# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_ga_210402d
_database_code_depnum_ccdc_archive 'CCDC 2133222'
loop_
_audit_author_name
_audit_author_address
'Yuanhang Ren'
;Department of Chemistry, Fudan University
China
;
_audit_update_record             
;
2024-05-16 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 Cu2 N8 O42 S2 W10'
_chemical_formula_weight         3192.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 -2.9170 3.6930 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -6.7180 4.6260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3627(6)
_cell_length_b                   18.5962(11)
_cell_length_c                   16.5939(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.222(2)
_cell_angle_gamma                90
_cell_volume                     3070.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      59.36

_exptl_crystal_description       block
_exptl_crystal_colour            blue-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.438
_exptl_crystal_F_000             2836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    28.529
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.006
_exptl_absorpt_correction_T_max  0.082
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28961
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.384
_diffrn_reflns_theta_max         59.460
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6733
_reflns_number_gt                5611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+21.1442P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.000172(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6733
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT973_ga_210402d          
;
PROBLEM: Check Calcd Positive Resid. Density on        W3       3.07 eA-3  
RESPONSE: The residual electron density around these W atoms is caused by the series termination errors. It is common in POMs compounds containing heavy metal atoms.
;
_vrf_PLAT975_ga_210402d          
;
PROBLEM: Check Calcd Resid. Dens.  0.72Ang From O1W     .       1.63 eA-3  
RESPONSE: The electron density here belongs to the crystalline water in the structure. Due to the low residual electron density here, a stable refined model cannot be obtained.
;
# end Validation Reply Form

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 0.91343(4) 0.37615(2) 0.37791(2) 0.01985(11) Uani 1 1 d . . . . .
W2 W 0.77415(4) 0.58974(2) 0.51920(2) 0.01898(10) Uani 1 1 d . . . . .
W3 W 1.11618(4) 0.45132(2) 0.28045(2) 0.01993(11) Uani 1 1 d . . . . .
W4 W 0.86989(4) 0.54493(2) 0.32021(2) 0.02005(11) Uani 1 1 d . . . . .
W5 W 0.81964(4) 0.42283(2) 0.57605(2) 0.01791(10) Uani 1 1 d . . . . .
Cu1 Cu 0.56009(13) 0.28399(7) 0.57293(7) 0.0206(3) Uani 1 1 d . . . . .
S1 S 0.2890(2) 0.20455(13) 0.56325(13) 0.0310(5) Uani 1 1 d . . . . .
O1 O 0.9183(6) 0.6572(3) 0.5504(3) 0.0219(12) Uani 1 1 d . . . . .
O2 O 0.9553(5) 0.5097(3) 0.2394(3) 0.0203(12) Uani 1 1 d . . . . .
O3 O 0.9890(6) 0.3756(3) 0.2867(3) 0.0210(12) Uani 1 1 d . . . . .
O4 O 0.9858(5) 0.3873(3) 0.6461(3) 0.0202(12) Uani 1 1 d . . . . .
O5 O 1.2087(6) 0.5369(3) 0.3194(3) 0.0217(12) Uani 1 1 d . . . . .
O6 O 0.9472(5) 0.5210(3) 0.5995(3) 0.0165(11) Uani 1 1 d . . . . .
O7 O 0.7947(6) 0.4510(3) 0.3228(3) 0.0229(12) Uani 1 1 d . . . . .
O8 O 0.6988(5) 0.4960(3) 0.5189(3) 0.0213(12) Uani 1 1 d . . . . .
O9 O 1.2409(6) 0.4000(3) 0.3662(3) 0.0208(12) Uani 1 1 d . . . . .
O10 O 0.8265(5) 0.5669(3) 0.4228(3) 0.0201(12) Uani 1 1 d . . . . .
O11 O 0.8711(5) 0.4043(3) 0.4799(3) 0.0188(11) Uani 1 1 d . . . . .
O12 O 0.7467(6) 0.5914(4) 0.2520(4) 0.0324(15) Uani 1 1 d . . . . .
O13 O 0.8195(6) 0.2998(3) 0.3557(4) 0.0309(14) Uani 1 1 d . . . . .
O14 O 0.7078(6) 0.3531(3) 0.5706(3) 0.0262(13) Uani 1 1 d . . . . .
O15 O 0.6383(6) 0.6412(3) 0.4739(3) 0.0249(13) Uani 1 1 d . . . . .
O16 O 1.1642(6) 0.4299(3) 0.1926(4) 0.0294(14) Uani 1 1 d . . . . .
O17 O 0.7230(7) 0.2017(4) 0.6112(4) 0.0412(17) Uani 1 1 d . . . . .
H17A H 0.780727 0.208006 0.584028 0.062 Uiso 1 1 d R U . . .
H17B H 0.688674 0.159888 0.600655 0.062 Uiso 1 1 d R U . . .
O18 O 0.4423(6) 0.2052(3) 0.5898(4) 0.0293(14) Uani 1 1 d . . . . .
O19 O 0.5272(6) 0.5479(3) 0.7090(3) 0.0235(13) Uani 1 1 d . . . . .
C1 C 0.4876(10) 0.7956(5) 0.5867(5) 0.031(2) Uani 1 1 d . . . . .
H1 H 0.481553 0.835636 0.552217 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5109(11) 0.8060(6) 0.6723(6) 0.039(2) Uani 1 1 d . . . . .
H2 H 0.521927 0.851951 0.695280 0.047 Uiso 1 1 calc R U . . .
C3 C 0.5173(10) 0.7459(5) 0.7229(5) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.531550 0.751461 0.780388 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5023(8) 0.6774(5) 0.6876(5) 0.0225(18) Uani 1 1 d . . . . .
C5 C 0.4801(8) 0.6725(4) 0.6012(5) 0.0191(16) Uani 1 1 d . . . . .
H5 H 0.469219 0.627081 0.576711 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5088(9) 0.6150(5) 0.7390(5) 0.0241(18) Uani 1 1 d . . . . .
C7 C 0.5313(9) 0.5039(5) 0.7759(5) 0.0257(19) Uani 1 1 d . . . . .
C8 C 0.5532(8) 0.4271(5) 0.7691(5) 0.0225(18) Uani 1 1 d . . . . .
C9 C 0.5492(8) 0.3954(4) 0.6941(5) 0.0181(16) Uani 1 1 d . . . . .
H9 H 0.531266 0.423936 0.646207 0.022 Uiso 1 1 calc R U . . .
C10 C 0.5951(9) 0.2830(5) 0.7549(5) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.608526 0.233985 0.749514 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5820(11) 0.3834(6) 0.8404(6) 0.038(2) Uani 1 1 d . . . . .
H11 H 0.587947 0.403141 0.892845 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6012(11) 0.3109(6) 0.8323(5) 0.039(2) Uani 1 1 d . . . . .
H12 H 0.618367 0.280990 0.879083 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2525(12) 0.1141(6) 0.5845(8) 0.051(3) Uani 1 1 d . . . . .
H13A H 0.284450 0.082216 0.548820 0.076 Uiso 1 1 calc R U . . .
H13B H 0.157181 0.108431 0.573927 0.076 Uiso 1 1 calc R U . . .
H13C H 0.296271 0.103036 0.642154 0.076 Uiso 1 1 calc R U . . .
C14 C 0.2371(12) 0.2469(6) 0.6454(7) 0.050(3) Uani 1 1 d . . . . .
H14A H 0.282162 0.224893 0.698025 0.075 Uiso 1 1 calc R U . . .
H14B H 0.141696 0.241548 0.635016 0.075 Uiso 1 1 calc R U . . .
H14C H 0.259388 0.297102 0.647252 0.075 Uiso 1 1 calc R U . . .
N1 N 0.4734(7) 0.7298(4) 0.5515(4) 0.0218(15) Uani 1 1 d . . . . .
N2 N 0.5036(9) 0.6115(4) 0.8156(4) 0.0342(19) Uani 1 1 d . . . . .
H2A H 0.492366 0.647070 0.846084 0.041 Uiso 1 1 calc R U . . .
N3 N 0.5198(8) 0.5392(4) 0.8399(4) 0.0298(17) Uani 1 1 d . . . . .
N4 N 0.5699(7) 0.3253(4) 0.6869(4) 0.0235(15) Uani 1 1 d . . . . .
O1W O 0.8895(12) 0.1950(7) 0.5006(7) 0.052(4) Uiso 0.583(15) 1 d G . P A 1
H1WA H 0.868339 0.230964 0.525935 0.078 Uiso 0.583(15) 1 d G U P A 1
H1WB H 0.819200 0.171043 0.477100 0.078 Uiso 0.583(15) 1 d G U P A 1
O2W O 0.4307(18) 0.4666(9) 0.9798(7) 0.107(8) Uiso 0.583(15) 1 d G . P A 1
H2WA H 0.416456 0.424000 0.961007 0.161 Uiso 0.583(15) 1 d G U P A 1
H2WB H 0.487584 0.486926 0.959046 0.161 Uiso 0.583(15) 1 d G U P A 1
O4W O 0.1420(18) 0.4762(11) 0.0217(7) 0.072(7) Uiso 0.417(15) 1 d G . P A 2
H4WB H 0.080488 0.444529 0.008410 0.108 Uiso 0.417(15) 1 d G U P A 2
H4WA H 0.133070 0.500421 0.063182 0.108 Uiso 0.417(15) 1 d G U P A 2
O3W O 0.3016(17) 0.4312(9) 0.9361(8) 0.089(9) Uiso 0.417(15) 1 d G . P A 2
H3WA H 0.360901 0.402864 0.927700 0.134 Uiso 0.417(15) 1 d G U P A 2
H3WB H 0.337446 0.471479 0.953366 0.134 Uiso 0.417(15) 1 d G 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
W1 O13 1.702(6) . ?
W1 O3 1.888(5) . ?
W1 O7 1.913(6) . ?
W1 O1 1.919(6) 3_766 ?
W1 O11 1.935(5) . ?
W1 O6 2.362(5) 3_766 ?
W2 O15 1.694(6) . ?
W2 O10 1.875(5) . ?
W2 O1 1.908(6) . ?
W2 O8 1.910(6) . ?
W2 O9 1.960(5) 3_766 ?
W2 O6 2.300(5) . ?
W3 O16 1.714(5) . ?
W3 O5 1.878(6) . ?
W3 O9 1.892(6) . ?
W3 O2 1.947(6) . ?
W3 O3 1.952(5) . ?
W3 O6 2.322(5) 3_766 ?
W4 O12 1.688(6) . ?
W4 O4 1.916(5) 3_766 ?
W4 O2 1.917(5) . ?
W4 O7 1.918(6) . ?
W4 O10 1.923(5) . ?
W4 O6 2.337(5) 3_766 ?
W5 O14 1.725(6) . ?
W5 O11 1.851(5) . ?
W5 O4 1.906(6) . ?
W5 O8 1.912(6) . ?
W5 O5 1.985(5) 3_766 ?
W5 O6 2.224(5) . ?
Cu1 O18 1.975(6) . ?
Cu1 O14 2.007(6) . ?
Cu1 N1 2.012(7) 3_666 ?
Cu1 N4 2.017(7) . ?
Cu1 O17 2.236(6) . ?
Cu1 O15 2.424(6) 3_666 ?
S1 O18 1.525(6) . ?
S1 C13 1.780(11) . ?
S1 C14 1.782(11) . ?
O17 H17A 0.8523 . ?
O17 H17B 0.8521 . ?
O19 C7 1.369(10) . ?
O19 C6 1.377(10) . ?
C1 N1 1.346(11) . ?
C1 C2 1.388(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(11) . ?
C4 C6 1.430(12) . ?
C5 N1 1.337(11) . ?
C5 H5 0.9300 . ?
C6 N2 1.288(10) . ?
C7 N3 1.282(11) . ?
C7 C8 1.456(13) . ?
C8 C9 1.367(11) . ?
C8 C11 1.398(13) . ?
C9 N4 1.333(11) . ?
C9 H9 0.9300 . ?
C10 N4 1.340(11) . ?
C10 C12 1.370(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N2 N3 1.402(11) . ?
N2 H2A 0.8600 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8503 . ?
O4W H4WB 0.8500 . ?
O4W H4WA 0.8499 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8500 . ?

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
O13 W1 O3 99.3(3) . . ?
O13 W1 O7 104.5(3) . . ?
O3 W1 O7 88.6(2) . . ?
O13 W1 O1 103.3(3) . 3_766 ?
O3 W1 O1 89.2(2) . 3_766 ?
O7 W1 O1 152.1(2) . 3_766 ?
O13 W1 O11 99.2(3) . . ?
O3 W1 O11 161.5(2) . . ?
O7 W1 O11 87.1(2) . . ?
O1 W1 O11 86.2(2) 3_766 . ?
O13 W1 O6 175.2(2) . 3_766 ?
O3 W1 O6 76.1(2) . 3_766 ?
O7 W1 O6 76.7(2) . 3_766 ?
O1 W1 O6 75.8(2) 3_766 3_766 ?
O11 W1 O6 85.5(2) . 3_766 ?
O15 W2 O10 98.8(2) . . ?
O15 W2 O1 103.9(3) . . ?
O10 W2 O1 89.4(2) . . ?
O15 W2 O8 103.0(3) . . ?
O10 W2 O8 90.4(2) . . ?
O1 W2 O8 152.8(2) . . ?
O15 W2 O9 95.4(2) . 3_766 ?
O10 W2 O9 165.9(2) . 3_766 ?
O1 W2 O9 86.6(2) . 3_766 ?
O8 W2 O9 87.0(2) . 3_766 ?
O15 W2 O6 170.9(2) . . ?
O10 W2 O6 90.2(2) . . ?
O1 W2 O6 77.5(2) . . ?
O8 W2 O6 75.3(2) . . ?
O9 W2 O6 75.7(2) 3_766 . ?
O16 W3 O5 104.4(3) . . ?
O16 W3 O9 102.9(3) . . ?
O5 W3 O9 89.6(2) . . ?
O16 W3 O2 104.8(3) . . ?
O5 W3 O2 87.3(2) . . ?
O9 W3 O2 152.0(2) . . ?
O16 W3 O3 103.8(3) . . ?
O5 W3 O3 151.8(2) . . ?
O9 W3 O3 85.7(2) . . ?
O2 W3 O3 84.0(2) . . ?
O16 W3 O6 179.2(3) . 3_766 ?
O5 W3 O6 75.9(2) . 3_766 ?
O9 W3 O6 76.3(2) . 3_766 ?
O2 W3 O6 75.93(19) . 3_766 ?
O3 W3 O6 75.9(2) . 3_766 ?
O12 W4 O4 104.0(3) . 3_766 ?
O12 W4 O2 96.7(3) . . ?
O4 W4 O2 87.3(2) 3_766 . ?
O12 W4 O7 104.2(3) . . ?
O4 W4 O7 151.8(2) 3_766 . ?
O2 W4 O7 88.5(2) . . ?
O12 W4 O10 99.5(3) . . ?
O4 W4 O10 87.6(2) 3_766 . ?
O2 W4 O10 163.8(2) . . ?
O7 W4 O10 88.7(2) . . ?
O12 W4 O6 172.7(2) . 3_766 ?
O4 W4 O6 74.7(2) 3_766 3_766 ?
O2 W4 O6 76.1(2) . 3_766 ?
O7 W4 O6 77.2(2) . 3_766 ?
O10 W4 O6 87.7(2) . 3_766 ?
O14 W5 O11 99.5(2) . . ?
O14 W5 O4 104.5(3) . . ?
O11 W5 O4 91.8(2) . . ?
O14 W5 O8 99.9(3) . . ?
O11 W5 O8 90.7(2) . . ?
O4 W5 O8 154.7(2) . . ?
O14 W5 O5 93.9(2) . 3_766 ?
O11 W5 O5 166.5(2) . 3_766 ?
O4 W5 O5 85.8(2) . 3_766 ?
O8 W5 O5 85.9(2) . 3_766 ?
O14 W5 O6 169.9(2) . . ?
O11 W5 O6 90.2(2) . . ?
O4 W5 O6 77.7(2) . . ?
O8 W5 O6 77.1(2) . . ?
O5 W5 O6 76.3(2) 3_766 . ?
O18 Cu1 O14 169.1(3) . . ?
O18 Cu1 N1 96.6(3) . 3_666 ?
O14 Cu1 N1 88.6(3) . 3_666 ?
O18 Cu1 N4 91.2(3) . . ?
O14 Cu1 N4 86.3(3) . . ?
N1 Cu1 N4 163.6(3) 3_666 . ?
O18 Cu1 O17 84.2(3) . . ?
O14 Cu1 O17 85.7(3) . . ?
N1 Cu1 O17 96.0(3) 3_666 . ?
N4 Cu1 O17 99.1(3) . . ?
O18 Cu1 O15 88.2(2) . 3_666 ?
O14 Cu1 O15 102.1(2) . 3_666 ?
N1 Cu1 O15 81.7(2) 3_666 3_666 ?
N4 Cu1 O15 84.2(2) . 3_666 ?
O17 Cu1 O15 171.8(2) . 3_666 ?
O18 S1 C13 102.3(5) . . ?
O18 S1 C14 106.8(5) . . ?
C13 S1 C14 98.0(6) . . ?
W2 O1 W1 117.6(3) . 3_766 ?
W4 O2 W3 117.6(2) . . ?
W1 O3 W3 118.4(3) . . ?
W5 O4 W4 116.6(3) . 3_766 ?
W3 O5 W5 115.8(3) . 3_766 ?
W5 O6 W2 91.46(18) . . ?
W5 O6 W3 92.02(18) . 3_766 ?
W2 O6 W3 90.71(18) . 3_766 ?
W5 O6 W4 90.95(19) . 3_766 ?
W2 O6 W4 177.3(3) . 3_766 ?
W3 O6 W4 90.35(17) 3_766 3_766 ?
W5 O6 W1 178.3(3) . 3_766 ?
W2 O6 W1 89.17(18) . 3_766 ?
W3 O6 W1 89.53(18) 3_766 3_766 ?
W4 O6 W1 88.40(17) 3_766 3_766 ?
W1 O7 W4 117.5(3) . . ?
W2 O8 W5 116.0(3) . . ?
W3 O9 W2 117.2(3) . 3_766 ?
W2 O10 W4 176.7(3) . . ?
W5 O11 W1 174.1(3) . . ?
W5 O14 Cu1 170.1(4) . . ?
W2 O15 Cu1 172.6(3) . 3_666 ?
Cu1 O17 H17A 109.9 . . ?
Cu1 O17 H17B 109.1 . . ?
H17A O17 H17B 109.4 . . ?
S1 O18 Cu1 126.9(4) . . ?
C7 O19 C6 103.0(6) . . ?
N1 C1 C2 122.5(9) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.2(9) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.2(8) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 117.4(8) . . ?
C5 C4 C6 121.9(8) . . ?
C3 C4 C6 120.7(7) . . ?
N1 C5 C4 123.3(8) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 O19 111.1(7) . . ?
N2 C6 C4 128.4(8) . . ?
O19 C6 C4 120.5(7) . . ?
N3 C7 O19 112.2(8) . . ?
N3 C7 C8 128.2(8) . . ?
O19 C7 C8 119.5(7) . . ?
C9 C8 C11 117.7(8) . . ?
C9 C8 C7 121.9(7) . . ?
C11 C8 C7 120.4(8) . . ?
N4 C9 C8 122.6(7) . . ?
N4 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
N4 C10 C12 121.0(9) . . ?
N4 C10 H10 119.5 . . ?
C12 C10 H10 119.5 . . ?
C12 C11 C8 119.3(8) . . ?
C12 C11 H11 120.3 . . ?
C8 C11 H11 120.3 . . ?
C10 C12 C11 119.5(8) . . ?
C10 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 N1 C1 118.5(7) . . ?
C5 N1 Cu1 119.7(5) . 3_666 ?
C1 N1 Cu1 121.8(6) . 3_666 ?
C6 N2 N3 107.3(7) . . ?
C6 N2 H2A 126.3 . . ?
N3 N2 H2A 126.3 . . ?
C7 N3 N2 106.4(7) . . ?
C9 N4 C10 119.8(7) . . ?
C9 N4 Cu1 119.3(5) . . ?
C10 N4 Cu1 120.9(6) . . ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 109.5 . . ?
H4WB O4W H4WA 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?

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
O13 W1 O3 W3 -177.7(3) . . . . ?
O7 W1 O3 W3 77.8(3) . . . . ?
O1 W1 O3 W3 -74.3(3) 3_766 . . . ?
O11 W1 O3 W3 1.3(9) . . . . ?
O6 W1 O3 W3 1.2(3) 3_766 . . . ?
O16 W3 O5 W5 -178.6(3) . . . 3_766 ?
O9 W3 O5 W5 -75.4(3) . . . 3_766 ?
O2 W3 O5 W5 76.8(3) . . . 3_766 ?
O3 W3 O5 W5 4.7(7) . . . 3_766 ?
O6 W3 O5 W5 0.6(3) 3_766 . . 3_766 ?
O16 W3 O9 W2 178.8(3) . . . 3_766 ?
O5 W3 O9 W2 74.2(3) . . . 3_766 ?
O2 W3 O9 W2 -9.3(7) . . . 3_766 ?
O3 W3 O9 W2 -78.0(3) . . . 3_766 ?
O6 W3 O9 W2 -1.4(3) 3_766 . . 3_766 ?
C13 S1 O18 Cu1 172.2(5) . . . . ?
C14 S1 O18 Cu1 -85.3(6) . . . . ?
N1 C1 C2 C3 -1.2(15) . . . . ?
C1 C2 C3 C4 0.9(15) . . . . ?
C2 C3 C4 C5 -0.5(14) . . . . ?
C2 C3 C4 C6 180.0(9) . . . . ?
C3 C4 C5 N1 0.5(12) . . . . ?
C6 C4 C5 N1 180.0(8) . . . . ?
C7 O19 C6 N2 0.5(9) . . . . ?
C7 O19 C6 C4 178.5(8) . . . . ?
C5 C4 C6 N2 -165.8(9) . . . . ?
C3 C4 C6 N2 13.6(15) . . . . ?
C5 C4 C6 O19 16.5(12) . . . . ?
C3 C4 C6 O19 -164.0(8) . . . . ?
C6 O19 C7 N3 -1.2(10) . . . . ?
C6 O19 C7 C8 -178.5(8) . . . . ?
N3 C7 C8 C9 172.8(9) . . . . ?
O19 C7 C8 C9 -10.3(12) . . . . ?
N3 C7 C8 C11 -8.4(15) . . . . ?
O19 C7 C8 C11 168.4(8) . . . . ?
C11 C8 C9 N4 0.8(12) . . . . ?
C7 C8 C9 N4 179.6(8) . . . . ?
C9 C8 C11 C12 -1.7(14) . . . . ?
C7 C8 C11 C12 179.5(9) . . . . ?
N4 C10 C12 C11 -0.3(16) . . . . ?
C8 C11 C12 C10 1.5(16) . . . . ?
C4 C5 N1 C1 -0.7(12) . . . . ?
C4 C5 N1 Cu1 -179.7(6) . . . 3_666 ?
C2 C1 N1 C5 1.1(13) . . . . ?
C2 C1 N1 Cu1 -179.9(7) . . . 3_666 ?
O19 C6 N2 N3 0.3(10) . . . . ?
C4 C6 N2 N3 -177.5(9) . . . . ?
O19 C7 N3 N2 1.4(10) . . . . ?
C8 C7 N3 N2 178.4(9) . . . . ?
C6 N2 N3 C7 -1.0(10) . . . . ?
C8 C9 N4 C10 0.4(12) . . . . ?
C8 C9 N4 Cu1 179.5(6) . . . . ?
C12 C10 N4 C9 -0.7(13) . . . . ?
C12 C10 N4 Cu1 -179.7(8) . . . . ?

_refine_diff_density_max         1.524
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.260

####################################################################### 
# 
# 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_ga_210423c
_database_code_depnum_ccdc_archive 'CCDC 2342772'
loop_
_audit_author_name
_audit_author_address
'Yuanhang Ren'
;Department of Chemistry, Fudan University
China
;
_audit_update_record             
;
2024-05-16 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H40 Cu2 N8 O38 S4 W10'
_chemical_formula_weight         3238.46

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'
Cu Cu -2.7974 3.6876 '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'
W W -7.1285 4.4676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8085(4)
_cell_length_b                   16.8447(6)
_cell_length_c                   18.0408(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.909(2)
_cell_angle_gamma                90
_cell_volume                     3142.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    284(2)
_cell_measurement_reflns_used    9004
_cell_measurement_theta_min      3.72
_cell_measurement_theta_max      58.09

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.422
_exptl_crystal_F_000             2908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    27.492
_shelx_estimated_absorpt_T_min   0.053
_shelx_estimated_absorpt_T_max   0.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_T_max  0.084
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      284(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45829
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.365
_diffrn_reflns_theta_max         58.146
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6674
_reflns_number_gt                5958
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+14.1434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6674
_refine_ls_number_parameters     440
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.58486(10) 0.77524(6) 0.79566(6) 0.0283(2) Uani 1 1 d . . . . .
W1 W 0.21449(3) 1.09148(2) 0.59919(2) 0.02494(9) Uani 1 1 d . . . . .
W2 W 0.05033(3) 0.96478(2) 0.66894(2) 0.02946(10) Uani 1 1 d . . . . .
W3 W 0.09238(3) 0.83153(2) 0.54523(2) 0.03112(10) Uani 1 1 d . . . . .
W4 W 0.34312(3) 0.92069(2) 0.66216(2) 0.02920(10) Uani 1 1 d . . . . .
W5 W 0.25712(3) 0.96082(2) 0.47567(2) 0.02957(10) Uani 1 1 d . . . . .
S1 S 0.85593(18) 0.83301(11) 0.89535(11) 0.0330(4) Uani 1 1 d . . . . .
O1 O 0.4808(5) 0.8847(3) 0.7284(3) 0.0360(12) Uani 1 1 d . . . . .
O2 O 0.3616(5) 1.0311(3) 0.6694(3) 0.0285(11) Uani 1 1 d . . . . .
O3 O 0.3882(5) 0.9242(3) 0.5672(3) 0.0323(11) Uani 1 1 d . . . . .
O4 O 0.2237(5) 0.9267(3) 0.7221(3) 0.0336(12) Uani 1 1 d . . . . .
O5 O 0.2554(5) 0.8220(3) 0.6206(3) 0.0370(12) Uani 1 1 d . . . . .
O6 O 0.2855(5) 1.1812(3) 0.6312(3) 0.0379(12) Uani 1 1 d . . . . .
O7 O 0.3458(6) 0.9557(4) 0.4122(4) 0.0494(16) Uani 1 1 d . . . . .
O8 O 0.2891(5) 1.0659(3) 0.5189(3) 0.0301(11) Uani 1 1 d . . . . .
O9 O 0.1583(4) 0.9638(3) 0.5749(3) 0.0221(10) Uani 1 1 d . . . . .
O10 O 0.1221(5) 1.0690(3) 0.6729(3) 0.0311(11) Uani 1 1 d . . . . .
O11 O 0.1788(5) 0.8585(3) 0.4698(3) 0.0345(12) Uani 1 1 d . . . . .
O12 O 0.0620(6) 0.7318(3) 0.5326(4) 0.0480(16) Uani 1 1 d . . . . .
O13 O 0.0186(5) 0.8597(3) 0.6256(3) 0.0347(12) Uani 1 1 d . . . . .
O14 O -0.0094(6) 0.9622(4) 0.7472(4) 0.0501(16) Uani 1 1 d . . . . .
O15 O 0.0637(5) 1.1266(3) 0.5277(3) 0.0305(11) Uani 1 1 d . . . . .
O16 O 0.0994(5) 1.0003(3) 0.4086(3) 0.0322(11) Uani 1 1 d . . . . .
O17 O 0.4429(7) 0.6973(4) 0.7512(5) 0.067(2) Uani 1 1 d . . . . .
O18 O 0.7300(5) 0.8551(3) 0.8346(3) 0.0329(11) Uani 1 1 d . . . . .
O19 O 0.6457(6) 0.5242(3) 0.6043(3) 0.0376(13) Uani 1 1 d . . . . .
N1 N 0.6524(6) 0.7527(4) 0.7052(4) 0.0318(13) Uani 1 1 d . . . . .
N2 N 0.7632(10) 0.5673(5) 0.5317(6) 0.068(3) Uani 1 1 d . . . . .
N3 N 0.7330(10) 0.4864(5) 0.5138(6) 0.065(3) Uani 1 1 d . . . . .
C9 C 0.6070(8) 0.3866(5) 0.5595(5) 0.0378(18) Uani 1 1 d . . . . .
C1 C 0.6939(8) 0.8130(5) 0.6709(5) 0.0374(17) Uani 1 1 d . . . . .
H1 H 0.685532 0.864380 0.687637 0.045 Uiso 1 1 calc R U . . .
C2 C 0.7479(8) 0.8024(5) 0.6126(5) 0.0359(17) Uani 1 1 d . . . . .
H2 H 0.777795 0.845894 0.591088 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7584(8) 0.7268(5) 0.5851(5) 0.0409(19) Uani 1 1 d . . . . .
H3 H 0.795693 0.718566 0.545270 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7118(8) 0.6636(5) 0.6185(5) 0.0355(17) Uani 1 1 d . . . . .
C5 C 0.6600(8) 0.6781(4) 0.6792(5) 0.0323(16) Uani 1 1 d . . . . .
H5 H 0.630120 0.635792 0.702339 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7128(9) 0.5851(5) 0.5856(5) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.6639(9) 0.4647(5) 0.5574(6) 0.044(2) Uani 1 1 d . . . . .
C10 C 0.6244(9) 0.3274(5) 0.5093(5) 0.0406(19) Uani 1 1 d . . . . .
H10 H 0.670607 0.336894 0.474063 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5702(8) 0.2541(5) 0.5143(5) 0.0413(19) Uani 1 1 d . . . . .
H11 H 0.577456 0.213285 0.481137 0.050 Uiso 1 1 calc R U . . .
C12 C 0.5054(8) 0.2419(5) 0.5684(5) 0.0374(18) Uani 1 1 d . . . . .
H12 H 0.471116 0.191858 0.571567 0.045 Uiso 1 1 calc R U . . .
N4 N 0.4891(6) 0.2985(4) 0.6169(4) 0.0350(14) Uani 1 1 d . . . . .
C8 C 0.5367(8) 0.3696(5) 0.6107(5) 0.0372(18) Uani 1 1 d . . . . .
H8 H 0.522337 0.410222 0.642189 0.045 Uiso 1 1 calc R U . . .
C13 C 0.9400(9) 0.9246(5) 0.9164(5) 0.043(2) Uani 1 1 d . . . . .
H13A H 0.953954 0.945521 0.869980 0.064 Uiso 1 1 calc R U . . .
H13B H 1.021846 0.916209 0.954525 0.064 Uiso 1 1 calc R U . . .
H13C H 0.889713 0.961566 0.936055 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9554(8) 0.7879(5) 0.8432(6) 0.045(2) Uani 1 1 d . . . . .
H14A H 0.917070 0.738791 0.820985 0.068 Uiso 1 1 calc R U . . .
H14B H 1.039794 0.777876 0.878013 0.068 Uiso 1 1 calc R U . . .
H14C H 0.962675 0.823003 0.802757 0.068 Uiso 1 1 calc R U . . .
C15A C 0.319(3) 0.562(2) 0.724(2) 0.063(3) Uani 0.548(7) 1 d . U P A 1
H15A H 0.233282 0.566587 0.690056 0.095 Uiso 0.548(7) 1 calc R U P A 1
H15B H 0.323827 0.518321 0.758996 0.095 Uiso 0.548(7) 1 calc R U P A 1
H15C H 0.379098 0.553919 0.694854 0.095 Uiso 0.548(7) 1 calc R U P A 1
S2A S 0.3597(5) 0.6497(3) 0.7781(3) 0.0558(15) Uani 0.548(7) 1 d . . P A 1
C16A C 0.211(2) 0.6948(14) 0.7596(14) 0.063(3) Uani 0.548(7) 1 d . U P A 1
H16A H 0.195910 0.709051 0.807596 0.095 Uiso 0.548(7) 1 calc R U P A 1
H16B H 0.145356 0.658857 0.731595 0.095 Uiso 0.548(7) 1 calc R U P A 1
H16C H 0.210198 0.741676 0.729117 0.095 Uiso 0.548(7) 1 calc R U P A 1
S2B S 0.3312(5) 0.6624(3) 0.7050(3) 0.0436(15) Uani 0.452(7) 1 d . . P A 2
C16B C 0.187(3) 0.6802(17) 0.7247(17) 0.063(3) Uani 0.452(7) 1 d . U P A 2
H16D H 0.168623 0.636976 0.754315 0.095 Uiso 0.452(7) 1 calc R U P A 2
H16E H 0.119344 0.685193 0.676980 0.095 Uiso 0.452(7) 1 calc R U P A 2
H16F H 0.194156 0.728561 0.753832 0.095 Uiso 0.452(7) 1 calc R U P A 2
C15B C 0.346(4) 0.557(3) 0.716(3) 0.063(3) Uani 0.452(7) 1 d . U P A 2
H15D H 0.428773 0.540796 0.711620 0.095 Uiso 0.452(7) 1 calc R U P A 2
H15E H 0.278652 0.531857 0.676715 0.095 Uiso 0.452(7) 1 calc R U P A 2
H15F H 0.339504 0.542552 0.766278 0.095 Uiso 0.452(7) 1 calc R 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
Cu1 O17 2.001(6) . ?
Cu1 N4 2.004(6) 2_656 ?
Cu1 N1 2.008(6) . ?
Cu1 O18 2.030(5) . ?
Cu1 O6 2.267(5) 2_646 ?
Cu1 O1 2.312(5) . ?
W1 O6 1.717(5) . ?
W1 O15 1.856(5) . ?
W1 O8 1.901(5) . ?
W1 O10 1.919(5) . ?
W1 O2 1.999(5) . ?
W1 O9 2.243(4) . ?
W2 O14 1.716(6) . ?
W2 O16 1.899(5) 3_576 ?
W2 O10 1.912(5) . ?
W2 O13 1.925(5) . ?
W2 O4 1.949(5) . ?
W2 O9 2.321(4) . ?
W3 O12 1.714(6) . ?
W3 O5 1.893(5) . ?
W3 O13 1.907(5) . ?
W3 O11 1.916(6) . ?
W3 O15 1.945(5) 3_576 ?
W3 O9 2.354(4) . ?
W4 O1 1.725(5) . ?
W4 O2 1.871(5) . ?
W4 O4 1.912(5) . ?
W4 O3 1.914(5) . ?
W4 O5 1.952(5) . ?
W4 O9 2.273(4) . ?
W5 O7 1.696(6) . ?
W5 O16 1.900(5) . ?
W5 O11 1.909(5) . ?
W5 O8 1.925(5) . ?
W5 O3 1.937(5) . ?
W5 O9 2.338(4) . ?
S1 O18 1.525(5) . ?
S1 C13 1.774(9) . ?
S1 C14 1.790(9) . ?
O17 S2B 1.384(8) . ?
O17 S2A 1.394(8) . ?
O19 C6 1.354(9) . ?
O19 C7 1.363(10) . ?
N1 C1 1.334(10) . ?
N1 C5 1.352(10) . ?
N2 C6 1.281(11) . ?
N2 N3 1.416(11) . ?
N3 C7 1.286(11) . ?
C9 C8 1.386(11) . ?
C9 C10 1.395(11) . ?
C9 C7 1.458(12) . ?
C1 C2 1.354(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.383(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(11) . ?
C4 C6 1.451(11) . ?
C5 H5 0.9300 . ?
C10 C11 1.380(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(12) . ?
C11 H11 0.9300 . ?
C12 N4 1.339(10) . ?
C12 H12 0.9300 . ?
N4 C8 1.322(10) . ?
C8 H8 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15A S2A 1.75(4) . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
S2A C16A 1.72(2) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
S2B C16B 1.72(3) . ?
S2B C15B 1.78(5) . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?

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
O17 Cu1 N4 90.5(3) . 2_656 ?
O17 Cu1 N1 88.1(3) . . ?
N4 Cu1 N1 177.9(3) 2_656 . ?
O17 Cu1 O18 176.7(3) . . ?
N4 Cu1 O18 92.5(3) 2_656 . ?
N1 Cu1 O18 88.8(2) . . ?
O17 Cu1 O6 92.6(3) . 2_646 ?
N4 Cu1 O6 89.9(2) 2_656 2_646 ?
N1 Cu1 O6 91.8(2) . 2_646 ?
O18 Cu1 O6 88.7(2) . 2_646 ?
O17 Cu1 O1 96.6(3) . . ?
N4 Cu1 O1 90.7(2) 2_656 . ?
N1 Cu1 O1 87.8(2) . . ?
O18 Cu1 O1 82.1(2) . . ?
O6 Cu1 O1 170.8(2) 2_646 . ?
O6 W1 O15 99.8(2) . . ?
O6 W1 O8 102.0(2) . . ?
O15 W1 O8 91.4(2) . . ?
O6 W1 O10 102.2(2) . . ?
O15 W1 O10 90.9(2) . . ?
O8 W1 O10 154.8(2) . . ?
O6 W1 O2 92.2(2) . . ?
O15 W1 O2 168.0(2) . . ?
O8 W1 O2 86.1(2) . . ?
O10 W1 O2 86.5(2) . . ?
O6 W1 O9 168.1(2) . . ?
O15 W1 O9 92.09(19) . . ?
O8 W1 O9 77.59(19) . . ?
O10 W1 O9 77.29(19) . . ?
O2 W1 O9 75.88(18) . . ?
O14 W2 O16 99.8(3) . 3_576 ?
O14 W2 O10 103.8(3) . . ?
O16 W2 O10 89.6(2) 3_576 . ?
O14 W2 O13 104.3(3) . . ?
O16 W2 O13 88.4(2) 3_576 . ?
O10 W2 O13 151.8(2) . . ?
O14 W2 O4 97.2(3) . . ?
O16 W2 O4 163.0(2) 3_576 . ?
O10 W2 O4 87.8(2) . . ?
O13 W2 O4 86.0(2) . . ?
O14 W2 O9 172.2(3) . . ?
O16 W2 O9 88.06(18) 3_576 . ?
O10 W2 O9 75.46(19) . . ?
O13 W2 O9 76.39(19) . . ?
O4 W2 O9 75.00(19) . . ?
O12 W3 O5 96.6(3) . . ?
O12 W3 O13 103.8(3) . . ?
O5 W3 O13 89.0(2) . . ?
O12 W3 O11 104.6(3) . . ?
O5 W3 O11 89.2(2) . . ?
O13 W3 O11 151.5(2) . . ?
O12 W3 O15 99.8(2) . 3_576 ?
O5 W3 O15 163.6(2) . 3_576 ?
O13 W3 O15 87.2(2) . 3_576 ?
O11 W3 O15 86.6(2) . 3_576 ?
O12 W3 O9 172.7(2) . . ?
O5 W3 O9 76.10(19) . . ?
O13 W3 O9 75.92(19) . . ?
O11 W3 O9 76.05(19) . . ?
O15 W3 O9 87.48(18) 3_576 . ?
O1 W4 O2 104.3(2) . . ?
O1 W4 O4 102.4(2) . . ?
O2 W4 O4 89.1(2) . . ?
O1 W4 O3 103.8(2) . . ?
O2 W4 O3 88.9(2) . . ?
O4 W4 O3 153.4(2) . . ?
O1 W4 O5 101.1(2) . . ?
O2 W4 O5 154.6(2) . . ?
O4 W4 O5 86.0(2) . . ?
O3 W4 O5 84.5(2) . . ?
O1 W4 O9 178.0(2) . . ?
O2 W4 O9 77.59(18) . . ?
O4 W4 O9 76.86(19) . . ?
O3 W4 O9 76.81(19) . . ?
O5 W4 O9 77.02(19) . . ?
O7 W5 O16 99.6(3) . . ?
O7 W5 O11 104.2(3) . . ?
O16 W5 O11 88.8(2) . . ?
O7 W5 O8 104.5(3) . . ?
O16 W5 O8 87.6(2) . . ?
O11 W5 O8 151.3(2) . . ?
O7 W5 O3 98.2(3) . . ?
O16 W5 O3 162.2(2) . . ?
O11 W5 O3 87.8(2) . . ?
O8 W5 O3 87.0(2) . . ?
O7 W5 O9 172.9(2) . . ?
O16 W5 O9 87.45(18) . . ?
O11 W5 O9 76.57(19) . . ?
O8 W5 O9 74.81(18) . . ?
O3 W5 O9 74.81(19) . . ?
O18 S1 C13 103.7(4) . . ?
O18 S1 C14 105.8(4) . . ?
C13 S1 C14 97.6(4) . . ?
W4 O1 Cu1 146.5(3) . . ?
W4 O2 W1 114.4(2) . . ?
W4 O3 W5 117.3(3) . . ?
W4 O4 W2 116.7(2) . . ?
W3 O5 W4 116.8(3) . . ?
W1 O6 Cu1 162.0(3) . 2_656 ?
W1 O8 W5 116.8(2) . . ?
W1 O9 W4 92.17(16) . . ?
W1 O9 W2 90.92(15) . . ?
W4 O9 W2 91.37(16) . . ?
W1 O9 W5 90.69(16) . . ?
W4 O9 W5 91.04(15) . . ?
W2 O9 W5 177.1(2) . . ?
W1 O9 W3 177.7(2) . . ?
W4 O9 W3 90.11(15) . . ?
W2 O9 W3 89.41(15) . . ?
W5 O9 W3 88.89(15) . . ?
W2 O10 W1 116.3(3) . . ?
W5 O11 W3 118.4(3) . . ?
W3 O13 W2 118.3(3) . . ?
W1 O15 W3 177.2(3) . 3_576 ?
W2 O16 W5 172.7(3) 3_576 . ?
S2B O17 Cu1 162.4(6) . . ?
S2A O17 Cu1 137.3(6) . . ?
S1 O18 Cu1 121.7(3) . . ?
C6 O19 C7 102.6(6) . . ?
C1 N1 C5 118.9(7) . . ?
C1 N1 Cu1 118.9(5) . . ?
C5 N1 Cu1 122.1(5) . . ?
C6 N2 N3 106.1(7) . . ?
C7 N3 N2 105.7(7) . . ?
C8 C9 C10 119.3(8) . . ?
C8 C9 C7 121.3(7) . . ?
C10 C9 C7 119.4(7) . . ?
N1 C1 C2 122.6(8) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.9(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 118.1(8) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C3 C4 C5 119.2(8) . . ?
C3 C4 C6 118.4(7) . . ?
C5 C4 C6 122.4(7) . . ?
N1 C5 C4 121.1(7) . . ?
N1 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N2 C6 O19 112.9(7) . . ?
N2 C6 C4 125.4(8) . . ?
O19 C6 C4 121.3(7) . . ?
N3 C7 O19 112.7(7) . . ?
N3 C7 C9 126.7(8) . . ?
O19 C7 C9 120.7(7) . . ?
C11 C10 C9 117.2(7) . . ?
C11 C10 H10 121.4 . . ?
C9 C10 H10 121.4 . . ?
C12 C11 C10 119.6(8) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
N4 C12 C11 123.3(8) . . ?
N4 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C8 N4 C12 117.5(7) . . ?
C8 N4 Cu1 119.8(5) . 2_646 ?
C12 N4 Cu1 122.3(5) . 2_646 ?
N4 C8 C9 123.0(8) . . ?
N4 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S2A C15A H15A 109.5 . . ?
S2A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
S2A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
O17 S2A C16A 109.8(9) . . ?
O17 S2A C15A 111.9(11) . . ?
C16A S2A C15A 101.4(13) . . ?
S2A C16A H16A 109.5 . . ?
S2A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
S2A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O17 S2B C16B 119.0(10) . . ?
O17 S2B C15B 108.5(16) . . ?
C16B S2B C15B 102.0(14) . . ?
S2B C16B H16D 109.5 . . ?
S2B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
S2B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
S2B C15B H15D 109.5 . . ?
S2B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
S2B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?

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
O2 W4 O1 Cu1 168.5(5) . . . . ?
O4 W4 O1 Cu1 76.2(6) . . . . ?
O3 W4 O1 Cu1 -99.1(6) . . . . ?
O5 W4 O1 Cu1 -12.0(6) . . . . ?
O1 W4 O2 W1 -179.5(3) . . . . ?
O4 W4 O2 W1 -77.0(3) . . . . ?
O3 W4 O2 W1 76.5(3) . . . . ?
O5 W4 O2 W1 1.7(7) . . . . ?
O9 W4 O2 W1 -0.2(2) . . . . ?
O12 W3 O5 W4 -178.7(4) . . . . ?
O13 W3 O5 W4 -74.9(3) . . . . ?
O11 W3 O5 W4 76.7(3) . . . . ?
O15 W3 O5 W4 1.7(11) 3_576 . . . ?
O9 W3 O5 W4 0.8(3) . . . . ?
O15 W1 O6 Cu1 161.9(10) . . . 2_656 ?
O8 W1 O6 Cu1 -104.5(11) . . . 2_656 ?
O10 W1 O6 Cu1 68.9(11) . . . 2_656 ?
O2 W1 O6 Cu1 -18.1(11) . . . 2_656 ?
O9 W1 O6 Cu1 -18(2) . . . 2_656 ?
C13 S1 O18 Cu1 -173.7(4) . . . . ?
C14 S1 O18 Cu1 84.1(4) . . . . ?
C6 N2 N3 C7 1.9(13) . . . . ?
C5 N1 C1 C2 -2.4(12) . . . . ?
Cu1 N1 C1 C2 176.0(6) . . . . ?
N1 C1 C2 C3 1.7(13) . . . . ?
C1 C2 C3 C4 0.4(13) . . . . ?
C2 C3 C4 C5 -1.7(12) . . . . ?
C2 C3 C4 C6 174.9(8) . . . . ?
C1 N1 C5 C4 0.9(11) . . . . ?
Cu1 N1 C5 C4 -177.4(6) . . . . ?
C3 C4 C5 N1 1.1(12) . . . . ?
C6 C4 C5 N1 -175.4(8) . . . . ?
N3 N2 C6 O19 -2.5(13) . . . . ?
N3 N2 C6 C4 -175.5(9) . . . . ?
C7 O19 C6 N2 2.1(11) . . . . ?
C7 O19 C6 C4 175.4(9) . . . . ?
C3 C4 C6 N2 6.2(15) . . . . ?
C5 C4 C6 N2 -177.3(10) . . . . ?
C3 C4 C6 O19 -166.3(8) . . . . ?
C5 C4 C6 O19 10.3(13) . . . . ?
N2 N3 C7 O19 -0.6(13) . . . . ?
N2 N3 C7 C9 178.9(10) . . . . ?
C6 O19 C7 N3 -0.8(11) . . . . ?
C6 O19 C7 C9 179.7(9) . . . . ?
C8 C9 C7 N3 178.3(10) . . . . ?
C10 C9 C7 N3 -1.2(16) . . . . ?
C8 C9 C7 O19 -2.2(14) . . . . ?
C10 C9 C7 O19 178.3(8) . . . . ?
C8 C9 C10 C11 -0.4(13) . . . . ?
C7 C9 C10 C11 179.1(8) . . . . ?
C9 C10 C11 C12 -1.6(13) . . . . ?
C10 C11 C12 N4 1.3(13) . . . . ?
C11 C12 N4 C8 1.1(12) . . . . ?
C11 C12 N4 Cu1 -171.7(6) . . . 2_646 ?
C12 N4 C8 C9 -3.2(12) . . . . ?
Cu1 N4 C8 C9 169.7(7) 2_646 . . . ?
C10 C9 C8 N4 2.9(13) . . . . ?
C7 C9 C8 N4 -176.6(8) . . . . ?
Cu1 O17 S2A C16A 99.2(11) . . . . ?
Cu1 O17 S2A C15A -149.0(15) . . . . ?
Cu1 O17 S2B C16B -84(2) . . . . ?
Cu1 O17 S2B C15B 160(2) . . . . ?

_refine_diff_density_max         1.793
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.220

####################################################################### 
# 
# 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_ga_210423b
_database_code_depnum_ccdc_archive 'CCDC 2341964'
loop_
_audit_author_name
_audit_author_address
'Yuanhang Ren'
;Department of Chemistry, Fudan University
China
;
_audit_update_record             
;
2024-05-16 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H33 Cu2 N8 O32.5 W10'
_chemical_formula_weight         3111.24

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'
Cu Cu -2.7974 3.6876 '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'
W W -7.1285 4.4676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.7303(8)
_cell_length_b                   17.5503(8)
_cell_length_c                   18.9281(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5557.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    226(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      3.77
_cell_measurement_theta_max      57.02

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.708
_exptl_crystal_F_000             5528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    30.092
_shelx_estimated_absorpt_T_min   0.173
_shelx_estimated_absorpt_T_max   0.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_T_max  0.222
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      226(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76802
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.064
_diffrn_reflns_theta_max         57.116
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5699
_reflns_number_gt                4897
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+29.1897P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5699
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W3 W 0.51615(2) 0.65524(2) 0.55671(2) 0.02100(9) Uani 1 1 d . . . . .
W5 W 0.51651(2) 0.59346(2) 0.36462(2) 0.02099(9) Uani 1 1 d . . . . .
W2 W 0.36276(2) 0.54579(2) 0.59145(2) 0.02094(9) Uani 1 1 d . . . . .
W4 W 0.36321(2) 0.48443(2) 0.39980(2) 0.02244(9) Uani 1 1 d . . . . .
W1 W 0.49873(2) 0.57375(2) 0.71312(2) 0.02246(9) Uani 1 1 d . . . . .
Cu1 Cu 0.50008(7) 0.54835(7) 0.92408(6) 0.0327(3) Uani 1 1 d . . . . .
O4 O 0.5002(2) 0.5325(2) 0.5985(2) 0.0183(9) Uani 1 1 d . . . . .
O12 O 0.6239(3) 0.5583(3) 0.3793(2) 0.0250(10) Uani 1 1 d . . . . .
O10 O 0.3674(3) 0.5128(3) 0.4951(2) 0.0274(11) Uani 1 1 d . . . . .
O8 O 0.4021(3) 0.6426(3) 0.5631(2) 0.0262(10) Uani 1 1 d . . . . .
O11 O 0.5150(3) 0.6211(3) 0.4639(2) 0.0265(11) Uani 1 1 d . . . . .
O3 O 0.3890(3) 0.5744(3) 0.6881(2) 0.0263(10) Uani 1 1 d . . . . .
O14 O 0.5125(3) 0.5359(3) 0.2789(2) 0.0250(10) Uani 1 1 d . . . . .
O15 O 0.4022(3) 0.5819(3) 0.3716(2) 0.0268(11) Uani 1 1 d . . . . .
O5 O 0.5116(3) 0.6649(3) 0.6617(3) 0.0242(10) Uani 1 1 d . . . . .
O2 O 0.6098(3) 0.5540(3) 0.6949(2) 0.0253(10) Uani 1 1 d . . . . .
O6 O 0.6235(3) 0.6201(3) 0.5714(2) 0.0244(10) Uani 1 1 d . . . . .
O7 O 0.5268(3) 0.7499(3) 0.5446(3) 0.0323(12) Uani 1 1 d . . . . .
O1 O 0.4987(3) 0.6055(3) 0.7985(3) 0.0318(12) Uani 1 1 d . . . . .
O16 O 0.2637(3) 0.4908(3) 0.3832(3) 0.0354(12) Uani 1 1 d . . . . .
O9 O 0.2632(3) 0.5599(3) 0.5985(3) 0.0349(12) Uani 1 1 d . . . . .
O13 O 0.5280(3) 0.6811(3) 0.3285(3) 0.0349(12) Uani 1 1 d . . . . .
N3 N 0.5571(3) 0.4645(3) 0.8769(3) 0.0239(12) Uani 1 1 d . . . . .
N1 N 0.1025(3) 0.8769(3) 1.0425(3) 0.0285(14) Uani 1 1 d . . . . .
N2 N 0.4080(4) 0.6123(3) 0.9488(3) 0.0260(13) Uani 1 1 d . . . . .
C9 C 0.2848(4) 0.6421(4) 1.0080(3) 0.0239(14) Uani 1 1 d . . . . .
H9 H 0.242144 0.624963 1.036067 0.029 Uiso 1 1 calc R U . . .
C8 C 0.2873(4) 0.7176(4) 0.9857(4) 0.0231(14) Uani 1 1 d . . . . .
C4 C 0.1799(4) 0.7648(4) 1.0664(4) 0.0298(16) Uani 1 1 d . . . . .
H4 H 0.189114 0.723083 1.096431 0.036 Uiso 1 1 calc R U . . .
C3 C 0.2247(4) 0.7731(4) 1.0049(4) 0.0249(15) Uani 1 1 d . . . . .
C5 C 0.1220(5) 0.8177(4) 1.0833(4) 0.0295(16) Uani 1 1 d . . . . .
H5 H 0.094630 0.811726 1.126309 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7033(5) 0.3011(4) 0.7676(4) 0.0317(17) Uani 1 1 d . . . . .
C13 C 0.6529(4) 0.3581(4) 0.8036(4) 0.0238(14) Uani 1 1 d . . . . .
C7 C 0.3519(4) 0.7383(4) 0.9441(4) 0.0293(16) Uani 1 1 d . . . . .
H7 H 0.356019 0.788605 0.927528 0.035 Uiso 1 1 calc R U . . .
C12 C 0.6723(4) 0.4352(4) 0.8063(4) 0.0295(16) Uani 1 1 d . . . . .
H12 H 0.718189 0.453297 0.783135 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6239(4) 0.4848(4) 0.8430(4) 0.0243(14) Uani 1 1 d . . . . .
H11 H 0.638891 0.536400 0.844276 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3449(4) 0.5925(4) 0.9889(4) 0.0262(15) Uani 1 1 d . . . . .
H10 H 0.341569 0.541888 1.004806 0.031 Uiso 1 1 calc R U . . .
C2 C 0.2064(5) 0.8354(4) 0.9622(4) 0.0302(16) Uani 1 1 d . . . . .
H2 H 0.234726 0.844091 0.920137 0.036 Uiso 1 1 calc R U . . .
C1 C 0.1454(4) 0.8844(4) 0.9830(4) 0.0275(15) Uani 1 1 d . . . . .
H1 H 0.133513 0.925821 0.953315 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5819(5) 0.3372(4) 0.8379(4) 0.0357(18) Uani 1 1 d . . . . .
H14 H 0.564748 0.286227 0.836657 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5372(5) 0.3908(4) 0.8734(4) 0.0328(17) Uani 1 1 d . . . . .
H15 H 0.490387 0.374730 0.896442 0.039 Uiso 1 1 calc R U . . .
C6 C 0.4105(4) 0.6855(4) 0.9266(4) 0.0294(16) Uani 1 1 d . . . . .
H6 H 0.453609 0.701323 0.898273 0.035 Uiso 1 1 calc R U . . .
O1W O 0.8582(19) 0.438(2) 0.6811(17) 0.075(10) Uani 0.25 1 d G . P . .
H1WA H 0.824912 0.474991 0.676264 0.112 Uiso 0.25 1 d G U P . .
H1WB H 0.889762 0.447445 0.715851 0.112 Uiso 0.25 1 d G U P . .
N4 N 0.8011(6) 0.1930(5) 0.7088(5) 0.060(2) Uani 1 1 d . . . . .
C17 C 0.7835(6) 0.3167(6) 0.7548(6) 0.052(2) Uani 1 1 d . . . . .
H17 H 0.805227 0.364596 0.766133 0.063 Uiso 1 1 calc R U . . .
C20 C 0.7236(7) 0.1772(6) 0.7186(7) 0.073(4) Uani 1 1 d . . . . .
H20 H 0.702876 0.129520 0.705302 0.087 Uiso 1 1 calc R U . . .
C19 C 0.6752(7) 0.2304(5) 0.7478(6) 0.059(3) Uani 1 1 d . . . . .
H19 H 0.620947 0.218884 0.754703 0.071 Uiso 1 1 calc R U . . .
C16 C 0.8307(6) 0.2607(7) 0.7250(6) 0.069(4) Uani 1 1 d . . . . .
H16 H 0.884895 0.270783 0.716102 0.083 Uiso 1 1 calc R 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
W3 O7 1.686(5) . ?
W3 O11 1.857(5) . ?
W3 O6 1.920(5) . ?
W3 O8 1.925(5) . ?
W3 O5 1.996(5) . ?
W3 O4 2.310(4) . ?
W5 O13 1.695(5) . ?
W5 O14 1.913(5) . ?
W5 O12 1.920(5) . ?
W5 O15 1.928(5) . ?
W5 O11 1.941(5) . ?
W5 O4 2.336(4) 5_666 ?
W2 O9 1.689(5) . ?
W2 O8 1.900(5) . ?
W2 O10 1.914(5) . ?
W2 O12 1.922(5) 5_666 ?
W2 O3 1.948(5) . ?
W2 O4 2.314(4) . ?
W4 O16 1.698(5) . ?
W4 O10 1.873(5) . ?
W4 O15 1.907(5) . ?
W4 O6 1.926(5) 5_666 ?
W4 O2 1.967(5) 5_666 ?
W4 O4 2.305(4) 5_666 ?
W1 O1 1.710(5) . ?
W1 O5 1.885(5) . ?
W1 O3 1.896(5) . ?
W1 O2 1.922(5) . ?
W1 O14 1.939(5) 5_666 ?
W1 O4 2.288(4) . ?
Cu1 N2 1.962(6) . ?
Cu1 N3 1.968(6) . ?
Cu1 N1 2.249(6) 4_567 ?
N3 C11 1.337(9) . ?
N3 C15 1.338(9) . ?
N1 C5 1.336(10) . ?
N1 C1 1.342(10) . ?
N2 C10 1.346(10) . ?
N2 C6 1.353(10) . ?
C9 C10 1.378(10) . ?
C9 C8 1.391(10) . ?
C9 H9 0.9400 . ?
C8 C7 1.385(10) . ?
C8 C3 1.475(10) . ?
C4 C5 1.379(10) . ?
C4 C3 1.391(10) . ?
C4 H4 0.9400 . ?
C3 C2 1.393(10) . ?
C5 H5 0.9400 . ?
C18 C19 1.379(12) . ?
C18 C17 1.391(13) . ?
C18 C13 1.475(10) . ?
C13 C12 1.393(10) . ?
C13 C14 1.402(11) . ?
C7 C6 1.390(10) . ?
C7 H7 0.9400 . ?
C12 C11 1.376(10) . ?
C12 H12 0.9400 . ?
C11 H11 0.9400 . ?
C10 H10 0.9400 . ?
C2 C1 1.392(10) . ?
C2 H2 0.9400 . ?
C1 H1 0.9400 . ?
C14 C15 1.377(11) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C6 H6 0.9400 . ?
O1W H1WA 0.8600 . ?
O1W H1WB 0.8600 . ?
N4 C16 1.323(15) . ?
N4 C20 1.338(15) . ?
C17 C16 1.382(13) . ?
C17 H17 0.9400 . ?
C20 C19 1.353(13) . ?
C20 H20 0.9400 . ?
C19 H19 0.9400 . ?
C16 H16 0.9400 . ?

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
O7 W3 O11 101.0(2) . . ?
O7 W3 O6 103.8(2) . . ?
O11 W3 O6 92.5(2) . . ?
O7 W3 O8 103.1(2) . . ?
O11 W3 O8 90.7(2) . . ?
O6 W3 O8 151.8(2) . . ?
O7 W3 O5 93.1(2) . . ?
O11 W3 O5 165.8(2) . . ?
O6 W3 O5 85.34(19) . . ?
O8 W3 O5 84.83(19) . . ?
O7 W3 O4 167.7(2) . . ?
O11 W3 O4 91.26(19) . . ?
O6 W3 O4 76.06(17) . . ?
O8 W3 O4 75.91(17) . . ?
O5 W3 O4 74.59(17) . . ?
O13 W5 O14 98.1(2) . . ?
O13 W5 O12 104.1(2) . . ?
O14 W5 O12 89.2(2) . . ?
O13 W5 O15 103.6(2) . . ?
O14 W5 O15 88.2(2) . . ?
O12 W5 O15 152.2(2) . . ?
O13 W5 O11 99.5(2) . . ?
O14 W5 O11 162.4(2) . . ?
O12 W5 O11 87.3(2) . . ?
O15 W5 O11 86.9(2) . . ?
O13 W5 O4 173.6(2) . 5_666 ?
O14 W5 O4 75.49(18) . 5_666 ?
O12 W5 O4 76.39(18) . 5_666 ?
O15 W5 O4 76.19(17) . 5_666 ?
O11 W5 O4 86.89(18) . 5_666 ?
O9 W2 O8 103.5(2) . . ?
O9 W2 O10 99.1(2) . . ?
O8 W2 O10 89.3(2) . . ?
O9 W2 O12 103.3(2) . 5_666 ?
O8 W2 O12 153.1(2) . 5_666 ?
O10 W2 O12 89.0(2) . 5_666 ?
O9 W2 O3 96.3(2) . . ?
O8 W2 O3 87.5(2) . . ?
O10 W2 O3 164.5(2) . . ?
O12 W2 O3 87.0(2) 5_666 . ?
O9 W2 O4 171.8(2) . . ?
O8 W2 O4 76.26(19) . . ?
O10 W2 O4 89.09(19) . . ?
O12 W2 O4 76.87(18) 5_666 . ?
O3 W2 O4 75.43(18) . . ?
O16 W4 O10 101.4(2) . . ?
O16 W4 O15 103.0(2) . . ?
O10 W4 O15 91.0(2) . . ?
O16 W4 O6 103.2(2) . 5_666 ?
O10 W4 O6 88.6(2) . 5_666 ?
O15 W4 O6 153.4(2) . 5_666 ?
O16 W4 O2 94.5(2) . 5_666 ?
O10 W4 O2 163.8(2) . 5_666 ?
O15 W4 O2 88.6(2) . 5_666 ?
O6 W4 O2 84.5(2) 5_666 5_666 ?
O16 W4 O4 169.5(2) . 5_666 ?
O10 W4 O4 89.07(19) . 5_666 ?
O15 W4 O4 77.33(18) . 5_666 ?
O6 W4 O4 76.04(18) 5_666 5_666 ?
O2 W4 O4 75.00(18) 5_666 5_666 ?
O1 W1 O5 102.2(2) . . ?
O1 W1 O3 103.5(2) . . ?
O5 W1 O3 88.7(2) . . ?
O1 W1 O2 103.3(2) . . ?
O5 W1 O2 87.1(2) . . ?
O3 W1 O2 153.2(2) . . ?
O1 W1 O14 104.4(2) . 5_666 ?
O5 W1 O14 153.3(2) . 5_666 ?
O3 W1 O14 86.1(2) . 5_666 ?
O2 W1 O14 85.9(2) . 5_666 ?
O1 W1 O4 179.2(2) . . ?
O5 W1 O4 77.14(18) . . ?
O3 W1 O4 77.03(18) . . ?
O2 W1 O4 76.26(17) . . ?
O14 W1 O4 76.19(17) 5_666 . ?
N2 Cu1 N3 156.4(3) . . ?
N2 Cu1 N1 101.4(2) . 4_567 ?
N3 Cu1 N1 101.2(2) . 4_567 ?
W1 O4 W4 92.16(15) . 5_666 ?
W1 O4 W3 91.78(15) . . ?
W4 O4 W3 90.59(15) 5_666 . ?
W1 O4 W2 90.70(15) . . ?
W4 O4 W2 177.0(2) 5_666 . ?
W3 O4 W2 90.10(15) . . ?
W1 O4 W5 90.82(16) . 5_666 ?
W4 O4 W5 89.54(15) 5_666 5_666 ?
W3 O4 W5 177.4(2) . 5_666 ?
W2 O4 W5 89.64(15) . 5_666 ?
W5 O12 W2 117.1(2) . 5_666 ?
W4 O10 W2 175.1(3) . . ?
W2 O8 W3 117.6(2) . . ?
W3 O11 W5 175.5(3) . . ?
W1 O3 W2 116.8(2) . . ?
W5 O14 W1 117.5(2) . 5_666 ?
W4 O15 W5 116.9(2) . . ?
W1 O5 W3 116.5(2) . . ?
W1 O2 W4 116.6(2) . 5_666 ?
W3 O6 W4 117.1(2) . 5_666 ?
C11 N3 C15 116.2(6) . . ?
C11 N3 Cu1 115.1(5) . . ?
C15 N3 Cu1 128.6(5) . . ?
C5 N1 C1 115.5(6) . . ?
C5 N1 Cu1 118.5(5) . 4_467 ?
C1 N1 Cu1 125.9(5) . 4_467 ?
C10 N2 C6 116.4(6) . . ?
C10 N2 Cu1 127.1(5) . . ?
C6 N2 Cu1 116.4(5) . . ?
C10 C9 C8 120.1(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 C9 116.4(6) . . ?
C7 C8 C3 121.4(6) . . ?
C9 C8 C3 122.2(6) . . ?
C5 C4 C3 120.1(7) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C3 C2 116.6(7) . . ?
C4 C3 C8 121.3(7) . . ?
C2 C3 C8 122.1(7) . . ?
N1 C5 C4 124.1(7) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C19 C18 C17 117.3(8) . . ?
C19 C18 C13 122.7(8) . . ?
C17 C18 C13 119.9(7) . . ?
C12 C13 C14 115.7(6) . . ?
C12 C13 C18 122.8(7) . . ?
C14 C13 C18 121.4(7) . . ?
C8 C7 C6 120.8(7) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C11 C12 C13 119.8(7) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
N3 C11 C12 124.4(7) . . ?
N3 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
N2 C10 C9 123.9(7) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C1 C2 C3 118.9(7) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
N1 C1 C2 124.7(7) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C15 C14 C13 120.5(7) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
N3 C15 C14 123.3(7) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N2 C6 C7 122.5(7) . . ?
N2 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
H1WA O1W H1WB 109.5 . . ?
C16 N4 C20 121.0(8) . . ?
C16 C17 C18 118.8(9) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
N4 C20 C19 119.5(10) . . ?
N4 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C19 C18 121.9(10) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
N4 C16 C17 121.4(10) . . ?
N4 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?

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
O9 W2 O8 W3 174.6(3) . . . . ?
O10 W2 O8 W3 -86.2(3) . . . . ?
O12 W2 O8 W3 0.2(6) 5_666 . . . ?
O3 W2 O8 W3 78.7(3) . . . . ?
O4 W2 O8 W3 3.1(2) . . . . ?
O1 W1 O3 W2 177.3(3) . . . . ?
O5 W1 O3 W2 75.1(3) . . . . ?
O2 W1 O3 W2 -5.8(6) . . . . ?
O14 W1 O3 W2 -78.7(3) 5_666 . . . ?
O4 W1 O3 W2 -2.0(2) . . . . ?
O1 W1 O5 W3 179.5(3) . . . . ?
O3 W1 O5 W3 -77.0(3) . . . . ?
O2 W1 O5 W3 76.5(3) . . . . ?
O14 W1 O5 W3 1.6(6) 5_666 . . . ?
O4 W1 O5 W3 0.0(2) . . . . ?
C10 C9 C8 C7 0.5(10) . . . . ?
C10 C9 C8 C3 -179.8(7) . . . . ?
C5 C4 C3 C2 -1.4(11) . . . . ?
C5 C4 C3 C8 179.6(7) . . . . ?
C7 C8 C3 C4 -153.4(7) . . . . ?
C9 C8 C3 C4 26.9(11) . . . . ?
C7 C8 C3 C2 27.7(11) . . . . ?
C9 C8 C3 C2 -152.1(7) . . . . ?
C1 N1 C5 C4 -2.4(11) . . . . ?
Cu1 N1 C5 C4 175.5(6) 4_467 . . . ?
C3 C4 C5 N1 2.9(12) . . . . ?
C19 C18 C13 C12 -161.6(9) . . . . ?
C17 C18 C13 C12 20.8(11) . . . . ?
C19 C18 C13 C14 18.9(12) . . . . ?
C17 C18 C13 C14 -158.7(8) . . . . ?
C9 C8 C7 C6 -0.4(11) . . . . ?
C3 C8 C7 C6 179.8(7) . . . . ?
C14 C13 C12 C11 1.9(11) . . . . ?
C18 C13 C12 C11 -177.6(7) . . . . ?
C15 N3 C11 C12 -0.5(11) . . . . ?
Cu1 N3 C11 C12 -179.6(6) . . . . ?
C13 C12 C11 N3 -0.7(11) . . . . ?
C6 N2 C10 C9 -0.4(10) . . . . ?
Cu1 N2 C10 C9 175.5(5) . . . . ?
C8 C9 C10 N2 -0.1(11) . . . . ?
C4 C3 C2 C1 -0.3(10) . . . . ?
C8 C3 C2 C1 178.7(7) . . . . ?
C5 N1 C1 C2 0.6(10) . . . . ?
Cu1 N1 C1 C2 -177.1(6) 4_467 . . . ?
C3 C2 C1 N1 0.7(11) . . . . ?
C12 C13 C14 C15 -2.0(11) . . . . ?
C18 C13 C14 C15 177.5(7) . . . . ?
C11 N3 C15 C14 0.4(11) . . . . ?
Cu1 N3 C15 C14 179.3(6) . . . . ?
C13 C14 C15 N3 0.9(13) . . . . ?
C10 N2 C6 C7 0.4(11) . . . . ?
Cu1 N2 C6 C7 -175.9(6) . . . . ?
C8 C7 C6 N2 0.0(12) . . . . ?
C19 C18 C17 C16 -1.8(15) . . . . ?
C13 C18 C17 C16 176.0(9) . . . . ?
C16 N4 C20 C19 -2(2) . . . . ?
N4 C20 C19 C18 0(2) . . . . ?
C17 C18 C19 C20 1.7(17) . . . . ?
C13 C18 C19 C20 -176.0(11) . . . . ?
C20 N4 C16 C17 2.1(19) . . . . ?
C18 C17 C16 N4 -0.1(18) . . . . ?

_refine_diff_density_max         1.213
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.208

####################################################################### 
# 
# 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_mo_210813a
_database_code_depnum_ccdc_archive 'CCDC 2342760'
loop_
_audit_author_name
_audit_author_address
'Yuanhang Ren'
;Department of Chemistry, Fudan University
China
;
_audit_update_record             
;
2024-05-16 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H66 Cu N7 O34 S W10'
_chemical_formula_weight         3219.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4754(4)
_cell_length_b                   20.7480(6)
_cell_length_c                   22.0378(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.7830(10)
_cell_angle_gamma                90
_cell_volume                     7075.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    304(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      32.15

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.022
_exptl_crystal_F_000             5840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    16.596
_shelx_estimated_absorpt_T_min   0.241
_shelx_estimated_absorpt_T_max   0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_T_max  0.369
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      304(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            129253
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.963
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12506
_reflns_number_gt                10561
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0111P)²+258.3911P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.000080(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12506
_refine_ls_number_parameters     906
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT971_mo_210813a          
;
PROBLEM: Check Calcd Resid. Dens.  1.16Ang From W9              4.11 eA-3  
RESPONSE: The residual electron density around these W atoms is caused by the series termination errors. It is common in POMs compounds containing heavy metal atoms.
;
_vrf_PLAT220_mo_210813a          
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        9.3 Ratio 
RESPONSE: This is caused by the giant TBA molecules in the structure. The two C4 carbon chains of TBA molecules have slight disorder, but there is a scattered electron density of about 1.0 around them, which is not strong enough to obtain a stable model for further refinement. 
;
_vrf_PLAT342_mo_210813a          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0229 Ang.  
RESPONSE: This is caused by the giant TBA molecules in the structure. The two C4 carbon chains of TBA molecules have slight disorder, but there is a scattered electron density of about 1.0 around them, which is not strong enough to obtain a stable model for further refinement.
;
# end Validation Reply Form


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 0.44052(3) 0.15843(2) 0.16808(2) 0.02174(12) Uani 1 1 d . . . . .
W2 W 0.40539(3) 0.00259(2) 0.17529(2) 0.02234(12) Uani 1 1 d . . . . .
W3 W 0.43926(3) 0.16420(2) 0.31667(2) 0.02281(12) Uani 1 1 d . . . . .
W4 W 0.16573(3) 0.04246(2) 0.31875(2) 0.02422(12) Uani 1 1 d . . . . .
W5 W 0.40730(3) 0.00851(2) 0.32362(2) 0.02291(12) Uani 1 1 d . . . . .
W6 W 0.16259(3) 0.03158(3) 0.17083(2) 0.02575(13) Uani 1 1 d . . . . .
W7 W 0.03292(3) 0.13415(3) 0.23810(2) 0.02698(13) Uani 1 1 d . . . . .
W8 W 0.57267(3) 0.06686(2) 0.24761(2) 0.02492(13) Uani 1 1 d . . . . .
W9 W 0.19823(3) 0.19832(3) 0.31019(2) 0.02617(13) Uani 1 1 d . . . . .
W10 W 0.19880(3) 0.18699(3) 0.16196(2) 0.02633(13) Uani 1 1 d . . . . .
O1 O 0.3938(5) -0.0422(4) 0.2518(4) 0.0230(18) Uani 1 1 d . . . . .
O2 O 0.4505(5) 0.2084(4) 0.2401(4) 0.0259(19) Uani 1 1 d . . . . .
O3 O 0.2124(5) 0.2390(4) 0.2336(4) 0.0266(19) Uani 1 1 d . . . . .
O4 O 0.1546(5) -0.0105(4) 0.2476(4) 0.0272(19) Uani 1 1 d . . . . .
O5 O 0.2861(5) 0.0193(4) 0.1738(4) 0.0258(19) Uani 1 1 d . . . . .
O6 O 0.2858(5) 0.0275(4) 0.3199(4) 0.0243(18) Uani 1 1 d . . . . .
O7 O 0.5306(5) 0.0033(4) 0.1918(4) 0.0274(19) Uani 1 1 d . . . . .
O8 O 0.4235(5) 0.0776(4) 0.1262(4) 0.0243(18) Uani 1 1 d . . . . .
O9 O 0.0753(5) 0.1977(4) 0.2945(4) 0.028(2) Uani 1 1 d . . . . .
O10 O 0.0481(5) 0.0727(5) 0.3005(4) 0.031(2) Uani 1 1 d . . . . .
O11 O 0.4211(5) 0.0899(4) 0.3650(4) 0.028(2) Uani 1 1 d . . . . .
O12 O 0.1819(5) 0.1235(4) 0.3592(4) 0.029(2) Uani 1 1 d . . . . .
O13 O 0.1832(5) 0.1064(5) 0.1209(4) 0.030(2) Uani 1 1 d . . . . .
O14 O 0.5300(5) 0.0108(4) 0.3109(4) 0.0269(19) Uani 1 1 d . . . . .
O15 O 0.3192(5) 0.1789(4) 0.3112(4) 0.0247(19) Uani 1 1 d . . . . .
O16 O 0.0472(5) 0.0651(5) 0.1807(4) 0.031(2) Uani 1 1 d . . . . .
O17 O 0.1793(5) 0.1152(4) 0.2405(4) 0.0216(18) Uani 1 1 d . . . . .
O18 O 0.5578(5) 0.1290(4) 0.1842(4) 0.0247(19) Uani 1 1 d . . . . .
O19 O 0.3199(5) 0.1690(4) 0.1675(4) 0.0230(18) Uani 1 1 d . . . . .
O20 O 0.5574(5) 0.1356(4) 0.3055(4) 0.0258(19) Uani 1 1 d . . . . .
O21 O 0.1334(6) -0.0074(5) 0.3756(4) 0.039(2) Uani 1 1 d . . . . .
O22 O 0.4652(6) 0.2211(4) 0.3714(4) 0.033(2) Uani 1 1 d . . . . .
O23 O 0.0761(5) 0.1885(4) 0.1749(4) 0.032(2) Uani 1 1 d . . . . .
O24 O 0.4089(6) -0.0466(5) 0.3803(4) 0.036(2) Uani 1 1 d . . . . .
O25 O 0.4256(5) 0.0844(4) 0.2457(4) 0.0228(18) Uani 1 1 d . . . . .
O26 O 0.2013(6) 0.2415(5) 0.1045(5) 0.042(2) Uani 1 1 d . . . . .
O27 O 0.4108(6) -0.0576(5) 0.1230(4) 0.036(2) Uani 1 1 d . . . . .
O28 O -0.0766(6) 0.1471(5) 0.2358(4) 0.039(2) Uani 1 1 d . . . . .
O29 O 0.6824(6) 0.0547(5) 0.2487(5) 0.038(2) Uani 1 1 d . . . . .
O30 O 0.4664(6) 0.2096(4) 0.1092(4) 0.034(2) Uani 1 1 d . . . . .
O31 O 0.1359(6) -0.0273(5) 0.1197(4) 0.040(2) Uani 1 1 d . . . . .
O32 O 0.1994(6) 0.2602(5) 0.3613(5) 0.042(2) Uani 1 1 d . . . . .
O33 O 0.4628(6) 0.7411(5) 0.5098(5) 0.044(3) Uani 1 1 d G . . . .
H33C H 0.495019 0.748966 0.540489 0.066 Uiso 1 1 d G U . . .
H33D H 0.493997 0.733062 0.479304 0.066 Uiso 1 1 d G U . . .
C29 C 0.3544(9) 0.7061(7) 0.8270(6) 0.031(3) Uani 1 1 d . . . . .
H29 H 0.386564 0.673137 0.809747 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3068(8) 0.7461(6) 0.7903(6) 0.026(3) Uani 1 1 d . . . . .
C30 C 0.3557(9) 0.7137(6) 0.8884(6) 0.030(3) Uani 1 1 d . . . . .
H30 H 0.390557 0.686423 0.911550 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3768(10) 0.4086(7) 0.4134(7) 0.039(3) Uani 1 1 d . . . . .
H2 H 0.397785 0.436940 0.384366 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3442(9) 0.4314(7) 0.4683(6) 0.031(3) Uani 1 1 d . . . . .
C26 C 0.2636(8) 0.8000(6) 0.8814(5) 0.028(3) Uani 1 1 d . . . . .
H26 H 0.232265 0.832788 0.899686 0.034 Uiso 1 1 calc R U . . .
C1 C 0.3769(11) 0.3444(7) 0.4037(7) 0.045(4) Uani 1 1 d . . . . .
H1 H 0.394693 0.328737 0.366357 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2396(9) 0.7691(6) 0.6890(5) 0.030(3) Uani 1 1 d . . . . .
H22 H 0.197664 0.794230 0.707364 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3383(8) 0.5030(6) 0.4800(6) 0.028(3) Uani 1 1 d . . . . .
C11 C 0.2526(9) 0.8662(6) 0.4788(6) 0.028(3) Uani 1 1 d . . . . .
H11 H 0.213314 0.845375 0.453194 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2576(9) 0.9326(6) 0.4758(6) 0.032(3) Uani 1 1 d . . . . .
H12 H 0.221690 0.955196 0.449145 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3163(10) 0.3890(7) 0.5113(6) 0.035(3) Uani 1 1 d . . . . .
H4 H 0.294194 0.403634 0.547816 0.043 Uiso 1 1 calc R U . . .
C27 C 0.2617(9) 0.7957(7) 0.8193(6) 0.030(3) Uani 1 1 d . . . . .
H27 H 0.230591 0.825573 0.796402 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3218(9) 0.3243(6) 0.4989(7) 0.037(3) Uani 1 1 d . . . . .
H5 H 0.303976 0.294872 0.528019 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3556(9) 0.8620(6) 0.5534(6) 0.032(3) Uani 1 1 d . . . . .
H15 H 0.389123 0.838118 0.580527 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3293(10) 1.0360(6) 0.5067(6) 0.034(3) Uani 1 1 d . . . . .
C19 C 0.4082(10) 1.0634(7) 0.5178(8) 0.043(4) Uani 1 1 d . . . . .
H19 H 0.455261 1.039099 0.530967 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2603(12) 1.0756(7) 0.4866(7) 0.047(4) Uani 1 1 d . . . . .
H17 H 0.205658 1.058758 0.478473 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2777(15) 1.1411(8) 0.4794(8) 0.062(5) Uani 1 1 d . . . . .
H16 H 0.232189 1.167393 0.466892 0.074 Uiso 1 1 calc R U . . .
C20 C 0.4149(14) 1.1312(8) 0.5081(9) 0.065(5) Uani 1 1 d . U . . .
H20 H 0.468302 1.150130 0.516201 0.078 Uiso 1 1 calc R U . . .
C10 C 0.2699(8) 0.5922(6) 0.5253(5) 0.026(3) Uani 1 1 d . . . . .
H10 H 0.226266 0.607474 0.550124 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2378(9) 0.7605(7) 0.6275(6) 0.036(3) Uani 1 1 d . . . . .
H21 H 0.192574 0.778723 0.605158 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3165(8) 0.9656(6) 0.5125(5) 0.025(3) Uani 1 1 d . . . . .
C9 C 0.2759(8) 0.5277(6) 0.5167(6) 0.029(3) Uani 1 1 d . . . . .
H9 H 0.237567 0.500090 0.535907 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3630(9) 0.7029(6) 0.6929(5) 0.027(3) Uani 1 1 d . . . . .
H24 H 0.405913 0.680984 0.714406 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3855(9) 0.6117(6) 0.4650(6) 0.033(3) Uani 1 1 d . . . . .
H6 H 0.423638 0.640208 0.446787 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3586(9) 0.6980(6) 0.6310(6) 0.029(3) Uani 1 1 d . . . . .
H25 H 0.399887 0.673174 0.611549 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3031(8) 0.7407(6) 0.7238(5) 0.023(3) Uani 1 1 d . . . . .
C7 C 0.3953(9) 0.5468(7) 0.4549(6) 0.038(3) Uani 1 1 d . . . . .
H7 H 0.440401 0.532173 0.431037 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3648(9) 0.9287(6) 0.5533(6) 0.029(3) Uani 1 1 d . . . . .
H14 H 0.403012 0.948566 0.580372 0.035 Uiso 1 1 calc R U . . .
Cu1 Cu 0.30553(10) 0.73251(7) 0.50765(6) 0.0236(3) Uani 1 1 d . . . . .
N4 N 0.3531(10) 1.1689(6) 0.4889(6) 0.052(4) Uani 1 1 d . . . . .
N3 N 0.3005(7) 0.8303(5) 0.5160(4) 0.025(2) Uani 1 1 d . . . . .
N6 N 0.3090(7) 0.7588(5) 0.9171(4) 0.026(2) Uani 1 1 d . . . . .
N5 N 0.2989(7) 0.7268(5) 0.5976(4) 0.025(2) Uani 1 1 d . . . . .
N2 N 0.3230(7) 0.6355(5) 0.5001(5) 0.028(2) Uani 1 1 d . . . . .
N1 N 0.3520(8) 0.3026(5) 0.4464(6) 0.039(3) Uani 1 1 d . . . . .
O35 O 0.1450(7) 0.7239(6) 0.5030(5) 0.058(3) Uani 1 1 d . . . . .
S1A S 0.0711(9) 0.6837(9) 0.5157(6) 0.063(6) Uani 0.40(2) 1 d D . P A 2
S1B S 0.0515(8) 0.7249(8) 0.4989(8) 0.106(5) Uani 0.60(2) 1 d D . P A 1
C71B C -0.004(5) 0.721(4) 0.563(4) 0.215(3) Uani 0.60(2) 1 d . U P A 1
H71A H -0.022428 0.677634 0.569625 0.322 Uiso 0.60(2) 1 calc R U P A 1
H71B H -0.052869 0.749045 0.560212 0.322 Uiso 0.60(2) 1 calc R U P A 1
H71C H 0.032920 0.734498 0.596307 0.322 Uiso 0.60(2) 1 calc R U P A 1
C72B C 0.022(4) 0.654(2) 0.460(2) 0.122(3) Uani 0.60(2) 1 d D U P A 1
H72A H 0.035244 0.657996 0.418119 0.183 Uiso 0.60(2) 1 calc R U P A 1
H72B H -0.038886 0.646449 0.464660 0.183 Uiso 0.60(2) 1 calc R U P A 1
H72C H 0.053465 0.617985 0.477265 0.183 Uiso 0.60(2) 1 calc R U P A 1
C42 C 0.8852(16) 0.9733(13) 0.1827(11) 0.091(7) Uiso 1 1 d . . . B 2
H42A H 0.944398 0.958316 0.185985 0.110 Uiso 1 1 calc R U . B 2
H42B H 0.884391 1.018401 0.194232 0.110 Uiso 1 1 calc R U . B 2
C43 C 0.8552(17) 0.9675(14) 0.1171(12) 0.105(8) Uiso 1 1 d D . . B 2
H43A H 0.843697 0.922281 0.109064 0.126 Uiso 1 1 calc R U . B 2
H43B H 0.800576 0.990114 0.113034 0.126 Uiso 1 1 calc R U . B 2
C44 C 0.912(2) 0.9909(16) 0.0701(14) 0.138(12) Uiso 1 1 d D . . B 2
H44A H 0.885235 0.983565 0.031066 0.207 Uiso 1 1 calc R U . B 2
H44B H 0.965872 0.968459 0.072488 0.207 Uiso 1 1 calc R U . B 2
H44C H 0.921405 1.036244 0.075635 0.207 Uiso 1 1 calc R U . B 2
C53 C 1.0674(16) 0.8291(13) 0.2751(11) 0.093(7) Uiso 1 1 d D . . C 2
H53A H 1.080628 0.789377 0.253833 0.111 Uiso 1 1 calc R U . C 2
H53B H 1.102792 0.862911 0.257904 0.111 Uiso 1 1 calc R U . C 2
C54 C 1.0906(19) 0.8214(15) 0.3383(12) 0.120(10) Uiso 1 1 d D . . C 2
H54A H 1.125169 0.783362 0.343387 0.181 Uiso 1 1 calc R U . C 2
H54B H 1.039086 0.817556 0.361810 0.181 Uiso 1 1 calc R U . C 2
H54C H 1.122943 0.858369 0.351799 0.181 Uiso 1 1 calc R U . C 2
N7 N 0.8620(8) 0.9356(6) 0.2905(6) 0.043(3) Uani 1 1 d . . . . .
C51 C 0.9558(9) 0.9101(7) 0.2935(8) 0.044(4) Uani 1 1 d . . . . .
H51A H 0.993237 0.941508 0.274538 0.053 Uiso 1 1 calc R U . . .
H51B H 0.973421 0.906637 0.335761 0.053 Uiso 1 1 calc R U . . .
C41 C 0.8306(10) 0.9357(9) 0.2263(8) 0.053(4) Uani 1 1 d . . . . .
C61 C 0.8035(10) 0.8884(8) 0.3257(8) 0.051(4) Uani 1 1 d . . . . .
H61A H 0.800474 0.847947 0.303631 0.061 Uiso 1 1 calc R U . . .
H61B H 0.830117 0.879658 0.364934 0.061 Uiso 1 1 calc R U . . .
C31 C 0.8610(9) 1.0018(7) 0.3177(9) 0.052(5) Uani 1 1 d . . . . .
H31A H 0.894972 1.029969 0.292332 0.062 Uiso 1 1 calc R U . . .
H31B H 0.801948 1.017507 0.316467 0.062 Uiso 1 1 calc R U . . .
C52 C 0.9691(12) 0.8462(9) 0.2635(10) 0.067(5) Uani 1 1 d . . . . .
H52A H 0.956391 0.848915 0.220400 0.080 Uiso 1 1 calc R U . C 2
H52B H 0.932063 0.813699 0.281243 0.080 Uiso 1 1 calc R U . C 2
C62 C 0.7109(11) 0.9132(10) 0.3355(10) 0.068(6) Uani 1 1 d . . . . .
H62A H 0.708324 0.932973 0.375352 0.081 Uiso 1 1 calc R U . . .
H62B H 0.698519 0.946519 0.305741 0.081 Uiso 1 1 calc R U . . .
C32 C 0.8942(11) 1.0074(8) 0.3815(8) 0.053(4) Uani 1 1 d . . . . .
H32A H 0.952685 0.990744 0.384058 0.063 Uiso 1 1 calc R U . . .
H32B H 0.858358 0.982080 0.408215 0.063 Uiso 1 1 calc R U . . .
C33 C 0.8934(13) 1.0791(9) 0.4020(9) 0.065(5) Uiso 1 1 d . . . . .
H33A H 0.916690 1.106091 0.370148 0.078 Uiso 1 1 calc R U . . .
H33B H 0.834481 1.092711 0.409278 0.078 Uiso 1 1 calc R U . . .
C63 C 0.6415(18) 0.8624(14) 0.3309(13) 0.108(9) Uiso 1 1 d . . . . .
H63A H 0.662711 0.821960 0.347301 0.129 Uiso 1 1 calc R U . . .
H63B H 0.591463 0.875492 0.353969 0.129 Uiso 1 1 calc R U . . .
C34 C 0.9471(18) 1.0870(14) 0.4593(12) 0.111(9) Uiso 1 1 d . . . . .
H34A H 1.003016 1.068087 0.453603 0.167 Uiso 1 1 calc R U . . .
H34B H 0.918809 1.065811 0.492289 0.167 Uiso 1 1 calc R U . . .
H34C H 0.953490 1.131975 0.468394 0.167 Uiso 1 1 calc R U . . .
C64 C 0.618(2) 0.8549(18) 0.2696(16) 0.155(14) Uiso 1 1 d . . . . .
H64A H 0.617167 0.896296 0.250220 0.232 Uiso 1 1 calc R U . . .
H64B H 0.562378 0.835316 0.266554 0.232 Uiso 1 1 calc R U . . .
H64C H 0.660129 0.827870 0.250165 0.232 Uiso 1 1 calc R U . . .
C72A C -0.015(6) 0.700(4) 0.466(4) 0.125(3) Uani 0.40(2) 1 d . U P A 2
H72D H -0.03(2) 0.76(2) 0.463(17) 0.187 Uiso 0.40(2) 1 calc R U P A 2
H72E H -0.08(2) 0.67(2) 0.485(14) 0.187 Uiso 0.40(2) 1 calc R U P A 2
H72F H 0.002(15) 0.68(2) 0.413(18) 0.187 Uiso 0.40(2) 1 calc R U P A 2
C71A C 0.026(4) 0.690(3) 0.586(2) 0.090(3) Uani 0.40(2) 1 d D U P A 2
H71D H 0.057038 0.664149 0.614212 0.136 Uiso 0.40(2) 1 calc R U P A 2
H71E H -0.033474 0.676244 0.583484 0.136 Uiso 0.40(2) 1 calc R U P A 2
H71F H 0.027516 0.734569 0.598597 0.136 Uiso 0.40(2) 1 calc R 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
W1 O30 1.728(9) . ?
W1 O19 1.879(8) . ?
W1 O2 1.900(8) . ?
W1 O8 1.930(8) . ?
W1 O18 1.943(8) . ?
W1 O25 2.313(8) . ?
W2 O27 1.703(9) . ?
W2 O5 1.879(8) . ?
W2 O8 1.918(8) . ?
W2 O1 1.936(8) . ?
W2 O7 1.966(8) . ?
W2 O25 2.318(8) . ?
W3 O22 1.730(8) . ?
W3 O15 1.884(8) . ?
W3 O11 1.896(9) . ?
W3 O2 1.931(9) . ?
W3 O20 1.941(8) . ?
W3 O25 2.285(8) . ?
W4 O21 1.704(10) . ?
W4 O6 1.884(8) . ?
W4 O12 1.919(9) . ?
W4 O4 1.920(9) . ?
W4 O10 1.962(8) . ?
W4 O17 2.303(8) . ?
W5 O24 1.693(9) . ?
W5 O1 1.909(8) . ?
W5 O6 1.922(8) . ?
W5 O14 1.923(8) . ?
W5 O11 1.929(9) . ?
W5 O25 2.349(8) . ?
W6 O31 1.709(9) . ?
W6 O4 1.909(8) . ?
W6 O5 1.928(8) . ?
W6 O16 1.931(8) . ?
W6 O13 1.932(9) . ?
W6 O17 2.328(8) . ?
W7 O28 1.716(9) . ?
W7 O10 1.887(9) . ?
W7 O23 1.920(9) . ?
W7 O9 1.922(9) . ?
W7 O16 1.926(9) . ?
W7 O17 2.300(8) . ?
W8 O29 1.716(9) . ?
W8 O7 1.912(9) . ?
W8 O18 1.914(9) . ?
W8 O20 1.930(8) . ?
W8 O14 1.939(9) . ?
W8 O25 2.305(8) . ?
W9 O32 1.707(9) . ?
W9 O3 1.902(9) . ?
W9 O12 1.910(9) . ?
W9 O15 1.915(8) . ?
W9 O9 1.929(8) . ?
W9 O17 2.326(8) . ?
W10 O26 1.698(10) . ?
W10 O19 1.914(8) . ?
W10 O13 1.914(10) . ?
W10 O3 1.923(9) . ?
W10 O23 1.925(9) . ?
W10 O17 2.306(8) . ?
O33 Cu1 2.440(10) . ?
O33 H33C 0.8498 . ?
O33 H33D 0.8501 . ?
C29 C30 1.361(17) . ?
C29 C28 1.367(18) . ?
C29 H29 0.9300 . ?
C28 C27 1.402(18) . ?
C28 C23 1.469(16) . ?
C30 N6 1.347(16) . ?
C30 H30 0.9300 . ?
C2 C1 1.35(2) . ?
C2 C3 1.399(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(19) . ?
C3 C8 1.511(18) . ?
C26 N6 1.353(16) . ?
C26 C27 1.371(17) . ?
C26 H26 0.9300 . ?
C1 N1 1.341(19) . ?
C1 H1 0.9300 . ?
C22 C21 1.368(17) . ?
C22 C23 1.370(17) . ?
C22 H22 0.9300 . ?
C8 C9 1.368(18) . ?
C8 C7 1.387(19) . ?
C11 N3 1.326(16) . ?
C11 C12 1.382(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(18) . ?
C12 H12 0.9300 . ?
C4 C5 1.373(19) . ?
C4 H4 0.9300 . ?
C27 H27 0.9300 . ?
C5 N1 1.333(19) . ?
C5 H5 0.9300 . ?
C15 N3 1.349(17) . ?
C15 C14 1.392(18) . ?
C15 H15 0.9300 . ?
C18 C19 1.37(2) . ?
C18 C17 1.41(2) . ?
C18 C13 1.480(17) . ?
C19 C20 1.43(2) . ?
C19 H19 0.9300 . ?
C17 C16 1.40(2) . ?
C17 H17 0.9300 . ?
C16 N4 1.32(2) . ?
C16 H16 0.9300 . ?
C20 N4 1.30(2) . ?
C20 H20 0.9300 . ?
C10 N2 1.343(16) . ?
C10 C9 1.356(18) . ?
C10 H10 0.9300 . ?
C21 N5 1.355(16) . ?
C21 H21 0.9300 . ?
C13 C14 1.390(18) . ?
C9 H9 0.9300 . ?
C24 C25 1.368(17) . ?
C24 C23 1.399(17) . ?
C24 H24 0.9300 . ?
C6 N2 1.341(16) . ?
C6 C7 1.373(19) . ?
C6 H6 0.9300 . ?
C25 N5 1.316(16) . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
Cu1 N5 1.990(10) . ?
Cu1 N6 2.004(10) 4_575 ?
Cu1 N2 2.038(11) . ?
Cu1 N3 2.038(11) . ?
Cu1 O35 2.492(11) . ?
O35 S1A 1.446(18) . ?
O35 S1B 1.448(16) . ?
S1A C71A 1.71(4) . ?
S1A C72A 1.76(8) . ?
S1B C71B 1.66(8) . ?
S1B C72B 1.76(4) . ?
C71B H71A 0.9600 . ?
C71B H71B 0.9600 . ?
C71B H71C 0.9600 . ?
C72B H72A 0.9600 . ?
C72B H72B 0.9600 . ?
C72B H72C 0.9600 . ?
C42 C41 1.51(3) . ?
C42 C43 1.52(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.45(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C53 C54 1.44(3) . ?
C53 C52 1.58(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
N7 C41 1.49(2) . ?
N7 C31 1.499(19) . ?
N7 C51 1.545(17) . ?
N7 C61 1.55(2) . ?
C51 C52 1.50(2) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C61 C62 1.54(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C31 C32 1.49(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C62 C63 1.51(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C32 C33 1.55(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.51(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C63 C64 1.40(4) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C72A H72D 1.3(4) . ?
C72A H72E 1.3(4) . ?
C72A H72F 1.3(4) . ?
C71A H71D 0.9600 . ?
C71A H71E 0.9600 . ?
C71A H71F 0.9600 . ?

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
O30 W1 O19 99.4(4) . . ?
O30 W1 O2 105.9(4) . . ?
O19 W1 O2 90.7(4) . . ?
O30 W1 O8 101.9(4) . . ?
O19 W1 O8 88.2(3) . . ?
O2 W1 O8 151.9(3) . . ?
O30 W1 O18 96.0(4) . . ?
O19 W1 O18 164.4(3) . . ?
O2 W1 O18 87.4(4) . . ?
O8 W1 O18 86.3(3) . . ?
O30 W1 O25 171.9(4) . . ?
O19 W1 O25 88.5(3) . . ?
O2 W1 O25 75.7(3) . . ?
O8 W1 O25 76.2(3) . . ?
O18 W1 O25 76.1(3) . . ?
O27 W2 O5 100.4(4) . . ?
O27 W2 O8 101.8(4) . . ?
O5 W2 O8 89.5(4) . . ?
O27 W2 O1 104.1(4) . . ?
O5 W2 O1 90.1(3) . . ?
O8 W2 O1 153.7(3) . . ?
O27 W2 O7 94.2(4) . . ?
O5 W2 O7 165.4(4) . . ?
O8 W2 O7 86.9(4) . . ?
O1 W2 O7 86.9(3) . . ?
O27 W2 O25 169.4(4) . . ?
O5 W2 O25 90.0(3) . . ?
O8 W2 O25 76.3(3) . . ?
O1 W2 O25 77.4(3) . . ?
O7 W2 O25 75.4(3) . . ?
O22 W3 O15 98.8(4) . . ?
O22 W3 O11 101.4(4) . . ?
O15 W3 O11 90.8(4) . . ?
O22 W3 O2 105.2(4) . . ?
O15 W3 O2 88.1(4) . . ?
O11 W3 O2 153.2(3) . . ?
O22 W3 O20 95.0(4) . . ?
O15 W3 O20 166.1(4) . . ?
O11 W3 O20 88.2(4) . . ?
O2 W3 O20 86.5(4) . . ?
O22 W3 O25 171.6(4) . . ?
O15 W3 O25 89.5(3) . . ?
O11 W3 O25 77.4(3) . . ?
O2 W3 O25 75.8(3) . . ?
O20 W3 O25 76.7(3) . . ?
O21 W4 O6 100.9(4) . . ?
O21 W4 O12 103.1(4) . . ?
O6 W4 O12 90.9(4) . . ?
O21 W4 O4 103.2(4) . . ?
O6 W4 O4 89.7(3) . . ?
O12 W4 O4 153.0(4) . . ?
O21 W4 O10 93.6(4) . . ?
O6 W4 O10 165.4(4) . . ?
O12 W4 O10 86.0(4) . . ?
O4 W4 O10 86.7(4) . . ?
O21 W4 O17 168.0(4) . . ?
O6 W4 O17 91.0(3) . . ?
O12 W4 O17 76.2(3) . . ?
O4 W4 O17 76.8(3) . . ?
O10 W4 O17 74.4(3) . . ?
O24 W5 O1 103.9(4) . . ?
O24 W5 O6 100.0(4) . . ?
O1 W5 O6 89.0(3) . . ?
O24 W5 O14 96.9(4) . . ?
O1 W5 O14 89.4(3) . . ?
O6 W5 O14 162.9(4) . . ?
O24 W5 O11 104.0(4) . . ?
O1 W5 O11 152.1(4) . . ?
O6 W5 O11 86.7(4) . . ?
O14 W5 O11 86.8(4) . . ?
O24 W5 O25 172.3(4) . . ?
O1 W5 O25 77.1(3) . . ?
O6 W5 O25 87.7(3) . . ?
O14 W5 O25 75.4(3) . . ?
O11 W5 O25 75.2(3) . . ?
O31 W6 O4 103.9(4) . . ?
O31 W6 O5 99.1(4) . . ?
O4 W6 O5 89.2(3) . . ?
O31 W6 O16 96.7(4) . . ?
O4 W6 O16 89.6(4) . . ?
O5 W6 O16 164.0(4) . . ?
O31 W6 O13 103.9(4) . . ?
O4 W6 O13 152.2(4) . . ?
O5 W6 O13 87.3(4) . . ?
O16 W6 O13 86.3(4) . . ?
O31 W6 O17 172.3(4) . . ?
O4 W6 O17 76.4(3) . . ?
O5 W6 O17 88.5(3) . . ?
O16 W6 O17 75.7(3) . . ?
O13 W6 O17 76.0(3) . . ?
O28 W7 O10 103.9(4) . . ?
O28 W7 O23 103.9(4) . . ?
O10 W7 O23 152.2(4) . . ?
O28 W7 O9 103.9(4) . . ?
O10 W7 O9 87.4(4) . . ?
O23 W7 O9 87.0(4) . . ?
O28 W7 O16 102.7(4) . . ?
O10 W7 O16 87.8(4) . . ?
O23 W7 O16 85.2(4) . . ?
O9 W7 O16 153.4(3) . . ?
O28 W7 O17 179.0(4) . . ?
O10 W7 O17 75.8(3) . . ?
O23 W7 O17 76.4(3) . . ?
O9 W7 O17 77.0(3) . . ?
O16 W7 O17 76.4(3) . . ?
O29 W8 O7 103.7(4) . . ?
O29 W8 O18 102.6(4) . . ?
O7 W8 O18 87.6(4) . . ?
O29 W8 O20 103.2(4) . . ?
O7 W8 O20 153.0(3) . . ?
O18 W8 O20 88.3(4) . . ?
O29 W8 O14 104.4(4) . . ?
O7 W8 O14 86.1(4) . . ?
O18 W8 O14 153.0(3) . . ?
O20 W8 O14 85.5(4) . . ?
O29 W8 O25 179.3(4) . . ?
O7 W8 O25 76.7(3) . . ?
O18 W8 O25 76.8(3) . . ?
O20 W8 O25 76.4(3) . . ?
O14 W8 O25 76.2(3) . . ?
O32 W9 O3 104.6(4) . . ?
O32 W9 O12 103.7(4) . . ?
O3 W9 O12 151.7(4) . . ?
O32 W9 O15 98.6(4) . . ?
O3 W9 O15 88.8(3) . . ?
O12 W9 O15 87.7(3) . . ?
O32 W9 O9 97.1(4) . . ?
O3 W9 O9 88.2(4) . . ?
O12 W9 O9 87.6(4) . . ?
O15 W9 O9 164.3(4) . . ?
O32 W9 O17 173.4(4) . . ?
O3 W9 O17 76.0(3) . . ?
O12 W9 O17 75.8(3) . . ?
O15 W9 O17 88.0(3) . . ?
O9 W9 O17 76.3(3) . . ?
O26 W10 O19 98.4(4) . . ?
O26 W10 O13 103.5(4) . . ?
O19 W10 O13 88.6(3) . . ?
O26 W10 O3 103.6(4) . . ?
O19 W10 O3 87.8(3) . . ?
O13 W10 O3 152.9(4) . . ?
O26 W10 O23 97.6(4) . . ?
O19 W10 O23 164.0(4) . . ?
O13 W10 O23 88.0(4) . . ?
O3 W10 O23 88.1(4) . . ?
O26 W10 O17 173.7(4) . . ?
O19 W10 O17 87.9(3) . . ?
O13 W10 O17 76.9(3) . . ?
O3 W10 O17 76.1(3) . . ?
O23 W10 O17 76.1(3) . . ?
W5 O1 W2 116.6(4) . . ?
W1 O2 W3 117.6(4) . . ?
W9 O3 W10 117.8(4) . . ?
W6 O4 W4 117.1(4) . . ?
W2 O5 W6 176.8(5) . . ?
W4 O6 W5 177.1(5) . . ?
W8 O7 W2 116.8(4) . . ?
W2 O8 W1 117.1(4) . . ?
W7 O9 W9 116.5(4) . . ?
W7 O10 W4 118.1(4) . . ?
W3 O11 W5 117.6(4) . . ?
W9 O12 W4 117.8(4) . . ?
W10 O13 W6 117.0(4) . . ?
W5 O14 W8 117.8(4) . . ?
W3 O15 W9 175.9(5) . . ?
W7 O16 W6 117.2(4) . . ?
W7 O17 W4 91.7(3) . . ?
W7 O17 W10 90.6(3) . . ?
W4 O17 W10 177.7(4) . . ?
W7 O17 W9 90.2(3) . . ?
W4 O17 W9 90.2(3) . . ?
W10 O17 W9 90.0(3) . . ?
W7 O17 W6 90.7(3) . . ?
W4 O17 W6 89.7(3) . . ?
W10 O17 W6 90.1(3) . . ?
W9 O17 W6 179.2(4) . . ?
W8 O18 W1 116.6(4) . . ?
W1 O19 W10 174.3(5) . . ?
W8 O20 W3 115.7(4) . . ?
W7 O23 W10 116.8(4) . . ?
W3 O25 W8 91.1(3) . . ?
W3 O25 W1 90.9(3) . . ?
W8 O25 W1 90.6(3) . . ?
W3 O25 W2 177.4(4) . . ?
W8 O25 W2 91.2(3) . . ?
W1 O25 W2 90.3(3) . . ?
W3 O25 W5 89.8(3) . . ?
W8 O25 W5 90.6(3) . . ?
W1 O25 W5 178.7(4) . . ?
W2 O25 W5 89.0(3) . . ?
Cu1 O33 H33C 127.1 . . ?
Cu1 O33 H33D 123.2 . . ?
H33C O33 H33D 109.5 . . ?
C30 C29 C28 121.2(13) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C28 C27 116.3(12) . . ?
C29 C28 C23 123.9(12) . . ?
C27 C28 C23 119.8(12) . . ?
N6 C30 C29 123.2(12) . . ?
N6 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C1 C2 C3 118.1(14) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 120.2(13) . . ?
C4 C3 C8 119.6(11) . . ?
C2 C3 C8 120.2(13) . . ?
N6 C26 C27 122.9(11) . . ?
N6 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
N1 C1 C2 121.8(14) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C21 C22 C23 120.3(12) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C9 C8 C7 116.7(12) . . ?
C9 C8 C3 120.9(12) . . ?
C7 C8 C3 122.4(12) . . ?
N3 C11 C12 123.9(12) . . ?
N3 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
C11 C12 C13 120.0(12) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C3 C4 C5 118.1(13) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C26 C27 C28 120.0(12) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
N1 C5 C4 121.8(13) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N3 C15 C14 123.3(13) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C19 C18 C17 118.8(13) . . ?
C19 C18 C13 121.1(13) . . ?
C17 C18 C13 120.0(13) . . ?
C18 C19 C20 116.8(16) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 H19 121.6 . . ?
C16 C17 C18 117.1(17) . . ?
C16 C17 H17 121.5 . . ?
C18 C17 H17 121.5 . . ?
N4 C16 C17 125.6(19) . . ?
N4 C16 H16 117.2 . . ?
C17 C16 H16 117.2 . . ?
N4 C20 C19 125.9(18) . . ?
N4 C20 H20 117.0 . . ?
C19 C20 H20 117.0 . . ?
N2 C10 C9 124.0(12) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N5 C21 C22 122.9(12) . . ?
N5 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C14 C13 C12 116.6(11) . . ?
C14 C13 C18 121.8(12) . . ?
C12 C13 C18 121.5(12) . . ?
C10 C9 C8 120.2(12) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C25 C24 C23 120.2(11) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
N2 C6 C7 122.5(12) . . ?
N2 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
N5 C25 C24 123.3(12) . . ?
N5 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C22 C23 C24 116.3(11) . . ?
C22 C23 C28 122.9(11) . . ?
C24 C23 C28 120.8(11) . . ?
C6 C7 C8 120.4(12) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C13 C14 C15 119.6(12) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N5 Cu1 N6 177.8(4) . 4_575 ?
N5 Cu1 N2 91.8(4) . . ?
N6 Cu1 N2 90.1(4) 4_575 . ?
N5 Cu1 N3 88.1(4) . . ?
N6 Cu1 N3 90.1(4) 4_575 . ?
N2 Cu1 N3 174.5(4) . . ?
N5 Cu1 O33 92.8(4) . . ?
N6 Cu1 O33 88.5(4) 4_575 . ?
N2 Cu1 O33 86.6(4) . . ?
N3 Cu1 O33 88.0(4) . . ?
N5 Cu1 O35 88.4(4) . . ?
N6 Cu1 O35 90.3(4) 4_575 . ?
N2 Cu1 O35 93.4(4) . . ?
N3 Cu1 O35 92.1(4) . . ?
O33 Cu1 O35 178.8(4) . . ?
C20 N4 C16 115.7(15) . . ?
C11 N3 C15 116.5(11) . . ?
C11 N3 Cu1 121.6(8) . . ?
C15 N3 Cu1 121.1(9) . . ?
C30 N6 C26 116.3(10) . . ?
C30 N6 Cu1 123.6(8) . 4_576 ?
C26 N6 Cu1 120.2(8) . 4_576 ?
C25 N5 C21 116.9(10) . . ?
C25 N5 Cu1 122.6(9) . . ?
C21 N5 Cu1 119.9(8) . . ?
C6 N2 C10 116.3(11) . . ?
C6 N2 Cu1 120.6(9) . . ?
C10 N2 Cu1 122.9(9) . . ?
C5 N1 C1 119.9(12) . . ?
S1A O35 Cu1 145.5(11) . . ?
S1B O35 Cu1 175.0(11) . . ?
O35 S1A C71A 118(3) . . ?
O35 S1A C72A 111(3) . . ?
C71A S1A C72A 103(4) . . ?
O35 S1B C71B 118(3) . . ?
O35 S1B C72B 106(2) . . ?
C71B S1B C72B 104(4) . . ?
S1B C71B H71A 109.5 . . ?
S1B C71B H71B 109.5 . . ?
H71A C71B H71B 109.5 . . ?
S1B C71B H71C 109.5 . . ?
H71A C71B H71C 109.5 . . ?
H71B C71B H71C 109.5 . . ?
S1B C72B H72A 109.5 . . ?
S1B C72B H72B 109.5 . . ?
H72A C72B H72B 109.5 . . ?
S1B C72B H72C 109.5 . . ?
H72A C72B H72C 109.5 . . ?
H72B C72B H72C 109.5 . . ?
C41 C42 C43 114(2) . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 C42 118(3) . . ?
C44 C43 H43A 107.7 . . ?
C42 C43 H43A 107.7 . . ?
C44 C43 H43B 107.7 . . ?
C42 C43 H43B 107.7 . . ?
H43A C43 H43B 107.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C54 C53 C52 114(2) . . ?
C54 C53 H53A 108.8 . . ?
C52 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
C52 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C41 N7 C31 112.0(13) . . ?
C41 N7 C51 109.6(12) . . ?
C31 N7 C51 108.1(11) . . ?
C41 N7 C61 106.9(12) . . ?
C31 N7 C61 111.6(12) . . ?
C51 N7 C61 108.5(11) . . ?
C52 C51 N7 114.8(13) . . ?
C52 C51 H51A 108.6 . . ?
N7 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
N7 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
N7 C41 C42 115.4(15) . . ?
C62 C61 N7 114.2(14) . . ?
C62 C61 H61A 108.7 . . ?
N7 C61 H61A 108.7 . . ?
C62 C61 H61B 108.7 . . ?
N7 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
C32 C31 N7 116.3(14) . . ?
C32 C31 H31A 108.2 . . ?
N7 C31 H31A 108.2 . . ?
C32 C31 H31B 108.2 . . ?
N7 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
C51 C52 C53 105.5(15) . . ?
C51 C52 H52A 110.6 . . ?
C53 C52 H52A 110.6 . . ?
C51 C52 H52B 110.6 . . ?
C53 C52 H52B 110.6 . . ?
H52A C52 H52B 108.8 . . ?
C63 C62 C61 114.8(19) . . ?
C63 C62 H62A 108.6 . . ?
C61 C62 H62A 108.6 . . ?
C63 C62 H62B 108.6 . . ?
C61 C62 H62B 108.6 . . ?
H62A C62 H62B 107.5 . . ?
C31 C32 C33 110.2(15) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 109.8(18) . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C64 C63 C62 108(3) . . ?
C64 C63 H63A 110.0 . . ?
C62 C63 H63A 110.0 . . ?
C64 C63 H63B 110.0 . . ?
C62 C63 H63B 110.0 . . ?
H63A C63 H63B 108.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
S1A C72A H72D 109.5 . . ?
S1A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
S1A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
S1A C71A H71D 109.5 . . ?
S1A C71A H71E 109.5 . . ?
H71D C71A H71E 109.5 . . ?
S1A C71A H71F 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?

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
O30 W1 O2 W3 -173.0(5) . . . . ?
O19 W1 O2 W3 87.1(5) . . . . ?
O8 W1 O2 W3 -0.4(10) . . . . ?
O18 W1 O2 W3 -77.5(5) . . . . ?
O25 W1 O2 W3 -1.2(4) . . . . ?
O28 W7 O10 W4 179.4(5) . . . . ?
O23 W7 O10 W4 1.5(12) . . . . ?
O9 W7 O10 W4 -77.0(5) . . . . ?
O16 W7 O10 W4 76.9(5) . . . . ?
O17 W7 O10 W4 0.3(4) . . . . ?
O22 W3 O11 W5 -170.7(5) . . . . ?
O15 W3 O11 W5 90.1(5) . . . . ?
O2 W3 O11 W5 2.6(11) . . . . ?
O20 W3 O11 W5 -76.0(5) . . . . ?
O25 W3 O11 W5 0.8(4) . . . . ?
C30 C29 C28 C27 1.5(19) . . . . ?
C30 C29 C28 C23 179.7(12) . . . . ?
C28 C29 C30 N6 2(2) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C1 C2 C3 C8 -176.8(14) . . . . ?
C3 C2 C1 N1 -4(2) . . . . ?
C4 C3 C8 C9 -28(2) . . . . ?
C2 C3 C8 C9 150.5(14) . . . . ?
C4 C3 C8 C7 151.1(14) . . . . ?
C2 C3 C8 C7 -30(2) . . . . ?
N3 C11 C12 C13 1(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C8 C3 C4 C5 179.4(13) . . . . ?
N6 C26 C27 C28 1(2) . . . . ?
C29 C28 C27 C26 -3.2(19) . . . . ?
C23 C28 C27 C26 178.6(12) . . . . ?
C3 C4 C5 N1 -1(2) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C13 C18 C19 C20 177.0(14) . . . . ?
C19 C18 C17 C16 0(2) . . . . ?
C13 C18 C17 C16 -177.1(14) . . . . ?
C18 C17 C16 N4 1(3) . . . . ?
C18 C19 C20 N4 -1(3) . . . . ?
C23 C22 C21 N5 -3(2) . . . . ?
C11 C12 C13 C14 -3.3(19) . . . . ?
C11 C12 C13 C18 174.5(12) . . . . ?
C19 C18 C13 C14 30(2) . . . . ?
C17 C18 C13 C14 -153.0(14) . . . . ?
C19 C18 C13 C12 -147.5(14) . . . . ?
C17 C18 C13 C12 29(2) . . . . ?
N2 C10 C9 C8 -1(2) . . . . ?
C7 C8 C9 C10 2(2) . . . . ?
C3 C8 C9 C10 -178.0(12) . . . . ?
C23 C24 C25 N5 -1(2) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C21 C22 C23 C28 -177.8(13) . . . . ?
C25 C24 C23 C22 2.8(19) . . . . ?
C25 C24 C23 C28 179.7(12) . . . . ?
C29 C28 C23 C22 162.6(13) . . . . ?
C27 C28 C23 C22 -19.3(19) . . . . ?
C29 C28 C23 C24 -14.1(19) . . . . ?
C27 C28 C23 C24 164.0(12) . . . . ?
N2 C6 C7 C8 2(2) . . . . ?
C9 C8 C7 C6 -3(2) . . . . ?
C3 C8 C7 C6 177.6(14) . . . . ?
C12 C13 C14 C15 3.2(19) . . . . ?
C18 C13 C14 C15 -174.5(12) . . . . ?
N3 C15 C14 C13 -1(2) . . . . ?
C19 C20 N4 C16 2(3) . . . . ?
C17 C16 N4 C20 -2(3) . . . . ?
C12 C11 N3 C15 1.3(19) . . . . ?
C12 C11 N3 Cu1 -168.8(10) . . . . ?
C14 C15 N3 C11 -1.3(19) . . . . ?
C14 C15 N3 Cu1 168.9(10) . . . . ?
C29 C30 N6 C26 -4(2) . . . . ?
C29 C30 N6 Cu1 176.7(10) . . . 4_576 ?
C27 C26 N6 C30 2(2) . . . . ?
C27 C26 N6 Cu1 -178.5(11) . . . 4_576 ?
C24 C25 N5 C21 -2(2) . . . . ?
C24 C25 N5 Cu1 168.6(10) . . . . ?
C22 C21 N5 C25 4(2) . . . . ?
C22 C21 N5 Cu1 -166.8(11) . . . . ?
C7 C6 N2 C10 0(2) . . . . ?
C7 C6 N2 Cu1 -174.8(12) . . . . ?
C9 C10 N2 C6 -1(2) . . . . ?
C9 C10 N2 Cu1 174.3(10) . . . . ?
C4 C5 N1 C1 -1(2) . . . . ?
C2 C1 N1 C5 4(2) . . . . ?
Cu1 O35 S1A C71A 90(3) . . . . ?
Cu1 O35 S1A C72A -151(3) . . . . ?
C41 C42 C43 C44 -168(3) . . . . ?
C41 N7 C51 C52 -53.2(19) . . . . ?
C31 N7 C51 C52 -175.5(16) . . . . ?
C61 N7 C51 C52 63.2(19) . . . . ?
C31 N7 C41 C42 64(2) . . . . ?
C51 N7 C41 C42 -56(2) . . . . ?
C61 N7 C41 C42 -173.6(16) . . . . ?
C43 C42 C41 N7 175.1(19) . . . . ?
C41 N7 C61 C62 -71.4(18) . . . . ?
C31 N7 C61 C62 51.4(19) . . . . ?
C51 N7 C61 C62 170.5(14) . . . . ?
C41 N7 C31 C32 -177.9(13) . . . . ?
C51 N7 C31 C32 -57.1(17) . . . . ?
C61 N7 C31 C32 62.2(17) . . . . ?
N7 C51 C52 C53 -177.5(15) . . . . ?
C54 C53 C52 C51 63(3) . . . . ?
N7 C61 C62 C63 142.5(18) . . . . ?
N7 C31 C32 C33 177.0(13) . . . . ?
C31 C32 C33 C34 -165.7(17) . . . . ?
C61 C62 C63 C64 -85(3) . . . . ?

_refine_diff_density_max         4.011
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.306

