 0.6255(11) 0.039(5) Uani 1 1 d G U . . .
N3 N 0.3090(7) 0.7028(9) 0.6098(11) 0.032(4) Uani 1 1 d G U . . .
C17 C 0.2873(18) 0.5172(16) 0.5653(19) 0.033(6) Uani 1 1 d . . . . .
H17 H 0.233302 0.551947 0.552832 0.039 Uiso 1 1 calc R U . . .
N11 N 0.7676(18) 0.848(2) 0.7209(18) 0.052(5) Uani 1 1 d . U . . .
H11A H 0.825505 0.865587 0.732617 0.063 Uiso 1 1 calc R U . . .
C18 C 0.374(2) 0.552(2) 0.6016(17) 0.043(7) Uani 1 1 d . . . . .
C19 C 0.630(2) -0.384(2) 0.451(2) 0.054(6) Uani 1 1 d . U . . .
H19 H 0.692889 -0.366890 0.468177 0.064 Uiso 1 1 calc R U . . .
N12 N 0.6078(18) -0.4640(16) 0.4356(17) 0.047(5) Uani 1 1 d . U . . .
H12 H 0.653207 -0.500817 0.434963 0.056 Uiso 1 1 calc R U . . .
C21 C 0.285(2) 0.4298(18) 0.549(2) 0.046(7) Uani 1 1 d . . . . .
H21 H 0.226298 0.405872 0.525519 0.055 Uiso 1 1 calc R U . . .
C22 C 0.4286(19) -0.0202(17) 0.4803(18) 0.033(5) Uani 1 1 d . U . . .
H22 H 0.481620 -0.056243 0.491904 0.040 Uiso 1 1 calc R U . . .
C23 C 0.127(2) -0.294(2) 0.369(2) 0.047(5) Uani 1 1 d . U . . .
C24 C 0.4374(18) 0.0711(16) 0.5008(18) 0.031(4) Uani 1 1 d . U . . .
H24 H 0.495290 0.093909 0.526896 0.037 Uiso 1 1 calc R U . . .
C25 C -0.040(3) -0.266(2) 0.349(3) 0.060(6) Uani 1 1 d . U . . .
H25 H -0.091328 -0.230731 0.356527 0.072 Uiso 1 1 calc R U . . .
C26 C 0.448(2) 0.4996(18) 0.6198(19) 0.038(6) Uani 1 1 d . . . . .
H26 H 0.505172 0.522859 0.646377 0.046 Uiso 1 1 calc R U . . .
C27 C 0.111(3) -0.375(2) 0.348(2) 0.056(6) Uani 1 1 d . U . . .
H27 H 0.161489 -0.412899 0.347326 0.067 Uiso 1 1 calc R U . . .
C28 C 0.018(3) -0.407(3) 0.327(2) 0.060(6) Uani 1 1 d . U . . .
H28 H 0.006301 -0.465903 0.316185 0.072 Uiso 1 1 calc R U . . .
C29 C 0.517(2) -0.496(2) 0.420(2) 0.043(5) Uani 1 1 d . U . . .
H29 H 0.506062 -0.555670 0.418594 0.051 Uiso 1 1 calc R U . . .
C30 C 0.4430(18) 0.4152(17) 0.6018(19) 0.034(6) Uani 1 1 d . . . . .
H30 H 0.497204 0.380841 0.615331 0.041 Uiso 1 1 calc R U . . .
C31 C 0.554(2) -0.320(2) 0.440(2) 0.048(5) Uani 1 1 d . U . . .
H31 H 0.566604 -0.260340 0.446214 0.057 Uiso 1 1 calc R U . . .
C32 C 0.656(2) 0.738(2) 0.666(2) 0.047(5) Uani 1 1 d . U . . .
H32 H 0.646439 0.682352 0.642473 0.056 Uiso 1 1 calc R U . . .
C33 C 0.262(2) 0.9395(19) 0.6297(19) 0.043(5) Uani 1 1 d . U . . .
H33 H 0.323581 0.961225 0.637547 0.052 Uiso 1 1 calc R U . . .
C34 C 0.604(2) 0.882(2) 0.6964(19) 0.041(5) Uani 1 1 d . U . . .
H34 H 0.555234 0.923197 0.695362 0.049 Uiso 1 1 calc R U . . .
C35 C 0.086(2) 0.884(2) 0.590(2) 0.045(6) Uani 1 1 d . U . . .
H35 H 0.022506 0.867503 0.576833 0.055 Uiso 1 1 calc R U . . .
C36 C 0.750(2) 0.771(2) 0.701(2) 0.053(6) Uani 1 1 d . U . . .
H36 H 0.800297 0.730901 0.709759 0.064 Uiso 1 1 calc R U . . .
O42 O 1.0211(17) 0.1067(19) 0.7956(17) 0.067(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O3 2.117(15) . ?
W1 O4 1.979(18) . ?
W1 O11 1.72(2) . ?
W1 O12 1.86(2) . ?
W1 O15 1.87(2) . ?
W1 O34 1.96(2) . ?
W2 O2 2.209(16) . ?
W2 O22 1.939(15) . ?
W2 O24 1.92(2) . ?
W2 O36 1.68(2) . ?
W2 O37 1.888(19) . ?
W2 O38 1.99(2) . ?
W3 O2 2.214(17) . ?
W3 O9 1.910(15) . ?
W3 O21 1.89(2) . ?
W3 O38 1.92(2) . ?
W3 O39 1.945(16) . ?
W3 O40 1.66(2) . ?
W4 O1 2.153(17) . ?
W4 O8 1.894(17) . ?
W4 O12 1.88(2) . ?
W4 O29 1.92(2) . ?
W4 O30 1.67(2) . ?
W4 O35 1.96(2) . ?
W5 O3 2.180(16) . ?
W5 O13 1.916(15) . ?
W5 O28 1.912(19) . ?
W5 O34 2.01(2) . ?
W5 O37 1.832(18) . ?
W5 O41 1.67(2) . ?
W6 O4 1.829(19) . ?
W6 O6 2.087(17) . ?
W6 O8 1.880(18) . ?
W6 O18 1.938(18) . ?
W6 O23 1.741(19) . ?
W6 O25 2.049(17) . ?
W7 O2 2.200(16) . ?
W7 O10 1.828(16) . ?
W7 O16 1.705(19) . ?
W7 O20 1.906(16) . ?
W7 O21 1.96(2) . ?
W7 O24 2.03(2) . ?
W8 O1 2.215(17) . ?
W8 O7 1.849(19) . ?
W8 O10 1.943(16) . ?
W8 O27 2.02(2) . ?
W8 O29 2.00(2) . ?
W8 O42 1.70(3) . ?
W9 O3 2.233(15) . ?
W9 O7 1.918(19) . ?
W9 O15 2.02(2) . ?
W9 O20 1.838(16) . ?
W9 O28 1.95(2) . ?
W9 O32 1.70(2) . ?
W10 O5 1.894(19) . ?
W10 O6 2.197(16) . ?
W10 O9 1.877(15) . ?
W10 O19 1.68(2) . ?
W10 O25 1.99(2) . ?
W10 O26 1.984(18) . ?
W11 O6 2.201(17) . ?
W11 O13 1.903(16) . ?
W11 O14 1.650(19) . ?
W11 O18 2.080(18) . ?
W11 O22 1.812(16) . ?
W11 O26 1.972(18) . ?
W12 O1 2.179(17) . ?
W12 O5 1.919(18) . ?
W12 O17 1.71(2) . ?
W12 O27 1.93(2) . ?
W12 O35 2.03(2) . ?
W12 O39 1.804(15) . ?
Zn1 O1 1.882(17) . ?
Zn1 O2 1.834(16) . ?
Zn1 O3 1.889(15) . ?
Zn1 O6 1.949(15) . ?
Cu0E O16 2.44(2) 1_455 ?
Cu0E O23 2.23(2) . ?
Cu0E N5 2.01(2) . ?
Cu0E O31 2.05(2) . ?
Cu0E O33 2.07(2) . ?
Cu0E N7 2.03(2) . ?
N2 C14 1.3900 . ?
N2 C20 1.3900 . ?
C14 N1 1.3900 . ?
C14 C8 1.39(3) . ?
N1 C6 1.3900 . ?
C6 N6 1.3900 . ?
C6 C2 1.34(3) . ?
N6 C20 1.3900 . ?
C20 C23 1.44(3) . ?
N5 C21 1.32(4) . ?
N5 C30 1.41(3) . ?
C1 C3 1.34(3) . ?
C1 C32 1.33(4) . ?
C1 C34 1.45(4) . ?
O31 H31A 0.8934 . ?
O31 H31B 0.8911 . ?
O33 H33A 0.8500 . ?
O33 H33B 0.8500 . ?
N7 C11 1.32(4) . ?
N7 C24 1.38(3) . ?
C2 C9 1.45(3) . ?
C2 C22 1.34(4) . ?
N8 H8 0.8600 . ?
N8 C7 1.21(4) . ?
N8 C35 1.41(4) . ?
C5 H5 0.9300 . ?
C5 C12 1.36(4) . ?
C5 C35 1.33(4) . ?
C7 H7 0.9300 . ?
C7 C33 1.26(4) . ?
C8 C10 1.33(4) . ?
C8 C31 1.37(4) . ?
C9 H9 0.9300 . ?
C9 C11 1.39(3) . ?
C10 H10 0.9300 . ?
C10 C29 1.46(4) . ?
C11 H11 0.9300 . ?
C12 C4 1.38(3) . ?
C12 C33 1.44(4) . ?
C13 H13 0.9300 . ?
C13 C23 1.42(4) . ?
C13 C25 1.34(5) . ?
N10 H10A 0.8600 . ?
N10 C25 1.37(5) . ?
N10 C28 1.30(5) . ?
C15 H15 0.9300 . ?
C15 N11 1.32(4) . ?
C15 C34 1.39(4) . ?
C16 N4 1.3900 . ?
C16 N3 1.3900 . ?
C16 C18 1.45(3) . ?
N4 C3 1.3900 . ?
C3 N9 1.3900 . ?
N9 C4 1.3900 . ?
C4 N3 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.38(4) . ?
C17 C21 1.36(4) . ?
N11 H11A 0.8600 . ?
N11 C36 1.24(5) . ?
C18 C26 1.32(4) . ?
C19 H19 0.9300 . ?
C19 N12 1.28(4) . ?
C19 C31 1.45(4) . ?
N12 H12 0.8600 . ?
N12 C29 1.36(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C24 1.43(4) . ?
C23 C27 1.28(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C30 1.32(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.40(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C36 1.46(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
O4 W1 O3 88.8(8) . . ?
O11 W1 O3 159.8(10) . . ?
O11 W1 O4 103.4(12) . . ?
O11 W1 O12 104.2(11) . . ?
O11 W1 O15 93.2(12) . . ?
O11 W1 O34 92.3(10) . . ?
O12 W1 O3 92.5(9) . . ?
O12 W1 O4 85.7(9) . . ?
O12 W1 O15 94.1(9) . . ?
O12 W1 O34 163.0(9) . . ?
O15 W1 O3 74.1(7) . . ?
O15 W1 O4 162.9(9) . . ?
O15 W1 O34 89.0(8) . . ?
O34 W1 O3 72.3(7) . . ?
O34 W1 O4 86.5(8) . . ?
O22 W2 O2 86.8(7) . . ?
O22 W2 O38 85.3(8) . . ?
O24 W2 O2 72.7(7) . . ?
O24 W2 O22 159.5(8) . . ?
O24 W2 O38 88.5(8) . . ?
O36 W2 O2 162.3(10) . . ?
O36 W2 O22 103.7(12) . . ?
O36 W2 O24 96.3(12) . . ?
O36 W2 O37 107.2(10) . . ?
O36 W2 O38 95.9(11) . . ?
O37 W2 O2 87.5(7) . . ?
O37 W2 O22 85.6(7) . . ?
O37 W2 O24 92.7(8) . . ?
O37 W2 O38 156.6(9) . . ?
O38 W2 O2 70.5(8) . . ?
O9 W3 O2 88.0(7) . . ?
O9 W3 O38 88.0(8) . . ?
O9 W3 O39 88.7(8) . . ?
O21 W3 O2 70.3(8) . . ?
O21 W3 O9 157.6(9) . . ?
O21 W3 O38 90.6(8) . . ?
O21 W3 O39 84.2(9) . . ?
O38 W3 O2 71.6(8) . . ?
O38 W3 O39 157.9(9) . . ?
O39 W3 O2 86.5(7) . . ?
O40 W3 O2 161.8(13) . . ?
O40 W3 O9 106.9(13) . . ?
O40 W3 O21 95.4(13) . . ?
O40 W3 O38 98.1(12) . . ?
O40 W3 O39 103.7(11) . . ?
O8 W4 O1 90.5(7) . . ?
O8 W4 O29 164.0(8) . . ?
O8 W4 O35 90.1(8) . . ?
O12 W4 O1 91.1(9) . . ?
O12 W4 O8 86.5(8) . . ?
O12 W4 O29 89.6(8) . . ?
O12 W4 O35 163.4(10) . . ?
O29 W4 O1 74.0(8) . . ?
O29 W4 O35 89.2(8) . . ?
O30 W4 O1 163.7(11) . . ?
O30 W4 O8 99.8(11) . . ?
O30 W4 O12 102.0(12) . . ?
O30 W4 O29 96.2(12) . . ?
O30 W4 O35 94.6(11) . . ?
O35 W4 O1 72.6(8) . . ?
O13 W5 O3 89.3(7) . . ?
O13 W5 O34 88.7(8) . . ?
O28 W5 O3 72.5(7) . . ?
O28 W5 O13 161.5(9) . . ?
O28 W5 O34 88.3(8) . . ?
O34 W5 O3 70.1(7) . . ?
O37 W5 O3 89.7(7) . . ?
O37 W5 O13 87.7(7) . . ?
O37 W5 O28 88.7(8) . . ?
O37 W5 O34 159.6(8) . . ?
O41 W5 O3 158.7(11) . . ?
O41 W5 O13 105.3(11) . . ?
O41 W5 O28 93.2(12) . . ?
O41 W5 O34 94.4(11) . . ?
O41 W5 O37 106.0(11) . . ?
O4 W6 O6 93.8(8) . . ?
O4 W6 O8 88.0(8) . . ?
O4 W6 O18 93.3(8) . . ?
O4 W6 O25 167.7(9) . . ?
O8 W6 O6 91.3(7) . . ?
O8 W6 O18 166.4(7) . . ?
O8 W6 O25 88.7(8) . . ?
O18 W6 O6 75.1(6) . . ?
O18 W6 O25 87.2(8) . . ?
O23 W6 O4 100.5(9) . . ?
O23 W6 O6 161.9(8) . . ?
O23 W6 O8 100.0(8) . . ?
O23 W6 O18 93.1(8) . . ?
O23 W6 O25 91.7(8) . . ?
O25 W6 O6 74.4(7) . . ?
O10 W7 O2 90.7(7) . . ?
O10 W7 O20 88.1(7) . . ?
O10 W7 O21 89.4(9) . . ?
O10 W7 O24 161.3(8) . . ?
O16 W7 O2 156.0(9) . . ?
O16 W7 O10 108.3(9) . . ?
O16 W7 O20 106.7(9) . . ?
O16 W7 O21 95.6(10) . . ?
O16 W7 O24 90.4(10) . . ?
O20 W7 O2 88.0(7) . . ?
O20 W7 O21 157.2(9) . . ?
O20 W7 O24 88.0(7) . . ?
O21 W7 O2 69.4(8) . . ?
O21 W7 O24 87.1(8) . . ?
O24 W7 O2 70.9(7) . . ?
O7 W8 O1 88.9(7) . . ?
O7 W8 O10 86.6(8) . . ?
O7 W8 O27 158.9(8) . . ?
O7 W8 O29 91.5(8) . . ?
O10 W8 O1 87.9(7) . . ?
O10 W8 O27 86.0(8) . . ?
O10 W8 O29 159.1(8) . . ?
O27 W8 O1 71.1(7) . . ?
O29 W8 O1 71.3(7) . . ?
O29 W8 O27 88.4(9) . . ?
O42 W8 O1 158.8(11) . . ?
O42 W8 O7 109.3(11) . . ?
O42 W8 O10 103.4(10) . . ?
O42 W8 O27 91.6(12) . . ?
O42 W8 O29 96.8(11) . . ?
O7 W9 O3 87.0(7) . . ?
O7 W9 O15 86.9(8) . . ?
O7 W9 O28 157.5(8) . . ?
O15 W9 O3 68.9(7) . . ?
O20 W9 O3 90.4(7) . . ?
O20 W9 O7 86.8(7) . . ?
O20 W9 O15 158.6(8) . . ?
O20 W9 O28 90.7(8) . . ?
O28 W9 O3 70.7(7) . . ?
O28 W9 O15 87.3(7) . . ?
O32 W9 O3 162.0(9) . . ?
O32 W9 O7 105.1(10) . . ?
O32 W9 O15 98.0(10) . . ?
O32 W9 O20 103.4(9) . . ?
O32 W9 O28 97.3(11) . . ?
O5 W10 O6 89.1(7) . . ?
O5 W10 O25 88.4(9) . . ?
O5 W10 O26 161.7(8) . . ?
O9 W10 O5 92.1(9) . . ?
O9 W10 O6 89.4(7) . . ?
O9 W10 O25 162.6(7) . . ?
O9 W10 O26 87.5(8) . . ?
O19 W10 O5 104.5(10) . . ?
O19 W10 O6 160.1(8) . . ?
O19 W10 O9 104.3(9) . . ?
O19 W10 O25 92.4(8) . . ?
O19 W10 O26 93.3(10) . . ?
O25 W10 O6 73.2(6) . . ?
O26 W10 O6 72.6(7) . . ?
O26 W10 O25 86.5(8) . . ?
O13 W11 O6 87.9(7) . . ?
O13 W11 O18 86.1(7) . . ?
O13 W11 O26 160.4(8) . . ?
O14 W11 O6 159.1(9) . . ?
O14 W11 O13 103.0(10) . . ?
O14 W11 O18 92.9(9) . . ?
O14 W11 O22 105.8(10) . . ?
O14 W11 O26 94.7(10) . . ?
O18 W11 O6 69.9(6) . . ?
O22 W11 O6 91.9(8) . . ?
O22 W11 O13 89.4(7) . . ?
O22 W11 O18 161.3(8) . . ?
O22 W11 O26 93.8(7) . . ?
O26 W11 O6 72.7(7) . . ?
O26 W11 O18 84.7(7) . . ?
O5 W12 O1 87.8(7) . . ?
O5 W12 O35 82.9(8) . . ?
O17 W12 O1 157.3(10) . . ?
O17 W12 O5 107.1(11) . . ?
O17 W12 O27 90.1(11) . . ?
O17 W12 O35 93.7(9) . . ?
O17 W12 O39 105.3(9) . . ?
O27 W12 O1 73.5(7) . . ?
O27 W12 O5 161.1(8) . . ?
O27 W12 O35 88.3(8) . . ?
O35 W12 O1 70.7(8) . . ?
O39 W12 O1 90.8(7) . . ?
O39 W12 O5 92.4(8) . . ?
O39 W12 O27 90.5(9) . . ?
O39 W12 O35 161.0(8) . . ?
O1 Zn1 O3 109.3(8) . . ?
O1 Zn1 O6 106.8(8) . . ?
O2 Zn1 O1 111.8(7) . . ?
O2 Zn1 O3 112.8(7) . . ?
O2 Zn1 O6 109.9(8) . . ?
O3 Zn1 O6 106.0(7) . . ?
O23 Cu0E O16 177.7(9) . 1_455 ?
N5 Cu0E O16 89.0(9) . 1_455 ?
N5 Cu0E O23 89.5(8) . . ?
N5 Cu0E O31 89.7(10) . . ?
N5 Cu0E O33 89.7(9) . . ?
N5 Cu0E N7 178.1(12) . . ?
O31 Cu0E O16 90.4(8) . 1_455 ?
O31 Cu0E O23 87.8(8) . . ?
O31 Cu0E O33 179.1(11) . . ?
O33 Cu0E O16 88.9(8) . 1_455 ?
O33 Cu0E O23 92.9(8) . . ?
N7 Cu0E O16 89.6(8) . 1_455 ?
N7 Cu0E O23 91.8(8) . . ?
N7 Cu0E O31 89.0(9) . . ?
N7 Cu0E O33 91.6(9) . . ?
W4 O1 W8 98.8(7) . . ?
W4 O1 W12 101.6(7) . . ?
W12 O1 W8 99.4(6) . . ?
Zn1 O1 W4 119.9(8) . . ?
Zn1 O1 W8 116.4(8) . . ?
Zn1 O1 W12 117.3(9) . . ?
W2 O2 W3 99.1(7) . . ?
W7 O2 W2 99.3(6) . . ?
W7 O2 W3 99.0(6) . . ?
Zn1 O2 W2 119.6(8) . . ?
Zn1 O2 W3 119.4(8) . . ?
Zn1 O2 W7 116.4(8) . . ?
W1 O3 W5 102.4(6) . . ?
W1 O3 W9 99.4(6) . . ?
W5 O3 W9 97.7(6) . . ?
Zn1 O3 W1 121.6(7) . . ?
Zn1 O3 W5 117.1(8) . . ?
Zn1 O3 W9 114.8(7) . . ?
W6 O4 W1 146.8(11) . . ?
W10 O5 W12 144.1(11) . . ?
W6 O6 W10 101.5(7) . . ?
W6 O6 W11 102.2(6) . . ?
W11 O6 W10 98.6(6) . . ?
Zn1 O6 W6 119.3(8) . . ?
Zn1 O6 W10 116.2(7) . . ?
Zn1 O6 W11 115.9(8) . . ?
W8 O7 W9 151.8(11) . . ?
W6 O8 W4 148.0(9) . . ?
W10 O9 W3 148.4(11) . . ?
W7 O10 W8 149.7(9) . . ?
W1 O12 W4 150.1(13) . . ?
W11 O13 W5 146.4(9) . . ?
C14 N2 C20 120.0 . . ?
N2 C14 N1 120.0 . . ?
N2 C14 C8 116.2(15) . . ?
N1 C14 C8 123.8(15) . . ?
C6 N1 C14 120.0 . . ?
N6 C6 N1 120.0 . . ?
C2 C6 N1 121.3(13) . . ?
C2 C6 N6 118.7(13) . . ?
C6 N6 C20 120.0 . . ?
N2 C20 C23 118.1(15) . . ?
N6 C20 N2 120.0 . . ?
N6 C20 C23 121.8(15) . . ?
W1 O15 W9 117.3(10) . . ?
W7 O16 Cu0E 140.1(13) . 1_655 ?
W6 O18 W11 112.3(7) . . ?
W9 O20 W7 150.9(9) . . ?
W3 O21 W7 121.2(12) . . ?
W11 O22 W2 150.8(10) . . ?
W6 O23 Cu0E 147.8(11) . . ?
W2 O24 W7 116.7(10) . . ?
W10 O25 W6 110.5(8) . . ?
W11 O26 W10 114.9(9) . . ?
W12 O27 W8 115.6(10) . . ?
C21 N5 Cu0E 127(2) . . ?
C21 N5 C30 114(2) . . ?
C30 N5 Cu0E 118.8(17) . . ?
W5 O28 W9 118.6(10) . . ?
C3 C1 C34 119(2) . . ?
C32 C1 C3 122(3) . . ?
C32 C1 C34 119(3) . . ?
W4 O29 W8 115.6(10) . . ?
Cu0E O31 H31A 112.2 . . ?
Cu0E O31 H31B 111.9 . . ?
H31A O31 H31B 101.8 . . ?
Cu0E O33 H33A 126.8 . . ?
Cu0E O33 H33B 127.0 . . ?
H33A O33 H33B 104.5 . . ?
W1 O34 W5 115.2(9) . . ?
W4 O35 W12 114.9(10) . . ?
W5 O37 W2 154.1(11) . . ?
C11 N7 Cu0E 117.1(16) . . ?
C11 N7 C24 121(2) . . ?
C24 N7 Cu0E 121.6(18) . . ?
W3 O38 W2 118.7(13) . . ?
C6 C2 C9 118(2) . . ?
C22 C2 C6 124(2) . . ?
C22 C2 C9 118(2) . . ?
C7 N8 H8 119.6 . . ?
C7 N8 C35 121(3) . . ?
C35 N8 H8 119.6 . . ?
C12 C5 H5 119.5 . . ?
C35 C5 H5 119.5 . . ?
C35 C5 C12 121(3) . . ?
N8 C7 H7 118.9 . . ?
N8 C7 C33 122(4) . . ?
C33 C7 H7 118.9 . . ?
C10 C8 C14 119(2) . . ?
C10 C8 C31 124(3) . . ?
C31 C8 C14 117(2) . . ?
W12 O39 W3 149.7(10) . . ?
C2 C9 H9 120.1 . . ?
C11 C9 C2 120(2) . . ?
C11 C9 H9 120.1 . . ?
C8 C10 H10 122.5 . . ?
C8 C10 C29 115(3) . . ?
C29 C10 H10 122.5 . . ?
N7 C11 C9 121(2) . . ?
N7 C11 H11 119.4 . . ?
C9 C11 H11 119.4 . . ?
C5 C12 C4 127(3) . . ?
C5 C12 C33 114(3) . . ?
C4 C12 C33 119(2) . . ?
C23 C13 H13 119.4 . . ?
C25 C13 H13 119.4 . . ?
C25 C13 C23 121(3) . . ?
C25 N10 H10A 118.4 . . ?
C28 N10 H10A 118.4 . . ?
C28 N10 C25 123(3) . . ?
N11 C15 H15 119.1 . . ?
N11 C15 C34 122(3) . . ?
C34 C15 H15 119.1 . . ?
N4 C16 N3 120.0 . . ?
N4 C16 C18 117.6(15) . . ?
N3 C16 C18 122.4(15) . . ?
C3 N4 C16 120.0 . . ?
C1 C3 N4 116.4(16) . . ?
C1 C3 N9 123.5(16) . . ?
N4 C3 N9 120.0 . . ?
C4 N9 C3 120.0 . . ?
C12 C4 N9 121.6(16) . . ?
C12 C4 N3 118.3(16) . . ?
N9 C4 N3 120.0 . . ?
C4 N3 C16 120.0 . . ?
C18 C17 H17 121.4 . . ?
C21 C17 H17 121.4 . . ?
C21 C17 C18 117(2) . . ?
C15 N11 H11A 119.6 . . ?
C36 N11 C15 121(3) . . ?
C36 N11 H11A 119.6 . . ?
C17 C18 C16 121(2) . . ?
C26 C18 C16 120(3) . . ?
C26 C18 C17 119(3) . . ?
N12 C19 H19 121.3 . . ?
N12 C19 C31 117(3) . . ?
C31 C19 H19 121.3 . . ?
C19 N12 H12 117.6 . . ?
C19 N12 C29 125(3) . . ?
C29 N12 H12 117.6 . . ?
N5 C21 C17 126(3) . . ?
N5 C21 H21 117.1 . . ?
C17 C21 H21 117.1 . . ?
C2 C22 H22 119.4 . . ?
C2 C22 C24 121(2) . . ?
C24 C22 H22 119.4 . . ?
C13 C23 C20 119(3) . . ?
C27 C23 C20 123(3) . . ?
C27 C23 C13 118(3) . . ?
N7 C24 C22 119(2) . . ?
N7 C24 H24 120.3 . . ?
C22 C24 H24 120.3 . . ?
C13 C25 N10 116(3) . . ?
C13 C25 H25 121.9 . . ?
N10 C25 H25 121.9 . . ?
C18 C26 H26 118.8 . . ?
C30 C26 C18 122(3) . . ?
C30 C26 H26 118.8 . . ?
C23 C27 H27 119.3 . . ?
C23 C27 C28 121(4) . . ?
C28 C27 H27 119.3 . . ?
N10 C28 C27 118(3) . . ?
N10 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C10 C29 H29 120.5 . . ?
N12 C29 C10 119(3) . . ?
N12 C29 H29 120.5 . . ?
N5 C30 H30 119.2 . . ?
C26 C30 N5 122(2) . . ?
C26 C30 H30 119.2 . . ?
C8 C31 C19 119(3) . . ?
C8 C31 H31 120.7 . . ?
C19 C31 H31 120.7 . . ?
C1 C32 H32 122.0 . . ?
C1 C32 C36 116(3) . . ?
C36 C32 H32 122.0 . . ?
C7 C33 C12 122(3) . . ?
C7 C33 H33 119.1 . . ?
C12 C33 H33 119.1 . . ?
C1 C34 H34 121.5 . . ?
C15 C34 C1 117(3) . . ?
C15 C34 H34 121.5 . . ?
N8 C35 H35 120.9 . . ?
C5 C35 N8 118(3) . . ?
C5 C35 H35 120.9 . . ?
N11 C36 C32 124(3) . . ?
N11 C36 H36 118.1 . . ?
C32 C36 H36 118.1 . . ?

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
Cu0E N5 C21 C17 -170(3) . . . . ?
Cu0E N5 C30 C26 172(2) . . . . ?
Cu0E N7 C11 C9 -170(2) . . . . ?
Cu0E N7 C24 C22 171(2) . . . . ?
O1 W4 O8 W6 -57(2) . . . . ?
O1 W4 O12 W1 53(3) . . . . ?
O1 W8 O7 W9 -65(2) . . . . ?
O1 W12 O39 W3 -67(2) . . . . ?
O1 Zn1 O2 W2 -179.3(8) . . . . ?
O1 Zn1 O2 W3 58.7(11) . . . . ?
O1 Zn1 O2 W7 -60.0(11) . . . . ?
O1 Zn1 O3 W1 -53.0(10) . . . . ?
O1 Zn1 O3 W5 -179.7(7) . . . . ?
O1 Zn1 O3 W9 66.6(9) . . . . ?
O2 W2 O37 W5 -64(3) . . . . ?
O2 W3 O21 W7 2.7(11) . . . . ?
O2 W7 O10 W8 -63(2) . . . . ?
O2 W7 O16 Cu0E 23(3) . . . 1_655 ?
O2 Zn1 O1 W4 -178.6(9) . . . . ?
O2 Zn1 O1 W8 62.7(11) . . . . ?
O2 Zn1 O1 W12 -54.7(11) . . . . ?
O2 Zn1 O3 W1 -178.0(8) . . . . ?
O2 Zn1 O3 W5 55.3(10) . . . . ?
O2 Zn1 O3 W9 -58.4(10) . . . . ?
O3 W1 O12 W4 -51(3) . . . . ?
O3 W1 O15 W9 -5.3(9) . . . . ?
O3 W5 O37 W2 65(3) . . . . ?
O3 W9 O20 W7 -64(2) . . . . ?
O3 Zn1 O1 W4 55.9(11) . . . . ?
O3 Zn1 O1 W8 -62.9(10) . . . . ?
O3 Zn1 O1 W12 179.7(7) . . . . ?
O3 Zn1 O2 W2 -55.6(11) . . . . ?
O3 Zn1 O2 W3 -177.7(7) . . . . ?
O3 Zn1 O2 W7 63.6(10) . . . . ?
O4 W1 O12 W4 38(3) . . . . ?
O4 W1 O15 W9 -3(3) . . . . ?
O4 W6 O8 W4 -35(2) . . . . ?
O4 W6 O23 Cu0E -86(2) . . . . ?
O5 W10 O9 W3 -20(2) . . . . ?
O5 W12 O39 W3 21(2) . . . . ?
O6 W6 O4 W1 -55(2) . . . . ?
O6 W6 O8 W4 59(2) . . . . ?
O6 W6 O23 Cu0E 132(2) . . . . ?
O6 W10 O5 W12 -70.3(19) . . . . ?
O6 W10 O9 W3 69(2) . . . . ?
O6 W11 O22 W2 -63(2) . . . . ?
O6 Zn1 O1 W4 -58.4(11) . . . . ?
O6 Zn1 O1 W8 -177.1(8) . . . . ?
O6 Zn1 O1 W12 65.5(10) . . . . ?
O6 Zn1 O2 W2 62.4(11) . . . . ?
O6 Zn1 O2 W3 -59.6(10) . . . . ?
O6 Zn1 O2 W7 -178.3(7) . . . . ?
O6 Zn1 O3 W1 61.7(10) . . . . ?
O6 Zn1 O3 W5 -65.0(9) . . . . ?
O6 Zn1 O3 W9 -178.6(8) . . . . ?
O7 W9 O20 W7 23(2) . . . . ?
O8 W4 O12 W1 -37(3) . . . . ?
O8 W6 O4 W1 36(2) . . . . ?
O8 W6 O23 Cu0E 4(2) . . . . ?
O9 W3 O21 W7 -13(3) . . . . ?
O9 W10 O5 W12 19.0(19) . . . . ?
O10 W7 O16 Cu0E 164.1(15) . . . 1_655 ?
O10 W8 O7 W9 23(2) . . . . ?
O11 W1 O12 W4 141(3) . . . . ?
O11 W1 O15 W9 -169.4(12) . . . . ?
O12 W1 O15 W9 86.1(11) . . . . ?
O12 W4 O8 W6 34(2) . . . . ?
O13 W5 O37 W2 -24(3) . . . . ?
O13 W11 O22 W2 25(2) . . . . ?
O14 W11 O22 W2 128(2) . . . . ?
N2 C14 N1 C6 0.0 . . . . ?
N2 C14 C8 C10 0(3) . . . . ?
N2 C14 C8 C31 178(2) . . . . ?
N2 C20 C23 C13 180(2) . . . . ?
N2 C20 C23 C27 -6(4) . . . . ?
C14 N2 C20 N6 0.0 . . . . ?
C14 N2 C20 C23 -178(2) . . . . ?
C14 N1 C6 N6 0.0 . . . . ?
C14 N1 C6 C2 -180(2) . . . . ?
C14 C8 C10 C29 -175(3) . . . . ?
C14 C8 C31 C19 177(3) . . . . ?
N1 C14 C8 C10 178(2) . . . . ?
N1 C14 C8 C31 -4(4) . . . . ?
N1 C6 N6 C20 0.0 . . . . ?
N1 C6 C2 C9 168.8(17) . . . . ?
N1 C6 C2 C22 -12(3) . . . . ?
C6 N6 C20 N2 0.0 . . . . ?
C6 N6 C20 C23 178(2) . . . . ?
C6 C2 C9 C11 178(2) . . . . ?
C6 C2 C22 C24 -176(2) . . . . ?
N6 C6 C2 C9 -11(3) . . . . ?
N6 C6 C2 C22 168(2) . . . . ?
N6 C20 C23 C13 1(4) . . . . ?
N6 C20 C23 C27 176(3) . . . . ?
C20 N2 C14 N1 0.0 . . . . ?
C20 N2 C14 C8 178(2) . . . . ?
C20 C23 C27 C28 -179(3) . . . . ?
O15 W1 O12 W4 -125(3) . . . . ?
O15 W9 O20 W7 -50(3) . . . . ?
O16 W7 O10 W8 132(2) . . . . ?
O17 W12 O39 W3 129(2) . . . . ?
O18 W6 O4 W1 -130(2) . . . . ?
O18 W6 O8 W4 61(4) . . . . ?
O18 W6 O23 Cu0E -179.5(19) . . . . ?
O18 W11 O22 W2 -51(4) . . . . ?
O19 W10 O5 W12 124.4(18) . . . . ?
O19 W10 O9 W3 -126(2) . . . . ?
O20 W7 O10 W8 25(2) . . . . ?
O20 W7 O16 Cu0E -102.3(17) . . . 1_655 ?
O21 W7 O10 W8 -132(2) . . . . ?
O21 W7 O16 Cu0E 72.9(18) . . . 1_655 ?
O22 W2 O37 W5 23(3) . . . . ?
O23 W6 O4 W1 136(2) . . . . ?
O23 W6 O8 W4 -135(2) . . . . ?
O24 W2 O37 W5 -137(3) . . . . ?
O24 W7 O10 W8 -53(4) . . . . ?
O24 W7 O16 Cu0E -14.3(17) . . . 1_655 ?
O25 W6 O4 W1 -38(6) . . . . ?
O25 W6 O8 W4 133(2) . . . . ?
O25 W6 O23 Cu0E 93(2) . . . . ?
O25 W10 O5 W12 -143.6(19) . . . . ?
O25 W10 O9 W3 71(4) . . . . ?
O26 W10 O5 W12 -70(3) . . . . ?
O26 W10 O9 W3 141(2) . . . . ?
O26 W11 O22 W2 -136(2) . . . . ?
O27 W8 O7 W9 -47(4) . . . . ?
O27 W12 O39 W3 -141(2) . . . . ?
O28 W5 O37 W2 138(3) . . . . ?
O28 W9 O20 W7 -135(2) . . . . ?
C1 C3 N9 C4 -177(2) . . . . ?
C1 C32 C36 N11 -12(5) . . . . ?
O29 W4 O8 W6 -42(4) . . . . ?
O29 W4 O12 W1 127(3) . . . . ?
O29 W8 O7 W9 -137(2) . . . . ?
O30 W4 O8 W6 136(2) . . . . ?
O30 W4 O12 W1 -137(3) . . . . ?
O32 W9 O20 W7 128(2) . . . . ?
O34 W1 O12 W4 -25(5) . . . . ?
O34 W1 O15 W9 -77.1(11) . . . . ?
O34 W5 O37 W2 56(4) . . . . ?
O35 W4 O8 W6 -130(2) . . . . ?
O35 W4 O12 W1 41(5) . . . . ?
O35 W12 O39 W3 -54(4) . . . . ?
O36 W2 O37 W5 126(3) . . . . ?
O38 W2 O37 W5 -44(4) . . . . ?
O38 W3 O21 W7 72.9(14) . . . . ?
C2 C6 N6 C20 180(2) . . . . ?
C2 C9 C11 N7 -2(4) . . . . ?
C2 C22 C24 N7 -2(4) . . . . ?
N8 C7 C33 C12 -16(5) . . . . ?
C5 C12 C4 N9 177(2) . . . . ?
C5 C12 C4 N3 1(4) . . . . ?
C5 C12 C33 C7 8(4) . . . . ?
C7 N8 C35 C5 -10(5) . . . . ?
C8 C14 N1 C6 -178(2) . . . . ?
C8 C10 C29 N12 -9(4) . . . . ?
O39 W3 O21 W7 -85.6(13) . . . . ?
C9 C2 C22 C24 3(4) . . . . ?
C10 C8 C31 C19 -5(5) . . . . ?
C11 N7 C24 C22 -1(4) . . . . ?
O40 W3 O21 W7 171.1(15) . . . . ?
C12 C5 C35 N8 2(5) . . . . ?
C12 C4 N3 C16 176.9(19) . . . . ?
C13 C23 C27 C28 -4(6) . . . . ?
O41 W5 O37 W2 -129(3) . . . . ?
C15 N11 C36 C32 11(5) . . . . ?
C16 N4 C3 C1 177.3(19) . . . . ?
C16 N4 C3 N9 0.0 . . . . ?
C16 C18 C26 C30 -172(3) . . . . ?
N4 C16 N3 C4 0.0 . . . . ?
N4 C16 C18 C17 -166(2) . . . . ?
N4 C16 C18 C26 9(3) . . . . ?
N4 C3 N9 C4 0.0 . . . . ?
C3 C1 C32 C36 -172(3) . . . . ?
C3 C1 C34 C15 176(3) . . . . ?
C3 N9 C4 C12 -177(2) . . . . ?
C3 N9 C4 N3 0.0 . . . . ?
N9 C4 N3 C16 0.0 . . . . ?
C4 C12 C33 C7 -174(3) . . . . ?
N3 C16 N4 C3 0.0 . . . . ?
N3 C16 C18 C17 17(3) . . . . ?
N3 C16 C18 C26 -168(2) . . . . ?
C17 C18 C26 C30 3(5) . . . . ?
N11 C15 C34 C1 4(4) . . . . ?
C18 C16 N4 C3 -177.0(18) . . . . ?
C18 C16 N3 C4 176.8(19) . . . . ?
C18 C17 C21 N5 -2(5) . . . . ?
C18 C26 C30 N5 -1(5) . . . . ?
C19 N12 C29 C10 11(5) . . . . ?
N12 C19 C31 C8 5(5) . . . . ?
C21 N5 C30 C26 -2(4) . . . . ?
C21 C17 C18 C16 173(3) . . . . ?
C21 C17 C18 C26 -2(4) . . . . ?
C22 C2 C9 C11 -1(4) . . . . ?
C23 C13 C25 N10 -12(6) . . . . ?
C23 C27 C28 N10 5(6) . . . . ?
C24 N7 C11 C9 3(4) . . . . ?
C25 C13 C23 C20 -177(3) . . . . ?
C25 C13 C23 C27 8(6) . . . . ?
C25 N10 C28 C27 -9(6) . . . . ?
C28 N10 C25 C13 13(6) . . . . ?
C30 N5 C21 C17 3(5) . . . . ?
C31 C8 C10 C29 6(5) . . . . ?
C31 C19 N12 C29 -9(6) . . . . ?
C32 C1 C3 N4 8(3) . . . . ?
C32 C1 C3 N9 -175(2) . . . . ?
C32 C1 C34 C15 -5(4) . . . . ?
C33 C12 C4 N9 0(3) . . . . ?
C33 C12 C4 N3 -177(2) . . . . ?
C34 C1 C3 N4 -173(2) . . . . ?
C34 C1 C3 N9 5(3) . . . . ?
C34 C1 C32 C36 8(4) . . . . ?
C34 C15 N11 C36 -7(5) . . . . ?
C35 N8 C7 C33 17(6) . . . . ?
C35 C5 C12 C4 -179(3) . . . . ?
C35 C5 C12 C33 -2(4) . . . . ?
O42 W8 O7 W9 126(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.162 0.757 0.499 277 92 ' '
2 0.338 0.243 0.999 278 92 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(2)
2 0.47(2)

