# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_hl-4_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2h4syd
_database_code_depnum_ccdc_archive 'CCDC 2298524'
loop_
_audit_author_name
_audit_author_address
'Li Huang'
;northeast normal university
China
;
_audit_update_record             
;
2023-09-30 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
_audit_creation_date             2023-07-18
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O44 W12 Zn1, C78 H60 N6 O14 Zn3, 6(O)'
_chemical_formula_sum            'C78 H60 N6 O64 W12 Zn4'
_chemical_formula_weight         4573.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn W C N O H'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.9542(4)
_cell_length_b                   17.9542(4)
_cell_length_c                   27.4233(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7655.7(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    10580
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.0350
_cell_measurement_theta_min      2.0710
_shelx_estimated_absorpt_T_max   0.390
_shelx_estimated_absorpt_T_min   0.205
_exptl_absorpt_coefficient_mu    14.490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.976
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6270
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            21341
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.418
_diffrn_reflns_theta_min         2.228
_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 0.999
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  41.00   0.50    2.00    --   -9.26  81.00  18.00  158
  2  ω    -12.00  17.00   0.50    2.00    --   -9.26 -99.00 120.00   58
  3  ω     23.00  64.00   0.50    2.00    --   -9.26  57.00  60.00   82
  4  ω    -36.00  21.00   0.50    2.00    --   -9.26 -81.00-104.00  114
  5  ω     -4.00  28.00   0.50    2.00    --   10.12 -81.00-104.00   64
  6  ω     -3.00  48.00   0.50    2.00    --   10.12 -99.00-180.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0366940000
_diffrn_orient_matrix_UB_12      0.0235484000
_diffrn_orient_matrix_UB_13      -0.0150052000
_diffrn_orient_matrix_UB_21      -0.0271334333
_diffrn_orient_matrix_UB_22      -0.0077272667
_diffrn_orient_matrix_UB_23      -0.0204346667
_diffrn_orient_matrix_UB_31      -0.0008702000
_diffrn_orient_matrix_UB_32      0.0382670000
_diffrn_orient_matrix_UB_33      0.0051189000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3334
_reflns_number_total             4404
_reflns_odcompleteness_completeness 96.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         2.982
_refine_diff_density_min         -7.753
_refine_diff_density_rms         0.313
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4404
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.046
_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)+(0.0996P)²+309.1270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1822
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim
Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(O1W) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq,
Uanis(O2W) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(N1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.10795(3) 0.12052(3) 0.39321(2) 0.04542(19) Uani 1 1 d . . . . .
W2 W 0.22593(3) 0.13816(3) 0.50185(2) 0.04592(19) Uani 1 1 d . . . . .
Zn1 Zn 0.000000 0.000000 0.500000 0.0766(13) Uani 1 6 d S T P . .
O3 O 0.1565(8) 0.1768(8) 0.3423(4) 0.077(3) Uani 1 1 d . U . . .
O4 O 0.0900(7) 0.0108(7) 0.3773(5) 0.080(3) Uani 1 1 d . U . . .
O5 O 0.2014(8) 0.1392(8) 0.4328(4) 0.073(3) Uani 1 1 d . U . . .
O6 O 0.3354(6) 0.2023(7) 0.5044(4) 0.069(3) Uani 1 1 d . U . . .
O7 O 0.1887(7) 0.2196(8) 0.5116(4) 0.070(3) Uani 1 1 d . U . . .
O8 O 0.2031(8) 0.1058(6) 0.5692(4) 0.076(3) Uani 1 1 d . U . . .
O1 O 0.000000 0.000000 0.4443(9) 0.092(6) Uani 1 3 d S TU P . .
O2 O 0.0757(8) 0.0876(9) 0.4820(5) 0.083(3) Uani 1 1 d . U . . .
Zn2 Zn 0.333333 0.666667 0.666667 0.112(2) Uani 1 6 d S T P . .
Zn3 Zn 0.333333 0.666667 0.79578(14) 0.127(2) Uani 1 3 d S T P . .
O1W O 0.333333 0.666667 0.873(2) 0.239(18) Uani 1 3 d S TU P . .
O9 O 0.3285(10) 0.5561(11) 0.7800(5) 0.104(4) Uani 1 1 d . U . . .
O10 O 0.2670(10) 0.5621(10) 0.7121(5) 0.095(4) Uani 1 1 d . U . . .
N1 N 0.3265(8) 0.3724(9) 0.5768(4) 0.067(3) Uani 1 1 d . U . . .
C1 C 0.3970(12) 0.3728(11) 0.5821(7) 0.076(4) Uani 1 1 d . U . . .
H1 H 0.401275 0.337901 0.606746 0.092 Uiso 1 1 calc R U . . .
C2 C 0.4673(13) 0.4221(11) 0.5532(7) 0.077(5) Uani 1 1 d . U . . .
H2 H 0.519372 0.421659 0.558396 0.093 Uiso 1 1 calc R U . . .
C3 C 0.4623(9) 0.4724(9) 0.5165(4) 0.054(3) Uani 1 1 d . U . . .
C4 C 0.3869(10) 0.4711(11) 0.5120(6) 0.071(4) Uani 1 1 d . U . . .
H4 H 0.380621 0.504887 0.487405 0.085 Uiso 1 1 calc R U . . .
C5 C 0.3175(11) 0.4209(11) 0.5430(6) 0.072(4) Uani 1 1 d . U . . .
H5 H 0.264995 0.421279 0.540084 0.086 Uiso 1 1 calc R U . . .
C6 C 0.2490(11) 0.3123(13) 0.6084(6) 0.080(5) Uani 1 1 d . U . . .
H6A H 0.197934 0.316241 0.598724 0.096 Uiso 1 1 calc R U . . .
H6B H 0.235427 0.251997 0.604214 0.096 Uiso 1 1 calc R U . . .
C7 C 0.2726(9) 0.3403(11) 0.6610(6) 0.066(4) Uani 1 1 d . U . . .
C8 C 0.2949(11) 0.2981(12) 0.6925(6) 0.074(4) Uani 1 1 d . U . . .
H8 H 0.292826 0.246381 0.682634 0.089 Uiso 1 1 calc R U . . .
C9 C 0.3222(10) 0.3304(13) 0.7413(7) 0.075(4) Uani 1 1 d . U . . .
H9 H 0.339634 0.301279 0.763457 0.090 Uiso 1 1 calc R U . . .
C10 C 0.3224(9) 0.4021(12) 0.7547(6) 0.072(4) Uani 1 1 d . U . . .
H10 H 0.340660 0.423336 0.786840 0.086 Uiso 1 1 calc R U . . .
C11 C 0.2977(11) 0.4463(12) 0.7245(6) 0.073(4) Uani 1 1 d . U . . .
C12 C 0.2694(10) 0.4146(11) 0.6757(6) 0.071(4) Uani 1 1 d . U . . .
H12 H 0.249417 0.442356 0.654177 0.085 Uiso 1 1 calc R U . . .
C13 C 0.2963(14) 0.5272(15) 0.7390(8) 0.091(6) Uani 1 1 d . U . . .
O2W O 0.3229(18) 0.7742(18) 0.9306(10) 0.178(10) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O3 1.687(10) . ?
W1 O4 1.882(11) . ?
W1 O4 1.924(11) 2 ?
W1 O5 1.881(11) . ?
W1 O8 1.892(10) 12_556 ?
W1 O1 2.492(14) 3 ?
W1 O1 2.492(14) . ?
W1 O1 2.492(14) 2 ?
W1 O2 2.504(14) . ?
W2 O5 1.947(12) . ?
W2 O6 1.712(10) . ?
W2 O7 1.908(10) 11_556 ?
W2 O7 1.905(10) . ?
W2 O8 1.919(11) . ?
W2 O2 2.439(13) . ?
W2 O2 2.423(13) 11_556 ?
Zn1 O1 1.53(3) 3 ?
Zn1 O1 1.53(3) 10_556 ?
Zn1 O1 1.53(3) . ?
Zn1 O1 1.53(3) 2 ?
Zn1 O2 1.558(13) 11_556 ?
Zn1 O2 1.558(13) . ?
Zn1 O2 1.558(13) 12_556 ?
Zn1 O2 1.558(13) 2 ?
Zn1 O2 1.558(13) 10_556 ?
Zn1 O2 1.558(13) 3 ?
O1 O1 0.000000(4) 3 ?
O1 O1 0.000000(4) 2 ?
O1 O2 1.80(2) 3 ?
O1 O2 1.80(2) 2 ?
O2 O2 1.777(19) 12_556 ?
O2 O2 1.777(19) 11_556 ?
Zn2 O10 2.064(15) 14_456 ?
Zn2 O10 2.064(15) 15_556 ?
Zn2 O10 2.064(15) 13_566 ?
Zn2 O10 2.064(15) 3_565 ?
Zn2 O10 2.064(15) . ?
Zn2 O10 2.064(15) 2_665 ?
Zn3 O1W 2.13(7) . ?
Zn3 O9 1.991(17) 2_665 ?
Zn3 O9 1.991(17) 3_565 ?
Zn3 O9 1.991(17) . ?
O9 C13 1.25(2) . ?
O10 C13 1.24(2) . ?
N1 C1 1.27(2) . ?
N1 C5 1.33(2) . ?
N1 C6 1.53(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.37(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.38(2) . ?
C3 C3 1.51(3) 10_666 ?
C3 C4 1.35(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.40(2) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.52(2) . ?
C7 C8 1.33(2) . ?
C7 C12 1.42(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.44(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.34(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.37(3) . ?
C11 C12 1.44(2) . ?
C11 C13 1.52(3) . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 W1 O4 101.6(6) . . ?
O3 W1 O4 100.6(6) . 2 ?
O3 W1 O5 102.9(6) . . ?
O3 W1 O8 101.9(6) . 12_556 ?
O3 W1 O1 158.4(7) . . ?
O3 W1 O1 158.4(7) . 2 ?
O3 W1 O1 158.4(7) . 3 ?
O3 W1 O2 159.2(6) . . ?
O4 W1 O4 88.2(7) . 2 ?
O4 W1 O8 156.2(6) . 12_556 ?
O4 W1 O1 64.5(5) . 3 ?
O4 W1 O1 64.1(5) 2 2 ?
O4 W1 O1 64.1(5) 2 3 ?
O4 W1 O1 64.5(5) . 2 ?
O4 W1 O1 64.5(5) . . ?
O4 W1 O1 64.1(5) 2 . ?
O4 W1 O2 92.8(5) 2 . ?
O4 W1 O2 94.6(6) . . ?
O5 W1 O4 156.4(6) . 2 ?
O5 W1 O4 89.5(5) . . ?
O5 W1 O8 88.7(5) . 12_556 ?
O5 W1 O1 93.9(6) . . ?
O5 W1 O1 93.9(6) . 2 ?
O5 W1 O1 93.9(6) . 3 ?
O5 W1 O2 64.0(5) . . ?
O8 W1 O4 84.2(5) 12_556 2 ?
O8 W1 O1 92.0(5) 12_556 3 ?
O8 W1 O1 92.0(5) 12_556 2 ?
O8 W1 O1 92.0(5) 12_556 . ?
O8 W1 O2 63.5(5) 12_556 . ?
O1 W1 O1 0.0 . 2 ?
O1 W1 O1 0.0 2 3 ?
O1 W1 O1 0.0 . 3 ?
O1 W1 O2 42.3(6) 3 . ?
O1 W1 O2 42.3(6) 2 . ?
O1 W1 O2 42.3(6) . . ?
O5 W2 O2 64.7(5) . . ?
O5 W2 O2 93.2(5) . 11_556 ?
O6 W2 O5 102.9(5) . . ?
O6 W2 O7 99.0(6) . 11_556 ?
O6 W2 O7 101.7(5) . . ?
O6 W2 O8 99.5(6) . . ?
O6 W2 O2 156.4(5) . 11_556 ?
O6 W2 O2 160.7(5) . . ?
O7 W2 O5 85.6(5) 11_556 . ?
O7 W2 O5 87.7(4) . . ?
O7 W2 O7 159.2(7) . 11_556 ?
O7 W2 O8 89.1(4) 11_556 . ?
O7 W2 O8 89.6(5) . . ?
O7 W2 O2 94.9(5) 11_556 . ?
O7 W2 O2 95.9(5) . 11_556 ?
O7 W2 O2 64.8(5) 11_556 11_556 ?
O7 W2 O2 64.5(5) . . ?
O8 W2 O5 157.6(6) . . ?
O8 W2 O2 94.2(5) . . ?
O8 W2 O2 64.9(5) . 11_556 ?
O2 W2 O2 42.9(6) 11_556 . ?
O1 Zn1 O1 180.0 . 10_556 ?
O1 Zn1 O1 0.000(3) . 2 ?
O1 Zn1 O1 180.0 2 10_556 ?
O1 Zn1 O1 0.000(3) 3 2 ?
O1 Zn1 O1 0.000(3) 3 . ?
O1 Zn1 O1 180.0 3 10_556 ?
O1 Zn1 O2 108.5(5) 3 11_556 ?
O1 Zn1 O2 71.5(5) . 3 ?
O1 Zn1 O2 108.5(5) 3 12_556 ?
O1 Zn1 O2 108.5(5) . 11_556 ?
O1 Zn1 O2 71.5(5) . . ?
O1 Zn1 O2 108.5(5) 2 11_556 ?
O1 Zn1 O2 108.5(5) 2 12_556 ?
O1 Zn1 O2 71.5(5) 10_556 11_556 ?
O1 Zn1 O2 108.5(5) 10_556 3 ?
O1 Zn1 O2 71.5(5) 3 2 ?
O1 Zn1 O2 108.5(5) 10_556 . ?
O1 Zn1 O2 71.5(5) . 2 ?
O1 Zn1 O2 108.5(5) . 12_556 ?
O1 Zn1 O2 71.5(5) 2 2 ?
O1 Zn1 O2 71.5(5) 3 3 ?
O1 Zn1 O2 108.5(5) 10_556 2 ?
O1 Zn1 O2 71.5(5) 2 3 ?
O1 Zn1 O2 108.5(5) 3 10_556 ?
O1 Zn1 O2 71.5(5) 3 . ?
O1 Zn1 O2 108.5(5) . 10_556 ?
O1 Zn1 O2 71.5(5) 2 . ?
O1 Zn1 O2 108.5(5) 2 10_556 ?
O1 Zn1 O2 71.5(5) 10_556 10_556 ?
O1 Zn1 O2 71.5(5) 10_556 12_556 ?
O2 Zn1 O2 69.6(5) 2 10_556 ?
O2 Zn1 O2 180.0(4) 11_556 2 ?
O2 Zn1 O2 69.6(5) 12_556 . ?
O2 Zn1 O2 110.4(5) 3 . ?
O2 Zn1 O2 110.4(5) 2 . ?
O2 Zn1 O2 69.6(5) 11_556 3 ?
O2 Zn1 O2 110.4(5) 10_556 12_556 ?
O2 Zn1 O2 110.4(5) 2 3 ?
O2 Zn1 O2 69.6(5) 11_556 . ?
O2 Zn1 O2 180.0(10) 12_556 3 ?
O2 Zn1 O2 180.0 10_556 . ?
O2 Zn1 O2 110.4(5) 11_556 12_556 ?
O2 Zn1 O2 110.4(5) 11_556 10_556 ?
O2 Zn1 O2 69.6(5) 2 12_556 ?
O2 Zn1 O2 69.6(5) 10_556 3 ?
W1 O4 W1 139.2(7) . 3 ?
W1 O5 W2 138.2(7) . . ?
W2 O7 W2 136.6(7) . 12_556 ?
W1 O8 W2 138.3(7) 11_556 . ?
W1 O1 W1 91.5(7) 2 3 ?
W1 O1 W1 91.5(7) 2 . ?
W1 O1 W1 91.5(7) 3 . ?
Zn1 O1 W1 124.2(5) . . ?
Zn1 O1 W1 124.2(5) . 3 ?
Zn1 O1 W1 124.2(5) . 2 ?
Zn1 O1 O2 55.0(8) . 2 ?
Zn1 O1 O2 55.0(8) . 3 ?
O1 O1 W1 0(10) 3 3 ?
O1 O1 W1 0(10) 2 3 ?
O1 O1 W1 0(10) 3 2 ?
O1 O1 W1 0(10) 2 2 ?
O1 O1 W1 0(8) 2 . ?
O1 O1 W1 0(8) 3 . ?
O1 O1 Zn1 0(10) 3 . ?
O1 O1 Zn1 0(10) 2 . ?
O1 O1 O1 0(10) 3 2 ?
O1 O1 O2 0(10) 3 3 ?
O1 O1 O2 0(10) 2 3 ?
O1 O1 O2 0(10) 3 2 ?
O1 O1 O2 0(10) 2 2 ?
O2 O1 W1 130.0(4) 2 3 ?
O2 O1 W1 69.2(5) 3 3 ?
O2 O1 W1 132.8(4) 3 2 ?
O2 O1 W1 130.0(4) 3 . ?
O2 O1 W1 69.2(5) 2 2 ?
O2 O1 W1 132.8(4) 2 . ?
O2 O1 O2 90.4(11) 2 3 ?
W2 O2 W1 92.6(5) 12_556 . ?
W2 O2 W1 92.7(4) . . ?
W2 O2 W2 93.6(5) 12_556 . ?
Zn1 O2 W1 121.9(7) . . ?
Zn1 O2 W2 123.3(7) . . ?
Zn1 O2 W2 124.2(7) . 12_556 ?
Zn1 O2 O2 55.2(2) . 11_556 ?
Zn1 O2 O2 55.2(2) . 12_556 ?
O2 O2 W1 128.2(9) 11_556 . ?
O2 O2 W1 131.0(9) 12_556 . ?
O2 O2 W2 68.1(7) 11_556 . ?
O2 O2 W2 131.9(11) 12_556 . ?
O2 O2 W2 134.3(11) 11_556 12_556 ?
O2 O2 W2 69.0(6) 12_556 12_556 ?
O2 O2 O2 92.1(11) 12_556 11_556 ?
O10 Zn2 O10 180.0(6) 3_565 15_556 ?
O10 Zn2 O10 92.6(6) 3_565 13_566 ?
O10 Zn2 O10 92.7(6) 2_665 15_556 ?
O10 Zn2 O10 180.0 2_665 14_456 ?
O10 Zn2 O10 92.7(6) 2_665 13_566 ?
O10 Zn2 O10 180.0 . 13_566 ?
O10 Zn2 O10 87.3(6) 14_456 13_566 ?
O10 Zn2 O10 87.4(6) 13_566 15_556 ?
O10 Zn2 O10 92.7(6) . 14_456 ?
O10 Zn2 O10 92.7(6) . 15_556 ?
O10 Zn2 O10 87.3(6) 3_565 . ?
O10 Zn2 O10 87.4(6) 14_456 15_556 ?
O10 Zn2 O10 87.3(6) 3_565 2_665 ?
O10 Zn2 O10 87.3(6) . 2_665 ?
O10 Zn2 O10 92.6(6) 3_565 14_456 ?
O9 Zn3 O1W 102.6(4) 2_665 . ?
O9 Zn3 O1W 102.6(4) 3_565 . ?
O9 Zn3 O1W 102.6(4) . . ?
O9 Zn3 O9 115.4(3) 3_565 2_665 ?
O9 Zn3 O9 115.4(3) 2_665 . ?
O9 Zn3 O9 115.4(3) 3_565 . ?
C13 O9 Zn3 112.9(16) . . ?
C13 O10 Zn2 128.3(15) . . ?
C1 N1 C5 121.4(15) . . ?
C1 N1 C6 119.4(16) . . ?
C5 N1 C6 119.2(15) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 121.9(18) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(19) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C3 122.2(18) . 10_666 ?
C4 C3 C2 116.6(14) . . ?
C4 C3 C3 121.2(17) . 10_666 ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(16) . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 118.9(16) . . ?
N1 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
N1 C6 H6A 110.2 . . ?
N1 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C7 C6 N1 107.4(13) . . ?
C7 C6 H6A 110.2 . . ?
C7 C6 H6B 110.2 . . ?
C8 C7 C6 122.8(18) . . ?
C8 C7 C12 120.9(16) . . ?
C12 C7 C6 116.3(17) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(18) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(18) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 118.4 . . ?
C9 C10 C11 123.1(17) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C12 119.1(19) . . ?
C10 C11 C13 124.2(17) . . ?
C12 C11 C13 116.7(17) . . ?
C7 C12 C11 117.4(17) . . ?
C7 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
O9 C13 C11 114(2) . . ?
O10 C13 O9 123(2) . . ?
O10 C13 C11 122.7(19) . . ?

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
O3 W1 O4 W1 -152.8(11) . . . 3 ?
O3 W1 O5 W2 155.8(10) . . . . ?
O4 W1 O4 W1 -52.4(14) 2 . . 3 ?
O4 W1 O5 W2 -102.4(10) . . . . ?
O4 W1 O5 W2 -18.2(18) 2 . . . ?
O5 W1 O4 W1 104.2(11) . . . 3 ?
O8 W1 O4 W1 19(2) 12_556 . . 3 ?
O8 W1 O5 W2 53.9(10) 12_556 . . . ?
O1 W1 O4 W1 9.6(10) . . . 3 ?
O1 W1 O4 W1 9.6(10) 3 . . 3 ?
O1 W1 O4 W1 9.6(10) 2 . . 3 ?
O1 W1 O5 W2 -38.0(10) . . . . ?
O1 W1 O5 W2 -38.0(10) 3 . . . ?
O1 W1 O5 W2 -38.0(10) 2 . . . ?
O1 Zn1 O1 W1 0(100) 3 . . 2 ?
O1 Zn1 O1 W1 0(100) 3 . . . ?
O1 Zn1 O1 W1 0(100) 2 . . 3 ?
O1 Zn1 O1 W1 0(100) 2 . . 2 ?
O1 Zn1 O1 W1 0(100) 2 . . . ?
O1 Zn1 O1 W1 0(100) 3 . . 3 ?
O1 Zn1 O1 O1 0.0 3 . . 2 ?
O1 Zn1 O1 O1 0.0 2 . . 3 ?
O1 Zn1 O1 O2 0(100) 3 . . 2 ?
O1 Zn1 O1 O2 0(100) 3 . . 3 ?
O1 Zn1 O1 O2 0(100) 2 . . 3 ?
O1 Zn1 O1 O2 0(100) 2 . . 2 ?
O1 Zn1 O2 W1 -1.7(5) 3 . . . ?
O1 Zn1 O2 W1 178.3(5) 10_556 . . . ?
O1 Zn1 O2 W1 -1.7(5) 2 . . . ?
O1 Zn1 O2 W1 -1.7(5) . . . . ?
O1 Zn1 O2 W2 59.9(8) 10_556 . . . ?
O1 Zn1 O2 W2 -120.1(8) 3 . . . ?
O1 Zn1 O2 W2 -120.1(8) 2 . . . ?
O1 Zn1 O2 W2 117.5(9) . . . 12_556 ?
O1 Zn1 O2 W2 -120.1(8) . . . . ?
O1 Zn1 O2 W2 117.5(9) 2 . . 12_556 ?
O1 Zn1 O2 W2 -62.5(9) 10_556 . . 12_556 ?
O1 Zn1 O2 W2 117.5(9) 3 . . 12_556 ?
O1 Zn1 O2 O2 118.8(7) 2 . . 12_556 ?
O1 Zn1 O2 O2 -118.8(7) 2 . . 11_556 ?
O1 Zn1 O2 O2 118.8(7) . . . 12_556 ?
O1 Zn1 O2 O2 -61.2(7) 10_556 . . 12_556 ?
O1 Zn1 O2 O2 61.2(7) 10_556 . . 11_556 ?
O1 Zn1 O2 O2 -118.8(7) 3 . . 11_556 ?
O1 Zn1 O2 O2 -118.8(7) . . . 11_556 ?
O1 Zn1 O2 O2 118.8(7) 3 . . 12_556 ?
O2 W1 O4 W1 40.3(11) . . . 3 ?
O2 W1 O5 W2 -7.0(8) . . . . ?
O2 Zn1 O1 W1 1.8(5) 2 . . 2 ?
O2 Zn1 O1 W1 -58.2(5) 12_556 . . 2 ?
O2 Zn1 O1 W1 -58.2(5) 11_556 . . . ?
O2 Zn1 O1 W1 -178.2(5) 11_556 . . 2 ?
O2 Zn1 O1 W1 -118.2(5) 3 . . . ?
O2 Zn1 O1 W1 -118.2(5) 2 . . 3 ?
O2 Zn1 O1 W1 61.8(5) 10_556 . . 2 ?
O2 Zn1 O1 W1 -58.2(5) 10_556 . . 3 ?
O2 Zn1 O1 W1 121.8(5) 2 . . . ?
O2 Zn1 O1 W1 -178.2(5) 12_556 . . 3 ?
O2 Zn1 O1 W1 121.8(5) 3 . . 2 ?
O2 Zn1 O1 W1 1.8(5) 3 . . 3 ?
O2 Zn1 O1 W1 -118.2(5) . . . 2 ?
O2 Zn1 O1 W1 121.8(5) . . . 3 ?
O2 Zn1 O1 W1 61.8(5) 11_556 . . 3 ?
O2 Zn1 O1 W1 -178.2(5) 10_556 . . . ?
O2 Zn1 O1 W1 61.8(5) 12_556 . . . ?
O2 Zn1 O1 W1 1.8(5) . . . . ?
O2 Zn1 O1 O1 0(100) . . . 3 ?
O2 Zn1 O1 O1 0.000(1) 2 . . 3 ?
O2 Zn1 O1 O1 0.000(1) 3 . . 2 ?
O2 Zn1 O1 O1 0(100) 11_556 . . 3 ?
O2 Zn1 O1 O1 0.000(1) 3 . . 3 ?
O2 Zn1 O1 O1 0(100) 11_556 . . 2 ?
O2 Zn1 O1 O1 0(100) . . . 2 ?
O2 Zn1 O1 O1 0.000(1) 2 . . 2 ?
O2 Zn1 O1 O1 0(100) 12_556 . . 3 ?
O2 Zn1 O1 O1 0.0 10_556 . . 2 ?
O2 Zn1 O1 O1 0(100) 12_556 . . 2 ?
O2 Zn1 O1 O1 0.0 10_556 . . 3 ?
O2 Zn1 O1 O2 -60.000(3) 12_556 . . 2 ?
O2 Zn1 O1 O2 180.000(4) 12_556 . . 3 ?
O2 Zn1 O1 O2 -120.000(4) 2 . . 3 ?
O2 Zn1 O1 O2 120.000(3) 3 . . 2 ?
O2 Zn1 O1 O2 60.000(4) 11_556 . . 3 ?
O2 Zn1 O1 O2 -119.999(3) . . . 2 ?
O2 Zn1 O1 O2 120.001(4) . . . 3 ?
O2 Zn1 O1 O2 -60.000(4) 10_556 . . 3 ?
O2 Zn1 O1 O2 180.000(3) 11_556 . . 2 ?
O2 Zn1 O1 O2 60.000(4) 10_556 . . 2 ?
O2 Zn1 O2 W1 -62.9(8) 2 . . . ?
O2 Zn1 O2 W1 59.5(9) 3 . . . ?
O2 Zn1 O2 W1 -120.5(9) 12_556 . . . ?
O2 Zn1 O2 W1 117.1(8) 11_556 . . . ?
O2 Zn1 O2 W2 -1.3(5) 11_556 . . . ?
O2 Zn1 O2 W2 56.2(14) 2 . . 12_556 ?
O2 Zn1 O2 W2 178.7(5) 3 . . 12_556 ?
O2 Zn1 O2 W2 178.7(5) 2 . . . ?
O2 Zn1 O2 W2 -1.3(5) 12_556 . . 12_556 ?
O2 Zn1 O2 W2 121.2(13) 12_556 . . . ?
O2 Zn1 O2 W2 -58.8(13) 3 . . . ?
O2 Zn1 O2 W2 -123.8(14) 11_556 . . 12_556 ?
O2 Zn1 O2 O2 57.6(13) 2 . . 12_556 ?
O2 Zn1 O2 O2 -57.6(13) 3 . . 11_556 ?
O2 Zn1 O2 O2 180.000(1) 2 . . 11_556 ?
O2 Zn1 O2 O2 180.000(2) 3 . . 12_556 ?
O2 Zn1 O2 O2 -122.4(13) 11_556 . . 12_556 ?
O2 Zn1 O2 O2 122.4(13) 12_556 . . 11_556 ?
Zn2 O10 C13 O9 80(3) . . . . ?
Zn2 O10 C13 C11 -99(2) . . . . ?
Zn3 O9 C13 O10 -3(3) . . . . ?
Zn3 O9 C13 C11 175.8(13) . . . . ?
N1 C1 C2 C3 -1(3) . . . . ?
N1 C6 C7 C8 -102.9(19) . . . . ?
N1 C6 C7 C12 77.5(19) . . . . ?
C1 N1 C5 C4 2(3) . . . . ?
C1 N1 C6 C7 64(2) . . . . ?
C1 C2 C3 C3 -179.8(16) . . . 10_666 ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C3 C4 C5 -179.1(16) 10_666 . . . ?
C3 C4 C5 N1 -1(3) . . . . ?
C5 N1 C1 C2 -1(3) . . . . ?
C5 N1 C6 C7 -119.0(17) . . . . ?
C6 N1 C1 C2 176.7(16) . . . . ?
C6 N1 C5 C4 -175.5(15) . . . . ?
C6 C7 C8 C9 176.0(14) . . . . ?
C6 C7 C12 C11 -175.6(14) . . . . ?
C7 C8 C9 C10 2(2) . . . . ?
C8 C7 C12 C11 5(2) . . . . ?
C8 C9 C10 C11 0(3) . . . . ?
C9 C10 C11 C12 0(3) . . . . ?
C9 C10 C11 C13 179.2(17) . . . . ?
C10 C11 C12 C7 -3(2) . . . . ?
C10 C11 C13 O9 7(3) . . . . ?
C10 C11 C13 O10 -174.0(19) . . . . ?
C12 C7 C8 C9 -4(2) . . . . ?
C12 C11 C13 O9 -174.0(17) . . . . ?
C12 C11 C13 O10 5(3) . . . . ?
C13 C11 C12 C7 178.2(15) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_DIFMN02_hl-4_auto           
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: Due to the presence of the heavy atom W1-W6 in the structure.
;
_vrf_PLAT098_hl-4_auto           
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -7.75 eA-3  
RESPONSE: Due to the presence of the heavy atom W1-W6 in the structure.
;
_vrf_PLAT306_hl-4_auto           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W Check 
RESPONSE: The solvent molecules are disordered
;
_vrf_PLAT342_hl-4_auto           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02692 Ang.  
RESPONSE: Due to the presence of the heavy atom W1-W6 in the structure.
;
_vrf_PLAT430_hl-4_auto           
;
PROBLEM: Short Inter D...A Contact  O1W      ..O2W      .       2.57 Ang.  
RESPONSE: The solvent molecules are disordered
;

# end Validation Reply Form
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.086
_oxdiff_exptl_absorpt_empirical_full_min 0.491
####################################################################### 
# 
# 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_hl4cu_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2h4zd1
_database_code_depnum_ccdc_archive 'CCDC 2298693'
loop_
_audit_author_name
_audit_author_address
'Li Huang'
;northeast normal university
China
;
_audit_update_record             
;
2023-09-30 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
_audit_creation_date             2023-07-29
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O44 W12 Zn1, C78 H60 N6 O14 Zn3, 6(O)'
_chemical_formula_sum            'C78 H60 N6 O64 W12 Zn4'
_chemical_formula_weight         4573.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn W C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.0082(3)
_cell_length_b                   18.0082(3)
_cell_length_c                   27.5563(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7739.1(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    6764
_cell_measurement_temperature    293.16
_cell_measurement_theta_max      76.3510
_cell_measurement_theta_min      3.2360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    25.906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6270
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9168
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.404
_diffrn_reflns_theta_min         3.256
_diffrn_ambient_temperature      293.16
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  89.00   0.50    0.59    --  107.95-154.00 153.00  106
  2  ω    100.00 131.00   0.50    0.59    --  107.95-154.00 153.00   62
  3  ω     36.00  94.00   0.50    0.59    --  107.95 -77.00 120.00  116
  4  ω     35.00  60.00   0.50    0.59    --  107.95 -61.00  90.00   50
  5  ω     32.00  94.00   0.50    0.15    --   48.99-121.00 -48.00  124
  6  ω     45.00  70.00   0.50    0.59    --  107.95 -61.00 -60.00   50
  7  ω     95.00 178.00   0.50    0.59    --  107.95  35.00  44.00  166
  8  ω     85.00 116.00   0.50    0.15    --   48.99 125.00   0.00   62
  9  ω     74.00 100.00   0.50    0.15    --   48.99 125.00 -60.00   52
 10  ω     75.00 116.00   0.50    0.15    --   48.99 125.00 -30.00   82
 11  ω    -96.00 -42.00   0.50    0.59    -- -105.45  77.00 -90.00  108
 12  ω   -105.00 -37.00   0.50    0.59    -- -105.45  89.00  45.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0370860000
_diffrn_orient_matrix_UB_12      -0.0974913000
_diffrn_orient_matrix_UB_13      -0.0047646000
_diffrn_orient_matrix_UB_21      0.0245314000
_diffrn_orient_matrix_UB_22      0.0111260000
_diffrn_orient_matrix_UB_23      -0.0541843000
_diffrn_orient_matrix_UB_31      0.0881183000
_diffrn_orient_matrix_UB_32      0.0111094000
_diffrn_orient_matrix_UB_33      0.0131075000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                3115
_reflns_number_total             3458
_reflns_odcompleteness_completeness 99.29
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.513
_refine_diff_density_min         -6.722
_refine_diff_density_rms         0.321
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3458
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.068
_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)+(0.1250P)²+154.8803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.1934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8)
\\sim Ueq, Uanis(O1W) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq,
Uanis(O2W) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(N1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.34664(4) 0.55945(4) 0.06044(2) 0.0555(2) Uani 1 1 d . . . . .
W2 W 0.47119(4) 0.57927(4) 0.16491(2) 0.0557(2) Uani 1 1 d . . . . .
Zn1 Zn 0.333333 0.666667 0.166667 0.0761(12) Uani 1 6 d S T P . .
O1 O 0.333333 0.666667 0.1099(9) 0.098(5) Uani 1 3 d S TU P A 1
O2 O 0.3455(8) 0.5924(7) 0.1476(4) 0.086(3) Uani 1 1 d . U . B 2
O3 O 0.3538(8) 0.5104(8) 0.0102(4) 0.089(3) Uani 1 1 d . U . . .
O4 O 0.2550(7) 0.5763(7) 0.0460(5) 0.089(3) Uani 1 1 d . U . . .
O5 O 0.4387(6) 0.5693(8) 0.0978(4) 0.085(3) Uani 1 1 d . U . . .
O6 O 0.5345(8) 0.5341(8) 0.1625(4) 0.084(3) Uani 1 1 d . U . . .
O7 O 0.3642(6) 0.4776(8) 0.1782(4) 0.086(3) Uani 1 1 d . U . . .
O8 O 0.4724(8) 0.6051(6) 0.2331(4) 0.084(3) Uani 1 1 d . U . . .
Zn2 Zn 0.666667 0.333333 0.333333 0.107(2) Uani 1 6 d S T P . .
Zn3 Zn 0.666667 0.333333 0.46058(14) 0.1202(18) Uani 1 3 d S T P . .
O1W O 0.666667 0.333333 0.538(2) 0.231(17) Uani 1 3 d S TU P . .
O9 O 0.5593(10) 0.3368(10) 0.4459(5) 0.107(4) Uani 1 1 d . U . . .
O10 O 0.6262(9) 0.3991(9) 0.3773(5) 0.100(4) Uani 1 1 d . U . . .
N1 N 0.3791(10) 0.3388(8) 0.2437(4) 0.076(3) Uani 1 1 d . U . . .
C1 C 0.3077(14) 0.2694(14) 0.2482(7) 0.100(5) Uani 1 1 d . U . . .
H1 H 0.268256 0.267187 0.270776 0.120 Uiso 1 1 calc R U . . .
C2 C 0.2863(15) 0.1956(14) 0.2203(8) 0.102(5) Uani 1 1 d . U . . .
H2 H 0.236338 0.143773 0.225885 0.123 Uiso 1 1 calc R U . . .
C3 C 0.3441(10) 0.2043(9) 0.1836(5) 0.067(3) Uani 1 1 d . U . . .
C4 C 0.4178(12) 0.2786(10) 0.1785(6) 0.083(4) Uani 1 1 d . U . . .
H4 H 0.456754 0.284781 0.154450 0.100 Uiso 1 1 calc R U . . .
C5 C 0.4356(13) 0.3468(12) 0.2096(6) 0.091(5) Uani 1 1 d . U . . .
H5 H 0.487097 0.398110 0.206636 0.109 Uiso 1 1 calc R U . . .
C6 C 0.3966(15) 0.4186(12) 0.2752(6) 0.093(5) Uani 1 1 d . U . . .
H6A H 0.449516 0.469027 0.265328 0.112 Uiso 1 1 calc R U . . .
H6B H 0.349913 0.430503 0.272218 0.112 Uiso 1 1 calc R U . . .
C7 C 0.4035(12) 0.3932(10) 0.3271(5) 0.079(4) Uani 1 1 d . U . . .
C8 C 0.3377(13) 0.3708(12) 0.3589(7) 0.095(5) Uani 1 1 d . U . . .
H8 H 0.289453 0.373011 0.348962 0.114 Uiso 1 1 calc R U . . .
C9 C 0.3414(13) 0.3439(11) 0.4076(7) 0.090(5) Uani 1 1 d . U . . .
H9 H 0.296265 0.328046 0.429211 0.108 Uiso 1 1 calc R U . . .
C10 C 0.4130(11) 0.3424(9) 0.4209(6) 0.080(4) Uani 1 1 d . U . . .
H10 H 0.415820 0.323441 0.451833 0.096 Uiso 1 1 calc R U . . .
C11 C 0.4819(11) 0.3679(10) 0.3902(5) 0.076(4) Uani 1 1 d . U . . .
C12 C 0.4785(12) 0.3952(10) 0.3426(6) 0.079(4) Uani 1 1 d . U . . .
H12 H 0.525326 0.414126 0.321928 0.095 Uiso 1 1 calc R U . . .
C13 C 0.5629(14) 0.3669(13) 0.4057(7) 0.095(5) Uani 1 1 d . U . . .
O2W O 0.559(2) 0.2162(19) 0.5971(12) 0.221(13) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1 2.471(13) . ?
W1 O2 2.475(12) . ?
W1 O3 1.681(10) . ?
W1 O4 1.864(11) . ?
W1 O4 1.928(11) 2_665 ?
W1 O5 1.882(10) . ?
W1 O8 1.892(11) 14_455 ?
W2 O2 2.438(13) . ?
W2 O2 2.463(11) 15 ?
W2 O5 1.922(10) . ?
W2 O6 1.701(9) . ?
W2 O7 1.910(10) 15 ?
W2 O7 1.915(10) . ?
W2 O8 1.934(11) . ?
Zn1 O1 1.56(2) . ?
Zn1 O1 1.56(2) 13_565 ?
Zn1 O2 1.551(13) 15 ?
Zn1 O2 1.552(13) . ?
Zn1 O2 1.552(13) 2_665 ?
Zn1 O2 1.552(13) 3_565 ?
Zn1 O2 1.552(13) 13_565 ?
Zn1 O2 1.552(13) 14_455 ?
O2 O2 1.800(18) 15 ?
O2 O2 1.800(18) 14_455 ?
Zn2 O10 2.066(14) 18_545 ?
Zn2 O10 2.066(14) . ?
Zn2 O10 2.066(14) 2_655 ?
Zn2 O10 2.066(14) 16_655 ?
Zn2 O10 2.066(14) 17 ?
Zn2 O10 2.066(14) 3_665 ?
Zn3 O1W 2.12(6) . ?
Zn3 O9 2.006(16) 3_665 ?
Zn3 O9 2.006(16) . ?
Zn3 O9 2.006(16) 2_655 ?
O9 C13 1.22(2) . ?
O10 C13 1.26(2) . ?
N1 C1 1.27(2) . ?
N1 C5 1.34(2) . ?
N1 C6 1.57(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.41(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.40(3) . ?
C3 C3 1.53(3) 13 ?
C3 C4 1.34(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.40(2) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.52(2) . ?
C7 C8 1.36(3) . ?
C7 C12 1.40(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.44(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.35(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.38(2) . ?
C11 C12 1.41(2) . ?
C11 C13 1.53(3) . ?
C12 H12 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
O3 W1 O1 158.0(7) . . ?
O3 W1 O2 159.5(5) . . ?
O3 W1 O4 102.5(6) . . ?
O3 W1 O4 102.3(6) . 2_665 ?
O3 W1 O5 101.8(6) . . ?
O3 W1 O8 102.6(6) . 14_455 ?
O4 W1 O1 63.3(5) . . ?
O4 W1 O1 62.6(5) 2_665 . ?
O4 W1 O2 93.1(5) . . ?
O4 W1 O2 91.2(5) 2_665 . ?
O4 W1 O4 88.7(7) . 2_665 ?
O4 W1 O5 155.6(6) . . ?
O4 W1 O8 88.5(5) . 14_455 ?
O5 W1 O1 92.9(5) . . ?
O5 W1 O2 63.9(5) . . ?
O5 W1 O4 84.2(5) . 2_665 ?
O5 W1 O8 88.3(4) . 14_455 ?
O8 W1 O1 94.1(5) 14_455 . ?
O8 W1 O2 64.2(5) 14_455 . ?
O8 W1 O4 155.0(6) 14_455 2_665 ?
O5 W2 O2 64.3(5) . . ?
O5 W2 O2 94.9(5) . 15 ?
O5 W2 O8 157.6(6) . . ?
O6 W2 O2 156.3(5) . . ?
O6 W2 O2 160.6(5) . 15 ?
O6 W2 O5 99.4(6) . . ?
O6 W2 O7 98.3(6) . . ?
O6 W2 O7 101.4(6) . 15 ?
O6 W2 O8 102.9(6) . . ?
O7 W2 O2 95.9(5) 15 . ?
O7 W2 O2 65.4(5) 15 15 ?
O7 W2 O2 95.0(5) . 15 ?
O7 W2 O2 65.9(4) . . ?
O7 W2 O5 88.9(4) . . ?
O7 W2 O5 89.9(5) 15 . ?
O7 W2 O7 160.1(8) 15 . ?
O7 W2 O8 87.7(4) 15 . ?
O7 W2 O8 85.9(5) . . ?
O8 W2 O2 64.0(5) . 15 ?
O8 W2 O2 93.8(5) . . ?
O1 Zn1 O1 180.0 13_565 . ?
O2 Zn1 O2 70.9(4) 15 . ?
O2 Zn1 O2 70.9(4) 3_565 14_455 ?
O2 Zn1 O2 109.1(4) 13_565 14_455 ?
O2 Zn1 O2 109.1(4) 2_665 . ?
O2 Zn1 O2 109.1(4) 3_565 . ?
O2 Zn1 O2 180.0 13_565 . ?
O2 Zn1 O2 70.9(4) 14_455 . ?
W1 O1 W1 92.5(6) 3_565 . ?
W1 O1 W1 92.5(6) 2_665 . ?
W1 O1 W1 92.5(6) 3_565 2_665 ?
Zn1 O1 W1 123.5(5) . . ?
Zn1 O1 W1 123.5(5) . 2_665 ?
Zn1 O1 W1 123.5(5) . 3_565 ?
W2 O2 W1 92.7(4) . . ?
W2 O2 W1 92.9(4) 14_455 . ?
W2 O2 W2 92.6(4) . 14_455 ?
Zn1 O2 W1 123.9(6) . . ?
Zn1 O2 W2 122.3(7) . 14_455 ?
Zn1 O2 W2 123.7(6) . . ?
Zn1 O2 O2 54.5(2) . 14_455 ?
Zn1 O2 O2 54.5(2) . 15 ?
O2 O2 W1 130.4(8) 14_455 . ?
O2 O2 W1 133.1(8) 15 . ?
O2 O2 W2 69.2(5) 15 . ?
O2 O2 W2 131.4(9) 14_455 . ?
O2 O2 O2 89.2(9) 15 14_455 ?
W1 O4 W1 140.6(7) . 3_565 ?
W1 O5 W2 138.3(7) . . ?
W2 O7 W2 135.8(7) 14_455 . ?
W1 O8 W2 138.5(7) 15 . ?
O10 Zn2 O10 180.0 17 2_655 ?
O10 Zn2 O10 91.0(6) 18_545 . ?
O10 Zn2 O10 89.0(6) 16_655 17 ?
O10 Zn2 O10 180.0(6) 16_655 . ?
O10 Zn2 O10 89.0(6) 16_655 18_545 ?
O10 Zn2 O10 89.0(6) 2_655 . ?
O10 Zn2 O10 89.0(6) 17 18_545 ?
O10 Zn2 O10 91.0(6) 18_545 2_655 ?
O10 Zn2 O10 91.0(6) 16_655 3_665 ?
O10 Zn2 O10 91.0(6) 17 . ?
O10 Zn2 O10 91.0(6) 17 3_665 ?
O10 Zn2 O10 89.0(6) 3_665 . ?
O10 Zn2 O10 180.0 18_545 3_665 ?
O10 Zn2 O10 91.0(6) 16_655 2_655 ?
O10 Zn2 O10 89.0(6) 3_665 2_655 ?
O9 Zn3 O1W 101.6(4) . . ?
O9 Zn3 O1W 101.6(4) 3_665 . ?
O9 Zn3 O1W 101.6(4) 2_655 . ?
O9 Zn3 O9 116.0(3) 3_665 . ?
O9 Zn3 O9 116.0(3) 2_655 3_665 ?
O9 Zn3 O9 116.0(3) 2_655 . ?
C13 O9 Zn3 111.1(15) . . ?
C13 O10 Zn2 126.7(14) . . ?
C1 N1 C5 120.9(15) . . ?
C1 N1 C6 119.1(15) . . ?
C5 N1 C6 119.8(15) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(19) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 121.6 . . ?
C3 C2 C1 117(2) . . ?
C3 C2 H2 121.6 . . ?
C2 C3 C3 119.8(18) . 13 ?
C4 C3 C2 119.8(16) . . ?
C4 C3 C3 120.4(17) . 13 ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(17) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.6(17) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N1 C6 H6A 110.8 . . ?
N1 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C7 C6 N1 104.8(13) . . ?
C7 C6 H6A 110.8 . . ?
C7 C6 H6B 110.8 . . ?
C8 C7 C6 120.2(18) . . ?
C8 C7 C12 119.7(16) . . ?
C12 C7 C6 120.0(16) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(19) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.6(18) . . ?
C10 C9 H9 121.2 . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.4(16) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C12 119.9(17) . . ?
C10 C11 C13 121.9(15) . . ?
C12 C11 C13 118.2(15) . . ?
C7 C12 C11 119.0(16) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
O9 C13 O10 127(2) . . ?
O9 C13 C11 115.0(18) . . ?
O10 C13 C11 118.0(16) . . ?

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
O1 W1 O4 W1 11.1(10) . . . 3_565 ?
O1 W1 O5 W2 41.4(10) . . . . ?
O2 W1 O4 W1 42.4(12) . . . 3_565 ?
O2 W1 O5 W2 9.3(8) . . . . ?
O2 Zn1 O2 W1 -122.2(7) 15 . . . ?
O2 Zn1 O2 W1 57.8(7) 3_565 . . . ?
O2 Zn1 O2 W1 118.7(7) 14_455 . . . ?
O2 Zn1 O2 W1 -61.3(7) 2_665 . . . ?
O2 Zn1 O2 W2 -120.1(12) 14_455 . . . ?
O2 Zn1 O2 W2 179.0(5) 3_565 . . . ?
O2 Zn1 O2 W2 -1.0(5) 15 . . . ?
O2 Zn1 O2 W2 -61.9(11) 3_565 . . 14_455 ?
O2 Zn1 O2 W2 59.9(12) 2_665 . . . ?
O2 Zn1 O2 W2 118.1(11) 15 . . 14_455 ?
O2 Zn1 O2 W2 179.0(5) 2_665 . . 14_455 ?
O2 Zn1 O2 W2 -1.0(5) 14_455 . . 14_455 ?
O2 Zn1 O2 O2 119.1(11) 15 . . 14_455 ?
O2 Zn1 O2 O2 60.9(11) 2_665 . . 15 ?
O2 Zn1 O2 O2 -119.1(11) 14_455 . . 15 ?
O2 Zn1 O2 O2 179.999(3) 2_665 . . 14_455 ?
O2 Zn1 O2 O2 -60.9(11) 3_565 . . 14_455 ?
O2 Zn1 O2 O2 180.002(4) 3_565 . . 15 ?
O3 W1 O4 W1 -151.0(11) . . . 3_565 ?
O3 W1 O5 W2 -155.1(10) . . . . ?
O4 W1 O4 W1 -48.7(15) 2_665 . . 3_565 ?
O4 W1 O5 W2 29.8(18) . . . . ?
O4 W1 O5 W2 103.5(11) 2_665 . . . ?
O5 W1 O4 W1 24(2) . . . 3_565 ?
O8 W1 O4 W1 106.4(12) 14_455 . . 3_565 ?
O8 W1 O5 W2 -52.6(10) 14_455 . . . ?
Zn2 O10 C13 O9 78(3) . . . . ?
Zn2 O10 C13 C11 -104.2(18) . . . . ?
Zn3 O9 C13 O10 -6(3) . . . . ?
Zn3 O9 C13 C11 177.0(12) . . . . ?
N1 C1 C2 C3 -6(3) . . . . ?
N1 C6 C7 C8 -104.5(19) . . . . ?
N1 C6 C7 C12 77.2(19) . . . . ?
C1 N1 C5 C4 -1(3) . . . . ?
C1 N1 C6 C7 68(2) . . . . ?
C1 C2 C3 C3 -176.0(17) . . . 13 ?
C1 C2 C3 C4 4(3) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C3 C3 C4 C5 179.3(16) 13 . . . ?
C3 C4 C5 N1 -1(3) . . . . ?
C5 N1 C1 C2 4(3) . . . . ?
C5 N1 C6 C7 -117.9(18) . . . . ?
C6 N1 C1 C2 178.4(18) . . . . ?
C6 N1 C5 C4 -174.6(16) . . . . ?
C6 C7 C8 C9 177.9(16) . . . . ?
C6 C7 C12 C11 -177.3(14) . . . . ?
C7 C8 C9 C10 1(3) . . . . ?
C8 C7 C12 C11 4(2) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C9 C10 C11 C13 179.3(16) . . . . ?
C10 C11 C12 C7 -2(2) . . . . ?
C10 C11 C13 O9 5(3) . . . . ?
C10 C11 C13 O10 -173.2(16) . . . . ?
C12 C7 C8 C9 -4(3) . . . . ?
C12 C11 C13 O9 -174.8(17) . . . . ?
C12 C11 C13 O10 8(3) . . . . ?
C13 C11 C12 C7 177.5(14) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT306_hl4cu_auto          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W Check 
RESPONSE: The solvent molecules are disordered
;
_vrf_PLAT342_hl4cu_auto          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02615 Ang.  
RESPONSE: Due to the presence of the heavy atom W1-W6 in the structure.
;
_vrf_PLAT430_hl4cu_auto          
;
PROBLEM: Short Inter D...A Contact  O1W      ..O2W      .       2.60 Ang.  
RESPONSE: The solvent molecules are disordered
;
# end Validation Reply Form
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.782
_oxdiff_exptl_absorpt_empirical_full_min 0.600
