# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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 
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data_m5869_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2280692'
loop_
_audit_author_name
_audit_author_address
'Qiuxia Han'
; College of Chemistry and Molecular Sciences, Henan University,
China
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2021-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H36 Cu2 N18 O65.5 P2 W18, 4(O), 0.5(Cl)'
_chemical_formula_sum            'C54 H36 Cl0.50 Cu2 N18 O69.50 P2 W18'
_chemical_formula_weight         5565.05
_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'
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                   14.1811(16)
_cell_length_b                   17.970(3)
_cell_length_c                   20.978(2)
_cell_angle_alpha                91.429(6)
_cell_angle_beta                 92.792(3)
_cell_angle_gamma                99.305(6)
_cell_volume                     5266.5(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      2.308
_shelx_estimated_absorpt_T_max   0.296
_shelx_estimated_absorpt_T_min   0.196
_exptl_absorpt_coefficient_mu    20.111
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0930 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.6100.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    3.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4941
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66019
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         2.170
_diffrn_ambient_temperature      168.08
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II 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                15510
_reflns_number_total             18720
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.035
_refine_diff_density_min         -2.534
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1465
_refine_ls_number_reflns         18720
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+65.1509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0863
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C13(H13), C25(H25), C24(H24), C22(H22), C21(H21),
 C35(H35), C34(H34), C33(H33), C32(H32), C41(H41), C42(H42), C45(H45), C44(H44),
  C55(H55), C54(H54), C53(H53), C52(H52), C50(H50), C49(H49), C48(H48),
 C47(H47), C4(H4), C5(H5), C7(H7), C10(H10), C9(H9), C14(H14), C27(H27),
 C28(H28), C29(H29), C30(H30), C1(H1), C8AA(H8AA), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.24558(3) 0.50340(2) 0.09323(2) 0.02588(10) Uani 1 1 d . . . . .
Cu1 Cu 0.66525(9) 0.86164(8) 0.45967(6) 0.0346(3) Uani 1 1 d . . . . .
N3 N 0.7069(7) 0.9293(5) 0.3876(4) 0.037(2) Uani 1 1 d . . . . .
C17 C 0.8387(11) 1.0718(7) 0.1273(6) 0.047(3) Uani 1 1 d . . . . .
W2 W 0.19730(3) 0.56629(2) 0.37610(2) 0.02767(10) Uani 1 1 d . . . . .
Cu2 Cu 0.59833(9) 0.58185(7) 1.03099(6) 0.0294(3) Uani 1 1 d . . . . .
N7 N 0.5931(7) 0.8253(5) 0.5367(4) 0.032(2) Uani 1 1 d . . . . .
N4 N 0.7662(9) 1.0917(6) 0.0947(5) 0.052(3) Uani 1 1 d . . . . .
W3 W 0.03680(3) 0.46208(2) 0.16952(2) 0.02821(10) Uani 1 1 d . . . . .
N9 N 0.5501(6) 0.6444(5) 0.9627(4) 0.0276(19) Uani 1 1 d . . . . .
C18 C 0.6853(10) 1.0839(7) 0.1250(6) 0.044(3) Uani 1 1 d . . . . .
W4 W 0.24786(3) 0.43855(2) 0.24463(2) 0.02787(10) Uani 1 1 d . . . . .
N13 N 0.6273(6) 0.5228(5) 1.1077(4) 0.030(2) Uani 1 1 d . . . . .
N5 N 0.6738(8) 1.0610(5) 0.1834(5) 0.045(3) Uani 1 1 d . . . . .
W5 W 0.42098(3) 0.67287(3) 0.14714(2) 0.02840(10) Uani 1 1 d . . . . .
C16 C 0.7502(9) 1.0391(6) 0.2109(6) 0.040(3) Uani 1 1 d . . . . .
W6 W 0.45098(3) 0.80945(3) 0.35361(2) 0.02800(10) Uani 1 1 d . . . . .
N6 N 0.8353(8) 1.0432(6) 0.1855(5) 0.049(3) Uani 1 1 d . . . . .
W7 W 0.32879(3) 0.96508(2) 0.40876(2) 0.02922(10) Uani 1 1 d . . . . .
C11 C 0.7386(8) 1.0047(6) 0.2757(5) 0.035(3) Uani 1 1 d . . . . .
W8 W 0.22829(3) 0.76721(3) 0.43859(2) 0.02981(10) Uani 1 1 d . . . . .
C15 C 0.8013(10) 0.9598(7) 0.2996(7) 0.052(4) Uani 1 1 d . . . . .
H15 H 0.856741 0.954090 0.277567 0.063 Uiso 1 1 calc R . . . .
W9 W 0.19495(3) 0.69595(3) 0.06014(2) 0.03022(10) Uani 1 1 d . . . . .
C12 C 0.6610(8) 1.0139(7) 0.3102(6) 0.038(3) Uani 1 1 d . . . . .
H12 H 0.617459 1.045637 0.295740 0.046 Uiso 1 1 calc R . . . .
W10 W 0.02111(3) 0.78927(3) 0.36247(2) 0.03135(11) Uani 1 1 d . . . . .
W11 W 0.11810(3) 0.98816(2) 0.32990(2) 0.03093(11) Uani 1 1 d . . . . .
W12 W 0.22643(3) 0.89633(3) 0.12446(2) 0.03159(11) Uani 1 1 d . . . . .
W13 W -0.01127(3) 0.58982(3) 0.30097(2) 0.03157(11) Uani 1 1 d . . . . .
W14 W 0.32975(3) 1.02913(2) 0.25767(2) 0.03255(11) Uani 1 1 d . . . . .
W15 W 0.01866(3) 0.85403(3) 0.19719(2) 0.03327(11) Uani 1 1 d . . . . .
W16 W -0.01001(3) 0.65502(3) 0.13589(2) 0.03340(11) Uani 1 1 d . . . . .
W17 W 0.45399(3) 0.87424(3) 0.20556(2) 0.03435(11) Uani 1 1 d . . . . .
W18 W 0.42115(3) 0.60780(3) 0.29474(2) 0.03441(11) Uani 1 1 d . . . . .
P00L P 0.20097(17) 0.62510(13) 0.21681(12) 0.0184(5) Uani 1 1 d . . . . .
P00M P 0.23405(17) 0.83747(14) 0.28359(12) 0.0191(5) Uani 1 1 d . . . . .
O1 O 0.3349(4) 0.8173(4) 0.2778(3) 0.0238(15) Uani 1 1 d . . . . .
O2 O 0.3083(5) 0.6537(4) 0.2247(3) 0.0253(15) Uani 1 1 d . . . . .
O3 O 0.1775(5) 0.7883(4) 0.3321(3) 0.0270(16) Uani 1 1 d . . . . .
O4 O 0.1527(5) 0.6699(4) 0.1676(3) 0.0296(16) Uani 1 1 d . . . . .
O5 O 0.1955(5) 0.5843(4) 0.0586(3) 0.0282(16) Uani 1 1 d . . . . .
O6 O 0.1951(5) 0.6638(4) 0.4137(3) 0.0277(16) Uani 1 1 d . . . . .
O7 O 0.5165(5) 0.8569(4) 0.2852(3) 0.0295(16) Uani 1 1 d . . . . .
O8 O 0.0085(5) 0.6842(4) 0.3447(3) 0.0294(16) Uani 1 1 d . . . . .
O9 O 0.3559(5) 0.5691(4) 0.1197(3) 0.0282(16) Uani 1 1 d . . . . .
O10 O -0.0059(5) 0.8044(4) 0.2751(3) 0.0326(17) Uani 1 1 d . . . . .
O11 O 0.0580(5) 0.6719(4) 0.0589(3) 0.0294(16) Uani 1 1 d . . . . .
O12 O 0.3494(5) 0.8725(4) 0.1469(3) 0.0319(17) Uani 1 1 d . . . . .
O13 O 0.3600(5) 0.5092(4) 0.2611(3) 0.0287(16) Uani 1 1 d . . . . .
C13 C 0.6477(8) 0.9759(6) 0.3662(6) 0.037(3) Uani 1 1 d . . . . .
H13 H 0.594991 0.982860 0.390682 0.045 Uiso 1 1 calc R . . . .
O14 O 0.1146(5) 0.4498(4) 0.0967(3) 0.0323(17) Uani 1 1 d . . . . .
C25 C 0.6305(8) 0.7918(6) 0.5856(5) 0.035(3) Uani 1 1 d . . . . .
H25 H 0.693726 0.781279 0.583147 0.042 Uiso 1 1 calc R . . . .
O15 O 0.4813(5) 0.6294(4) 0.2169(3) 0.0290(16) Uani 1 1 d . . . . .
C24 C 0.5815(8) 0.7714(6) 0.6402(5) 0.036(3) Uani 1 1 d . . . . .
H24 H 0.609502 0.747014 0.674132 0.043 Uiso 1 1 calc R . . . .
O16 O 0.0961(5) 0.7773(4) 0.4392(3) 0.0286(16) Uani 1 1 d . . . . .
C23 C 0.4880(7) 0.7890(6) 0.6424(5) 0.030(2) Uani 1 1 d . . . . .
O17 O 0.0942(5) 0.9017(4) 0.1315(3) 0.0288(16) Uani 1 1 d . . . . .
C22 C 0.4498(8) 0.8229(6) 0.5914(5) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.386339 0.833618 0.591516 0.039 Uiso 1 1 calc R . . . .
O18 O 0.0064(5) 0.7601(4) 0.1543(3) 0.0305(17) Uani 1 1 d . . . . .
C21 C 0.5053(8) 0.8411(6) 0.5399(5) 0.030(2) Uani 1 1 d . . . . .
H21 H 0.479498 0.865876 0.505293 0.036 Uiso 1 1 calc R . . . .
O19 O 0.1546(5) 0.6243(4) 0.2813(3) 0.0251(15) Uani 1 1 d . . . . .
C26 C 0.1933(8) 0.7783(6) 0.7490(6) 0.038(3) Uani 1 1 d . . . . .
O20 O 0.3509(5) 0.7675(4) 0.4054(3) 0.0291(16) Uani 1 1 d . . . . .
C38 C 0.2952(7) 0.7704(5) 0.7508(5) 0.029(2) Uani 1 1 d . . . . .
O21 O 0.3217(5) 0.7038(4) 0.0942(3) 0.0292(16) Uani 1 1 d . . . . .
N10 N 0.3405(7) 0.7840(5) 0.6969(4) 0.035(2) Uani 1 1 d . . . . .
O22 O 0.4222(5) 0.9661(4) 0.2400(3) 0.0305(17) Uani 1 1 d . . . . .
C37 C 0.4326(7) 0.7721(6) 0.7000(5) 0.028(2) Uani 1 1 d . . . . .
O23 O 0.0644(5) 0.9438(4) 0.2521(3) 0.0324(17) Uani 1 1 d . . . . .
O24 O 0.1936(5) 0.7973(4) 0.0853(3) 0.0310(17) Uani 1 1 d . . . . .
O25 O 0.3253(5) 0.6004(4) 0.3550(3) 0.0304(17) Uani 1 1 d . . . . .
O26 O -0.0329(5) 0.6373(4) 0.2234(3) 0.0297(16) Uani 1 1 d . . . . .
O27 O 0.4554(5) 0.7142(4) 0.3203(3) 0.0262(15) Uani 1 1 d . . . . .
O28 O 0.0035(5) 0.5028(4) 0.2469(3) 0.0296(16) Uani 1 1 d . . . . .
O29 O 0.0606(5) 0.5494(4) 0.3677(3) 0.0297(16) Uani 1 1 d . . . . .
O30 O 0.3736(5) 1.0366(4) 0.3452(4) 0.0382(19) Uani 1 1 d . . . . .
O31 O 0.4198(5) 0.9074(4) 0.3832(3) 0.0278(16) Uani 1 1 d . . . . .
O32 O 0.1149(5) 0.4016(4) 0.2155(4) 0.0344(18) Uani 1 1 d . . . . .
O33 O 0.2599(5) 0.8772(4) 0.4407(4) 0.0314(17) Uani 1 1 d . . . . .
O34 O 0.2097(5) 1.0557(4) 0.2847(4) 0.0353(18) Uani 1 1 d . . . . .
O35 O 0.4541(5) 0.7702(4) 0.1821(3) 0.0316(17) Uani 1 1 d . . . . .
O36 O 0.2785(5) 0.4334(4) 0.1571(3) 0.0321(17) Uani 1 1 d . . . . .
O37 O 0.1798(5) 0.8332(4) 0.2185(3) 0.0268(16) Uani 1 1 d . . . . .
O38 O 0.0031(5) 0.5492(4) 0.1289(3) 0.0309(17) Uani 1 1 d . . . . .
O39 O 0.2600(5) 0.9805(4) 0.1836(3) 0.0328(17) Uani 1 1 d . . . . .
O40 O 0.2103(5) 1.0061(4) 0.4024(3) 0.0338(18) Uani 1 1 d . . . . .
O41 O 0.2004(5) 0.4819(4) 0.3169(3) 0.0311(17) Uani 1 1 d . . . . .
O42 O 0.0644(5) 0.8972(4) 0.3690(3) 0.0321(17) Uani 1 1 d . . . . .
O43 O 0.1882(4) 0.5405(4) 0.1912(3) 0.0222(15) Uani 1 1 d . . . . .
O44 O 0.5501(5) 0.8176(4) 0.4079(3) 0.0341(17) Uani 1 1 d . . . . .
O45 O 0.2808(6) 0.3572(4) 0.2727(4) 0.0386(19) Uani 1 1 d . . . . .
O46 O 0.2459(6) 0.9475(4) 0.0574(4) 0.042(2) Uani 1 1 d . . . . .
O47 O 0.2106(6) 0.7074(5) -0.0201(4) 0.043(2) Uani 1 1 d . . . . .
O48 O 0.2811(5) 0.4601(4) 0.0264(3) 0.0348(18) Uani 1 1 d . . . . .
N12 N 0.4763(6) 0.7460(5) 0.7503(4) 0.030(2) Uani 1 1 d . . . . .
O49 O -0.0881(5) 0.7897(5) 0.3957(4) 0.042(2) Uani 1 1 d . . . . .
C36 C 0.4249(7) 0.7366(5) 0.8017(5) 0.026(2) Uani 1 1 d . . . . .
N11 N 0.3332(6) 0.7475(5) 0.8047(4) 0.032(2) Uani 1 1 d . . . . .
O50 O 0.3791(5) 1.0110(4) 0.4778(4) 0.0373(18) Uani 1 1 d . . . . .
C31 C 0.4705(7) 0.7090(6) 0.8599(5) 0.029(2) Uani 1 1 d . . . . .
O51 O -0.1249(6) 0.6440(5) 0.1017(4) 0.050(2) Uani 1 1 d . . . . .
C35 C 0.5662(8) 0.7054(6) 0.8638(5) 0.033(3) Uani 1 1 d . . . . .
H35 H 0.606019 0.724150 0.830717 0.040 Uiso 1 1 calc R . . . .
O52 O 0.5106(5) 0.6738(5) 0.0953(4) 0.041(2) Uani 1 1 d . . . . .
C34 C 0.6044(8) 0.6738(6) 0.9172(5) 0.030(2) Uani 1 1 d . . . . .
H34 H 0.671294 0.673309 0.920956 0.036 Uiso 1 1 calc R . . . .
O53 O -0.0614(6) 0.3954(4) 0.1476(4) 0.044(2) Uani 1 1 d . . . . .
C33 C 0.4562(8) 0.6494(6) 0.9595(5) 0.033(3) Uani 1 1 d . . . . .
H33 H 0.417814 0.629473 0.992917 0.040 Uiso 1 1 calc R . . . .
O54 O -0.0898(6) 0.8774(5) 0.1741(4) 0.046(2) Uani 1 1 d . . . . .
C32 C 0.4136(8) 0.6825(6) 0.9091(5) 0.032(3) Uani 1 1 d . . . . .
H32 H 0.347740 0.686888 0.908352 0.039 Uiso 1 1 calc R . . . .
O55 O 0.5508(6) 0.9114(5) 0.1623(4) 0.047(2) Uani 1 1 d . . . . .
C41 C 0.5566(8) 0.5004(6) 1.1457(5) 0.033(3) Uani 1 1 d . . . . .
H41 H 0.493765 0.507201 1.132150 0.040 Uiso 1 1 calc R . . . .
O56 O 0.0426(6) 1.0492(4) 0.3490(4) 0.041(2) Uani 1 1 d . . . . .
C42 C 0.5692(8) 0.4679(6) 1.2031(5) 0.033(3) Uani 1 1 d . . . . .
H42 H 0.516499 0.454369 1.229033 0.040 Uiso 1 1 calc R . . . .
O57 O 0.3799(6) 1.1137(4) 0.2292(4) 0.045(2) Uani 1 1 d . . . . .
O58 O 0.2126(6) 0.5185(4) 0.4444(4) 0.0395(19) Uani 1 1 d . . . . .
O59 O -0.1246(6) 0.5585(5) 0.3241(4) 0.044(2) Uani 1 1 d . . . . .
O60 O 0.5156(6) 0.5784(5) 0.3382(4) 0.051(2) Uani 1 1 d . . . . .
O61 O 0.2472(5) 0.9221(4) 0.3094(3) 0.0242(15) Uani 1 1 d . . . . .
O62 O 0.2506(6) 0.7562(5) 0.5189(4) 0.045(2) Uani 1 1 d . . . . .
C57 C 0.6769(7) 0.4262(6) 1.2872(5) 0.028(2) Uani 1 1 d . . . . .
C45 C 0.7146(8) 0.5074(7) 1.1253(5) 0.038(3) Uani 1 1 d . . . . .
H45 H 0.765233 0.520126 1.097482 0.045 Uiso 1 1 calc R . . . .
C44 C 0.7336(8) 0.4739(7) 1.1819(5) 0.037(3) Uani 1 1 d . . . . .
H44 H 0.795974 0.463744 1.192823 0.045 Uiso 1 1 calc R . . . .
C43 C 0.6592(7) 0.4551(6) 1.2231(5) 0.029(2) Uani 1 1 d . . . . .
N16 N 0.6040(7) 0.4227(5) 1.3266(4) 0.035(2) Uani 1 1 d . . . . .
C58 C 0.6249(8) 0.4056(6) 1.3862(5) 0.035(3) Uani 1 1 d . . . . .
N18 N 0.7626(7) 0.4087(5) 1.3030(4) 0.032(2) Uani 1 1 d . . . . .
C56 C 0.7755(8) 0.3954(6) 1.3651(5) 0.032(2) Uani 1 1 d . . . . .
N17 N 0.7094(6) 0.3925(5) 1.4087(4) 0.034(2) Uani 1 1 d . . . . .
C46 C 0.5449(8) 0.3988(6) 1.4304(5) 0.032(2) Uani 1 1 d . . . . .
C51 C 0.8729(8) 0.3831(7) 1.3884(6) 0.037(3) Uani 1 1 d . . . . .
C55 C 0.9440(9) 0.3773(6) 1.3462(6) 0.041(3) Uani 1 1 d . . . . .
H55 H 0.932136 0.380794 1.301486 0.049 Uiso 1 1 calc R . . . .
C54 C 1.0320(10) 0.3664(9) 1.3711(9) 0.070(5) Uani 1 1 d . . . . .
H54 H 1.080285 0.359947 1.342522 0.084 Uiso 1 1 calc R . . . .
N15 N 1.0521(9) 0.3644(8) 1.4333(7) 0.073(4) Uani 1 1 d . . . . .
C53 C 0.9829(11) 0.3724(10) 1.4741(9) 0.079(5) Uani 1 1 d . . . . .
H53 H 0.996518 0.370420 1.518762 0.094 Uiso 1 1 calc R . . . .
C52 C 0.8954(9) 0.3832(8) 1.4528(6) 0.050(3) Uani 1 1 d . . . . .
H52 H 0.848937 0.390845 1.482354 0.059 Uiso 1 1 calc R . . . .
C50 C 0.5525(9) 0.3630(7) 1.4887(5) 0.041(3) Uani 1 1 d . . . . .
H50 H 0.608565 0.343170 1.501038 0.049 Uiso 1 1 calc R . . . .
C49 C 0.4755(11) 0.3575(8) 1.5277(6) 0.053(4) Uani 1 1 d . . . . .
H49 H 0.479003 0.332774 1.567011 0.064 Uiso 1 1 calc R . . . .
N14 N 0.3961(9) 0.3861(7) 1.5115(6) 0.058(3) Uani 1 1 d . . . . .
C48 C 0.3916(10) 0.4224(9) 1.4574(7) 0.065(4) Uani 1 1 d . . . . .
H48 H 0.337832 0.446608 1.448491 0.078 Uiso 1 1 calc R . . . .
C47 C 0.4613(10) 0.4264(8) 1.4135(7) 0.053(4) Uani 1 1 d . . . . .
H47 H 0.452528 0.447426 1.372973 0.063 Uiso 1 1 calc R . . . .
C3 C 0.9334(12) 1.0815(8) 0.0966(7) 0.061(4) Uani 1 1 d . . . . .
C4 C 1.0133(12) 1.0620(9) 0.1251(9) 0.083(6) Uani 1 1 d . . . . .
H4 H 1.009006 1.039452 0.165506 0.100 Uiso 1 1 calc R . . . .
C5 C 1.1013(13) 1.0738(10) 0.0974(10) 0.084(6) Uani 1 1 d . . . . .
H5 H 1.157281 1.062532 0.119212 0.101 Uiso 1 1 calc R . . . .
N1 N 1.1042(13) 1.1022(9) 0.0375(8) 0.096(5) Uani 1 1 d . . . . .
C6 C 0.6006(10) 1.1019(7) 0.0861(6) 0.048(3) Uani 1 1 d . . . . .
C7 C 0.6103(13) 1.1364(9) 0.0288(7) 0.067(4) Uani 1 1 d . . . . .
H7 H 0.671969 1.153103 0.013626 0.081 Uiso 1 1 calc R . . . .
C10 C 0.5082(11) 1.0808(9) 0.1085(8) 0.066(4) Uani 1 1 d . . . . .
H10 H 0.499240 1.057353 0.148275 0.079 Uiso 1 1 calc R . . . .
C9 C 0.4340(13) 1.0949(10) 0.0721(9) 0.080(5) Uani 1 1 d . . . . .
H9 H 0.372098 1.082154 0.088018 0.096 Uiso 1 1 calc R . . . .
C14 C 0.7835(10) 0.9242(8) 0.3542(6) 0.052(3) Uani 1 1 d . . . . .
H14 H 0.827683 0.893751 0.369923 0.063 Uiso 1 1 calc R . . . .
C27 C 0.1512(8) 0.8082(6) 0.6972(7) 0.043(3) Uani 1 1 d . . . . .
H27 H 0.187284 0.823371 0.661370 0.051 Uiso 1 1 calc R . . . .
C28 C 0.0559(10) 0.8160(8) 0.6978(8) 0.062(4) Uani 1 1 d . . . . .
H28 H 0.027143 0.837903 0.662628 0.074 Uiso 1 1 calc R . . . .
N8 N 0.0039(8) 0.7934(6) 0.7467(7) 0.059(3) Uani 1 1 d . . . . .
C29 C 0.0426(9) 0.7634(7) 0.7981(8) 0.053(4) Uani 1 1 d . . . . .
H29 H 0.003616 0.747402 0.832351 0.064 Uiso 1 1 calc R . . . .
C30 C 0.1398(8) 0.7555(6) 0.8016(6) 0.039(3) Uani 1 1 d . . . . .
H30 H 0.167929 0.735547 0.838043 0.047 Uiso 1 1 calc R . . . .
C1 C 1.0268(16) 1.1201(12) 0.0096(10) 0.095(6) Uani 1 1 d . U . . .
H1 H 1.031026 1.138485 -0.032409 0.114 Uiso 1 1 calc R . . . .
C8AA C 0.9372(14) 1.1139(13) 0.0377(8) 0.097(7) Uani 1 1 d . . . . .
H8AA H 0.883548 1.130875 0.017375 0.117 Uiso 1 1 calc R . . . .
C8 C 0.5293(14) 1.1466(10) -0.0062(8) 0.076(5) Uani 1 1 d . . . . .
H8 H 0.536109 1.169003 -0.046607 0.091 Uiso 1 1 calc R . . . .
N2 N 0.4401(12) 1.1260(10) 0.0143(7) 0.089(5) Uani 1 1 d . . . . .
O3W O 0.7030(5) 0.6696(4) 1.0563(4) 0.0394(19) Uani 1 1 d . . . . .
O2W O 0.7890(6) 0.8874(5) 0.5083(4) 0.043(2) Uani 1 1 d . . . . .
O1W O 0.7199(7) 0.7519(5) 0.4194(5) 0.065(3) Uani 1 1 d . . . . .
O4W O 0.500000 0.500000 1.000000 0.094(7) Uani 1 2 d S T P . .
O6W O -0.1771(12) 0.7974(10) 0.7242(8) 0.136(6) Uiso 1 1 d . . . . .
O5W O 0.6874(18) 0.7148(16) 0.2765(12) 0.258(15) Uani 1 1 d . . . . .
Cl2 Cl 0.000000 0.500000 0.000000 0.081(2) Uani 1 2 d S T P . .
O7W O 0.2180(15) 0.4171(12) 0.5531(11) 0.177(8) Uiso 1 1 d . . . . .
O8W O 0.0825(17) 0.2918(13) 0.0538(12) 0.196(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O5 1.865(7) . ?
W1 O9 1.854(7) . ?
W1 O14 1.954(7) . ?
W1 O36 1.951(7) . ?
W1 O43 2.366(6) . ?
W1 O48 1.722(7) . ?
Cu1 N3 2.016(9) . ?
Cu1 N7 2.021(9) . ?
Cu1 O44 1.959(7) . ?
Cu1 O2W 1.969(8) . ?
Cu1 O1W 2.383(9) . ?
N3 C13 1.347(15) . ?
N3 C14 1.334(16) . ?
C17 N4 1.310(18) . ?
C17 N6 1.337(16) . ?
C17 C3 1.51(2) . ?
W2 O6 1.909(7) . ?
W2 O19 2.366(7) . ?
W2 O25 1.898(7) . ?
W2 O29 1.911(7) . ?
W2 O41 1.944(7) . ?
W2 O58 1.712(8) . ?
Cu2 N9 2.004(8) . ?
Cu2 N13 2.012(9) . ?
Cu2 O48 2.348(7) 2_666 ?
Cu2 O3W 2.024(8) . ?
Cu2 O4W 1.9316(13) . ?
N7 C25 1.333(14) . ?
N7 C21 1.324(14) . ?
N4 C18 1.327(17) . ?
W3 O14 1.956(7) . ?
W3 O28 1.877(7) . ?
W3 O32 1.917(7) . ?
W3 O38 1.917(7) . ?
W3 O43 2.386(6) . ?
W3 O53 1.720(7) . ?
N9 C34 1.323(13) . ?
N9 C33 1.347(13) . ?
C18 N5 1.310(15) . ?
C18 C6 1.503(19) . ?
W4 O13 1.880(7) . ?
W4 O32 1.958(7) . ?
W4 O36 1.911(7) . ?
W4 O41 1.888(7) . ?
W4 O43 2.417(6) . ?
W4 O45 1.714(7) . ?
N13 C41 1.328(14) . ?
N13 C45 1.348(14) . ?
N5 C16 1.323(16) . ?
W5 O2 2.329(6) . ?
W5 O9 1.999(7) . ?
W5 O15 1.906(7) . ?
W5 O21 1.912(7) . ?
W5 O35 1.858(7) . ?
W5 O52 1.711(7) . ?
C16 N6 1.336(16) . ?
C16 C11 1.511(15) . ?
W6 O1 2.257(6) . ?
W6 O7 1.893(7) . ?
W6 O20 1.900(7) . ?
W6 O27 1.844(7) . ?
W6 O31 1.975(6) . ?
W6 O44 1.751(7) . ?
W7 O30 1.934(8) . ?
W7 O31 1.871(7) . ?
W7 O33 1.874(7) . ?
W7 O40 1.942(7) . ?
W7 O50 1.713(7) . ?
W7 O61 2.382(6) . ?
C11 C15 1.379(17) . ?
C11 C12 1.376(16) . ?
W8 O3 2.373(7) . ?
W8 O6 1.896(7) . ?
W8 O16 1.913(7) . ?
W8 O20 1.903(7) . ?
W8 O33 1.954(7) . ?
W8 O62 1.721(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.339(17) . ?
W9 O4 2.398(7) . ?
W9 O5 2.008(7) . ?
W9 O11 1.919(7) . ?
W9 O21 1.884(7) . ?
W9 O24 1.887(7) . ?
W9 O47 1.722(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(15) . ?
W10 O3 2.339(7) . ?
W10 O8 1.894(7) . ?
W10 O10 1.889(7) . ?
W10 O16 1.921(7) . ?
W10 O42 1.937(7) . ?
W10 O49 1.730(7) . ?
W11 O23 1.870(7) . ?
W11 O34 1.931(8) . ?
W11 O40 1.942(7) . ?
W11 O42 1.910(7) . ?
W11 O56 1.706(7) . ?
W11 O61 2.388(6) . ?
W12 O12 1.902(7) . ?
W12 O17 1.906(7) . ?
W12 O24 1.919(7) . ?
W12 O37 2.369(7) . ?
W12 O39 1.915(7) . ?
W12 O46 1.710(8) . ?
W13 O8 1.881(7) . ?
W13 O19 2.393(6) . ?
W13 O26 1.890(7) . ?
W13 O28 1.953(7) . ?
W13 O29 1.918(7) . ?
W13 O59 1.713(8) . ?
W14 O22 1.909(7) . ?
W14 O30 1.903(8) . ?
W14 O34 1.947(7) . ?
W14 O39 1.914(7) . ?
W14 O57 1.705(8) . ?
W14 O61 2.398(7) . ?
W15 O10 1.902(8) . ?
W15 O17 1.920(7) . ?
W15 O18 1.871(7) . ?
W15 O23 1.961(7) . ?
W15 O37 2.397(7) . ?
W15 O54 1.710(8) . ?
W16 O4 2.340(7) . ?
W16 O11 1.927(7) . ?
W16 O18 1.893(7) . ?
W16 O26 1.907(7) . ?
W16 O38 1.943(7) . ?
W16 O51 1.727(8) . ?
W17 O1 2.442(7) . ?
W17 O7 1.910(7) . ?
W17 O12 1.877(7) . ?
W17 O22 1.915(7) . ?
W17 O35 1.922(7) . ?
W17 O55 1.735(8) . ?
W18 O2 2.378(7) . ?
W18 O13 1.941(7) . ?
W18 O15 1.899(7) . ?
W18 O25 1.891(7) . ?
W18 O27 1.950(7) . ?
W18 O60 1.743(9) . ?
P00L O2 1.526(7) . ?
P00L O4 1.528(7) . ?
P00L O19 1.532(7) . ?
P00L O43 1.579(7) . ?
P00M O1 1.540(7) . ?
P00M O3 1.534(7) . ?
P00M O37 1.529(7) . ?
P00M O61 1.581(7) . ?
C13 H13 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.393(16) . ?
C24 H24 0.9500 . ?
C24 C23 1.414(15) . ?
C23 C22 1.377(15) . ?
C23 C37 1.484(14) . ?
C22 H22 0.9500 . ?
C22 C21 1.383(15) . ?
C21 H21 0.9500 . ?
C26 C38 1.474(15) . ?
C26 C27 1.377(17) . ?
C26 C30 1.402(17) . ?
C38 N10 1.335(14) . ?
C38 N11 1.333(13) . ?
N10 C37 1.356(14) . ?
C37 N12 1.332(13) . ?
N12 C36 1.330(13) . ?
C36 N11 1.350(13) . ?
C36 C31 1.488(14) . ?
C31 C35 1.368(15) . ?
C31 C32 1.387(15) . ?
C35 H35 0.9500 . ?
C35 C34 1.392(15) . ?
C34 H34 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.385(15) . ?
C32 H32 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.368(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(15) . ?
C57 C43 1.479(14) . ?
C57 N16 1.349(13) . ?
C57 N18 1.333(13) . ?
C45 H45 0.9500 . ?
C45 C44 1.380(15) . ?
C44 H44 0.9500 . ?
C44 C43 1.400(15) . ?
N16 C58 1.326(14) . ?
C58 N17 1.325(14) . ?
C58 C46 1.493(15) . ?
N18 C56 1.339(14) . ?
C56 N17 1.338(14) . ?
C56 C51 1.495(15) . ?
C46 C50 1.403(16) . ?
C46 C47 1.391(16) . ?
C51 C55 1.388(16) . ?
C51 C52 1.373(17) . ?
C55 H55 0.9500 . ?
C55 C54 1.375(19) . ?
C54 H54 0.9500 . ?
C54 N15 1.33(2) . ?
N15 C53 1.36(2) . ?
C53 H53 0.9500 . ?
C53 C52 1.343(19) . ?
C52 H52 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.389(18) . ?
C49 H49 0.9500 . ?
C49 N14 1.343(18) . ?
N14 C48 1.326(18) . ?
C48 H48 0.9500 . ?
C48 C47 1.378(18) . ?
C47 H47 0.9500 . ?
C3 C4 1.35(2) . ?
C3 C8AA 1.38(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.39(2) . ?
C5 H5 0.9500 . ?
C5 N1 1.37(2) . ?
N1 C1 1.31(2) . ?
C6 C7 1.368(18) . ?
C6 C10 1.41(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.37(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.33(2) . ?
C9 H9 0.9500 . ?
C9 N2 1.35(2) . ?
C14 H14 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.381(18) . ?
C28 H28 0.9500 . ?
C28 N8 1.33(2) . ?
N8 C29 1.348(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.407(17) . ?
C30 H30 0.9500 . ?
C1 H1 0.9500 . ?
C1 C8AA 1.42(3) . ?
C8AA H8AA 0.9500 . ?
C8 H8 0.9500 . ?
C8 N2 1.35(2) . ?

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 O14 88.3(3) . . ?
O5 W1 O36 158.9(3) . . ?
O5 W1 O43 86.1(3) . . ?
O9 W1 O5 89.2(3) . . ?
O9 W1 O14 157.5(3) . . ?
O9 W1 O36 88.7(3) . . ?
O9 W1 O43 84.3(3) . . ?
O14 W1 O43 73.3(3) . . ?
O36 W1 O14 85.6(3) . . ?
O36 W1 O43 72.8(2) . . ?
O48 W1 O5 102.1(3) . . ?
O48 W1 O9 102.0(3) . . ?
O48 W1 O14 100.4(3) . . ?
O48 W1 O36 98.9(3) . . ?
O48 W1 O43 169.7(3) . . ?
N3 Cu1 N7 157.9(4) . . ?
N3 Cu1 O1W 97.1(4) . . ?
N7 Cu1 O1W 103.9(4) . . ?
O44 Cu1 N3 89.6(3) . . ?
O44 Cu1 N7 86.8(3) . . ?
O44 Cu1 O2W 169.1(3) . . ?
O44 Cu1 O1W 81.4(3) . . ?
O2W Cu1 N3 93.6(4) . . ?
O2W Cu1 N7 94.0(4) . . ?
O2W Cu1 O1W 87.8(3) . . ?
C13 N3 Cu1 118.1(8) . . ?
C14 N3 Cu1 124.0(8) . . ?
C14 N3 C13 117.3(10) . . ?
N4 C17 N6 125.4(13) . . ?
N4 C17 C3 117.4(12) . . ?
N6 C17 C3 117.3(13) . . ?
O6 W2 O19 83.2(3) . . ?
O6 W2 O29 89.6(3) . . ?
O6 W2 O41 164.7(3) . . ?
O25 W2 O6 88.6(3) . . ?
O25 W2 O19 85.2(3) . . ?
O25 W2 O29 158.4(3) . . ?
O25 W2 O41 86.0(3) . . ?
O29 W2 O19 73.3(3) . . ?
O29 W2 O41 90.2(3) . . ?
O41 W2 O19 82.1(3) . . ?
O58 W2 O6 98.7(3) . . ?
O58 W2 O19 172.3(3) . . ?
O58 W2 O25 102.3(4) . . ?
O58 W2 O29 99.3(3) . . ?
O58 W2 O41 96.4(3) . . ?
N9 Cu2 N13 170.1(4) . . ?
N9 Cu2 O48 97.3(3) . 2_666 ?
N9 Cu2 O3W 89.1(3) . . ?
N13 Cu2 O48 92.5(3) . 2_666 ?
N13 Cu2 O3W 93.3(3) . . ?
O3W Cu2 O48 83.3(3) . 2_666 ?
O4W Cu2 N9 87.5(3) . . ?
O4W Cu2 N13 90.5(3) . . ?
O4W Cu2 O48 94.29(19) . 2_666 ?
O4W Cu2 O3W 175.6(2) . . ?
C25 N7 Cu1 124.2(8) . . ?
C21 N7 Cu1 116.7(7) . . ?
C21 N7 C25 118.9(10) . . ?
C17 N4 C18 114.5(11) . . ?
O14 W3 O43 72.8(3) . . ?
O28 W3 O14 157.7(3) . . ?
O28 W3 O32 90.1(3) . . ?
O28 W3 O38 87.9(3) . . ?
O28 W3 O43 85.1(3) . . ?
O32 W3 O14 86.7(3) . . ?
O32 W3 O43 74.0(3) . . ?
O38 W3 O14 87.0(3) . . ?
O38 W3 O32 158.1(3) . . ?
O38 W3 O43 84.1(3) . . ?
O53 W3 O14 99.2(4) . . ?
O53 W3 O28 103.2(4) . . ?
O53 W3 O32 100.6(4) . . ?
O53 W3 O38 101.1(4) . . ?
O53 W3 O43 170.3(3) . . ?
C34 N9 Cu2 122.4(7) . . ?
C34 N9 C33 119.1(9) . . ?
C33 N9 Cu2 118.1(7) . . ?
N4 C18 C6 114.6(11) . . ?
N5 C18 N4 126.2(13) . . ?
N5 C18 C6 119.2(12) . . ?
O13 W4 O32 157.2(3) . . ?
O13 W4 O36 88.9(3) . . ?
O13 W4 O41 86.4(3) . . ?
O13 W4 O43 84.7(3) . . ?
O32 W4 O43 72.6(3) . . ?
O36 W4 O32 87.0(3) . . ?
O36 W4 O43 72.2(3) . . ?
O41 W4 O32 87.7(3) . . ?
O41 W4 O36 154.8(3) . . ?
O41 W4 O43 82.7(3) . . ?
O45 W4 O13 102.4(3) . . ?
O45 W4 O32 100.5(3) . . ?
O45 W4 O36 101.8(3) . . ?
O45 W4 O41 103.4(3) . . ?
O45 W4 O43 170.8(3) . . ?
C41 N13 Cu2 117.9(7) . . ?
C41 N13 C45 117.3(9) . . ?
C45 N13 Cu2 124.7(7) . . ?
C18 N5 C16 114.3(11) . . ?
O9 W5 O2 80.8(3) . . ?
O15 W5 O2 74.0(3) . . ?
O15 W5 O9 88.3(3) . . ?
O15 W5 O21 159.5(3) . . ?
O21 W5 O2 86.0(3) . . ?
O21 W5 O9 83.6(3) . . ?
O35 W5 O2 86.4(3) . . ?
O35 W5 O9 166.2(3) . . ?
O35 W5 O15 93.0(3) . . ?
O35 W5 O21 90.6(3) . . ?
O52 W5 O2 170.2(3) . . ?
O52 W5 O9 94.3(3) . . ?
O52 W5 O15 97.5(3) . . ?
O52 W5 O21 101.9(3) . . ?
O52 W5 O35 99.1(4) . . ?
N5 C16 N6 125.3(11) . . ?
N5 C16 C11 116.9(11) . . ?
N6 C16 C11 117.8(11) . . ?
O7 W6 O1 75.4(3) . . ?
O7 W6 O20 161.5(3) . . ?
O7 W6 O31 90.2(3) . . ?
O20 W6 O1 86.3(3) . . ?
O20 W6 O31 84.6(3) . . ?
O27 W6 O1 87.4(3) . . ?
O27 W6 O7 92.6(3) . . ?
O27 W6 O20 89.4(3) . . ?
O27 W6 O31 168.8(3) . . ?
O31 W6 O1 82.9(3) . . ?
O44 W6 O1 170.6(3) . . ?
O44 W6 O7 96.8(3) . . ?
O44 W6 O20 101.1(3) . . ?
O44 W6 O27 98.4(3) . . ?
O44 W6 O31 91.9(3) . . ?
C16 N6 C17 114.0(12) . . ?
O30 W7 O40 86.1(3) . . ?
O30 W7 O61 72.3(3) . . ?
O31 W7 O30 88.0(3) . . ?
O31 W7 O33 88.2(3) . . ?
O31 W7 O40 156.3(3) . . ?
O31 W7 O61 84.5(3) . . ?
O33 W7 O30 157.0(3) . . ?
O33 W7 O40 88.3(3) . . ?
O33 W7 O61 84.8(3) . . ?
O40 W7 O61 71.9(3) . . ?
O50 W7 O30 101.7(4) . . ?
O50 W7 O31 104.2(3) . . ?
O50 W7 O33 101.3(3) . . ?
O50 W7 O40 99.5(3) . . ?
O50 W7 O61 169.4(3) . . ?
C15 C11 C16 121.3(11) . . ?
C12 C11 C16 120.0(10) . . ?
C12 C11 C15 118.5(11) . . ?
O6 W8 O3 84.4(3) . . ?
O6 W8 O16 90.9(3) . . ?
O6 W8 O20 89.2(3) . . ?
O6 W8 O33 165.3(3) . . ?
O16 W8 O3 72.9(3) . . ?
O16 W8 O33 88.4(3) . . ?
O20 W8 O3 85.3(3) . . ?
O20 W8 O16 158.1(3) . . ?
O20 W8 O33 86.1(3) . . ?
O33 W8 O3 81.4(3) . . ?
O62 W8 O3 171.9(3) . . ?
O62 W8 O6 98.0(4) . . ?
O62 W8 O16 99.3(3) . . ?
O62 W8 O20 102.4(3) . . ?
O62 W8 O33 96.6(4) . . ?
C11 C15 H15 120.2 . . ?
C14 C15 C11 119.6(12) . . ?
C14 C15 H15 120.2 . . ?
O5 W9 O4 80.7(3) . . ?
O11 W9 O4 72.9(3) . . ?
O11 W9 O5 86.7(3) . . ?
O21 W9 O4 84.4(3) . . ?
O21 W9 O5 85.0(3) . . ?
O21 W9 O11 156.8(3) . . ?
O21 W9 O24 90.2(3) . . ?
O24 W9 O4 84.4(3) . . ?
O24 W9 O5 164.7(3) . . ?
O24 W9 O11 92.2(3) . . ?
O47 W9 O4 172.3(3) . . ?
O47 W9 O5 96.1(3) . . ?
O47 W9 O11 100.0(3) . . ?
O47 W9 O21 102.4(3) . . ?
O47 W9 O24 99.1(4) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.5(11) . . ?
C13 C12 H12 120.7 . . ?
O8 W10 O3 82.8(3) . . ?
O8 W10 O16 89.4(3) . . ?
O8 W10 O42 165.0(3) . . ?
O10 W10 O3 84.7(3) . . ?
O10 W10 O8 89.6(3) . . ?
O10 W10 O16 158.2(3) . . ?
O10 W10 O42 85.6(3) . . ?
O16 W10 O3 73.6(3) . . ?
O16 W10 O42 89.8(3) . . ?
O42 W10 O3 82.6(3) . . ?
O49 W10 O3 172.1(3) . . ?
O49 W10 O8 98.0(3) . . ?
O49 W10 O10 103.1(3) . . ?
O49 W10 O16 98.5(3) . . ?
O49 W10 O42 96.9(3) . . ?
O23 W11 O34 89.9(3) . . ?
O23 W11 O40 156.2(3) . . ?
O23 W11 O42 87.4(3) . . ?
O23 W11 O61 84.7(3) . . ?
O34 W11 O40 86.2(3) . . ?
O34 W11 O61 73.2(3) . . ?
O40 W11 O61 71.7(3) . . ?
O42 W11 O34 157.5(3) . . ?
O42 W11 O40 87.4(3) . . ?
O42 W11 O61 84.3(3) . . ?
O56 W11 O23 103.3(3) . . ?
O56 W11 O34 99.1(4) . . ?
O56 W11 O40 100.5(3) . . ?
O56 W11 O42 103.2(4) . . ?
O56 W11 O61 169.1(3) . . ?
O12 W12 O17 158.3(3) . . ?
O12 W12 O24 88.0(3) . . ?
O12 W12 O37 84.7(3) . . ?
O12 W12 O39 86.0(3) . . ?
O17 W12 O24 90.2(3) . . ?
O17 W12 O37 73.6(3) . . ?
O17 W12 O39 90.2(3) . . ?
O24 W12 O37 83.5(3) . . ?
O39 W12 O24 164.9(3) . . ?
O39 W12 O37 82.2(3) . . ?
O46 W12 O12 102.9(3) . . ?
O46 W12 O17 98.7(3) . . ?
O46 W12 O24 99.2(3) . . ?
O46 W12 O37 171.9(3) . . ?
O46 W12 O39 95.6(3) . . ?
O8 W13 O19 82.8(3) . . ?
O8 W13 O26 90.0(3) . . ?
O8 W13 O28 163.9(3) . . ?
O8 W13 O29 90.3(3) . . ?
O26 W13 O19 85.0(3) . . ?
O26 W13 O28 85.3(3) . . ?
O26 W13 O29 157.3(3) . . ?
O28 W13 O19 81.4(3) . . ?
O29 W13 O19 72.5(3) . . ?
O29 W13 O28 88.1(3) . . ?
O59 W13 O8 97.8(3) . . ?
O59 W13 O19 171.9(3) . . ?
O59 W13 O26 103.1(4) . . ?
O59 W13 O28 98.3(3) . . ?
O59 W13 O29 99.3(4) . . ?
O22 W14 O34 157.8(3) . . ?
O22 W14 O39 85.3(3) . . ?
O22 W14 O61 85.5(3) . . ?
O30 W14 O22 89.7(3) . . ?
O30 W14 O34 87.8(3) . . ?
O30 W14 O39 154.8(3) . . ?
O30 W14 O61 72.4(3) . . ?
O34 W14 O61 72.7(3) . . ?
O39 W14 O34 87.7(3) . . ?
O39 W14 O61 82.6(3) . . ?
O57 W14 O22 102.6(4) . . ?
O57 W14 O30 103.1(4) . . ?
O57 W14 O34 99.4(4) . . ?
O57 W14 O39 102.2(4) . . ?
O57 W14 O61 170.8(3) . . ?
O10 W15 O17 157.0(3) . . ?
O10 W15 O23 84.9(3) . . ?
O10 W15 O37 84.6(3) . . ?
O17 W15 O23 87.9(3) . . ?
O17 W15 O37 72.7(3) . . ?
O18 W15 O10 89.6(3) . . ?
O18 W15 O17 91.3(3) . . ?
O18 W15 O23 163.9(3) . . ?
O18 W15 O37 82.8(3) . . ?
O23 W15 O37 81.6(3) . . ?
O54 W15 O10 103.2(4) . . ?
O54 W15 O17 99.4(4) . . ?
O54 W15 O18 98.9(3) . . ?
O54 W15 O23 97.0(3) . . ?
O54 W15 O37 172.0(3) . . ?
O11 W16 O4 74.1(3) . . ?
O11 W16 O38 88.9(3) . . ?
O18 W16 O4 83.5(3) . . ?
O18 W16 O11 91.0(3) . . ?
O18 W16 O26 89.3(3) . . ?
O18 W16 O38 165.9(3) . . ?
O26 W16 O4 85.9(3) . . ?
O26 W16 O11 159.9(3) . . ?
O26 W16 O38 86.1(3) . . ?
O38 W16 O4 82.8(3) . . ?
O51 W16 O4 171.9(4) . . ?
O51 W16 O11 97.9(4) . . ?
O51 W16 O18 97.9(4) . . ?
O51 W16 O26 102.0(4) . . ?
O51 W16 O38 96.1(4) . . ?
O7 W17 O1 70.7(3) . . ?
O7 W17 O22 90.4(3) . . ?
O7 W17 O35 88.0(3) . . ?
O12 W17 O1 85.0(3) . . ?
O12 W17 O7 155.7(3) . . ?
O12 W17 O22 86.9(3) . . ?
O12 W17 O35 88.1(3) . . ?
O22 W17 O1 82.7(3) . . ?
O22 W17 O35 164.0(3) . . ?
O35 W17 O1 81.8(3) . . ?
O55 W17 O1 171.7(3) . . ?
O55 W17 O7 101.2(4) . . ?
O55 W17 O12 103.1(4) . . ?
O55 W17 O22 99.3(4) . . ?
O55 W17 O35 96.6(4) . . ?
O13 W18 O2 84.4(3) . . ?
O13 W18 O27 166.6(3) . . ?
O15 W18 O2 73.0(3) . . ?
O15 W18 O13 91.3(3) . . ?
O15 W18 O27 88.8(3) . . ?
O25 W18 O2 85.9(3) . . ?
O25 W18 O13 87.3(3) . . ?
O25 W18 O15 158.8(3) . . ?
O25 W18 O27 87.8(3) . . ?
O27 W18 O2 82.9(3) . . ?
O60 W18 O2 171.9(3) . . ?
O60 W18 O13 97.5(4) . . ?
O60 W18 O15 99.1(4) . . ?
O60 W18 O25 102.0(4) . . ?
O60 W18 O27 95.7(4) . . ?
O2 P00L O4 111.4(4) . . ?
O2 P00L O19 111.0(4) . . ?
O2 P00L O43 107.0(4) . . ?
O4 P00L O19 112.4(4) . . ?
O4 P00L O43 107.9(4) . . ?
O19 P00L O43 106.9(4) . . ?
O1 P00M O61 107.1(4) . . ?
O3 P00M O1 111.4(4) . . ?
O3 P00M O61 107.6(4) . . ?
O37 P00M O1 111.3(4) . . ?
O37 P00M O3 111.7(4) . . ?
O37 P00M O61 107.4(4) . . ?
W6 O1 W17 90.6(2) . . ?
P00M O1 W6 130.4(4) . . ?
P00M O1 W17 125.8(4) . . ?
W5 O2 W18 90.3(2) . . ?
P00L O2 W5 129.2(4) . . ?
P00L O2 W18 127.1(4) . . ?
W10 O3 W8 91.0(2) . . ?
P00M O3 W8 127.1(4) . . ?
P00M O3 W10 128.8(4) . . ?
W16 O4 W9 90.5(2) . . ?
P00L O4 W9 128.5(4) . . ?
P00L O4 W16 127.8(4) . . ?
W1 O5 W9 147.7(4) . . ?
W8 O6 W2 162.5(4) . . ?
W6 O7 W17 123.1(4) . . ?
W13 O8 W10 162.0(4) . . ?
W1 O9 W5 149.9(4) . . ?
W10 O10 W15 152.9(4) . . ?
W9 O11 W16 122.2(4) . . ?
W17 O12 W12 150.9(4) . . ?
W4 O13 W18 149.1(4) . . ?
N3 C13 C12 122.4(11) . . ?
N3 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
W1 O14 W3 121.9(4) . . ?
N7 C25 H25 118.3 . . ?
N7 C25 C24 123.3(11) . . ?
C24 C25 H25 118.3 . . ?
W18 O15 W5 122.5(3) . . ?
C25 C24 H24 121.7 . . ?
C25 C24 C23 116.6(10) . . ?
C23 C24 H24 121.7 . . ?
W8 O16 W10 122.4(4) . . ?
C24 C23 C37 120.0(10) . . ?
C22 C23 C24 119.5(10) . . ?
C22 C23 C37 120.5(10) . . ?
W12 O17 W15 123.5(4) . . ?
C23 C22 H22 120.6 . . ?
C23 C22 C21 118.8(10) . . ?
C21 C22 H22 120.6 . . ?
W15 O18 W16 163.0(4) . . ?
N7 C21 C22 122.8(10) . . ?
N7 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
W2 O19 W13 90.4(2) . . ?
P00L O19 W2 128.5(4) . . ?
P00L O19 W13 127.5(4) . . ?
C27 C26 C38 121.0(11) . . ?
C27 C26 C30 120.3(11) . . ?
C30 C26 C38 118.6(10) . . ?
W6 O20 W8 151.2(4) . . ?
N10 C38 C26 116.7(10) . . ?
N11 C38 C26 117.6(10) . . ?
N11 C38 N10 125.6(10) . . ?
W9 O21 W5 153.9(4) . . ?
C38 N10 C37 114.4(9) . . ?
W14 O22 W17 150.5(4) . . ?
N10 C37 C23 117.0(9) . . ?
N12 C37 C23 118.0(9) . . ?
N12 C37 N10 125.0(9) . . ?
W11 O23 W15 150.5(4) . . ?
W9 O24 W12 163.0(4) . . ?
W18 O25 W2 149.6(4) . . ?
W13 O26 W16 152.0(4) . . ?
W6 O27 W18 162.5(4) . . ?
W3 O28 W13 150.4(4) . . ?
W2 O29 W13 123.7(4) . . ?
W14 O30 W7 124.7(4) . . ?
W7 O31 W6 149.3(4) . . ?
W3 O32 W4 123.1(4) . . ?
W7 O33 W8 149.3(4) . . ?
W11 O34 W14 123.2(4) . . ?
W5 O35 W17 163.3(4) . . ?
W4 O36 W1 124.0(3) . . ?
W12 O37 W15 90.0(2) . . ?
P00M O37 W12 128.4(4) . . ?
P00M O37 W15 126.9(4) . . ?
W3 O38 W16 148.2(4) . . ?
W14 O39 W12 151.8(4) . . ?
W7 O40 W11 124.3(4) . . ?
W4 O41 W2 151.5(4) . . ?
W11 O42 W10 149.2(4) . . ?
W1 O43 W3 92.0(2) . . ?
W1 O43 W4 91.0(2) . . ?
W3 O43 W4 90.3(2) . . ?
P00L O43 W1 123.6(4) . . ?
P00L O43 W3 124.1(3) . . ?
P00L O43 W4 125.8(4) . . ?
W6 O44 Cu1 160.7(5) . . ?
W1 O48 Cu2 150.2(4) . 2_666 ?
C36 N12 C37 115.0(9) . . ?
N12 C36 N11 125.3(9) . . ?
N12 C36 C31 117.6(9) . . ?
N11 C36 C31 117.1(9) . . ?
C38 N11 C36 114.6(9) . . ?
C35 C31 C36 120.9(10) . . ?
C35 C31 C32 119.9(10) . . ?
C32 C31 C36 119.1(9) . . ?
C31 C35 H35 120.6 . . ?
C31 C35 C34 118.8(10) . . ?
C34 C35 H35 120.6 . . ?
N9 C34 C35 121.9(10) . . ?
N9 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
N9 C33 H33 118.8 . . ?
N9 C33 C32 122.3(10) . . ?
C32 C33 H33 118.8 . . ?
C31 C32 H32 121.1 . . ?
C33 C32 C31 117.8(10) . . ?
C33 C32 H32 121.1 . . ?
N13 C41 H41 118.2 . . ?
N13 C41 C42 123.7(11) . . ?
C42 C41 H41 118.2 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.5(10) . . ?
C43 C42 H42 120.3 . . ?
W7 O61 W11 92.1(2) . . ?
W7 O61 W14 90.7(2) . . ?
W11 O61 W14 90.9(2) . . ?
P00M O61 W7 123.4(4) . . ?
P00M O61 W11 124.2(4) . . ?
P00M O61 W14 125.6(4) . . ?
N16 C57 C43 115.9(9) . . ?
N18 C57 C43 119.2(9) . . ?
N18 C57 N16 124.9(9) . . ?
N13 C45 H45 118.6 . . ?
N13 C45 C44 122.8(11) . . ?
C44 C45 H45 118.6 . . ?
C45 C44 H44 120.6 . . ?
C45 C44 C43 118.7(10) . . ?
C43 C44 H44 120.6 . . ?
C42 C43 C57 120.8(10) . . ?
C42 C43 C44 117.8(10) . . ?
C44 C43 C57 121.4(10) . . ?
C58 N16 C57 115.0(10) . . ?
N16 C58 N17 125.5(10) . . ?
N16 C58 C46 116.3(10) . . ?
N17 C58 C46 118.1(10) . . ?
C57 N18 C56 113.7(9) . . ?
N18 C56 C51 117.3(10) . . ?
N17 C56 N18 126.2(10) . . ?
N17 C56 C51 116.5(10) . . ?
C58 N17 C56 114.3(9) . . ?
C50 C46 C58 120.3(10) . . ?
C47 C46 C58 120.2(10) . . ?
C47 C46 C50 119.5(11) . . ?
C55 C51 C56 121.2(11) . . ?
C52 C51 C56 119.8(11) . . ?
C52 C51 C55 118.8(11) . . ?
C51 C55 H55 121.0 . . ?
C54 C55 C51 118.0(13) . . ?
C54 C55 H55 121.0 . . ?
C55 C54 H54 118.7 . . ?
N15 C54 C55 122.5(14) . . ?
N15 C54 H54 118.7 . . ?
C54 N15 C53 118.9(13) . . ?
N15 C53 H53 119.3 . . ?
C52 C53 N15 121.5(15) . . ?
C52 C53 H53 119.3 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(14) . . ?
C53 C52 H52 119.9 . . ?
C46 C50 H50 121.1 . . ?
C49 C50 C46 117.9(12) . . ?
C49 C50 H50 121.1 . . ?
C50 C49 H49 119.0 . . ?
N14 C49 C50 122.0(12) . . ?
N14 C49 H49 119.0 . . ?
C48 N14 C49 119.4(12) . . ?
N14 C48 H48 118.5 . . ?
N14 C48 C47 122.9(13) . . ?
C47 C48 H48 118.5 . . ?
C46 C47 H47 121.0 . . ?
C48 C47 C46 118.0(12) . . ?
C48 C47 H47 121.0 . . ?
C4 C3 C17 123.0(13) . . ?
C4 C3 C8AA 120.1(16) . . ?
C8AA C3 C17 116.9(16) . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.5(16) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 121.3 . . ?
N1 C5 C4 117.4(18) . . ?
N1 C5 H5 121.3 . . ?
C1 N1 C5 120.0(16) . . ?
C7 C6 C18 121.9(13) . . ?
C7 C6 C10 119.1(14) . . ?
C10 C6 C18 119.0(12) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.7(17) . . ?
C8 C7 H7 120.6 . . ?
C6 C10 H10 121.0 . . ?
C9 C10 C6 117.9(15) . . ?
C9 C10 H10 121.0 . . ?
C10 C9 H9 117.6 . . ?
C10 C9 N2 124.9(18) . . ?
N2 C9 H9 117.6 . . ?
N3 C14 C15 123.5(12) . . ?
N3 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.3(13) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.5 . . ?
N8 C28 C27 121.1(13) . . ?
N8 C28 H28 119.5 . . ?
C28 N8 C29 121.2(12) . . ?
N8 C29 H29 119.5 . . ?
N8 C29 C30 120.9(13) . . ?
C30 C29 H29 119.5 . . ?
C26 C30 C29 117.1(12) . . ?
C26 C30 H30 121.5 . . ?
C29 C30 H30 121.5 . . ?
N1 C1 H1 117.7 . . ?
N1 C1 C8AA 124.5(19) . . ?
C8AA C1 H1 117.7 . . ?
C3 C8AA C1 115.1(19) . . ?
C3 C8AA H8AA 122.4 . . ?
C1 C8AA H8AA 122.4 . . ?
C7 C8 H8 118.6 . . ?
N2 C8 C7 122.8(16) . . ?
N2 C8 H8 118.6 . . ?
C9 N2 C8 116.5(16) . . ?
Cu2 O4W Cu2 180.0 . 2_667 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 199.0 44.3 ?
2 0.262 0.175 0.963 88.5 22.4 ?
3 0.738 0.825 0.037 88.5 21.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
