# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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. 
# 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1985444'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-09-06 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo12 O40 P, C30 H31 Cu N15, 2(H2 O)'
_chemical_formula_sum            'C30 H35 Cu Mo12 N15 O42 P'
_chemical_formula_weight         2523.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.610(3)
_cell_length_b                   14.082(4)
_cell_length_c                   20.183(6)
_cell_angle_alpha                99.021(5)
_cell_angle_beta                 94.705(5)
_cell_angle_gamma                110.290(5)
_cell_volume                     3023.4(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3307
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.081
_cell_measurement_theta_min      2.239
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.885
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0736 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.6912.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16181
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.033
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7111
_reflns_number_total             10424
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.390
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         10424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0751P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Free rotating group:
 O2W(H2WA,H2WB)
2.c Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C9(H9A,H9B), C22(H22A,H22B), C4(H4A,H4B), C15(H15A,H15B)
2.d Aromatic/amide H refined with riding coordinates:
 N11(H11), C11(H11A), C8(H8), C18(H18), C25(H25), C12(H12), C19(H19), C24(H24),
  C26(H26), C13(H13), C6(H6), C29(H29), C23(H23), C14(H14), C20(H20), C5(H5),
 C1(H1), C7(H7), C30(H30), C2(H2), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.49423(8) 0.74460(7) 0.61830(5) 0.0296(2) Uani 1 1 d . . . . .
Mo7 Mo 0.84791(8) 0.55252(6) 0.73501(5) 0.0274(2) Uani 1 1 d . . . . .
Mo6 Mo 0.54657(8) 0.48501(6) 0.76282(5) 0.0279(2) Uani 1 1 d . . . . .
Mo2 Mo 0.62276(9) 0.53766(7) 0.61058(4) 0.0298(2) Uani 1 1 d . . . . .
Mo10 Mo 0.80518(9) 0.94111(7) 0.89774(5) 0.0297(2) Uani 1 1 d . . . . .
Mo9 Mo 0.89122(9) 0.99733(6) 0.73296(5) 0.0302(2) Uani 1 1 d . . . . .
Mo5 Mo 0.39064(8) 0.67347(7) 0.76237(5) 0.0299(2) Uani 1 1 d . . . . .
Mo8 Mo 1.03299(8) 0.82213(7) 0.73262(5) 0.0299(2) Uani 1 1 d . . . . .
Mo4 Mo 0.56304(8) 0.92466(6) 0.76247(5) 0.0299(2) Uani 1 1 d . . . . .
Mo3 Mo 0.82277(9) 0.80084(7) 0.59804(4) 0.0287(2) Uani 1 1 d . . . . .
Mo11 Mo 0.92049(9) 0.74981(7) 0.89099(5) 0.0314(2) Uani 1 1 d . . . . .
Cu1 Cu 1.22804(12) 1.23856(9) 0.75940(6) 0.0285(3) Uani 1 1 d . . . . .
P1 P 0.7131(2) 0.74425(17) 0.75050(12) 0.0181(5) Uani 1 1 d . . . . .
O40 O 0.7503(6) 0.7712(4) 0.8272(3) 0.0213(14) Uani 1 1 d . . . . .
O12 O 0.9558(6) 0.6721(5) 0.7145(3) 0.0276(16) Uani 1 1 d . . . . .
O18 O 0.4313(6) 0.5562(5) 0.7464(3) 0.0290(16) Uani 1 1 d . . . . .
O34 O 0.6908(6) 0.6301(4) 0.7255(3) 0.0220(14) Uani 1 1 d . . . . .
O28 O 0.8890(6) 0.9874(5) 0.8276(3) 0.0267(15) Uani 1 1 d . . . . .
O13 O 0.7633(6) 0.5032(4) 0.6467(3) 0.0264(16) Uani 1 1 d . . . . .
O35 O 0.8171(6) 0.8098(5) 0.7174(3) 0.0224(14) Uani 1 1 d . . . . .
O15 O 0.6940(6) 0.4628(4) 0.7623(3) 0.0251(15) Uani 1 1 d . . . . .
O33 O 0.5887(6) 0.5671(5) 0.8469(3) 0.0312(16) Uani 1 1 d . . . . .
O37 O 0.8790(6) 0.6276(5) 0.8271(3) 0.0276(16) Uani 1 1 d . . . . .
O6 O 0.7522(6) 0.6602(5) 0.5930(3) 0.0266(15) Uani 1 1 d . . . . .
O8 O 0.8762(6) 0.9479(5) 0.6403(3) 0.0286(16) Uani 1 1 d . . . . .
O16 O 0.5277(6) 0.4529(5) 0.6630(3) 0.0270(15) Uani 1 1 d . . . . .
O2 O 0.5223(6) 0.6150(5) 0.6078(3) 0.0265(15) Uani 1 1 d . . . . .
O3 O 0.3650(6) 0.6783(5) 0.6705(3) 0.0279(16) Uani 1 1 d . . . . .
O38 O 1.0111(6) 0.8146(5) 0.8214(3) 0.0270(15) Uani 1 1 d . . . . .
O10 O 1.0353(6) 0.9564(5) 0.7425(4) 0.0300(16) Uani 1 1 d . . . . .
O24 O 0.7282(6) 0.9821(5) 0.7307(3) 0.0281(16) Uani 1 1 d . . . . .
O4 O 0.5006(6) 0.8723(5) 0.6662(3) 0.0278(16) Uani 1 1 d . . . . .
O27 O 0.9219(6) 0.8872(5) 0.9279(3) 0.0305(16) Uani 1 1 d . . . . .
O39 O 0.5948(6) 0.7638(4) 0.7316(3) 0.0216(14) Uani 1 1 d . . . . .
O25 O 0.6865(6) 0.8407(5) 0.9408(3) 0.0273(16) Uani 1 1 d . . . . .
O20 O 0.4263(6) 0.8239(5) 0.7808(3) 0.0283(16) Uani 1 1 d . . . . .
O23 O 0.6579(6) 0.9399(5) 0.8444(3) 0.0283(16) Uani 1 1 d . . . . .
O5 O 0.6554(6) 0.8005(5) 0.5978(3) 0.0268(15) Uani 1 1 d . . . . .
O31 O 0.7828(7) 0.6959(5) 0.9348(3) 0.0334(17) Uani 1 1 d . . . . .
O29 O 0.9686(7) 1.1240(5) 0.7389(4) 0.0371(18) Uani 1 1 d . . . . .
O22 O 0.4879(6) 0.7044(5) 0.8515(3) 0.0301(16) Uani 1 1 d . . . . .
O9 O 0.9788(6) 0.8068(5) 0.6348(3) 0.0269(16) Uani 1 1 d . . . . .
O14 O 0.9328(7) 0.4791(5) 0.7396(4) 0.0364(18) Uani 1 1 d . . . . .
O19 O 0.2467(6) 0.6283(6) 0.7788(4) 0.0406(19) Uani 1 1 d . . . . .
O36 O 0.5829(7) 0.4609(5) 0.5344(4) 0.0395(19) Uani 1 1 d . . . . .
O17 O 0.4512(6) 0.3694(5) 0.7724(4) 0.0343(17) Uani 1 1 d . . . . .
O7 O 0.8435(7) 0.8100(6) 0.5170(4) 0.0383(18) Uani 1 1 d . . . . .
O21 O 0.5221(7) 1.0280(5) 0.7740(4) 0.0408(19) Uani 1 1 d . . . . .
O26 O 0.8428(7) 1.0476(5) 0.9568(4) 0.043(2) Uani 1 1 d . . . . .
N14 N 1.1629(8) 1.1407(6) 0.8754(4) 0.033(2) Uani 1 1 d . . . . .
O32 O 0.5468(7) 0.6579(6) 0.9732(4) 0.047(2) Uani 1 1 d . . . . .
N7 N 1.2465(8) 1.1375(6) 0.6825(4) 0.029(2) Uani 1 1 d . . . . .
O30 O 1.0365(7) 0.7460(5) 0.9440(3) 0.0363(18) Uani 1 1 d . . . . .
N6 N 1.1709(7) 1.3978(6) 0.6136(4) 0.028(2) Uani 1 1 d . . . . .
O1 O 0.4070(7) 0.7305(6) 0.5455(4) 0.0400(19) Uani 1 1 d . . . . .
N10 N 1.3076(9) 0.7550(6) 0.2636(5) 0.035(2) Uani 1 1 d . . . . .
N13 N 1.2383(8) 1.1501(6) 0.8257(4) 0.0268(19) Uani 1 1 d . . . . .
O11 O 1.1835(7) 0.8416(6) 0.7323(4) 0.0409(19) Uani 1 1 d . . . . .
N15 N 1.2559(8) 1.0319(6) 0.8784(4) 0.029(2) Uani 1 1 d . . . . .
N4 N 1.1760(8) 1.3080(6) 0.6908(4) 0.029(2) Uani 1 1 d . . . . .
N9 N 1.2063(9) 1.0213(7) 0.5904(5) 0.041(2) Uani 1 1 d . . . . .
N11 N 1.1826(10) 0.7479(7) 0.1798(5) 0.046(3) Uani 1 1 d . . . . .
H11 H 1.116657 0.745781 0.155813 0.055 Uiso 1 1 calc R U . . .
N2 N 1.2397(8) 1.3517(6) 0.8348(4) 0.031(2) Uani 1 1 d . . . . .
N1 N 1.2456(10) 1.4896(7) 0.9019(5) 0.046(3) Uani 1 1 d . . . . .
C11 C 1.0758(10) 1.5610(8) 0.5592(5) 0.033(3) Uani 1 1 d . . . . .
H11A H 1.126085 1.603004 0.598782 0.040 Uiso 1 1 calc R U . . .
N12 N 1.2867(10) 0.7460(8) 0.1541(5) 0.050(3) Uani 1 1 d . . . . .
C10 C 1.1012(9) 1.4789(7) 0.5273(5) 0.024(2) Uani 1 1 d . . . . .
C8 C 1.2330(10) 1.3471(8) 0.6426(5) 0.033(3) Uani 1 1 d . . . . .
H8 H 1.305820 1.340648 0.630306 0.040 Uiso 1 1 calc R U . . .
C27 C 1.2922(11) 0.9470(8) 0.8951(5) 0.036(3) Uani 1 1 d . . . . .
H27A H 1.310752 0.912456 0.854167 0.044 Uiso 1 1 calc R U . . .
H27B H 1.221501 0.897310 0.908844 0.044 Uiso 1 1 calc R U . . .
N3 N 1.3210(10) 1.3647(7) 0.8930(5) 0.046(3) Uani 1 1 d . . . . .
C18 C 1.2951(11) 0.9625(9) 0.4474(6) 0.039(3) Uani 1 1 d . . . . .
H18 H 1.315172 1.033619 0.454672 0.046 Uiso 1 1 calc R U . . .
N8 N 1.3354(10) 1.0952(8) 0.6858(5) 0.049(3) Uani 1 1 d . . . . .
C25 C 1.2919(10) 1.0842(7) 0.8285(5) 0.030(2) Uani 1 1 d . . . . .
H25 H 1.347529 1.074192 0.800129 0.036 Uiso 1 1 calc R U . . .
C12 C 1.0277(10) 1.4180(8) 0.4682(5) 0.034(3) Uani 1 1 d . . . . .
H12 H 1.045576 1.362803 0.446130 0.040 Uiso 1 1 calc R U . . .
N5 N 1.0731(9) 1.3350(8) 0.6949(5) 0.048(3) Uani 1 1 d . . . . .
C28 C 1.4004(9) 0.9774(7) 0.9491(5) 0.026(2) Uani 1 1 d . . . . .
C19 C 1.3478(12) 0.9168(8) 0.4003(6) 0.042(3) Uani 1 1 d . . . . .
H19 H 1.405135 0.956799 0.376655 0.050 Uiso 1 1 calc R U . . .
C24 C 1.3591(11) 0.7512(9) 0.2065(6) 0.043(3) Uani 1 1 d . . . . .
H24 H 1.439480 0.752233 0.205359 0.051 Uiso 1 1 calc R U . . .
C9 C 1.2067(9) 1.4529(7) 0.5576(5) 0.027(2) Uani 1 1 d . . . . .
H9A H 1.229878 1.409954 0.522874 0.032 Uiso 1 1 calc R U . . .
H9B H 1.278158 1.515926 0.574562 0.032 Uiso 1 1 calc R U . . .
C26 C 1.1763(10) 1.0693(8) 0.9057(5) 0.033(3) Uani 1 1 d . . . . .
H26 H 1.135650 1.047445 0.941527 0.039 Uiso 1 1 calc R U . . .
C3 C 1.1035(12) 1.5387(8) 0.9684(6) 0.041(3) Uani 1 1 d . . . . .
C16 C 1.2129(10) 0.9049(8) 0.4841(5) 0.035(3) Uani 1 1 d . . . . .
C13 C 1.1706(11) 1.0914(9) 0.6261(6) 0.040(3) Uani 1 1 d . . . . .
H13 H 1.100779 1.105556 0.612540 0.048 Uiso 1 1 calc R U . . .
C21 C 1.3152(11) 0.8108(8) 0.3881(5) 0.034(3) Uani 1 1 d . . . . .
C6 C 1.1966(11) 1.4265(8) 0.8419(6) 0.040(3) Uani 1 1 d . . . . .
H6 H 1.140178 1.434504 0.809863 0.048 Uiso 1 1 calc R U . . .
C29 C 1.3983(10) 0.9124(8) 0.9927(6) 0.040(3) Uani 1 1 d . . . . .
H29 H 1.329268 0.852073 0.988371 0.048 Uiso 1 1 calc R U . . .
C23 C 1.1949(10) 0.7534(8) 0.2455(7) 0.043(3) Uani 1 1 d . . . . .
H23 H 1.136152 0.755820 0.273768 0.051 Uiso 1 1 calc R U . . .
C22 C 1.3649(12) 0.7582(9) 0.3320(6) 0.046(3) Uani 1 1 d . . . . .
H22A H 1.453849 0.794453 0.336240 0.055 Uiso 1 1 calc R U . . .
H22B H 1.350652 0.688133 0.337779 0.055 Uiso 1 1 calc R U . . .
C14 C 1.3083(12) 1.0241(9) 0.6310(6) 0.046(3) Uani 1 1 d . . . . .
H14 H 1.352366 0.981064 0.620817 0.055 Uiso 1 1 calc R U . . .
C20 C 1.2389(12) 0.7542(9) 0.4267(7) 0.048(3) Uani 1 1 d . . . . .
H20 H 1.222354 0.683680 0.421344 0.057 Uiso 1 1 calc R U . . .
C5 C 1.3209(13) 1.4472(9) 0.9312(6) 0.050(3) Uani 1 1 d . . . . .
H5 H 1.367321 1.474813 0.974187 0.060 Uiso 1 1 calc R U . . .
C1 C 1.1187(13) 1.5323(10) 1.0350(6) 0.055(4) Uani 1 1 d . . . . .
H1 H 1.198153 1.553801 1.059049 0.066 Uiso 1 1 calc R U . . .
C7 C 1.0753(11) 1.3873(9) 0.6469(6) 0.048(3) Uani 1 1 d . . . . .
H7 H 1.015176 1.414779 0.636963 0.057 Uiso 1 1 calc R U . . .
C30 C 1.5027(11) 1.0656(9) 0.9565(6) 0.049(3) Uani 1 1 d . . . . .
H30 H 1.506151 1.111122 0.927287 0.059 Uiso 1 1 calc R U . . .
C2 C 0.9854(14) 1.5067(10) 0.9327(7) 0.055(4) Uani 1 1 d . . . . .
H2 H 0.974928 1.511087 0.887236 0.066 Uiso 1 1 calc R U . . .
C17 C 1.1857(13) 0.8018(9) 0.4741(7) 0.053(3) Uani 1 1 d . . . . .
H17 H 1.130889 0.762367 0.499146 0.063 Uiso 1 1 calc R U . . .
C4 C 1.2123(14) 1.5773(9) 0.9318(8) 0.062(4) Uani 1 1 d . . . . .
H4A H 1.191564 1.610406 0.896378 0.075 Uiso 1 1 calc R U . . .
H4B H 1.282246 1.627926 0.963225 0.075 Uiso 1 1 calc R U . . .
C15 C 1.1383(11) 0.9515(9) 0.5269(6) 0.052(4) Uani 1 1 d . . . . .
H15A H 1.103176 0.989092 0.500135 0.063 Uiso 1 1 calc R U . . .
H15B H 1.069689 0.895861 0.537438 0.063 Uiso 1 1 calc R U . . .
O1W O 1.0032(8) 1.2532(6) 0.9057(4) 0.051(2) Uani 1 1 d . . . . .
H1WA H 1.001114 1.278754 0.946441 0.077 Uiso 1 1 d R U . . .
H1WB H 1.063804 1.232574 0.904551 0.077 Uiso 1 1 d R U . . .
O2W O 0.5870(16) 0.7605(12) 0.4368(7) 0.117(5) Uani 1 1 d G . . . .
H2WA H 0.555305 0.698672 0.442355 0.175 Uiso 1 1 d G U . . .
H2WB H 0.608922 0.796612 0.476785 0.175 Uiso 1 1 d G U . . .
Mo12 Mo 0.61777(9) 0.70042(7) 0.90964(5) 0.0339(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 1.946(6) . ?
Mo1 O3 1.957(7) . ?
Mo1 O4 1.878(6) . ?
Mo1 O39 2.411(6) . ?
Mo1 O5 1.871(7) . ?
Mo1 O1 1.658(7) . ?
Mo7 O12 1.847(7) . ?
Mo7 O34 2.439(6) . ?
Mo7 O13 1.864(7) . ?
Mo7 O15 1.977(6) . ?
Mo7 O37 1.926(7) . ?
Mo7 O14 1.665(7) . ?
Mo6 O18 1.966(7) . ?
Mo6 O34 2.421(6) . ?
Mo6 O15 1.844(6) . ?
Mo6 O33 1.819(7) . ?
Mo6 O16 1.970(7) . ?
Mo6 O17 1.673(7) . ?
Mo2 O34 2.396(6) . ?
Mo2 O13 1.974(7) . ?
Mo2 O6 1.960(6) . ?
Mo2 O16 1.854(7) . ?
Mo2 O2 1.855(7) . ?
Mo2 O36 1.661(7) . ?
Mo10 O40 2.426(6) . ?
Mo10 O28 1.857(7) . ?
Mo10 O27 1.872(7) . ?
Mo10 O25 1.971(7) . ?
Mo10 O23 1.938(7) . ?
Mo10 O26 1.661(7) . ?
Mo9 O28 1.939(7) . ?
Mo9 O35 2.435(6) . ?
Mo9 O8 1.861(7) . ?
Mo9 O10 1.954(7) . ?
Mo9 O24 1.825(7) . ?
Mo9 O29 1.675(6) . ?
Mo5 O18 1.858(7) . ?
Mo5 O3 1.869(7) . ?
Mo5 O39 2.453(6) . ?
Mo5 O20 1.979(6) . ?
Mo5 O22 1.945(7) . ?
Mo5 O19 1.651(7) . ?
Mo8 O12 1.948(6) . ?
Mo8 O35 2.442(6) . ?
Mo8 O38 1.845(7) . ?
Mo8 O10 1.861(6) . ?
Mo8 O9 1.977(6) . ?
Mo8 O11 1.673(7) . ?
Mo4 O24 2.008(7) . ?
Mo4 O4 1.948(7) . ?
Mo4 O39 2.414(6) . ?
Mo4 O20 1.836(7) . ?
Mo4 O23 1.849(7) . ?
Mo4 O21 1.670(7) . ?
Mo3 O35 2.400(6) . ?
Mo3 O6 1.844(6) . ?
Mo3 O8 1.967(6) . ?
Mo3 O5 1.942(7) . ?
Mo3 O9 1.869(7) . ?
Mo3 O7 1.691(7) . ?
Mo11 O40 2.401(6) . ?
Mo11 O37 1.867(6) . ?
Mo11 O38 1.972(7) . ?
Mo11 O27 1.955(7) . ?
Mo11 O31 1.875(7) . ?
Mo11 O30 1.671(7) . ?
Cu1 N7 2.013(8) . ?
Cu1 N13 1.989(8) . ?
Cu1 N4 1.985(8) . ?
Cu1 N2 1.982(8) . ?
P1 O40 1.524(6) . ?
P1 O34 1.530(6) . ?
P1 O35 1.520(7) . ?
P1 O39 1.522(6) . ?
O40 Mo12 2.450(6) . ?
O33 Mo12 1.998(7) . ?
O25 Mo12 1.836(6) . ?
O31 Mo12 1.967(7) . ?
O22 Mo12 1.855(7) . ?
N14 N13 1.377(11) . ?
N14 C26 1.302(13) . ?
O32 Mo12 1.660(7) . ?
N7 N8 1.362(12) . ?
N7 C13 1.304(14) . ?
N6 C8 1.339(12) . ?
N6 C9 1.475(11) . ?
N6 C7 1.321(13) . ?
N10 C24 1.344(14) . ?
N10 C23 1.322(14) . ?
N10 C22 1.469(14) . ?
N13 C25 1.289(12) . ?
N15 C27 1.473(12) . ?
N15 C25 1.349(13) . ?
N15 C26 1.329(13) . ?
N4 C8 1.306(13) . ?
N4 N5 1.378(12) . ?
N9 C13 1.332(14) . ?
N9 C14 1.368(15) . ?
N9 C15 1.460(14) . ?
N11 H11 0.8600 . ?
N11 N12 1.361(14) . ?
N11 C23 1.309(14) . ?
N2 N3 1.391(13) . ?
N2 C6 1.308(13) . ?
N1 C6 1.334(15) . ?
N1 C5 1.364(16) . ?
N1 C4 1.475(15) . ?
C11 H11A 0.9300 . ?
C11 C10 1.368(13) . ?
C11 C12 1.424(14) 2_786 ?
N12 C24 1.271(15) . ?
C10 C12 1.375(14) . ?
C10 C9 1.505(13) . ?
C8 H8 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.486(13) . ?
N3 C5 1.290(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.367(15) . ?
C18 C16 1.373(15) . ?
N8 C14 1.305(14) . ?
C25 H25 0.9300 . ?
C12 H12 0.9300 . ?
N5 C7 1.303(13) . ?
C28 C29 1.361(14) . ?
C28 C30 1.366(15) . ?
C19 H19 0.9300 . ?
C19 C21 1.382(14) . ?
C24 H24 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C26 H26 0.9300 . ?
C3 C1 1.363(16) . ?
C3 C2 1.382(18) . ?
C3 C4 1.496(17) . ?
C16 C17 1.352(15) . ?
C16 C15 1.506(15) . ?
C13 H13 0.9300 . ?
C21 C22 1.517(15) . ?
C21 C20 1.358(16) . ?
C6 H6 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.388(15) 2_877 ?
C23 H23 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C20 C17 1.389(17) . ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.404(19) 2_787 ?
C7 H7 0.9300 . ?
C30 H30 0.9300 . ?
C2 H2 0.9300 . ?
C17 H17 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8494 . ?
O2W H2WA 0.8497 . ?
O2W H2WB 0.8503 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 O3 84.5(3) . . ?
O2 Mo1 O39 81.0(2) . . ?
O3 Mo1 O39 72.8(2) . . ?
O4 Mo1 O2 154.9(3) . . ?
O4 Mo1 O3 87.7(3) . . ?
O4 Mo1 O39 73.9(2) . . ?
O5 Mo1 O2 85.2(3) . . ?
O5 Mo1 O3 156.9(3) . . ?
O5 Mo1 O4 92.9(3) . . ?
O5 Mo1 O39 85.2(2) . . ?
O1 Mo1 O2 102.2(3) . . ?
O1 Mo1 O3 99.8(3) . . ?
O1 Mo1 O4 102.6(3) . . ?
O1 Mo1 O39 171.7(3) . . ?
O1 Mo1 O5 102.6(3) . . ?
O12 Mo7 O34 86.1(3) . . ?
O12 Mo7 O13 93.5(3) . . ?
O12 Mo7 O15 156.3(3) . . ?
O12 Mo7 O37 86.9(3) . . ?
O13 Mo7 O34 73.3(2) . . ?
O13 Mo7 O15 85.6(3) . . ?
O13 Mo7 O37 155.0(3) . . ?
O15 Mo7 O34 70.9(2) . . ?
O37 Mo7 O34 81.8(2) . . ?
O37 Mo7 O15 84.2(3) . . ?
O14 Mo7 O12 103.9(3) . . ?
O14 Mo7 O34 169.4(3) . . ?
O14 Mo7 O13 102.2(3) . . ?
O14 Mo7 O15 99.4(3) . . ?
O14 Mo7 O37 101.9(3) . . ?
O18 Mo6 O34 82.6(2) . . ?
O18 Mo6 O16 83.5(3) . . ?
O15 Mo6 O18 155.9(3) . . ?
O15 Mo6 O34 73.4(2) . . ?
O15 Mo6 O16 86.6(3) . . ?
O33 Mo6 O18 85.2(3) . . ?
O33 Mo6 O34 86.4(3) . . ?
O33 Mo6 O15 95.6(3) . . ?
O33 Mo6 O16 156.4(3) . . ?
O16 Mo6 O34 71.7(2) . . ?
O17 Mo6 O18 102.5(3) . . ?
O17 Mo6 O34 167.0(3) . . ?
O17 Mo6 O15 100.5(3) . . ?
O17 Mo6 O33 105.8(3) . . ?
O17 Mo6 O16 96.8(3) . . ?
O13 Mo2 O34 72.6(2) . . ?
O6 Mo2 O34 82.2(2) . . ?
O6 Mo2 O13 84.6(3) . . ?
O16 Mo2 O34 74.1(2) . . ?
O16 Mo2 O13 87.2(3) . . ?
O16 Mo2 O6 156.3(3) . . ?
O16 Mo2 O2 93.9(3) . . ?
O2 Mo2 O34 84.4(2) . . ?
O2 Mo2 O13 155.8(3) . . ?
O2 Mo2 O6 84.9(3) . . ?
O36 Mo2 O34 171.7(3) . . ?
O36 Mo2 O13 100.2(3) . . ?
O36 Mo2 O6 101.4(3) . . ?
O36 Mo2 O16 102.0(3) . . ?
O36 Mo2 O2 103.3(3) . . ?
O28 Mo10 O40 84.4(2) . . ?
O28 Mo10 O27 93.4(3) . . ?
O28 Mo10 O25 155.7(3) . . ?
O28 Mo10 O23 86.3(3) . . ?
O27 Mo10 O40 73.5(2) . . ?
O27 Mo10 O25 86.2(3) . . ?
O27 Mo10 O23 156.3(3) . . ?
O25 Mo10 O40 72.2(2) . . ?
O23 Mo10 O40 83.0(2) . . ?
O23 Mo10 O25 84.5(3) . . ?
O26 Mo10 O40 170.4(3) . . ?
O26 Mo10 O28 103.6(3) . . ?
O26 Mo10 O27 100.5(3) . . ?
O26 Mo10 O25 100.4(3) . . ?
O26 Mo10 O23 102.6(3) . . ?
O28 Mo9 O35 82.2(2) . . ?
O28 Mo9 O10 84.0(3) . . ?
O8 Mo9 O28 155.9(3) . . ?
O8 Mo9 O35 73.8(2) . . ?
O8 Mo9 O10 86.4(3) . . ?
O10 Mo9 O35 71.8(2) . . ?
O24 Mo9 O28 85.8(3) . . ?
O24 Mo9 O35 85.7(2) . . ?
O24 Mo9 O8 94.4(3) . . ?
O24 Mo9 O10 156.4(3) . . ?
O29 Mo9 O28 101.6(3) . . ?
O29 Mo9 O35 168.4(3) . . ?
O29 Mo9 O8 101.5(3) . . ?
O29 Mo9 O10 97.5(3) . . ?
O29 Mo9 O24 105.4(3) . . ?
O18 Mo5 O3 94.1(3) . . ?
O18 Mo5 O39 85.5(2) . . ?
O18 Mo5 O20 155.0(3) . . ?
O18 Mo5 O22 85.9(3) . . ?
O3 Mo5 O39 73.1(2) . . ?
O3 Mo5 O20 86.5(3) . . ?
O3 Mo5 O22 155.2(3) . . ?
O20 Mo5 O39 70.7(2) . . ?
O22 Mo5 O39 82.2(2) . . ?
O22 Mo5 O20 83.3(3) . . ?
O19 Mo5 O18 103.2(3) . . ?
O19 Mo5 O3 101.6(3) . . ?
O19 Mo5 O39 170.3(3) . . ?
O19 Mo5 O20 101.1(3) . . ?
O19 Mo5 O22 102.5(3) . . ?
O12 Mo8 O35 82.4(2) . . ?
O12 Mo8 O9 84.3(3) . . ?
O38 Mo8 O12 85.4(3) . . ?
O38 Mo8 O35 84.9(3) . . ?
O38 Mo8 O10 93.5(3) . . ?
O38 Mo8 O9 155.5(3) . . ?
O10 Mo8 O12 155.4(3) . . ?
O10 Mo8 O35 73.0(2) . . ?
O10 Mo8 O9 86.8(3) . . ?
O9 Mo8 O35 71.8(2) . . ?
O11 Mo8 O12 102.6(3) . . ?
O11 Mo8 O35 170.2(3) . . ?
O11 Mo8 O38 103.7(3) . . ?
O11 Mo8 O10 101.5(3) . . ?
O11 Mo8 O9 100.2(3) . . ?
O24 Mo4 O39 82.3(2) . . ?
O4 Mo4 O24 84.2(3) . . ?
O4 Mo4 O39 72.7(2) . . ?
O20 Mo4 O24 156.2(3) . . ?
O20 Mo4 O4 88.5(3) . . ?
O20 Mo4 O39 73.9(2) . . ?
O20 Mo4 O23 94.1(3) . . ?
O23 Mo4 O24 84.1(3) . . ?
O23 Mo4 O4 156.5(3) . . ?
O23 Mo4 O39 85.6(2) . . ?
O21 Mo4 O24 101.4(3) . . ?
O21 Mo4 O4 99.3(3) . . ?
O21 Mo4 O39 171.0(3) . . ?
O21 Mo4 O20 102.1(3) . . ?
O21 Mo4 O23 102.9(3) . . ?
O6 Mo3 O35 84.0(2) . . ?
O6 Mo3 O8 156.3(3) . . ?
O6 Mo3 O5 86.0(3) . . ?
O6 Mo3 O9 92.7(3) . . ?
O8 Mo3 O35 73.0(2) . . ?
O5 Mo3 O35 82.8(2) . . ?
O5 Mo3 O8 85.2(3) . . ?
O9 Mo3 O35 74.5(2) . . ?
O9 Mo3 O8 87.0(3) . . ?
O9 Mo3 O5 157.2(3) . . ?
O7 Mo3 O35 172.2(3) . . ?
O7 Mo3 O6 102.9(3) . . ?
O7 Mo3 O8 100.4(3) . . ?
O7 Mo3 O5 101.1(3) . . ?
O7 Mo3 O9 101.3(3) . . ?
O37 Mo11 O40 84.6(2) . . ?
O37 Mo11 O38 84.1(3) . . ?
O37 Mo11 O27 156.3(3) . . ?
O37 Mo11 O31 93.2(3) . . ?
O38 Mo11 O40 82.1(2) . . ?
O27 Mo11 O40 72.7(2) . . ?
O27 Mo11 O38 85.8(3) . . ?
O31 Mo11 O40 74.3(3) . . ?
O31 Mo11 O38 156.4(3) . . ?
O31 Mo11 O27 87.6(3) . . ?
O30 Mo11 O40 172.3(3) . . ?
O30 Mo11 O37 102.6(3) . . ?
O30 Mo11 O38 101.2(3) . . ?
O30 Mo11 O27 100.4(3) . . ?
O30 Mo11 O31 102.2(3) . . ?
N13 Cu1 N7 92.0(3) . . ?
N4 Cu1 N7 88.1(3) . . ?
N4 Cu1 N13 166.7(4) . . ?
N2 Cu1 N7 170.3(4) . . ?
N2 Cu1 N13 90.1(3) . . ?
N2 Cu1 N4 92.1(3) . . ?
O40 P1 O34 108.9(4) . . ?
O35 P1 O40 109.5(4) . . ?
O35 P1 O34 109.2(4) . . ?
O35 P1 O39 109.6(4) . . ?
O39 P1 O40 110.1(4) . . ?
O39 P1 O34 109.5(4) . . ?
Mo10 O40 Mo12 88.2(2) . . ?
Mo11 O40 Mo10 89.2(2) . . ?
Mo11 O40 Mo12 89.1(2) . . ?
P1 O40 Mo10 125.5(3) . . ?
P1 O40 Mo11 127.3(3) . . ?
P1 O40 Mo12 125.4(3) . . ?
Mo7 O12 Mo8 150.2(4) . . ?
Mo5 O18 Mo6 150.2(4) . . ?
Mo6 O34 Mo7 89.18(19) . . ?
Mo2 O34 Mo7 89.4(2) . . ?
Mo2 O34 Mo6 89.4(2) . . ?
P1 O34 Mo7 125.2(4) . . ?
P1 O34 Mo6 126.4(4) . . ?
P1 O34 Mo2 125.7(3) . . ?
Mo10 O28 Mo9 151.0(4) . . ?
Mo7 O13 Mo2 124.7(3) . . ?
Mo9 O35 Mo8 88.6(2) . . ?
Mo3 O35 Mo9 88.9(2) . . ?
Mo3 O35 Mo8 89.3(2) . . ?
P1 O35 Mo9 125.2(3) . . ?
P1 O35 Mo8 126.1(3) . . ?
P1 O35 Mo3 126.7(3) . . ?
Mo6 O15 Mo7 126.5(3) . . ?
Mo6 O33 Mo12 151.8(4) . . ?
Mo11 O37 Mo7 151.9(4) . . ?
Mo3 O6 Mo2 151.7(4) . . ?
Mo9 O8 Mo3 124.3(3) . . ?
Mo2 O16 Mo6 124.7(3) . . ?
Mo2 O2 Mo1 153.0(4) . . ?
Mo5 O3 Mo1 125.4(3) . . ?
Mo8 O38 Mo11 152.4(4) . . ?
Mo8 O10 Mo9 126.5(3) . . ?
Mo9 O24 Mo4 151.1(4) . . ?
Mo1 O4 Mo4 124.2(3) . . ?
Mo10 O27 Mo11 124.6(3) . . ?
Mo1 O39 Mo5 88.7(2) . . ?
Mo1 O39 Mo4 89.0(2) . . ?
Mo4 O39 Mo5 88.8(2) . . ?
P1 O39 Mo1 126.3(4) . . ?
P1 O39 Mo5 125.7(3) . . ?
P1 O39 Mo4 126.3(3) . . ?
Mo12 O25 Mo10 126.0(3) . . ?
Mo4 O20 Mo5 126.4(3) . . ?
Mo4 O23 Mo10 152.0(4) . . ?
Mo1 O5 Mo3 150.7(4) . . ?
Mo11 O31 Mo12 124.7(4) . . ?
Mo12 O22 Mo5 152.1(4) . . ?
Mo3 O9 Mo8 124.4(4) . . ?
C26 N14 N13 106.7(8) . . ?
N8 N7 Cu1 123.6(7) . . ?
C13 N7 Cu1 127.9(8) . . ?
C13 N7 N8 107.9(9) . . ?
C8 N6 C9 125.9(9) . . ?
C7 N6 C8 104.3(9) . . ?
C7 N6 C9 129.8(9) . . ?
C24 N10 C22 126.7(10) . . ?
C23 N10 C24 106.1(10) . . ?
C23 N10 C22 127.2(11) . . ?
N14 N13 Cu1 119.3(6) . . ?
C25 N13 Cu1 133.0(7) . . ?
C25 N13 N14 107.0(8) . . ?
C25 N15 C27 126.5(9) . . ?
C26 N15 C27 128.2(9) . . ?
C26 N15 C25 105.1(8) . . ?
C8 N4 Cu1 130.1(7) . . ?
C8 N4 N5 108.5(8) . . ?
N5 N4 Cu1 120.8(7) . . ?
C13 N9 C14 103.8(10) . . ?
C13 N9 C15 125.3(11) . . ?
C14 N9 C15 130.5(10) . . ?
N12 N11 H11 124.1 . . ?
C23 N11 H11 124.1 . . ?
C23 N11 N12 111.8(10) . . ?
N3 N2 Cu1 116.1(6) . . ?
C6 N2 Cu1 134.8(9) . . ?
C6 N2 N3 108.8(9) . . ?
C6 N1 C5 104.3(10) . . ?
C6 N1 C4 126.7(12) . . ?
C5 N1 C4 128.6(11) . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 C12 120.0(10) . 2_786 ?
C12 C11 H11A 120.0 2_786 . ?
C24 N12 N11 102.9(10) . . ?
C11 C10 C12 119.7(10) . . ?
C11 C10 C9 120.4(9) . . ?
C12 C10 C9 119.8(9) . . ?
N6 C8 H8 125.1 . . ?
N4 C8 N6 109.8(9) . . ?
N4 C8 H8 125.1 . . ?
N15 C27 H27A 108.3 . . ?
N15 C27 H27B 108.3 . . ?
N15 C27 C28 115.8(8) . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C5 N3 N2 104.3(10) . . ?
C19 C18 H18 119.5 . . ?
C19 C18 C16 120.9(10) . . ?
C16 C18 H18 119.5 . . ?
C14 N8 N7 106.1(10) . . ?
N13 C25 N15 110.5(9) . . ?
N13 C25 H25 124.7 . . ?
N15 C25 H25 124.7 . . ?
C11 C12 H12 119.9 2_786 . ?
C10 C12 C11 120.3(10) . 2_786 ?
C10 C12 H12 119.9 . . ?
C7 N5 N4 103.7(9) . . ?
C29 C28 C27 118.0(9) . . ?
C29 C28 C30 118.3(9) . . ?
C30 C28 C27 123.6(10) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C21 119.6(11) . . ?
C21 C19 H19 120.2 . . ?
N10 C24 H24 123.5 . . ?
N12 C24 N10 113.1(11) . . ?
N12 C24 H24 123.5 . . ?
N6 C9 C10 110.8(8) . . ?
N6 C9 H9A 109.5 . . ?
N6 C9 H9B 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N14 C26 N15 110.7(9) . . ?
N14 C26 H26 124.6 . . ?
N15 C26 H26 124.6 . . ?
C1 C3 C2 119.9(12) . . ?
C1 C3 C4 121.5(13) . . ?
C2 C3 C4 118.6(12) . . ?
C18 C16 C15 120.9(10) . . ?
C17 C16 C18 119.2(11) . . ?
C17 C16 C15 119.2(11) . . ?
N7 C13 N9 111.1(10) . . ?
N7 C13 H13 124.5 . . ?
N9 C13 H13 124.5 . . ?
C19 C21 C22 120.1(11) . . ?
C20 C21 C19 119.6(11) . . ?
C20 C21 C22 120.3(10) . . ?
N2 C6 N1 109.9(11) . . ?
N2 C6 H6 125.1 . . ?
N1 C6 H6 125.1 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.3(10) . 2_877 ?
C30 C29 H29 119.4 2_877 . ?
N10 C23 H23 126.9 . . ?
N11 C23 N10 106.2(11) . . ?
N11 C23 H23 126.9 . . ?
N10 C22 C21 113.4(9) . . ?
N10 C22 H22A 108.9 . . ?
N10 C22 H22B 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N9 C14 H14 124.5 . . ?
N8 C14 N9 111.0(10) . . ?
N8 C14 H14 124.5 . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C17 119.9(11) . . ?
C17 C20 H20 120.1 . . ?
N1 C5 H5 123.6 . . ?
N3 C5 N1 112.8(11) . . ?
N3 C5 H5 123.6 . . ?
C3 C1 H1 120.0 . . ?
C3 C1 C2 120.1(12) . 2_787 ?
C2 C1 H1 120.0 2_787 . ?
N6 C7 H7 123.1 . . ?
N5 C7 N6 113.7(10) . . ?
N5 C7 H7 123.1 . . ?
C28 C30 C29 120.4(10) . 2_877 ?
C28 C30 H30 119.8 . . ?
C29 C30 H30 119.8 2_877 . ?
C3 C2 C1 120.1(12) . 2_787 ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 2_787 . ?
C16 C17 C20 120.6(12) . . ?
C16 C17 H17 119.7 . . ?
C20 C17 H17 119.7 . . ?
N1 C4 C3 109.1(9) . . ?
N1 C4 H4A 109.9 . . ?
N1 C4 H4B 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N9 C15 C16 115.7(10) . . ?
N9 C15 H15A 108.4 . . ?
N9 C15 H15B 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
H1WA O1W H1WB 109.4 . . ?
H2WA O2W H2WB 104.4 . . ?
O33 Mo12 O40 82.3(2) . . ?
O25 Mo12 O40 73.6(2) . . ?
O25 Mo12 O33 155.9(3) . . ?
O25 Mo12 O31 87.7(3) . . ?
O25 Mo12 O22 95.1(3) . . ?
O31 Mo12 O40 71.7(2) . . ?
O31 Mo12 O33 83.8(3) . . ?
O22 Mo12 O40 86.0(2) . . ?
O22 Mo12 O33 84.0(3) . . ?
O22 Mo12 O31 155.8(3) . . ?
O32 Mo12 O40 171.7(3) . . ?
O32 Mo12 O33 100.8(3) . . ?
O32 Mo12 O25 103.0(3) . . ?
O32 Mo12 O31 100.9(4) . . ?
O32 Mo12 O22 101.9(4) . . ?

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
Mo10 O25 Mo12 O40 -1.5(4) . . . . ?
Mo10 O25 Mo12 O33 0.7(10) . . . . ?
Mo10 O25 Mo12 O31 70.1(4) . . . . ?
Mo10 O25 Mo12 O22 -85.8(4) . . . . ?
Mo10 O25 Mo12 O32 170.7(5) . . . . ?
Mo5 O22 Mo12 O40 51.4(8) . . . . ?
Mo5 O22 Mo12 O33 -31.3(8) . . . . ?
Mo5 O22 Mo12 O25 124.5(8) . . . . ?
Mo5 O22 Mo12 O31 28.8(13) . . . . ?
Mo5 O22 Mo12 O32 -131.1(8) . . . . ?
Cu1 N7 N8 C14 171.6(8) . . . . ?
Cu1 N7 C13 N9 -173.2(7) . . . . ?
Cu1 N13 C25 N15 -170.5(7) . . . . ?
Cu1 N4 C8 N6 -172.3(7) . . . . ?
Cu1 N4 N5 C7 173.6(8) . . . . ?
Cu1 N2 N3 C5 174.2(8) . . . . ?
Cu1 N2 C6 N1 -172.3(8) . . . . ?
O40 Mo10 O28 Mo9 57.0(7) . . . . ?
O40 Mo10 O27 Mo11 -1.9(4) . . . . ?
O40 Mo11 O37 Mo7 54.7(8) . . . . ?
O40 Mo11 O31 Mo12 -4.5(4) . . . . ?
O40 P1 O34 Mo7 -63.0(5) . . . . ?
O40 P1 O34 Mo6 56.8(5) . . . . ?
O40 P1 O34 Mo2 177.7(4) . . . . ?
O40 P1 O35 Mo9 -63.3(5) . . . . ?
O40 P1 O35 Mo8 55.3(5) . . . . ?
O40 P1 O35 Mo3 176.9(4) . . . . ?
O40 P1 O39 Mo1 176.7(3) . . . . ?
O40 P1 O39 Mo5 -63.8(5) . . . . ?
O40 P1 O39 Mo4 56.0(5) . . . . ?
O12 Mo7 O13 Mo2 -86.4(4) . . . . ?
O12 Mo8 O38 Mo11 -31.3(8) . . . . ?
O12 Mo8 O10 Mo9 0.9(10) . . . . ?
O18 Mo6 O15 Mo7 5.1(10) . . . . ?
O18 Mo6 O33 Mo12 -34.5(8) . . . . ?
O18 Mo5 O3 Mo1 -85.7(4) . . . . ?
O34 Mo7 O12 Mo8 53.8(8) . . . . ?
O34 Mo7 O13 Mo2 -1.5(3) . . . . ?
O34 Mo6 O15 Mo7 -1.1(4) . . . . ?
O34 Mo6 O33 Mo12 48.4(8) . . . . ?
O34 Mo2 O16 Mo6 -2.8(4) . . . . ?
O34 Mo2 O2 Mo1 55.4(8) . . . . ?
O34 P1 O40 Mo10 177.9(4) . . . . ?
O34 P1 O40 Mo11 56.4(5) . . . . ?
O34 P1 O40 Mo12 -64.8(5) . . . . ?
O34 P1 O35 Mo9 177.6(4) . . . . ?
O34 P1 O35 Mo8 -63.9(5) . . . . ?
O34 P1 O35 Mo3 57.8(5) . . . . ?
O34 P1 O39 Mo1 -63.6(5) . . . . ?
O34 P1 O39 Mo5 55.9(5) . . . . ?
O34 P1 O39 Mo4 175.7(4) . . . . ?
O28 Mo10 O27 Mo11 -85.0(4) . . . . ?
O28 Mo9 O8 Mo3 4.1(10) . . . . ?
O28 Mo9 O24 Mo4 -31.6(8) . . . . ?
O13 Mo7 O12 Mo8 126.7(8) . . . . ?
O13 Mo2 O16 Mo6 69.9(4) . . . . ?
O13 Mo2 O2 Mo1 37.3(13) . . . . ?
O35 Mo9 O8 Mo3 -1.3(4) . . . . ?
O35 Mo9 O24 Mo4 50.8(8) . . . . ?
O35 Mo8 O38 Mo11 51.5(8) . . . . ?
O35 Mo8 O10 Mo9 -2.1(4) . . . . ?
O35 Mo3 O6 Mo2 54.8(8) . . . . ?
O35 Mo3 O9 Mo8 -3.2(3) . . . . ?
O35 P1 O40 Mo10 58.5(5) . . . . ?
O35 P1 O40 Mo11 -62.9(5) . . . . ?
O35 P1 O40 Mo12 175.9(3) . . . . ?
O35 P1 O34 Mo7 56.5(5) . . . . ?
O35 P1 O34 Mo6 176.3(4) . . . . ?
O35 P1 O34 Mo2 -62.8(5) . . . . ?
O35 P1 O39 Mo1 56.1(5) . . . . ?
O35 P1 O39 Mo5 175.6(4) . . . . ?
O35 P1 O39 Mo4 -64.6(5) . . . . ?
O15 Mo7 O12 Mo8 39.6(13) . . . . ?
O15 Mo7 O13 Mo2 69.9(4) . . . . ?
O15 Mo6 O33 Mo12 121.3(8) . . . . ?
O33 Mo6 O15 Mo7 -85.7(4) . . . . ?
O37 Mo7 O12 Mo8 -28.2(8) . . . . ?
O37 Mo7 O13 Mo2 3.8(9) . . . . ?
O37 Mo11 O31 Mo12 -88.0(4) . . . . ?
O6 Mo2 O16 Mo6 0.1(10) . . . . ?
O6 Mo2 O2 Mo1 -27.2(8) . . . . ?
O6 Mo3 O9 Mo8 -86.2(4) . . . . ?
O8 Mo9 O24 Mo4 124.2(8) . . . . ?
O8 Mo3 O6 Mo2 40.3(13) . . . . ?
O8 Mo3 O9 Mo8 70.0(4) . . . . ?
O16 Mo6 O15 Mo7 70.8(4) . . . . ?
O16 Mo6 O33 Mo12 26.9(14) . . . . ?
O16 Mo2 O2 Mo1 129.0(8) . . . . ?
O2 Mo1 O4 Mo4 -3.3(9) . . . . ?
O2 Mo1 O5 Mo3 -28.9(7) . . . . ?
O2 Mo2 O16 Mo6 -85.9(4) . . . . ?
O3 Mo1 O4 Mo4 68.7(4) . . . . ?
O3 Mo1 O5 Mo3 34.9(12) . . . . ?
O3 Mo5 O18 Mo6 125.9(7) . . . . ?
O38 Mo8 O10 Mo9 -85.6(5) . . . . ?
O38 Mo11 O37 Mo7 -27.8(8) . . . . ?
O38 Mo11 O31 Mo12 -5.4(10) . . . . ?
O10 Mo9 O8 Mo3 70.8(4) . . . . ?
O10 Mo9 O24 Mo4 33.1(13) . . . . ?
O10 Mo8 O38 Mo11 124.1(8) . . . . ?
O24 Mo9 O8 Mo3 -85.6(4) . . . . ?
O24 Mo4 O20 Mo5 -3.0(10) . . . . ?
O24 Mo4 O23 Mo10 -31.9(8) . . . . ?
O4 Mo1 O5 Mo3 126.0(8) . . . . ?
O4 Mo4 O20 Mo5 69.0(4) . . . . ?
O4 Mo4 O23 Mo10 28.6(13) . . . . ?
O27 Mo10 O28 Mo9 130.0(7) . . . . ?
O27 Mo11 O37 Mo7 37.4(13) . . . . ?
O27 Mo11 O31 Mo12 68.3(4) . . . . ?
O39 Mo1 O4 Mo4 -4.1(3) . . . . ?
O39 Mo1 O5 Mo3 52.5(7) . . . . ?
O39 Mo5 O18 Mo6 53.2(7) . . . . ?
O39 Mo5 O3 Mo1 -1.7(3) . . . . ?
O39 Mo4 O20 Mo5 -3.4(4) . . . . ?
O39 Mo4 O23 Mo10 50.8(8) . . . . ?
O39 P1 O40 Mo10 -62.1(5) . . . . ?
O39 P1 O40 Mo11 176.4(4) . . . . ?
O39 P1 O40 Mo12 55.2(5) . . . . ?
O39 P1 O34 Mo7 176.5(4) . . . . ?
O39 P1 O34 Mo6 -63.7(5) . . . . ?
O39 P1 O34 Mo2 57.2(5) . . . . ?
O39 P1 O35 Mo9 57.7(5) . . . . ?
O39 P1 O35 Mo8 176.2(4) . . . . ?
O39 P1 O35 Mo3 -62.1(5) . . . . ?
O25 Mo10 O28 Mo9 41.7(12) . . . . ?
O25 Mo10 O27 Mo11 70.6(4) . . . . ?
O20 Mo5 O18 Mo6 35.2(12) . . . . ?
O20 Mo5 O3 Mo1 69.2(4) . . . . ?
O20 Mo4 O23 Mo10 124.3(8) . . . . ?
O23 Mo10 O28 Mo9 -26.2(7) . . . . ?
O23 Mo10 O27 Mo11 3.5(10) . . . . ?
O23 Mo4 O20 Mo5 -87.6(4) . . . . ?
O5 Mo1 O4 Mo4 -88.2(4) . . . . ?
O5 Mo3 O6 Mo2 -28.3(8) . . . . ?
O5 Mo3 O9 Mo8 -0.1(9) . . . . ?
O31 Mo11 O37 Mo7 128.6(8) . . . . ?
O29 Mo9 O8 Mo3 167.7(4) . . . . ?
O29 Mo9 O24 Mo4 -132.6(8) . . . . ?
O22 Mo5 O18 Mo6 -29.3(7) . . . . ?
O22 Mo5 O3 Mo1 3.4(9) . . . . ?
O9 Mo8 O38 Mo11 34.0(13) . . . . ?
O9 Mo8 O10 Mo9 69.8(5) . . . . ?
O9 Mo3 O6 Mo2 128.9(8) . . . . ?
O14 Mo7 O12 Mo8 -129.7(8) . . . . ?
O14 Mo7 O13 Mo2 168.5(4) . . . . ?
O19 Mo5 O18 Mo6 -131.2(8) . . . . ?
O19 Mo5 O3 Mo1 169.9(4) . . . . ?
O36 Mo2 O16 Mo6 169.7(4) . . . . ?
O36 Mo2 O2 Mo1 -127.7(8) . . . . ?
O17 Mo6 O15 Mo7 167.0(4) . . . . ?
O17 Mo6 O33 Mo12 -136.1(8) . . . . ?
O7 Mo3 O6 Mo2 -128.9(8) . . . . ?
O7 Mo3 O9 Mo8 170.0(4) . . . . ?
O21 Mo4 O20 Mo5 168.3(4) . . . . ?
O21 Mo4 O23 Mo10 -132.3(8) . . . . ?
O26 Mo10 O28 Mo9 -128.3(8) . . . . ?
O26 Mo10 O27 Mo11 170.5(5) . . . . ?
N14 N13 C25 N15 -0.4(12) . . . . ?
N7 N8 C14 N9 2.3(13) . . . . ?
O30 Mo11 O37 Mo7 -128.1(8) . . . . ?
O30 Mo11 O31 Mo12 168.4(4) . . . . ?
O1 Mo1 O4 Mo4 168.2(4) . . . . ?
O1 Mo1 O5 Mo3 -130.3(8) . . . . ?
N13 N14 C26 N15 0.0(12) . . . . ?
O11 Mo8 O38 Mo11 -133.2(8) . . . . ?
O11 Mo8 O10 Mo9 169.6(5) . . . . ?
N15 C27 C28 C29 143.2(10) . . . . ?
N15 C27 C28 C30 -38.3(16) . . . . ?
N4 N5 C7 N6 -1.2(15) . . . . ?
N11 N12 C24 N10 0.8(13) . . . . ?
N2 N3 C5 N1 -0.3(13) . . . . ?
C11 C10 C12 C11 -1.0(18) . . . 2_786 ?
C11 C10 C9 N6 78.4(12) . . . . ?
N12 N11 C23 N10 -0.1(13) . . . . ?
C8 N6 C9 C10 166.6(9) . . . . ?
C8 N6 C7 N5 0.6(15) . . . . ?
C8 N4 N5 C7 1.3(13) . . . . ?
C27 N15 C25 N13 176.8(9) . . . . ?
C27 N15 C26 N14 -176.5(9) . . . . ?
C27 C28 C29 C30 178.5(11) . . . 2_877 ?
C27 C28 C30 C29 -178.4(11) . . . 2_877 ?
N3 N2 C6 N1 0.4(13) . . . . ?
C18 C19 C21 C22 175.0(11) . . . . ?
C18 C19 C21 C20 -5.2(17) . . . . ?
C18 C16 C17 C20 -0.8(19) . . . . ?
C18 C16 C15 N9 -75.1(15) . . . . ?
N8 N7 C13 N9 -1.5(13) . . . . ?
C25 N15 C27 C28 94.6(12) . . . . ?
C25 N15 C26 N14 -0.2(12) . . . . ?
C12 C11 C10 C12 1.0(17) 2_786 . . . ?
C12 C11 C10 C9 -177.1(9) 2_786 . . . ?
C12 C10 C9 N6 -99.6(11) . . . . ?
N5 N4 C8 N6 -1.0(13) . . . . ?
C19 C18 C16 C17 1.1(18) . . . . ?
C19 C18 C16 C15 -169.3(11) . . . . ?
C19 C21 C22 N10 -72.8(14) . . . . ?
C19 C21 C20 C17 5.5(18) . . . . ?
C24 N10 C23 N11 0.6(12) . . . . ?
C24 N10 C22 C21 152.9(11) . . . . ?
C9 N6 C8 N4 179.6(9) . . . . ?
C9 N6 C7 N5 -178.6(10) . . . . ?
C9 C10 C12 C11 177.1(9) . . . 2_786 ?
C26 N14 N13 Cu1 171.9(7) . . . . ?
C26 N14 N13 C25 0.3(11) . . . . ?
C26 N15 C27 C28 -89.9(13) . . . . ?
C26 N15 C25 N13 0.4(12) . . . . ?
C16 C18 C19 C21 1.9(17) . . . . ?
C13 N7 N8 C14 -0.5(13) . . . . ?
C13 N9 C14 N8 -3.1(13) . . . . ?
C13 N9 C15 C16 160.5(11) . . . . ?
C21 C20 C17 C16 -3(2) . . . . ?
C6 N2 N3 C5 0.0(12) . . . . ?
C6 N1 C5 N3 0.6(14) . . . . ?
C6 N1 C4 C3 85.8(15) . . . . ?
C29 C28 C30 C29 0(2) . . . 2_877 ?
C23 N10 C24 N12 -0.9(14) . . . . ?
C23 N10 C22 C21 -28.3(16) . . . . ?
C23 N11 N12 C24 -0.4(13) . . . . ?
C22 N10 C24 N12 178.1(10) . . . . ?
C22 N10 C23 N11 -178.4(9) . . . . ?
C22 C21 C20 C17 -174.7(11) . . . . ?
C14 N9 C13 N7 2.7(13) . . . . ?
C14 N9 C15 C16 -28.1(19) . . . . ?
C20 C21 C22 N10 107.4(12) . . . . ?
C5 N1 C6 N2 -0.6(13) . . . . ?
C5 N1 C4 C3 -86.0(16) . . . . ?
C1 C3 C2 C1 0(2) . . . 2_787 ?
C1 C3 C4 N1 89.4(15) . . . . ?
C7 N6 C8 N4 0.3(13) . . . . ?
C7 N6 C9 C10 -14.3(15) . . . . ?
C30 C28 C29 C30 0(2) . . . 2_877 ?
C2 C3 C1 C2 0(2) . . . 2_787 ?
C2 C3 C4 N1 -89.1(14) . . . . ?
C17 C16 C15 N9 114.5(13) . . . . ?
C4 N1 C6 N2 -173.9(10) . . . . ?
C4 N1 C5 N3 173.7(11) . . . . ?
C4 C3 C1 C2 -178.4(11) . . . 2_787 ?
C4 C3 C2 C1 178.5(11) . . . 2_787 ?
C15 N9 C13 N7 176.0(10) . . . . ?
C15 N9 C14 N8 -175.9(11) . . . . ?
C15 C16 C17 C20 169.8(12) . . . . ?

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1985455'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-09-06 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O40 Si W12, 2.5(H2 O), C36 H40 Cu4 N12 O4'
_chemical_formula_sum            'C36 H45 Cu4 N12 O46.50 Si W12'
_chemical_formula_weight         3878.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.310(5)
_cell_length_b                   21.462(5)
_cell_length_c                   22.041(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.026(5)
_cell_angle_gamma                90
_cell_volume                     7573(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4016
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.604
_cell_measurement_theta_min      2.545
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.354
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1351 before and 0.0385 after correction.
The Ratio of minimum to maximum transmission is 0.5009.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6940
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24223
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.587
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5618
_reflns_number_total             7826
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.250
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7826
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1056
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C5-C1A = C1A-C2A
 1.4 with sigma of 0.02
 C5-C1 = C1-C2
 1.4 with sigma of 0.02
 H3-O3 = O2-H2
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A)
\\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C15A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C2A)
\\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7, C12, C13, C13A, C14, C14A, C15, C15A, C16, C16A,
 C17, C17A, C18, C18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C1A, C2, C2A, C3, C3A, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H12C)=Sof(H12D)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=
 Sof(H18A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=1-FVAR(1)
 Sof(H12A)=Sof(H12B)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=
 Sof(C18)=Sof(H18)=Sof(C13)=Sof(C14)=Sof(H14)=FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(H5B)=1-FVAR(2)
 Sof(H5A)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2B)=Sof(C3)=Sof(H3B)=FVAR(2)
 Fixed Sof: O24(0.5) H24A(0.5) H24B(0.5) O1(0.75) H1B(0.75) H1C(0.75)
6.a Riding coordinates:
 O24(H24A,H24B), O2(H2), O3(H3), O1(H1B,H1C)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C12(H12A,H12B), C12(H12C,H12D)
6.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C5(H5A), C5(H5B), C1(H1), C2(H2B), C3(H3B),
 C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17),
 C18(H18), C14(H14), C16A(H16A), C17A(H17A), C18A(H18A), C13A(H13A), C15A(H15A)
6.d Fitted hexagon refined as free rotating group:
 C5(C1,C2,C3,C6,C4), C15(C16,C17,C18,C13,C14), C16A(C17A,C18A,C13A,C14A,C15A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.89910(3) 0.40987(2) 0.87785(2) 0.02448(13) Uani 1 1 d . . . . .
W2 W 0.95741(3) 0.51877(2) 0.63354(2) 0.02224(12) Uani 1 1 d . . . . .
W3 W 0.80182(3) 0.39871(2) 0.65070(2) 0.02459(13) Uani 1 1 d . . . . .
W4 W 0.85633(3) 0.52084(2) 0.77009(2) 0.02333(13) Uani 1 1 d . . . . .
W5 W 0.94418(3) 0.28915(2) 0.63505(2) 0.02636(13) Uani 1 1 d . . . . .
W6 W 0.85078(3) 0.28690(2) 0.75845(2) 0.02831(14) Uani 1 1 d . . . . .
Si1 Si 1.000000 0.40366(19) 0.750000 0.0139(9) Uani 1 2 d S T P . .
O4 O 0.9136(5) 0.5753(4) 0.5820(4) 0.035(2) Uani 1 1 d . . . . .
O5 O 1.0232(5) 0.4737(4) 0.5854(3) 0.0262(19) Uani 1 1 d . . . . .
O6 O 1.0371(4) 0.4471(3) 0.7018(3) 0.0192(17) Uani 1 1 d . . . . .
O7 O 0.8760(5) 0.4551(4) 0.6211(4) 0.0284(19) Uani 1 1 d . . . . .
O8 O 0.9119(4) 0.5402(4) 0.7056(3) 0.0223(18) Uani 1 1 d . . . . .
O9 O 0.9417(5) 0.5611(4) 0.8273(4) 0.0278(19) Uani 1 1 d . . . . .
O10 O 0.7830(5) 0.5779(4) 0.7619(4) 0.038(2) Uani 1 1 d . . . . .
O11 O 0.8274(5) 0.4729(4) 0.8376(4) 0.030(2) Uani 1 1 d . . . . .
O12 O 0.8021(5) 0.4559(4) 0.7155(4) 0.029(2) Uani 1 1 d . . . . .
O13 O 0.8514(5) 0.3940(4) 0.9379(4) 0.037(2) Uani 1 1 d . . . . .
O14 O 0.8467(5) 0.3508(4) 0.8179(4) 0.030(2) Uani 1 1 d . . . . .
O15 O 0.7094(5) 0.4128(4) 0.6033(4) 0.039(2) Uani 1 1 d . . . . .
O16 O 0.7700(5) 0.3325(4) 0.6999(4) 0.029(2) Uani 1 1 d . . . . .
O17 O 0.7853(6) 0.2317(5) 0.7794(4) 0.046(3) Uani 1 1 d . . . . .
O18 O 0.8834(5) 0.2455(4) 0.6890(4) 0.033(2) Uani 1 1 d . . . . .
O19 O 0.9416(6) 0.2350(4) 0.5780(4) 0.039(2) Uani 1 1 d . . . . .
O20 O 1.0448(5) 0.2661(4) 0.6914(4) 0.032(2) Uani 1 1 d . . . . .
O21 O 0.8444(5) 0.3340(4) 0.6047(4) 0.029(2) Uani 1 1 d . . . . .
O22 O 1.0086(5) 0.3529(4) 0.6087(4) 0.0274(19) Uani 1 1 d . . . . .
O23 O 0.9259(4) 0.3600(3) 0.7122(3) 0.0179(16) Uani 1 1 d . . . . .
O24 O 0.9410(19) 0.1505(16) 0.4680(15) 0.129(11) Uani 0.5 1 d . U P . .
H24A H 0.926315 0.113576 0.456755 0.193 Uiso 0.5 1 d R U P . .
H24B H 0.929835 0.163886 0.502055 0.193 Uiso 0.5 1 d R U P . .
Cu1 Cu 0.750000 0.750000 0.500000 0.0266(5) Uani 1 2 d S . P . .
Cu2 Cu 0.87303(8) 0.68971(7) 0.60984(6) 0.0249(3) Uani 1 1 d . . . . .
Cu3 Cu 1.000000 0.69612(11) 0.750000 0.0301(5) Uani 1 2 d S T P . .
O2 O 0.8557(4) 0.7072(4) 0.5229(3) 0.0234(18) Uani 1 1 d D . . . .
H2 H 0.849513 0.676520 0.498464 0.035 Uiso 1 1 d DR U . . .
O3 O 0.8942(5) 0.6889(5) 0.6971(4) 0.040(2) Uani 1 1 d D . . . .
H3 H 0.847928 0.699996 0.709635 0.060 Uiso 1 1 d DR U . . .
N1 N 0.9949(6) 0.7034(5) 0.6180(5) 0.030(3) Uani 1 1 d . . . . .
N2 N 1.0479(6) 0.7034(5) 0.6740(5) 0.030(2) Uani 1 1 d . . . . .
N3 N 1.1235(6) 0.7050(6) 0.6031(6) 0.041(3) Uani 1 1 d . . . . .
N4 N 0.7529(5) 0.6634(5) 0.6004(4) 0.024(2) Uani 1 1 d . . . . .
N5 N 0.6993(6) 0.6931(5) 0.5535(5) 0.027(2) Uani 1 1 d . . . . .
N6 N 0.6262(6) 0.6381(5) 0.6075(5) 0.032(3) Uani 1 1 d . . . . .
C1A C 1.2794(14) 0.5195(16) 0.5527(15) 0.067(7) Uani 0.52(2) 1 d D U P A 2
H1A H 1.300845 0.482212 0.540929 0.081 Uiso 0.52(2) 1 calc R U P A 2
C2A C 1.332(2) 0.5554(15) 0.5989(15) 0.063(7) Uani 0.52(2) 1 d D U P A 2
H2A H 1.379638 0.539963 0.624481 0.076 Uiso 0.52(2) 1 calc R U P A 2
C3A C 1.3031(19) 0.6169(15) 0.6014(16) 0.053(6) Uani 0.52(2) 1 d . U P A 2
H3A H 1.333740 0.644185 0.629724 0.064 Uiso 0.52(2) 1 calc R U P A 2
C5 C 1.1968(9) 0.5359(5) 0.5231(6) 0.069(4) Uani 1 1 d DG U . . .
H5A H 1.159448 0.503732 0.509763 0.083 Uiso 0.48(2) 1 calc R U P A 1
H5B H 1.164341 0.509807 0.494400 0.083 Uiso 0.52(2) 1 calc R U P A 2
C1 C 1.2819(10) 0.5267(7) 0.5266(10) 0.072(7) Uani 0.48(2) 1 d DG U P A 1
H1 H 1.301572 0.488471 0.515650 0.087 Uiso 0.48(2) 1 calc R U P A 1
C2 C 1.3378(7) 0.5748(9) 0.5465(13) 0.070(7) Uani 0.48(2) 1 d DG U P A 1
H2B H 1.394735 0.568677 0.548860 0.084 Uiso 0.48(2) 1 calc R U P A 1
C3 C 1.3084(7) 0.6320(7) 0.5629(10) 0.052(6) Uani 0.48(2) 1 d G U P A 1
H3B H 1.345776 0.664144 0.576185 0.062 Uiso 0.48(2) 1 calc R U P A 1
C6 C 1.2233(8) 0.6411(5) 0.5593(6) 0.050(3) Uani 1 1 d G U . A .
C4 C 1.1675(6) 0.5931(6) 0.5394(6) 0.075(4) Uani 1 1 d G U . A .
H4 H 1.110488 0.599201 0.537089 0.090 Uiso 1 1 calc R U . . .
C7 C 1.1952(8) 0.7051(7) 0.5690(7) 0.044(3) Uani 1 1 d . . . . .
H7A H 1.177871 0.725377 0.529278 0.052 Uiso 1 1 calc R U . A .
H7B H 1.241285 0.728700 0.592462 0.052 Uiso 1 1 calc R U . . .
C8 C 1.1253(8) 0.7030(6) 0.6628(6) 0.039(3) Uani 1 1 d . . . . .
H8 H 1.173680 0.701573 0.692975 0.047 Uiso 1 1 calc R U . . .
C9 C 1.0414(8) 0.7053(7) 0.5752(6) 0.040(4) Uani 1 1 d . . . . .
H9 H 1.021299 0.706638 0.532824 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6231(8) 0.6769(6) 0.5592(7) 0.041(4) Uani 1 1 d . . . . .
H10 H 0.574292 0.690359 0.533557 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7069(8) 0.6302(6) 0.6326(6) 0.034(3) Uani 1 1 d . . . . .
H11 H 0.727513 0.605633 0.666843 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5522(9) 0.6136(7) 0.6291(9) 0.061(4) Uani 1 1 d . . . . .
H12A H 0.525530 0.647606 0.647021 0.074 Uiso 0.570(18) 1 calc R U P B 1
H12B H 0.512611 0.598173 0.593785 0.074 Uiso 0.570(18) 1 calc R U P B 1
H12C H 0.505519 0.611120 0.594540 0.074 Uiso 0.430(18) 1 calc R U P B 2
H12D H 0.536872 0.641991 0.659395 0.074 Uiso 0.430(18) 1 calc R U P B 2
C15 C 0.6154(13) 0.5387(11) 0.7801(8) 0.073(7) Uani 0.570(18) 1 d G U P B 1
H15 H 0.628977 0.550522 0.821446 0.088 Uiso 0.570(18) 1 calc R U P B 1
C16 C 0.6203(14) 0.4765(10) 0.7638(9) 0.079(7) Uani 0.570(18) 1 d G U P B 1
H16 H 0.637122 0.446599 0.794240 0.094 Uiso 0.570(18) 1 calc R U P B 1
C17 C 0.6001(14) 0.4588(8) 0.7021(11) 0.072(7) Uani 0.570(18) 1 d G U P B 1
H17 H 0.603357 0.417190 0.691187 0.087 Uiso 0.570(18) 1 calc R U P B 1
C18 C 0.5750(13) 0.5035(10) 0.6567(8) 0.061(6) Uani 0.570(18) 1 d G U P B 1
H18 H 0.561446 0.491703 0.615340 0.073 Uiso 0.570(18) 1 calc R U P B 1
C13 C 0.5701(13) 0.5658(9) 0.6729(9) 0.052(6) Uani 0.570(18) 1 d G U P B 1
C14 C 0.5903(13) 0.5834(8) 0.7347(10) 0.067(7) Uani 0.570(18) 1 d G U P B 1
H14 H 0.587067 0.625037 0.745597 0.080 Uiso 0.570(18) 1 calc R U P B 1
C16A C 0.6000(16) 0.4696(11) 0.7374(9) 0.052(7) Uani 0.430(18) 1 d G U P B 2
H16A H 0.620449 0.458488 0.778280 0.063 Uiso 0.430(18) 1 calc R U P B 2
C17A C 0.5692(17) 0.4241(9) 0.6942(13) 0.067(8) Uani 0.430(18) 1 d G U P B 2
H17A H 0.568955 0.382545 0.706092 0.080 Uiso 0.430(18) 1 calc R U P B 2
C18A C 0.5386(15) 0.4407(10) 0.6331(11) 0.060(8) Uani 0.430(18) 1 d G U P B 2
H18A H 0.517973 0.410257 0.604114 0.072 Uiso 0.430(18) 1 calc R U P B 2
C13A C 0.5389(15) 0.5028(12) 0.6152(9) 0.060(7) Uani 0.430(18) 1 d G U P B 2
H13A H 0.518483 0.513912 0.574325 0.072 Uiso 0.430(18) 1 calc R U P B 2
C14A C 0.5698(16) 0.5483(9) 0.6585(11) 0.039(6) Uani 0.430(18) 1 d G U P B 2
C15A C 0.6003(15) 0.5317(10) 0.7196(10) 0.048(7) Uani 0.430(18) 1 d G U P B 2
H15A H 0.620959 0.562145 0.748490 0.058 Uiso 0.430(18) 1 calc R U P B 2
O1 O 0.8068(9) 0.8002(6) 0.6069(6) 0.052(4) Uani 0.75 1 d . . P . .
H1B H 0.830646 0.802243 0.575899 0.078 Uiso 0.75 1 d R U P . .
H1C H 0.755116 0.804323 0.591809 0.078 Uiso 0.75 1 d R U P . .


_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 O5 1.936(8) 2_756 ?
W1 O6 2.347(7) 2_756 ?
W1 O11 1.894(8) . ?
W1 O13 1.694(8) . ?
W1 O14 1.912(8) . ?
W1 O22 1.918(8) 2_756 ?
W2 O4 1.721(8) . ?
W2 O5 1.910(8) . ?
W2 O6 2.360(7) . ?
W2 O7 1.889(8) . ?
W2 O8 1.934(7) . ?
W2 O9 1.932(8) 2_756 ?
W3 O7 1.912(8) . ?
W3 O12 1.882(8) . ?
W3 O15 1.688(8) . ?
W3 O16 1.918(8) . ?
W3 O21 1.926(8) . ?
W3 O23 2.361(7) . ?
W4 O6 2.345(7) 2_756 ?
W4 O8 1.872(7) . ?
W4 O9 1.898(8) . ?
W4 O10 1.697(8) . ?
W4 O11 1.940(8) . ?
W4 O12 1.941(8) . ?
W5 O18 1.931(9) . ?
W5 O19 1.707(8) . ?
W5 O20 1.923(8) . ?
W5 O21 1.898(8) . ?
W5 O22 1.884(8) . ?
W5 O23 2.342(7) . ?
W6 O14 1.906(9) . ?
W6 O16 1.926(8) . ?
W6 O17 1.716(9) . ?
W6 O18 1.930(9) . ?
W6 O20 1.898(8) 2_756 ?
W6 O23 2.341(7) . ?
Si1 O6 1.615(7) 2_756 ?
Si1 O6 1.615(7) . ?
Si1 O23 1.627(7) 2_756 ?
Si1 O23 1.627(7) . ?
O24 H24A 0.8503 . ?
O24 H24B 0.8548 . ?
Cu1 O2 1.933(7) 7_666 ?
Cu1 O2 1.933(7) . ?
Cu1 N5 1.984(10) . ?
Cu1 N5 1.984(10) 7_666 ?
Cu2 O2 1.919(8) . ?
Cu2 O3 1.887(8) . ?
Cu2 N1 1.983(9) . ?
Cu2 N4 2.011(9) . ?
Cu3 O3 1.895(8) 2_756 ?
Cu3 O3 1.895(8) . ?
Cu3 N2 1.985(10) 2_756 ?
Cu3 N2 1.985(10) . ?
O2 H2 0.8446 . ?
O3 H3 0.8849 . ?
N1 N2 1.365(13) . ?
N1 C9 1.318(15) . ?
N2 C8 1.332(16) . ?
N3 C7 1.506(16) . ?
N3 C8 1.311(17) . ?
N3 C9 1.362(16) . ?
N4 N5 1.376(12) . ?
N4 C11 1.334(15) . ?
N5 C10 1.320(16) . ?
N6 C10 1.344(16) . ?
N6 C11 1.337(15) . ?
N6 C12 1.477(16) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.426(19) . ?
C1A C5 1.424(18) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.41(4) . ?
C3A H3A 0.9300 . ?
C3A C6 1.54(3) . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
C5 C1 1.3900 . ?
C5 C4 1.3900 . ?
C1 H1 0.9300 . ?
C1 C2 1.3900 . ?
C2 H2B 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3B 0.9300 . ?
C3 C6 1.3900 . ?
C6 C4 1.3900 . ?
C6 C7 1.476(17) . ?
C4 H4 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C13 1.40(2) . ?
C12 C14A 1.55(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C15 C14 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.3900 . ?
C16A C15A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9300 . ?
C18A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
O1 H1B 0.8498 . ?
O1 H1C 0.8501 . ?

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
O5 W1 O6 74.0(3) 2_756 2_756 ?
O11 W1 O5 89.2(3) . 2_756 ?
O11 W1 O6 74.3(3) . 2_756 ?
O11 W1 O14 89.7(4) . . ?
O11 W1 O22 157.5(3) . 2_756 ?
O13 W1 O5 100.2(4) . 2_756 ?
O13 W1 O6 171.7(3) . 2_756 ?
O13 W1 O11 100.1(4) . . ?
O13 W1 O14 101.3(4) . . ?
O13 W1 O22 102.4(4) . 2_756 ?
O14 W1 O5 158.4(3) . 2_756 ?
O14 W1 O6 85.0(3) . 2_756 ?
O14 W1 O22 85.3(3) . 2_756 ?
O22 W1 O5 87.4(3) 2_756 2_756 ?
O22 W1 O6 83.4(3) 2_756 2_756 ?
O4 W2 O5 101.3(4) . . ?
O4 W2 O6 171.3(3) . . ?
O4 W2 O7 102.8(4) . . ?
O4 W2 O8 101.5(4) . . ?
O4 W2 O9 100.0(4) . 2_756 ?
O5 W2 O6 74.1(3) . . ?
O5 W2 O8 157.2(3) . . ?
O5 W2 O9 88.0(3) . 2_756 ?
O7 W2 O5 90.4(3) . . ?
O7 W2 O6 84.7(3) . . ?
O7 W2 O8 85.6(3) . . ?
O7 W2 O9 156.9(3) . 2_756 ?
O8 W2 O6 83.2(3) . . ?
O9 W2 O6 72.8(3) 2_756 . ?
O9 W2 O8 87.1(3) 2_756 . ?
O7 W3 O16 156.8(3) . . ?
O7 W3 O21 87.8(4) . . ?
O7 W3 O23 83.7(3) . . ?
O12 W3 O7 86.3(3) . . ?
O12 W3 O16 91.0(4) . . ?
O12 W3 O21 157.0(3) . . ?
O12 W3 O23 85.2(3) . . ?
O15 W3 O7 103.0(4) . . ?
O15 W3 O12 103.0(4) . . ?
O15 W3 O16 100.1(4) . . ?
O15 W3 O21 100.0(4) . . ?
O15 W3 O23 169.6(4) . . ?
O16 W3 O21 85.8(4) . . ?
O16 W3 O23 73.1(3) . . ?
O21 W3 O23 72.1(3) . . ?
O8 W4 O6 84.7(3) . 2_756 ?
O8 W4 O9 90.2(3) . . ?
O8 W4 O11 157.5(3) . . ?
O8 W4 O12 85.3(3) . . ?
O9 W4 O6 73.7(3) . 2_756 ?
O9 W4 O11 89.2(3) . . ?
O9 W4 O12 158.1(3) . . ?
O10 W4 O6 170.7(4) . 2_756 ?
O10 W4 O8 101.1(4) . . ?
O10 W4 O9 98.9(4) . . ?
O10 W4 O11 101.2(4) . . ?
O10 W4 O12 103.0(4) . . ?
O11 W4 O6 73.5(3) . 2_756 ?
O11 W4 O12 86.9(3) . . ?
O12 W4 O6 84.6(3) . 2_756 ?
O18 W5 O23 73.5(3) . . ?
O19 W5 O18 100.4(4) . . ?
O19 W5 O20 101.4(4) . . ?
O19 W5 O21 100.8(4) . . ?
O19 W5 O22 101.8(4) . . ?
O19 W5 O23 171.2(3) . . ?
O20 W5 O18 87.3(4) . . ?
O20 W5 O23 84.8(3) . . ?
O21 W5 O18 87.5(4) . . ?
O21 W5 O20 157.7(4) . . ?
O21 W5 O23 73.0(3) . . ?
O22 W5 O18 157.7(3) . . ?
O22 W5 O20 85.9(4) . . ?
O22 W5 O21 90.8(3) . . ?
O22 W5 O23 84.8(3) . . ?
O14 W6 O16 89.2(3) . . ?
O14 W6 O18 158.0(3) . . ?
O14 W6 O23 84.7(3) . . ?
O16 W6 O18 87.7(4) . . ?
O16 W6 O23 73.5(3) . . ?
O17 W6 O14 101.9(4) . . ?
O17 W6 O16 98.6(4) . . ?
O17 W6 O18 100.1(4) . . ?
O17 W6 O20 102.5(4) . 2_756 ?
O17 W6 O23 169.8(3) . . ?
O18 W6 O23 73.6(3) . . ?
O20 W6 O14 85.1(3) 2_756 . ?
O20 W6 O16 158.8(3) 2_756 . ?
O20 W6 O18 90.1(4) 2_756 . ?
O20 W6 O23 85.7(3) 2_756 . ?
O6 Si1 O6 109.4(6) 2_756 . ?
O6 Si1 O23 109.5(4) . 2_756 ?
O6 Si1 O23 109.5(4) 2_756 . ?
O6 Si1 O23 109.3(4) . . ?
O6 Si1 O23 109.3(4) 2_756 2_756 ?
O23 Si1 O23 109.7(5) 2_756 . ?
W2 O5 W1 121.2(4) . 2_756 ?
W1 O6 W2 90.8(2) 2_756 . ?
W4 O6 W1 90.8(2) 2_756 2_756 ?
W4 O6 W2 91.1(3) 2_756 . ?
Si1 O6 W1 124.8(4) . 2_756 ?
Si1 O6 W2 124.5(4) . . ?
Si1 O6 W4 124.6(4) . 2_756 ?
W2 O7 W3 151.8(4) . . ?
W4 O8 W2 152.6(4) . . ?
W4 O9 W2 122.5(4) . 2_756 ?
W1 O11 W4 121.3(4) . . ?
W3 O12 W4 150.9(4) . . ?
W6 O14 W1 151.9(4) . . ?
W3 O16 W6 122.0(4) . . ?
W6 O18 W5 121.1(4) . . ?
W6 O20 W5 151.1(5) 2_756 . ?
W5 O21 W3 123.5(4) . . ?
W5 O22 W1 152.0(5) . 2_756 ?
W5 O23 W3 91.5(2) . . ?
W6 O23 W3 91.4(2) . . ?
W6 O23 W5 91.8(2) . . ?
Si1 O23 W3 124.2(4) . . ?
Si1 O23 W5 124.1(4) . . ?
Si1 O23 W6 124.2(4) . . ?
H24A O24 H24B 118.4 . . ?
O2 Cu1 O2 180.0 7_666 . ?
O2 Cu1 N5 89.8(4) 7_666 . ?
O2 Cu1 N5 90.2(4) 7_666 7_666 ?
O2 Cu1 N5 90.2(4) . . ?
O2 Cu1 N5 89.8(4) . 7_666 ?
N5 Cu1 N5 180.0(5) 7_666 . ?
O2 Cu2 N1 90.9(4) . . ?
O2 Cu2 N4 89.8(3) . . ?
O3 Cu2 O2 169.1(4) . . ?
O3 Cu2 N1 85.6(4) . . ?
O3 Cu2 N4 95.0(4) . . ?
N1 Cu2 N4 172.2(4) . . ?
O3 Cu3 O3 170.7(6) 2_756 . ?
O3 Cu3 N2 93.8(4) 2_756 . ?
O3 Cu3 N2 93.9(4) . 2_756 ?
O3 Cu3 N2 86.9(4) . . ?
O3 Cu3 N2 86.9(4) 2_756 2_756 ?
N2 Cu3 N2 171.0(6) . 2_756 ?
Cu1 O2 H2 102.3 . . ?
Cu2 O2 Cu1 107.9(4) . . ?
Cu2 O2 H2 117.5 . . ?
Cu2 O3 Cu3 126.5(4) . . ?
Cu2 O3 H3 108.4 . . ?
Cu3 O3 H3 121.1 . . ?
N2 N1 Cu2 122.1(8) . . ?
C9 N1 Cu2 130.0(9) . . ?
C9 N1 N2 107.2(10) . . ?
N1 N2 Cu3 118.7(8) . . ?
C8 N2 Cu3 134.1(9) . . ?
C8 N2 N1 106.9(10) . . ?
C8 N3 C7 129.0(12) . . ?
C8 N3 C9 106.5(11) . . ?
C9 N3 C7 124.4(12) . . ?
N5 N4 Cu2 114.5(7) . . ?
C11 N4 Cu2 137.0(8) . . ?
C11 N4 N5 107.8(9) . . ?
N4 N5 Cu1 117.0(7) . . ?
C10 N5 Cu1 136.6(9) . . ?
C10 N5 N4 106.3(10) . . ?
C10 N6 C12 124.5(11) . . ?
C11 N6 C10 106.9(10) . . ?
C11 N6 C12 128.5(12) . . ?
C2A C1A H1A 117.2 . . ?
C5 C1A H1A 117.2 . . ?
C5 C1A C2A 126(3) . . ?
C1A C2A H2A 124.0 . . ?
C3A C2A C1A 112(3) . . ?
C3A C2A H2A 124.0 . . ?
C2A C3A H3A 118.4 . . ?
C2A C3A C6 123(3) . . ?
C6 C3A H3A 118.4 . . ?
C1A C5 H5B 121.9 . . ?
C1 C5 H5A 120.0 . . ?
C1 C5 C4 120.0 . . ?
C4 C5 C1A 116.2(15) . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 H5B 121.9 . . ?
C5 C1 H1 120.0 . . ?
C2 C1 C5 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2B 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2B 120.0 . . ?
C2 C3 H3B 120.0 . . ?
C6 C3 C2 120.0 . . ?
C6 C3 H3B 120.0 . . ?
C3 C6 C4 120.0 . . ?
C3 C6 C7 117.3(10) . . ?
C4 C6 C3A 111.5(14) . . ?
C4 C6 C7 122.2(10) . . ?
C7 C6 C3A 118.6(16) . . ?
C5 C4 H4 120.0 . . ?
C6 C4 C5 120.0 . . ?
C6 C4 H4 120.0 . . ?
N3 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
C6 C7 N3 111.3(11) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N2 C8 H8 124.9 . . ?
N3 C8 N2 110.2(11) . . ?
N3 C8 H8 124.9 . . ?
N1 C9 N3 109.1(12) . . ?
N1 C9 H9 125.4 . . ?
N3 C9 H9 125.4 . . ?
N5 C10 N6 110.2(11) . . ?
N5 C10 H10 124.9 . . ?
N6 C10 H10 124.9 . . ?
N4 C11 N6 108.8(11) . . ?
N4 C11 H11 125.6 . . ?
N6 C11 H11 125.6 . . ?
N6 C12 H12A 108.7 . . ?
N6 C12 H12B 108.7 . . ?
N6 C12 H12C 109.4 . . ?
N6 C12 H12D 109.4 . . ?
N6 C12 C14A 111.0(14) . . ?
H12A C12 H12B 107.6 . . ?
H12C C12 H12D 108.0 . . ?
C13 C12 N6 114.0(14) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C14A C12 H12C 109.4 . . ?
C14A C12 H12D 109.4 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 C17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C18 C13 C12 122.8(17) . . ?
C18 C13 C14 120.0 . . ?
C14 C13 C12 117.0(17) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C13A C18A C17A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C18A C13A H13A 120.0 . . ?
C18A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A C12 109.6(17) . . ?
C15A C14A C12 129.8(17) . . ?
C15A C14A C13A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
H1B O1 H1C 104.5 . . ?

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
O4 W2 O7 W3 -125.2(10) . . . . ?
O5 W1 O11 W4 70.7(5) 2_756 . . . ?
O5 W2 O7 W3 133.1(10) . . . . ?
O6 W1 O11 W4 -2.9(4) 2_756 . . . ?
O6 W2 O7 W3 59.1(10) . . . . ?
O6 W4 O8 W2 57.8(9) 2_756 . . . ?
O6 W4 O9 W2 -1.9(4) 2_756 . . 2_756 ?
O6 Si1 O6 W1 179.0(5) 2_756 . . 2_756 ?
O6 Si1 O6 W2 -61.2(4) 2_756 . . . ?
O6 Si1 O6 W4 58.9(4) 2_756 . . 2_756 ?
O6 Si1 O23 W3 59.0(5) 2_756 . . . ?
O6 Si1 O23 W3 -60.9(5) . . . . ?
O6 Si1 O23 W5 58.9(5) . . . . ?
O6 Si1 O23 W5 178.9(4) 2_756 . . . ?
O6 Si1 O23 W6 179.3(4) . . . . ?
O6 Si1 O23 W6 -60.8(5) 2_756 . . . ?
O7 W3 O12 W4 -27.7(9) . . . . ?
O8 W2 O7 W3 -24.5(10) . . . . ?
O8 W4 O9 W2 -86.4(5) . . . 2_756 ?
O9 W2 O7 W3 47.3(15) 2_756 . . . ?
O9 W4 O8 W2 131.4(9) . . . . ?
O10 W4 O8 W2 -129.5(9) . . . . ?
O10 W4 O9 W2 172.4(5) . . . 2_756 ?
O11 W4 O8 W2 43.0(15) . . . . ?
O11 W4 O9 W2 71.1(5) . . . 2_756 ?
O12 W4 O8 W2 -27.2(9) . . . . ?
O12 W4 O9 W2 -8.6(12) . . . 2_756 ?
O13 W1 O11 W4 170.9(5) . . . . ?
O14 W1 O11 W4 -87.7(5) . . . . ?
O15 W3 O12 W4 -130.2(9) . . . . ?
O16 W3 O12 W4 129.2(10) . . . . ?
O18 W5 O21 W3 74.0(5) . . . . ?
O18 W5 O22 W1 46.4(16) . . . 2_756 ?
O19 W5 O21 W3 174.1(5) . . . . ?
O19 W5 O22 W1 -127.0(10) . . . 2_756 ?
O20 W5 O21 W3 -2.7(13) . . . . ?
O20 W5 O22 W1 -26.1(10) . . . 2_756 ?
O21 W3 O12 W4 47.7(15) . . . . ?
O21 W5 O22 W1 131.9(10) . . . 2_756 ?
O22 W1 O11 W4 -10.7(12) 2_756 . . . ?
O22 W5 O21 W3 -83.8(5) . . . . ?
O23 W3 O12 W4 56.2(9) . . . . ?
O23 W5 O21 W3 0.5(4) . . . . ?
O23 W5 O22 W1 59.1(10) . . . 2_756 ?
O23 Si1 O6 W1 59.2(5) 2_756 . . 2_756 ?
O23 Si1 O6 W1 -61.0(5) . . . 2_756 ?
O23 Si1 O6 W2 58.8(6) . . . . ?
O23 Si1 O6 W2 179.0(4) 2_756 . . . ?
O23 Si1 O6 W4 -60.9(6) 2_756 . . 2_756 ?
O23 Si1 O6 W4 178.9(4) . . . 2_756 ?
O23 Si1 O23 W3 179.0(6) 2_756 . . . ?
O23 Si1 O23 W5 -61.2(3) 2_756 . . . ?
O23 Si1 O23 W6 59.2(3) 2_756 . . . ?
Cu1 N5 C10 N6 -176.0(9) . . . . ?
Cu2 N1 N2 Cu3 -5.0(13) . . . . ?
Cu2 N1 N2 C8 169.6(9) . . . . ?
Cu2 N1 C9 N3 -169.4(9) . . . . ?
Cu2 N4 N5 Cu1 5.0(11) . . . . ?
Cu2 N4 N5 C10 -171.8(9) . . . . ?
Cu2 N4 C11 N6 169.1(9) . . . . ?
Cu3 N2 C8 N3 175.5(9) . . . . ?
O2 Cu2 O3 Cu3 -74(2) . . . . ?
N1 Cu2 O3 Cu3 -2.4(7) . . . . ?
N1 N2 C8 N3 2.1(15) . . . . ?
N2 Cu3 O3 Cu2 0.7(7) . . . . ?
N2 Cu3 O3 Cu2 171.7(7) 2_756 . . . ?
N2 N1 C9 N3 1.4(15) . . . . ?
N4 Cu2 O3 Cu3 169.8(7) . . . . ?
N4 N5 C10 N6 -0.2(15) . . . . ?
N5 N4 C11 N6 0.0(14) . . . . ?
N6 C12 C13 C18 -86.1(19) . . . . ?
N6 C12 C13 C14 88.5(17) . . . . ?
N6 C12 C14A C13A -97.8(16) . . . . ?
N6 C12 C14A C15A 91(2) . . . . ?
C1A C2A C3A C6 1(4) . . . . ?
C1A C5 C4 C6 27.9(18) . . . . ?
C2A C1A C5 C4 3(4) . . . . ?
C2A C3A C6 C4 25(3) . . . . ?
C2A C3A C6 C7 175(2) . . . . ?
C3A C6 C4 C5 -39.7(14) . . . . ?
C3A C6 C7 N3 -102.3(18) . . . . ?
C5 C1A C2A C3A -16(5) . . . . ?
C5 C1 C2 C3 0.0 . . . . ?
C1 C5 C4 C6 0.0 . . . . ?
C1 C2 C3 C6 0.0 . . . . ?
C2 C3 C6 C4 0.0 . . . . ?
C2 C3 C6 C7 -171.8(13) . . . . ?
C3 C6 C4 C5 0.0 . . . . ?
C3 C6 C7 N3 -143.8(12) . . . . ?
C4 C5 C1 C2 0.0 . . . . ?
C4 C6 C7 N3 44.6(16) . . . . ?
C7 N3 C8 N2 -179.6(12) . . . . ?
C7 N3 C9 N1 178.3(12) . . . . ?
C7 C6 C4 C5 171.4(14) . . . . ?
C8 N3 C7 C6 85.1(18) . . . . ?
C8 N3 C9 N1 -0.1(17) . . . . ?
C9 N1 N2 Cu3 -176.7(9) . . . . ?
C9 N1 N2 C8 -2.1(14) . . . . ?
C9 N3 C7 C6 -93.0(16) . . . . ?
C9 N3 C8 N2 -1.3(17) . . . . ?
C10 N6 C11 N4 -0.1(15) . . . . ?
C10 N6 C12 C13 169.3(16) . . . . ?
C10 N6 C12 C14A 149.7(16) . . . . ?
C11 N4 N5 Cu1 176.9(8) . . . . ?
C11 N4 N5 C10 0.2(14) . . . . ?
C11 N6 C10 N5 0.2(16) . . . . ?
C11 N6 C12 C13 -15(2) . . . . ?
C11 N6 C12 C14A -35(2) . . . . ?
C12 N6 C10 N5 176.5(13) . . . . ?
C12 N6 C11 N4 -176.2(13) . . . . ?
C12 C13 C14 C15 -174.7(18) . . . . ?
C12 C14A C15A C16A 171(2) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C17 C18 C13 C12 174.4(19) . . . . ?
C17 C18 C13 C14 0.0 . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C16A C17A C18A C13A 0.0 . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C17A C18A C13A C14A 0.0 . . . . ?
C18A C13A C14A C12 -172(2) . . . . ?
C18A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1985450'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-09-06 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O40 Si W12, C36 H37 Cl Cu3 N18 O, 0.5(H8 O4)'
_chemical_formula_sum            'C36 H41 Cl Cu3 N18 O43 Si W12'
_chemical_formula_weight         3874.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   16.5772(10)
_cell_length_b                   20.5702(10)
_cell_length_c                   20.9666(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7149.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3435
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.774
_cell_measurement_theta_min      2.205
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.248
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1066 before and 0.0332 after correction.
The Ratio of minimum to maximum transmission is 0.6190.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6932
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22784
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.578
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2830
_reflns_number_total             3938
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+64.1432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(N2) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O12A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 N1, N2, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: W1(0.5) W3(0.5) W3A(0.5) W4(0.5) O1(0.5) O1A(0.5) O2(0.5) O2A(0.5)
 O3(0.5) O3A(0.5) O4(0.5) O5(0.5) O6(0.5) O8(0.5) O8A(0.5) O9(0.5) O9A(0.5)
 O11(0.5) O11A(0.5) O12(0.5) O12A(0.5) O13(0.5) Cl1(0.25) O15(0.25) H15(0.25)
 N2(0.5) C2(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4(0.5) H5(0.5) H14B(0.25)
 O16(0.25) H16(0.5)
5.a Riding coordinates:
 O15(H15), C1(H1), O14(H14A,H14B), O16(H16)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 1.01502(6) 0.31301(3) 0.86930(4) 0.0298(3) Uani 0.5 1 d . . P . .
W2 W 0.84974(3) 0.31137(2) 0.750000 0.02977(14) Uani 1 2 d S T P . .
W3 W 0.84034(17) 0.42833(16) 0.63778(15) 0.0270(5) Uani 0.5 1 d . . P A 1
W3A W 0.85705(16) 0.43945(15) 0.62517(15) 0.0263(4) Uani 0.5 1 d . . P A 2
W4 W 0.85231(4) 0.55514(3) 0.73854(6) 0.0231(4) Uani 0.5 1 d . . P . .
W5 W 1.000000 0.55392(2) 0.87106(2) 0.02433(13) Uani 1 2 d S T P . .
Si1 Si 1.000000 0.4328(2) 0.750000 0.0119(8) Uani 1 4 d S T P . .
O1 O 0.7653(12) 0.4426(11) 0.5847(10) 0.037(5) Uani 0.5 1 d . . P A 1
O1A O 0.7882(14) 0.4249(12) 0.5664(12) 0.046(6) Uani 0.5 1 d . . P A 2
O2 O 0.7931(8) 0.3590(7) 0.6868(8) 0.034(4) Uani 0.5 1 d . . P A 1
O2A O 0.8245(8) 0.3791(7) 0.6898(7) 0.026(4) Uani 0.5 1 d . U P A 2
O3 O 0.8184(7) 0.4878(6) 0.7052(6) 0.022(3) Uani 0.5 1 d . . P A 1
O3A O 0.8025(7) 0.5059(6) 0.6712(6) 0.028(3) Uani 0.5 1 d . . P A 2
O4 O 0.9477(6) 0.4780(5) 0.7031(5) 0.018(2) Uani 0.5 1 d . . P A .
O5 O 0.9420(6) 0.3883(5) 0.7072(5) 0.028(3) Uani 0.5 1 d . . P A .
O6 O 0.7806(7) 0.2542(6) 0.7289(6) 0.046(5) Uani 0.5 1 d . . P A .
O7 O 0.7796(5) 0.6124(4) 0.750000 0.030(2) Uani 1 2 d S T P A .
O8 O 0.9356(9) 0.2884(8) 0.8043(8) 0.035(4) Uani 0.5 1 d . . P A 1
O8A O 0.9064(9) 0.2694(8) 0.8190(9) 0.034(4) Uani 0.5 1 d . . P A 2
O9 O 0.9155(9) 0.5959(7) 0.8252(6) 0.018(3) Uani 0.5 1 d . . P A 1
O9A O 0.9287(10) 0.5764(8) 0.8011(7) 0.031(4) Uani 0.5 1 d . . P A 2
O10 O 1.000000 0.2554(4) 0.9268(5) 0.044(3) Uani 1 2 d S T P A .
O11 O 1.0996(8) 0.3615(7) 0.9057(7) 0.033(3) Uani 0.5 1 d . . P A 1
O11A O 1.0581(8) 0.3797(6) 0.8946(6) 0.023(3) Uani 0.5 1 d . . P A 2
O12 O 0.9200(9) 0.4880(7) 0.8876(6) 0.030(4) Uani 0.5 1 d . . P A 1
O12A O 0.9203(9) 0.5056(7) 0.9150(6) 0.026(4) Uani 0.5 1 d . U P A 2
O13 O 1.0239(6) 0.6115(5) 0.9255(5) 0.033(3) Uani 0.5 1 d . . P A .
Cu1 Cu 0.500000 0.500000 0.500000 0.0219(4) Uani 1 4 d S T P . .
Cu2 Cu 0.500000 0.47467(8) 0.32094(6) 0.0300(4) Uani 1 2 d S T P . .
Cl1 Cl 0.6003(5) 0.5117(4) 0.250000 0.0467(19) Uani 0.5 2 d S T P B 2
O15 O 0.5663(12) 0.4762(10) 0.250000 0.042(5) Uani 0.5 2 d S TU P B 1
H15 H 0.601426 0.506527 0.250000 0.062 Uiso 0.5 2 d R U P B 1
N1 N 0.500000 0.4305(5) 0.6221(5) 0.048(3) Uani 1 2 d S TU P . .
N2 N 0.5202(8) 0.3268(6) 0.6024(5) 0.029(4) Uani 0.5 1 d . U P C -1
N3 N 0.500000 0.4209(5) 0.5588(4) 0.033(3) Uani 1 2 d S T P C .
N4 N 0.5923(5) 0.4536(3) 0.4420(3) 0.0318(18) Uani 1 1 d . . . . .
N5 N 0.5875(4) 0.4409(3) 0.3771(3) 0.0298(17) Uani 1 1 d . . . . .
N6 N 0.6981(5) 0.3989(4) 0.4127(4) 0.040(2) Uani 1 1 d . . . . .
C1 C 0.5719(8) 0.2401(5) 0.7168(5) 0.055(3) Uani 1 1 d . U . . .
H1 H 0.615874 0.259600 0.686979 0.066 Uiso 1 1 d R U . C .
C2 C 0.5163(11) 0.2429(6) 0.6840(7) 0.022(5) Uani 0.5 1 d . U P C -1
C3 C 0.5221(12) 0.2558(8) 0.6128(8) 0.042(5) Uani 0.5 1 d . U P C -1
H3A H 0.571809 0.237764 0.596107 0.051 Uiso 0.5 1 calc R U P C -1
H3B H 0.477186 0.235401 0.590899 0.051 Uiso 0.5 1 calc R U P C -1
C4 C 0.5215(10) 0.3733(7) 0.6480(7) 0.028(4) Uani 0.5 1 d . U P C -1
H4 H 0.535094 0.366738 0.690562 0.034 Uiso 0.5 1 calc R U P C -1
C5 C 0.500000 0.3589(7) 0.5492(6) 0.039(3) Uani 1 2 d S TU P . .
H5 H 0.487590 0.339217 0.510505 0.047 Uiso 0.5 1 calc R U P C .
C6 C 0.6601(6) 0.4274(4) 0.4613(5) 0.041(3) Uani 1 1 d . . . . .
H6 H 0.679105 0.428598 0.503041 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6517(6) 0.4080(5) 0.3606(5) 0.043(3) Uani 1 1 d . . . . .
H7 H 0.663355 0.393307 0.319656 0.052 Uiso 1 1 calc R U . . .
C8 C 0.7724(6) 0.3593(5) 0.4154(6) 0.057(3) Uani 1 1 d . . . . .
H8A H 0.816725 0.385678 0.430940 0.068 Uiso 1 1 calc R U . . .
H8B H 0.786030 0.344120 0.372945 0.068 Uiso 1 1 calc R U . . .
C9 C 0.6904(6) 0.2669(6) 0.4586(5) 0.057(3) Uani 1 1 d . . . . .
H9 H 0.649563 0.278307 0.430260 0.068 Uiso 1 1 calc R U . . .
C10 C 0.8207(6) 0.2850(5) 0.5008(5) 0.048(3) Uani 1 1 d . . . . .
H10 H 0.868621 0.308495 0.501529 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7601(6) 0.3016(5) 0.4592(5) 0.038(2) Uani 1 1 d . . . . .
O14 O 1.000000 0.1516(9) 0.750000 0.130(9) Uani 1 4 d S T P . .
H14A H 1.000000 0.112758 0.750000 0.196 Uiso 1 4 d R U P . .
H14B H 0.964960 0.174828 0.731130 0.196 Uiso 0.25 1 d R U P . .
O16 O 0.6534(15) 0.5941(14) 0.250000 0.115(11) Uani 0.5 2 d S T P D 1
H16 H 0.684010 0.588721 0.220180 0.172 Uiso 0.5 1 d R U P D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 W1 0.498(2) 12_755 ?
W1 O5 2.340(11) 3_756 ?
W1 O8 1.668(18) 12_755 ?
W1 O8 1.961(18) . ?
W1 O8A 2.272(17) . ?
W1 O8A 1.901(18) 12_755 ?
W1 O10 1.707(9) . ?
W1 O11 1.882(14) . ?
W1 O11 2.278(14) 12_755 ?
W1 O11A 1.635(12) . ?
W1 O11A 1.906(12) 12_755 ?
W2 O2 1.897(15) . ?
W2 O2 1.897(15) 10_557 ?
W2 O2A 1.926(14) . ?
W2 O2A 1.926(14) 10_557 ?
W2 O5 2.377(11) . ?
W2 O5 2.377(11) 10_557 ?
W2 O6 1.702(11) 10_557 ?
W2 O6 1.702(11) . ?
W2 O8 1.884(16) . ?
W2 O8 1.884(16) 10_557 ?
W2 O8A 1.929(17) 10_557 ?
W2 O8A 1.929(17) . ?
W3 O1 1.70(2) . ?
W3 O2 1.925(15) . ?
W3 O3 1.905(13) . ?
W3 O4 2.467(10) . ?
W3 O5 2.374(12) . ?
W3 O11 1.926(13) 3_756 ?
W3 O12 1.880(15) 10_557 ?
W3A O1A 1.71(3) . ?
W3A O2A 1.915(15) . ?
W3A O3A 1.902(13) . ?
W3A O4 2.357(10) . ?
W3A O5 2.459(12) . ?
W3A O11A 1.914(13) 3_756 ?
W3A O12A 1.914(15) 10_557 ?
W4 W4 0.481(3) 10_557 ?
W4 O3 1.904(12) 10_557 ?
W4 O3 1.650(12) . ?
W4 O3A 1.923(13) . ?
W4 O3A 2.299(13) 10_557 ?
W4 O4 2.361(10) . ?
W4 O7 1.702(8) . ?
W4 O9 1.894(15) 10_557 ?
W4 O9 2.259(14) . ?
W4 O9A 1.875(17) . ?
W4 O9A 1.576(17) 10_557 ?
W5 O4 2.368(10) 10_557 ?
W5 O4 2.368(10) 3_756 ?
W5 O9 1.906(15) . ?
W5 O9 1.906(15) 12_755 ?
W5 O9A 1.940(17) . ?
W5 O9A 1.940(17) 12_755 ?
W5 O12 1.928(15) . ?
W5 O12 1.928(15) 12_755 ?
W5 O12A 1.892(15) 12_755 ?
W5 O12A 1.892(15) . ?
W5 O13 1.692(11) . ?
W5 O13 1.692(11) 12_755 ?
Si1 O4 1.607(10) 3_756 ?
Si1 O4 1.607(10) . ?
Si1 O4 1.607(10) 10_557 ?
Si1 O4 1.607(10) 12_755 ?
Si1 O5 1.602(11) . ?
Si1 O5 1.602(11) 3_756 ?
Si1 O5 1.602(11) 10_557 ?
Si1 O5 1.602(11) 12_755 ?
O4 O4 1.734(19) 12_755 ?
O5 O5 1.80(2) 10_557 ?
O6 O6 0.89(2) 10_557 ?
O13 O13 0.79(2) 12_755 ?
Cu1 N3 2.042(10) 9_666 ?
Cu1 N3 2.042(10) . ?
Cu1 N4 2.176(8) 4_566 ?
Cu1 N4 2.176(8) 12_655 ?
Cu1 N4 2.176(8) 9_666 ?
Cu1 N4 2.176(8) . ?
Cu2 Cu2 2.975(3) 10_556 ?
Cu2 Cl1 2.357(6) . ?
Cu2 Cl1 2.357(6) 3_655 ?
Cu2 O15 1.849(12) . ?
Cu2 O15 1.849(12) 3_655 ?
Cu2 N1 2.287(12) 9_666 ?
Cu2 N5 1.993(7) 12_655 ?
Cu2 N5 1.993(7) . ?
O15 H15 0.8529 . ?
N1 N3 1.341(14) . ?
N1 C4 1.344(17) . ?
N2 C3 1.477(19) . ?
N2 C4 1.354(18) . ?
N2 C5 1.338(16) . ?
N3 C5 1.291(16) . ?
N4 N5 1.387(9) . ?
N4 C6 1.311(12) . ?
N5 C7 1.308(11) . ?
N6 C6 1.335(12) . ?
N6 C7 1.349(11) . ?
N6 C8 1.477(12) . ?
C1 C1 1.39(2) 10_557 ?
C1 H1 1.0401 . ?
C1 C2 1.15(2) . ?
C2 C3 1.52(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4 0.9300 . ?
C5 H5 0.9301 12_655 ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C11 1.514(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(13) 13_656 ?
C9 C11 1.359(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(13) . ?
O14 H14A 0.7989 . ?
O14 H14B 0.8498 10_557 ?
O14 H14B 0.8499 . ?
O14 H14B 0.8498 3_756 ?
O14 H14B 0.8498 12_755 ?
O16 H16 0.8124 . ?
O16 H16 0.8125 10_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
W1 W1 O5 107.7(3) 12_755 3_756 ?
W1 W1 O8 119.4(5) 12_755 12_755 ?
W1 W1 O8 47.8(5) 12_755 . ?
W1 W1 O8A 37.6(4) 12_755 . ?
W1 W1 O8A 133.2(5) 12_755 12_755 ?
W1 W1 O10 81.62(6) 12_755 . ?
W1 W1 O11 33.5(3) 12_755 12_755 ?
W1 W1 O11 138.2(4) 12_755 . ?
W1 W1 O11A 50.5(4) 12_755 12_755 ?
W1 W1 O11A 115.9(5) 12_755 . ?
O8 W1 O5 59.4(6) 12_755 3_756 ?
O8 W1 O5 84.2(5) . 3_756 ?
O8 W1 O8 71.5(10) 12_755 . ?
O8 W1 O8A 21.2(5) 12_755 12_755 ?
O8 W1 O10 115.9(6) 12_755 . ?
O8 W1 O11 144.6(6) 12_755 12_755 ?
O8 W1 O11 77.6(6) . 12_755 ?
O8 W1 O11 97.3(7) 12_755 . ?
O8 W1 O11A 139.3(6) 12_755 12_755 ?
O8A W1 O8A 95.7(9) 12_755 . ?
O10 W1 O5 170.7(3) . 3_756 ?
O10 W1 O8 102.3(5) . . ?
O10 W1 O8A 86.4(4) . . ?
O10 W1 O8A 99.4(5) . 12_755 ?
O10 W1 O11 86.9(4) . 12_755 ?
O10 W1 O11 101.0(5) . . ?
O10 W1 O11A 102.1(4) . 12_755 ?
O11 W1 O5 101.2(4) 12_755 3_756 ?
O11 W1 O5 72.6(5) . 3_756 ?
O11 W1 O8 156.7(6) . . ?
O11 W1 O8A 88.0(6) . 12_755 ?
O11 W1 O11 104.7(8) . 12_755 ?
O11 W1 O11A 88.8(6) . 12_755 ?
O11A W1 O8A 84.8(6) 12_755 . ?
O11A W1 O8A 146.0(6) . . ?
O11A W1 O10 114.6(5) . . ?
O2 W2 O2 88.7(9) . 10_557 ?
O2 W2 O2A 20.1(4) 10_557 10_557 ?
O2 W2 O2A 88.7(5) . 10_557 ?
O2 W2 O5 73.2(5) 10_557 10_557 ?
O2 W2 O5 103.8(5) 10_557 . ?
O2 W2 O5 73.2(5) . . ?
O2 W2 O5 103.8(5) . 10_557 ?
O2 W2 O8A 87.0(7) . 10_557 ?
O2 W2 O8A 175.1(7) 10_557 10_557 ?
O2A W2 O2A 81.9(9) 10_557 . ?
O2A W2 O5 84.6(5) 10_557 . ?
O2A W2 O5 53.9(5) . . ?
O2A W2 O8A 86.5(7) 10_557 . ?
O2A W2 O8A 157.1(6) . . ?
O5 W2 O5 44.4(5) 10_557 . ?
O6 W2 O2 80.9(6) 10_557 10_557 ?
O6 W2 O2 101.8(6) 10_557 . ?
O6 W2 O2 80.9(6) . . ?
O6 W2 O2 101.8(6) . 10_557 ?
O6 W2 O2A 121.7(6) . 10_557 ?
O6 W2 O2A 100.6(6) 10_557 10_557 ?
O6 W2 O2A 100.6(6) . . ?
O6 W2 O2A 121.7(6) 10_557 . ?
O6 W2 O5 172.9(5) 10_557 . ?
O6 W2 O5 142.7(5) . . ?
O6 W2 O5 172.9(5) . 10_557 ?
O6 W2 O5 142.7(5) 10_557 10_557 ?
O6 W2 O6 30.2(8) 10_557 . ?
O6 W2 O8 100.3(6) 10_557 . ?
O6 W2 O8 119.6(7) 10_557 10_557 ?
O6 W2 O8 119.6(7) . . ?
O6 W2 O8 100.3(6) . 10_557 ?
O6 W2 O8A 79.8(6) . 10_557 ?
O6 W2 O8A 102.3(6) . . ?
O6 W2 O8A 102.3(6) 10_557 10_557 ?
O6 W2 O8A 79.8(6) 10_557 . ?
O8 W2 O2 94.7(7) 10_557 . ?
O8 W2 O2 94.7(7) . 10_557 ?
O8 W2 O2 157.9(6) 10_557 10_557 ?
O8 W2 O2 157.9(6) . . ?
O8 W2 O2A 137.9(6) 10_557 10_557 ?
O8 W2 O2A 87.1(7) . 10_557 ?
O8 W2 O5 56.8(6) . 10_557 ?
O8 W2 O5 84.8(5) 10_557 10_557 ?
O8 W2 O5 56.8(6) 10_557 . ?
O8 W2 O5 84.8(5) . . ?
O8 W2 O8 74.4(10) 10_557 . ?
O8 W2 O8A 21.0(4) 10_557 10_557 ?
O8 W2 O8A 88.4(6) . 10_557 ?
O8A W2 O5 72.6(5) 10_557 . ?
O8A W2 O5 105.5(5) . . ?
O8A W2 O8A 97.1(10) 10_557 . ?
O1 W3 O2 100.4(9) . . ?
O1 W3 O3 103.7(7) . . ?
O1 W3 O4 145.3(8) . . ?
O1 W3 O5 169.6(8) . . ?
O1 W3 O11 101.1(8) . 3_756 ?
O1 W3 O12 102.5(10) . 10_557 ?
O2 W3 O4 107.7(5) . . ?
O2 W3 O5 72.8(5) . . ?
O2 W3 O11 86.2(6) . 3_756 ?
O3 W3 O2 90.1(6) . . ?
O3 W3 O4 57.3(4) . . ?
O3 W3 O5 84.4(5) . . ?
O3 W3 O11 155.2(6) . 3_756 ?
O5 W3 O4 44.9(4) . . ?
O11 W3 O4 100.7(5) 3_756 . ?
O11 W3 O5 71.1(5) 3_756 . ?
O12 W3 O2 157.1(6) 10_557 . ?
O12 W3 O3 85.7(6) 10_557 . ?
O12 W3 O4 51.7(5) 10_557 . ?
O12 W3 O5 84.4(5) 10_557 . ?
O12 W3 O11 88.3(6) 10_557 3_756 ?
O1A W3A O2A 102.1(10) . . ?
O1A W3A O3A 100.1(7) . . ?
O1A W3A O4 170.5(9) . . ?
O1A W3A O5 144.4(9) . . ?
O2A W3A O4 84.7(5) . . ?
O2A W3A O5 52.4(5) . . ?
O3A W3A O2A 88.5(6) . . ?
O3A W3A O4 73.1(5) . . ?
O3A W3A O5 103.0(5) . . ?
O4 W3A O5 45.1(4) . . ?
O11A W3A O2A 86.8(6) 3_756 . ?
O11A W3A O4 84.1(4) 3_756 . ?
O11A W3A O5 57.0(4) 3_756 . ?
O12A W3A O2A 157.9(6) 10_557 . ?
O12A W3A O4 73.5(5) 10_557 . ?
O12A W3A O5 107.3(5) 10_557 . ?
W4 W4 O3 51.7(4) 10_557 10_557 ?
W4 W4 O3 115.0(4) 10_557 . ?
W4 W4 O3A 34.6(3) 10_557 10_557 ?
W4 W4 O3A 137.2(4) 10_557 . ?
W4 W4 O4 108.3(2) 10_557 . ?
W4 W4 O7 81.88(6) 10_557 . ?
W4 W4 O9 36.4(4) 10_557 . ?
W4 W4 O9 134.9(4) 10_557 10_557 ?
W4 W4 O9A 121.8(6) 10_557 10_557 ?
W4 W4 O9A 45.6(5) 10_557 . ?
O3 W4 O3 63.3(8) . 10_557 ?
O3 W4 O3A 20.6(4) 10_557 10_557 ?
O3 W4 O3A 81.8(6) . 10_557 ?
O3 W4 O4 84.5(4) 10_557 . ?
O3 W4 O4 62.0(5) . . ?
O3 W4 O7 113.6(5) . . ?
O3 W4 O9 105.1(6) . 10_557 ?
O3 W4 O9 144.1(6) . . ?
O3 W4 O9 84.8(5) 10_557 . ?
O3A W4 O4 101.7(4) 10_557 . ?
O3A W4 O4 72.7(4) . . ?
O7 W4 O3 102.0(4) . 10_557 ?
O7 W4 O3A 99.5(4) . . ?
O7 W4 O3A 86.2(4) . 10_557 ?
O7 W4 O4 169.7(3) . . ?
O7 W4 O9 100.6(5) . 10_557 ?
O7 W4 O9 87.6(4) . . ?
O7 W4 O9A 102.6(5) . . ?
O9 W4 O3 157.3(6) 10_557 10_557 ?
O9 W4 O3A 70.6(5) . 10_557 ?
O9 W4 O3A 167.0(5) 10_557 10_557 ?
O9 W4 O4 101.1(4) . . ?
O9 W4 O4 72.9(5) 10_557 . ?
O9 W4 O9 98.5(8) 10_557 . ?
O9A W4 O3A 157.8(6) . . ?
O9A W4 O3A 95.9(7) 10_557 . ?
O9A W4 O4 58.8(6) 10_557 . ?
O9A W4 O4 85.7(5) . . ?
O9A W4 O7 116.8(6) 10_557 . ?
O9A W4 O9A 76.3(10) 10_557 . ?
O4 W5 O4 42.9(5) 10_557 3_756 ?
O9 W5 O4 103.7(4) 12_755 10_557 ?
O9 W5 O4 103.7(4) . 3_756 ?
O9 W5 O4 72.5(5) . 10_557 ?
O9 W5 O4 72.5(5) 12_755 3_756 ?
O9 W5 O9 94.6(8) 12_755 . ?
O9 W5 O9A 20.4(4) 12_755 12_755 ?
O9 W5 O9A 87.7(5) . 12_755 ?
O9 W5 O12 156.2(6) 12_755 . ?
O9 W5 O12 84.5(6) . . ?
O9 W5 O12 156.2(6) . 12_755 ?
O9 W5 O12 84.5(6) 12_755 12_755 ?
O12 W5 O4 53.3(5) . 10_557 ?
O12 W5 O4 53.3(5) 12_755 3_756 ?
O12 W5 O4 84.6(5) . 3_756 ?
O12 W5 O4 84.6(5) 12_755 10_557 ?
O12 W5 O9A 136.3(6) . 12_755 ?
O12 W5 O9A 83.3(6) 12_755 12_755 ?
O12 W5 O12 87.0(8) . 12_755 ?
O12A W5 O9A 156.7(6) 12_755 . ?
O12A W5 O9A 93.9(7) . . ?
O12A W5 O12A 88.5(9) 12_755 . ?
O13 W5 O4 172.0(4) . 10_557 ?
O13 W5 O4 172.0(4) 12_755 3_756 ?
O13 W5 O4 145.0(4) 12_755 10_557 ?
O13 W5 O4 145.0(4) . 3_756 ?
O13 W5 O9 101.2(5) . . ?
O13 W5 O9 81.4(5) . 12_755 ?
O13 W5 O9 81.4(5) 12_755 . ?
O13 W5 O9 101.2(5) 12_755 12_755 ?
O13 W5 O9A 101.6(5) 12_755 . ?
O13 W5 O9A 119.1(6) . . ?
O13 W5 O9A 119.1(6) 12_755 12_755 ?
O13 W5 O9A 101.6(5) . 12_755 ?
O13 W5 O12 122.1(5) . . ?
O13 W5 O12 102.1(6) . 12_755 ?
O13 W5 O12 122.1(5) 12_755 12_755 ?
O13 W5 O12 102.1(6) 12_755 . ?
O13 W5 O12A 101.7(6) . . ?
O13 W5 O12A 82.9(6) . 12_755 ?
O13 W5 O12A 101.7(6) 12_755 12_755 ?
O13 W5 O12A 82.9(6) 12_755 . ?
O13 W5 O13 27.1(7) 12_755 . ?
O4 Si1 O4 109.3(8) 10_557 12_755 ?
O4 Si1 O4 109.3(8) 3_756 . ?
O4 Si1 O4 75.5(7) 10_557 . ?
O4 Si1 O4 65.3(7) 3_756 10_557 ?
O4 Si1 O4 75.5(7) 3_756 12_755 ?
O4 Si1 O4 65.3(7) 12_755 . ?
O5 Si1 O4 70.4(5) 10_557 10_557 ?
O5 Si1 O4 108.1(5) 12_755 . ?
O5 Si1 O4 70.4(5) 3_756 3_756 ?
O5 Si1 O4 110.5(5) 12_755 3_756 ?
O5 Si1 O4 108.1(5) 3_756 10_557 ?
O5 Si1 O4 110.5(5) 3_756 12_755 ?
O5 Si1 O4 108.1(5) 10_557 3_756 ?
O5 Si1 O4 108.1(5) . 12_755 ?
O5 Si1 O4 110.5(5) 10_557 . ?
O5 Si1 O4 175.4(5) . 3_756 ?
O5 Si1 O4 110.5(5) . 10_557 ?
O5 Si1 O4 175.4(5) 10_557 12_755 ?
O5 Si1 O4 175.4(5) 12_755 10_557 ?
O5 Si1 O4 70.4(5) . . ?
O5 Si1 O4 70.4(5) 12_755 12_755 ?
O5 Si1 O4 175.4(5) 3_756 . ?
O5 Si1 O5 110.3(9) 12_755 10_557 ?
O5 Si1 O5 110.3(9) . 3_756 ?
O5 Si1 O5 73.7(8) 3_756 10_557 ?
O5 Si1 O5 68.2(8) 3_756 12_755 ?
O5 Si1 O5 68.2(8) . 10_557 ?
O5 Si1 O5 73.7(8) . 12_755 ?
W2 O2 W3 123.6(7) . . ?
W3A O2A W2 150.7(8) . . ?
W4 O3 W3 150.5(7) 10_557 . ?
W4 O3 W3 142.0(7) . . ?
W4 O3 W4 13.22(13) . 10_557 ?
W3A O3A W4 123.2(7) . . ?
W4 O3A W4 8.16(9) . 10_557 ?
W3A O4 W4 91.0(3) . . ?
W4 O4 W3 88.3(3) . . ?
W4 O4 W5 90.5(3) . 10_557 ?
W5 O4 W3 99.9(4) 10_557 . ?
Si1 O4 W3 119.3(5) . . ?
Si1 O4 W3A 125.0(6) . . ?
Si1 O4 W4 123.9(5) . . ?
Si1 O4 W5 125.9(5) . 10_557 ?
Si1 O4 O4 57.4(4) . 12_755 ?
O4 O4 W3 136.2(2) 12_755 . ?
O4 O4 W3A 129.6(2) 12_755 . ?
O4 O4 W4 132.1(2) 12_755 . ?
O4 O4 W5 68.5(2) 12_755 10_557 ?
W1 O5 W2 90.8(4) 3_756 . ?
W1 O5 W3 91.5(4) 3_756 . ?
W1 O5 W3A 88.8(4) 3_756 . ?
W2 O5 W3A 100.4(4) . . ?
W3 O5 W2 90.3(4) . . ?
Si1 O5 W1 125.4(6) . 3_756 ?
Si1 O5 W2 123.7(6) . . ?
Si1 O5 W3 124.8(6) . . ?
Si1 O5 W3A 119.4(6) . . ?
Si1 O5 O5 55.9(4) . 10_557 ?
O5 O5 W1 133.2(3) 10_557 3_756 ?
O5 O5 W2 67.8(3) 10_557 . ?
O5 O5 W3 127.8(3) 10_557 . ?
O5 O5 W3A 134.4(3) 10_557 . ?
O6 O6 W2 74.9(4) 10_557 . ?
W4 O7 W4 16.24(11) . 10_557 ?
W1 O8 W1 12.79(15) 12_755 . ?
W1 O8 W2 142.1(11) 12_755 . ?
W2 O8 W1 149.6(10) . . ?
W1 O8A W1 9.19(10) 12_755 . ?
W1 O8A W2 122.6(8) 12_755 . ?
W2 O8A W1 123.9(7) . . ?
W4 O9 W4 8.67(10) 10_557 . ?
W4 O9 W5 124.1(7) 10_557 . ?
W5 O9 W4 125.3(6) . . ?
W4 O9A W4 12.58(16) 10_557 . ?
W4 O9A W5 145.3(10) 10_557 . ?
W4 O9A W5 152.3(9) . . ?
W1 O10 W1 16.77(11) . 12_755 ?
W1 O11 W1 8.39(9) . 12_755 ?
W1 O11 W3 124.9(8) . 3_756 ?
W3 O11 W1 125.8(7) 3_756 12_755 ?
W1 O11A W1 13.59(13) . 12_755 ?
W1 O11A W3A 150.4(7) 12_755 3_756 ?
W1 O11A W3A 142.1(8) . 3_756 ?
W3 O12 W5 153.0(8) 10_557 . ?
W5 O12A W3A 122.8(7) . 10_557 ?
O13 O13 W5 76.5(3) 12_755 . ?
N3 Cu1 N3 180.0 . 9_666 ?
N3 Cu1 N4 90.7(3) . 4_566 ?
N3 Cu1 N4 90.7(3) . 9_666 ?
N3 Cu1 N4 89.3(3) 9_666 4_566 ?
N3 Cu1 N4 89.3(3) . . ?
N3 Cu1 N4 89.3(3) . 12_655 ?
N3 Cu1 N4 89.3(3) 9_666 9_666 ?
N3 Cu1 N4 90.7(3) 9_666 . ?
N3 Cu1 N4 90.7(3) 9_666 12_655 ?
N4 Cu1 N4 180.0(3) 12_655 4_566 ?
N4 Cu1 N4 89.4(4) 4_566 9_666 ?
N4 Cu1 N4 90.6(4) . 4_566 ?
N4 Cu1 N4 89.4(4) . 12_655 ?
N4 Cu1 N4 180.0 . 9_666 ?
N4 Cu1 N4 90.6(4) 12_655 9_666 ?
O15 Cu2 Cu2 36.5(5) 3_655 10_556 ?
O15 Cu2 Cu2 36.5(5) . 10_556 ?
O15 Cu2 Cl1 21.2(6) 3_655 3_655 ?
O15 Cu2 Cl1 84.6(5) . 3_655 ?
O15 Cu2 O15 72.9(10) 3_655 . ?
O15 Cu2 N1 113.9(7) . 9_666 ?
O15 Cu2 N1 113.9(6) 3_655 9_666 ?
O15 Cu2 N5 156.0(6) . 12_655 ?
O15 Cu2 N5 156.0(6) 3_655 . ?
O15 Cu2 N5 92.8(5) . . ?
O15 Cu2 N5 92.8(6) 3_655 12_655 ?
N1 Cu2 Cu2 121.5(3) 9_666 10_556 ?
N1 Cu2 Cl1 93.1(3) 9_666 . ?
N1 Cu2 Cl1 93.1(3) 9_666 3_655 ?
N5 Cu2 Cu2 126.2(2) 12_655 10_556 ?
N5 Cu2 Cu2 126.2(2) . 10_556 ?
N5 Cu2 Cl1 177.0(3) . 3_655 ?
N5 Cu2 Cl1 88.4(3) . . ?
N5 Cu2 Cl1 177.0(3) 12_655 . ?
N5 Cu2 Cl1 88.4(3) 12_655 3_655 ?
N5 Cu2 N1 89.4(3) . 9_666 ?
N5 Cu2 N1 89.4(3) 12_655 9_666 ?
N5 Cu2 N5 93.4(4) . 12_655 ?
Cu2 Cl1 Cu2 78.3(3) 10_556 . ?
Cu2 O15 Cu2 107.1(10) 10_556 . ?
Cu2 O15 H15 114.8 10_556 . ?
Cu2 O15 H15 114.8 . . ?
N3 N1 Cu2 129.9(8) . 9_666 ?
N3 N1 C4 105.7(11) . . ?
C4 N1 Cu2 122.4(9) . 9_666 ?
C4 N2 C3 126.4(13) . . ?
C5 N2 C3 128.1(13) . . ?
C5 N2 C4 104.1(12) . . ?
N1 N3 Cu1 118.7(8) . . ?
C5 N3 Cu1 133.8(9) . . ?
C5 N3 N1 107.5(11) . . ?
N5 N4 Cu1 126.2(6) . . ?
C6 N4 Cu1 127.6(6) . . ?
C6 N4 N5 106.0(8) . . ?
N4 N5 Cu2 123.8(6) . . ?
C7 N5 Cu2 128.0(6) . . ?
C7 N5 N4 108.1(7) . . ?
C6 N6 C7 106.8(8) . . ?
C6 N6 C8 127.3(9) . . ?
C7 N6 C8 125.7(9) . . ?
C1 C1 H1 126.9 10_557 . ?
C2 C1 C1 126.6(10) . 10_557 ?
C2 C1 H1 100.6 . . ?
C1 C2 C3 123.0(17) . . ?
N2 C3 C2 108.5(12) . . ?
N2 C3 H3A 110.0 . . ?
N2 C3 H3B 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
N1 C4 N2 109.2(12) . . ?
N1 C4 H4 125.4 . . ?
N2 C4 H4 125.4 . . ?
N2 C5 H5 124.5 . . ?
N2 C5 H5 117.1(8) . 12_655 ?
N3 C5 N2 110.9(12) . . ?
N3 C5 H5 124.5(7) . 12_655 ?
N3 C5 H5 124.5 . . ?
H5 C5 H5 25.6 . 12_655 ?
N4 C6 N6 110.4(8) . . ?
N4 C6 H6 124.8 . . ?
N6 C6 H6 124.8 . . ?
N5 C7 N6 108.8(9) . . ?
N5 C7 H7 125.6 . . ?
N6 C7 H7 125.6 . . ?
N6 C8 H8A 109.6 . . ?
N6 C8 H8B 109.6 . . ?
N6 C8 C11 110.1(8) . . ?
H8A C8 H8B 108.2 . . ?
C11 C8 H8A 109.6 . . ?
C11 C8 H8B 109.6 . . ?
C10 C9 H9 119.5 13_656 . ?
C11 C9 H9 119.5 . . ?
C11 C9 C10 121.0(10) . 13_656 ?
C9 C10 H10 120.4 13_656 . ?
C11 C10 C9 119.2(9) . 13_656 ?
C11 C10 H10 120.4 . . ?
C9 C11 C8 121.3(9) . . ?
C9 C11 C10 119.8(9) . . ?
C10 C11 C8 118.8(9) . . ?
H14A O14 H14B 124.2 . . ?
H14A O14 H14B 124.2 . 12_755 ?
H14A O14 H14B 124.2 . 10_557 ?
H14A O14 H14B 124.2 . 3_756 ?
H14B O14 H14B 55.5 3_756 12_755 ?
H14B O14 H14B 86.2 . 12_755 ?
H14B O14 H14B 111.6 10_557 12_755 ?
H14B O14 H14B 55.5 . 10_557 ?
H14B O14 H14B 111.6 . 3_756 ?
H14B O14 H14B 86.2 10_557 3_756 ?
H16 O16 H16 100.6 . 10_556 ?

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
W1 W1 O11 W3 -99.6(8) 12_755 . . 3_756 ?
W1 W1 O11A W3A -134.9(10) 12_755 . . 3_756 ?
W4 W4 O3 W3 -137.2(10) 10_557 . . . ?
W4 W4 O9A W5 65.8(17) 10_557 . . . ?
O2 W2 O2 W3 104.2(9) 10_557 . . . ?
O2 W2 O6 O6 -46.9(5) 10_557 . . 10_557 ?
O2 W2 O6 O6 -133.6(5) . . . 10_557 ?
O2 W2 O8 W1 53(3) . . . . ?
O2 W2 O8 W1 -26.4(14) 10_557 . . 12_755 ?
O2 W2 O8 W1 -44.9(16) 10_557 . . . ?
O2 W2 O8 W1 72(2) . . . 12_755 ?
O2A W2 O6 O6 -50.8(6) 10_557 . . 10_557 ?
O2A W2 O6 O6 -137.8(5) . . . 10_557 ?
O3 W4 O3 W3 -137.2(10) 10_557 . . . ?
O3 W4 O3 W4 -0.003(11) 10_557 . . 10_557 ?
O3 W4 O7 W4 48.0(4) 10_557 . . 10_557 ?
O3 W4 O7 W4 113.8(5) . . . 10_557 ?
O3A W4 O7 W4 136.7(4) . . . 10_557 ?
O3A W4 O7 W4 34.5(3) 10_557 . . 10_557 ?
O3A W4 O9A W4 -108.6(15) . . . 10_557 ?
O3A W4 O9A W4 -17.9(5) 10_557 . . 10_557 ?
O3A W4 O9A W5 47.8(17) 10_557 . . . ?
O3A W4 O9A W5 -43(3) . . . . ?
O4 W4 O3 W3 -38.8(10) . . . . ?
O4 W4 O3 W4 98.3(4) . . . 10_557 ?
O4 W4 O7 W4 176(2) . . . 10_557 ?
O4 W4 O9A W4 -121.1(5) . . . 10_557 ?
O4 W4 O9A W5 -55.3(17) . . . . ?
O4 W5 O12A W3A -2.2(7) 10_557 . . 10_557 ?
O4 W5 O12A W3A -33.6(9) 3_756 . . 10_557 ?
O4 W5 O13 O13 178.4(8) 3_756 . . 12_755 ?
O4 Si1 O4 W3 128.5(4) 12_755 . . . ?
O4 Si1 O4 W3 -168.5(7) 3_756 . . . ?
O4 Si1 O4 W3 -111.8(5) 10_557 . . . ?
O4 Si1 O4 W3A -178.6(8) 3_756 . . . ?
O4 Si1 O4 W3A -121.9(5) 10_557 . . . ?
O4 Si1 O4 W3A 118.4(5) 12_755 . . . ?
O4 Si1 O4 W4 -58.9(5) 3_756 . . . ?
O4 Si1 O4 W4 -2.2(8) 10_557 . . . ?
O4 Si1 O4 W4 -121.9(5) 12_755 . . . ?
O4 Si1 O4 W5 117.7(5) 10_557 . . 10_557 ?
O4 Si1 O4 W5 -2.0(8) 12_755 . . 10_557 ?
O4 Si1 O4 W5 61.0(5) 3_756 . . 10_557 ?
O4 Si1 O4 O4 119.7(5) 10_557 . . 12_755 ?
O4 Si1 O4 O4 63.0(4) 3_756 . . 12_755 ?
O4 Si1 O5 W1 114.8(8) . . . 3_756 ?
O4 Si1 O5 W1 -179.9(6) 10_557 . . 3_756 ?
O4 Si1 O5 W1 60.6(9) 12_755 . . 3_756 ?
O4 Si1 O5 W2 -125.5(8) . . . . ?
O4 Si1 O5 W2 -60.2(8) 10_557 . . . ?
O4 Si1 O5 W2 -179.8(6) 12_755 . . . ?
O4 Si1 O5 W3 -7.4(6) . . . . ?
O4 Si1 O5 W3 57.9(8) 10_557 . . . ?
O4 Si1 O5 W3 -61.7(8) 12_755 . . . ?
O4 Si1 O5 W3A 68.4(7) 10_557 . . . ?
O4 Si1 O5 W3A -51.2(7) 12_755 . . . ?
O4 Si1 O5 W3A 3.1(5) . . . . ?
O4 Si1 O5 O5 -122.9(4) . . . 10_557 ?
O4 Si1 O5 O5 -57.6(4) 10_557 . . 10_557 ?
O4 Si1 O5 O5 -177.2(6) 12_755 . . 10_557 ?
O5 W1 O11 W1 97.3(5) 3_756 . . 12_755 ?
O5 W1 O11 W3 -2.3(7) 3_756 . . 3_756 ?
O5 W1 O11A W1 97.3(4) 3_756 . . 12_755 ?
O5 W1 O11A W3A -37.6(10) 3_756 . . 3_756 ?
O5 W2 O2 W3 31.9(10) 10_557 . . . ?
O5 W2 O2 W3 -0.6(8) . . . . ?
O5 W2 O6 O6 -179.7(8) . . . 10_557 ?
O5 W2 O8 W1 21.5(13) 10_557 . . . ?
O5 W2 O8 W1 40.0(12) 10_557 . . 12_755 ?
O5 W2 O8 W1 58.6(15) . . . . ?
O5 W2 O8 W1 77.1(13) . . . 12_755 ?
O5 Si1 O4 W3 -49.6(7) 10_557 . . . ?
O5 Si1 O4 W3 6.7(5) . . . . ?
O5 Si1 O4 W3 71.2(7) 12_755 . . . ?
O5 Si1 O4 W3A 61.1(8) 12_755 . . . ?
O5 Si1 O4 W3A -3.4(6) . . . . ?
O5 Si1 O4 W3A -59.7(8) 10_557 . . . ?
O5 Si1 O4 W4 -179.2(6) 12_755 . . . ?
O5 Si1 O4 W4 60.0(8) 10_557 . . . ?
O5 Si1 O4 W4 116.3(8) . . . . ?
O5 Si1 O4 W5 179.8(6) 10_557 . . 10_557 ?
O5 Si1 O4 W5 -123.9(8) . . . 10_557 ?
O5 Si1 O4 W5 -59.3(8) 12_755 . . 10_557 ?
O5 Si1 O4 O4 -178.2(6) 10_557 . . 12_755 ?
O5 Si1 O4 O4 -57.3(5) 12_755 . . 12_755 ?
O5 Si1 O4 O4 -121.9(5) . . . 12_755 ?
O5 Si1 O5 W1 -122.3(5) 10_557 . . 3_756 ?
O5 Si1 O5 W1 -1.8(10) 12_755 . . 3_756 ?
O5 Si1 O5 W1 -60.4(6) 3_756 . . 3_756 ?
O5 Si1 O5 W2 59.3(5) 3_756 . . . ?
O5 Si1 O5 W2 -2.6(9) 10_557 . . . ?
O5 Si1 O5 W2 117.8(5) 12_755 . . . ?
O5 Si1 O5 W3 -124.0(5) 12_755 . . . ?
O5 Si1 O5 W3 177.4(9) 3_756 . . . ?
O5 Si1 O5 W3 115.5(6) 10_557 . . . ?
O5 Si1 O5 W3A -172.1(8) 3_756 . . . ?
O5 Si1 O5 W3A -113.5(5) 12_755 . . . ?
O5 Si1 O5 W3A 126.0(4) 10_557 . . . ?
O5 Si1 O5 O5 120.5(5) 12_755 . . 10_557 ?
O5 Si1 O5 O5 61.9(5) 3_756 . . 10_557 ?
O6 W2 O2 W3 -175.4(8) 10_557 . . . ?
O6 W2 O2 W3 -153.5(10) . . . . ?
O6 W2 O8 W1 -151.4(14) . . . . ?
O6 W2 O8 W1 -132.9(13) . . . 12_755 ?
O6 W2 O8 W1 -126.5(15) 10_557 . . . ?
O6 W2 O8 W1 -108.0(14) 10_557 . . 12_755 ?
O7 W4 O3 W3 130.9(11) . . . . ?
O7 W4 O3 W4 -91.9(3) . . . 10_557 ?
O7 W4 O9A W4 65.1(6) . . . 10_557 ?
O7 W4 O9A W5 130.8(17) . . . . ?
O8 W1 O10 W1 -43.4(5) . . . 12_755 ?
O8 W1 O10 W1 -118.7(6) 12_755 . . 12_755 ?
O8 W1 O11 W1 152.1(7) 12_755 . . 12_755 ?
O8 W1 O11 W1 92.8(17) . . . 12_755 ?
O8 W1 O11 W3 -7(2) . . . 3_756 ?
O8 W1 O11 W3 52.5(10) 12_755 . . 3_756 ?
O8 W2 O2 W3 5(2) . . . . ?
O8 W2 O2 W3 -53.8(10) 10_557 . . . ?
O8 W2 O6 O6 55.5(6) . . . 10_557 ?
O8 W2 O6 O6 133.3(6) 10_557 . . 10_557 ?
O8 W2 O8 W1 134.0(11) 10_557 . . 12_755 ?
O8 W2 O8 W1 115.5(15) 10_557 . . . ?
O8A W1 O10 W1 -37.5(4) . . . 12_755 ?
O8A W1 O10 W1 -132.6(5) 12_755 . . 12_755 ?
O8A W1 O11A W1 158.8(6) 12_755 . . 12_755 ?
O8A W1 O11A W1 31.2(9) . . . 12_755 ?
O8A W1 O11A W3A -103.7(15) . . . 3_756 ?
O8A W1 O11A W3A 23.9(13) 12_755 . . 3_756 ?
O8A W2 O6 O6 137.8(5) 10_557 . . 10_557 ?
O8A W2 O6 O6 42.6(5) . . . 10_557 ?
O9 W4 O3 W3 -107.5(13) . . . . ?
O9 W4 O3 W3 21.9(13) 10_557 . . . ?
O9 W4 O3 W4 29.6(7) . . . 10_557 ?
O9 W4 O3 W4 159.0(5) 10_557 . . 10_557 ?
O9 W4 O7 W4 -36.2(4) . . . 10_557 ?
O9 W4 O7 W4 -134.3(4) 10_557 . . 10_557 ?
O9 W5 O13 O13 136.7(4) 12_755 . . 12_755 ?
O9 W5 O13 O13 43.7(4) . . . 12_755 ?
O9A W4 O7 W4 -40.9(5) . . . 10_557 ?
O9A W4 O7 W4 -121.7(6) 10_557 . . 10_557 ?
O9A W4 O9A W4 -179.995(3) 10_557 . . 10_557 ?
O9A W4 O9A W5 -114.2(17) 10_557 . . . ?
O9A W5 O12A W3A -10(2) 12_755 . . 10_557 ?
O9A W5 O12A W3A 50.4(9) . . . 10_557 ?
O9A W5 O13 O13 54.3(6) . . . 12_755 ?
O9A W5 O13 O13 133.6(5) 12_755 . . 12_755 ?
O10 W1 O11 W1 -89.6(5) . . . 12_755 ?
O10 W1 O11 W3 170.8(7) . . . 3_756 ?
O10 W1 O11A W1 -92.5(4) . . . 12_755 ?
O10 W1 O11A W3A 132.5(10) . . . 3_756 ?
O11 W1 O10 W1 137.6(4) . . . 12_755 ?
O11 W1 O10 W1 33.2(3) 12_755 . . 12_755 ?
O11 W1 O11 W1 0.001(9) 12_755 . . 12_755 ?
O11 W1 O11 W3 -99.6(8) 12_755 . . 3_756 ?
O11A W1 O10 W1 46.4(4) 12_755 . . 12_755 ?
O11A W1 O10 W1 114.7(5) . . . 12_755 ?
O11A W1 O11A W1 0.003(6) 12_755 . . 12_755 ?
O11A W1 O11A W3A -134.9(10) 12_755 . . 3_756 ?
O12 W5 O13 O13 -140.9(4) 12_755 . . 12_755 ?
O12 W5 O13 O13 -46.8(5) . . . 12_755 ?
O12A W5 O12A W3A -106.4(8) 12_755 . . 10_557 ?
O12A W5 O13 O13 -46.9(5) . . . 12_755 ?
O12A W5 O13 O13 -133.9(5) 12_755 . . 12_755 ?
O13 W5 O12A W3A 151.6(9) 12_755 . . 10_557 ?
O13 W5 O12A W3A 171.2(8) . . . 10_557 ?
Cu1 N3 C5 N2 164.4(7) . . . . ?
Cu1 N4 N5 Cu2 9.3(10) . . . . ?
Cu1 N4 N5 C7 -175.0(6) . . . . ?
Cu1 N4 C6 N6 174.8(6) . . . . ?
Cu2 N1 N3 Cu1 0.000(4) 9_666 . . . ?
Cu2 N1 N3 C5 180.000(4) 9_666 . . . ?
Cu2 N1 C4 N2 -176.4(8) 9_666 . . . ?
Cu2 N5 C7 N6 175.5(6) . . . . ?
O15 Cu2 O15 Cu2 -2.1(13) 3_655 . . 10_556 ?
N1 Cu2 O15 Cu2 -111.2(8) 9_666 . . 10_556 ?
N1 N3 C5 N2 -15.6(7) . . . . ?
N3 N1 C4 N2 -10.9(13) . . . . ?
N4 N5 C7 N6 0.0(11) . . . . ?
N5 Cu2 O15 Cu2 158.3(8) . . . 10_556 ?
N5 Cu2 O15 Cu2 53(2) 12_655 . . 10_556 ?
N5 N4 C6 N6 -0.2(10) . . . . ?
N6 C8 C11 C9 41.8(15) . . . . ?
N6 C8 C11 C10 -137.4(10) . . . . ?
C1 C1 C2 C3 167.8(9) 10_557 . . . ?
C1 C2 C3 N2 -88.8(19) . . . . ?
C3 N2 C4 N1 -165.5(14) . . . . ?
C3 N2 C5 N3 175.5(14) . . . . ?
C4 N1 N3 Cu1 -164.0(7) . . . . ?
C4 N1 N3 C5 16.0(7) . . . . ?
C4 N2 C3 C2 6(2) . . . . ?
C4 N2 C5 N3 8.5(12) . . . . ?
C5 N2 C3 C2 -158.2(14) . . . . ?
C5 N2 C4 N1 1.9(15) . . . . ?
C6 N4 N5 Cu2 -175.6(6) . . . . ?
C6 N4 N5 C7 0.1(10) . . . . ?
C6 N6 C7 N5 -0.1(11) . . . . ?
C6 N6 C8 C11 58.5(14) . . . . ?
C7 N6 C6 N4 0.2(11) . . . . ?
C7 N6 C8 C11 -115.0(11) . . . . ?
C8 N6 C6 N4 -174.3(8) . . . . ?
C8 N6 C7 N5 174.5(8) . . . . ?
C9 C10 C11 C8 179.2(11) 13_656 . . . ?
C9 C10 C11 C9 -0.1(19) 13_656 . . . ?
C10 C9 C11 C8 -179.2(11) 13_656 . . . ?
C10 C9 C11 C10 0(2) 13_656 . . . ?

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1985448'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-09-06 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O40 P W12, C30 H31 Cu N15, 3(H2 O)'
_chemical_formula_sum            'C30 H37 Cu N15 O43 P W12'
_chemical_formula_weight         3596.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6599(10)
_cell_length_b                   14.1240(12)
_cell_length_c                   20.5224(18)
_cell_angle_alpha                98.765(2)
_cell_angle_beta                 95.235(2)
_cell_angle_gamma                110.197(2)
_cell_volume                     3096.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2369
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.658
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1215 before and 0.0395 after correction.
The Ratio of minimum to maximum transmission is 0.6572.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.857
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17771
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.016
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7124
_reflns_number_total             10862
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.089
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.366
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         10862
_refine_ls_number_restraints     369
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0930
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O20) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(O33) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(O36) \\sim Ueq, Uanis(O35) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(O43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C028, C29, N1, N2, N3,
 N4, N5, N6, N7, N8, N9, N10, N11, N12, N13, N14, N15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Riding coordinates:
 O41(H41A,H41B), O42(H42A,H42B), O43(H43A,H43B)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C10(H10A,H10B), C15(H15A,H15B), C20(H20A,H20B), C26(H26A,H26B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1A), C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C028(H028), C29(H29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.36805(7) 0.46208(5) 0.39063(3) 0.02015(18) Uani 1 1 d . . . . .
W2 W 0.50919(7) 0.26310(5) 0.37980(3) 0.02063(18) Uani 1 1 d . . . . .
W3 W -0.03336(7) 0.18857(5) 0.27128(4) 0.02132(18) Uani 1 1 d . . . . .
W4 W 0.18020(7) 0.19454(5) 0.39964(3) 0.02129(18) Uani 1 1 d . . . . .
W5 W 0.42829(7) 0.07523(5) 0.23993(4) 0.02075(18) Uani 1 1 d . . . . .
W6 W 0.09834(7) 0.00522(5) 0.26030(3) 0.02025(18) Uani 1 1 d . . . . .
W7 W 0.60338(7) 0.32347(5) 0.23368(4) 0.02156(18) Uani 1 1 d . . . . .
W8 W 0.45894(7) 0.52018(5) 0.24351(3) 0.01991(18) Uani 1 1 d . . . . .
W9 W 0.37309(8) 0.31390(5) 0.09339(3) 0.02382(19) Uani 1 1 d . . . . .
W10 W 0.19819(8) 0.06669(5) 0.10113(3) 0.02230(19) Uani 1 1 d . . . . .
W11 W 0.06840(7) 0.25057(5) 0.11152(3) 0.02307(19) Uani 1 1 d . . . . .
W12 W 0.15355(7) 0.45502(5) 0.26269(3) 0.02030(18) Uani 1 1 d . . . . .
P00E P 0.2835(4) 0.2597(3) 0.2492(2) 0.0137(9) Uani 1 1 d . . . . .
O1 O 0.0256(11) -0.1226(8) 0.2543(5) 0.026(3) Uani 1 1 d . . . . .
O2 O 0.1225(10) 0.0542(8) 0.3554(5) 0.022(3) Uani 1 1 d . . . . .
O3 O 0.4714(12) -0.0294(9) 0.2273(6) 0.032(3) Uani 1 1 d . . . . .
O4 O 0.1098(10) 0.0198(7) 0.1711(5) 0.018(3) Uani 1 1 d . . . . .
O5 O -0.0380(11) 0.0503(8) 0.2557(5) 0.023(3) Uani 1 1 d . U . . .
O6 O 0.1587(12) -0.0401(8) 0.0418(5) 0.033(3) Uani 1 1 d . . . . .
O7 O 0.0747(11) 0.1189(8) 0.0748(5) 0.025(3) Uani 1 1 d . . . . .
O8 O -0.0134(10) 0.1910(7) 0.1809(5) 0.021(3) Uani 1 1 d . . . . .
O9 O -0.1863(13) 0.1691(9) 0.2715(7) 0.043(4) Uani 1 1 d . . . . .
O10 O 0.0446(11) 0.3342(7) 0.2864(5) 0.021(3) Uani 1 1 d . . . . .
O11 O -0.0501(12) 0.2546(9) 0.0584(6) 0.034(3) Uani 1 1 d . . . . .
O12 O 0.1167(10) 0.3781(8) 0.1761(5) 0.021(3) Uani 1 1 d . . . . .
O13 O 0.0697(13) 0.5309(8) 0.2590(6) 0.036(4) Uani 1 1 d . . . . .
O14 O 0.2372(11) 0.5007(7) 0.3533(5) 0.022(3) Uani 1 1 d . U . . .
O15 O 0.2470(10) 0.3394(8) 0.4068(5) 0.020(3) Uani 1 1 d . . . . .
O16 O 0.1599(11) 0.1835(8) 0.4797(5) 0.027(3) Uani 1 1 d . . . . .
O17 O 0.0218(11) 0.1954(8) 0.3635(5) 0.020(3) Uani 1 1 d . . . . .
O18 O 0.4109(12) 0.5394(8) 0.4656(5) 0.028(3) Uani 1 1 d . . . . .
O19 O 0.4742(11) 0.3862(8) 0.3918(6) 0.027(3) Uani 1 1 d . . . . .
O20 O 0.4699(10) 0.5479(7) 0.3391(5) 0.019(3) Uani 1 1 d . U . . .
O21 O 0.5998(11) 0.2743(9) 0.4518(6) 0.032(3) Uani 1 1 d . . . . .
O22 O 0.6322(10) 0.3233(8) 0.3275(5) 0.021(3) Uani 1 1 d . . . . .
O23 O 0.7480(12) 0.3697(9) 0.2179(5) 0.030(3) Uani 1 1 d . . . . .
O24 O 0.4960(10) 0.1315(8) 0.3323(5) 0.023(3) Uani 1 1 d . . . . .
O25 O 0.5575(11) 0.6373(8) 0.2350(5) 0.026(3) Uani 1 1 d . . . . .
O26 O 0.5664(11) 0.4472(8) 0.2550(5) 0.021(3) Uani 1 1 d . . . . .
O27 O 0.3052(10) 0.5417(7) 0.2402(5) 0.017(3) Uani 1 1 d . . . . .
O28 O 0.4061(11) 0.4401(8) 0.1570(5) 0.023(3) Uani 1 1 d . . . . .
O29 O 0.5040(11) 0.3006(8) 0.1490(5) 0.028(3) Uani 1 1 d . . . . .
O30 O 0.2071(11) 0.3103(8) 0.0698(5) 0.025(3) Uani 1 1 d . . . . .
O31 O 0.3084(12) 0.1691(8) 0.0617(5) 0.029(3) Uani 1 1 d . . . . .
O32 O 0.4379(13) 0.3553(9) 0.0299(6) 0.037(4) Uani 1 1 d . . . . .
O33 O 0.5666(10) 0.1783(7) 0.2193(5) 0.012(2) Uani 1 1 d . U . . .
O34 O 0.2678(11) 0.0215(8) 0.2672(5) 0.025(3) Uani 1 1 d . . . . .
O35 O 0.2474(11) 0.2349(8) 0.1739(5) 0.023(3) Uani 1 1 d . U . . .
O36 O 0.1798(10) 0.1930(8) 0.2818(5) 0.020(3) Uani 1 1 d . U . . .
O37 O 0.3068(10) 0.3720(7) 0.2748(5) 0.015(3) Uani 1 1 d . . . . .
O38 O 0.4030(10) 0.2393(7) 0.2679(5) 0.014(2) Uani 1 1 d . . . . .
O39 O 0.3454(11) 0.2001(8) 0.3991(6) 0.028(3) Uani 1 1 d . . . . .
O40 O 0.3376(11) 0.0659(8) 0.1555(5) 0.026(3) Uani 1 1 d . . . . .
Cu1 Cu -0.2253(2) -0.23383(16) 0.24343(10) 0.0243(5) Uani 1 1 d . . . . .
N1 N -0.2741(17) 0.2540(11) 0.8417(8) 0.043(4) Uani 1 1 d . . . . .
H1A H -0.283471 0.262751 0.882980 0.052 Uiso 1 1 calc R U . . .
N2 N -0.1697(17) 0.2449(12) 0.8170(8) 0.041(4) Uani 1 1 d . . . . .
N3 N -0.3059(15) 0.2376(10) 0.7334(7) 0.029(3) Uani 1 1 d . . . . .
N4 N -0.2071(15) -0.0160(11) 0.4079(7) 0.034(4) Uani 1 1 d . . . . .
N5 N -0.3345(18) -0.0925(14) 0.3144(8) 0.053(5) Uani 1 1 d . . . . .
N6 N -0.2446(16) -0.1329(11) 0.3178(7) 0.035(4) Uani 1 1 d . . . . .
N7 N -0.1719(14) -0.3013(10) 0.3136(6) 0.021(3) Uani 1 1 d . . . . .
N8 N -0.0639(16) -0.3230(12) 0.3120(7) 0.039(4) Uani 1 1 d . . . . .
N9 N -0.1651(13) -0.3904(10) 0.3889(7) 0.021(3) Uani 1 1 d . . . . .
N10 N -0.2315(14) -0.3472(10) 0.1707(7) 0.025(3) Uani 1 1 d . . . . .
N11 N -0.3131(16) -0.3653(11) 0.1143(8) 0.041(4) Uani 1 1 d . . . . .
N12 N -0.2302(17) -0.4837(11) 0.1063(8) 0.040(4) Uani 1 1 d . . . . .
N13 N -0.2420(15) -0.1485(10) 0.1767(6) 0.026(3) Uani 1 1 d . . . . .
N14 N -0.1705(15) -0.1421(10) 0.1264(6) 0.027(3) Uani 1 1 d . . . . .
N15 N -0.2661(14) -0.0310(10) 0.1256(7) 0.024(3) Uani 1 1 d . . . . .
C1 C -0.1935(19) 0.2394(12) 0.7522(9) 0.030(4) Uani 1 1 d . . . . .
H1 H -0.137601 0.237148 0.723001 0.036 Uiso 1 1 calc R U . . .
C2 C -0.353(2) 0.2470(13) 0.7922(9) 0.034(4) Uani 1 1 d . . . . .
H2 H -0.431515 0.248192 0.795396 0.041 Uiso 1 1 calc R U . . .
C3 C -0.3695(19) 0.2337(15) 0.6675(9) 0.036(4) Uani 1 1 d . . . . .
H3A H -0.359429 0.302894 0.661778 0.044 Uiso 1 1 calc R U . . .
H3B H -0.457171 0.194630 0.664076 0.044 Uiso 1 1 calc R U . . .
C4 C -0.3180(17) 0.1849(13) 0.6145(9) 0.028(4) Uani 1 1 d . . . . .
C5 C -0.248(2) 0.2449(15) 0.5734(10) 0.044(5) Uani 1 1 d . . . . .
H5 H -0.239599 0.313505 0.577464 0.053 Uiso 1 1 calc R U . . .
C6 C -0.3442(19) 0.0798(13) 0.5989(9) 0.034(5) Uani 1 1 d . . . . .
H6 H -0.399957 0.036474 0.620959 0.041 Uiso 1 1 calc R U . . .
C7 C -0.289(2) 0.0376(15) 0.5510(9) 0.038(5) Uani 1 1 d . . . . .
H7 H -0.304782 -0.032728 0.543277 0.045 Uiso 1 1 calc R U . . .
C8 C -0.189(2) 0.2027(16) 0.5257(10) 0.054(6) Uani 1 1 d . . . . .
H8 H -0.135488 0.244345 0.501690 0.065 Uiso 1 1 calc R U . . .
C9 C -0.212(2) 0.0979(14) 0.5156(9) 0.036(5) Uani 1 1 d . . . . .
C10 C -0.136(2) 0.0558(17) 0.4718(10) 0.059(6) Uani 1 1 d . . . . .
H10A H -0.070654 0.113218 0.461009 0.071 Uiso 1 1 calc R U . . .
H10B H -0.096022 0.019829 0.497214 0.071 Uiso 1 1 calc R U . . .
C11 C -0.306(2) -0.0197(16) 0.3691(11) 0.053(6) Uani 1 1 d . . . . .
H11 H -0.350229 0.022982 0.378844 0.064 Uiso 1 1 calc R U . . .
C12 C -0.169(2) -0.0866(14) 0.3735(9) 0.036(5) Uani 1 1 d . . . . .
H12 H -0.099488 -0.100054 0.387554 0.044 Uiso 1 1 calc R U . . .
C13 C -0.2314(17) -0.3419(12) 0.3595(8) 0.023(4) Uani 1 1 d . . . . .
H13 H -0.305810 -0.338198 0.370095 0.027 Uiso 1 1 calc R U . . .
C14 C -0.0684(18) -0.3777(14) 0.3579(8) 0.030(4) Uani 1 1 d . . . . .
H14 H -0.008792 -0.405376 0.367967 0.036 Uiso 1 1 calc R U . . .
C15 C -0.2044(16) -0.4486(12) 0.4433(8) 0.020(4) Uani 1 1 d . . . . .
H15A H -0.275593 -0.510856 0.425079 0.023 Uiso 1 1 calc R U . . .
H15B H -0.228585 -0.406876 0.477336 0.023 Uiso 1 1 calc R U . . .
C16 C -0.0986(17) -0.4772(12) 0.4750(8) 0.023(4) Uani 1 1 d . . . . .
C17 C -0.0231(19) -0.4158(12) 0.5319(9) 0.035(5) Uani 1 1 d . . . . .
H17 H -0.036018 -0.357750 0.552415 0.042 Uiso 1 1 calc R U . . .
C18 C 0.0696(18) -0.4406(13) 0.5575(9) 0.030(4) Uani 1 1 d . . . . .
H18 H 0.116615 -0.402313 0.598233 0.036 Uiso 1 1 calc R U . . .
C19 C -0.185(2) -0.4172(13) 0.1651(9) 0.035(4) Uani 1 1 d . . . . .
H19 H -0.126571 -0.421613 0.197546 0.041 Uiso 1 1 calc R U . . .
C20 C -0.198(2) -0.5724(15) 0.0791(12) 0.067(7) Uani 1 1 d . . . . .
H20A H -0.270022 -0.625763 0.051228 0.080 Uiso 1 1 calc R U . . .
H20B H -0.170910 -0.600526 0.115097 0.080 Uiso 1 1 calc R U . . .
C21 C -0.095(2) -0.5352(14) 0.0381(10) 0.041(5) Uani 1 1 d . U . . .
C22 C 0.025(2) -0.4934(15) 0.0650(10) 0.042(5) Uani 1 1 d . . . . .
H22 H 0.045780 -0.489497 0.110413 0.051 Uiso 1 1 calc R U . . .
C23 C -0.119(2) -0.5438(16) -0.0295(10) 0.047(6) Uani 1 1 d . . . . .
H23 H -0.200329 -0.575140 -0.051562 0.057 Uiso 1 1 calc R U . . .
C24 C -0.1855(17) -0.0679(12) 0.0971(9) 0.027(4) Uani 1 1 d . . . . .
H24 H -0.146030 -0.044781 0.062010 0.032 Uiso 1 1 calc R U . . .
C25 C -0.2963(19) -0.0805(13) 0.1765(8) 0.029(4) Uani 1 1 d . . . . .
H25 H -0.347056 -0.068573 0.206617 0.035 Uiso 1 1 calc R U . . .
C26 C -0.3009(17) 0.0542(13) 0.1075(9) 0.030(4) Uani 1 1 d . . . . .
H26A H -0.322920 0.087818 0.146539 0.036 Uiso 1 1 calc R U . . .
H26B H -0.228682 0.104264 0.095955 0.036 Uiso 1 1 calc R U . . .
C27 C -0.4029(17) 0.0252(12) 0.0523(8) 0.022(4) Uani 1 1 d . U . . .
C28 C -0.3958(17) 0.0830(14) 0.0030(9) 0.035(5) Uani 1 1 d . . . . .
H28 H -0.323038 0.138125 0.003733 0.043 Uiso 1 1 calc R U . . .
C028 C -0.310(2) -0.4473(14) 0.0774(10) 0.042(5) Uani 1 1 d . . . . .
H028 H -0.357876 -0.477482 0.035641 0.051 Uiso 1 1 calc R U . . .
C29 C -0.5081(18) -0.0616(13) 0.0461(9) 0.032(4) Uani 1 1 d . . . . .
H29 H -0.512934 -0.105673 0.075946 0.038 Uiso 1 1 calc R U . . .
O41 O 0.0061(14) 0.2485(11) 0.9074(6) 0.054(4) Uani 1 1 d . . . . .
H41A H -0.021680 0.201560 0.872421 0.082 Uiso 1 1 d R U . . .
H41B H 0.050480 0.227260 0.932141 0.082 Uiso 1 1 d R U . . .
O42 O 0.413(2) 0.2381(17) 0.5601(10) 0.147(9) Uani 1 1 d . . . . .
H42A H 0.362358 0.226119 0.524781 0.220 Uiso 1 1 d R U . . .
H42B H 0.484028 0.262229 0.548381 0.220 Uiso 1 1 d R U . . .
O43 O -0.472(3) 0.308(2) 0.9044(14) 0.201(13) Uani 1 1 d . U . . .
H43A H -0.525365 0.339324 0.897444 0.302 Uiso 1 1 d R U . . .
H43B H -0.440345 0.336634 0.944674 0.302 Uiso 1 1 d 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
W1 O14 1.923(10) . ?
W1 O15 1.917(11) . ?
W1 O18 1.667(11) . ?
W1 O19 1.897(11) . ?
W1 O20 1.903(10) . ?
W1 O37 2.433(10) . ?
W2 O19 1.905(10) . ?
W2 O21 1.688(12) . ?
W2 O22 1.910(11) . ?
W2 O24 1.911(10) . ?
W2 O38 2.425(10) . ?
W2 O39 1.915(12) . ?
W3 O5 1.912(10) . ?
W3 O8 1.894(11) . ?
W3 O9 1.709(14) . ?
W3 O10 1.902(10) . ?
W3 O17 1.920(10) . ?
W3 O36 2.453(11) . ?
W4 O2 1.904(11) . ?
W4 O15 1.898(10) . ?
W4 O16 1.703(10) . ?
W4 O17 1.931(11) . ?
W4 O36 2.415(10) . ?
W4 O39 1.902(12) . ?
W5 O3 1.709(10) . ?
W5 O24 1.918(11) . ?
W5 O33 1.895(10) . ?
W5 O34 1.932(11) . ?
W5 O38 2.426(9) . ?
W5 O40 1.908(10) . ?
W6 O1 1.688(10) . ?
W6 O2 1.929(11) . ?
W6 O4 1.885(10) . ?
W6 O5 1.905(10) . ?
W6 O34 1.898(11) . ?
W6 O36 2.441(10) . ?
W7 O22 1.925(10) . ?
W7 O23 1.667(12) . ?
W7 O26 1.937(10) . ?
W7 O29 1.915(11) . ?
W7 O33 1.914(9) . ?
W7 O38 2.450(10) . ?
W8 O20 1.925(10) . ?
W8 O25 1.703(11) . ?
W8 O26 1.897(11) . ?
W8 O27 1.916(10) . ?
W8 O28 1.876(10) . ?
W8 O37 2.449(10) . ?
W9 O28 1.937(10) . ?
W9 O29 1.901(12) . ?
W9 O30 1.932(12) . ?
W9 O31 1.901(11) . ?
W9 O32 1.648(11) . ?
W9 O35 2.449(11) . ?
W10 O4 1.911(10) . ?
W10 O6 1.682(11) . ?
W10 O7 1.903(11) . ?
W10 O31 1.914(11) . ?
W10 O35 2.455(10) . ?
W10 O40 1.890(11) . ?
W11 O7 1.926(10) . ?
W11 O8 1.924(11) . ?
W11 O11 1.703(11) . ?
W11 O12 1.937(11) . ?
W11 O30 1.896(11) . ?
W11 O35 2.442(11) . ?
W12 O10 1.905(10) . ?
W12 O12 1.864(11) . ?
W12 O13 1.687(11) . ?
W12 O14 1.923(10) . ?
W12 O27 1.915(10) . ?
W12 O37 2.467(10) . ?
P00E O35 1.517(11) . ?
P00E O36 1.533(11) . ?
P00E O37 1.512(10) . ?
P00E O38 1.544(11) . ?
Cu1 N6 2.008(15) . ?
Cu1 N7 2.009(13) . ?
Cu1 N10 1.992(14) . ?
Cu1 N13 1.996(12) . ?
N1 H1A 0.8600 . ?
N1 N2 1.40(2) . ?
N1 C2 1.27(2) . ?
N2 C1 1.32(2) . ?
N3 C1 1.32(2) . ?
N3 C2 1.38(2) . ?
N3 C3 1.47(2) . ?
N4 C10 1.50(2) . ?
N4 C11 1.32(2) . ?
N4 C12 1.35(2) . ?
N5 N6 1.36(2) . ?
N5 C11 1.33(2) . ?
N6 C12 1.30(2) . ?
N7 N8 1.396(19) . ?
N7 C13 1.31(2) . ?
N8 C14 1.301(19) . ?
N9 C13 1.355(19) . ?
N9 C14 1.32(2) . ?
N9 C15 1.499(18) . ?
N10 N11 1.360(19) . ?
N10 C19 1.280(19) . ?
N11 C028 1.30(2) . ?
N12 C19 1.35(2) . ?
N12 C20 1.47(2) . ?
N12 C028 1.34(2) . ?
N13 N14 1.379(18) . ?
N13 C25 1.320(19) . ?
N14 C24 1.337(18) . ?
N15 C24 1.36(2) . ?
N15 C25 1.350(19) . ?
N15 C26 1.481(18) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.48(2) . ?
C4 C5 1.40(2) . ?
C4 C6 1.39(2) . ?
C5 H5 0.9300 . ?
C5 C8 1.42(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.39(2) . ?
C7 H7 0.9300 . ?
C7 C9 1.36(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.39(2) . ?
C9 C10 1.52(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.54(2) . ?
C16 C17 1.37(2) . ?
C16 C18 1.41(2) 2_546 ?
C17 H17 0.9300 . ?
C17 C18 1.33(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.52(3) . ?
C21 C22 1.35(3) . ?
C21 C23 1.37(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.37(3) 2_545 ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.46(2) . ?
C27 C28 1.38(2) . ?
C27 C29 1.38(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.35(2) 2_455 ?
C028 H028 0.9300 . ?
C29 H29 0.9300 . ?
O41 H41A 0.8500 . ?
O41 H41B 0.8500 . ?
O42 H42A 0.8498 . ?
O42 H42B 0.8501 . ?
O43 H43A 0.8948 . ?
O43 H43B 0.8497 . ?

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
O14 W1 O37 73.3(4) . . ?
O15 W1 O14 89.6(4) . . ?
O15 W1 O37 83.5(4) . . ?
O18 W1 O14 101.1(5) . . ?
O18 W1 O15 103.1(5) . . ?
O18 W1 O19 103.2(5) . . ?
O18 W1 O20 100.8(5) . . ?
O18 W1 O37 171.5(4) . . ?
O19 W1 O14 155.7(4) . . ?
O19 W1 O15 84.3(5) . . ?
O19 W1 O20 89.9(5) . . ?
O19 W1 O37 82.7(4) . . ?
O20 W1 O14 86.3(5) . . ?
O20 W1 O15 156.2(4) . . ?
O20 W1 O37 72.9(4) . . ?
O19 W2 O22 88.9(5) . . ?
O19 W2 O24 154.4(5) . . ?
O19 W2 O38 82.4(4) . . ?
O19 W2 O39 84.7(5) . . ?
O21 W2 O19 103.8(5) . . ?
O21 W2 O22 100.3(5) . . ?
O21 W2 O24 101.7(5) . . ?
O21 W2 O38 171.0(5) . . ?
O21 W2 O39 103.1(5) . . ?
O22 W2 O24 87.7(4) . . ?
O22 W2 O38 73.0(4) . . ?
O22 W2 O39 156.5(5) . . ?
O24 W2 O38 72.4(4) . . ?
O24 W2 O39 88.4(5) . . ?
O39 W2 O38 83.8(4) . . ?
O5 W3 O17 86.8(4) . . ?
O5 W3 O36 71.4(4) . . ?
O8 W3 O5 88.1(4) . . ?
O8 W3 O10 85.9(4) . . ?
O8 W3 O17 154.7(5) . . ?
O8 W3 O36 82.9(4) . . ?
O9 W3 O5 101.3(5) . . ?
O9 W3 O8 103.7(6) . . ?
O9 W3 O10 103.7(5) . . ?
O9 W3 O17 101.6(6) . . ?
O9 W3 O36 170.3(5) . . ?
O10 W3 O5 155.0(5) . . ?
O10 W3 O17 88.3(4) . . ?
O10 W3 O36 83.7(4) . . ?
O17 W3 O36 72.0(4) . . ?
O2 W4 O17 86.7(4) . . ?
O2 W4 O36 72.9(4) . . ?
O15 W4 O2 156.1(4) . . ?
O15 W4 O17 88.6(4) . . ?
O15 W4 O36 83.3(4) . . ?
O15 W4 O39 85.9(5) . . ?
O16 W4 O2 101.8(5) . . ?
O16 W4 O15 102.1(5) . . ?
O16 W4 O17 101.2(5) . . ?
O16 W4 O36 172.0(5) . . ?
O16 W4 O39 102.2(5) . . ?
O17 W4 O36 72.8(4) . . ?
O39 W4 O2 89.1(5) . . ?
O39 W4 O17 156.6(4) . . ?
O39 W4 O36 84.0(4) . . ?
O3 W5 O24 100.8(5) . . ?
O3 W5 O33 101.4(5) . . ?
O3 W5 O34 103.3(5) . . ?
O3 W5 O38 170.2(5) . . ?
O3 W5 O40 103.2(5) . . ?
O24 W5 O34 87.9(5) . . ?
O24 W5 O38 72.3(4) . . ?
O33 W5 O24 87.3(4) . . ?
O33 W5 O34 155.3(4) . . ?
O33 W5 O38 71.8(4) . . ?
O33 W5 O40 89.5(5) . . ?
O34 W5 O38 83.7(4) . . ?
O40 W5 O24 155.9(4) . . ?
O40 W5 O34 85.1(5) . . ?
O40 W5 O38 84.1(4) . . ?
O1 W6 O2 101.4(5) . . ?
O1 W6 O4 103.8(5) . . ?
O1 W6 O5 101.3(5) . . ?
O1 W6 O34 103.2(5) . . ?
O1 W6 O36 170.4(5) . . ?
O2 W6 O36 71.9(4) . . ?
O4 W6 O2 154.8(4) . . ?
O4 W6 O5 88.5(4) . . ?
O4 W6 O34 85.4(5) . . ?
O4 W6 O36 83.1(4) . . ?
O5 W6 O2 86.4(5) . . ?
O5 W6 O36 71.8(4) . . ?
O34 W6 O2 89.1(5) . . ?
O34 W6 O5 155.4(5) . . ?
O34 W6 O36 83.8(4) . . ?
O22 W7 O26 89.4(4) . . ?
O22 W7 O38 72.2(4) . . ?
O23 W7 O22 101.0(5) . . ?
O23 W7 O26 102.3(5) . . ?
O23 W7 O29 103.8(5) . . ?
O23 W7 O33 102.9(5) . . ?
O23 W7 O38 170.8(4) . . ?
O26 W7 O38 84.1(4) . . ?
O29 W7 O22 155.2(5) . . ?
O29 W7 O26 85.5(4) . . ?
O29 W7 O38 83.1(4) . . ?
O33 W7 O22 86.7(4) . . ?
O33 W7 O26 154.8(4) . . ?
O33 W7 O29 87.7(4) . . ?
O33 W7 O38 70.9(4) . . ?
O20 W8 O37 72.2(4) . . ?
O25 W8 O20 98.1(5) . . ?
O25 W8 O26 102.6(5) . . ?
O25 W8 O27 101.3(5) . . ?
O25 W8 O28 105.9(5) . . ?
O25 W8 O37 168.3(4) . . ?
O26 W8 O20 87.5(4) . . ?
O26 W8 O27 156.0(4) . . ?
O26 W8 O37 83.8(4) . . ?
O27 W8 O20 86.5(5) . . ?
O27 W8 O37 72.2(4) . . ?
O28 W8 O20 156.0(4) . . ?
O28 W8 O26 86.4(5) . . ?
O28 W8 O27 89.7(5) . . ?
O28 W8 O37 84.1(4) . . ?
O28 W9 O35 83.4(4) . . ?
O29 W9 O28 84.8(5) . . ?
O29 W9 O30 155.1(4) . . ?
O29 W9 O31 89.6(5) . . ?
O29 W9 O35 83.6(4) . . ?
O30 W9 O28 88.2(5) . . ?
O30 W9 O35 71.8(4) . . ?
O31 W9 O28 155.6(4) . . ?
O31 W9 O30 86.9(5) . . ?
O31 W9 O35 72.3(4) . . ?
O32 W9 O28 103.0(5) . . ?
O32 W9 O29 103.6(6) . . ?
O32 W9 O30 101.2(5) . . ?
O32 W9 O31 101.5(5) . . ?
O32 W9 O35 170.6(5) . . ?
O4 W10 O31 153.7(4) . . ?
O4 W10 O35 82.0(4) . . ?
O6 W10 O4 103.8(5) . . ?
O6 W10 O7 100.7(5) . . ?
O6 W10 O31 102.5(5) . . ?
O6 W10 O35 171.2(4) . . ?
O6 W10 O40 103.9(5) . . ?
O7 W10 O4 88.8(4) . . ?
O7 W10 O31 86.6(5) . . ?
O7 W10 O35 72.5(4) . . ?
O31 W10 O35 72.0(4) . . ?
O40 W10 O4 85.1(5) . . ?
O40 W10 O7 155.4(5) . . ?
O40 W10 O31 88.4(5) . . ?
O40 W10 O35 83.1(4) . . ?
O7 W11 O12 154.9(4) . . ?
O7 W11 O35 72.5(4) . . ?
O8 W11 O7 89.1(4) . . ?
O8 W11 O12 83.6(4) . . ?
O8 W11 O35 82.6(4) . . ?
O11 W11 O7 101.7(5) . . ?
O11 W11 O8 102.9(5) . . ?
O11 W11 O12 103.4(5) . . ?
O11 W11 O30 102.2(5) . . ?
O11 W11 O35 172.1(5) . . ?
O12 W11 O35 82.8(4) . . ?
O30 W11 O7 87.1(5) . . ?
O30 W11 O8 154.9(5) . . ?
O30 W11 O12 89.4(5) . . ?
O30 W11 O35 72.5(4) . . ?
O10 W12 O14 89.5(4) . . ?
O10 W12 O27 155.7(4) . . ?
O10 W12 O37 84.0(4) . . ?
O12 W12 O10 86.2(4) . . ?
O12 W12 O14 155.1(4) . . ?
O12 W12 O27 88.4(5) . . ?
O12 W12 O37 82.7(4) . . ?
O13 W12 O10 104.3(5) . . ?
O13 W12 O12 102.9(5) . . ?
O13 W12 O14 101.9(5) . . ?
O13 W12 O27 100.0(5) . . ?
O13 W12 O37 170.2(5) . . ?
O14 W12 O37 72.5(4) . . ?
O27 W12 O14 85.5(5) . . ?
O27 W12 O37 71.8(4) . . ?
O35 P00E O36 110.4(6) . . ?
O35 P00E O38 109.6(6) . . ?
O36 P00E O38 109.3(6) . . ?
O37 P00E O35 109.3(6) . . ?
O37 P00E O36 109.3(6) . . ?
O37 P00E O38 108.9(6) . . ?
W4 O2 W6 125.8(5) . . ?
W6 O4 W10 153.4(7) . . ?
W6 O5 W3 127.8(6) . . ?
W10 O7 W11 126.4(6) . . ?
W3 O8 W11 153.1(6) . . ?
W3 O10 W12 150.4(6) . . ?
W12 O12 W11 153.3(6) . . ?
W12 O14 W1 125.7(5) . . ?
W4 O15 W1 151.7(6) . . ?
W3 O17 W4 125.6(5) . . ?
W1 O19 W2 154.1(7) . . ?
W1 O20 W8 126.1(6) . . ?
W2 O22 W7 125.8(6) . . ?
W2 O24 W5 125.8(5) . . ?
W8 O26 W7 150.0(6) . . ?
W12 O27 W8 127.3(5) . . ?
W8 O28 W9 151.6(6) . . ?
W9 O29 W7 152.4(6) . . ?
W11 O30 W9 126.7(5) . . ?
W9 O31 W10 127.3(6) . . ?
W5 O33 W7 128.0(5) . . ?
W6 O34 W5 151.0(6) . . ?
W9 O35 W10 88.4(3) . . ?
W11 O35 W9 88.8(3) . . ?
W11 O35 W10 88.5(4) . . ?
P00E O35 W9 126.4(6) . . ?
P00E O35 W10 126.0(6) . . ?
P00E O35 W11 126.4(6) . . ?
W4 O36 W3 89.5(4) . . ?
W4 O36 W6 89.3(3) . . ?
W6 O36 W3 88.9(4) . . ?
P00E O36 W3 125.6(5) . . ?
P00E O36 W4 126.7(6) . . ?
P00E O36 W6 125.1(6) . . ?
W1 O37 W8 88.7(3) . . ?
W1 O37 W12 88.6(3) . . ?
W8 O37 W12 88.6(3) . . ?
P00E O37 W1 126.4(6) . . ?
P00E O37 W8 126.7(6) . . ?
P00E O37 W12 125.6(6) . . ?
W2 O38 W5 89.3(3) . . ?
W2 O38 W7 88.9(4) . . ?
W5 O38 W7 89.2(3) . . ?
P00E O38 W2 126.3(5) . . ?
P00E O38 W5 125.5(6) . . ?
P00E O38 W7 125.8(5) . . ?
W4 O39 W2 151.1(6) . . ?
W10 O40 W5 152.4(7) . . ?
N6 Cu1 N7 87.6(5) . . ?
N10 Cu1 N6 171.5(6) . . ?
N10 Cu1 N7 91.7(5) . . ?
N10 Cu1 N13 90.7(5) . . ?
N13 Cu1 N6 91.8(5) . . ?
N13 Cu1 N7 168.4(6) . . ?
N2 N1 H1A 126.0 . . ?
C2 N1 H1A 126.0 . . ?
C2 N1 N2 108.0(16) . . ?
C1 N2 N1 104.7(16) . . ?
C1 N3 C2 104.1(16) . . ?
C1 N3 C3 130.8(16) . . ?
C2 N3 C3 125.0(16) . . ?
C11 N4 C10 131.2(17) . . ?
C11 N4 C12 104.6(17) . . ?
C12 N4 C10 123.8(17) . . ?
C11 N5 N6 105.7(17) . . ?
N5 N6 Cu1 124.2(12) . . ?
C12 N6 Cu1 127.7(14) . . ?
C12 N6 N5 107.8(15) . . ?
N8 N7 Cu1 120.0(10) . . ?
C13 N7 Cu1 129.4(12) . . ?
C13 N7 N8 110.0(13) . . ?
C14 N8 N7 102.7(14) . . ?
C13 N9 C15 123.8(14) . . ?
C14 N9 C13 105.8(13) . . ?
C14 N9 C15 130.3(14) . . ?
N11 N10 Cu1 116.1(11) . . ?
C19 N10 Cu1 135.3(14) . . ?
C19 N10 N11 108.2(16) . . ?
C028 N11 N10 105.3(16) . . ?
C19 N12 C20 129.0(19) . . ?
C028 N12 C19 102.7(16) . . ?
C028 N12 C20 128.3(19) . . ?
N14 N13 Cu1 118.5(10) . . ?
C25 N13 Cu1 131.2(12) . . ?
C25 N13 N14 109.3(13) . . ?
C24 N14 N13 105.0(13) . . ?
C24 N15 C26 125.4(14) . . ?
C25 N15 C24 105.8(13) . . ?
C25 N15 C26 128.5(14) . . ?
N2 C1 N3 112.4(17) . . ?
N2 C1 H1 123.8 . . ?
N3 C1 H1 123.8 . . ?
N1 C2 N3 110.7(19) . . ?
N1 C2 H2 124.6 . . ?
N3 C2 H2 124.6 . . ?
N3 C3 H3A 109.6 . . ?
N3 C3 H3B 109.6 . . ?
N3 C3 C4 110.2(15) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C5 C4 C3 119.6(16) . . ?
C6 C4 C3 123.4(17) . . ?
C6 C4 C5 116.9(17) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C8 121.1(18) . . ?
C8 C5 H5 119.5 . . ?
C4 C6 H6 119.2 . . ?
C4 C6 C7 121.5(18) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 119.7 . . ?
C9 C7 C6 120.7(17) . . ?
C9 C7 H7 119.7 . . ?
C5 C8 H8 120.7 . . ?
C9 C8 C5 118.5(19) . . ?
C9 C8 H8 120.7 . . ?
C7 C9 C8 120.6(18) . . ?
C7 C9 C10 120.7(18) . . ?
C8 C9 C10 118.2(19) . . ?
N4 C10 C9 114.9(17) . . ?
N4 C10 H10A 108.5 . . ?
N4 C10 H10B 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N4 C11 N5 111.3(19) . . ?
N4 C11 H11 124.4 . . ?
N5 C11 H11 124.4 . . ?
N4 C12 H12 124.7 . . ?
N6 C12 N4 110.5(18) . . ?
N6 C12 H12 124.7 . . ?
N7 C13 N9 107.6(15) . . ?
N7 C13 H13 126.2 . . ?
N9 C13 H13 126.2 . . ?
N8 C14 N9 113.9(16) . . ?
N8 C14 H14 123.1 . . ?
N9 C14 H14 123.1 . . ?
N9 C15 H15A 109.4 . . ?
N9 C15 H15B 109.4 . . ?
N9 C15 C16 111.0(13) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C17 C16 C15 119.9(15) . . ?
C17 C16 C18 118.7(17) . 2_546 ?
C18 C16 C15 121.0(16) 2_546 . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 118.9(17) . . ?
C18 C17 H17 120.5 . . ?
C16 C18 H18 118.9 2_546 . ?
C17 C18 C16 122.2(17) . 2_546 ?
C17 C18 H18 118.9 . . ?
N10 C19 N12 111.4(18) . . ?
N10 C19 H19 124.3 . . ?
N12 C19 H19 124.3 . . ?
N12 C20 H20A 110.1 . . ?
N12 C20 H20B 110.1 . . ?
N12 C20 C21 107.8(16) . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
C22 C21 C20 123(2) . . ?
C22 C21 C23 115(2) . . ?
C23 C21 C20 122(2) . . ?
C21 C22 H22 118.0 . . ?
C21 C22 C23 124(2) . 2_545 ?
C23 C22 H22 118.0 2_545 . ?
C21 C23 C22 121(2) . 2_545 ?
C21 C23 H23 119.7 . . ?
C22 C23 H23 119.7 2_545 . ?
N14 C24 N15 110.7(15) . . ?
N14 C24 H24 124.7 . . ?
N15 C24 H24 124.7 . . ?
N13 C25 N15 109.1(15) . . ?
N13 C25 H25 125.5 . . ?
N15 C25 H25 125.5 . . ?
N15 C26 H26A 108.3 . . ?
N15 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 N15 116.0(15) . . ?
C27 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C28 C27 C26 120.8(17) . . ?
C29 C27 C26 121.9(15) . . ?
C29 C27 C28 117.3(17) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.8(17) 2_455 . ?
C29 C28 H28 119.1 2_455 . ?
N11 C028 N12 112.5(19) . . ?
N11 C028 H028 123.8 . . ?
N12 C028 H028 123.8 . . ?
C27 C29 H29 119.7 . . ?
C28 C29 C27 120.6(15) 2_455 . ?
C28 C29 H29 119.7 2_455 . ?
H41A O41 H41B 104.5 . . ?
H42A O42 H42B 104.5 . . ?
H43A O43 H43B 100.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 W6 O4 W10 -127.4(12) . . . . ?
O1 W6 O34 W5 130.9(13) . . . . ?
O2 W4 O15 W1 -49(2) . . . . ?
O2 W6 O4 W10 53.0(18) . . . . ?
O2 W6 O34 W5 -127.6(14) . . . . ?
O3 W5 O33 W7 -169.8(7) . . . . ?
O4 W6 O34 W5 27.8(13) . . . . ?
O4 W10 O40 W5 -27.1(13) . . . . ?
O5 W3 O8 W11 -129.0(13) . . . . ?
O5 W6 O4 W10 131.3(12) . . . . ?
O5 W6 O34 W5 -48(2) . . . . ?
O6 W10 O40 W5 -130.1(14) . . . . ?
O7 W10 O40 W5 49(2) . . . . ?
O7 W11 O30 W9 -68.7(7) . . . . ?
O8 W11 O30 W9 12.9(15) . . . . ?
O9 W3 O8 W11 129.9(13) . . . . ?
O10 W3 O8 W11 26.7(12) . . . . ?
O10 W12 O12 W11 -27.9(14) . . . . ?
O11 W11 O30 W9 -170.0(7) . . . . ?
O12 W11 O30 W9 86.4(7) . . . . ?
O13 W12 O12 W11 -131.7(14) . . . . ?
O14 W1 O19 W2 -48(2) . . . . ?
O14 W12 O12 W11 53(2) . . . . ?
O15 W1 O19 W2 28.1(15) . . . . ?
O16 W4 O15 W1 130.7(13) . . . . ?
O17 W3 O8 W11 -50.4(18) . . . . ?
O17 W4 O15 W1 -128.1(13) . . . . ?
O18 W1 O19 W2 130.2(15) . . . . ?
O20 W1 O19 W2 -128.8(15) . . . . ?
O20 W8 O26 W7 127.5(12) . . . . ?
O20 W8 O28 W9 -45(2) . . . . ?
O24 W5 O33 W7 -69.3(7) . . . . ?
O25 W8 O26 W7 -134.7(12) . . . . ?
O25 W8 O28 W9 133.1(14) . . . . ?
O26 W8 O28 W9 31.0(14) . . . . ?
O27 W8 O26 W7 51.8(18) . . . . ?
O27 W8 O28 W9 -125.3(14) . . . . ?
O27 W12 O12 W11 128.3(14) . . . . ?
O28 W8 O26 W7 -29.2(12) . . . . ?
O31 W10 O40 W5 127.4(14) . . . . ?
O34 W5 O33 W7 9.8(15) . . . . ?
O34 W6 O4 W10 -24.9(12) . . . . ?
O35 W10 O40 W5 55.4(13) . . . . ?
O35 W11 O30 W9 3.8(6) . . . . ?
O35 P00E O36 W3 -59.1(8) . . . . ?
O35 P00E O36 W4 179.7(6) . . . . ?
O35 P00E O36 W6 59.3(8) . . . . ?
O35 P00E O37 W1 -179.9(7) . . . . ?
O35 P00E O37 W8 -58.9(9) . . . . ?
O35 P00E O37 W12 60.8(8) . . . . ?
O35 P00E O38 W2 -179.9(6) . . . . ?
O35 P00E O38 W5 -59.5(8) . . . . ?
O35 P00E O38 W7 60.1(8) . . . . ?
O36 W3 O8 W11 -57.4(12) . . . . ?
O36 W4 O15 W1 -55.3(12) . . . . ?
O36 W6 O4 W10 59.4(12) . . . . ?
O36 W6 O34 W5 -55.6(13) . . . . ?
O36 P00E O35 W9 -179.6(6) . . . . ?
O36 P00E O35 W10 -60.1(9) . . . . ?
O36 P00E O35 W11 59.7(8) . . . . ?
O36 P00E O37 W1 59.2(9) . . . . ?
O36 P00E O37 W8 -179.8(6) . . . . ?
O36 P00E O37 W12 -60.0(8) . . . . ?
O36 P00E O38 W2 -58.8(8) . . . . ?
O36 P00E O38 W5 61.6(8) . . . . ?
O36 P00E O38 W7 -178.8(6) . . . . ?
O37 W1 O19 W2 -56.0(15) . . . . ?
O37 W8 O26 W7 55.2(11) . . . . ?
O37 W8 O28 W9 -53.2(14) . . . . ?
O37 W12 O12 W11 56.5(14) . . . . ?
O37 P00E O35 W9 60.2(9) . . . . ?
O37 P00E O35 W10 179.7(7) . . . . ?
O37 P00E O35 W11 -60.5(9) . . . . ?
O37 P00E O36 W3 61.2(8) . . . . ?
O37 P00E O36 W4 -60.1(8) . . . . ?
O37 P00E O36 W6 179.5(6) . . . . ?
O37 P00E O38 W2 60.6(8) . . . . ?
O37 P00E O38 W5 -179.0(6) . . . . ?
O37 P00E O38 W7 -59.5(8) . . . . ?
O38 W5 O33 W7 3.0(6) . . . . ?
O38 P00E O35 W9 -59.1(8) . . . . ?
O38 P00E O35 W10 60.4(9) . . . . ?
O38 P00E O35 W11 -179.9(6) . . . . ?
O38 P00E O36 W3 -179.7(6) . . . . ?
O38 P00E O36 W4 59.0(8) . . . . ?
O38 P00E O36 W6 -61.3(8) . . . . ?
O38 P00E O37 W1 -60.2(8) . . . . ?
O38 P00E O37 W8 60.8(8) . . . . ?
O38 P00E O37 W12 -179.4(6) . . . . ?
O39 W4 O15 W1 29.1(13) . . . . ?
O40 W5 O33 W7 86.9(7) . . . . ?
Cu1 N6 C12 N4 173.5(12) . . . . ?
Cu1 N7 N8 C14 -171.6(12) . . . . ?
Cu1 N7 C13 N9 171.6(10) . . . . ?
Cu1 N10 N11 C028 -173.9(12) . . . . ?
Cu1 N10 C19 N12 172.6(12) . . . . ?
Cu1 N13 N14 C24 -169.9(11) . . . . ?
Cu1 N13 C25 N15 170.2(12) . . . . ?
N1 N2 C1 N3 -4(2) . . . . ?
N2 N1 C2 N3 -2(2) . . . . ?
N3 C3 C4 C5 -110.2(19) . . . . ?
N3 C3 C4 C6 75(2) . . . . ?
N5 N6 C12 N4 0(2) . . . . ?
N6 N5 C11 N4 -3(2) . . . . ?
N7 N8 C14 N9 -2(2) . . . . ?
N8 N7 C13 N9 0.1(19) . . . . ?
N9 C15 C16 C17 95.8(18) . . . . ?
N9 C15 C16 C18 -77.3(19) . . . 2_546 ?
N10 N11 C028 N12 0(2) . . . . ?
N11 N10 C19 N12 0(2) . . . . ?
N12 C20 C21 C22 86(2) . . . . ?
N12 C20 C21 C23 -95(2) . . . . ?
N13 N14 C24 N15 -2(2) . . . . ?
N14 N13 C25 N15 2(2) . . . . ?
N15 C26 C27 C28 -136.2(17) . . . . ?
N15 C26 C27 C29 42(2) . . . . ?
C1 N3 C2 N1 0(2) . . . . ?
C1 N3 C3 C4 26(3) . . . . ?
C2 N1 N2 C1 3.9(19) . . . . ?
C2 N3 C1 N2 3(2) . . . . ?
C2 N3 C3 C4 -158.5(16) . . . . ?
C3 N3 C1 N2 178.8(16) . . . . ?
C3 N3 C2 N1 -176.4(16) . . . . ?
C3 C4 C5 C8 175(2) . . . . ?
C3 C4 C6 C7 -176.6(19) . . . . ?
C4 C5 C8 C9 6(3) . . . . ?
C4 C6 C7 C9 -3(3) . . . . ?
C5 C4 C6 C7 9(3) . . . . ?
C5 C8 C9 C7 -1(3) . . . . ?
C5 C8 C9 C10 -172(2) . . . . ?
C6 C4 C5 C8 -10(3) . . . . ?
C6 C7 C9 C8 -1(3) . . . . ?
C6 C7 C9 C10 170.0(19) . . . . ?
C7 C9 C10 N4 74(3) . . . . ?
C8 C9 C10 N4 -114(2) . . . . ?
C10 N4 C11 N5 175.8(19) . . . . ?
C10 N4 C12 N6 -175.4(17) . . . . ?
C11 N4 C10 C9 31(3) . . . . ?
C11 N4 C12 N6 -2(2) . . . . ?
C11 N5 N6 Cu1 -171.8(14) . . . . ?
C11 N5 N6 C12 2(2) . . . . ?
C12 N4 C10 C9 -157.3(18) . . . . ?
C12 N4 C11 N5 3(2) . . . . ?
C13 N7 N8 C14 1(2) . . . . ?
C13 N9 C14 N8 2(2) . . . . ?
C13 N9 C15 C16 -169.3(14) . . . . ?
C14 N9 C13 N7 -1.0(19) . . . . ?
C14 N9 C15 C16 14(2) . . . . ?
C15 N9 C13 N7 -178.6(14) . . . . ?
C15 N9 C14 N8 179.1(17) . . . . ?
C15 C16 C17 C18 -178.4(16) . . . . ?
C16 C17 C18 C16 5(3) . . . 2_546 ?
C18 C16 C17 C18 -5(3) 2_546 . . . ?
C19 N10 N11 C028 0(2) . . . . ?
C19 N12 C20 C21 -92(2) . . . . ?
C19 N12 C028 N11 1(2) . . . . ?
C20 N12 C19 N10 177.6(18) . . . . ?
C20 N12 C028 N11 -177.6(18) . . . . ?
C20 C21 C22 C23 -177.8(17) . . . 2_545 ?
C20 C21 C23 C22 177.9(17) . . . 2_545 ?
C22 C21 C23 C22 -3(3) . . . 2_545 ?
C23 C21 C22 C23 3(3) . . . 2_545 ?
C24 N15 C25 N13 -3(2) . . . . ?
C24 N15 C26 C27 87(2) . . . . ?
C25 N13 N14 C24 0(2) . . . . ?
C25 N15 C24 N14 3(2) . . . . ?
C25 N15 C26 C27 -101(2) . . . . ?
C26 N15 C24 N14 177.6(16) . . . . ?
C26 N15 C25 N13 -177.4(16) . . . . ?
C26 C27 C28 C29 -175.7(17) . . . 2_455 ?
C26 C27 C29 C28 175.8(17) . . . 2_455 ?
C28 C27 C29 C28 -6(3) . . . 2_455 ?
C028 N12 C19 N10 -1(2) . . . . ?
C028 N12 C20 C21 86(3) . . . . ?
C29 C27 C28 C29 6(3) . . . 2_455 ?

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1985452'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2020-09-06 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo12 O40 P, C20 H25 Cu N8, H2 O'
_chemical_formula_sum            'C20 H27 Cu Mo12 N8 O41 P'
_chemical_formula_weight         2281.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.9377(9)
_cell_length_b                   15.5396(8)
_cell_length_c                   21.5233(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.3380(10)
_cell_angle_gamma                90
_cell_volume                     5029.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.343
_cell_measurement_theta_min      2.336
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.446
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4316
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35829
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_min         1.354
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10978
_reflns_number_total             12562
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.698
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         12562
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+15.4553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1WB-O34_$1
 2.4 with sigma of 0.02
 H1WA-O14_$2
 2.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O17 \\sim O17A \\sim O22 \\sim O22A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O17) \\sim Ueq, Uanis(O17A) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O22A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: O17(0.5) O17A(0.5) O22(0.5) O22A(0.5) H1A(0.83333) H1B(0.83333)
 H1C(0.83333) H8A(0.83333) H8B(0.83333) H8C(0.83333)
5.a Free rotating group:
 O1W(H1WA,H1WB)
5.b Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C13(H13A,H13B), C20(H20A,H20B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo0A Mo 0.83929(2) 1.11279(2) 0.87237(2) 0.01742(7) Uani 1 1 d . . . . .
Mo1 Mo 0.68084(2) 1.14416(2) 1.09562(2) 0.01907(7) Uani 1 1 d . . . . .
Mo2 Mo 0.77853(2) 1.01716(2) 1.00977(2) 0.01856(7) Uani 1 1 d . . . . .
Mo4 Mo 0.57670(2) 1.11188(2) 0.93118(2) 0.01894(7) Uani 1 1 d . . . . .
Mo5 Mo 0.65144(2) 1.23458(2) 0.81057(2) 0.01828(7) Uani 1 1 d . . . . .
Mo6 Mo 0.56189(2) 1.35075(2) 0.92650(2) 0.01960(7) Uani 1 1 d . . . . .
Mo7 Mo 0.69634(2) 1.38152(2) 1.08549(2) 0.01945(7) Uani 1 1 d . . . . .
Mo8 Mo 0.75188(2) 1.46955(2) 0.95964(2) 0.01766(7) Uani 1 1 d . . . . .
Mo9 Mo 0.90206(2) 1.25165(2) 1.15160(2) 0.01850(7) Uani 1 1 d . . . . .
Mo10 Mo 0.98491(2) 1.14749(2) 1.04412(2) 0.01709(7) Uani 1 1 d . . . . .
Mo11 Mo 0.97054(2) 1.36703(2) 1.04198(2) 0.01700(7) Uani 1 1 d . . . . .
Mo12 Mo 0.85588(2) 1.33080(2) 0.86361(2) 0.01675(7) Uani 1 1 d . . . . .
P1 P 0.77088(6) 1.24310(6) 0.98282(4) 0.01135(17) Uani 1 1 d . . . . .
O0AA O 1.0545(2) 1.4370(2) 1.05588(15) 0.0290(7) Uani 1 1 d . . . . .
O1 O 0.5770(2) 1.2249(2) 0.73460(14) 0.0276(7) Uani 1 1 d . . . . .
O3 O 0.6066(2) 1.14509(18) 0.85966(13) 0.0225(6) Uani 1 1 d . . . . .
O4 O 0.73515(19) 1.30875(18) 0.79820(13) 0.0207(6) Uani 1 1 d . . . . .
O5 O 0.59937(19) 1.31154(18) 0.85057(13) 0.0226(6) Uani 1 1 d . . . . .
O6 O 0.4580(2) 1.3851(2) 0.88691(16) 0.0319(7) Uani 1 1 d . . . . .
O7 O 0.63027(19) 1.45549(17) 0.91865(14) 0.0219(6) Uani 1 1 d . . . . .
O8 O 0.54655(19) 1.23523(18) 0.93795(14) 0.0216(6) Uani 1 1 d . . . . .
O9 O 0.57980(19) 1.38294(18) 1.01226(14) 0.0231(6) Uani 1 1 d . . . . .
O10 O 0.6649(2) 1.4271(2) 1.14490(16) 0.0342(8) Uani 1 1 d . . . . .
O11 O 0.7265(2) 1.47500(17) 1.04421(14) 0.0229(6) Uani 1 1 d . . . . .
O12 O 0.66158(19) 1.25960(18) 1.09099(14) 0.0220(6) Uani 1 1 d . . . . .
O13 O 0.80990(19) 1.34359(17) 1.12861(13) 0.0212(6) Uani 1 1 d . . . . .
O14 O 0.9463(2) 1.2608(2) 1.23373(14) 0.0317(7) Uani 1 1 d . . . . .
O15 O 0.8097(2) 1.17692(18) 1.13981(14) 0.0228(6) Uani 1 1 d . . . . .
O16 O 0.97346(19) 1.34258(17) 1.12680(13) 0.0205(6) Uani 1 1 d . . . . .
O17 O 1.0719(9) 1.0799(8) 1.0607(6) 0.021(2) Uani 0.5 1 d . U P A 1
O17A O 1.0777(9) 1.0889(8) 1.0707(6) 0.024(3) Uani 0.5 1 d . U P A 2
O18 O 0.97999(19) 1.17244(18) 1.13431(13) 0.0204(6) Uani 1 1 d . . . . .
O19 O 1.03413(18) 1.25499(17) 1.04585(13) 0.0198(5) Uani 1 1 d . . . . .
O20 O 0.88881(19) 1.06333(18) 1.04572(13) 0.0214(6) Uani 1 1 d . . . . .
O21 O 0.93898(19) 1.13482(17) 0.95445(13) 0.0203(6) Uani 1 1 d . . . . .
O22 O 0.8910(7) 1.0439(8) 0.8367(6) 0.022(2) Uani 0.5 1 d . U P B 1
O22A O 0.8753(7) 1.0371(8) 0.8305(6) 0.023(3) Uani 0.5 1 d . U P B 2
O23 O 0.79134(19) 1.04809(17) 0.92298(13) 0.0195(6) Uani 1 1 d . . . . .
O24 O 0.88634(19) 1.22259(17) 0.84643(13) 0.0206(6) Uani 1 1 d . . . . .
O25 O 0.7331(2) 1.13869(18) 0.80771(13) 0.0215(6) Uani 1 1 d . . . . .
O26 O 0.8929(2) 1.39490(19) 0.81435(14) 0.0255(6) Uani 1 1 d . . . . .
O27 O 0.93828(18) 1.34335(17) 0.94510(13) 0.0194(5) Uani 1 1 d . . . . .
O28 O 0.78519(19) 1.41786(17) 0.89437(13) 0.0199(6) Uani 1 1 d . . . . .
O29 O 0.87148(18) 1.43556(17) 1.01894(13) 0.0192(5) Uani 1 1 d . . . . .
O30 O 0.7629(2) 1.57398(18) 0.94692(16) 0.0298(7) Uani 1 1 d . . . . .
O31 O 0.58387(19) 1.11303(18) 1.02621(14) 0.0224(6) Uani 1 1 d . . . . .
O32 O 0.6528(2) 1.11324(19) 1.16091(15) 0.0284(7) Uani 1 1 d . . . . .
O33 O 0.7391(2) 1.03541(17) 1.08038(14) 0.0226(6) Uani 1 1 d . . . . .
O34 O 0.7968(2) 0.91047(18) 1.01396(16) 0.0295(7) Uani 1 1 d . . . . .
O35 O 0.64952(19) 1.01599(17) 0.95288(14) 0.0223(6) Uani 1 1 d . . . . .
O36 O 0.4747(2) 1.0692(2) 0.89814(16) 0.0302(7) Uani 1 1 d . . . . .
O37 O 0.71868(18) 1.32459(16) 0.98647(12) 0.0163(5) Uani 1 1 d . . . . .
O38 O 0.77723(17) 1.23483(16) 0.91348(12) 0.0143(5) Uani 1 1 d . . . . .
O39 O 0.86457(17) 1.24868(16) 1.03306(12) 0.0145(5) Uani 1 1 d . . . . .
O40 O 0.72356(18) 1.16405(16) 0.99778(12) 0.0160(5) Uani 1 1 d . . . . .
Cu1 Cu 0.48006(5) 1.10509(4) 0.65083(3) 0.03848(15) Uani 1 1 d . . . . .
N1 N -0.0140(3) 1.0364(2) 0.22933(18) 0.0301(8) Uani 1 1 d . . . . .
H1A H -0.039402 0.991630 0.204444 0.036 Uiso 0.8333 1 calc R U P . .
H1B H 0.013081 1.069029 0.207707 0.036 Uiso 0.8333 1 calc R U P . .
H1C H -0.055391 1.067347 0.238555 0.036 Uiso 0.8333 1 calc R U P . .
N2 N 0.3666(2) 1.2470(2) 0.48841(17) 0.0257(8) Uani 1 1 d . . . . .
N3 N 0.4461(3) 1.2715(3) 0.59121(19) 0.0348(9) Uani 1 1 d . . . . .
N4 N 0.4347(3) 1.1838(2) 0.58123(18) 0.0289(8) Uani 1 1 d . . . . .
N5 N 0.5206(3) 1.0245(2) 0.72008(18) 0.0292(8) Uani 1 1 d . . . . .
N6 N 0.4668(3) 0.9869(3) 0.7518(2) 0.0356(9) Uani 1 1 d . . . . .
N7 N 0.6031(3) 0.9403(2) 0.79688(17) 0.0256(8) Uani 1 1 d . . . . .
N8 N 0.7135(3) 0.4956(2) 0.76825(19) 0.0357(9) Uani 1 1 d . . . . .
H8A H 0.721774 0.444667 0.752234 0.043 Uiso 0.8333 1 calc R U P . .
H8B H 0.656728 0.500770 0.765496 0.043 Uiso 0.8333 1 calc R U P . .
H8C H 0.747921 0.499523 0.810193 0.043 Uiso 0.8333 1 calc R U P . .
C0AA C 0.0529(3) 1.0050(3) 0.2921(2) 0.0317(10) Uani 1 1 d . . . . .
H0AA H 0.084942 0.956453 0.282554 0.038 Uiso 1 1 calc R U . . .
H0AB H 0.022181 0.985213 0.321541 0.038 Uiso 1 1 calc R U . . .
C1AA C 0.3159(3) 1.2649(3) 0.4185(2) 0.0338(11) Uani 1 1 d . . . . .
H1AA H 0.356808 1.267737 0.393814 0.041 Uiso 1 1 calc R U . . .
H1AB H 0.287282 1.320571 0.415343 0.041 Uiso 1 1 calc R U . . .
C2 C 0.1182(3) 1.0740(3) 0.3259(2) 0.0295(9) Uani 1 1 d . . . . .
C3 C 0.1878(4) 1.0935(4) 0.3028(2) 0.0394(12) Uani 1 1 d . . . . .
H3 H 0.192202 1.064960 0.265983 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1144(3) 1.1175(3) 0.3817(2) 0.0337(10) Uani 1 1 d . . . . .
H4 H 0.069301 1.104751 0.398752 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2499(3) 1.1542(3) 0.3334(2) 0.0377(11) Uani 1 1 d . . . . .
H5 H 0.295673 1.166397 0.316972 0.045 Uiso 1 1 calc R U . . .
C6 C 0.1767(3) 1.1789(3) 0.4115(2) 0.0337(10) Uani 1 1 d . . . . .
H6 H 0.172570 1.208308 0.447995 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2459(3) 1.1975(3) 0.3879(2) 0.0295(9) Uani 1 1 d . . . . .
C9 C 0.4053(3) 1.3071(3) 0.5347(2) 0.0327(10) Uani 1 1 d . . . . .
H9 H 0.402980 1.366115 0.527010 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3880(3) 1.1711(3) 0.5192(2) 0.0281(9) Uani 1 1 d . . . . .
H10 H 0.372178 1.117525 0.499539 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6008(3) 0.9952(3) 0.7474(2) 0.0270(9) Uani 1 1 d . . . . .
H11 H 0.649498 1.009834 0.734897 0.032 Uiso 1 1 calc R U . . .
C12 C 0.5191(3) 0.9373(3) 0.7971(2) 0.0332(10) Uani 1 1 d . . . . .
H12 H 0.500423 0.903998 0.825999 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6804(3) 0.8918(3) 0.8386(2) 0.0295(9) Uani 1 1 d . . . . .
H13A H 0.673665 0.882005 0.881208 0.035 Uiso 1 1 calc R U . . .
H13B H 0.733601 0.926084 0.845537 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6920(3) 0.8063(3) 0.8092(2) 0.0263(9) Uani 1 1 d . . . . .
C15 C 0.6215(3) 0.7623(3) 0.7650(2) 0.0278(9) Uani 1 1 d . . . . .
H15 H 0.564335 0.785078 0.752449 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7759(4) 0.7719(4) 0.8272(3) 0.0493(15) Uani 1 1 d . . . . .
H16 H 0.823077 0.800768 0.857387 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7905(4) 0.6949(4) 0.8009(3) 0.0527(16) Uani 1 1 d . . . . .
H17 H 0.847820 0.672428 0.813238 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6366(3) 0.6849(3) 0.7399(2) 0.0323(10) Uani 1 1 d . . . . .
H18 H 0.589044 0.654786 0.711135 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7220(3) 0.6508(3) 0.7568(2) 0.0314(10) Uani 1 1 d . . . . .
C20 C 0.7368(4) 0.5653(3) 0.7295(3) 0.0398(12) Uani 1 1 d . . . . .
H20A H 0.699971 0.560932 0.683601 0.048 Uiso 1 1 calc R U . . .
H20B H 0.798526 0.559919 0.732179 0.048 Uiso 1 1 calc R U . . .
O1W O 0.9226(4) 0.6212(3) 0.6662(3) 0.0734(15) Uani 1 1 d G . . . .
H1WA H 0.954823 0.665962 0.676952 0.110 Uiso 1 1 d DG U . . .
H1WB H 0.897130 0.625971 0.624834 0.110 Uiso 1 1 d DG 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
Mo0A O21 1.976(3) . ?
Mo0A O22 1.684(13) . ?
Mo0A O22A 1.694(13) . ?
Mo0A O23 1.826(3) . ?
Mo0A O24 2.016(3) . ?
Mo0A O25 1.845(3) . ?
Mo0A O38 2.437(2) . ?
Mo1 O12 1.817(3) . ?
Mo1 O15 2.022(3) . ?
Mo1 O31 1.824(3) . ?
Mo1 O32 1.680(3) . ?
Mo1 O33 2.006(3) . ?
Mo1 O40 2.438(2) . ?
Mo2 O20 1.817(3) . ?
Mo2 O23 2.003(3) . ?
Mo2 O33 1.849(3) . ?
Mo2 O34 1.680(3) . ?
Mo2 O35 2.015(3) . ?
Mo2 O40 2.428(3) . ?
Mo4 O3 1.830(3) . ?
Mo4 O8 1.993(3) . ?
Mo4 O31 2.010(3) . ?
Mo4 O35 1.851(3) . ?
Mo4 O36 1.679(3) . ?
Mo4 O40 2.443(3) . ?
Mo5 O1 1.679(3) . ?
Mo5 O3 2.015(3) . ?
Mo5 O4 1.848(3) . ?
Mo5 O5 1.826(3) . ?
Mo5 O25 1.992(3) . ?
Mo5 O38 2.446(3) . ?
Mo6 O5 2.011(3) . ?
Mo6 O6 1.679(3) . ?
Mo6 O7 1.997(3) . ?
Mo6 O8 1.839(3) . ?
Mo6 O9 1.841(3) . ?
Mo6 O37 2.437(3) . ?
Mo7 O9 1.999(3) . ?
Mo7 O10 1.677(3) . ?
Mo7 O11 1.848(3) . ?
Mo7 O12 1.988(3) . ?
Mo7 O13 1.836(3) . ?
Mo7 O37 2.440(3) . ?
Mo8 O7 1.857(3) . ?
Mo8 O11 1.993(3) . ?
Mo8 O28 1.842(3) . ?
Mo8 O29 1.982(3) . ?
Mo8 O30 1.665(3) . ?
Mo8 O37 2.427(3) . ?
Mo9 O13 1.991(3) . ?
Mo9 O14 1.678(3) . ?
Mo9 O15 1.825(3) . ?
Mo9 O16 1.995(3) . ?
Mo9 O18 1.872(3) . ?
Mo9 O39 2.421(2) . ?
Mo10 O17 1.681(13) . ?
Mo10 O17A 1.668(13) . ?
Mo10 O18 2.006(3) . ?
Mo10 O19 1.841(3) . ?
Mo10 O20 2.023(3) . ?
Mo10 O21 1.834(3) . ?
Mo10 O39 2.430(3) . ?
Mo11 O0AA 1.673(3) . ?
Mo11 O16 1.850(3) . ?
Mo11 O19 2.002(3) . ?
Mo11 O27 2.009(3) . ?
Mo11 O29 1.831(3) . ?
Mo11 O39 2.461(3) . ?
Mo12 O4 2.002(3) . ?
Mo12 O24 1.822(3) . ?
Mo12 O26 1.696(3) . ?
Mo12 O27 1.820(3) . ?
Mo12 O28 2.008(3) . ?
Mo12 O38 2.416(3) . ?
P1 O37 1.531(3) . ?
P1 O38 1.534(2) . ?
P1 O39 1.529(3) . ?
P1 O40 1.530(3) . ?
Cu1 N4 1.883(4) . ?
Cu1 N5 1.890(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C0AA 1.500(6) . ?
N2 C1AA 1.479(5) . ?
N2 C9 1.357(6) . ?
N2 C10 1.341(5) . ?
N3 N4 1.382(5) . ?
N3 C9 1.297(6) . ?
N4 C10 1.310(6) . ?
N5 N6 1.389(5) . ?
N5 C11 1.299(6) . ?
N6 C12 1.305(6) . ?
N7 C11 1.355(5) . ?
N7 C12 1.342(6) . ?
N7 C13 1.469(6) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N8 H8C 0.8900 . ?
N8 C20 1.488(6) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C2 1.504(7) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C7 1.512(7) . ?
C2 C3 1.391(7) . ?
C2 C4 1.396(6) . ?
C3 H3 0.9300 . ?
C3 C5 1.368(7) . ?
C4 H4 0.9300 . ?
C4 C6 1.374(7) . ?
C5 H5 0.9300 . ?
C5 C7 1.372(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.509(6) . ?
C14 C15 1.389(6) . ?
C14 C16 1.372(7) . ?
C15 H15 0.9300 . ?
C15 C18 1.371(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(8) . ?
C17 H17 0.9300 . ?
C17 C19 1.369(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(7) . ?
C19 C20 1.503(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 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
O21 Mo0A O24 80.69(11) . . ?
O21 Mo0A O38 80.99(10) . . ?
O22 Mo0A O21 98.5(4) . . ?
O22 Mo0A O23 106.7(4) . . ?
O22 Mo0A O24 97.4(4) . . ?
O22 Mo0A O25 105.1(4) . . ?
O22 Mo0A O38 168.4(4) . . ?
O22A Mo0A O21 106.4(4) . . ?
O22A Mo0A O23 102.6(4) . . ?
O22A Mo0A O24 102.6(4) . . ?
O22A Mo0A O25 98.0(4) . . ?
O22A Mo0A O38 169.7(4) . . ?
O23 Mo0A O21 86.19(12) . . ?
O23 Mo0A O24 154.04(11) . . ?
O23 Mo0A O25 96.28(13) . . ?
O23 Mo0A O38 84.92(10) . . ?
O24 Mo0A O38 71.02(10) . . ?
O25 Mo0A O21 154.41(12) . . ?
O25 Mo0A O24 86.50(12) . . ?
O25 Mo0A O38 73.90(10) . . ?
O12 Mo1 O15 84.50(12) . . ?
O12 Mo1 O31 97.76(13) . . ?
O12 Mo1 O33 154.34(12) . . ?
O12 Mo1 O40 85.29(11) . . ?
O15 Mo1 O40 81.00(10) . . ?
O31 Mo1 O15 154.88(12) . . ?
O31 Mo1 O33 87.42(13) . . ?
O31 Mo1 O40 74.30(11) . . ?
O32 Mo1 O12 103.96(14) . . ?
O32 Mo1 O15 100.91(14) . . ?
O32 Mo1 O31 102.77(14) . . ?
O32 Mo1 O33 99.30(13) . . ?
O32 Mo1 O40 170.66(12) . . ?
O33 Mo1 O15 80.57(12) . . ?
O33 Mo1 O40 71.88(10) . . ?
O20 Mo2 O23 85.38(12) . . ?
O20 Mo2 O33 97.69(13) . . ?
O20 Mo2 O35 155.63(12) . . ?
O20 Mo2 O40 86.46(11) . . ?
O23 Mo2 O35 80.45(11) . . ?
O23 Mo2 O40 79.63(10) . . ?
O33 Mo2 O23 153.75(12) . . ?
O33 Mo2 O35 86.82(13) . . ?
O33 Mo2 O40 74.58(10) . . ?
O34 Mo2 O20 103.93(15) . . ?
O34 Mo2 O23 102.56(13) . . ?
O34 Mo2 O33 101.96(14) . . ?
O34 Mo2 O35 98.47(14) . . ?
O34 Mo2 O40 169.48(13) . . ?
O35 Mo2 O40 71.59(10) . . ?
O3 Mo4 O8 85.79(12) . . ?
O3 Mo4 O31 155.54(12) . . ?
O3 Mo4 O35 97.06(13) . . ?
O3 Mo4 O40 86.21(11) . . ?
O8 Mo4 O31 81.43(11) . . ?
O8 Mo4 O40 81.10(10) . . ?
O31 Mo4 O40 71.30(10) . . ?
O35 Mo4 O8 154.41(12) . . ?
O35 Mo4 O31 86.03(12) . . ?
O35 Mo4 O40 73.76(11) . . ?
O36 Mo4 O3 103.91(14) . . ?
O36 Mo4 O8 100.80(14) . . ?
O36 Mo4 O31 98.93(14) . . ?
O36 Mo4 O35 103.13(14) . . ?
O36 Mo4 O40 169.78(12) . . ?
O1 Mo5 O3 100.97(14) . . ?
O1 Mo5 O4 103.09(14) . . ?
O1 Mo5 O5 103.48(14) . . ?
O1 Mo5 O25 99.26(13) . . ?
O1 Mo5 O38 170.01(12) . . ?
O3 Mo5 O38 81.53(10) . . ?
O4 Mo5 O3 154.71(12) . . ?
O4 Mo5 O25 87.25(12) . . ?
O4 Mo5 O38 73.45(10) . . ?
O5 Mo5 O3 84.80(12) . . ?
O5 Mo5 O4 97.01(13) . . ?
O5 Mo5 O25 155.21(11) . . ?
O5 Mo5 O38 86.34(11) . . ?
O25 Mo5 O3 81.29(12) . . ?
O25 Mo5 O38 71.42(10) . . ?
O5 Mo6 O37 81.46(10) . . ?
O6 Mo6 O5 101.09(14) . . ?
O6 Mo6 O7 99.94(14) . . ?
O6 Mo6 O8 103.02(15) . . ?
O6 Mo6 O9 102.82(15) . . ?
O6 Mo6 O37 171.09(13) . . ?
O7 Mo6 O5 82.01(12) . . ?
O7 Mo6 O37 71.83(10) . . ?
O8 Mo6 O5 84.36(12) . . ?
O8 Mo6 O7 155.14(12) . . ?
O8 Mo6 O9 96.56(13) . . ?
O8 Mo6 O37 85.68(11) . . ?
O9 Mo6 O5 155.20(12) . . ?
O9 Mo6 O7 87.45(12) . . ?
O9 Mo6 O37 73.91(11) . . ?
O9 Mo7 O37 71.43(10) . . ?
O10 Mo7 O9 99.34(15) . . ?
O10 Mo7 O11 103.07(14) . . ?
O10 Mo7 O12 101.38(14) . . ?
O10 Mo7 O13 104.09(15) . . ?
O10 Mo7 O37 170.40(14) . . ?
O11 Mo7 O9 86.22(13) . . ?
O11 Mo7 O12 154.12(12) . . ?
O11 Mo7 O37 74.25(10) . . ?
O12 Mo7 O9 81.55(12) . . ?
O12 Mo7 O37 80.25(10) . . ?
O13 Mo7 O9 154.83(12) . . ?
O13 Mo7 O11 97.20(13) . . ?
O13 Mo7 O12 84.92(12) . . ?
O13 Mo7 O37 85.44(10) . . ?
O7 Mo8 O11 86.76(12) . . ?
O7 Mo8 O29 154.70(12) . . ?
O7 Mo8 O37 74.24(11) . . ?
O11 Mo8 O37 72.30(10) . . ?
O28 Mo8 O7 96.05(13) . . ?
O28 Mo8 O11 155.76(12) . . ?
O28 Mo8 O29 85.21(12) . . ?
O28 Mo8 O37 85.26(10) . . ?
O29 Mo8 O11 82.29(12) . . ?
O29 Mo8 O37 80.70(10) . . ?
O30 Mo8 O7 100.75(14) . . ?
O30 Mo8 O11 99.96(14) . . ?
O30 Mo8 O28 103.12(14) . . ?
O30 Mo8 O29 103.56(14) . . ?
O30 Mo8 O37 170.79(13) . . ?
O13 Mo9 O16 82.21(12) . . ?
O13 Mo9 O39 81.22(10) . . ?
O14 Mo9 O13 102.69(14) . . ?
O14 Mo9 O15 103.80(15) . . ?
O14 Mo9 O16 98.28(14) . . ?
O14 Mo9 O18 100.93(14) . . ?
O14 Mo9 O39 169.35(13) . . ?
O15 Mo9 O13 85.85(12) . . ?
O15 Mo9 O16 156.73(12) . . ?
O15 Mo9 O18 96.39(13) . . ?
O15 Mo9 O39 86.27(11) . . ?
O16 Mo9 O39 72.24(10) . . ?
O18 Mo9 O13 155.00(11) . . ?
O18 Mo9 O16 86.43(12) . . ?
O18 Mo9 O39 74.11(10) . . ?
O17 Mo10 O18 102.1(4) . . ?
O17 Mo10 O19 104.3(5) . . ?
O17 Mo10 O20 99.7(5) . . ?
O17 Mo10 O21 99.8(4) . . ?
O17 Mo10 O39 173.7(4) . . ?
O17A Mo10 O18 95.1(4) . . ?
O17A Mo10 O19 99.5(5) . . ?
O17A Mo10 O20 103.4(5) . . ?
O17A Mo10 O21 107.5(4) . . ?
O17A Mo10 O39 165.5(4) . . ?
O18 Mo10 O20 80.56(11) . . ?
O18 Mo10 O39 71.78(10) . . ?
O19 Mo10 O18 87.60(12) . . ?
O19 Mo10 O20 155.02(12) . . ?
O19 Mo10 O39 74.45(10) . . ?
O20 Mo10 O39 80.94(10) . . ?
O21 Mo10 O18 155.37(12) . . ?
O21 Mo10 O19 97.91(12) . . ?
O21 Mo10 O20 84.72(12) . . ?
O21 Mo10 O39 86.52(10) . . ?
O0AA Mo11 O16 101.53(14) . . ?
O0AA Mo11 O19 101.20(14) . . ?
O0AA Mo11 O27 102.67(14) . . ?
O0AA Mo11 O29 103.71(14) . . ?
O0AA Mo11 O39 170.95(12) . . ?
O16 Mo11 O19 86.18(12) . . ?
O16 Mo11 O27 154.22(12) . . ?
O16 Mo11 O39 73.50(10) . . ?
O19 Mo11 O27 80.56(11) . . ?
O19 Mo11 O39 71.23(10) . . ?
O27 Mo11 O39 81.31(10) . . ?
O29 Mo11 O16 97.14(12) . . ?
O29 Mo11 O19 153.63(12) . . ?
O29 Mo11 O27 85.65(11) . . ?
O29 Mo11 O39 84.59(11) . . ?
O4 Mo12 O28 80.42(11) . . ?
O4 Mo12 O38 71.79(10) . . ?
O24 Mo12 O4 87.58(12) . . ?
O24 Mo12 O28 154.84(12) . . ?
O24 Mo12 O38 74.50(10) . . ?
O26 Mo12 O4 96.48(13) . . ?
O26 Mo12 O24 104.11(13) . . ?
O26 Mo12 O27 104.50(14) . . ?
O26 Mo12 O28 99.18(13) . . ?
O26 Mo12 O38 168.17(12) . . ?
O27 Mo12 O4 156.16(12) . . ?
O27 Mo12 O24 97.98(12) . . ?
O27 Mo12 O28 85.11(12) . . ?
O27 Mo12 O38 87.30(10) . . ?
O28 Mo12 O38 80.74(10) . . ?
O37 P1 O38 109.34(14) . . ?
O39 P1 O37 109.67(15) . . ?
O39 P1 O38 109.22(14) . . ?
O39 P1 O40 109.31(14) . . ?
O40 P1 O37 109.81(15) . . ?
O40 P1 O38 109.47(14) . . ?
Mo4 O3 Mo5 150.69(16) . . ?
Mo5 O4 Mo12 125.25(14) . . ?
Mo5 O5 Mo6 152.28(16) . . ?
Mo8 O7 Mo6 124.65(14) . . ?
Mo6 O8 Mo4 151.99(16) . . ?
Mo6 O9 Mo7 125.64(14) . . ?
Mo7 O11 Mo8 124.73(14) . . ?
Mo1 O12 Mo7 153.98(17) . . ?
Mo7 O13 Mo9 151.48(16) . . ?
Mo9 O15 Mo1 150.72(16) . . ?
Mo11 O16 Mo9 125.40(14) . . ?
Mo9 O18 Mo10 124.10(14) . . ?
Mo10 O19 Mo11 125.58(15) . . ?
Mo2 O20 Mo10 151.52(16) . . ?
Mo10 O21 Mo0A 151.89(16) . . ?
Mo0A O23 Mo2 151.70(16) . . ?
Mo12 O24 Mo0A 125.21(14) . . ?
Mo0A O25 Mo5 125.82(14) . . ?
Mo12 O27 Mo11 150.99(16) . . ?
Mo8 O28 Mo12 151.63(15) . . ?
Mo11 O29 Mo8 152.63(16) . . ?
Mo1 O31 Mo4 125.66(15) . . ?
Mo2 O33 Mo1 124.41(14) . . ?
Mo4 O35 Mo2 125.06(14) . . ?
Mo6 O37 Mo7 88.94(9) . . ?
Mo8 O37 Mo6 89.15(8) . . ?
Mo8 O37 Mo7 88.72(8) . . ?
P1 O37 Mo6 126.14(15) . . ?
P1 O37 Mo7 125.70(14) . . ?
P1 O37 Mo8 126.18(15) . . ?
Mo0A O38 Mo5 88.82(8) . . ?
Mo12 O38 Mo0A 89.22(8) . . ?
Mo12 O38 Mo5 89.37(8) . . ?
P1 O38 Mo0A 125.72(14) . . ?
P1 O38 Mo5 125.63(14) . . ?
P1 O38 Mo12 126.26(14) . . ?
Mo9 O39 Mo10 89.87(8) . . ?
Mo9 O39 Mo11 88.85(8) . . ?
Mo10 O39 Mo11 88.68(9) . . ?
P1 O39 Mo9 126.08(14) . . ?
P1 O39 Mo10 125.94(14) . . ?
P1 O39 Mo11 125.58(14) . . ?
Mo1 O40 Mo4 88.71(8) . . ?
Mo2 O40 Mo1 89.04(8) . . ?
Mo2 O40 Mo4 89.56(8) . . ?
P1 O40 Mo1 125.56(14) . . ?
P1 O40 Mo2 126.25(15) . . ?
P1 O40 Mo4 125.87(14) . . ?
N4 Cu1 N5 177.58(18) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C0AA N1 H1A 109.5 . . ?
C0AA N1 H1B 109.5 . . ?
C0AA N1 H1C 109.5 . . ?
C9 N2 C1AA 125.5(4) . . ?
C10 N2 C1AA 129.2(4) . . ?
C10 N2 C9 105.3(4) . . ?
C9 N3 N4 106.0(4) . . ?
N3 N4 Cu1 121.4(3) . . ?
C10 N4 Cu1 130.7(3) . . ?
C10 N4 N3 107.9(4) . . ?
N6 N5 Cu1 124.0(3) . . ?
C11 N5 Cu1 128.1(3) . . ?
C11 N5 N6 107.8(4) . . ?
C12 N6 N5 105.6(4) . . ?
C11 N7 C13 127.0(4) . . ?
C12 N7 C11 104.9(4) . . ?
C12 N7 C13 128.0(4) . . ?
H8A N8 H8B 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
C20 N8 H8A 109.5 . . ?
C20 N8 H8B 109.5 . . ?
C20 N8 H8C 109.5 . . ?
N1 C0AA H0AA 109.2 . . ?
N1 C0AA H0AB 109.2 . . ?
N1 C0AA C2 112.0(4) . . ?
H0AA C0AA H0AB 107.9 . . ?
C2 C0AA H0AA 109.2 . . ?
C2 C0AA H0AB 109.2 . . ?
N2 C1AA H1AA 109.0 . . ?
N2 C1AA H1AB 109.0 . . ?
N2 C1AA C7 112.9(4) . . ?
H1AA C1AA H1AB 107.8 . . ?
C7 C1AA H1AA 109.0 . . ?
C7 C1AA H1AB 109.0 . . ?
C3 C2 C0AA 119.2(4) . . ?
C3 C2 C4 118.0(5) . . ?
C4 C2 C0AA 122.7(4) . . ?
C2 C3 H3 119.6 . . ?
C5 C3 C2 120.8(5) . . ?
C5 C3 H3 119.6 . . ?
C2 C4 H4 119.8 . . ?
C6 C4 C2 120.4(4) . . ?
C6 C4 H4 119.8 . . ?
C3 C5 H5 119.3 . . ?
C3 C5 C7 121.4(5) . . ?
C7 C5 H5 119.3 . . ?
C4 C6 H6 119.6 . . ?
C4 C6 C7 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C7 C1AA 118.4(4) . . ?
C5 C7 C6 118.5(5) . . ?
C6 C7 C1AA 123.0(4) . . ?
N2 C9 H9 124.5 . . ?
N3 C9 N2 111.1(4) . . ?
N3 C9 H9 124.5 . . ?
N2 C10 H10 125.2 . . ?
N4 C10 N2 109.7(4) . . ?
N4 C10 H10 125.2 . . ?
N5 C11 N7 110.0(4) . . ?
N5 C11 H11 125.0 . . ?
N7 C11 H11 125.0 . . ?
N6 C12 N7 111.6(4) . . ?
N6 C12 H12 124.2 . . ?
N7 C12 H12 124.2 . . ?
N7 C13 H13A 109.0 . . ?
N7 C13 H13B 109.0 . . ?
N7 C13 C14 112.9(3) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C15 C14 C13 122.6(4) . . ?
C16 C14 C13 117.9(4) . . ?
C16 C14 C15 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
C18 C15 C14 119.6(4) . . ?
C18 C15 H15 120.2 . . ?
C14 C16 H16 119.8 . . ?
C14 C16 C17 120.3(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.5 . . ?
C19 C17 C16 121.0(5) . . ?
C19 C17 H17 119.5 . . ?
C15 C18 H18 119.5 . . ?
C15 C18 C19 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C19 C18 118.5(4) . . ?
C17 C19 C20 121.4(5) . . ?
C18 C19 C20 120.0(4) . . ?
N8 C20 C19 108.9(4) . . ?
N8 C20 H20A 109.9 . . ?
N8 C20 H20B 109.9 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
H1WA O1W H1WB 104.5 . . ?

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
O0AA Mo11 O16 Mo9 -171.82(18) . . . . ?
O0AA Mo11 O29 Mo8 127.7(3) . . . . ?
O1 Mo5 O4 Mo12 -166.69(18) . . . . ?
O1 Mo5 O5 Mo6 132.9(4) . . . . ?
O3 Mo4 O35 Mo2 85.78(18) . . . . ?
O3 Mo5 O4 Mo12 -5.0(4) . . . . ?
O3 Mo5 O5 Mo6 32.9(4) . . . . ?
O4 Mo5 O5 Mo6 -121.8(4) . . . . ?
O4 Mo12 O24 Mo0A -69.58(18) . . . . ?
O4 Mo12 O27 Mo11 -21.2(5) . . . . ?
O5 Mo5 O4 Mo12 87.66(18) . . . . ?
O5 Mo6 O8 Mo4 29.3(3) . . . . ?
O5 Mo6 O9 Mo7 -4.5(4) . . . . ?
O6 Mo6 O8 Mo4 129.4(4) . . . . ?
O6 Mo6 O9 Mo7 -168.77(19) . . . . ?
O7 Mo6 O8 Mo4 -27.6(6) . . . . ?
O7 Mo6 O9 Mo7 -69.15(19) . . . . ?
O7 Mo8 O28 Mo12 -126.7(3) . . . . ?
O8 Mo4 O3 Mo5 29.3(3) . . . . ?
O8 Mo4 O35 Mo2 -9.2(4) . . . . ?
O8 Mo6 O9 Mo7 86.23(19) . . . . ?
O9 Mo6 O8 Mo4 -125.8(4) . . . . ?
O9 Mo7 O11 Mo8 -71.09(19) . . . . ?
O9 Mo7 O13 Mo9 -30.6(5) . . . . ?
O10 Mo7 O11 Mo8 -169.8(2) . . . . ?
O10 Mo7 O13 Mo9 127.5(3) . . . . ?
O11 Mo7 O13 Mo9 -127.1(3) . . . . ?
O11 Mo8 O7 Mo6 -69.18(18) . . . . ?
O11 Mo8 O28 Mo12 -31.2(6) . . . . ?
O12 Mo1 O31 Mo4 84.48(19) . . . . ?
O12 Mo7 O11 Mo8 -9.4(4) . . . . ?
O12 Mo7 O13 Mo9 27.0(3) . . . . ?
O13 Mo7 O11 Mo8 83.84(19) . . . . ?
O13 Mo9 O15 Mo1 29.6(3) . . . . ?
O13 Mo9 O18 Mo10 -6.1(4) . . . . ?
O14 Mo9 O15 Mo1 131.7(3) . . . . ?
O14 Mo9 O18 Mo10 -166.79(18) . . . . ?
O15 Mo1 O12 Mo7 28.1(4) . . . . ?
O15 Mo1 O31 Mo4 -9.1(4) . . . . ?
O15 Mo9 O18 Mo10 87.77(18) . . . . ?
O16 Mo9 O15 Mo1 -29.5(6) . . . . ?
O16 Mo9 O18 Mo10 -69.04(17) . . . . ?
O16 Mo11 O29 Mo8 -128.6(3) . . . . ?
O17 Mo10 O19 Mo11 -171.3(4) . . . . ?
O17 Mo10 O21 Mo0A 129.3(6) . . . . ?
O17A Mo10 O19 Mo11 -164.2(5) . . . . ?
O17A Mo10 O21 Mo0A 132.8(6) . . . . ?
O18 Mo9 O15 Mo1 -125.4(3) . . . . ?
O18 Mo10 O19 Mo11 -69.49(18) . . . . ?
O18 Mo10 O21 Mo0A -23.0(5) . . . . ?
O19 Mo10 O21 Mo0A -124.6(3) . . . . ?
O19 Mo11 O16 Mo9 -71.15(18) . . . . ?
O19 Mo11 O29 Mo8 -32.7(5) . . . . ?
O20 Mo2 O33 Mo1 86.97(19) . . . . ?
O20 Mo10 O19 Mo11 -8.1(4) . . . . ?
O20 Mo10 O21 Mo0A 30.4(3) . . . . ?
O21 Mo0A O23 Mo2 23.6(3) . . . . ?
O21 Mo0A O25 Mo5 -9.8(4) . . . . ?
O21 Mo10 O19 Mo11 86.40(18) . . . . ?
O22 Mo0A O23 Mo2 121.4(5) . . . . ?
O22 Mo0A O25 Mo5 -166.3(5) . . . . ?
O22A Mo0A O23 Mo2 129.6(5) . . . . ?
O22A Mo0A O25 Mo5 -171.8(5) . . . . ?
O23 Mo0A O25 Mo5 84.49(19) . . . . ?
O23 Mo2 O20 Mo10 30.0(3) . . . . ?
O23 Mo2 O33 Mo1 -8.2(4) . . . . ?
O24 Mo0A O23 Mo2 -35.9(5) . . . . ?
O24 Mo0A O25 Mo5 -69.60(18) . . . . ?
O24 Mo12 O27 Mo11 -123.4(3) . . . . ?
O25 Mo0A O23 Mo2 -130.8(3) . . . . ?
O25 Mo5 O4 Mo12 -67.83(18) . . . . ?
O25 Mo5 O5 Mo6 -23.1(6) . . . . ?
O26 Mo12 O24 Mo0A -165.66(18) . . . . ?
O26 Mo12 O27 Mo11 129.7(3) . . . . ?
O27 Mo11 O16 Mo9 -12.2(4) . . . . ?
O27 Mo11 O29 Mo8 25.7(3) . . . . ?
O27 Mo12 O24 Mo0A 87.14(19) . . . . ?
O28 Mo8 O7 Mo6 86.66(18) . . . . ?
O28 Mo12 O24 Mo0A -8.4(4) . . . . ?
O28 Mo12 O27 Mo11 31.4(3) . . . . ?
O29 Mo8 O7 Mo6 -4.9(4) . . . . ?
O29 Mo8 O28 Mo12 27.9(3) . . . . ?
O29 Mo11 O16 Mo9 82.56(19) . . . . ?
O30 Mo8 O7 Mo6 -168.71(18) . . . . ?
O30 Mo8 O28 Mo12 130.7(3) . . . . ?
O31 Mo1 O12 Mo7 -126.7(4) . . . . ?
O31 Mo4 O3 Mo5 -29.1(6) . . . . ?
O31 Mo4 O35 Mo2 -69.85(18) . . . . ?
O32 Mo1 O12 Mo7 128.0(4) . . . . ?
O32 Mo1 O31 Mo4 -169.22(18) . . . . ?
O33 Mo1 O12 Mo7 -26.4(6) . . . . ?
O33 Mo1 O31 Mo4 -70.27(18) . . . . ?
O33 Mo2 O20 Mo10 -123.8(3) . . . . ?
O34 Mo2 O20 Mo10 131.8(3) . . . . ?
O34 Mo2 O33 Mo1 -166.96(19) . . . . ?
O35 Mo2 O20 Mo10 -24.5(5) . . . . ?
O35 Mo2 O33 Mo1 -68.96(18) . . . . ?
O35 Mo4 O3 Mo5 -125.1(3) . . . . ?
O36 Mo4 O3 Mo5 129.4(3) . . . . ?
O36 Mo4 O35 Mo2 -168.10(18) . . . . ?
O37 Mo6 O8 Mo4 -52.5(3) . . . . ?
O37 Mo6 O9 Mo7 2.67(16) . . . . ?
O37 Mo7 O11 Mo8 0.67(16) . . . . ?
O37 Mo7 O13 Mo9 -53.6(3) . . . . ?
O37 Mo8 O7 Mo6 3.33(15) . . . . ?
O37 Mo8 O28 Mo12 -53.2(3) . . . . ?
O37 P1 O38 Mo0A -173.84(15) . . . . ?
O37 P1 O38 Mo5 -54.9(2) . . . . ?
O37 P1 O38 Mo12 65.7(2) . . . . ?
O37 P1 O39 Mo9 65.2(2) . . . . ?
O37 P1 O39 Mo10 -173.17(15) . . . . ?
O37 P1 O39 Mo11 -54.2(2) . . . . ?
O37 P1 O40 Mo1 -54.1(2) . . . . ?
O37 P1 O40 Mo2 -174.03(15) . . . . ?
O37 P1 O40 Mo4 64.7(2) . . . . ?
O38 Mo0A O23 Mo2 -57.6(3) . . . . ?
O38 Mo0A O25 Mo5 1.65(15) . . . . ?
O38 Mo5 O4 Mo12 3.61(15) . . . . ?
O38 Mo5 O5 Mo6 -48.9(4) . . . . ?
O38 Mo12 O24 Mo0A 2.19(15) . . . . ?
O38 Mo12 O27 Mo11 -49.5(3) . . . . ?
O38 P1 O37 Mo6 66.0(2) . . . . ?
O38 P1 O37 Mo7 -174.24(15) . . . . ?
O38 P1 O37 Mo8 -54.8(2) . . . . ?
O38 P1 O39 Mo9 -175.03(15) . . . . ?
O38 P1 O39 Mo10 -53.4(2) . . . . ?
O38 P1 O39 Mo11 65.56(19) . . . . ?
O38 P1 O40 Mo1 -174.17(15) . . . . ?
O38 P1 O40 Mo2 65.9(2) . . . . ?
O38 P1 O40 Mo4 -55.3(2) . . . . ?
O39 Mo9 O15 Mo1 -51.8(3) . . . . ?
O39 Mo9 O18 Mo10 3.51(14) . . . . ?
O39 Mo10 O19 Mo11 2.26(15) . . . . ?
O39 Mo10 O21 Mo0A -50.9(3) . . . . ?
O39 Mo11 O16 Mo9 0.39(15) . . . . ?
O39 Mo11 O29 Mo8 -56.0(3) . . . . ?
O39 P1 O37 Mo6 -174.29(15) . . . . ?
O39 P1 O37 Mo7 -54.5(2) . . . . ?
O39 P1 O37 Mo8 64.9(2) . . . . ?
O39 P1 O38 Mo0A 66.1(2) . . . . ?
O39 P1 O38 Mo5 -174.88(15) . . . . ?
O39 P1 O38 Mo12 -54.3(2) . . . . ?
O39 P1 O40 Mo1 66.2(2) . . . . ?
O39 P1 O40 Mo2 -53.7(2) . . . . ?
O39 P1 O40 Mo4 -174.89(15) . . . . ?
O40 Mo1 O12 Mo7 -53.3(4) . . . . ?
O40 Mo1 O31 Mo4 1.63(15) . . . . ?
O40 Mo2 O20 Mo10 -49.9(3) . . . . ?
O40 Mo2 O33 Mo1 2.82(16) . . . . ?
O40 Mo4 O3 Mo5 -52.0(3) . . . . ?
O40 Mo4 O35 Mo2 1.83(15) . . . . ?
O40 P1 O37 Mo6 -54.2(2) . . . . ?
O40 P1 O37 Mo7 65.6(2) . . . . ?
O40 P1 O37 Mo8 -174.92(15) . . . . ?
O40 P1 O38 Mo0A -53.5(2) . . . . ?
O40 P1 O38 Mo5 65.5(2) . . . . ?
O40 P1 O38 Mo12 -173.94(15) . . . . ?
O40 P1 O39 Mo9 -55.3(2) . . . . ?
O40 P1 O39 Mo10 66.39(19) . . . . ?
O40 P1 O39 Mo11 -174.69(14) . . . . ?
Cu1 N4 C10 N2 176.9(3) . . . . ?
Cu1 N5 N6 C12 -178.4(3) . . . . ?
Cu1 N5 C11 N7 178.1(3) . . . . ?
N1 C0AA C2 C3 -78.3(6) . . . . ?
N1 C0AA C2 C4 104.4(5) . . . . ?
N2 C1AA C7 C5 -121.8(5) . . . . ?
N2 C1AA C7 C6 59.6(6) . . . . ?
N3 N4 C10 N2 -1.4(5) . . . . ?
N4 N3 C9 N2 0.9(6) . . . . ?
N5 N6 C12 N7 0.1(5) . . . . ?
N6 N5 C11 N7 -0.8(5) . . . . ?
N7 C13 C14 C15 -25.7(6) . . . . ?
N7 C13 C14 C16 154.1(5) . . . . ?
C0AA C2 C3 C5 -178.1(5) . . . . ?
C0AA C2 C4 C6 178.7(4) . . . . ?
C1AA N2 C9 N3 -179.1(4) . . . . ?
C1AA N2 C10 N4 179.1(4) . . . . ?
C2 C3 C5 C7 0.3(8) . . . . ?
C2 C4 C6 C7 -1.6(7) . . . . ?
C3 C2 C4 C6 1.4(7) . . . . ?
C3 C5 C7 C1AA -179.0(5) . . . . ?
C3 C5 C7 C6 -0.4(8) . . . . ?
C4 C2 C3 C5 -0.8(8) . . . . ?
C4 C6 C7 C1AA 179.5(4) . . . . ?
C4 C6 C7 C5 1.0(7) . . . . ?
C9 N2 C1AA C7 -151.9(5) . . . . ?
C9 N2 C10 N4 1.9(5) . . . . ?
C9 N3 N4 Cu1 -178.2(3) . . . . ?
C9 N3 N4 C10 0.3(5) . . . . ?
C10 N2 C1AA C7 31.4(7) . . . . ?
C10 N2 C9 N3 -1.7(6) . . . . ?
C11 N5 N6 C12 0.5(5) . . . . ?
C11 N7 C12 N6 -0.5(5) . . . . ?
C11 N7 C13 C14 -87.3(5) . . . . ?
C12 N7 C11 N5 0.8(5) . . . . ?
C12 N7 C13 C14 89.4(5) . . . . ?
C13 N7 C11 N5 178.1(4) . . . . ?
C13 N7 C12 N6 -177.8(4) . . . . ?
C13 C14 C15 C18 179.8(4) . . . . ?
C13 C14 C16 C17 -178.8(6) . . . . ?
C14 C15 C18 C19 -1.6(7) . . . . ?
C14 C16 C17 C19 -0.6(10) . . . . ?
C15 C14 C16 C17 1.1(9) . . . . ?
C15 C18 C19 C17 2.1(8) . . . . ?
C15 C18 C19 C20 179.1(4) . . . . ?
C16 C14 C15 C18 0.0(7) . . . . ?
C16 C17 C19 C18 -1.0(9) . . . . ?
C16 C17 C19 C20 -178.0(6) . . . . ?
C17 C19 C20 N8 96.9(6) . . . . ?
C18 C19 C20 N8 -80.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
