# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_l
_database_code_depnum_ccdc_archive 'CCDC 2133536'
loop_
_audit_author_name
_audit_author_address
'Yamin Li'
;Henan University
China
;
_audit_update_record             
;
2022-01-09 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2022-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(O19 W6), 0.25(C120 H96 Cu4 N48)'
_chemical_formula_sum            'C30 H24 Cu N12 O19 W6'
_chemical_formula_weight         2023.21
_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'
Cu Cu -1.9646 0.5888 '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'
W W -5.4734 5.5774 '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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+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'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   16.5276(4)
_cell_length_b                   16.5276(4)
_cell_length_c                   16.5276(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4514.7(3)
_cell_formula_units_Z            4.00008
_cell_measurement_reflns_used    1912
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.9350
_cell_measurement_theta_min      6.4850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    28.692
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.977
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3652
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5077
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.617
_diffrn_reflns_theta_min         5.353
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  60.00   1.00    1.50    --  106.49 -57.00  90.00   26
  2  ω     34.00  60.00   1.00    1.50    --  106.49 -57.00  30.00   26
  3  ω     36.00  64.00   1.00    1.50    --  106.49 -57.00 -30.00   28
  4  ω   -116.00 -73.00   1.00    0.20    --  -48.45-125.00 120.00   43
  5  ω    -88.00 -39.00   1.00    1.50    --  -86.25 139.00-169.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0251535000
_diffrn_orient_matrix_UB_12      -0.0658744000
_diffrn_orient_matrix_UB_13      -0.0609714000
_diffrn_orient_matrix_UB_21      -0.0880313000
_diffrn_orient_matrix_UB_22      -0.0301761000
_diffrn_orient_matrix_UB_23      -0.0038227000
_diffrn_orient_matrix_UB_31      -0.0170672000
_diffrn_orient_matrix_UB_32      0.0588363000
_diffrn_orient_matrix_UB_33      -0.0703412000
_diffrn_oxdiff_digest_frames     
;
01bbc05a30cc435932f33439618e3d28ed00172adcc
;
_diffrn_oxdiff_digest_hkl        
;
019a218c0e62c51a5e8e5056a441b8813b0cb9
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1208
_reflns_number_total             1485
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1485
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0864P)²+403.4787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.1981
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.005
4. Others
 Fixed Sof: W1'(0.5) W1(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_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 0.4250(3) 0.8808(4) 0.4677(3) 0.0604(14) Uani 0.5 1 d . U . . 1
Cu1 Cu 0.500000 0.500000 0.500000 0.0461(18) Uani 1 6 d S TU P . .
O2 O 0.3526(13) 0.9369(14) 0.5208(13) 0.080(5) Uani 1 1 d . U . . .
N1 N 0.3983(16) 0.5393(17) 0.4309(16) 0.078(5) Uani 1 1 d . U . . .
O1 O 0.500000 1.000000 0.500000 0.074(6) Uani 1 6 d S TU P . .
O4 O 0.5406(14) 0.8739(14) 0.4130(15) 0.084(5) Uani 1 1 d . U . . .
O3 O 0.3850(14) 0.7972(15) 0.4288(14) 0.087(4) Uani 1 1 d . U . . .
N2 N 0.3351(14) 0.5948(18) 0.3276(16) 0.077(5) Uani 1 1 d . U . . .
C5 C 0.3208(16) 0.646(2) 0.2591(18) 0.069(5) Uani 1 1 d . U . . .
C6 C 0.3730(17) 0.711(2) 0.2440(19) 0.071(6) Uani 1 1 d . U . . .
H6 H 0.418800 0.721405 0.277181 0.086 Uiso 1 1 calc R . . . .
C4 C 0.4034(19) 0.592(2) 0.3696(19) 0.074(5) Uani 1 1 d . U . . .
H4 H 0.449868 0.624095 0.357849 0.089 Uiso 1 1 calc R . . . .
C1 C 0.3264(19) 0.509(3) 0.428(2) 0.090(6) Uani 1 1 d . U . . .
H1 H 0.305960 0.466362 0.460676 0.108 Uiso 1 1 calc R . . . .
C2 C 0.286(2) 0.549(2) 0.369(2) 0.094(6) Uani 1 1 d . U . . .
H2 H 0.229184 0.543567 0.358748 0.113 Uiso 1 1 calc R . . . .
W1 W 0.4426(4) 0.8845(4) 0.4491(4) 0.082(2) Uani 0.5 1 d . U . . 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
W1' W1' 3.155(11) 11_466 ?
W1' W1' 3.155(11) 8_656 ?
W1' O2 1.87(2) 8_656 ?
W1' O2 1.75(2) . ?
W1' O1 2.389(7) . ?
W1' O4 2.12(2) . ?
W1' O4 2.03(2) 20_575 ?
W1' O3 1.66(2) . ?
Cu1 N1 2.13(3) . ?
Cu1 N1 2.13(3) 5 ?
Cu1 N1 2.13(3) 17_666 ?
Cu1 N1 2.13(3) 13_666 ?
Cu1 N1 2.13(3) 9 ?
Cu1 N1 2.13(3) 21_666 ?
O2 W1 2.05(2) 11_466 ?
O2 W1 2.09(2) . ?
N1 C4 1.34(4) . ?
N1 C1 1.29(4) . ?
O1 W1 2.291(7) 11_466 ?
O1 W1 2.291(7) 13_676 ?
O1 W1 2.291(7) 20_575 ?
O1 W1 2.291(7) . ?
O1 W1 2.291(7) 8_656 ?
O1 W1 2.291(7) 23_765 ?
O4 W1 1.74(2) . ?
O4 W1 1.82(2) 23_765 ?
O3 W1 1.76(2) . ?
N2 C5 1.43(4) . ?
N2 C4 1.32(4) . ?
N2 C2 1.31(4) . ?
C5 C6 1.41(4) . ?
C5 C6 1.37(4) 7_564 ?
C1 C2 1.35(4) . ?
W1 W1 3.052(12) 20_575 ?
W1 W1 3.052(12) 23_765 ?

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
W1' W1' W1' 59.999(1) 11_466 8_656 ?
O2 W1' W1' 28.4(7) 8_656 8_656 ?
O2 W1' W1' 30.5(8) . 11_466 ?
O2 W1' W1' 80.5(6) 8_656 11_466 ?
O2 W1' W1' 82.2(7) . 8_656 ?
O2 W1' O2 92.1(13) . 8_656 ?
O2 W1' O1 76.6(7) 8_656 . ?
O2 W1' O1 78.8(8) . . ?
O2 W1' O4 148.0(10) 8_656 20_575 ?
O2 W1' O4 149.3(11) . . ?
O2 W1' O4 88.7(11) . 20_575 ?
O2 W1' O4 85.1(10) 8_656 . ?
O1 W1' W1' 48.67(9) . 8_656 ?
O1 W1' W1' 48.67(9) . 11_466 ?
O4 W1' W1' 81.0(6) . 8_656 ?
O4 W1' W1' 120.8(7) 20_575 8_656 ?
O4 W1' W1' 119.5(6) . 11_466 ?
O4 W1' W1' 84.2(7) 20_575 11_466 ?
O4 W1' O1 70.8(6) . . ?
O4 W1' O1 72.2(7) 20_575 . ?
O4 W1' O4 78.3(3) 20_575 . ?
O3 W1' W1' 141.8(8) . 11_466 ?
O3 W1' W1' 136.4(9) . 8_656 ?
O3 W1' O2 111.3(11) . . ?
O3 W1' O2 108.0(11) . 8_656 ?
O3 W1' O1 168.3(9) . . ?
O3 W1' O4 98.6(10) . . ?
O3 W1' O4 101.4(11) . 20_575 ?
N1 Cu1 N1 88.9(11) 9 5 ?
N1 Cu1 N1 88.9(11) 9 . ?
N1 Cu1 N1 88.9(11) 21_666 17_666 ?
N1 Cu1 N1 91.1(11) 17_666 . ?
N1 Cu1 N1 88.9(11) 21_666 13_666 ?
N1 Cu1 N1 91.1(11) 21_666 . ?
N1 Cu1 N1 88.9(11) 13_666 17_666 ?
N1 Cu1 N1 180.0 5 17_666 ?
N1 Cu1 N1 91.1(11) 9 13_666 ?
N1 Cu1 N1 180.0(9) 21_666 9 ?
N1 Cu1 N1 180.0 13_666 . ?
N1 Cu1 N1 88.9(11) 5 . ?
N1 Cu1 N1 91.1(11) 21_666 5 ?
N1 Cu1 N1 91.1(11) 13_666 5 ?
N1 Cu1 N1 91.1(11) 9 17_666 ?
W1' O2 W1' 121.1(13) . 11_466 ?
W1' O2 W1 11.4(3) 11_466 11_466 ?
W1' O2 W1 117.4(12) . 11_466 ?
W1 O2 W1 111.4(11) 11_466 . ?
C4 N1 Cu1 124(2) . . ?
C1 N1 Cu1 129(2) . . ?
C1 N1 C4 106(3) . . ?
W1' O1 W1' 82.67(18) 8_656 . ?
W1' O1 W1' 82.67(18) 20_575 23_765 ?
W1' O1 W1' 82.67(18) 8_656 11_466 ?
W1' O1 W1' 180.0 23_765 11_466 ?
W1' O1 W1' 97.33(18) 23_765 . ?
W1' O1 W1' 97.33(18) 8_656 23_765 ?
W1' O1 W1' 97.33(18) 13_676 8_656 ?
W1' O1 W1' 97.33(18) 13_676 11_466 ?
W1' O1 W1' 82.67(18) 13_676 20_575 ?
W1' O1 W1' 97.33(18) 20_575 11_466 ?
W1' O1 W1' 97.33(18) 20_575 . ?
W1' O1 W1' 180.0(2) 13_676 . ?
W1' O1 W1' 82.67(18) 11_466 . ?
W1' O1 W1' 82.67(18) 13_676 23_765 ?
W1' O1 W1' 180.0(2) 8_656 20_575 ?
W1 O1 W1' 92.0(2) 23_765 20_575 ?
W1 O1 W1' 87.9(3) 8_656 11_466 ?
W1 O1 W1' 87.9(3) 13_676 20_575 ?
W1 O1 W1' 88.0(2) 11_466 20_575 ?
W1 O1 W1' 10.2(2) 13_676 13_676 ?
W1 O1 W1' 92.1(3) . 20_575 ?
W1 O1 W1' 88.0(2) 13_676 11_466 ?
W1 O1 W1' 88.0(2) 8_656 13_676 ?
W1 O1 W1' 10.2(2) 11_466 11_466 ?
W1 O1 W1' 87.9(3) 23_765 13_676 ?
W1 O1 W1' 87.9(3) . 8_656 ?
W1 O1 W1' 92.1(3) 11_466 13_676 ?
W1 O1 W1' 169.8(2) 8_656 20_575 ?
W1 O1 W1' 87.9(3) 20_575 23_765 ?
W1 O1 W1' 92.1(3) 20_575 11_466 ?
W1 O1 W1' 92.1(3) 8_656 23_765 ?
W1 O1 W1' 169.8(2) 23_765 11_466 ?
W1 O1 W1' 10.2(2) 23_765 23_765 ?
W1 O1 W1' 92.0(2) . 11_466 ?
W1 O1 W1' 169.8(2) 11_466 23_765 ?
W1 O1 W1' 88.0(2) 23_765 8_656 ?
W1 O1 W1' 88.0(2) . 23_765 ?
W1 O1 W1' 92.0(2) 20_575 13_676 ?
W1 O1 W1' 169.8(2) . 13_676 ?
W1 O1 W1' 10.2(2) 20_575 20_575 ?
W1 O1 W1' 92.1(3) 13_676 8_656 ?
W1 O1 W1' 169.8(2) 20_575 8_656 ?
W1 O1 W1' 10.2(2) 8_656 8_656 ?
W1 O1 W1' 92.0(2) 13_676 23_765 ?
W1 O1 W1' 92.0(2) 11_466 8_656 ?
W1 O1 W1 83.5(2) 23_765 . ?
W1 O1 W1 83.5(2) 13_676 11_466 ?
W1 O1 W1 180.0 13_676 . ?
W1 O1 W1 96.5(2) 11_466 . ?
W1 O1 W1 96.5(2) 8_656 11_466 ?
W1 O1 W1 96.5(2) 13_676 20_575 ?
W1 O1 W1 83.5(2) 8_656 23_765 ?
W1 O1 W1 83.5(2) 13_676 8_656 ?
W1 O1 W1 83.5(2) 20_575 11_466 ?
W1 O1 W1 180.0 20_575 8_656 ?
W1 O1 W1 180.0 23_765 11_466 ?
W1 O1 W1 96.5(2) 13_676 23_765 ?
W1 O1 W1 96.5(2) 8_656 . ?
W1 O1 W1 96.5(2) 20_575 23_765 ?
W1 O1 W1 83.5(2) 20_575 . ?
W1' O4 W1' 119.6(11) 23_765 . ?
W1 O4 W1' 11.1(4) 23_765 23_765 ?
W1 O4 W1' 119.1(11) . 23_765 ?
W1 O4 W1 118.2(12) . 23_765 ?
C4 N2 C5 125(3) . . ?
C2 N2 C5 131(3) . . ?
C2 N2 C4 104(3) . . ?
C6 C5 N2 119(3) . . ?
C6 C5 N2 117(3) 7_564 . ?
C6 C5 C6 123(3) 7_564 . ?
C5 C6 C5 117(3) 10_655 . ?
N2 C4 N1 111(3) . . ?
N1 C1 C2 107(3) . . ?
N2 C2 C1 110(3) . . ?
O2 W1 O2 78.2(12) 8_656 . ?
O2 W1 O1 75.0(7) . . ?
O2 W1 O1 75.8(6) 8_656 . ?
O2 W1 W1 122.8(6) . 23_765 ?
O2 W1 W1 81.1(6) 8_656 23_765 ?
O2 W1 W1 80.5(7) . 20_575 ?
O2 W1 W1 123.5(6) 8_656 20_575 ?
O1 W1 W1 48.25(10) . 23_765 ?
O1 W1 W1 48.25(10) . 20_575 ?
O4 W1 O2 90.8(11) . 8_656 ?
O4 W1 O2 152.0(10) 20_575 8_656 ?
O4 W1 O2 154.4(10) . . ?
O4 W1 O2 85.1(11) 20_575 . ?
O4 W1 O1 79.9(8) . . ?
O4 W1 O1 78.2(7) 20_575 . ?
O4 W1 O4 94.9(4) . 20_575 ?
O4 W1 O3 110.9(11) . . ?
O4 W1 W1 86.7(9) . 20_575 ?
O4 W1 W1 30.1(7) 20_575 20_575 ?
O4 W1 W1 89.4(8) 20_575 23_765 ?
O4 W1 W1 31.7(8) . 23_765 ?
O3 W1 O2 97.1(10) . 8_656 ?
O3 W1 O2 93.6(10) . . ?
O3 W1 O1 167.5(8) . . ?
O3 W1 O4 106.4(11) . 20_575 ?
O3 W1 W1 141.8(8) . 23_765 ?
O3 W1 W1 136.1(9) . 20_575 ?
W1 W1 W1 68.1(3) 23_765 20_575 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.206
_oxdiff_exptl_absorpt_empirical_full_min 0.851

# start Validation Reply Form
_vrf_PLAT342_l                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ......    0.04333 Ang.  
RESPONSE: This is caused by the poor crystal quality.
;

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

data_l_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2133538'
loop_
_audit_author_name
_audit_author_address
'Yamin Li'
;Henan University
China
;
_audit_update_record             
;
2022-01-09 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2022-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H13 N6 Ni O23 W6, 3(O)'
_chemical_formula_sum            'C15 H26 N6 Ni O26 W6'
_chemical_formula_weight         1868.23
_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'
Ni Ni 0.3393 1.1124 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2847(4)
_cell_length_b                   13.0972(5)
_cell_length_c                   13.4988(6)
_cell_angle_alpha                113.1920(10)
_cell_angle_beta                 96.9350(10)
_cell_angle_gamma                107.0490(10)
_cell_volume                     1688.76(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8417
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.276
_cell_measurement_theta_min      2.224
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.000
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5427
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0972 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.7278.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19485
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.225
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                4926
_reflns_number_total             5960
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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    ?
_refine_diff_density_max         2.283
_refine_diff_density_min         -1.865
_refine_diff_density_rms         0.278
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         5960
_refine_ls_number_restraints     984
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.024
_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)+(0.0177P)²+50.7430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0891
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.008 and sigma
for terminal atoms of 0.004
4. Others
 Fixed Sof: W5(0.7) W5'(0.3) W6(0.33333) W6'(0.33333) W6''(0.33333) O2(0.5)
 O3(0.7) O3'(0.3) O4(0.5) O5(0.7) O5'(0.3) O6(0.5) O7(0.7) O7'(0.3) O8'(0.7)
 O8(0.3) O9'(0.7) O9(0.3) O11(0.5) O11'(0.5) O12(0.7) O12'(0.3) O13'(0.3)
 O13(0.7) O14(0.7) O14'(0.3) O15(0.7) O15'(0.3) O16(0.7) O16'(0.3) O18'(0.3)
 O18(0.7) O20(0.7) O20'(0.3) O21(0.5) O22(0.7) O22'(0.3)
5.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C1(H1), C2(H2), C3(H3), C5(H5A), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_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
Ni1 Ni 0.12276(17) -0.40228(15) -0.63308(15) 0.0280(4) Uani 1 1 d . U . . .
W1 W -0.28462(5) -1.25318(5) -1.09061(5) 0.02580(14) Uani 1 1 d . U . . .
W2 W -0.26224(5) -0.96739(5) -0.89984(5) 0.02460(14) Uani 1 1 d . U . . .
W3 W 0.02556(6) -0.72768(5) -0.80065(5) 0.02996(15) Uani 1 1 d . U . . .
W4 W 0.27425(5) -0.96803(5) -0.82094(5) 0.03410(17) Uani 1 1 d . U . . .
W5 W 0.00882(14) -0.96009(13) -0.72078(13) 0.0254(3) Uani 0.7 1 d . U P A 1
W5' W -0.0166(4) -0.9425(3) -0.7345(3) 0.0195(5) Uani 0.3 1 d . U P A 2
W6 W -0.0034(7) -1.2301(9) -0.9300(7) 0.0190(8) Uani 0.3333 1 d . U P A 1
W6' W 0.0101(6) -1.2215(6) -0.9035(4) 0.0225(7) Uani 0.3333 1 d . U P A 2
W6'' W -0.0260(5) -1.2334(7) -0.9434(7) 0.0208(7) Uani 0.3333 1 d . U P A 2
N1 N 0.2950(12) -0.0295(10) -0.4641(10) 0.034(2) Uani 1 1 d . U . . .
N2 N 0.5676(10) 0.2885(10) -0.1028(10) 0.0268(19) Uani 1 1 d . U . . .
N3 N 0.2184(11) 0.3412(10) -0.3029(9) 0.0264(18) Uani 1 1 d . U . . .
N4 N 0.2208(12) -0.2210(10) -0.5715(10) 0.037(2) Uani 1 1 d . U . . .
N5 N 0.7152(12) 0.2984(11) 0.0212(11) 0.040(2) Uani 1 1 d . U . . .
H5 H 0.758105 0.278550 0.064821 0.048 Uiso 1 1 calc R . . . .
N6 N 0.0589(11) 0.3950(10) -0.3398(10) 0.030(2) Uani 1 1 d . U . . .
C1 C 0.2396(15) -0.1364(12) -0.4727(13) 0.036(2) Uani 1 1 d . U . . .
H1 H 0.215691 -0.150674 -0.412908 0.043 Uiso 1 1 calc R . . . .
C2 C 0.2628(19) -0.1657(14) -0.6305(14) 0.060(3) Uani 1 1 d . U . . .
H2 H 0.260926 -0.204040 -0.707160 0.072 Uiso 1 1 calc R . . . .
C3 C 0.309(2) -0.0463(15) -0.5656(14) 0.060(3) Uani 1 1 d . U . . .
H3 H 0.344440 0.014030 -0.587638 0.072 Uiso 1 1 calc R . . . .
C4 C 0.3231(13) 0.0845(12) -0.3724(11) 0.027(2) Uani 1 1 d . U . . .
C5 C 0.4261(12) 0.1280(11) -0.2801(11) 0.022(2) Uani 1 1 d . U . . .
H5A H 0.473744 0.080483 -0.275170 0.027 Uiso 1 1 calc R . . . .
C6 C 0.4573(12) 0.2416(12) -0.1960(11) 0.026(2) Uani 1 1 d . U . . .
C7 C 0.3902(13) 0.3138(12) -0.2011(11) 0.027(2) Uani 1 1 d . U . . .
H7 H 0.414110 0.392449 -0.142607 0.032 Uiso 1 1 calc R . . . .
C8 C 0.2870(13) 0.2675(12) -0.2943(11) 0.025(2) Uani 1 1 d . U . . .
C9 C 0.2542(13) 0.1528(12) -0.3795(11) 0.025(2) Uani 1 1 d . U . . .
H9 H 0.183683 0.121674 -0.442884 0.030 Uiso 1 1 calc R . . . .
C10 C 0.6039(14) 0.2265(13) -0.0550(12) 0.034(2) Uani 1 1 d . U . . .
H10 H 0.558003 0.145373 -0.072494 0.040 Uiso 1 1 calc R . . . .
C11 C 0.7535(14) 0.4071(13) 0.0221(13) 0.038(3) Uani 1 1 d . U . . .
H11 H 0.830679 0.473532 0.068633 0.046 Uiso 1 1 calc R . . . .
C12 C 0.6623(13) 0.4044(13) -0.0553(12) 0.031(2) Uani 1 1 d . U . . .
H12 H 0.662411 0.467457 -0.073592 0.038 Uiso 1 1 calc R . . . .
C13 C 0.2722(14) 0.4608(12) -0.2757(12) 0.032(2) Uani 1 1 d . U . . .
H13 H 0.360669 0.511148 -0.245125 0.038 Uiso 1 1 calc R . . . .
C14 C 0.1728(13) 0.4914(13) -0.3014(12) 0.032(2) Uani 1 1 d . U . . .
H14 H 0.180524 0.568415 -0.294083 0.038 Uiso 1 1 calc R . . . .
C15 C 0.0885(13) 0.3050(13) -0.3417(12) 0.031(2) Uani 1 1 d . U . . .
H15 H 0.028326 0.226136 -0.366356 0.037 Uiso 1 1 calc R . . . .
O1 O 0.4040(9) -0.9601(8) -0.7374(8) 0.0317(16) Uani 1 1 d . U . . .
O1W O 0.1305(10) -0.4311(9) -0.7979(8) 0.041(2) Uani 1 1 d . U . . .
O2 O -0.0695(16) -1.1620(14) -1.0552(14) 0.0192(10) Uani 0.5 1 d . U P A .
O2W O 0.3605(12) -0.2786(11) -0.3261(11) 0.063(4) Uani 1 1 d . U . . .
O3 O 0.0029(13) -1.3239(13) -1.0775(11) 0.0262(16) Uani 0.7 1 d . U P A 1
O3' O 0.027(3) -1.259(3) -1.050(3) 0.0209(13) Uani 0.3 1 d . U P A 2
O3W O 0.5260(17) -0.2565(18) -0.4954(17) 0.143(9) Uani 1 1 d . U . . .
O4 O -0.1611(16) -1.0526(14) -1.0311(14) 0.0195(9) Uani 0.5 1 d . U P B .
O4W O 0.7013(17) -0.3612(19) -0.4593(16) 0.129(7) Uani 1 1 d . U . . .
O5W O 0.2955(10) -0.4296(10) -0.6132(10) 0.052(2) Uani 1 1 d . U . . .
O5 O -0.4150(13) -1.3782(13) -1.1297(13) 0.032(2) Uani 0.7 1 d . U P B 1
O5' O -0.445(3) -1.350(3) -1.140(3) 0.029(2) Uani 0.3 1 d . U P B 2
O6 O -0.0509(16) -0.9173(15) -0.8833(14) 0.0202(8) Uani 0.5 1 d . U P A .
O6W O 0.1195(11) -0.3852(9) -0.4729(8) 0.045(2) Uani 1 1 d . U . . .
O7 O -0.3805(14) -0.9482(14) -0.8376(12) 0.0317(16) Uani 0.7 1 d . U P B 1
O7' O -0.410(3) -0.962(3) -0.884(3) 0.0299(18) Uani 0.3 1 d . U P B 2
O8' O -0.2911(14) -0.9600(13) -1.0364(11) 0.0284(16) Uani 0.7 1 d . U P B 2
O8 O -0.353(3) -0.978(3) -1.037(3) 0.025(2) Uani 0.3 1 d . U P B 1
O9' O -0.3007(13) -1.1281(12) -0.9745(11) 0.0250(13) Uani 0.7 1 d . U P B 1
O9 O -0.364(3) -1.155(3) -0.973(3) 0.0269(15) Uani 0.3 1 d . U P B 2
O10 O 0.0407(9) -0.5865(8) -0.7037(8) 0.0349(16) Uani 1 1 d . U . . .
O11 O 0.1798(18) -0.7155(16) -0.8172(15) 0.022(2) Uani 0.5 1 d . U P A 1
O11' O 0.2231(19) -0.6476(16) -0.7819(15) 0.025(3) Uani 0.5 1 d . U P A 2
O12 O 0.1972(13) -0.9281(12) -0.6894(12) 0.0348(17) Uani 0.7 1 d . U P A 1
O12' O 0.161(3) -0.919(3) -0.752(3) 0.0225(11) Uani 0.3 1 d . U P A 2
O13' O -0.162(3) -1.234(3) -0.970(3) 0.0213(11) Uani 0.3 1 d . U P A 1
O13 O -0.2045(12) -1.2997(12) -0.9952(11) 0.0246(12) Uani 0.7 1 d . U P A 2
O14 O -0.1822(13) -0.9659(13) -0.7638(11) 0.0285(12) Uani 0.7 1 d . U P A 1
O14' O -0.147(3) -0.994(3) -0.805(2) 0.0207(9) Uani 0.3 1 d . U P A 2
O15 O 0.0588(13) -0.8014(12) -0.7163(11) 0.0287(12) Uani 0.7 1 d . U P A 1
O15' O 0.035(3) -0.762(3) -0.668(3) 0.0247(15) Uani 0.3 1 d . U P A 2
O16 O 0.1839(13) -1.1431(12) -0.8438(12) 0.0318(16) Uani 0.7 1 d . U P A 1
O16' O 0.149(3) -1.122(2) -0.897(2) 0.0209(13) Uani 0.3 1 d . U P A 2
O17 O 0.0036(9) -0.9298(9) -0.5936(7) 0.0324(12) Uani 1 1 d . U . . .
O18' O -0.287(3) -1.161(3) -1.180(3) 0.021(2) Uani 0.3 1 d . U P B 1
O18 O -0.3493(14) -1.1896(12) -1.1887(11) 0.027(2) Uani 0.7 1 d . U P B 2
O19 O -0.0132(9) -1.3379(8) -0.8880(8) 0.0303(13) Uani 1 1 d . U . . .
O20 O -0.1720(14) -0.7873(12) -0.8263(12) 0.0327(17) Uani 0.7 1 d . U P A 1
O20' O -0.138(3) -0.827(3) -0.861(2) 0.0228(15) Uani 0.3 1 d . U P A 2
O21 O 0.0636(16) -1.0301(15) -0.8868(14) 0.0203(8) Uani 0.5 1 d . U P A .
O22 O -0.0250(13) -1.1268(12) -0.7691(11) 0.0298(12) Uani 0.7 1 d . U P A 1
O22' O -0.049(3) -1.105(2) -0.825(2) 0.0210(10) Uani 0.3 1 d . U 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
Ni1 N4 2.059(12) . ?
Ni1 N6 2.075(11) 2_554 ?
Ni1 O1W 2.122(10) . ?
Ni1 O5W 2.087(10) . ?
Ni1 O6W 2.090(10) . ?
Ni1 O10 2.062(9) . ?
W1 O2 2.263(16) . ?
W1 O4 2.326(16) . ?
W1 O5 1.686(14) . ?
W1 O5' 1.74(3) . ?
W1 O9' 1.843(13) . ?
W1 O9 2.09(3) . ?
W1 O11 1.832(19) 2_533 ?
W1 O11' 2.047(18) 2_533 ?
W1 O13' 1.88(3) . ?
W1 O13 1.873(12) . ?
W1 O18' 2.01(3) . ?
W1 O18 1.992(13) . ?
W2 O4 2.316(17) . ?
W2 O6 2.237(17) . ?
W2 O7 1.689(14) . ?
W2 O7' 1.73(3) . ?
W2 O8' 1.878(13) . ?
W2 O8 1.94(3) . ?
W2 O9' 1.822(13) . ?
W2 O9 2.12(3) . ?
W2 O14 1.937(13) . ?
W2 O14' 1.92(3) . ?
W2 O20 2.022(14) . ?
W2 O20' 1.78(3) . ?
W3 W5' 3.199(3) . ?
W3 O2 2.135(17) 2_533 ?
W3 O3 2.035(13) 2_533 ?
W3 O3' 1.95(3) 2_533 ?
W3 O6 2.118(17) . ?
W3 O10 1.737(9) . ?
W3 O11 1.750(19) . ?
W3 O11' 2.10(2) . ?
W3 O15 1.829(13) . ?
W3 O15' 2.00(3) . ?
W3 O20 2.068(15) . ?
W3 O20' 1.78(3) . ?
W4 O1 1.687(9) . ?
W4 O4 2.389(16) 2_533 ?
W4 O8' 1.843(14) 2_533 ?
W4 O8 2.16(3) 2_533 ?
W4 O12 2.022(14) . ?
W4 O12' 1.79(3) . ?
W4 O16 2.095(14) . ?
W4 O16' 1.86(3) . ?
W4 O18' 1.65(3) 2_533 ?
W4 O18 1.932(14) 2_533 ?
W4 O21 2.211(16) . ?
W5 O12 1.998(14) . ?
W5 O14 2.134(14) . ?
W5 O15 1.961(13) . ?
W5 O17 1.615(9) . ?
W5 O21 2.301(17) . ?
W5 O22 1.916(13) . ?
W5' O6 2.169(17) . ?
W5' O12' 2.00(3) . ?
W5' O14' 1.45(3) . ?
W5' O15' 2.04(3) . ?
W5' O17 1.822(10) . ?
W5' O21 2.359(17) . ?
W5' O22' 1.88(3) . ?
W6 O2 2.341(17) . ?
W6 O3 1.907(16) . ?
W6 O13' 1.79(3) . ?
W6 O16 2.017(15) . ?
W6 O19 1.697(12) . ?
W6 O21 2.303(19) . ?
W6 O22 2.148(17) . ?
W6' W6'' 0.569(6) . ?
W6' O3' 1.89(3) . ?
W6' O13 2.295(14) . ?
W6' O16' 1.68(3) . ?
W6' O19 1.571(11) . ?
W6' O21 2.310(17) . ?
W6' O22' 1.84(3) . ?
W6'' O2 2.143(17) . ?
W6'' O3' 1.58(3) . ?
W6'' O13 1.858(14) . ?
W6'' O16' 1.93(3) . ?
W6'' O19 1.830(11) . ?
W6'' O21 2.309(18) . ?
W6'' O22' 1.92(3) . ?
N1 C1 1.306(18) . ?
N1 C3 1.34(2) . ?
N1 C4 1.426(17) . ?
N2 C6 1.441(17) . ?
N2 C10 1.337(17) . ?
N2 C12 1.405(17) . ?
N3 C8 1.431(16) . ?
N3 C13 1.375(17) . ?
N3 C15 1.364(17) . ?
N4 C1 1.297(18) . ?
N4 C2 1.31(2) . ?
N5 H5 0.8800 . ?
N5 C10 1.325(18) . ?
N5 C11 1.356(19) . ?
N6 C14 1.374(18) . ?
N6 C15 1.308(17) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.35(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(18) . ?
C4 C9 1.368(18) . ?
C5 H5A 0.9500 . ?
C5 C6 1.375(18) . ?
C6 C7 1.389(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(18) . ?
C8 C9 1.388(18) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.36(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.348(19) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
O2 O11 1.80(2) 2_533 ?
O6 O20' 1.71(3) . ?
O12' O21 1.77(3) . ?
O16' O21 1.73(3) . ?

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
N4 Ni1 N6 95.2(5) . 2_554 ?
N4 Ni1 O1W 91.2(4) . . ?
N4 Ni1 O5W 91.0(5) . . ?
N4 Ni1 O6W 91.9(5) . . ?
N4 Ni1 O10 173.5(5) . . ?
N6 Ni1 O1W 91.9(4) 2_554 . ?
N6 Ni1 O5W 173.8(5) 2_554 . ?
N6 Ni1 O6W 91.0(5) 2_554 . ?
O5W Ni1 O1W 87.7(5) . . ?
O5W Ni1 O6W 89.1(5) . . ?
O6W Ni1 O1W 175.6(4) . . ?
O10 Ni1 N6 89.9(4) . 2_554 ?
O10 Ni1 O1W 84.5(4) . . ?
O10 Ni1 O5W 83.9(4) . . ?
O10 Ni1 O6W 92.1(4) . . ?
O2 W1 O4 50.3(6) . . ?
O5 W1 O2 150.0(6) . . ?
O5 W1 O4 159.7(6) . . ?
O5 W1 O9' 108.9(7) . . ?
O5 W1 O11 110.0(8) . 2_533 ?
O5 W1 O11' 87.6(8) . 2_533 ?
O5 W1 O13' 109.5(11) . . ?
O5 W1 O18' 116.8(10) . . ?
O5' W1 O2 167.2(12) . . ?
O5' W1 O4 140.0(12) . . ?
O5' W1 O9 79.2(15) . . ?
O5' W1 O13 105.5(12) . . ?
O5' W1 O18 81.3(12) . . ?
O9' W1 O2 94.6(6) . . ?
O9' W1 O4 56.0(6) . . ?
O9' W1 O11' 163.3(7) . 2_533 ?
O9' W1 O13' 79.6(10) . . ?
O9' W1 O18' 87.2(10) . . ?
O9 W1 O2 113.5(10) . . ?
O9 W1 O4 74.0(10) . . ?
O11 W1 O2 50.7(7) 2_533 . ?
O11 W1 O4 85.4(7) 2_533 . ?
O11 W1 O9' 141.0(7) 2_533 . ?
O11 W1 O11' 22.4(6) 2_533 2_533 ?
O11 W1 O13' 90.8(10) 2_533 . ?
O11 W1 O18' 72.4(10) 2_533 . ?
O11' W1 O2 71.0(7) 2_533 . ?
O11' W1 O4 107.3(7) 2_533 . ?
O11' W1 O9 173.9(10) 2_533 . ?
O13' W1 O2 55.6(10) . . ?
O13' W1 O4 82.6(10) . . ?
O13' W1 O11' 98.0(10) . 2_533 ?
O13' W1 O18' 133.7(13) . . ?
O13 W1 O2 72.4(6) . . ?
O13 W1 O4 106.0(6) . . ?
O13 W1 O9 95.4(9) . . ?
O13 W1 O18 173.2(6) . . ?
O18' W1 O2 82.0(10) . . ?
O18' W1 O4 54.0(10) . . ?
O18' W1 O11' 82.7(10) . 2_533 ?
O18 W1 O2 100.9(6) . . ?
O18 W1 O4 68.1(6) . . ?
O18 W1 O9 86.2(10) . . ?
O6 W2 O4 52.0(6) . . ?
O7 W2 O4 159.8(7) . . ?
O7 W2 O6 147.7(7) . . ?
O7 W2 O8 92.9(10) . . ?
O7 W2 O9' 107.2(7) . . ?
O7 W2 O14 84.7(6) . . ?
O7 W2 O20 88.5(7) . . ?
O7' W2 O4 142.5(12) . . ?
O7' W2 O6 163.1(13) . . ?
O7' W2 O8' 92.0(12) . . ?
O7' W2 O9 83.3(15) . . ?
O7' W2 O14' 124.9(15) . . ?
O7' W2 O20' 115.6(16) . . ?
O8' W2 O4 61.3(6) . . ?
O8' W2 O6 91.7(6) . . ?
O8' W2 O9 93.9(10) . . ?
O8' W2 O14' 142.5(10) . . ?
O8 W2 O4 75.8(10) . . ?
O8 W2 O6 111.7(10) . . ?
O8 W2 O20 95.0(11) . . ?
O9' W2 O4 56.4(6) . . ?
O9' W2 O6 94.8(6) . . ?
O9' W2 O8 87.6(11) . . ?
O9' W2 O14 89.8(6) . . ?
O9' W2 O20 164.0(6) . . ?
O9 W2 O4 73.7(10) . . ?
O9 W2 O6 113.0(10) . . ?
O14 W2 O4 105.4(6) . . ?
O14 W2 O6 71.7(6) . . ?
O14 W2 O8 175.8(11) . . ?
O14 W2 O20 88.4(6) . . ?
O14' W2 O4 82.7(10) . . ?
O14' W2 O6 55.3(10) . . ?
O14' W2 O9 85.0(12) . . ?
O20 W2 O4 109.0(6) . . ?
O20 W2 O6 69.6(6) . . ?
O20' W2 O4 87.2(11) . . ?
O20' W2 O6 48.9(11) . . ?
O20' W2 O8' 80.6(10) . . ?
O20' W2 O9 160.3(13) . . ?
O20' W2 O14' 88.0(13) . . ?
O2 W3 W5' 85.9(4) 2_533 . ?
O3 W3 O2 70.7(6) 2_533 2_533 ?
O3 W3 O6 105.5(6) 2_533 . ?
O3 W3 O20 86.5(5) 2_533 . ?
O3' W3 W5' 126.9(9) 2_533 . ?
O3' W3 O6 84.6(10) 2_533 . ?
O3' W3 O11' 94.4(10) 2_533 . ?
O3' W3 O15' 162.5(13) 2_533 . ?
O6 W3 W5' 42.3(4) . . ?
O6 W3 O2 54.1(6) . 2_533 ?
O10 W3 W5' 121.0(3) . . ?
O10 W3 O2 149.8(5) . 2_533 ?
O10 W3 O3 88.1(5) . 2_533 ?
O10 W3 O3' 107.9(9) . 2_533 ?
O10 W3 O6 155.9(6) . . ?
O10 W3 O11 106.0(7) . . ?
O10 W3 O11' 85.1(6) . . ?
O10 W3 O15 104.6(5) . . ?
O10 W3 O15' 83.8(10) . . ?
O10 W3 O20 90.3(5) . . ?
O10 W3 O20' 111.8(11) . . ?
O11 W3 O2 54.0(7) . 2_533 ?
O11 W3 O3 88.6(7) . 2_533 ?
O11 W3 O3' 89.7(10) . 2_533 ?
O11 W3 O6 94.3(7) . . ?
O11 W3 O15 84.0(7) . . ?
O11 W3 O20 162.8(7) . . ?
O11' W3 W5' 108.4(5) . . ?
O11' W3 O6 115.1(7) . . ?
O15 W3 O2 96.0(6) . 2_533 ?
O15 W3 O3 166.6(6) . 2_533 ?
O15 W3 O3' 147.3(10) . 2_533 ?
O15 W3 O6 64.1(6) . . ?
O15 W3 O20 97.3(6) . . ?
O15' W3 W5' 38.0(9) . . ?
O15' W3 O6 80.0(10) . . ?
O15' W3 O11' 99.6(10) . . ?
O20 W3 O2 108.9(6) . 2_533 ?
O20 W3 O6 71.2(6) . . ?
O20' W3 W5' 71.6(9) . . ?
O20' W3 O6 51.3(11) . . ?
O20' W3 O11' 160.7(11) . . ?
O20' W3 O15' 91.6(13) . . ?
O1 W4 O4 156.1(5) . 2_533 ?
O1 W4 O8' 104.5(5) . 2_533 ?
O1 W4 O8 90.7(9) . 2_533 ?
O1 W4 O12 88.6(5) . . ?
O1 W4 O12' 115.5(10) . . ?
O1 W4 O16 87.4(5) . . ?
O1 W4 O16' 112.7(9) . . ?
O1 W4 O18 96.6(5) . 2_533 ?
O1 W4 O21 151.1(6) . . ?
O8' W4 O16' 71.0(10) 2_533 . ?
O8' W4 O18 91.7(6) 2_533 2_533 ?
O8' W4 O21 90.9(6) 2_533 . ?
O8 W4 O4 70.4(9) 2_533 2_533 ?
O8 W4 O21 107.5(9) 2_533 . ?
O12 W4 O4 111.2(6) . 2_533 ?
O12 W4 O8 176.5(10) . 2_533 ?
O12 W4 O16 82.3(6) . . ?
O12 W4 O21 71.9(6) . . ?
O12' W4 O16' 88.8(13) . . ?
O12' W4 O18 88.3(10) . 2_533 ?
O12' W4 O21 51.2(10) . . ?
O16 W4 O4 108.0(6) . 2_533 ?
O16 W4 O8 94.3(10) . 2_533 ?
O16 W4 O21 69.5(6) . . ?
O16' W4 O18 148.7(10) . 2_533 ?
O16' W4 O21 49.3(9) . . ?
O18' W4 O1 113.3(11) 2_533 . ?
O18' W4 O4 55.4(11) 2_533 2_533 ?
O18' W4 O8' 96.1(12) 2_533 2_533 ?
O18' W4 O8 92.9(14) 2_533 2_533 ?
O18' W4 O12 90.5(12) 2_533 . ?
O18' W4 O16 158.0(11) 2_533 . ?
O18' W4 O18 19.2(10) 2_533 2_533 ?
O18' W4 O21 88.5(11) 2_533 . ?
O18 W4 O21 107.3(6) 2_533 . ?
O21 W4 O4 52.4(6) . 2_533 ?
O12 W5 O14 168.5(6) . . ?
O12 W5 O21 70.4(6) . . ?
O14 W5 O21 105.9(6) . . ?
O15 W5 O12 85.2(6) . . ?
O15 W5 O14 83.8(6) . . ?
O15 W5 O21 88.9(6) . . ?
O17 W5 O12 94.6(6) . . ?
O17 W5 O14 91.1(5) . . ?
O17 W5 O15 102.1(5) . . ?
O17 W5 O21 160.8(5) . . ?
O17 W5 O22 95.7(5) . . ?
O22 W5 O12 89.0(6) . . ?
O22 W5 O14 100.4(6) . . ?
O22 W5 O15 161.7(6) . . ?
O22 W5 O21 72.8(6) . . ?
W2 W5' W3 65.23(5) . . ?
O6 W5' W2 44.5(4) . . ?
O6 W5' W3 41.1(4) . . ?
O6 W5' O21 58.6(6) . . ?
O12' W5' W2 128.9(9) . . ?
O12' W5' W3 81.8(8) . . ?
O12' W5' O6 84.9(10) . . ?
O12' W5' O15' 88.1(12) . . ?
O12' W5' O21 47.0(9) . . ?
O14' W5' W2 21.8(11) . . ?
O14' W5' W3 87.0(11) . . ?
O14' W5' O6 61.5(13) . . ?
O14' W5' O12' 138.6(15) . . ?
O14' W5' O15' 106.3(14) . . ?
O14' W5' O17 117.0(13) . . ?
O14' W5' O21 92.7(13) . . ?
O14' W5' O22' 73.4(15) . . ?
O15' W5' W2 87.7(8) . . ?
O15' W5' W3 37.2(9) . . ?
O15' W5' O6 78.0(10) . . ?
O15' W5' O21 115.8(10) . . ?
O17 W5' W2 129.4(4) . . ?
O17 W5' W3 126.5(4) . . ?
O17 W5' O6 165.7(6) . . ?
O17 W5' O12' 101.5(9) . . ?
O17 W5' O15' 89.3(9) . . ?
O17 W5' O21 134.6(5) . . ?
O17 W5' O22' 103.9(10) . . ?
O21 W5' W2 90.8(4) . . ?
O21 W5' W3 85.9(4) . . ?
O22' W5' W2 88.5(9) . . ?
O22' W5' W3 129.3(9) . . ?
O22' W5' O6 89.5(10) . . ?
O22' W5' O12' 83.4(12) . . ?
O22' W5' O15' 165.5(13) . . ?
O22' W5' O21 50.2(10) . . ?
O3 W6 O2 68.4(6) . . ?
O3 W6 O16 103.2(7) . . ?
O3 W6 O21 111.3(7) . . ?
O3 W6 O22 175.8(7) . . ?
O13' W6 O2 54.7(10) . . ?
O13' W6 O3 96.0(11) . . ?
O13' W6 O16 152.1(12) . . ?
O13' W6 O21 85.3(11) . . ?
O13' W6 O22 79.8(11) . . ?
O16 W6 O2 114.3(7) . . ?
O16 W6 O21 69.0(6) . . ?
O16 W6 O22 80.9(6) . . ?
O19 W6 O2 152.5(7) . . ?
O19 W6 O3 94.9(7) . . ?
O19 W6 O13' 108.5(11) . . ?
O19 W6 O16 90.1(6) . . ?
O19 W6 O21 149.2(7) . . ?
O19 W6 O22 86.2(6) . . ?
O21 W6 O2 57.3(6) . . ?
O22 W6 O2 109.0(7) . . ?
O22 W6 O21 68.9(6) . . ?
W6'' W6' O3' 49.2(14) . . ?
W6'' W6' O13 35.2(11) . . ?
W6'' W6' O16' 106.5(15) . . ?
W6'' W6' O19 108.2(11) . . ?
W6'' W6' O21 82.8(10) . . ?
W6'' W6' O22' 89.2(14) . . ?
O3' W6' O13 82.0(10) . . ?
O3' W6' O21 83.0(10) . . ?
O13 W6' O21 99.5(6) . . ?
O16' W6' O3' 70.7(14) . . ?
O16' W6' O13 138.9(11) . . ?
O16' W6' O21 48.2(10) . . ?
O16' W6' O22' 93.7(13) . . ?
O19 W6' O3' 107.4(10) . . ?
O19 W6' O13 87.8(5) . . ?
O19 W6' O16' 129.0(11) . . ?
O19 W6' O21 168.1(6) . . ?
O19 W6' O22' 122.6(10) . . ?
O22' W6' O3' 123.6(13) . . ?
O22' W6' O13 76.2(10) . . ?
O22' W6' O21 51.4(10) . . ?
W6' W6'' W1 156.2(13) . . ?
W6' W6'' O2 141.6(12) . . ?
W6' W6'' O3' 115.0(16) . . ?
W6' W6'' O13 134.7(14) . . ?
W6' W6'' O16' 57.0(13) . . ?
W6' W6'' O19 54.6(9) . . ?
W6' W6'' O21 83.0(10) . . ?
W6' W6'' O22' 73.6(13) . . ?
O2 W6'' W1 44.8(4) . . ?
O2 W6'' O21 59.9(6) . . ?
O3' W6'' W1 88.0(11) . . ?
O3' W6'' O2 59.6(11) . . ?
O3' W6'' O13 106.7(12) . . ?
O3' W6'' O16' 71.8(15) . . ?
O3' W6'' O19 110.0(12) . . ?
O3' W6'' O21 90.2(12) . . ?
O3' W6'' O22' 140.1(15) . . ?
O13 W6'' W1 30.9(4) . . ?
O13 W6'' O2 75.6(6) . . ?
O13 W6'' O16' 160.9(10) . . ?
O13 W6'' O21 114.6(7) . . ?
O13 W6'' O22' 86.0(10) . . ?
O16' W6'' W1 131.5(9) . . ?
O16' W6'' O2 87.9(10) . . ?
O16' W6'' O21 47.1(9) . . ?
O19 W6'' W1 125.5(4) . . ?
O19 W6'' O2 162.2(7) . . ?
O19 W6'' O13 95.5(6) . . ?
O19 W6'' O16' 102.9(9) . . ?
O19 W6'' O21 137.4(6) . . ?
O19 W6'' O22' 106.1(10) . . ?
O21 W6'' W1 91.0(5) . . ?
O22' W6'' W1 84.8(9) . . ?
O22' W6'' O2 88.9(10) . . ?
O22' W6'' O16' 84.1(12) . . ?
O22' W6'' O21 50.9(10) . . ?
C1 N1 C3 105.7(13) . . ?
C1 N1 C4 129.4(13) . . ?
C3 N1 C4 124.5(13) . . ?
C10 N2 C6 126.0(11) . . ?
C10 N2 C12 108.8(11) . . ?
C12 N2 C6 124.8(11) . . ?
C13 N3 C8 126.0(11) . . ?
C15 N3 C8 126.2(11) . . ?
C15 N3 C13 107.8(11) . . ?
C1 N4 Ni1 128.4(11) . . ?
C1 N4 C2 105.2(13) . . ?
C2 N4 Ni1 125.8(10) . . ?
C10 N5 H5 125.0 . . ?
C10 N5 C11 110.1(12) . . ?
C11 N5 H5 125.0 . . ?
C14 N6 Ni1 125.0(9) . 2_554 ?
C15 N6 Ni1 127.8(10) . 2_554 ?
C15 N6 C14 106.7(11) . . ?
N1 C1 H1 123.5 . . ?
N4 C1 N1 112.9(14) . . ?
N4 C1 H1 123.5 . . ?
N4 C2 H2 125.2 . . ?
N4 C2 C3 109.6(15) . . ?
C3 C2 H2 125.2 . . ?
N1 C3 C2 106.5(15) . . ?
N1 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
C5 C4 N1 119.3(12) . . ?
C9 C4 N1 119.8(12) . . ?
C9 C4 C5 120.8(12) . . ?
C4 C5 H5A 120.8 . . ?
C6 C5 C4 118.4(12) . . ?
C6 C5 H5A 120.8 . . ?
C5 C6 N2 118.3(11) . . ?
C5 C6 C7 122.2(12) . . ?
C7 C6 N2 119.4(12) . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 118.1(12) . . ?
C8 C7 H7 121.0 . . ?
C7 C8 N3 119.2(12) . . ?
C9 C8 N3 120.6(12) . . ?
C9 C8 C7 120.2(12) . . ?
C4 C9 C8 120.2(12) . . ?
C4 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N2 C10 H10 126.1 . . ?
N5 C10 N2 107.7(12) . . ?
N5 C10 H10 126.1 . . ?
N5 C11 H11 126.0 . . ?
N5 C11 C12 108.0(13) . . ?
C12 C11 H11 126.0 . . ?
N2 C12 H12 127.3 . . ?
C11 C12 N2 105.4(12) . . ?
C11 C12 H12 127.3 . . ?
N3 C13 H13 127.3 . . ?
C14 C13 N3 105.5(12) . . ?
C14 C13 H13 127.3 . . ?
N6 C14 H14 125.0 . . ?
C13 C14 N6 110.1(12) . . ?
C13 C14 H14 125.0 . . ?
N3 C15 H15 125.0 . . ?
N6 C15 N3 110.0(12) . . ?
N6 C15 H15 125.0 . . ?
W1 O2 W6 98.3(6) . . ?
W3 O2 W1 103.5(7) 2_533 . ?
W3 O2 W6 99.6(7) 2_533 . ?
W3 O2 W6'' 100.5(7) 2_533 . ?
W6'' O2 W1 93.4(6) . . ?
O11 O2 W1 52.1(7) 2_533 . ?
O11 O2 W3 52.0(7) 2_533 2_533 ?
O11 O2 W6 111.1(9) 2_533 . ?
W6 O3 W3 120.4(7) . 2_533 ?
W6'' O3' W6' 15.8(4) . . ?
W1 O4 W4 96.6(6) . 2_533 ?
W2 O4 W1 98.7(6) . . ?
W2 O4 W4 96.1(6) . 2_533 ?
W3 O6 W2 104.5(7) . . ?
W3 O6 W5' 96.5(7) . . ?
W5' O6 W2 92.7(6) . . ?
O20' O6 W2 51.5(11) . . ?
O20' O6 W3 54.1(11) . . ?
O20' O6 W5' 106.9(13) . . ?
W4 O8' W2 140.1(8) 2_533 . ?
W2 O8 W4 117.0(15) . 2_533 ?
W2 O9' W1 147.9(8) . . ?
W1 O9 W2 113.5(15) . . ?
W3 O10 Ni1 151.3(6) . . ?
W3 O11 W1 149.4(11) . 2_533 ?
W3 O11 O2 74.0(9) . 2_533 ?
O2 O11 W1 77.1(9) 2_533 2_533 ?
W1 O11' W3 112.8(8) 2_533 . ?
W5 O12 W4 117.9(7) . . ?
W4 O12' W5' 152.4(17) . . ?
O21 O12' W4 76.9(13) . . ?
O21 O12' W5' 77.3(12) . . ?
W6 O13' W1 143.2(18) . . ?
W1 O13 W6' 127.0(7) . . ?
W6'' O13 W1 118.5(7) . . ?
W6'' O13 W6' 10.2(3) . . ?
W2 O14 W5 125.2(7) . . ?
W5' O14' W2 142.0(19) . . ?
W3 O15 W5 140.9(7) . . ?
W3 O15' W5' 104.8(14) . . ?
W6 O16 W4 117.5(7) . . ?
W4 O16' W6'' 151.8(16) . . ?
W6' O16' W4 147.9(18) . . ?
W6' O16' W6'' 16.5(4) . . ?
W6' O16' O21 85.2(14) . . ?
O21 O16' W4 75.9(12) . . ?
O21 O16' W6'' 78.2(13) . . ?
W4 O18' W1 147.4(19) 2_533 . ?
W4 O18 W1 127.5(7) 2_533 . ?
W6' O19 W6'' 17.2(2) . . ?
W2 O20 W3 114.7(7) . . ?
W2 O20' W3 150.5(18) . . ?
O6 O20' W2 79.6(14) . . ?
O6 O20' W3 74.6(13) . . ?
W4 O21 W5 99.5(7) . . ?
W4 O21 W5' 107.0(7) . . ?
W4 O21 W6 102.3(6) . . ?
W4 O21 W6' 97.9(6) . . ?
W4 O21 W6'' 108.8(7) . . ?
W5 O21 W6 99.0(7) . . ?
W6' O21 W5' 100.5(6) . . ?
W6'' O21 W5' 105.0(7) . . ?
W6'' O21 W6' 14.16(18) . . ?
O12' O21 W4 51.9(10) . . ?
O12' O21 W5' 55.7(10) . . ?
O12' O21 W6' 112.3(12) . . ?
O12' O21 W6'' 126.1(13) . . ?
O16' O21 W4 54.8(11) . . ?
O16' O21 W5' 126.1(13) . . ?
O16' O21 W6' 46.6(10) . . ?
O16' O21 W6'' 54.7(11) . . ?
O16' O21 O12' 93.9(16) . . ?
W5 O22 W6 118.9(7) . . ?
W5' O22' W6'' 153.9(17) . . ?
W6' O22' W5' 149.4(17) . . ?
W6' O22' W6'' 17.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT342_l                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ..........     0.02111 Ang.
RESPONSE: This is caused by the poor crystal quality.
;
_vrf_PLAT306_l                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W Check
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W Check
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O4W Check 
RESPONSE: The guest molecules are dissociative and can not be loacted 
on difference-map plots.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2133537'
loop_
_audit_author_name
_audit_author_address
'Yamin Li'
;Henan University
China
;
_audit_update_record             
;
2022-01-09 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2022-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C60 H52 N24 Zn2), C30 H28 N12 O82 W24 Zn4, 2(O)'
_chemical_formula_sum            'C60 H62 N24 O84 W24 Zn5'
_chemical_formula_weight         7202.58
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -7.1285 4.4676 '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                   20.0761(2)
_cell_length_b                   12.92560(10)
_cell_length_c                   44.2484(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.9810(10)
_cell_angle_gamma                90
_cell_volume                     11466.73(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54732
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.6180
_cell_measurement_theta_min      3.4700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    31.031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12752
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            66745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        52.930
_diffrn_reflns_theta_max         52.930
_diffrn_reflns_theta_min         3.478
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00 109.14   0.38    0.35    --   73.53  77.00 120.00  153
  2  ω    112.00 138.22   0.38    0.35    --   73.53 103.00  32.00   69
  3  ω    102.00 145.70   0.38    0.35    --   73.53  57.00-150.00  115
  4  ω     58.00  97.14   0.38    0.35    --   73.53  57.00-150.00  103
  5  ω   -149.00 -58.94   0.38    0.35    --  -74.78 -19.00-120.00  237
  6  ω   -144.00 -89.28   0.38    0.35    --  -74.78 -99.00-150.00  144
  7  ω   -148.00 -78.84   0.38    0.35    --  -74.78-125.00-150.00  182
  8  ω   -148.00-112.28   0.38    0.35    --  -74.78-125.00 -90.00   94
  9  ω   -148.00 -91.00   0.38    0.35    --  -74.78-103.00 -69.00  150
 10  ω   -124.00 -97.78   0.38    0.35    --  -74.78 -99.00  30.00   69
 11  ω   -119.00 -92.78   0.38    0.35    --  -74.78 -99.00 150.00   69
 12  ω    -55.00  10.74   0.38    0.09    --   -0.62 -57.00 150.00  173
 13  ω    -95.00 -44.84   0.38    0.35    --  -74.78  77.00 -60.00  132
 14  ω    -30.00  -5.68   0.38    0.35    --  -74.78  77.00 -60.00   64
 15  ω    -89.00  -4.26   0.38    0.35    --  -74.78  77.00-150.00  223
 16  ω     10.00  69.66   0.38    0.09    --   -0.62  38.00 -30.00  157
 17  ω    -12.00  74.26   0.38    0.09    --   -0.62  19.00 -60.00  227
 18  ω    -90.00 -54.66   0.38    0.35    --  -74.78  57.00  30.00   93
 19  ω    -50.00  -2.88   0.38    0.35    --  -74.78  57.00  30.00  124
 20  ω    -82.00 -44.00   0.38    0.35    --  -74.78 103.00  32.00  100
 21  ω   -109.00 -33.00   0.38    0.35    --  -74.78 125.00  30.00  200
 22  ω   -103.00 -19.78   0.38    0.35    --  -74.78 125.00  90.00  219
 23  ω     54.00  88.20   0.38    0.35    --   73.53 -57.00  60.00   90
 24  ω     55.00 101.36   0.38    0.35    --   73.53-103.00 -69.00  122
 25  ω     60.00  95.72   0.38    0.35    --   73.53 -77.00-150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0107517000
_diffrn_orient_matrix_UB_12      -0.0377071000
_diffrn_orient_matrix_UB_13      0.0274967000
_diffrn_orient_matrix_UB_21      -0.0621999000
_diffrn_orient_matrix_UB_22      -0.0261581000
_diffrn_orient_matrix_UB_23      -0.0094401000
_diffrn_orient_matrix_UB_31      0.0218543000
_diffrn_orient_matrix_UB_32      -0.0929136000
_diffrn_orient_matrix_UB_33      -0.0085363000
_diffrn_oxdiff_digest_frames     
;
0166657d503a69f9a30f7e887cdd233340034037a13
;
_diffrn_oxdiff_digest_hkl        
;
018c07872474f2741276a64e83bc2d33005323
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9892
_reflns_number_total             10121
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.699
_refine_diff_density_min         -2.891
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.0000025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         10121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.154
_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)+(0.0193P)²+272.1604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N6(H6), N10(H10), N12(H12), C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C9(H9),
 C10(H10A), C11(H11), C12(H12A), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_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 -0.18912(9) 0.250000 0.0096(3) Uani 1 2 d S T P . .
Zn2 Zn -0.69390(6) 0.61570(9) -0.12462(3) 0.0293(3) Uani 1 1 d . . . . .
Zn3 Zn -0.82681(5) 1.11413(7) -0.12798(2) 0.01304(19) Uani 1 1 d . . . . .
W1 W -0.91615(2) 1.17872(2) -0.19567(2) 0.01059(7) Uani 1 1 d . . . . .
W2 W -0.83310(2) 0.96395(2) -0.19335(2) 0.01217(7) Uani 1 1 d . . . . .
W3 W -0.75427(2) 1.18058(2) -0.19565(2) 0.00979(7) Uani 1 1 d . . . . .
W4 W -0.92028(2) 1.34368(2) -0.12638(2) 0.01571(8) Uani 1 1 d . . . . .
W5 W -0.65133(2) 1.12244(2) -0.12448(2) 0.01324(7) Uani 1 1 d . . . . .
W6 W -0.75777(2) 1.35679(2) -0.12961(2) 0.01095(7) Uani 1 1 d . . . . .
W7 W -0.90813(2) 0.87722(2) -0.12281(2) 0.01752(8) Uani 1 1 d . . . . .
W8 W -0.99993(2) 1.08329(3) -0.12705(2) 0.01642(8) Uani 1 1 d . . . . .
W9 W -0.72315(2) 0.89773(2) -0.12587(2) 0.01496(8) Uani 1 1 d . . . . .
W10 W -0.72570(2) 1.04090(3) -0.06507(2) 0.01649(8) Uani 1 1 d . . . . .
W11 W -0.82493(2) 1.28590(2) -0.06670(2) 0.01410(7) Uani 1 1 d . . . . .
W12 W -0.91212(2) 1.03359(3) -0.06463(2) 0.01660(8) Uani 1 1 d . . . . .
N1 N 0.0382(3) 0.2142(4) 0.22059(12) 0.0108(11) Uani 1 1 d . . . . .
N2 N 0.1022(3) 0.0883(4) 0.20544(12) 0.0103(11) Uani 1 1 d . . . . .
N3 N 0.3243(3) -0.0619(4) 0.21656(12) 0.0112(11) Uani 1 1 d . . . . .
N4 N 0.4278(3) -0.1000(4) 0.23152(12) 0.0105(11) Uani 1 1 d . . . . .
N5 N 0.1316(3) -0.2844(4) 0.20091(12) 0.0133(11) Uani 1 1 d . . . . .
N6 N 0.0727(3) -0.4099(4) 0.18167(13) 0.0132(11) Uani 1 1 d . . . . .
H6 H 0.043019 -0.444359 0.170332 0.016 Uiso 1 1 calc R . . . .
N7 N -0.6185(3) 0.7009(5) -0.04339(14) 0.0252(14) Uani 1 1 d . . . . .
N8 N -0.6776(3) 0.6299(5) -0.07991(14) 0.0273(15) Uani 1 1 d . . . . .
N9 N -0.4330(3) 0.7238(5) 0.02888(14) 0.0203(13) Uani 1 1 d . . . . .
N10 N -0.3520(3) 0.6609(5) 0.05614(14) 0.0225(13) Uani 1 1 d . . . . .
H10 H -0.311365 0.643689 0.062729 0.027 Uiso 1 1 calc R . . . .
N11 N -0.4706(3) 0.9976(5) -0.04539(14) 0.0237(14) Uani 1 1 d . . . . .
N12 N -0.4098(5) 1.1281(6) -0.05906(19) 0.051(2) Uani 1 1 d . . . . .
H12 H -0.379037 1.176522 -0.059467 0.061 Uiso 1 1 calc R . . . .
O1 O -0.6910(2) 1.2571(3) -0.11922(10) 0.0133(9) Uani 1 1 d . . . . .
O1W O -0.3024(4) 1.2862(6) -0.0431(2) 0.073(3) Uani 1 1 d . . . . .
O2 O -0.8302(2) 1.2542(3) -0.11580(9) 0.0106(9) Uani 1 1 d . . . . .
O2W O -0.7970(3) 0.6300(4) -0.13719(15) 0.0400(15) Uani 1 1 d . . . . .
O3 O -0.8994(2) 1.0415(3) -0.11339(10) 0.0147(9) Uani 1 1 d . . . . .
O4 O -0.7459(2) 1.0534(3) -0.11368(10) 0.0124(9) Uani 1 1 d . . . . .
O5 O -0.8415(2) 1.2299(3) -0.21475(10) 0.0108(9) Uani 1 1 d . . . . .
O6 O -0.6444(2) 1.1009(3) -0.08215(10) 0.0143(9) Uani 1 1 d . . . . .
O7 O -0.7091(2) 1.4678(3) -0.13421(10) 0.0137(9) Uani 1 1 d . . . . .
O8 O -0.9010(2) 1.3652(3) -0.08430(10) 0.0142(9) Uani 1 1 d . . . . .
O9 O -0.9742(2) 1.2266(4) -0.11866(10) 0.0159(10) Uani 1 1 d . . . . .
O10 O -0.7583(2) 0.9265(3) -0.16490(10) 0.0134(9) Uani 1 1 d . . . . .
O11 O -1.0862(2) 1.1007(4) -0.13203(11) 0.0194(10) Uani 1 1 d . . . . .
O12 O -0.5699(2) 1.1536(3) -0.12942(10) 0.0154(10) Uani 1 1 d . . . . .
O13 O -0.7666(2) 1.0506(3) -0.21377(9) 0.0116(9) Uani 1 1 d . . . . .
O14 O -0.9149(2) 1.2872(3) -0.16641(9) 0.0098(9) Uani 1 1 d . . . . .
O15 O -0.9799(2) 1.2226(3) -0.21943(10) 0.0140(9) Uani 1 1 d . . . . .
O16 O -0.7647(2) 1.3024(3) -0.16810(9) 0.0104(9) Uani 1 1 d . . . . .
O17 O -0.8309(2) 1.1102(3) -0.17038(9) 0.0097(9) Uani 1 1 d . . . . .
O18 O -0.8131(2) 0.8647(3) -0.11633(10) 0.0172(10) Uani 1 1 d . . . . .
O19 O -0.8867(2) 1.1742(4) -0.06165(10) 0.0159(10) Uani 1 1 d . . . . .
O20 O -0.6916(2) 0.7727(3) -0.13125(11) 0.0200(10) Uani 1 1 d . . . . .
O21 O -0.7647(2) 1.3804(3) -0.08494(10) 0.0123(9) Uani 1 1 d . . . . .
O22 O -0.9800(2) 1.4376(4) -0.13332(10) 0.0162(10) Uani 1 1 d . . . . .
O23 O -0.9967(2) 0.9354(3) -0.13075(10) 0.0162(10) Uani 1 1 d . . . . .
O24 O -0.8429(2) 1.4317(3) -0.13552(10) 0.0111(9) Uani 1 1 d . . . . .
O25 O -0.9718(2) 1.1067(3) -0.16553(10) 0.0129(9) Uani 1 1 d . . . . .
O26 O -0.6432(2) 0.9744(3) -0.13197(10) 0.0140(9) Uani 1 1 d . . . . .
O27 O -0.8296(2) 0.8623(3) -0.21822(11) 0.0170(10) Uani 1 1 d . . . . .
O28 O -0.7026(2) 0.9083(4) -0.08194(10) 0.0175(10) Uani 1 1 d . . . . .
O29 O -0.7576(2) 1.1835(3) -0.06298(10) 0.0145(9) Uani 1 1 d . . . . .
O30 O -0.9040(2) 1.0406(3) -0.21309(10) 0.0127(9) Uani 1 1 d . . . . .
O31 O -0.9979(2) 1.0643(4) -0.08243(10) 0.0169(10) Uani 1 1 d . . . . .
O32 O -0.8877(2) 0.9116(3) -0.16372(10) 0.0141(9) Uani 1 1 d . . . . .
O33 O -0.6903(2) 1.1365(3) -0.16600(10) 0.0120(9) Uani 1 1 d . . . . .
O34 O -0.8149(2) 1.0052(4) -0.06090(10) 0.0189(10) Uani 1 1 d . . . . .
O35 O -0.6895(3) 1.0230(4) -0.02938(11) 0.0207(11) Uani 1 1 d . . . . .
O36 O -0.8195(2) 1.3384(4) -0.03108(11) 0.0192(10) Uani 1 1 d . . . . .
O37 O -0.9275(3) 0.7474(4) -0.12655(12) 0.0231(11) Uani 1 1 d . . . . .
O38 O -0.9175(2) 0.8903(4) -0.08041(10) 0.0174(10) Uani 1 1 d . . . . .
O39 O -0.7067(2) 1.2397(3) -0.22165(10) 0.0132(9) Uani 1 1 d . . . . .
O40 O -0.9330(2) 1.0054(4) -0.02858(11) 0.0214(11) Uani 1 1 d . . . . .
C1 C -0.4157(4) 1.0548(6) -0.03727(19) 0.0305(18) Uani 1 1 d . . . . .
H1 H -0.386888 1.045357 -0.019756 0.037 Uiso 1 1 calc R . . . .
C2 C -0.4612(4) 1.1118(5) -0.08033(16) 0.0200(15) Uani 1 1 d . . . . .
H2 H -0.469170 1.151329 -0.098260 0.024 Uiso 1 1 calc R . . . .
C3 C -0.4974(4) 1.0339(6) -0.07207(18) 0.0271(17) Uani 1 1 d . . . . .
H3 H -0.535764 1.007251 -0.082874 0.032 Uiso 1 1 calc R . . . .
C4 C -0.4915(4) 0.9042(6) -0.03115(17) 0.0216(15) Uani 1 1 d . . . . .
C5 C -0.5493(4) 0.8538(6) -0.04175(17) 0.0241(16) Uani 1 1 d . . . . .
H5 H -0.577698 0.884184 -0.057145 0.029 Uiso 1 1 calc R . . . .
C6 C -0.5650(4) 0.7589(6) -0.02961(17) 0.0228(16) Uani 1 1 d . . . . .
C7 C -0.5266(4) 0.7147(6) -0.00643(18) 0.0257(17) Uani 1 1 d . . . . .
H7 H -0.537261 0.648919 0.001603 0.031 Uiso 1 1 calc R . . . .
C8 C -0.4720(4) 0.7699(6) 0.00460(16) 0.0201(15) Uani 1 1 d . . . . .
C9 C -0.4524(3) 0.8645(5) -0.00725(17) 0.0198(15) Uani 1 1 d . . . . .
H9 H -0.413883 0.899907 0.000728 0.024 Uiso 1 1 calc R . . . .
C10 C -0.3668(4) 0.7138(6) 0.03147(17) 0.0216(15) Uani 1 1 d . . . . .
H10A H -0.335942 0.740353 0.017862 0.026 Uiso 1 1 calc R . . . .
C11 C -0.4601(4) 0.6749(6) 0.05316(17) 0.0233(16) Uani 1 1 d . . . . .
H11 H -0.506075 0.669750 0.056990 0.028 Uiso 1 1 calc R . . . .
C12 C -0.4092(4) 0.6365(6) 0.07018(17) 0.0247(16) Uani 1 1 d . . . . .
H12A H -0.412067 0.599165 0.088566 0.030 Uiso 1 1 calc R . . . .
C13 C -0.6292(4) 0.6944(6) -0.07306(18) 0.0258(17) Uani 1 1 d . . . . .
H13 H -0.605038 0.731546 -0.087409 0.031 Uiso 1 1 calc R . . . .
C14 C -0.6996(4) 0.5913(7) -0.05302(19) 0.0326(19) Uani 1 1 d . . . . .
H14 H -0.734861 0.543079 -0.051159 0.039 Uiso 1 1 calc R . . . .
C15 C -0.6626(4) 0.6338(7) -0.02983(18) 0.0326(19) Uani 1 1 d . . . . .
H15 H -0.665928 0.620832 -0.008831 0.039 Uiso 1 1 calc R . . . .
C16 C 0.0512(3) 0.2292(5) 0.19030(14) 0.0123(13) Uani 1 1 d . . . . .
H16 H 0.034882 0.285305 0.178183 0.015 Uiso 1 1 calc R . . . .
C17 C 0.0902(3) 0.1529(5) 0.18073(15) 0.0126(13) Uani 1 1 d . . . . .
H17 H 0.106284 0.144716 0.161057 0.015 Uiso 1 1 calc R . . . .
C18 C 0.0701(3) 0.1277(5) 0.22872(14) 0.0114(13) Uani 1 1 d . . . . .
H18 H 0.070094 0.097714 0.248326 0.014 Uiso 1 1 calc R . . . .
C19 C 0.1447(3) -0.0014(5) 0.20686(14) 0.0101(12) Uani 1 1 d . . . . .
C20 C 0.1161(3) -0.0977(5) 0.20433(14) 0.0125(13) Uani 1 1 d . . . . .
H20 H 0.069140 -0.106047 0.201996 0.015 Uiso 1 1 calc R . . . .
C21 C 0.1589(3) -0.1824(5) 0.20534(14) 0.0116(13) Uani 1 1 d . . . . .
C22 C 0.2273(3) -0.1722(5) 0.20852(14) 0.0125(13) Uani 1 1 d . . . . .
H22 H 0.255679 -0.231028 0.208267 0.015 Uiso 1 1 calc R . . . .
C23 C 0.2534(3) -0.0735(5) 0.21210(14) 0.0101(12) Uani 1 1 d . . . . .
C24 C 0.2129(3) 0.0128(5) 0.21128(14) 0.0115(13) Uani 1 1 d . . . . .
H24 H 0.231354 0.080238 0.213690 0.014 Uiso 1 1 calc R . . . .
C25 C 0.3652(3) -0.1337(5) 0.22989(14) 0.0110(13) Uani 1 1 d . . . . .
H25 H 0.351083 -0.198976 0.237064 0.013 Uiso 1 1 calc R . . . .
C26 C 0.4263(3) -0.0016(5) 0.21867(14) 0.0128(13) Uani 1 1 d . . . . .
H26 H 0.463899 0.042214 0.216962 0.015 Uiso 1 1 calc R . . . .
C27 C 0.3631(3) 0.0221(5) 0.20900(15) 0.0119(13) Uani 1 1 d . . . . .
H27 H 0.348321 0.083681 0.199053 0.014 Uiso 1 1 calc R . . . .
C28 C 0.0842(3) -0.3090(5) 0.18010(15) 0.0133(13) Uani 1 1 d . . . . .
H28 H 0.062233 -0.262181 0.166368 0.016 Uiso 1 1 calc R . . . .
C29 C 0.1515(3) -0.3736(5) 0.21646(16) 0.0178(14) Uani 1 1 d . . . . .
H29 H 0.184281 -0.378606 0.232662 0.021 Uiso 1 1 calc R . . . .
C30 C 0.1149(3) -0.4517(5) 0.20393(16) 0.0185(14) Uani 1 1 d . . . . .
H30 H 0.117700 -0.522658 0.209482 0.022 Uiso 1 1 calc R . . . .


_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 N1 1.987(5) 3_545 ?
Zn1 N1 1.987(5) 4_545 ?
Zn1 N4 1.993(5) 2_655 ?
Zn1 N4 1.993(5) . ?
Zn2 N8 1.997(6) . ?
Zn2 O2W 2.124(7) . ?
Zn2 O7 1.979(4) 1_545 ?
Zn2 O11 2.212(5) 3_545 ?
Zn2 O20 2.052(5) . ?
Zn3 O2 1.891(4) . ?
Zn3 O3 1.876(4) . ?
Zn3 O4 1.884(5) . ?
Zn3 O17 1.875(4) . ?
W1 W2 3.2372(4) . ?
W1 O5 1.878(4) . ?
W1 O14 1.908(4) . ?
W1 O15 1.710(4) . ?
W1 O17 2.183(4) . ?
W1 O25 2.012(4) . ?
W1 O30 1.965(4) . ?
W2 W3 3.2207(4) . ?
W2 O10 1.970(4) . ?
W2 O13 1.994(4) . ?
W2 O17 2.145(4) . ?
W2 O27 1.717(5) . ?
W2 O30 1.908(4) . ?
W2 O32 1.879(5) . ?
W3 O5 2.009(4) . ?
W3 O13 1.872(4) . ?
W3 O16 2.009(4) . ?
W3 O17 2.151(4) . ?
W3 O33 1.876(4) . ?
W3 O39 1.713(4) . ?
W4 O2 2.176(4) . ?
W4 O8 1.903(4) . ?
W4 O9 1.902(5) . ?
W4 O14 1.924(4) . ?
W4 O22 1.722(5) . ?
W4 O24 1.985(4) . ?
W5 O1 1.933(4) . ?
W5 O4 2.173(4) . ?
W5 O6 1.891(4) . ?
W5 O12 1.708(4) . ?
W5 O26 1.950(4) . ?
W5 O33 1.967(4) . ?
W6 O1 1.899(4) . ?
W6 O2 2.084(4) . ?
W6 O7 1.753(4) . ?
W6 O16 1.841(4) . ?
W6 O21 2.012(4) . ?
W6 O24 1.970(4) . ?
W7 W8 3.2389(5) . ?
W7 O3 2.169(4) . ?
W7 O18 1.921(5) . ?
W7 O23 1.946(5) . ?
W7 O32 1.929(4) . ?
W7 O37 1.728(5) . ?
W7 O38 1.902(5) . ?
W8 O3 2.146(5) . ?
W8 O9 1.953(5) . ?
W8 O11 1.749(5) . ?
W8 O23 1.919(5) . ?
W8 O25 1.847(4) . ?
W8 O31 1.988(4) . ?
W9 O4 2.139(4) . ?
W9 O10 1.869(4) . ?
W9 O18 1.924(5) . ?
W9 O20 1.756(5) . ?
W9 O26 1.918(4) . ?
W9 O28 1.970(5) . ?
W10 O4 2.174(4) . ?
W10 O6 1.991(4) . ?
W10 O28 1.935(5) . ?
W10 O29 1.955(5) . ?
W10 O34 1.868(5) . ?
W10 O35 1.719(5) . ?
W11 O2 2.208(4) . ?
W11 O8 1.967(5) . ?
W11 O19 1.924(5) . ?
W11 O21 1.925(4) . ?
W11 O29 1.893(5) . ?
W11 O36 1.714(5) . ?
W12 O3 2.188(4) . ?
W12 O19 1.890(5) . ?
W12 O31 1.899(5) . ?
W12 O34 1.983(5) . ?
W12 O38 1.980(5) . ?
W12 O40 1.709(5) . ?
N1 C16 1.392(8) . ?
N1 C18 1.329(8) . ?
N2 C17 1.386(8) . ?
N2 C18 1.344(8) . ?
N2 C19 1.440(8) . ?
N3 C23 1.434(8) . ?
N3 C25 1.353(8) . ?
N3 C27 1.388(8) . ?
N4 C25 1.329(8) . ?
N4 C26 1.393(8) . ?
N5 C21 1.437(8) . ?
N5 C28 1.327(9) . ?
N5 C29 1.391(9) . ?
N6 C28 1.327(8) . ?
N6 C30 1.375(9) . ?
N7 C6 1.422(10) . ?
N7 C13 1.322(10) . ?
N7 C15 1.397(10) . ?
N8 C13 1.303(10) . ?
N8 C14 1.383(11) . ?
N9 C8 1.427(9) . ?
N9 C10 1.334(9) . ?
N9 C11 1.382(9) . ?
N10 C10 1.309(10) . ?
N10 C12 1.371(10) . ?
N11 C1 1.361(11) . ?
N11 C3 1.355(10) . ?
N11 C4 1.434(9) . ?
N12 C1 1.361(11) . ?
N12 C2 1.377(12) . ?
C2 C3 1.305(11) . ?
C4 C5 1.392(11) . ?
C4 C9 1.384(11) . ?
C5 C6 1.381(11) . ?
C6 C7 1.375(11) . ?
C7 C8 1.375(10) . ?
C8 C9 1.395(10) . ?
C11 C12 1.333(11) . ?
C14 C15 1.351(11) . ?
C16 C17 1.342(9) . ?
C19 C20 1.372(9) . ?
C19 C24 1.386(9) . ?
C20 C21 1.391(9) . ?
C21 C22 1.381(9) . ?
C22 C23 1.385(9) . ?
C23 C24 1.380(9) . ?
C26 C27 1.352(9) . ?
C29 C30 1.351(10) . ?

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 N1 102.1(3) 3_545 4_545 ?
N1 Zn1 N4 113.1(2) 4_545 2_655 ?
N1 Zn1 N4 113.1(2) 3_545 . ?
N1 Zn1 N4 109.6(2) 3_545 2_655 ?
N1 Zn1 N4 109.6(2) 4_545 . ?
N4 Zn1 N4 109.4(3) 2_655 . ?
N8 Zn2 O2W 111.0(3) . . ?
N8 Zn2 O11 92.5(2) . 3_545 ?
N8 Zn2 O20 92.7(2) . . ?
O2W Zn2 O11 156.3(2) . 3_545 ?
O7 Zn2 N8 108.4(2) 1_545 . ?
O7 Zn2 O2W 83.7(2) 1_545 . ?
O7 Zn2 O11 91.40(19) 1_545 3_545 ?
O7 Zn2 O20 158.4(2) 1_545 . ?
O20 Zn2 O2W 84.6(2) . . ?
O20 Zn2 O11 92.10(19) . 3_545 ?
O3 Zn3 O2 109.92(19) . . ?
O3 Zn3 O4 110.3(2) . . ?
O4 Zn3 O2 110.29(19) . . ?
O17 Zn3 O2 108.12(18) . . ?
O17 Zn3 O3 109.64(19) . . ?
O17 Zn3 O4 108.49(19) . . ?
O5 W1 W2 83.97(13) . . ?
O5 W1 O14 93.63(18) . . ?
O5 W1 O17 75.59(17) . . ?
O5 W1 O25 160.81(18) . . ?
O5 W1 O30 91.46(18) . . ?
O14 W1 W2 128.33(13) . . ?
O14 W1 O17 88.18(17) . . ?
O14 W1 O25 83.02(17) . . ?
O14 W1 O30 159.47(18) . . ?
O15 W1 W2 132.20(15) . . ?
O15 W1 O5 101.3(2) . . ?
O15 W1 O14 98.99(19) . . ?
O15 W1 O17 172.41(19) . . ?
O15 W1 O25 97.9(2) . . ?
O15 W1 O30 99.5(2) . . ?
O17 W1 W2 41.15(11) . . ?
O25 W1 W2 83.40(13) . . ?
O25 W1 O17 85.40(17) . . ?
O30 W1 W2 32.74(13) . . ?
O30 W1 O17 73.86(17) . . ?
O30 W1 O25 85.66(18) . . ?
W3 W2 W1 60.433(9) . . ?
O10 W2 W1 127.26(13) . . ?
O10 W2 W3 82.77(13) . . ?
O10 W2 O13 85.50(18) . . ?
O10 W2 O17 85.27(17) . . ?
O13 W2 W1 81.93(12) . . ?
O13 W2 W3 32.42(12) . . ?
O13 W2 O17 73.87(17) . . ?
O17 W2 W1 42.04(11) . . ?
O17 W2 W3 41.51(11) . . ?
O27 W2 W1 132.35(15) . . ?
O27 W2 W3 127.46(16) . . ?
O27 W2 O10 99.6(2) . . ?
O27 W2 O13 95.1(2) . . ?
O27 W2 O17 167.66(19) . . ?
O27 W2 O30 99.1(2) . . ?
O27 W2 O32 102.5(2) . . ?
O30 W2 W1 33.85(13) . . ?
O30 W2 W3 83.69(13) . . ?
O30 W2 O10 161.11(18) . . ?
O30 W2 O13 90.10(18) . . ?
O30 W2 O17 75.86(17) . . ?
O32 W2 W1 90.73(14) . . ?
O32 W2 W3 129.85(13) . . ?
O32 W2 O10 85.33(19) . . ?
O32 W2 O13 161.28(18) . . ?
O32 W2 O17 89.13(18) . . ?
O32 W2 O30 93.33(19) . . ?
O5 W3 W2 82.54(12) . . ?
O5 W3 O16 83.70(17) . . ?
O5 W3 O17 73.80(16) . . ?
O13 W3 W2 34.82(13) . . ?
O13 W3 O5 90.66(18) . . ?
O13 W3 O16 161.35(18) . . ?
O13 W3 O17 76.14(17) . . ?
O13 W3 O33 95.60(18) . . ?
O16 W3 W2 126.56(12) . . ?
O16 W3 O17 85.21(16) . . ?
O17 W3 W2 41.38(11) . . ?
O33 W3 W2 91.92(13) . . ?
O33 W3 O5 160.18(18) . . ?
O33 W3 O16 84.42(18) . . ?
O33 W3 O17 89.44(18) . . ?
O39 W3 W2 134.54(14) . . ?
O39 W3 O5 94.60(19) . . ?
O39 W3 O13 100.32(19) . . ?
O39 W3 O16 97.85(19) . . ?
O39 W3 O17 167.68(19) . . ?
O39 W3 O33 102.7(2) . . ?
O8 W4 O2 75.11(17) . . ?
O8 W4 O14 159.78(18) . . ?
O8 W4 O24 89.66(18) . . ?
O9 W4 O2 90.73(18) . . ?
O9 W4 O8 91.68(19) . . ?
O9 W4 O14 85.60(18) . . ?
O9 W4 O24 162.16(19) . . ?
O14 W4 O2 84.88(17) . . ?
O14 W4 O24 87.01(17) . . ?
O22 W4 O2 167.29(19) . . ?
O22 W4 O8 100.1(2) . . ?
O22 W4 O9 101.3(2) . . ?
O22 W4 O14 100.1(2) . . ?
O22 W4 O24 96.0(2) . . ?
O24 W4 O2 72.44(16) . . ?
O1 W5 O4 88.49(18) . . ?
O1 W5 O26 160.51(19) . . ?
O1 W5 O33 83.29(18) . . ?
O6 W5 O1 91.30(19) . . ?
O6 W5 O4 75.03(17) . . ?
O6 W5 O26 91.24(19) . . ?
O6 W5 O33 160.63(19) . . ?
O12 W5 O1 101.8(2) . . ?
O12 W5 O4 167.82(19) . . ?
O12 W5 O6 98.1(2) . . ?
O12 W5 O26 96.9(2) . . ?
O12 W5 O33 101.3(2) . . ?
O26 W5 O4 73.54(17) . . ?
O26 W5 O33 87.97(18) . . ?
O33 W5 O4 86.21(17) . . ?
O1 W6 O2 89.56(18) . . ?
O1 W6 O21 87.08(18) . . ?
O1 W6 O24 164.31(18) . . ?
O7 W6 O1 101.1(2) . . ?
O7 W6 O2 163.05(19) . . ?
O7 W6 O16 102.7(2) . . ?
O7 W6 O21 93.30(19) . . ?
O7 W6 O24 93.85(19) . . ?
O16 W6 O1 89.04(18) . . ?
O16 W6 O2 90.48(17) . . ?
O16 W6 O21 163.95(18) . . ?
O16 W6 O24 92.40(18) . . ?
O21 W6 O2 73.93(17) . . ?
O24 W6 O2 74.80(17) . . ?
O24 W6 O21 87.25(18) . . ?
O3 W7 W8 41.08(12) . . ?
O18 W7 W8 129.44(14) . . ?
O18 W7 O3 89.07(18) . . ?
O18 W7 O23 161.87(19) . . ?
O18 W7 O32 84.34(19) . . ?
O23 W7 W8 32.82(13) . . ?
O23 W7 O3 73.74(18) . . ?
O32 W7 W8 84.51(13) . . ?
O32 W7 O3 86.32(17) . . ?
O32 W7 O23 88.76(19) . . ?
O37 W7 W8 131.92(17) . . ?
O37 W7 O3 169.8(2) . . ?
O37 W7 O18 98.6(2) . . ?
O37 W7 O23 99.2(2) . . ?
O37 W7 O32 101.0(2) . . ?
O37 W7 O38 98.5(2) . . ?
O38 W7 W8 84.21(15) . . ?
O38 W7 O3 74.61(18) . . ?
O38 W7 O18 90.5(2) . . ?
O38 W7 O23 90.4(2) . . ?
O38 W7 O32 160.33(19) . . ?
O3 W8 W7 41.62(12) . . ?
O9 W8 W7 128.68(14) . . ?
O9 W8 O3 87.13(18) . . ?
O9 W8 O31 86.37(18) . . ?
O11 W8 W7 132.05(16) . . ?
O11 W8 O3 168.14(19) . . ?
O11 W8 O9 98.8(2) . . ?
O11 W8 O23 98.9(2) . . ?
O11 W8 O25 102.2(2) . . ?
O11 W8 O31 96.3(2) . . ?
O23 W8 W7 33.33(14) . . ?
O23 W8 O3 74.79(18) . . ?
O23 W8 O9 161.9(2) . . ?
O23 W8 O31 87.88(19) . . ?
O25 W8 W7 89.30(14) . . ?
O25 W8 O3 88.43(18) . . ?
O25 W8 O9 85.95(18) . . ?
O25 W8 O23 94.08(19) . . ?
O25 W8 O31 160.86(19) . . ?
O31 W8 W7 81.90(14) . . ?
O31 W8 O3 73.70(18) . . ?
O10 W9 O4 88.32(18) . . ?
O10 W9 O18 86.18(19) . . ?
O10 W9 O26 92.60(19) . . ?
O10 W9 O28 161.33(19) . . ?
O18 W9 O4 86.45(18) . . ?
O18 W9 O28 87.1(2) . . ?
O20 W9 O4 169.5(2) . . ?
O20 W9 O10 100.3(2) . . ?
O20 W9 O18 100.1(2) . . ?
O20 W9 O26 98.4(2) . . ?
O20 W9 O28 98.0(2) . . ?
O26 W9 O4 74.96(18) . . ?
O26 W9 O18 161.4(2) . . ?
O26 W9 O28 88.25(19) . . ?
O28 W9 O4 73.89(18) . . ?
O6 W10 O4 73.13(17) . . ?
O28 W10 O4 73.76(17) . . ?
O28 W10 O6 88.93(19) . . ?
O28 W10 O29 159.84(18) . . ?
O29 W10 O4 86.10(17) . . ?
O29 W10 O6 85.83(18) . . ?
O34 W10 O4 89.18(18) . . ?
O34 W10 O6 160.51(19) . . ?
O34 W10 O28 94.0(2) . . ?
O34 W10 O29 84.8(2) . . ?
O35 W10 O4 165.2(2) . . ?
O35 W10 O6 94.9(2) . . ?
O35 W10 O28 97.9(2) . . ?
O35 W10 O29 102.0(2) . . ?
O35 W10 O34 103.7(2) . . ?
O8 W11 O2 73.17(17) . . ?
O19 W11 O2 88.65(17) . . ?
O19 W11 O8 86.88(19) . . ?
O19 W11 O21 161.34(18) . . ?
O21 W11 O2 72.81(17) . . ?
O21 W11 O8 89.72(18) . . ?
O29 W11 O2 87.33(17) . . ?
O29 W11 O8 159.32(18) . . ?
O29 W11 O19 85.79(19) . . ?
O29 W11 O21 91.07(18) . . ?
O36 W11 O2 167.3(2) . . ?
O36 W11 O8 99.7(2) . . ?
O36 W11 O19 101.6(2) . . ?
O36 W11 O21 97.1(2) . . ?
O36 W11 O29 100.7(2) . . ?
O19 W12 O3 88.79(18) . . ?
O19 W12 O31 93.7(2) . . ?
O19 W12 O34 84.9(2) . . ?
O19 W12 O38 158.92(19) . . ?
O31 W12 O3 74.40(18) . . ?
O31 W12 O34 160.14(19) . . ?
O31 W12 O38 91.0(2) . . ?
O34 W12 O3 85.75(18) . . ?
O38 W12 O3 72.71(17) . . ?
O38 W12 O34 83.77(19) . . ?
O40 W12 O3 167.7(2) . . ?
O40 W12 O19 102.6(2) . . ?
O40 W12 O31 99.8(2) . . ?
O40 W12 O34 99.8(2) . . ?
O40 W12 O38 96.8(2) . . ?
C16 N1 Zn1 129.9(4) . 3_455 ?
C18 N1 Zn1 123.3(4) . 3_455 ?
C18 N1 C16 105.4(5) . . ?
C17 N2 C19 126.7(5) . . ?
C18 N2 C17 107.8(5) . . ?
C18 N2 C19 125.4(5) . . ?
C25 N3 C23 124.3(5) . . ?
C25 N3 C27 107.8(5) . . ?
C27 N3 C23 127.9(5) . . ?
C25 N4 Zn1 119.9(4) . . ?
C25 N4 C26 106.0(5) . . ?
C26 N4 Zn1 134.1(4) . . ?
C28 N5 C21 124.7(6) . . ?
C28 N5 C29 108.7(5) . . ?
C29 N5 C21 126.5(6) . . ?
C28 N6 C30 108.8(6) . . ?
C13 N7 C6 122.7(6) . . ?
C13 N7 C15 108.2(7) . . ?
C15 N7 C6 128.7(6) . . ?
C13 N8 Zn2 111.8(5) . . ?
C13 N8 C14 107.3(6) . . ?
C14 N8 Zn2 140.9(6) . . ?
C10 N9 C8 127.7(6) . . ?
C10 N9 C11 108.6(6) . . ?
C11 N9 C8 123.6(6) . . ?
C10 N10 C12 109.8(6) . . ?
C1 N11 C4 126.4(7) . . ?
C3 N11 C1 108.7(7) . . ?
C3 N11 C4 124.2(7) . . ?
C1 N12 C2 106.8(8) . . ?
W6 O1 W5 150.7(3) . . ?
Zn3 O2 W4 119.3(2) . . ?
Zn3 O2 W6 119.3(2) . . ?
Zn3 O2 W11 117.2(2) . . ?
W4 O2 W11 96.32(17) . . ?
W6 O2 W4 100.57(17) . . ?
W6 O2 W11 99.89(17) . . ?
Zn3 O3 W7 118.7(2) . . ?
Zn3 O3 W8 120.9(2) . . ?
Zn3 O3 W12 119.7(2) . . ?
W7 O3 W12 97.55(17) . . ?
W8 O3 W7 97.30(18) . . ?
W8 O3 W12 97.65(18) . . ?
Zn3 O4 W5 120.2(2) . . ?
Zn3 O4 W9 119.9(2) . . ?
Zn3 O4 W10 118.5(2) . . ?
W5 O4 W10 97.36(17) . . ?
W9 O4 W5 97.49(18) . . ?
W9 O4 W10 98.53(17) . . ?
W1 O5 W3 113.4(2) . . ?
W5 O6 W10 114.5(2) . . ?
W6 O7 Zn2 147.8(3) . 1_565 ?
W4 O8 W11 115.2(2) . . ?
W4 O9 W8 150.2(3) . . ?
W9 O10 W2 151.4(3) . . ?
W8 O11 Zn2 164.1(3) . 3_455 ?
W3 O13 W2 112.8(2) . . ?
W1 O14 W4 154.7(2) . . ?
W6 O16 W3 148.8(2) . . ?
Zn3 O17 W1 119.6(2) . . ?
Zn3 O17 W2 119.8(2) . . ?
Zn3 O17 W3 120.9(2) . . ?
W2 O17 W1 96.81(16) . . ?
W2 O17 W3 97.12(17) . . ?
W3 O17 W1 97.16(16) . . ?
W7 O18 W9 152.2(3) . . ?
W12 O19 W11 152.5(3) . . ?
W9 O20 Zn2 151.7(3) . . ?
W11 O21 W6 113.1(2) . . ?
W8 O23 W7 113.9(2) . . ?
W6 O24 W4 112.0(2) . . ?
W8 O25 W1 153.4(2) . . ?
W9 O26 W5 113.9(2) . . ?
W10 O28 W9 113.6(2) . . ?
W11 O29 W10 152.8(2) . . ?
W2 O30 W1 113.4(2) . . ?
W12 O31 W8 114.1(2) . . ?
W2 O32 W7 154.0(3) . . ?
W3 O33 W5 154.9(3) . . ?
W10 O34 W12 152.9(3) . . ?
W7 O38 W12 115.1(2) . . ?
N11 C1 N12 106.9(8) . . ?
C3 C2 N12 109.6(7) . . ?
C2 C3 N11 108.1(8) . . ?
C5 C4 N11 120.3(7) . . ?
C9 C4 N11 118.8(7) . . ?
C9 C4 C5 121.0(7) . . ?
C6 C5 C4 119.2(7) . . ?
C5 C6 N7 118.9(7) . . ?
C7 C6 N7 118.8(7) . . ?
C7 C6 C5 122.0(7) . . ?
C6 C7 C8 117.0(7) . . ?
C7 C8 N9 116.5(6) . . ?
C7 C8 C9 123.9(7) . . ?
C9 C8 N9 119.6(6) . . ?
C4 C9 C8 116.9(7) . . ?
N10 C10 N9 107.7(6) . . ?
C12 C11 N9 106.8(7) . . ?
C11 C12 N10 107.1(7) . . ?
N8 C13 N7 110.7(7) . . ?
C15 C14 N8 108.6(7) . . ?
C14 C15 N7 105.2(7) . . ?
C17 C16 N1 110.1(5) . . ?
C16 C17 N2 105.9(6) . . ?
N1 C18 N2 110.8(6) . . ?
C20 C19 N2 118.8(5) . . ?
C20 C19 C24 122.6(6) . . ?
C24 C19 N2 118.6(6) . . ?
C19 C20 C21 117.2(6) . . ?
C20 C21 N5 119.2(6) . . ?
C22 C21 N5 118.2(6) . . ?
C22 C21 C20 122.5(6) . . ?
C21 C22 C23 117.9(6) . . ?
C22 C23 N3 118.6(5) . . ?
C24 C23 N3 119.8(5) . . ?
C24 C23 C22 121.6(6) . . ?
C23 C24 C19 118.2(6) . . ?
N4 C25 N3 110.5(5) . . ?
C27 C26 N4 109.7(6) . . ?
C26 C27 N3 106.0(5) . . ?
N6 C28 N5 108.7(6) . . ?
C30 C29 N5 106.3(6) . . ?
C29 C30 N6 107.5(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.182
_oxdiff_exptl_absorpt_empirical_full_min 0.474

# start Validation Reply Form
_vrf_PLAT972_l                   
;
PROBLEM: Check Calcd Resid. Dens.  0.52Ang From Zn2            -2.74 eA-3  
PROBLEM: Check Calcd Resid. Dens.  0.29Ang From Zn2            -2.70 eA-3 
PROBLEM: Check Calcd Resid. Dens.  0.37Ang From Zn2            -2.68 eA-3 
PROBLEM: Check Calcd Resid. Dens.  0.54Ang From Zn2            -2.52 eA-3 
RESPONSE: This is caused by unaccounted for twinning of heavy atoms.
;
_vrf_PLAT306_l                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check
RESPONSE: The guest molecules are dissociative and can not be loacted 
on difference-map plots.
;
_vrf_PLAT975_l                   
;
PROBLEM: Check Calcd Resid. Dens.  0.91Ang From O2W     .       1.51 eA-3  
RESPONSE: This is caused by the missing hydrogen atom but can not 
find the proper difference density map.
;

# end Validation Reply Form
