# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1899960'
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H69 Cu7 N12 O51 P5 W11,3H2O'
_chemical_formula_sum            'C84 H75 Cu7 N12 O54 P5 W11'
_chemical_formula_weight         4738.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8464(15)
_cell_length_b                   14.884(2)
_cell_length_c                   17.856(2)
_cell_angle_alpha                83.794(2)
_cell_angle_beta                 74.377(2)
_cell_angle_gamma                78.081(2)
_cell_volume                     2712.2(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5119
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.09

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.901
_exptl_crystal_F_000             2187
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    13.123
_shelx_estimated_absorpt_T_min   0.395
_shelx_estimated_absorpt_T_max   0.596
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3947
_exptl_absorpt_correction_T_max  0.5959
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14073
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.784
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9492
_reflns_number_gt                8216
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART (Bruker, 2005)'
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997a)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+168.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9492
_refine_ls_number_parameters     813
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.08170(7) 0.01371(5) 0.17647(4) 0.02084(19) Uani 1 1 d . . . . .
W2 W 0.09380(7) 0.20302(5) 0.04064(4) 0.02273(19) Uani 1 1 d . . . . .
W3 W 0.00405(7) -0.19272(5) 0.13391(4) 0.0242(2) Uani 1 1 d . . . . .
W4 W 0.23963(8) -0.20255(5) -0.04818(5) 0.0307(2) Uani 1 1 d D . . . .
W5 W -0.24818(9) 0.00219(5) 0.17693(4) 0.0331(2) Uani 1 1 d D . . . .
W6 W 0.32153(11) -0.00118(7) 0.00190(7) 0.0243(3) Uani 0.5 1 d . . P A 1
Cu4 Cu 0.32153(11) -0.00118(7) 0.00190(7) 0.0243(3) Uani 0.5 1 d . U P A 2
Cu1 Cu -0.3621(2) -0.50593(15) 0.43245(12) 0.0231(5) Uani 1 1 d . . . . .
Cu2 Cu -0.0764(2) -0.56922(14) 0.47468(13) 0.0223(5) Uani 1 1 d . . . . .
Cu3 Cu -0.3497(2) -0.40432(15) 0.69097(12) 0.0231(5) Uani 1 1 d . . . . .
P1 P 0.0000 0.0000 0.0000 0.0230(14) Uani 1 2 d DS . P . .
P2 P -0.2331(4) -0.3698(3) 0.5027(2) 0.0190(9) Uani 1 1 d . . . . .
P3 P -0.3410(4) -0.5779(3) 0.6039(2) 0.0184(9) Uani 1 1 d . . . . .
O1 O -0.1615(13) -0.1220(9) 0.1774(10) 0.043(4) Uani 1 1 d . . . . .
O2 O 0.3490(13) -0.2983(9) -0.0692(8) 0.034(3) Uani 1 1 d . . . . .
O3 O 0.1633(14) -0.2263(16) 0.0597(8) 0.066(6) Uani 1 1 d . . . . .
O4 O 0.2544(13) 0.1310(9) 0.0079(8) 0.037(3) Uani 1 1 d . U . . .
O5 O 0.2478(13) -0.0130(9) 0.1094(9) 0.040(4) Uani 1 1 d . . . . .
O6 O 0.1301(16) 0.3013(10) 0.0586(8) 0.047(4) Uani 1 1 d . . . . .
O7 O 0.0754(13) -0.1129(10) 0.1754(11) 0.050(4) Uani 1 1 d . . . . .
O8 O -0.1046(14) 0.0311(10) 0.2072(11) 0.052(4) Uani 1 1 d . . . . .
O9 O 0.5000 0.0000 0.0000 0.050(4) Uani 1 2 d S U P . .
O10 O -0.0982(15) 0.2385(16) 0.0686(8) 0.070(6) Uani 1 1 d . . . . .
O11 O 0.0068(15) -0.2844(10) 0.1977(11) 0.052(4) Uani 1 1 d . . . . .
O12 O -0.334(2) -0.0211(13) 0.1089(11) 0.069(5) Uani 1 1 d . U . . .
O13 O 0.0691(14) 0.1378(9) 0.1400(9) 0.050(5) Uani 1 1 d . . . . .
O14 O 0.1163(18) 0.0164(11) 0.2634(9) 0.056(5) Uani 1 1 d . . . . .
O15 O -0.3625(13) 0.0071(10) 0.2616(8) 0.039(3) Uani 1 1 d . . . . .
O16 O 0.0762(14) 0.2308(16) -0.0629(9) 0.071(6) Uani 1 1 d . . . . .
O17 O 0.276(2) -0.1316(12) -0.1389(10) 0.061(5) Uani 1 1 d . U . . .
O18 O 0.3384(17) -0.1285(11) -0.0089(9) 0.050(3) Uani 1 1 d D U . . .
O19 O -0.1451(11) 0.0362(15) 0.0416(13) 0.025(5) Uani 0.5 1 d D . P B 1
O20 O 0.0289(13) -0.1071(7) 0.0102(13) 0.028(6) Uani 0.5 1 d D . P B 1
O19A O 0.081(2) 0.0393(17) 0.0421(15) 0.026(6) Uani 0.5 1 d . . P B 2
O20A O -0.0303(12) -0.0291(16) 0.0878(11) 0.025(6) Uani 0.5 1 d D . P B 2
O21 O -0.3287(13) -0.4005(9) 0.4667(8) 0.034(3) Uani 1 1 d . . . . .
O22 O -0.0978(11) -0.4334(8) 0.4805(7) 0.025(3) Uani 1 1 d . . . . .
O23 O -0.2834(14) -0.3565(9) 0.5904(8) 0.035(3) Uani 1 1 d . . . . .
O24 O -0.4105(12) -0.5615(9) 0.5390(7) 0.026(3) Uani 1 1 d . . . . .
O25 O -0.1949(11) -0.5812(8) 0.5760(7) 0.020(3) Uani 1 1 d . . . . .
O26 O -0.4018(12) -0.5091(8) 0.6658(7) 0.025(3) Uani 1 1 d . . . . .
N1 N -0.3046(14) -0.4637(12) 0.3193(10) 0.034(4) Uani 1 1 d . . . . .
N2 N -0.3511(15) -0.6225(11) 0.3832(8) 0.026(3) Uani 1 1 d . . . . .
N3 N -0.0660(15) -0.7014(10) 0.4553(10) 0.029(4) Uani 1 1 d . . . . .
N4 N -0.0076(14) -0.5665(10) 0.3602(10) 0.028(4) Uani 1 1 d . . . . .
N5 N -0.3791(16) -0.4502(11) 0.8026(9) 0.029(4) Uani 1 1 d . . . . .
N6 N -0.3453(15) -0.2891(11) 0.7364(10) 0.031(4) Uani 1 1 d . . . . .
C1 C -0.3053(19) -0.5250(17) 0.2684(11) 0.038(5) Uani 1 1 d . . . . .
C2 C -0.281(3) -0.505(2) 0.1891(15) 0.068(8) Uani 1 1 d . . . . .
H2A H -0.2797 -0.5490 0.1553 0.081 Uiso 1 1 calc R U . . .
C3 C -0.259(2) -0.417(2) 0.1612(15) 0.067(9) Uani 1 1 d . . . . .
H3A H -0.2391 -0.4008 0.1080 0.080 Uiso 1 1 calc R U . . .
C4 C -0.266(2) -0.354(2) 0.2139(16) 0.056(6) Uani 1 1 d . U . . .
H4A H -0.2604 -0.2934 0.1977 0.068 Uiso 1 1 calc R U . . .
C5 C -0.2821(19) -0.3831(16) 0.2915(13) 0.038(5) Uani 1 1 d . U . . .
H5A H -0.2764 -0.3422 0.3257 0.046 Uiso 1 1 calc R U . . .
C6 C -0.3253(19) -0.6150(14) 0.3056(11) 0.033(5) Uani 1 1 d . . . . .
C7 C -0.319(3) -0.6934(19) 0.2647(15) 0.057(7) Uani 1 1 d . . . . .
H7A H -0.3060 -0.6885 0.2109 0.068 Uiso 1 1 calc R U . . .
C8 C -0.331(3) -0.775(2) 0.3041(18) 0.074(10) Uani 1 1 d . . . . .
H8A H -0.3151 -0.8280 0.2778 0.088 Uiso 1 1 calc R U . . .
C9 C -0.367(2) -0.7772(17) 0.3836(16) 0.053(6) Uani 1 1 d . . . . .
H9A H -0.3869 -0.8311 0.4115 0.063 Uiso 1 1 calc R U . . .
C10 C -0.374(2) -0.7025(15) 0.4220(13) 0.039(5) Uani 1 1 d . . . . .
H10A H -0.3941 -0.7064 0.4761 0.046 Uiso 1 1 calc R U . . .
C11 C -0.023(2) -0.7230(14) 0.3796(13) 0.040(5) Uani 1 1 d . . . . .
C12 C -0.008(3) -0.8121(15) 0.3595(15) 0.053(7) Uani 1 1 d . . . . .
H12A H 0.0204 -0.8270 0.3076 0.064 Uiso 1 1 calc R U . . .
C13 C -0.037(3) -0.8783(16) 0.4177(15) 0.056(7) Uani 1 1 d . . . . .
H13A H -0.0255 -0.9390 0.4050 0.067 Uiso 1 1 calc R U . . .
C14 C -0.082(2) -0.8569(13) 0.4932(13) 0.042(6) Uani 1 1 d . . . . .
H14A H -0.1024 -0.9016 0.5327 0.050 Uiso 1 1 calc R U . . .
C15 C -0.096(2) -0.7682(15) 0.5090(14) 0.044(6) Uani 1 1 d . . . . .
H15A H -0.1280 -0.7527 0.5607 0.053 Uiso 1 1 calc R U . . .
C16 C -0.0009(18) -0.6445(13) 0.3253(12) 0.031(4) Uani 1 1 d . . . . .
C17 C 0.029(2) -0.6471(15) 0.2454(12) 0.037(5) Uani 1 1 d . . . . .
H17A H 0.0354 -0.7026 0.2239 0.045 Uiso 1 1 calc R U . . .
C18 C 0.050(2) -0.5713(15) 0.1965(11) 0.037(5) Uani 1 1 d . . . . .
H18A H 0.0633 -0.5726 0.1429 0.045 Uiso 1 1 calc R U . . .
C19 C 0.050(2) -0.4912(16) 0.2320(13) 0.045(6) Uani 1 1 d . . . . .
H19A H 0.0691 -0.4388 0.2016 0.054 Uiso 1 1 calc R U . . .
C20 C 0.0200(19) -0.4909(13) 0.3123(11) 0.031(4) Uani 1 1 d . . . . .
H20A H 0.0188 -0.4371 0.3348 0.037 Uiso 1 1 calc R U . . .
C21 C -0.3685(17) -0.3886(13) 0.8513(11) 0.026(4) Uani 1 1 d . U . . .
C22 C -0.356(2) -0.4166(17) 0.9265(13) 0.042(5) Uani 1 1 d . . . . .
H22A H -0.3478 -0.3751 0.9595 0.051 Uiso 1 1 calc R U . . .
C23 C -0.356(2) -0.5057(18) 0.9495(13) 0.050(6) Uani 1 1 d . . . . .
H23A H -0.3453 -0.5261 0.9989 0.059 Uiso 1 1 calc R U . . .
C24 C -0.371(3) -0.5688(17) 0.9014(14) 0.054(7) Uani 1 1 d . . . . .
H24A H -0.3740 -0.6299 0.9180 0.065 Uiso 1 1 calc R U . . .
C25 C -0.382(2) -0.5354(15) 0.8287(13) 0.044(6) Uani 1 1 d . . . . .
H25A H -0.3915 -0.5761 0.7956 0.053 Uiso 1 1 calc R U . . .
C26 C -0.3640(18) -0.2967(15) 0.8161(12) 0.033(5) Uani 1 1 d . . . . .
C27 C -0.3766(19) -0.2187(16) 0.8556(12) 0.039(5) Uani 1 1 d . . . . .
H27A H -0.3881 -0.2230 0.9093 0.047 Uiso 1 1 calc R U . . .
C28 C -0.372(2) -0.1355(15) 0.8151(13) 0.039(5) Uani 1 1 d . . . . .
H28A H -0.3818 -0.0828 0.8414 0.047 Uiso 1 1 calc R U . . .
C29 C -0.353(2) -0.1295(15) 0.7340(14) 0.043(5) Uani 1 1 d . . . . .
H29A H -0.3507 -0.0735 0.7054 0.052 Uiso 1 1 calc R U . . .
C30 C -0.337(2) -0.2091(12) 0.6991(12) 0.035(5) Uani 1 1 d . . . . .
H30A H -0.3196 -0.2066 0.6450 0.042 Uiso 1 1 calc R U . . .
C31 C -0.2142(18) -0.2567(12) 0.4586(11) 0.026(4) Uani 1 1 d . U . . .
C32 C -0.110(2) -0.2407(14) 0.3957(11) 0.035(5) Uani 1 1 d . . . . .
H32A H -0.0437 -0.2890 0.3761 0.042 Uiso 1 1 calc R U . . .
C33 C -0.107(3) -0.1541(17) 0.3637(14) 0.054(7) Uani 1 1 d . . . . .
H33A H -0.0376 -0.1444 0.3218 0.065 Uiso 1 1 calc R U . . .
C34 C -0.200(3) -0.0815(16) 0.3900(16) 0.058(7) Uani 1 1 d . . . . .
H34A H -0.1942 -0.0225 0.3680 0.069 Uiso 1 1 calc R U . . .
C35 C -0.302(3) -0.0971(18) 0.4496(19) 0.070(8) Uani 1 1 d . . . . .
H35A H -0.3703 -0.0487 0.4670 0.085 Uiso 1 1 calc R U . . .
C36 C -0.307(2) -0.1824(14) 0.4841(16) 0.047(6) Uani 1 1 d . . . . .
H36A H -0.3756 -0.1904 0.5268 0.057 Uiso 1 1 calc R U . . .
C41 C -0.3683(17) -0.6891(11) 0.6525(10) 0.021(4) Uani 1 1 d . . . . .
C42 C -0.3017(19) -0.7270(14) 0.7080(12) 0.035(5) Uani 1 1 d . . . . .
H42A H -0.2408 -0.6973 0.7180 0.042 Uiso 1 1 calc R U . . .
C43 C -0.325(3) -0.8077(17) 0.7481(15) 0.058(7) Uani 1 1 d . . . . .
H43A H -0.2811 -0.8335 0.7857 0.070 Uiso 1 1 calc R U . . .
C44 C -0.416(2) -0.8498(16) 0.7315(16) 0.052(6) Uani 1 1 d . . . . .
H44A H -0.4350 -0.9028 0.7611 0.062 Uiso 1 1 calc R U . . .
C45 C -0.477(3) -0.8195(19) 0.6758(16) 0.065(8) Uani 1 1 d . . . . .
H45A H -0.5342 -0.8522 0.6648 0.077 Uiso 1 1 calc R U . . .
C46 C -0.453(2) -0.7353(14) 0.6339(12) 0.038(5) Uani 1 1 d . . . . .
H46A H -0.4942 -0.7117 0.5945 0.046 Uiso 1 1 calc R U . . .
O1W O 0.538(2) -0.2380(14) 0.0708(13) 0.077(6) Uani 1 1 d D . . . .
H1WA H 0.584(15) -0.209(11) 0.088(15) 0.092 Uiso 1 1 d D U . . .
H1WB H 0.472(11) -0.198(10) 0.066(5) 0.092 Uiso 1 1 d D U . . .
O2W O -0.082(4) 0.446(3) -0.016(2) 0.072(11) Uiso 0.5 1 d D . P . .
H2WA H -0.072(11) 0.485(13) 0.012(11) 0.087 Uiso 0.5 1 d D U P . .
H2WB H -0.11(3) 0.404(13) 0.017(10) 0.087 Uiso 0.5 1 d D 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 O14 1.698(15) . ?
W1 O5 1.866(13) . ?
W1 O13 1.882(13) . ?
W1 O7 1.903(13) . ?
W1 O8 1.915(14) . ?
W1 O19A 2.39(2) . ?
W1 O20A 2.44(2) . ?
W2 O6 1.675(14) . ?
W2 O4 1.828(13) . ?
W2 O16 1.903(17) . ?
W2 O13 1.908(14) . ?
W2 O10 1.977(15) . ?
W2 O19A 2.47(2) . ?
W2 O20 2.52(2) 2 ?
W3 O11 1.681(14) . ?
W3 O7 1.854(14) . ?
W3 O3 1.883(14) . ?
W3 O1 1.893(14) . ?
W3 O16 1.908(16) 2 ?
W3 O20 2.41(2) . ?
W3 O20A 2.47(2) . ?
W4 O2 1.660(13) . ?
W4 O17 1.831(18) . ?
W4 O10 1.859(17) 2 ?
W4 O3 1.906(15) . ?
W4 O18 1.979(16) . ?
W4 O20 2.455(9) . ?
W4 O19 2.48(2) 2 ?
W5 O15 1.675(13) . ?
W5 O12 1.813(17) . ?
W5 O1 1.893(13) . ?
W5 O8 1.919(16) . ?
W5 O17 1.962(17) 2 ?
W5 O19 2.42(2) . ?
W5 O20A 2.452(10) . ?
W6 O5 1.875(14) . ?
W6 O18 1.891(15) . ?
W6 O9 1.9306(11) . ?
W6 O12 1.944(19) 2 ?
W6 O4 1.956(13) . ?
W6 O19 2.42(2) 2 ?
Cu4 O5 1.875(14) . ?
Cu4 O18 1.891(15) . ?
Cu4 O9 1.9306(11) . ?
Cu4 O12 1.944(19) 2 ?
Cu4 O4 1.956(13) . ?
Cu1 O21 1.878(12) . ?
Cu1 O24 1.970(12) . ?
Cu1 N2 1.996(15) . ?
Cu1 N1 2.019(17) . ?
Cu1 O24 2.401(12) 2_446 ?
Cu2 O25 1.931(11) . ?
Cu2 N4 1.978(17) . ?
Cu2 O22 1.997(12) . ?
Cu2 N3 2.010(14) . ?
Cu2 O22 2.250(13) 2_546 ?
Cu3 O23 1.868(13) . ?
Cu3 O26 1.899(12) . ?
Cu3 N6 1.989(16) . ?
Cu3 N5 1.998(15) . ?
P1 O19A 1.53(2) . ?
P1 O19A 1.53(2) 2 ?
P1 O20A 1.545(19) 2 ?
P1 O20A 1.545(19) . ?
P1 O19 1.558(10) 2 ?
P1 O19 1.558(10) . ?
P1 O20 1.560(9) . ?
P1 O20 1.560(9) 2 ?
P2 O21 1.521(13) . ?
P2 O23 1.534(14) . ?
P2 O22 1.549(12) . ?
P2 C31 1.807(18) . ?
P3 O26 1.509(13) . ?
P3 O24 1.518(13) . ?
P3 O25 1.519(12) . ?
P3 C41 1.827(17) . ?
O9 Cu4 1.9306(11) 2_655 ?
O9 W6 1.9306(11) 2_655 ?
O10 W4 1.859(17) 2 ?
O12 Cu4 1.944(19) 2 ?
O12 W6 1.944(19) 2 ?
O16 W3 1.908(16) 2 ?
O17 W5 1.962(17) 2 ?
O19 O20 1.81(2) 2 ?
O19 W6 2.42(2) 2 ?
O19 W4 2.48(2) 2 ?
O20 O19 1.81(2) 2 ?
O20 W2 2.52(2) 2 ?
O19A O20A 1.72(3) . ?
O22 Cu2 2.250(13) 2_546 ?
O24 Cu1 2.401(12) 2_446 ?
N1 C5 1.29(3) . ?
N1 C1 1.36(3) . ?
N2 C6 1.34(2) . ?
N2 C10 1.34(3) . ?
N3 C15 1.33(3) . ?
N3 C11 1.36(3) . ?
N4 C16 1.36(2) . ?
N4 C20 1.37(2) . ?
N5 C25 1.31(3) . ?
N5 C21 1.37(2) . ?
N6 C30 1.31(2) . ?
N6 C26 1.38(3) . ?
C1 C2 1.38(3) . ?
C1 C6 1.46(3) . ?
C2 C3 1.40(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.37(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.38(3) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.42(3) . ?
C7 C8 1.34(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.36(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.35(3) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.38(3) . ?
C11 C16 1.45(3) . ?
C12 C13 1.37(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.35(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.35(3) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.38(3) . ?
C17 C18 1.37(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.41(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.38(3) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.40(3) . ?
C21 C26 1.45(3) . ?
C22 C23 1.35(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.40(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.36(3) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.39(3) . ?
C27 C28 1.37(3) . ?
C27 H27A 0.9300 . ?
C28 C29 1.40(3) . ?
C28 H28A 0.9300 . ?
C29 C30 1.36(3) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C36 1.36(3) . ?
C31 C32 1.40(3) . ?
C32 C33 1.36(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.35(4) . ?
C33 H33A 0.9300 . ?
C34 C35 1.35(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.36(3) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C41 C46 1.38(3) . ?
C41 C42 1.38(3) . ?
C42 C43 1.36(3) . ?
C42 H42A 0.9300 . ?
C43 C44 1.38(4) . ?
C43 H43A 0.9300 . ?
C44 C45 1.33(4) . ?
C44 H44A 0.9300 . ?
C45 C46 1.42(3) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
O1W H1WA 0.851(10) . ?
O1W H1WB 0.851(10) . ?
O2W H2WA 0.850(10) . ?
O2W H2WB 0.850(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O14 W1 O5 101.9(8) . . ?
O14 W1 O13 102.0(8) . . ?
O5 W1 O13 89.8(6) . . ?
O14 W1 O7 101.1(8) . . ?
O5 W1 O7 86.6(6) . . ?
O13 W1 O7 156.9(8) . . ?
O14 W1 O8 101.3(9) . . ?
O5 W1 O8 156.5(8) . . ?
O13 W1 O8 89.3(6) . . ?
O7 W1 O8 85.1(6) . . ?
O14 W1 O19A 162.7(9) . . ?
O5 W1 O19A 67.1(7) . . ?
O13 W1 O19A 65.9(8) . . ?
O7 W1 O19A 91.8(8) . . ?
O8 W1 O19A 91.2(8) . . ?
O14 W1 O20A 155.7(8) . . ?
O5 W1 O20A 95.1(6) . . ?
O13 W1 O20A 95.3(8) . . ?
O7 W1 O20A 62.3(8) . . ?
O8 W1 O20A 61.6(6) . . ?
O19A W1 O20A 41.6(7) . . ?
O6 W2 O4 102.7(7) . . ?
O6 W2 O16 100.5(9) . . ?
O4 W2 O16 92.5(7) . . ?
O6 W2 O13 102.7(8) . . ?
O4 W2 O13 90.4(6) . . ?
O16 W2 O13 155.4(9) . . ?
O6 W2 O10 98.7(9) . . ?
O4 W2 O10 158.6(8) . . ?
O16 W2 O10 83.6(6) . . ?
O13 W2 O10 84.8(7) . . ?
O6 W2 O19A 162.6(8) . . ?
O4 W2 O19A 68.0(7) . . ?
O16 W2 O19A 94.7(9) . . ?
O13 W2 O19A 63.9(8) . . ?
O10 W2 O19A 91.3(9) . . ?
O6 W2 O20 155.1(7) . 2 ?
O4 W2 O20 96.2(5) . 2 ?
O16 W2 O20 62.2(8) . 2 ?
O13 W2 O20 93.2(7) . 2 ?
O10 W2 O20 63.3(6) . 2 ?
O11 W3 O7 102.7(8) . . ?
O11 W3 O3 101.2(9) . . ?
O7 W3 O3 90.6(7) . . ?
O11 W3 O1 101.3(8) . . ?
O7 W3 O1 87.5(6) . . ?
O3 W3 O1 157.3(8) . . ?
O11 W3 O16 101.1(9) . 2 ?
O7 W3 O16 156.2(9) . 2 ?
O3 W3 O16 86.5(7) . 2 ?
O1 W3 O16 86.2(6) . 2 ?
O11 W3 O20 158.7(7) . . ?
O7 W3 O20 93.0(8) . . ?
O3 W3 O20 63.9(6) . . ?
O1 W3 O20 93.7(6) . . ?
O16 W3 O20 64.6(8) 2 . ?
O11 W3 O20A 158.0(8) . . ?
O7 W3 O20A 62.2(7) . . ?
O3 W3 O20A 95.2(7) . . ?
O1 W3 O20A 64.1(5) . . ?
O16 W3 O20A 94.5(9) 2 . ?
O2 W4 O17 102.1(8) . . ?
O2 W4 O10 99.0(8) . 2 ?
O17 W4 O10 94.7(8) . 2 ?
O2 W4 O3 101.4(8) . . ?
O17 W4 O3 155.7(9) . . ?
O10 W4 O3 87.6(7) 2 . ?
O2 W4 O18 101.3(7) . . ?
O17 W4 O18 85.7(7) . . ?
O10 W4 O18 159.1(8) 2 . ?
O3 W4 O18 83.8(7) . . ?
O2 W4 O20 157.3(6) . . ?
O17 W4 O20 96.4(8) . . ?
O10 W4 O20 66.1(8) 2 . ?
O3 W4 O20 62.5(7) . . ?
O18 W4 O20 93.0(7) . . ?
O2 W4 O19 159.6(6) . 2 ?
O17 W4 O19 63.3(8) . 2 ?
O10 W4 O19 96.4(8) 2 2 ?
O3 W4 O19 92.4(8) . 2 ?
O18 W4 O19 65.0(7) . 2 ?
O20 W4 O19 43.0(4) . 2 ?
O15 W5 O12 102.9(9) . . ?
O15 W5 O1 103.1(7) . . ?
O12 W5 O1 90.4(7) . . ?
O15 W5 O8 101.5(7) . . ?
O12 W5 O8 155.5(9) . . ?
O1 W5 O8 86.9(6) . . ?
O15 W5 O17 100.4(8) . 2 ?
O12 W5 O17 87.8(8) . 2 ?
O1 W5 O17 156.2(8) . 2 ?
O8 W5 O17 84.9(7) . 2 ?
O15 W5 O19 159.2(7) . . ?
O12 W5 O19 65.7(8) . . ?
O1 W5 O19 94.5(7) . . ?
O8 W5 O19 90.2(7) . . ?
O17 W5 O19 63.2(7) 2 . ?
O15 W5 O20A 158.1(7) . . ?
O12 W5 O20A 95.6(9) . . ?
O1 W5 O20A 64.5(7) . . ?
O8 W5 O20A 61.4(7) . . ?
O17 W5 O20A 92.0(8) 2 . ?
O5 W6 O18 92.1(6) . . ?
O5 W6 O9 100.8(5) . . ?
O18 W6 O9 98.3(5) . . ?
O5 W6 O12 159.9(8) . 2 ?
O18 W6 O12 89.5(7) . 2 ?
O9 W6 O12 98.8(6) . 2 ?
O5 W6 O4 87.7(6) . . ?
O18 W6 O4 163.3(7) . . ?
O9 W6 O4 98.2(4) . . ?
O12 W6 O4 85.1(7) 2 . ?
O5 W6 O19 98.0(7) . 2 ?
O18 W6 O19 67.5(7) . 2 ?
O9 W6 O19 156.9(4) . 2 ?
O12 W6 O19 64.2(8) 2 2 ?
O4 W6 O19 96.0(7) . 2 ?
O5 Cu4 O18 92.1(6) . . ?
O5 Cu4 O9 100.8(5) . . ?
O18 Cu4 O9 98.3(5) . . ?
O5 Cu4 O12 159.9(8) . 2 ?
O18 Cu4 O12 89.5(7) . 2 ?
O9 Cu4 O12 98.8(6) . 2 ?
O5 Cu4 O4 87.7(6) . . ?
O18 Cu4 O4 163.3(7) . . ?
O9 Cu4 O4 98.2(4) . . ?
O12 Cu4 O4 85.1(7) 2 . ?
O21 Cu1 O24 92.9(6) . . ?
O21 Cu1 N2 166.0(6) . . ?
O24 Cu1 N2 93.3(6) . . ?
O21 Cu1 N1 92.6(7) . . ?
O24 Cu1 N1 173.5(6) . . ?
N2 Cu1 N1 80.6(7) . . ?
O21 Cu1 O24 89.2(5) . 2_446 ?
O24 Cu1 O24 83.0(5) . 2_446 ?
N2 Cu1 O24 104.1(5) . 2_446 ?
N1 Cu1 O24 100.5(5) . 2_446 ?
O25 Cu2 N4 159.8(6) . . ?
O25 Cu2 O22 92.4(5) . . ?
N4 Cu2 O22 94.3(5) . . ?
O25 Cu2 N3 91.5(6) . . ?
N4 Cu2 N3 79.6(6) . . ?
O22 Cu2 N3 171.6(6) . . ?
O25 Cu2 O22 95.7(5) . 2_546 ?
N4 Cu2 O22 104.2(5) . 2_546 ?
O22 Cu2 O22 81.2(5) . 2_546 ?
N3 Cu2 O22 105.8(6) . 2_546 ?
O23 Cu3 O26 99.2(6) . . ?
O23 Cu3 N6 91.2(7) . . ?
O26 Cu3 N6 164.0(6) . . ?
O23 Cu3 N5 165.7(7) . . ?
O26 Cu3 N5 90.5(6) . . ?
N6 Cu3 N5 81.7(7) . . ?
O19A P1 O19A 180.0(14) . 2 ?
O19A P1 O20A 112.0(12) . 2 ?
O19A P1 O20A 68.0(12) 2 2 ?
O19A P1 O20A 68.0(12) . . ?
O19A P1 O20A 112.0(12) 2 . ?
O20A P1 O20A 180.0 2 . ?
O19 P1 O19 180.0 2 . ?
O19 P1 O20 70.9(10) 2 . ?
O19 P1 O20 109.1(10) . . ?
O19 P1 O20 109.1(10) 2 2 ?
O19 P1 O20 70.9(10) . 2 ?
O20 P1 O20 180.0 . 2 ?
O21 P2 O23 114.2(8) . . ?
O21 P2 O22 110.6(7) . . ?
O23 P2 O22 113.1(8) . . ?
O21 P2 C31 105.9(8) . . ?
O23 P2 C31 105.0(8) . . ?
O22 P2 C31 107.3(8) . . ?
O26 P3 O24 111.6(7) . . ?
O26 P3 O25 110.6(7) . . ?
O24 P3 O25 114.1(7) . . ?
O26 P3 C41 105.2(7) . . ?
O24 P3 C41 106.7(8) . . ?
O25 P3 C41 108.1(7) . . ?
W5 O1 W3 138.9(9) . . ?
W3 O3 W4 139.0(10) . . ?
W2 O4 Cu4 135.3(8) . . ?
W2 O4 W6 135.3(8) . . ?
W1 O5 Cu4 136.5(9) . . ?
W1 O5 W6 136.5(9) . . ?
W3 O7 W1 142.4(10) . . ?
W1 O8 W5 141.0(10) . . ?
W6 O9 W6 180.0 2_655 . ?
Cu4 O9 Cu4 180.0 2_655 . ?
W4 O10 W2 138.3(11) 2 . ?
W5 O12 Cu4 136.9(12) . 2 ?
W5 O12 W6 136.9(12) . 2 ?
W1 O13 W2 136.0(9) . . ?
W2 O16 W3 140.0(13) . 2 ?
W4 O17 W5 140.0(11) . 2 ?
Cu4 O18 W4 133.9(9) . . ?
W6 O18 W4 133.9(9) . . ?
P1 O19 O20 54.6(6) . 2 ?
P1 O19 W6 121.5(12) . 2 ?
O20 O19 W6 126.9(15) 2 2 ?
P1 O19 W5 125.2(13) . . ?
O20 O19 W5 135.6(15) 2 . ?
W6 O19 W5 92.5(5) 2 . ?
P1 O19 W4 122.4(11) . 2 ?
O20 O19 W4 67.8(8) 2 2 ?
W6 O19 W4 93.4(6) 2 2 ?
W5 O19 W4 93.4(5) . 2 ?
P1 O20 O19 54.5(6) . 2 ?
P1 O20 W3 124.4(11) . . ?
O19 O20 W3 132.2(15) 2 . ?
P1 O20 W4 123.7(7) . . ?
O19 O20 W4 69.2(6) 2 . ?
W3 O20 W4 93.8(5) . . ?
P1 O20 W2 121.1(11) . 2 ?
O19 O20 W2 130.3(14) 2 2 ?
W3 O20 W2 93.2(4) . 2 ?
W4 O20 W2 92.2(5) . 2 ?
P1 O19A O20A 56.5(10) . . ?
P1 O19A W1 127.2(13) . . ?
O20A O19A W1 70.8(11) . . ?
P1 O19A W2 125.8(14) . . ?
O20A O19A W2 136.1(15) . . ?
W1 O19A W2 92.7(8) . . ?
P1 O20A O19A 55.6(10) . . ?
P1 O20A W1 123.1(10) . . ?
O19A O20A W1 67.6(11) . . ?
P1 O20A W5 124.0(10) . . ?
O19A O20A W5 133.1(14) . . ?
W1 O20A W5 95.2(6) . . ?
P1 O20A W3 121.4(11) . . ?
O19A O20A W3 130.2(12) . . ?
W1 O20A W3 92.7(8) . . ?
W5 O20A W3 92.1(6) . . ?
P2 O21 Cu1 141.2(9) . . ?
P2 O22 Cu2 122.6(7) . . ?
P2 O22 Cu2 126.9(7) . 2_546 ?
Cu2 O22 Cu2 98.8(5) . 2_546 ?
P2 O23 Cu3 149.4(9) . . ?
P3 O24 Cu1 131.4(8) . . ?
P3 O24 Cu1 119.4(7) . 2_446 ?
Cu1 O24 Cu1 97.0(5) . 2_446 ?
P3 O25 Cu2 133.8(7) . . ?
P3 O26 Cu3 132.9(7) . . ?
C5 N1 C1 117.8(19) . . ?
C5 N1 Cu1 127.4(16) . . ?
C1 N1 Cu1 114.3(14) . . ?
C6 N2 C10 120.2(17) . . ?
C6 N2 Cu1 114.4(13) . . ?
C10 N2 Cu1 125.3(13) . . ?
C15 N3 C11 118.2(17) . . ?
C15 N3 Cu2 126.3(14) . . ?
C11 N3 Cu2 115.5(13) . . ?
C16 N4 C20 117.0(17) . . ?
C16 N4 Cu2 116.4(13) . . ?
C20 N4 Cu2 126.2(12) . . ?
C25 N5 C21 118.7(17) . . ?
C25 N5 Cu3 125.9(14) . . ?
C21 N5 Cu3 114.0(13) . . ?
C30 N6 C26 119.7(17) . . ?
C30 N6 Cu3 126.3(14) . . ?
C26 N6 Cu3 113.8(13) . . ?
N1 C1 C2 123(2) . . ?
N1 C1 C6 113.2(17) . . ?
C2 C1 C6 124(2) . . ?
C1 C2 C3 118(3) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 H2A 121.2 . . ?
C4 C3 C2 118(3) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
C3 C4 C5 119(3) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 124(2) . . ?
N1 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
N2 C6 C7 119(2) . . ?
N2 C6 C1 116.6(17) . . ?
C7 C6 C1 124(2) . . ?
C8 C7 C6 120(2) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C7 C8 C9 119(2) . . ?
C7 C8 H8A 120.6 . . ?
C9 C8 H8A 120.6 . . ?
C10 C9 C8 121(3) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
N2 C10 C9 121(2) . . ?
N2 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
N3 C11 C12 121(2) . . ?
N3 C11 C16 113.9(17) . . ?
C12 C11 C16 126(2) . . ?
C13 C12 C11 119(2) . . ?
C13 C12 H12A 120.7 . . ?
C11 C12 H12A 120.7 . . ?
C14 C13 C12 121(2) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C15 C14 C13 117(2) . . ?
C15 C14 H14A 121.3 . . ?
C13 C14 H14A 121.3 . . ?
N3 C15 C14 124(2) . . ?
N3 C15 H15A 118.0 . . ?
C14 C15 H15A 118.0 . . ?
N4 C16 C17 121.6(19) . . ?
N4 C16 C11 113.7(18) . . ?
C17 C16 C11 124.7(19) . . ?
C18 C17 C16 122.6(19) . . ?
C18 C17 H17A 118.7 . . ?
C16 C17 H17A 118.7 . . ?
C17 C18 C19 116.2(19) . . ?
C17 C18 H18A 121.9 . . ?
C19 C18 H18A 121.9 . . ?
C20 C19 C18 120(2) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
N4 C20 C19 122.8(18) . . ?
N4 C20 H20A 118.6 . . ?
C19 C20 H20A 118.6 . . ?
N5 C21 C22 121.0(19) . . ?
N5 C21 C26 114.2(17) . . ?
C22 C21 C26 124.7(18) . . ?
C23 C22 C21 118(2) . . ?
C23 C22 H22A 121.2 . . ?
C21 C22 H22A 121.2 . . ?
C22 C23 C24 122(2) . . ?
C22 C23 H23A 119.0 . . ?
C24 C23 H23A 119.0 . . ?
C25 C24 C23 116(2) . . ?
C25 C24 H24A 121.9 . . ?
C23 C24 H24A 121.9 . . ?
N5 C25 C24 124(2) . . ?
N5 C25 H25A 117.8 . . ?
C24 C25 H25A 117.8 . . ?
N6 C26 C27 119(2) . . ?
N6 C26 C21 115.2(17) . . ?
C27 C26 C21 125.7(19) . . ?
C28 C27 C26 120(2) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C27 C28 C29 120.1(19) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C30 C29 C28 117(2) . . ?
C30 C29 H29A 121.5 . . ?
C28 C29 H29A 121.5 . . ?
N6 C30 C29 124(2) . . ?
N6 C30 H30A 117.8 . . ?
C29 C30 H30A 117.8 . . ?
C36 C31 C32 116.6(19) . . ?
C36 C31 P2 119.9(16) . . ?
C32 C31 P2 123.4(15) . . ?
C33 C32 C31 120(2) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C34 C33 C32 123(2) . . ?
C34 C33 H33A 118.6 . . ?
C32 C33 H33A 118.6 . . ?
C33 C34 C35 118(2) . . ?
C33 C34 H34A 121.1 . . ?
C35 C34 H34A 121.1 . . ?
C34 C35 C36 121(3) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C35 C36 C31 122(2) . . ?
C35 C36 H36A 118.8 . . ?
C31 C36 H36A 118.8 . . ?
C46 C41 C42 120.4(17) . . ?
C46 C41 P3 120.6(14) . . ?
C42 C41 P3 119.0(14) . . ?
C43 C42 C41 120(2) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C42 C43 C44 118(2) . . ?
C42 C43 H43A 120.9 . . ?
C44 C43 H43A 120.9 . . ?
C45 C44 C43 124(2) . . ?
C45 C44 H44A 117.8 . . ?
C43 C44 H44A 117.8 . . ?
C44 C45 C46 118(2) . . ?
C44 C45 H45A 121.2 . . ?
C46 C45 H45A 121.2 . . ?
C41 C46 C45 119(2) . . ?
C41 C46 H46A 120.5 . . ?
C45 C46 H46A 120.5 . . ?
H1WA O1W H1WB 105.0(17) . . ?
H2WA O2W H2WB 105.1(17) . . ?

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
O15 W5 O1 W3 -154.1(13) . . . . ?
O12 W5 O1 W3 102.6(14) . . . . ?
O8 W5 O1 W3 -53.0(14) . . . . ?
O17 W5 O1 W3 17(2) 2 . . . ?
O19 W5 O1 W3 37.0(14) . . . . ?
O20A W5 O1 W3 6.6(12) . . . . ?
O11 W3 O1 W5 156.0(13) . . . . ?
O7 W3 O1 W5 53.6(14) . . . . ?
O3 W3 O1 W5 -32(3) . . . . ?
O16 W3 O1 W5 -103.5(14) 2 . . . ?
O20 W3 O1 W5 -39.3(14) . . . . ?
O20A W3 O1 W5 -6.6(12) . . . . ?
O11 W3 O3 W4 153.7(17) . . . . ?
O7 W3 O3 W4 -103.3(18) . . . . ?
O1 W3 O3 W4 -18(3) . . . . ?
O16 W3 O3 W4 53.1(18) 2 . . . ?
O20 W3 O3 W4 -10.2(15) . . . . ?
O20A W3 O3 W4 -41.1(18) . . . . ?
O6 W2 O4 Cu4 158.4(12) . . . . ?
O16 W2 O4 Cu4 -100.3(13) . . . . ?
O13 W2 O4 Cu4 55.3(12) . . . . ?
O10 W2 O4 Cu4 -21(3) . . . . ?
O19A W2 O4 Cu4 -6.2(11) . . . . ?
O6 W2 O4 W6 158.4(12) . . . . ?
O16 W2 O4 W6 -100.3(13) . . . . ?
O13 W2 O4 W6 55.3(12) . . . . ?
O10 W2 O4 W6 -21(3) . . . . ?
O20 W2 O4 W6 -38.0(12) 2 . . . ?
O14 W1 O5 Cu4 -160.0(12) . . . . ?
O13 W1 O5 Cu4 -57.8(13) . . . . ?
O7 W1 O5 Cu4 99.3(13) . . . . ?
O8 W1 O5 Cu4 30(2) . . . . ?
O19A W1 O5 Cu4 5.9(11) . . . . ?
O20A W1 O5 Cu4 37.5(13) . . . . ?
O14 W1 O5 W6 -160.0(12) . . . . ?
O13 W1 O5 W6 -57.8(13) . . . . ?
O7 W1 O5 W6 99.3(13) . . . . ?
O8 W1 O5 W6 30(2) . . . . ?
O18 Cu4 O5 W1 -104.4(12) . . . . ?
O9 Cu4 O5 W1 156.8(10) . . . . ?
O12 Cu4 O5 W1 -10(3) 2 . . . ?
O4 Cu4 O5 W1 58.9(12) . . . . ?
O18 W6 O5 W1 -104.4(12) . . . . ?
O9 W6 O5 W1 156.8(10) . . . . ?
O12 W6 O5 W1 -10(3) 2 . . . ?
O4 W6 O5 W1 58.9(12) . . . . ?
O19 W6 O5 W1 -36.8(13) 2 . . . ?
O11 W3 O7 W1 -156.7(14) . . . . ?
O3 W3 O7 W1 101.7(15) . . . . ?
O1 W3 O7 W1 -55.7(15) . . . . ?
O16 W3 O7 W1 19(3) 2 . . . ?
O20 W3 O7 W1 37.9(14) . . . . ?
O20A W3 O7 W1 6.2(12) . . . . ?
O15 W5 O12 Cu4 153.1(15) . . . 2 ?
O1 W5 O12 Cu4 -103.3(16) . . . 2 ?
O8 W5 O12 Cu4 -20(3) . . . 2 ?
O17 W5 O12 Cu4 52.9(16) 2 . . 2 ?
O20A W5 O12 Cu4 -38.9(17) . . . 2 ?
O15 W5 O12 W6 153.1(15) . . . 2 ?
O1 W5 O12 W6 -103.3(16) . . . 2 ?
O8 W5 O12 W6 -20(3) . . . 2 ?
O17 W5 O12 W6 52.9(16) 2 . . 2 ?
O19 W5 O12 W6 -8.5(13) . . . 2 ?
O14 W1 O13 W2 153.2(13) . . . . ?
O5 W1 O13 W2 51.1(13) . . . . ?
O7 W1 O13 W2 -30(2) . . . . ?
O8 W1 O13 W2 -105.4(13) . . . . ?
O19A W1 O13 W2 -13.7(12) . . . . ?
O20A W1 O13 W2 -44.0(13) . . . . ?
O2 W4 O17 W5 -160.2(15) . . . 2 ?
O10 W4 O17 W5 99.5(16) 2 . . 2 ?
O3 W4 O17 W5 5(3) . . . 2 ?
O18 W4 O17 W5 -59.5(15) . . . 2 ?
O20 W4 O17 W5 33.1(16) . . . 2 ?
O19 W4 O17 W5 4.7(13) 2 . . 2 ?
O5 Cu4 O18 W4 103.0(12) . . . . ?
O9 Cu4 O18 W4 -155.8(11) . . . . ?
O12 Cu4 O18 W4 -56.9(13) 2 . . . ?
O4 Cu4 O18 W4 14(3) . . . . ?
O5 W6 O18 W4 103.0(12) . . . . ?
O9 W6 O18 W4 -155.8(11) . . . . ?
O12 W6 O18 W4 -56.9(13) 2 . . . ?
O4 W6 O18 W4 14(3) . . . . ?
O19 W6 O18 W4 5.2(11) 2 . . . ?
O20 P1 O19 O20 180.000(0) . . . 2 ?
O20 P1 O19 W6 -64.7(17) . . . 2 ?
O20 P1 O19 W6 115.3(17) 2 . . 2 ?
O20 P1 O19 W5 55.1(18) . . . . ?
O20 P1 O19 W5 -124.9(18) 2 . . . ?
O20 P1 O19 W4 177.3(14) . . . 2 ?
O20 P1 O19 W4 -2.7(14) 2 . . 2 ?
O19 P1 O20 O19 180.001(0) . . . 2 ?
O19 P1 O20 W3 120.7(16) 2 . . . ?
O19 P1 O20 W3 -59.3(16) . . . . ?
O19 P1 O20 W4 -2.8(14) 2 . . . ?
O19 P1 O20 W4 177.2(14) . . . . ?
O19 P1 O20 W2 -119.8(14) 2 . . 2 ?
O19 P1 O20 W2 60.2(14) . . . 2 ?
O20A P1 O19A O20A 179.999(0) 2 . . . ?
O20A P1 O19A W1 -177.6(13) 2 . . . ?
O20A P1 O19A W1 2.4(13) . . . . ?
O20A P1 O19A W2 54.0(18) 2 . . . ?
O20A P1 O19A W2 -126.0(18) . . . . ?
O19A P1 O20A O19A 180.000(0) 2 . . . ?
O19A P1 O20A W1 -2.2(12) . . . . ?
O19A P1 O20A W1 177.8(12) 2 . . . ?
O19A P1 O20A W5 122.5(18) . . . . ?
O19A P1 O20A W5 -57.5(18) 2 . . . ?
O19A P1 O20A W3 -119.9(14) . . . . ?
O19A P1 O20A W3 60.1(14) 2 . . . ?
W1 O19A O20A P1 -178.0(11) . . . . ?
W2 O19A O20A P1 109(2) . . . . ?
P1 O19A O20A W1 178.0(11) . . . . ?
W2 O19A O20A W1 -73.1(17) . . . . ?
P1 O19A O20A W5 -106.6(18) . . . . ?
W1 O19A O20A W5 75.4(16) . . . . ?
W2 O19A O20A W5 2(3) . . . . ?
P1 O19A O20A W3 104.3(15) . . . . ?
W1 O19A O20A W3 -73.7(15) . . . . ?
W2 O19A O20A W3 -146.7(13) . . . . ?
O23 P2 O21 Cu1 -101.7(15) . . . . ?
O22 P2 O21 Cu1 27.3(17) . . . . ?
C31 P2 O21 Cu1 143.3(14) . . . . ?
O24 Cu1 O21 P2 69.1(15) . . . . ?
N2 Cu1 O21 P2 -47(3) . . . . ?
N1 Cu1 O21 P2 -107.4(15) . . . . ?
O24 Cu1 O21 P2 152.1(15) 2_446 . . . ?
O21 P2 O22 Cu2 -38.6(11) . . . . ?
O23 P2 O22 Cu2 90.9(10) . . . . ?
C31 P2 O22 Cu2 -153.7(9) . . . . ?
O21 P2 O22 Cu2 -173.7(8) . . . 2_546 ?
O23 P2 O22 Cu2 -44.1(11) . . . 2_546 ?
C31 P2 O22 Cu2 71.3(10) . . . 2_546 ?
O21 P2 O23 Cu3 57(2) . . . . ?
O22 P2 O23 Cu3 -71(2) . . . . ?
C31 P2 O23 Cu3 172.3(18) . . . . ?
O26 Cu3 O23 P2 -17(2) . . . . ?
N6 Cu3 O23 P2 175.4(19) . . . . ?
N5 Cu3 O23 P2 116(3) . . . . ?
O26 P3 O24 Cu1 103.9(10) . . . . ?
O25 P3 O24 Cu1 -22.4(13) . . . . ?
C41 P3 O24 Cu1 -141.7(10) . . . . ?
O26 P3 O24 Cu1 -29.0(10) . . . 2_446 ?
O25 P3 O24 Cu1 -155.3(7) . . . 2_446 ?
C41 P3 O24 Cu1 85.4(9) . . . 2_446 ?
O26 P3 O25 Cu2 -126.9(10) . . . . ?
O24 P3 O25 Cu2 -0.1(13) . . . . ?
C41 P3 O25 Cu2 118.4(10) . . . . ?
O24 P3 O26 Cu3 -105.0(11) . . . . ?
O25 P3 O26 Cu3 23.1(13) . . . . ?
C41 P3 O26 Cu3 139.6(10) . . . . ?
O23 Cu3 O26 P3 39.8(12) . . . . ?
N6 Cu3 O26 P3 169.8(19) . . . . ?
N5 Cu3 O26 P3 -129.7(11) . . . . ?
C5 N1 C1 C2 1(3) . . . . ?
Cu1 N1 C1 C2 173.7(19) . . . . ?
C5 N1 C1 C6 177.2(17) . . . . ?
Cu1 N1 C1 C6 -10(2) . . . . ?
N1 C1 C2 C3 -2(4) . . . . ?
C6 C1 C2 C3 -178(2) . . . . ?
C1 C2 C3 C4 -2(4) . . . . ?
C2 C3 C4 C5 7(4) . . . . ?
C1 N1 C5 C4 4(3) . . . . ?
Cu1 N1 C5 C4 -167.8(17) . . . . ?
C3 C4 C5 N1 -8(4) . . . . ?
C10 N2 C6 C7 -2(3) . . . . ?
Cu1 N2 C6 C7 -178.4(17) . . . . ?
C10 N2 C6 C1 178.5(18) . . . . ?
Cu1 N2 C6 C1 2(2) . . . . ?
N1 C1 C6 N2 6(3) . . . . ?
C2 C1 C6 N2 -178(2) . . . . ?
N1 C1 C6 C7 -174(2) . . . . ?
C2 C1 C6 C7 2(4) . . . . ?
N2 C6 C7 C8 -4(4) . . . . ?
C1 C6 C7 C8 176(2) . . . . ?
C6 C7 C8 C9 9(4) . . . . ?
C7 C8 C9 C10 -9(4) . . . . ?
C6 N2 C10 C9 2(3) . . . . ?
Cu1 N2 C10 C9 178.4(17) . . . . ?
C8 C9 C10 N2 3(4) . . . . ?
C15 N3 C11 C12 -1(3) . . . . ?
Cu2 N3 C11 C12 178.1(19) . . . . ?
C15 N3 C11 C16 176.5(19) . . . . ?
Cu2 N3 C11 C16 -4(2) . . . . ?
N3 C11 C12 C13 -1(4) . . . . ?
C16 C11 C12 C13 -178(2) . . . . ?
C11 C12 C13 C14 2(4) . . . . ?
C12 C13 C14 C15 -1(4) . . . . ?
C11 N3 C15 C14 2(3) . . . . ?
Cu2 N3 C15 C14 -177.1(18) . . . . ?
C13 C14 C15 N3 -1(4) . . . . ?
C20 N4 C16 C17 -2(3) . . . . ?
Cu2 N4 C16 C17 171.4(15) . . . . ?
C20 N4 C16 C11 176.2(17) . . . . ?
Cu2 N4 C16 C11 -11(2) . . . . ?
N3 C11 C16 N4 10(3) . . . . ?
C12 C11 C16 N4 -173(2) . . . . ?
N3 C11 C16 C17 -173(2) . . . . ?
C12 C11 C16 C17 5(4) . . . . ?
N4 C16 C17 C18 -2(3) . . . . ?
C11 C16 C17 C18 -180(2) . . . . ?
C16 C17 C18 C19 5(3) . . . . ?
C17 C18 C19 C20 -4(3) . . . . ?
C16 N4 C20 C19 2(3) . . . . ?
Cu2 N4 C20 C19 -170.2(16) . . . . ?
C18 C19 C20 N4 1(3) . . . . ?
C25 N5 C21 C22 2(3) . . . . ?
Cu3 N5 C21 C22 -164.9(14) . . . . ?
C25 N5 C21 C26 178.9(18) . . . . ?
Cu3 N5 C21 C26 12(2) . . . . ?
N5 C21 C22 C23 -1(3) . . . . ?
C26 C21 C22 C23 -177(2) . . . . ?
C21 C22 C23 C24 -2(4) . . . . ?
C22 C23 C24 C25 2(4) . . . . ?
C21 N5 C25 C24 -2(4) . . . . ?
Cu3 N5 C25 C24 163.8(19) . . . . ?
C23 C24 C25 N5 0(4) . . . . ?
C30 N6 C26 C27 1(3) . . . . ?
Cu3 N6 C26 C27 -173.3(15) . . . . ?
C30 N6 C26 C21 -178.6(18) . . . . ?
Cu3 N6 C26 C21 7(2) . . . . ?
N5 C21 C26 N6 -12(2) . . . . ?
C22 C21 C26 N6 164.2(18) . . . . ?
N5 C21 C26 C27 167.9(19) . . . . ?
C22 C21 C26 C27 -16(3) . . . . ?
N6 C26 C27 C28 1(3) . . . . ?
C21 C26 C27 C28 -179.2(19) . . . . ?
C26 C27 C28 C29 -1(3) . . . . ?
C27 C28 C29 C30 -1(3) . . . . ?
C26 N6 C30 C29 -4(3) . . . . ?
Cu3 N6 C30 C29 170.3(17) . . . . ?
C28 C29 C30 N6 3(3) . . . . ?
O21 P2 C31 C36 78.9(19) . . . . ?
O23 P2 C31 C36 -42(2) . . . . ?
O22 P2 C31 C36 -162.9(17) . . . . ?
O21 P2 C31 C32 -98.0(17) . . . . ?
O23 P2 C31 C32 140.8(16) . . . . ?
O22 P2 C31 C32 20.2(19) . . . . ?
C36 C31 C32 C33 0(3) . . . . ?
P2 C31 C32 C33 176.6(17) . . . . ?
C31 C32 C33 C34 0(4) . . . . ?
C32 C33 C34 C35 -2(4) . . . . ?
C33 C34 C35 C36 4(5) . . . . ?
C34 C35 C36 C31 -4(5) . . . . ?
C32 C31 C36 C35 2(4) . . . . ?
P2 C31 C36 C35 -175(2) . . . . ?
O26 P3 C41 C46 111.0(16) . . . . ?
O24 P3 C41 C46 -7.7(18) . . . . ?
O25 P3 C41 C46 -130.8(15) . . . . ?
O26 P3 C41 C42 -69.5(16) . . . . ?
O24 P3 C41 C42 171.8(14) . . . . ?
O25 P3 C41 C42 48.7(17) . . . . ?
C46 C41 C42 C43 -4(3) . . . . ?
P3 C41 C42 C43 176.6(18) . . . . ?
C41 C42 C43 C44 0(4) . . . . ?
C42 C43 C44 C45 4(4) . . . . ?
C43 C44 C45 C46 -4(4) . . . . ?
C42 C41 C46 C45 4(3) . . . . ?
P3 C41 C46 C45 -176.7(18) . . . . ?
C44 C45 C46 C41 0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O4 0.851(10) 2.5(2) 2.98(3) 119(22) 2_655
O1W H1WB O18 0.851(10) 2.251(10) 3.01(3) 149(5) .
O2W H2WA O2W 0.850(10) 2.150(10) 2.83(8) 137(11) 2_565
O2W H2WB O10 0.850(10) 2.53(15) 3.30(5) 152(28) .

_refine_diff_density_max         1.862
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.265



####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2093670'
_audit_update_record             
;
2021-07-01 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H32 Cu4 N8 O22 W6,6H2O'
_chemical_formula_sum            'C40 H44 Cu4 N8 O28 W6'
_chemical_formula_weight         2442.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.244(7)
_cell_length_b                   12.797(9)
_cell_length_c                   13.879(11)
_cell_angle_alpha                102.388(12)
_cell_angle_beta                 106.875(11)
_cell_angle_gamma                109.768(11)
_cell_volume                     1386.6(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3056
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.30

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.925
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    13.982
_shelx_estimated_absorpt_T_min   0.356
_shelx_estimated_absorpt_T_max   0.483
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6929
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.803
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4809
_reflns_number_gt                3809
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART (Bruker, 2005)'
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997a)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4809
_refine_ls_number_parameters     378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 1.08955(5) 0.63429(3) 0.48544(3) 0.01589(12) Uani 1 1 d . . . . .
W2 W 0.70865(5) 0.43883(4) 0.31554(3) 0.01862(12) Uani 1 1 d . . . . .
W3 W 1.04831(5) 0.69381(4) 0.71937(3) 0.02121(13) Uani 1 1 d . . . . .
Cu1 Cu 0.76968(16) 0.70424(11) 0.51271(10) 0.0226(3) Uani 1 1 d . . . . .
Cu2 Cu 0.93861(15) 0.52829(11) 0.17463(10) 0.0238(3) Uani 1 1 d . . . . .
O1 O 0.8331(8) 0.5939(6) 0.4308(5) 0.0164(14) Uani 1 1 d . . . . .
O2 O 0.7552(9) 0.5029(6) 0.2178(5) 0.0244(16) Uani 1 1 d . . . . .
O3 O 1.1069(9) 0.7493(6) 0.5978(5) 0.0241(16) Uani 1 1 d . . . . .
O4 O 1.0188(9) 0.6004(6) 0.7994(5) 0.0260(17) Uani 1 1 d . . . . .
O5 O 0.7114(8) 0.2954(6) 0.2496(5) 0.0263(17) Uani 1 1 d . . . . .
O6 O 1.1329(9) 0.7000(6) 0.3942(5) 0.0247(16) Uani 1 1 d . . . . .
O7 O 1.2833(8) 0.6221(6) 0.5508(5) 0.0198(15) Uani 1 1 d . . . . .
O8 O 0.9719(8) 0.4644(5) 0.3987(5) 0.0155(14) Uani 1 1 d . . . . .
O9 O 0.5009(8) 0.4131(6) 0.2857(5) 0.0269(17) Uani 1 1 d . . . . .
O10 O 1.1183(11) 0.8349(6) 0.8105(6) 0.039(2) Uani 1 1 d . . . . .
O11 O 0.8330(9) 0.6567(6) 0.6386(5) 0.0275(17) Uani 1 1 d . . . . .
N1 N 0.7242(11) 0.8330(8) 0.5919(7) 0.025(2) Uani 1 1 d . . . . .
N2 N 0.7978(10) 0.8099(8) 0.4228(7) 0.024(2) Uani 1 1 d . . . . .
N3 N 0.8687(11) 0.6179(8) 0.0837(7) 0.026(2) Uani 1 1 d . . . . .
N4 N 1.1454(11) 0.5969(8) 0.1500(7) 0.028(2) Uani 1 1 d . . . . .
C1 C 0.7231(14) 0.9180(10) 0.5493(9) 0.029(3) Uani 1 1 d . . . . .
C2 C 0.6894(15) 1.0105(11) 0.5932(10) 0.042(3) Uani 1 1 d . . . . .
H2A H 0.6929 1.0699 0.5641 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6507(18) 1.0107(12) 0.6817(11) 0.051(4) Uani 1 1 d . . . . .
H3A H 0.6258 1.0708 0.7127 0.062 Uiso 1 1 calc R U . . .
C4 C 0.648(2) 0.9210(13) 0.7264(12) 0.059(4) Uani 1 1 d . . . . .
H4A H 0.6240 0.9216 0.7870 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6831(16) 0.8313(11) 0.6756(10) 0.043(3) Uani 1 1 d . . . . .
H5A H 0.6775 0.7691 0.7012 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7681(12) 0.9071(9) 0.4536(8) 0.023(2) Uani 1 1 d . . . . .
C7 C 0.7843(15) 0.9890(10) 0.4024(9) 0.035(3) Uani 1 1 d . . . . .
H7A H 0.7632 1.0542 0.4248 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8326(15) 0.9721(10) 0.3167(9) 0.038(3) Uani 1 1 d . . . . .
H8A H 0.8433 1.0254 0.2801 0.045 Uiso 1 1 calc R U . . .
C9 C 0.8649(15) 0.8745(10) 0.2863(9) 0.037(3) Uani 1 1 d . . . . .
H9A H 0.9002 0.8629 0.2302 0.044 Uiso 1 1 calc R U . . .
C10 C 0.8440(12) 0.7938(10) 0.3405(8) 0.027(3) Uani 1 1 d . . . . .
H10A H 0.8628 0.7274 0.3186 0.032 Uiso 1 1 calc R U . . .
C11 C 0.9848(14) 0.6776(9) 0.0503(8) 0.028(3) Uani 1 1 d . . . . .
C12 C 0.9500(15) 0.7325(10) -0.0207(8) 0.031(3) Uani 1 1 d . . . . .
H12A H 1.0322 0.7733 -0.0420 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7910(17) 0.7274(10) -0.0614(8) 0.040(3) Uani 1 1 d . . . . .
H13A H 0.7645 0.7644 -0.1102 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6724(15) 0.6654(11) -0.0273(9) 0.039(3) Uani 1 1 d . . . . .
H14A H 0.5642 0.6594 -0.0539 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7162(14) 0.6133(11) 0.0458(9) 0.036(3) Uani 1 1 d . . . . .
H15A H 0.6370 0.5735 0.0696 0.043 Uiso 1 1 calc R U . . .
C16 C 1.1482(13) 0.6705(9) 0.0928(8) 0.031(3) Uani 1 1 d . . . . .
C17 C 1.2896(17) 0.7300(10) 0.0770(10) 0.045(3) Uani 1 1 d . . . . .
H17A H 1.2890 0.7791 0.0364 0.054 Uiso 1 1 calc R U . . .
C18 C 1.4322(16) 0.7154(13) 0.1228(12) 0.057(4) Uani 1 1 d . . . . .
H18A H 1.5294 0.7560 0.1142 0.068 Uiso 1 1 calc R U . . .
C19 C 1.4304(14) 0.6401(13) 0.1816(10) 0.048(4) Uani 1 1 d . . . . .
H19A H 1.5258 0.6295 0.2123 0.057 Uiso 1 1 calc R U . . .
C20 C 1.2849(13) 0.5812(11) 0.1940(9) 0.035(3) Uani 1 1 d . . . . .
H20A H 1.2825 0.5302 0.2329 0.042 Uiso 1 1 calc R U . . .
O1W O 0.4866(9) 0.5932(7) 0.4385(6) 0.0362(19) Uani 1 1 d . . . . .
O2W O 0.4808(17) 0.1063(11) 0.0446(10) 0.099(4) Uiso 1 1 d . . . . .
O3W O 1.1288(17) 1.0157(11) 0.9598(11) 0.102(4) 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 O6 1.730(6) . ?
W1 O3 1.826(7) . ?
W1 O7 1.833(7) . ?
W1 O8 1.969(6) . ?
W1 O1 2.102(6) . ?
W1 O8 2.328(6) 2_766 ?
W2 O9 1.738(7) . ?
W2 O2 1.810(6) . ?
W2 O5 1.879(7) . ?
W2 O1 1.961(6) . ?
W2 O7 2.153(6) 2_766 ?
W2 O8 2.243(6) . ?
W3 O10 1.742(7) . ?
W3 O4 1.807(7) . ?
W3 O11 1.812(7) . ?
W3 O5 2.086(7) 2_766 ?
W3 O3 2.104(6) . ?
W3 O8 2.227(6) 2_766 ?
Cu1 O11 1.966(7) . ?
Cu1 O1 1.972(6) . ?
Cu1 N1 2.015(9) . ?
Cu1 N2 2.031(8) . ?
Cu1 O1W 2.285(8) . ?
Cu2 O4 1.899(7) 2_766 ?
Cu2 O2 1.907(7) . ?
Cu2 N4 1.978(9) . ?
Cu2 N3 1.993(9) . ?
O4 Cu2 1.899(7) 2_766 ?
O5 W3 2.086(7) 2_766 ?
O7 W2 2.153(6) 2_766 ?
O8 W3 2.227(6) 2_766 ?
O8 W1 2.328(6) 2_766 ?
N1 C5 1.325(13) . ?
N1 C1 1.346(13) . ?
N2 C10 1.332(12) . ?
N2 C6 1.370(13) . ?
N3 C15 1.329(13) . ?
N3 C11 1.355(13) . ?
N4 C16 1.355(13) . ?
N4 C20 1.358(14) . ?
C1 C2 1.386(16) . ?
C1 C6 1.496(14) . ?
C2 C3 1.375(17) . ?
C2 H2A 0.9300 . ?
C3 C4 1.412(18) . ?
C3 H3A 0.9300 . ?
C4 C5 1.399(17) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.379(15) . ?
C7 C8 1.387(16) . ?
C7 H7A 0.9300 . ?
C8 C9 1.387(16) . ?
C8 H8A 0.9300 . ?
C9 C10 1.398(14) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.355(15) . ?
C11 C16 1.495(16) . ?
C12 C13 1.386(16) . ?
C12 H12A 0.9300 . ?
C13 C14 1.388(16) . ?
C13 H13A 0.9300 . ?
C14 C15 1.369(15) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.379(15) . ?
C17 C18 1.381(19) . ?
C17 H17A 0.9300 . ?
C18 C19 1.390(19) . ?
C18 H18A 0.9300 . ?
C19 C20 1.382(15) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 W1 O3 107.0(3) . . ?
O6 W1 O7 102.8(3) . . ?
O3 W1 O7 98.5(3) . . ?
O6 W1 O8 103.0(3) . . ?
O3 W1 O8 144.8(3) . . ?
O7 W1 O8 92.3(3) . . ?
O6 W1 O1 97.4(3) . . ?
O3 W1 O1 83.9(3) . . ?
O7 W1 O1 157.9(3) . . ?
O8 W1 O1 74.2(3) . . ?
O6 W1 O8 176.7(3) . 2_766 ?
O3 W1 O8 76.3(3) . 2_766 ?
O7 W1 O8 76.6(2) . 2_766 ?
O8 W1 O8 73.8(3) . 2_766 ?
O1 W1 O8 82.7(2) . 2_766 ?
O9 W2 O2 102.5(3) . . ?
O9 W2 O5 107.7(3) . . ?
O2 W2 O5 94.0(3) . . ?
O9 W2 O1 103.4(3) . . ?
O2 W2 O1 91.7(3) . . ?
O5 W2 O1 146.3(3) . . ?
O9 W2 O7 90.7(3) . 2_766 ?
O2 W2 O7 166.4(3) . 2_766 ?
O5 W2 O7 84.7(3) . 2_766 ?
O1 W2 O7 82.1(3) . 2_766 ?
O9 W2 O8 163.1(3) . . ?
O2 W2 O8 93.8(3) . . ?
O5 W2 O8 75.3(3) . . ?
O1 W2 O8 71.2(2) . . ?
O7 W2 O8 72.8(2) 2_766 . ?
O10 W3 O4 103.2(3) . . ?
O10 W3 O11 103.5(4) . . ?
O4 W3 O11 100.7(3) . . ?
O10 W3 O5 94.0(3) . 2_766 ?
O4 W3 O5 89.8(3) . 2_766 ?
O11 W3 O5 156.8(3) . 2_766 ?
O10 W3 O3 96.4(3) . . ?
O4 W3 O3 156.9(3) . . ?
O11 W3 O3 86.4(3) . . ?
O5 W3 O3 76.6(3) 2_766 . ?
O10 W3 O8 164.1(3) . 2_766 ?
O4 W3 O8 84.6(3) . 2_766 ?
O11 W3 O8 88.4(3) . 2_766 ?
O5 W3 O8 71.9(2) 2_766 2_766 ?
O3 W3 O8 73.6(2) . 2_766 ?
O11 Cu1 O1 91.6(3) . . ?
O11 Cu1 N1 92.7(3) . . ?
O1 Cu1 N1 172.7(3) . . ?
O11 Cu1 N2 156.1(3) . . ?
O1 Cu1 N2 93.3(3) . . ?
N1 Cu1 N2 80.4(3) . . ?
O11 Cu1 O1W 100.6(3) . . ?
O1 Cu1 O1W 98.6(3) . . ?
N1 Cu1 O1W 86.4(3) . . ?
N2 Cu1 O1W 101.8(3) . . ?
O4 Cu2 O2 97.5(3) 2_766 . ?
O4 Cu2 N4 93.3(3) 2_766 . ?
O2 Cu2 N4 165.5(3) . . ?
O4 Cu2 N3 155.0(3) 2_766 . ?
O2 Cu2 N3 92.9(3) . . ?
N4 Cu2 N3 81.1(4) . . ?
W2 O1 Cu1 134.6(3) . . ?
W2 O1 W1 108.7(3) . . ?
Cu1 O1 W1 116.3(3) . . ?
W2 O2 Cu2 130.3(4) . . ?
W1 O3 W3 115.9(3) . . ?
W3 O4 Cu2 140.7(4) . 2_766 ?
W2 O5 W3 113.6(3) . 2_766 ?
W1 O7 W2 114.6(3) . 2_766 ?
W1 O8 W3 150.7(3) . 2_766 ?
W1 O8 W2 103.1(3) . . ?
W3 O8 W2 95.9(2) 2_766 . ?
W1 O8 W1 106.2(3) . 2_766 ?
W3 O8 W1 94.1(2) 2_766 2_766 ?
W2 O8 W1 94.6(2) . 2_766 ?
W3 O11 Cu1 122.6(4) . . ?
C5 N1 C1 120.4(10) . . ?
C5 N1 Cu1 123.3(8) . . ?
C1 N1 Cu1 116.0(7) . . ?
C10 N2 C6 118.9(9) . . ?
C10 N2 Cu1 126.2(7) . . ?
C6 N2 Cu1 114.9(7) . . ?
C15 N3 C11 119.0(10) . . ?
C15 N3 Cu2 125.5(7) . . ?
C11 N3 Cu2 115.1(7) . . ?
C16 N4 C20 119.8(10) . . ?
C16 N4 Cu2 116.4(7) . . ?
C20 N4 Cu2 123.6(8) . . ?
N1 C1 C2 122.6(10) . . ?
N1 C1 C6 114.5(9) . . ?
C2 C1 C6 122.8(10) . . ?
C3 C2 C1 117.1(12) . . ?
C3 C2 H2A 121.5 . . ?
C1 C2 H2A 121.5 . . ?
C2 C3 C4 121.1(12) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 117.3(12) . . ?
C5 C4 H4A 121.4 . . ?
C3 C4 H4A 121.4 . . ?
N1 C5 C4 121.3(12) . . ?
N1 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
N2 C6 C7 122.4(10) . . ?
N2 C6 C1 114.0(9) . . ?
C7 C6 C1 123.6(10) . . ?
C6 C7 C8 118.6(11) . . ?
C6 C7 H7A 120.7 . . ?
C8 C7 H7A 120.7 . . ?
C7 C8 C9 119.1(11) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C8 C9 C10 119.5(11) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
N2 C10 C9 121.5(11) . . ?
N2 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C12 C11 N3 122.0(11) . . ?
C12 C11 C16 123.6(10) . . ?
N3 C11 C16 114.3(9) . . ?
C11 C12 C13 119.4(11) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C12 C13 C14 118.3(11) . . ?
C12 C13 H13A 120.9 . . ?
C14 C13 H13A 120.9 . . ?
C15 C14 C13 119.4(11) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
N3 C15 C14 121.9(11) . . ?
N3 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
N4 C16 C17 121.6(11) . . ?
N4 C16 C11 112.8(9) . . ?
C17 C16 C11 125.6(11) . . ?
C16 C17 C18 118.7(13) . . ?
C16 C17 H17A 120.6 . . ?
C18 C17 H17A 120.6 . . ?
C17 C18 C19 120.0(12) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C20 C19 C18 119.1(12) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
N4 C20 C19 120.7(11) . . ?
N4 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 W2 O2 Cu2 -165.9(5) . . . . ?
O5 W2 O2 Cu2 -56.8(5) . . . . ?
O1 W2 O2 Cu2 90.0(5) . . . . ?
O7 W2 O2 Cu2 27.5(15) 2_766 . . . ?
O8 W2 O2 Cu2 18.7(5) . . . . ?
O6 W1 O3 W3 176.9(3) . . . . ?
O7 W1 O3 W3 -76.8(4) . . . . ?
O8 W1 O3 W3 29.7(7) . . . . ?
O1 W1 O3 W3 81.0(4) . . . . ?
O8 W1 O3 W3 -2.9(3) 2_766 . . . ?
O10 W3 O4 Cu2 -135.9(6) . . . 2_766 ?
O11 W3 O4 Cu2 117.3(6) . . . 2_766 ?
O5 W3 O4 Cu2 -41.8(6) 2_766 . . 2_766 ?
O3 W3 O4 Cu2 11.2(12) . . . 2_766 ?
O8 W3 O4 Cu2 30.0(6) 2_766 . . 2_766 ?
O9 W2 O5 W3 -177.9(3) . . . 2_766 ?
O2 W2 O5 W3 77.6(4) . . . 2_766 ?
O1 W2 O5 W3 -21.6(7) . . . 2_766 ?
O7 W2 O5 W3 -88.8(3) 2_766 . . 2_766 ?
O8 W2 O5 W3 -15.2(3) . . . 2_766 ?
O6 W1 O7 W2 173.5(3) . . . 2_766 ?
O3 W1 O7 W2 63.8(4) . . . 2_766 ?
O8 W1 O7 W2 -82.6(3) . . . 2_766 ?
O1 W1 O7 W2 -31.1(8) . . . 2_766 ?
O8 W1 O7 W2 -9.8(3) 2_766 . . 2_766 ?
O10 W3 O11 Cu1 85.5(5) . . . . ?
O4 W3 O11 Cu1 -168.0(4) . . . . ?
O5 W3 O11 Cu1 -52.7(10) 2_766 . . . ?
O3 W3 O11 Cu1 -10.2(4) . . . . ?
O8 W3 O11 Cu1 -83.9(4) 2_766 . . . ?
C5 N1 C1 C2 3.8(17) . . . . ?
Cu1 N1 C1 C2 178.3(9) . . . . ?
C5 N1 C1 C6 -178.6(10) . . . . ?
Cu1 N1 C1 C6 -4.1(12) . . . . ?
N1 C1 C2 C3 -2.1(18) . . . . ?
C6 C1 C2 C3 -179.6(11) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C1 N1 C5 C4 -4.1(19) . . . . ?
Cu1 N1 C5 C4 -178.2(11) . . . . ?
C3 C4 C5 N1 3(2) . . . . ?
C10 N2 C6 C7 0.0(15) . . . . ?
Cu1 N2 C6 C7 178.9(8) . . . . ?
C10 N2 C6 C1 -177.9(9) . . . . ?
Cu1 N2 C6 C1 1.0(11) . . . . ?
N1 C1 C6 N2 2.0(14) . . . . ?
C2 C1 C6 N2 179.6(10) . . . . ?
N1 C1 C6 C7 -175.9(10) . . . . ?
C2 C1 C6 C7 1.7(17) . . . . ?
N2 C6 C7 C8 -0.1(17) . . . . ?
C1 C6 C7 C8 177.6(11) . . . . ?
C6 C7 C8 C9 -0.8(17) . . . . ?
C7 C8 C9 C10 1.6(17) . . . . ?
C6 N2 C10 C9 0.9(15) . . . . ?
Cu1 N2 C10 C9 -177.8(8) . . . . ?
C8 C9 C10 N2 -1.7(17) . . . . ?
C15 N3 C11 C12 -0.1(16) . . . . ?
Cu2 N3 C11 C12 173.1(8) . . . . ?
C15 N3 C11 C16 -176.3(10) . . . . ?
Cu2 N3 C11 C16 -3.1(12) . . . . ?
N3 C11 C12 C13 -0.4(16) . . . . ?
C16 C11 C12 C13 175.5(10) . . . . ?
C11 C12 C13 C14 0.0(16) . . . . ?
C12 C13 C14 C15 0.9(17) . . . . ?
C11 N3 C15 C14 1.1(17) . . . . ?
Cu2 N3 C15 C14 -171.4(9) . . . . ?
C13 C14 C15 N3 -1.5(18) . . . . ?
C20 N4 C16 C17 0.5(16) . . . . ?
Cu2 N4 C16 C17 175.4(9) . . . . ?
C20 N4 C16 C11 -179.9(10) . . . . ?
Cu2 N4 C16 C11 -5.0(11) . . . . ?
C12 C11 C16 N4 -170.9(10) . . . . ?
N3 C11 C16 N4 5.3(13) . . . . ?
C12 C11 C16 C17 8.7(18) . . . . ?
N3 C11 C16 C17 -175.1(10) . . . . ?
N4 C16 C17 C18 -1.3(18) . . . . ?
C11 C16 C17 C18 179.2(11) . . . . ?
C16 C17 C18 C19 1.2(19) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C16 N4 C20 C19 0.4(17) . . . . ?
Cu2 N4 C20 C19 -174.1(9) . . . . ?
C18 C19 C20 N4 -0.5(19) . . . . ?

_refine_diff_density_max         2.338
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.248



