#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:30:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179532 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/01/4500182.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4500182
loop_
_publ_author_name
'Fu, Hai'
'Li, Yangguang'
'Lu, Ying'
'Chen, Weilin'
'Wu, Qiong'
'Meng, Jingxin'
'Wang, Xiaolan'
'Zhang, Zhiming'
'Wang, Enbo'
_publ_section_title
;
 Polyoxometalate-Based Metal−Organic Frameworks Assembled under the
 Ionothermal Conditions
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              458
_journal_paper_doi               10.1021/cg101224r
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C76 H108 Cu5 N32 O130 P4 W36'
_chemical_formula_weight         10610.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.540(4)
_cell_length_b                   13.302(3)
_cell_length_c                   43.600(12)
_cell_measurement_temperature    150(2)
_cell_volume                     9847(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1907
_diffrn_reflns_av_sigmaI/netI    0.1531
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            46526
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.588
_exptl_absorpt_correction_T_max  0.0986
_exptl_absorpt_correction_T_min  0.0785
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9394
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' '
_refine_diff_density_max         3.660
_refine_diff_density_min         -3.378
_refine_diff_density_rms         0.545
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         11980
_refine_ls_number_restraints     292
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+1504.9878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                7825
_reflns_number_total             11980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101224r_si_004.cif
_cod_data_source_block           1
_cod_original_cell_volume        9847(4)
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               4500182
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
W1 W -1.22829(12) -1.09843(13) -0.78629(4) 0.0131(4) Uani 1 1 d .
W2 W -1.51161(12) -1.36026(13) -0.87126(4) 0.0139(5) Uani 1 1 d .
W3 W -1.33055(12) -1.48140(13) -0.86994(5) 0.0152(5) Uani 1 1 d .
W4 W -1.45877(12) -1.07305(13) -0.93358(4) 0.0132(4) Uani 1 1 d .
W5 W -0.95702(12) -1.17945(14) -0.86118(4) 0.0160(5) Uani 1 1 d .
W6 W -1.06982(12) -1.03432(14) -0.92678(4) 0.0153(5) Uani 1 1 d .
W7 W -1.34071(12) -0.95672(13) -0.85169(4) 0.0145(5) Uani 1 1 d .
W8 W -1.51687(12) -1.10785(13) -0.86235(4) 0.0133(4) Uani 1 1 d .
W9 W -1.05720(12) -1.06869(13) -0.81100(4) 0.0141(4) Uani 1 1 d .
W10 W -1.28109(12) -1.29506(14) -0.96632(4) 0.0157(5) Uani 1 1 d .
W11 W -1.05431(12) -1.34283(13) -0.82072(4) 0.0142(5) Uani 1 1 d .
W12 W -1.17043(12) -0.92731(13) -0.87638(4) 0.0154(5) Uani 1 1 d .
W13 W -1.28701(12) -1.04418(13) -0.95788(4) 0.0140(4) Uani 1 1 d .
W14 W -1.15933(12) -1.45177(13) -0.89462(4) 0.0148(5) Uani 1 1 d .
W15 W -1.45112(12) -1.32298(13) -0.94124(4) 0.0138(4) Uani 1 1 d .
W16 W -1.40371(12) -1.25088(13) -0.79655(4) 0.0128(4) Uani 1 1 d .
W17 W -1.22429(12) -1.37312(13) -0.79620(4) 0.0146(5) Uani 1 1 d .
W18 W -1.06421(12) -1.28711(14) -0.93609(4) 0.0169(5) Uani 1 1 d .
Cu1 Cu -1.4278(4) -1.3976(4) -0.72305(13) 0.0212(14) Uani 1 1 d .
Cu2 Cu -2.0061(4) -1.1219(6) -1.00173(16) 0.0443(19) Uani 1 1 d .
Cu3 Cu -1.0028(13) -1.4980(18) -0.9931(4) 0.034(4) Uani 0.50 1 d PU
P1 P -1.1626(9) -1.1906(11) -0.8881(3) 0.032(4) Uani 1 1 d .
P2 P -1.3431(9) -1.2186(9) -0.8617(3) 0.023(3) Uani 1 1 d U
C9 C -1.709(4) -1.312(4) -0.8410(13) 0.043(11) Uiso 1 1 d .
H9A H -1.6549 -1.2847 -0.8349 0.052 Uiso 1 1 calc R
H9B H -1.7331 -1.2748 -0.8280 0.052 Uiso 1 1 calc R
C10 C -1.757(4) -1.294(4) -0.8784(12) 0.035(13) Uiso 1 1 d .
H10A H -1.7370 -1.3386 -0.8915 0.042 Uiso 1 1 calc R
H10B H -1.8127 -1.3128 -0.8840 0.042 Uiso 1 1 calc R
C11 C -1.753(4) -1.190(4) -0.8877(13) 0.042(9) Uiso 1 1 d .
H11A H -1.6972 -1.1722 -0.8816 0.051 Uiso 1 1 calc R
H11B H -1.7732 -1.1468 -0.8744 0.051 Uiso 1 1 calc R
C13 C -1.357(4) -1.290(4) -0.5873(14) 0.049(8) Uiso 1 1 d .
H13A H -1.3442 -1.2997 -0.6070 0.058 Uiso 1 1 calc R
H13B H -1.3326 -1.2272 -0.5760 0.058 Uiso 1 1 calc R
C19 C -1.450(4) -1.282(4) -0.5994(13) 0.042(9) Uiso 1 1 d .
H19A H -1.4736 -1.3475 -0.6091 0.051 Uiso 1 1 calc R
H19B H -1.4620 -1.2698 -0.5796 0.051 Uiso 1 1 calc R
C23 C -1.489(3) -1.200(4) -0.6251(12) 0.036(14) Uiso 1 1 d .
H23A H -1.4714 -1.1331 -0.6149 0.043 Uiso 1 1 calc R
H23B H -1.5467 -1.2040 -0.6329 0.043 Uiso 1 1 calc R
C24 C -1.109(4) -1.362(4) -0.6801(13) 0.043(11) Uiso 1 1 d .
H24A H -1.0701 -1.4009 -0.6619 0.065 Uiso 1 1 calc R
H24B H -1.0978 -1.2901 -0.6760 0.065 Uiso 1 1 calc R
H24C H -1.1070 -1.3809 -0.7014 0.065 Uiso 1 1 calc R
C25 C -1.166(4) -1.789(4) -0.7924(14) 0.049(8) Uiso 1 1 d .
H25A H -1.1533 -1.8606 -0.7945 0.058 Uiso 1 1 calc R
H25B H -1.2133 -1.7720 -0.8124 0.058 Uiso 1 1 calc R
C26 C -1.215(4) -1.688(4) -0.7523(13) 0.042(9) Uiso 1 1 d .
H26A H -1.1834 -1.6289 -0.7529 0.051 Uiso 1 1 calc R
H26B H -1.2141 -1.6952 -0.7296 0.051 Uiso 1 1 calc R
C28 C -1.185(4) -1.779(4) -0.7621(13) 0.042(3) Uiso 1 1 d .
H28A H -1.2243 -1.8328 -0.7643 0.051 Uiso 1 1 calc R
H28B H -1.1368 -1.7982 -0.7425 0.051 Uiso 1 1 calc R
C33 C -1.298(4) -1.680(4) -0.7782(14) 0.049(8) Uiso 1 1 d .
H33A H -1.3171 -1.7476 -0.7874 0.058 Uiso 1 1 calc R
H33B H -1.2986 -1.6369 -0.7968 0.058 Uiso 1 1 calc R
C37 C -1.306(4) -1.676(4) -0.9455(14) 0.049(8) Uiso 1 1 d .
H37A H -1.2765 -1.7367 -0.9457 0.073 Uiso 1 1 calc R
H37B H -1.2838 -1.6454 -0.9232 0.073 Uiso 1 1 calc R
H37C H -1.3033 -1.6280 -0.9621 0.073 Uiso 1 1 calc R
C5 C -1.703(3) -1.420(3) -0.8321(10) 0.020(11) Uiso 1 1 d .
H5A H -1.6837 -1.4588 -0.8466 0.024 Uiso 1 1 calc R
H5B H -1.7562 -1.4461 -0.8357 0.024 Uiso 1 1 calc R
C8 C -1.323(3) -1.380(4) -0.5628(13) 0.038(14) Uiso 1 1 d .
H8A H -1.3304 -1.3678 -0.5417 0.046 Uiso 1 1 calc R
H8B H -1.3505 -1.4430 -0.5729 0.046 Uiso 1 1 calc R
O40 O -1.4842(17) -1.1524(18) -0.8165(6) 0.010(2) Uiso 1 1 d .
O41 O -1.4761(18) -1.3488(19) -0.8221(6) 0.011(7) Uiso 1 1 d .
O42 O -1.3775(19) -1.069(2) -0.9506(7) 0.020(7) Uiso 1 1 d .
O43 O -1.0893(18) -0.9401(19) -0.8332(6) 0.012(7) Uiso 1 1 d .
O44 O -1.0599(19) -1.211(2) -0.8057(7) 0.020(7) Uiso 1 1 d .
O45 O -1.1693(17) -0.8011(18) -0.8802(6) 0.010(2) Uiso 1 1 d .
O46 O -1.0405(18) -0.944(2) -0.9470(7) 0.016(7) Uiso 1 1 d .
O47 O -1.0972(18) -0.9582(19) -0.8956(6) 0.012(7) Uiso 1 1 d .
O48 O -1.1416(19) -1.065(2) -0.7986(7) 0.019(7) Uiso 1 1 d .
O49 O -1.0533(18) -1.1499(19) -0.9488(7) 0.015(7) Uiso 1 1 d .
O50 O -1.5677(17) -1.2341(18) -0.8744(6) 0.010(2) Uiso 1 1 d .
O51 O -0.8562(18) -1.1757(19) -0.8391(6) 0.012(2) Uiso 1 1 d .
O52 O -1.0307(17) -1.3509(17) -0.9620(6) 0.006(6) Uiso 1 1 d .
O53 O -1.093(2) -1.174(2) -0.8996(8) 0.040(3) Uiso 1 1 d .
O54 O -1.420(2) -1.229(2) -0.8533(8) 0.040(3) Uiso 1 1 d .
O55 O -1.180(2) -1.428(2) -0.7589(8) 0.040(3) Uiso 1 1 d .
O56 O -1.3684(19) -0.835(2) -0.8509(7) 0.019(7) Uiso 1 1 d .
O57 O -1.5109(18) -1.4001(19) -0.9719(6) 0.012(2) Uiso 1 1 d .
O58 O -0.9886(18) -1.2893(19) -0.8413(6) 0.013(7) Uiso 1 1 d .
O59 O -1.2967(17) -1.1291(18) -0.8453(6) 0.009(6) Uiso 1 1 d .
O60 O -1.0895(19) -1.384(2) -0.9111(7) 0.018(7) Uiso 1 1 d .
O61 O -1.5878(18) -1.4464(19) -0.8801(6) 0.013(7) Uiso 1 1 d .
O62 O -0.979(2) -1.397(2) -0.7863(7) 0.025(8) Uiso 1 1 d .
O1 O -0.9692(19) -1.066(2) -0.8910(7) 0.021(7) Uiso 1 1 d .
O2 O -1.3204(19) -0.956(2) -0.9884(7) 0.020(7) Uiso 1 1 d .
O3 O -1.183(2) -1.070(2) -0.7452(7) 0.024(8) Uiso 1 1 d .
O4 O -1.1516(18) -1.5681(19) -0.9073(6) 0.012(2) Uiso 1 1 d .
O5 O -1.281(2) -0.977(2) -0.8049(8) 0.040(3) Uiso 1 1 d .
O6 O -0.9919(18) -1.0955(19) -0.8352(6) 0.012(2) Uiso 1 1 d .
O7 O -1.2330(18) -1.4800(19) -0.8759(6) 0.012(2) Uiso 1 1 d .
O8 O -1.1613(18) -1.1045(19) -0.8649(6) 0.012(2) Uiso 1 1 d .
O9 O -1.2424(18) -1.3980(19) -0.9342(6) 0.012(7) Uiso 1 1 d .
O10 O -1.3783(17) -1.4218(18) -0.9119(6) 0.010(2) Uiso 1 1 d .
O11 O -1.2346(18) -1.1850(19) -0.9199(6) 0.012(2) Uiso 1 1 d .
O12 O -1.2512(18) -0.9639(19) -0.9183(6) 0.012(2) Uiso 1 1 d .
O13 O -1.1385(18) -1.3786(19) -0.8098(6) 0.012(7) Uiso 1 1 d .
O14 O -1.5001(17) -1.1952(18) -0.9570(6) 0.009(6) Uiso 1 1 d .
O15 O -1.3038(17) -1.1614(18) -0.9843(6) 0.009(6) Uiso 1 1 d .
O16 O -1.1738(19) -1.277(2) -0.9612(7) 0.017(7) Uiso 1 1 d .
O17 O -1.1796(17) -1.0440(18) -0.9531(6) 0.010(2) Uiso 1 1 d .
O18 O -0.9872(17) -1.0356(18) -0.7740(6) 0.009(6) Uiso 1 1 d .
O19 O -1.3243(17) -1.1528(18) -0.7856(6) 0.010(2) Uiso 1 1 d .
O20 O -1.3241(18) -1.3434(19) -0.7928(6) 0.012(2) Uiso 1 1 d .
O21 O -1.3779(18) -1.297(2) -0.9594(7) 0.016(7) Uiso 1 1 d .
O22 O -1.1566(18) -1.2900(19) -0.8731(6) 0.012(7) Uiso 1 1 d .
O23 O -1.0777(18) -1.454(2) -0.8502(6) 0.015(7) Uiso 1 1 d .
O24 O -1.3926(17) -0.9927(18) -0.8968(6) 0.010(2) Uiso 1 1 d .
O25 O -1.2952(17) -1.3088(18) -0.8509(6) 0.010(2) Uiso 1 1 d .
O26 O -1.243(2) -0.936(2) -0.8571(8) 0.040(3) Uiso 1 1 d .
O27 O -1.3174(17) -1.3635(18) -1.0029(6) 0.009(6) Uiso 1 1 d .
O28 O -1.4144(17) -1.2736(18) -0.7610(6) 0.008(6) Uiso 1 1 d .
O29 O -0.9658(17) -1.2656(18) -0.8975(6) 0.009(6) Uiso 1 1 d .
O30 O -1.5923(17) -1.0345(18) -0.8652(6) 0.010(6) Uiso 1 1 d .
O31 O -1.3779(17) -1.2077(19) -0.8986(6) 0.012(7) Uiso 1 1 d .
O32 O -1.5159(17) -1.0979(18) -0.9052(6) 0.010(2) Uiso 1 1 d .
O33 O -1.2694(18) -1.4913(19) -0.8226(6) 0.012(7) Uiso 1 1 d .
O34 O -1.2021(19) -1.239(2) -0.7848(7) 0.019(7) Uiso 1 1 d .
O35 O -1.3504(17) -1.6014(18) -0.8790(6) 0.010(2) Uiso 1 1 d .
O36 O -1.4249(19) -1.443(2) -0.8625(7) 0.021(7) Uiso 1 1 d .
O37 O -1.5044(18) -1.3323(19) -0.9122(7) 0.015(7) Uiso 1 1 d .
O38 O -1.524(2) -0.987(2) -0.9590(7) 0.028(8) Uiso 1 1 d .
O39 O -1.4298(19) -1.015(2) -0.8475(7) 0.017(7) Uiso 1 1 d .
N13 N -1.0994(19) -1.727(2) -0.7928(8) 0.028(4) Uani 1 1 d GU
C29 C -1.097(2) -1.641(2) -0.8043(8) 0.048(7) Uani 1 1 d GU
H29A H -1.1417 -1.6006 -0.8172 0.057 Uiso 1 1 calc R
N16 N -1.026(2) -1.617(2) -0.7958(8) 0.048(7) Uani 1 1 d GU
C34 C -0.984(2) -1.688(3) -0.7790(9) 0.045(7) Uani 1 1 d GU
H34A H -0.9281 -1.6904 -0.7694 0.055 Uiso 1 1 calc R
C31 C -1.029(2) -1.757(2) -0.7771(8) 0.038(7) Uani 1 1 d GU
H31A H -1.0136 -1.8191 -0.7659 0.045 Uiso 1 1 calc R
C32 C -1.418(2) -1.617(2) -0.7326(8) 0.026(12) Uani 1 1 d GU
H32A H -1.4462 -1.6311 -0.7191 0.032 Uiso 1 1 calc R
C27 C -1.387(2) -1.684(2) -0.7461(8) 0.027(9) Uani 1 1 d GU
H27A H -1.3893 -1.7550 -0.7441 0.033 Uiso 1 1 calc R
N14 N -1.353(2) -1.635(2) -0.7630(7) 0.022(9) Uani 1 1 d GU
C30 C -1.362(2) -1.538(2) -0.7599(8) 0.043(15) Uani 1 1 d GU
H30A H -1.3437 -1.4853 -0.7695 0.051 Uiso 1 1 calc R
N15 N -1.403(2) -1.527(2) -0.7411(8) 0.037(11) Uani 1 1 d GU
C36 C -1.5004(18) -1.771(2) -0.9700(7) 0.014(10) Uani 1 1 d GU
H36A H -1.5413 -1.8195 -0.9772 0.017 Uiso 1 1 calc R
C38 C -1.4249(19) -1.788(2) -0.9627(8) 0.039(14) Uani 1 1 d GU
H38A H -1.4022 -1.8515 -0.9637 0.047 Uiso 1 1 calc R
N1 N -1.3866(18) -1.702(2) -0.9537(8) 0.035(11) Uani 1 1 d GU
C35 C -1.4384(19) -1.631(2) -0.9555(7) 0.017(11) Uani 1 1 d GU
H35A H -1.4271 -1.5618 -0.9504 0.020 Uiso 1 1 calc R
N7 N -1.5087(17) -1.674(2) -0.9656(7) 0.029(10) Uani 1 1 d GU
N2 N -1.312(2) -1.388(2) -0.6959(8) 0.028(4) Uani 1 1 d GU
C4 C -1.279(2) -1.451(3) -0.6708(9) 0.08(2) Uani 1 1 d GU
H4A H -1.3064 -1.4912 -0.6609 0.091 Uiso 1 1 calc R
C21 C -1.203(2) -1.448(3) -0.6619(9) 0.046(14) Uani 1 1 d GU
H21A H -1.1646 -1.4855 -0.6443 0.055 Uiso 1 1 calc R
N11 N -1.188(2) -1.383(3) -0.6814(9) 0.051(13) Uani 1 1 d GU
C22 C -1.256(2) -1.346(3) -0.7025(8) 0.059(18) Uani 1 1 d GU
H22A H -1.2624 -1.2978 -0.7195 0.071 Uiso 1 1 calc R
N6 N -1.2410(18) -1.385(2) -0.5563(8) 0.033(11) Uani 1 1 d GU
C18 C -1.214(2) -1.414(3) -0.5802(8) 0.050(16) Uani 1 1 d GU
H18A H -1.2461 -1.4291 -0.6030 0.060 Uiso 1 1 calc R
C17 C -1.133(2) -1.417(3) -0.5655(9) 0.08(2) Uani 1 1 d GU
H17A H -1.0994 -1.4341 -0.5762 0.094 Uiso 1 1 calc R
N10 N -1.1099(18) -1.389(2) -0.5324(8) 0.028(4) Uani 1 1 d GU
C7 C -1.1765(17) -1.370(2) -0.5268(7) 0.013(10) Uani 1 1 d GU
H7A H -1.1777 -1.3496 -0.5061 0.016 Uiso 1 1 calc R
C1 C -1.475(2) -1.299(2) -0.6728(8) 0.037(14) Uani 1 1 d GU
H1A H -1.4982 -1.3586 -0.6691 0.045 Uiso 1 1 calc R
N3 N -1.448(2) -1.285(2) -0.6960(7) 0.026(10) Uani 1 1 d GU
C2 C -1.421(2) -1.194(2) -0.6932(8) 0.032 Uiso 1 1 d G
H2A H -1.3979 -1.1641 -0.7069 0.032 Uiso 1 1 calc R
C20 C -1.431(2) -1.151(2) -0.6683(8) 0.039(14) Uani 1 1 d GU
H20A H -1.4161 -1.0841 -0.6607 0.047 Uiso 1 1 calc R
N12 N -1.464(2) -1.216(2) -0.6557(7) 0.034(11) Uani 1 1 d GU
C3 C -1.6698(18) -1.459(2) -0.7707(7) 0.041(15) Uani 1 1 d GU
H3A H -1.7213 -1.4771 -0.7729 0.049 Uiso 1 1 calc R
N5 N -1.6483(17) -1.433(2) -0.7962(6) 0.015(8) Uani 1 1 d GU
C14 C -1.5693(16) -1.413(2) -0.7826(6) 0.014(10) Uani 1 1 d GU
H14A H -1.5387 -1.3929 -0.7946 0.017 Uiso 1 1 calc R
N4 N -1.5419(18) -1.427(2) -0.7487(7) 0.028(4) Uani 1 1 d GU
C6 C -1.604(2) -1.456(2) -0.7413(7) 0.037(14) Uani 1 1 d GU
H6A H -1.6019 -1.4704 -0.7197 0.044 Uiso 1 1 calc R
N9 N -1.9004(17) -1.141(2) -0.9732(7) 0.028(10) Uani 1 1 d GU
C15 C -1.8322(18) -1.126(2) -0.9778(7) 0.024(12) Uani 1 1 d GU
H15A H -1.8288 -1.1073 -0.9982 0.029 Uiso 1 1 calc R
C12 C -1.7697(17) -1.142(2) -0.9478(7) 0.027(9) Uani 1 1 d GU
H12A H -1.7155 -1.1374 -0.9438 0.033 Uiso 1 1 calc R
N8 N -1.7993(18) -1.168(2) -0.9246(7) 0.028(4) Uani 1 1 d GU
C16 C -1.8801(17) -1.167(2) -0.9402(7) 0.021(11) Uani 1 1 d GU
H16A H -1.9156 -1.1813 -0.9301 0.025 Uiso 1 1 calc R
O3W O -1.119(2) -1.537(2) -1.0160(8) 0.040(3) Uiso 1 1 d .
O4W O -0.989(2) -1.583(2) -0.9552(8) 0.040(3) Uiso 1 1 d .
O1W O -1.862(2) -1.450(2) -0.8187(8) 0.040(3) Uiso 1 1 d .
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 W1 O5 102.4(14) . .
O3 W1 O34 99.8(13) . .
O5 W1 O34 157.3(14) . .
O3 W1 O19 97.5(13) . .
O5 W1 O19 90.6(14) . .
O34 W1 O19 81.8(12) . .
O3 W1 O48 97.6(14) . .
O5 W1 O48 91.4(14) . .
O34 W1 O48 90.3(12) . .
O19 W1 O48 163.9(11) . .
O3 W1 O59 176.5(12) . .
O5 W1 O59 74.1(12) . .
O34 W1 O59 83.6(10) . .
O19 W1 O59 82.0(10) . .
O48 W1 O59 83.2(11) . .
O61 W2 O36 102.4(13) . .
O61 W2 O37 106.3(12) . .
O36 W2 O37 85.8(12) . .
O61 W2 O50 100.9(12) . .
O36 W2 O50 156.5(13) . .
O37 W2 O50 90.2(11) . .
O61 W2 O41 100.3(11) . .
O36 W2 O41 86.5(12) . .
O37 W2 O41 153.3(12) . .
O50 W2 O41 86.9(10) . .
O61 W2 O54 169.3(12) . .
O36 W2 O54 85.3(13) . .
O37 W2 O54 81.4(12) . .
O50 W2 O54 71.2(12) . .
O41 W2 O54 72.5(11) . .
O35 W3 O10 101.8(12) . .
O35 W3 O33 99.7(12) . .
O10 W3 O33 158.3(11) . .
O35 W3 O7 96.3(12) . .
O10 W3 O7 88.0(12) . .
O33 W3 O7 88.0(12) . .
O35 W3 O36 99.4(13) . .
O10 W3 O36 87.0(12) . .
O33 W3 O36 91.1(12) . .
O7 W3 O36 164.2(11) . .
O35 W3 O25 174.5(11) . .
O10 W3 O25 83.7(10) . .
O33 W3 O25 74.7(10) . .
O7 W3 O25 84.2(10) . .
O36 W3 O25 80.4(11) . .
O38 W4 O14 101.1(13) . .
O38 W4 O24 102.8(13) . .
O14 W4 O24 155.7(11) . .
O38 W4 O42 100.9(14) . .
O14 W4 O42 91.5(11) . .
O24 W4 O42 88.4(12) . .
O38 W4 O32 95.9(13) . .
O14 W4 O32 89.5(11) . .
O24 W4 O32 83.7(11) . .
O42 W4 O32 162.7(12) . .
O38 W4 O31 173.8(13) . .
O14 W4 O31 73.9(10) . .
O24 W4 O31 81.9(10) . .
O42 W4 O31 83.2(11) . .
O32 W4 O31 80.4(10) . .
O51 W5 O6 101.8(12) . .
O51 W5 O29 101.1(12) . .
O6 W5 O29 157.1(13) . .
O51 W5 O58 103.4(12) . .
O6 W5 O58 86.5(11) . .
O29 W5 O58 88.7(11) . .
O51 W5 O1 99.1(13) . .
O6 W5 O1 88.0(11) . .
O29 W5 O1 88.0(11) . .
O58 W5 O1 157.5(13) . .
O51 W5 O53 170.2(11) . .
O6 W5 O53 83.3(12) . .
O29 W5 O53 74.0(12) . .
O58 W5 O53 85.1(12) . .
O1 W5 O53 72.5(13) . .
O46 W6 O17 102.8(13) . .
O46 W6 O49 99.1(11) . .
O17 W6 O49 89.5(12) . .
O46 W6 O47 103.0(12) . .
O17 W6 O47 86.5(11) . .
O49 W6 O47 157.9(11) . .
O46 W6 O1 99.6(14) . .
O17 W6 O1 157.6(11) . .
O49 W6 O1 86.2(12) . .
O47 W6 O1 89.2(12) . .
O46 W6 O53 170.4(13) . .
O17 W6 O53 83.3(12) . .
O49 W6 O53 73.3(11) . .
O47 W6 O53 84.6(11) . .
O1 W6 O53 74.4(13) . .
O56 W7 O24 103.4(12) . .
O56 W7 O39 96.3(13) . .
O24 W7 O39 84.0(12) . .
O56 W7 O5 99.3(14) . .
O24 W7 O5 156.9(13) . .
O39 W7 O5 89.9(14) . .
O56 W7 O26 99.9(14) . .
O24 W7 O26 91.2(13) . .
O39 W7 O26 163.8(13) . .
O5 W7 O26 88.6(15) . .
O56 W7 O59 172.8(11) . .
O24 W7 O59 83.5(10) . .
O39 W7 O59 82.2(11) . .
O5 W7 O59 73.7(12) . .
O26 W7 O59 81.8(12) . .
O30 W8 O32 103.2(12) . .
O30 W8 O50 100.9(13) . .
O32 W8 O50 89.4(11) . .
O30 W8 O39 102.5(13) . .
O32 W8 O39 87.0(12) . .
O50 W8 O39 156.5(12) . .
O30 W8 O40 99.2(11) . .
O32 W8 O40 157.6(12) . .
O50 W8 O40 85.9(11) . .
O39 W8 O40 88.6(11) . .
O30 W8 O54 170.1(12) . .
O32 W8 O54 84.4(11) . .
O50 W8 O54 72.4(12) . .
O39 W8 O54 84.1(12) . .
O40 W8 O54 73.3(11) . .
O18 W9 O48 97.5(12) . .
O18 W9 O44 101.1(12) . .
O48 W9 O44 85.6(13) . .
O18 W9 O6 99.4(12) . .
O48 W9 O6 162.4(13) . .
O44 W9 O6 86.3(11) . .
O18 W9 O43 102.4(12) . .
O48 W9 O43 89.9(12) . .
O44 W9 O43 156.5(13) . .
O6 W9 O43 91.4(11) . .
O18 W9 O8 176.1(11) . .
O48 W9 O8 81.4(11) . .
O44 W9 O8 82.7(11) . .
O6 W9 O8 82.1(10) . .
O43 W9 O8 73.9(10) . .
O27 W10 O9 101.2(12) . .
O27 W10 O15 99.9(11) . .
O9 W10 O15 158.9(11) . .
O27 W10 O16 100.2(12) . .
O9 W10 O16 86.5(12) . .
O15 W10 O16 88.6(12) . .
O27 W10 O21 95.5(13) . .
O9 W10 O21 88.7(12) . .
O15 W10 O21 90.5(11) . .
O16 W10 O21 164.2(11) . .
O27 W10 O11 173.7(10) . .
O9 W10 O11 85.1(10) . .
O15 W10 O11 73.8(10) . .
O16 W10 O11 79.5(11) . .
O21 W10 O11 85.1(11) . .
O62 W11 O13 97.7(13) . .
O62 W11 O44 103.0(13) . .
O13 W11 O44 88.9(12) . .
O62 W11 O23 98.4(13) . .
O13 W11 O23 89.3(12) . .
O44 W11 O23 158.6(13) . .
O62 W11 O58 96.9(14) . .
O13 W11 O58 165.4(12) . .
O44 W11 O58 87.2(12) . .
O23 W11 O58 89.3(11) . .
O62 W11 O22 171.0(11) . .
O13 W11 O22 84.1(11) . .
O44 W11 O22 85.8(11) . .
O23 W11 O22 72.8(11) . .
O58 W11 O22 81.6(11) . .
O45 W12 O26 98.5(14) . .
O45 W12 O43 98.7(12) . .
O26 W12 O43 88.6(14) . .
O45 W12 O12 101.3(12) . .
O26 W12 O12 89.1(14) . .
O43 W12 O12 159.9(11) . .
O45 W12 O47 97.6(12) . .
O26 W12 O47 163.9(13) . .
O43 W12 O47 89.7(12) . .
O12 W12 O47 87.0(12) . .
O45 W12 O8 173.8(11) . .
O26 W12 O8 81.1(12) . .
O43 W12 O8 75.0(10) . .
O12 W12 O8 84.9(10) . .
O47 W12 O8 82.9(10) . .
O2 W13 O42 100.8(14) . .
O2 W13 O15 100.1(12) . .
O42 W13 O15 91.0(12) . .
O2 W13 O12 101.9(12) . .
O42 W13 O12 87.5(12) . .
O15 W13 O12 157.9(11) . .
O2 W13 O17 96.9(13) . .
O42 W13 O17 162.1(12) . .
O15 W13 O17 88.7(11) . .
O12 W13 O17 86.1(12) . .
O2 W13 O11 171.7(11) . .
O42 W13 O11 83.6(11) . .
O15 W13 O11 72.7(10) . .
O12 W13 O11 85.2(10) . .
O17 W13 O11 79.2(10) . .
O4 W14 O7 97.6(12) . .
O4 W14 O23 100.6(12) . .
O7 W14 O23 88.6(12) . .
O4 W14 O9 101.0(12) . .
O7 W14 O9 90.3(12) . .
O23 W14 O9 158.3(11) . .
O4 W14 O60 98.5(12) . .
O7 W14 O60 163.8(11) . .
O23 W14 O60 90.4(12) . .
O9 W14 O60 84.8(12) . .
O4 W14 O22 174.1(13) . .
O7 W14 O22 85.0(10) . .
O23 W14 O22 74.1(11) . .
O9 W14 O22 84.2(10) . .
O60 W14 O22 79.2(10) . .
O57 W15 O21 97.8(12) . .
O57 W15 O37 97.9(12) . .
O21 W15 O37 164.0(13) . .
O57 W15 O14 100.8(12) . .
O21 W15 O14 90.1(11) . .
O37 W15 O14 89.9(11) . .
O57 W15 O10 99.8(12) . .
O21 W15 O10 88.5(12) . .
O37 W15 O10 85.8(11) . .
O14 W15 O10 159.3(11) . .
O57 W15 O31 174.9(12) . .
O21 W15 O31 85.7(11) . .
O37 W15 O31 78.9(11) . .
O14 W15 O31 75.4(10) . .
O10 W15 O31 83.9(10) . .
O28 W16 O20 100.6(12) . .
O28 W16 O19 105.2(12) . .
O20 W16 O19 85.7(12) . .
O28 W16 O41 95.9(12) . .
O20 W16 O41 87.0(12) . .
O19 W16 O41 158.6(10) . .
O28 W16 O40 100.6(12) . .
O20 W16 O40 158.6(10) . .
O19 W16 O40 91.6(12) . .
O41 W16 O40 88.0(12) . .
O28 W16 O54 166.8(14) . .
O20 W16 O54 86.3(12) . .
O19 W16 O54 86.5(12) . .
O41 W16 O54 73.1(11) . .
O40 W16 O54 72.4(11) . .
O55 W17 O34 100.9(15) . .
O55 W17 O13 97.9(15) . .
O34 W17 O13 89.8(12) . .
O55 W17 O33 98.7(14) . .
O34 W17 O33 160.2(12) . .
O13 W17 O33 90.0(11) . .
O55 W17 O20 97.4(15) . .
O34 W17 O20 84.2(12) . .
O13 W17 O20 164.4(11) . .
O33 W17 O20 90.7(12) . .
O55 W17 O25 174.6(14) . .
O34 W17 O25 84.0(11) . .
O13 W17 O25 84.1(10) . .
O33 W17 O25 76.2(10) . .
O20 W17 O25 81.0(10) . .
O52 W18 O60 106.5(11) . .
O52 W18 O16 104.2(12) . .
O60 W18 O16 85.8(13) . .
O52 W18 O49 99.8(11) . .
O60 W18 O49 153.7(11) . .
O16 W18 O49 88.6(12) . .
O52 W18 O29 100.4(12) . .
O60 W18 O29 88.0(12) . .
O16 W18 O29 155.4(11) . .
O49 W18 O29 86.5(12) . .
O52 W18 O53 168.8(12) . .
O60 W18 O53 82.9(11) . .
O16 W18 O53 82.4(12) . .
O49 W18 O53 70.9(11) . .
O29 W18 O53 73.3(12) . .
N2 Cu1 N4 172.3(14) . .
N2 Cu1 N15 85.7(14) . .
N4 Cu1 N15 88.5(14) . .
N2 Cu1 N3 90.9(14) . .
N4 Cu1 N3 93.8(13) . .
N15 Cu1 N3 167.8(13) . .
N2 Cu1 O28 88.9(12) . .
N4 Cu1 O28 97.3(11) . .
N15 Cu1 O28 102.2(11) . .
N3 Cu1 O28 89.4(10) . .
N10 Cu2 N9 175(10) 4_435 .
Cu3 Cu3 O4W 137(5) 3_323 .
Cu3 Cu3 O3W 93(4) 3_323 .
O4W Cu3 O3W 91.0(17) . .
Cu3 Cu3 O3W 69(4) 3_323 3_323
O4W Cu3 O3W 101.6(17) . 3_323
O3W Cu3 O3W 162.6(7) . 3_323
O22 P1 O11 109.9(18) . .
O22 P1 O8 114.0(15) . .
O11 P1 O8 110.5(18) . .
O22 P1 O53 110.3(19) . .
O11 P1 O53 103.9(17) . .
O8 P1 O53 107.8(19) . .
O25 P2 O59 110.3(18) . .
O25 P2 O31 112.0(16) . .
O59 P2 O31 111.3(16) . .
O25 P2 O54 109.5(18) . .
O59 P2 O54 110.8(17) . .
O31 P2 O54 102.6(19) . .
C5 C9 C10 112(4) . .
C5 C9 H9A 109.2 . .
C10 C9 H9A 109.2 . .
C5 C9 H9B 109.2 . .
C10 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C11 C10 C9 111(4) . .
C11 C10 H10A 109.3 . .
C9 C10 H10A 109.3 . .
C11 C10 H10B 109.3 . .
C9 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
C10 C11 N8 114(4) . .
C10 C11 H11A 108.7 . .
N8 C11 H11A 108.7 . .
C10 C11 H11B 108.7 . .
N8 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
C8 C13 C19 112(4) . .
C8 C13 H13A 109.3 . .
C19 C13 H13A 109.3 . .
C8 C13 H13B 109.3 . .
C19 C13 H13B 109.3 . .
H13A C13 H13B 108.0 . .
C23 C19 C13 115(4) . .
C23 C19 H19A 108.5 . .
C13 C19 H19A 108.5 . .
C23 C19 H19B 108.5 . .
C13 C19 H19B 108.5 . .
H19A C19 H19B 107.5 . .
C19 C23 N12 108(4) . .
C19 C23 H23A 110.0 . .
N12 C23 H23A 110.0 . .
C19 C23 H23B 110.0 . .
N12 C23 H23B 110.0 . .
H23A C23 H23B 108.4 . .
N11 C24 H24A 109.5 . .
N11 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N11 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N13 C25 C28 117(5) . .
N13 C25 H25A 108.0 . .
C28 C25 H25A 108.0 . .
N13 C25 H25B 108.0 . .
C28 C25 H25B 108.0 . .
H25A C25 H25B 107.3 . .
C28 C26 C33 104(5) . .
C28 C26 H26A 111.0 . .
C33 C26 H26A 111.0 . .
C28 C26 H26B 111.0 . .
C33 C26 H26B 111.0 . .
H26A C26 H26B 109.0 . .
C26 C28 C25 125(5) . .
C26 C28 H28A 106.0 . .
C25 C28 H28A 106.0 . .
C26 C28 H28B 106.0 . .
C25 C28 H28B 106.0 . .
H28A C28 H28B 106.3 . .
C26 C33 N14 111(4) . .
C26 C33 H33A 109.4 . .
N14 C33 H33A 109.4 . .
C26 C33 H33B 109.4 . .
N14 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
N1 C37 H37A 109.5 . .
N1 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N1 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C9 C5 N5 109(4) . .
C9 C5 H5A 109.8 . .
N5 C5 H5A 109.8 . .
C9 C5 H5B 109.8 . .
N5 C5 H5B 109.8 . .
H5A C5 H5B 108.3 . .
N6 C8 C13 106(4) . .
N6 C8 H8A 110.5 . .
C13 C8 H8A 110.5 . .
N6 C8 H8B 110.5 . .
C13 C8 H8B 110.5 . .
H8A C8 H8B 108.7 . .
W16 O40 W8 122.8(13) . .
W16 O41 W2 122.8(13) . .
W13 O42 W4 165.6(17) . .
W12 O43 W9 122.7(14) . .
W11 O44 W9 150.6(15) . .
W12 O47 W6 149.6(16) . .
W9 O48 W1 165.3(16) . .
W6 O49 W18 124.0(13) . .
W8 O50 W2 123.5(15) . .
P1 O53 W6 128(2) . .
P1 O53 W5 122.5(18) . .
W6 O53 W5 91.6(13) . .
P1 O53 W18 123.0(19) . .
W6 O53 W18 91.7(11) . .
W5 O53 W18 89.7(12) . .
P2 O54 W8 126.4(18) . .
P2 O54 W2 125.3(18) . .
W8 O54 W2 92.8(14) . .
P2 O54 W16 120(2) . .
W8 O54 W16 91.5(12) . .
W2 O54 W16 91.6(12) . .
W5 O58 W11 150.0(16) . .
P2 O59 W1 127.7(14) . .
P2 O59 W7 127.3(17) . .
W1 O59 W7 88.4(8) . .
W18 O60 W14 154.1(18) . .
W6 O1 W5 121.5(16) . .
W1 O5 W7 123.8(17) . .
W5 O6 W9 151.8(15) . .
W14 O7 W3 160.2(16) . .
P1 O8 W12 128.3(14) . .
P1 O8 W9 126.1(17) . .
W12 O8 W9 88.3(9) . .
W10 O9 W14 149.7(16) . .
W3 O10 W15 149.7(14) . .
P1 O11 W10 130.4(16) . .
P1 O11 W13 129.5(16) . .
W10 O11 W13 89.2(9) . .
W12 O12 W13 150.0(16) . .
W11 O13 W17 162.9(15) . .
W4 O14 W15 122.1(14) . .
W13 O15 W10 124.0(13) . .
W18 O16 W10 151.5(15) . .
W6 O17 W13 151.8(14) . .
W16 O19 W1 152.6(14) . .
W16 O20 W17 149.5(15) . .
W15 O21 W10 161.8(16) . .
P1 O22 W14 132.0(15) . .
P1 O22 W11 125.2(17) . .
W14 O22 W11 89.7(9) . .
W11 O23 W14 123.3(15) . .
W7 O24 W4 155.9(15) . .
P2 O25 W17 130.0(15) . .
P2 O25 W3 128.4(17) . .
W17 O25 W3 88.1(8) . .
W12 O26 W7 161(2) . .
W16 O28 Cu1 147.4(13) . .
W5 O29 W18 123.0(14) . .
P2 O31 W15 130.6(15) . .
P2 O31 W4 129.9(15) . .
W15 O31 W4 88.3(9) . .
W8 O32 W4 150.0(17) . .
W3 O33 W17 120.9(13) . .
W17 O34 W1 154.1(19) . .
W2 O36 W3 150.8(16) . .
W2 O37 W15 154.3(18) . .
W7 O39 W8 151.0(15) . .
C29 N13 C31 108.00(8) . .
C29 N13 C25 132(4) . .
C31 N13 C25 120(4) . .
N16 C29 N13 108.0 . .
N16 C29 H29A 126.0 . .
N13 C29 H29A 126.0 . .
C29 N16 C34 108.00(6) . .
N16 C34 C31 108.01(7) . .
N16 C34 H34A 126.0 . .
C31 C34 H34A 126.0 . .
C34 C31 N13 108.0 . .
C34 C31 H31A 126.0 . .
N13 C31 H31A 126.0 . .
C27 C32 N15 108.0 . .
C27 C32 H32A 126.0 . .
N15 C32 H32A 126.0 . .
C32 C27 N14 108.0 . .
C32 C27 H27A 126.0 . .
N14 C27 H27A 126.0 . .
C30 N14 C27 108.0 . .
C30 N14 C33 124(3) . .
C27 N14 C33 127(3) . .
N14 C30 N15 108.0 . .
N14 C30 H30A 126.0 . .
N15 C30 H30A 126.0 . .
C32 N15 C30 108.0 . .
C32 N15 Cu1 123.7(18) . .
C30 N15 Cu1 127.9(18) . .
C38 C36 N7 108.00(7) . .
C38 C36 H36A 126.0 . .
N7 C36 H36A 126.0 . .
N1 C38 C36 108.0 . .
N1 C38 H38A 126.0 . .
C36 C38 H38A 126.0 . .
C38 N1 C35 108.01(7) . .
C38 N1 C37 132(3) . .
C35 N1 C37 120(3) . .
N1 C35 N7 107.99(6) . .
N1 C35 H35A 126.0 . .
N7 C35 H35A 126.0 . .
C36 N7 C35 108.0 . .
C4 N2 C22 108.01(6) . .
C4 N2 Cu1 119(2) . .
C22 N2 Cu1 131(2) . .
N2 C4 C21 108.00(6) . .
N2 C4 H4A 126.0 . .
C21 C4 H4A 126.0 . .
N11 C21 C4 108.0 . .
N11 C21 H21A 126.0 . .
C4 C21 H21A 126.0 . .
C21 N11 C22 108.02(6) . .
C21 N11 C24 124(4) . .
C22 N11 C24 128(4) . .
N11 C22 N2 108.0 . .
N11 C22 H22A 126.0 . .
N2 C22 H22A 126.0 . .
C7 N6 C18 108.0 . .
C7 N6 C8 129(3) . .
C18 N6 C8 123(3) . .
C17 C18 N6 108.0 . .
C17 C18 H18A 126.0 . .
N6 C18 H18A 126.0 . .
C18 C17 N10 108.0 . .
C18 C17 H17A 126.0 . .
N10 C17 H17A 126.0 . .
C7 N10 C17 108.0 . .
C7 N10 Cu2 127(2) . 4_636
C17 N10 Cu2 125.0(19) . 4_636
N6 C7 N10 108.0 . .
N6 C7 H7A 126.0 . .
N10 C7 H7A 126.0 . .
N3 C1 N12 108.01(5) . .
N3 C1 H1A 126.0 . .
N12 C1 H1A 126.0 . .
C2 N3 C1 108.0 . .
C2 N3 Cu1 125.7(18) . .
C1 N3 Cu1 124.6(18) . .
C20 C2 N3 108.0 . .
C20 C2 H2A 126.0 . .
N3 C2 H2A 126.0 . .
N12 C20 C2 108.0 . .
N12 C20 H20A 126.0 . .
C2 C20 H20A 126.0 . .
C20 N12 C1 108.0 . .
C20 N12 C23 128(3) . .
C1 N12 C23 124(3) . .
C6 C3 N5 108.00(6) . .
C6 C3 H3A 126.0 . .
N5 C3 H3A 126.0 . .
C3 N5 C14 108.0 . .
C3 N5 C5 126(3) . .
C14 N5 C5 126(3) . .
N4 C14 N5 108.0 . .
N4 C14 H14A 126.0 . .
N5 C14 H14A 126.0 . .
C6 N4 C14 108.0 . .
C6 N4 Cu1 136.6(17) . .
C14 N4 Cu1 115.4(17) . .
N4 C6 C3 108.0 . .
N4 C6 H6A 126.0 . .
C3 C6 H6A 126.0 . .
C16 N9 C15 107.98(6) . .
C16 N9 Cu2 120.3(17) . .
C15 N9 Cu2 131.5(17) . .
C12 C15 N9 108.0 . .
C12 C15 H15A 126.0 . .
N9 C15 H15A 126.0 . .
N8 C12 C15 108.00(6) . .
N8 C12 H12A 126.0 . .
C15 C12 H12A 126.0 . .
C12 N8 C16 108.0 . .
C12 N8 C11 127(3) . .
C16 N8 C11 125(3) . .
N9 C16 N8 108.0 . .
N9 C16 H16A 126.0 . .
N8 C16 H16A 126.0 . .
Cu3 O3W Cu3 17.4(7) . 3_323
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O3 1.69(3) .
W1 O5 1.90(3) .
W1 O34 1.93(3) .
W1 O19 1.93(3) .
W1 O48 1.94(3) .
W1 O59 2.40(3) .
W2 O61 1.74(3) .
W2 O36 1.86(3) .
W2 O37 1.88(3) .
W2 O50 1.95(3) .
W2 O41 1.98(2) .
W2 O54 2.34(4) .
W3 O35 1.65(3) .
W3 O10 1.86(3) .
W3 O33 1.92(3) .
W3 O7 1.93(3) .
W3 O36 1.97(3) .
W3 O25 2.44(3) .
W4 O38 1.71(3) .
W4 O14 1.91(3) .
W4 O24 1.91(3) .
W4 O42 1.93(3) .
W4 O32 1.95(2) .
W4 O31 2.44(3) .
W5 O51 1.73(3) .
W5 O6 1.88(2) .
W5 O29 1.91(2) .
W5 O58 1.91(3) .
W5 O1 1.95(3) .
W5 O53 2.40(4) .
W6 O46 1.70(3) .
W6 O17 1.90(3) .
W6 O49 1.90(3) .
W6 O47 1.92(2) .
W6 O1 1.94(3) .
W6 O53 2.33(3) .
W7 O56 1.71(3) .
W7 O24 1.87(3) .
W7 O39 1.90(3) .
W7 O5 1.91(3) .
W7 O26 1.94(4) .
W7 O59 2.41(2) .
W8 O30 1.67(3) .
W8 O32 1.88(2) .
W8 O50 1.89(3) .
W8 O39 1.92(3) .
W8 O40 1.94(2) .
W8 O54 2.33(4) .
W9 O18 1.67(3) .
W9 O48 1.85(3) .
W9 O44 1.91(3) .
W9 O6 1.93(3) .
W9 O43 1.94(3) .
W9 O8 2.41(3) .
W10 O27 1.72(2) .
W10 O9 1.88(3) .
W10 O15 1.92(2) .
W10 O16 1.93(3) .
W10 O21 1.94(3) .
W10 O11 2.36(3) .
W11 O62 1.74(3) .
W11 O13 1.87(3) .
W11 O44 1.89(3) .
W11 O23 1.89(3) .
W11 O58 1.92(3) .
W11 O22 2.41(3) .
W12 O45 1.69(3) .
W12 O26 1.86(3) .
W12 O43 1.89(3) .
W12 O12 1.90(3) .
W12 O47 1.91(3) .
W12 O8 2.40(3) .
W13 O2 1.70(3) .
W13 O42 1.86(3) .
W13 O15 1.89(2) .
W13 O12 1.91(3) .
W13 O17 1.92(3) .
W13 O11 2.43(3) .
W14 O4 1.67(3) .
W14 O7 1.89(3) .
W14 O23 1.92(3) .
W14 O9 1.93(3) .
W14 O60 1.93(3) .
W14 O22 2.34(3) .
W15 O57 1.70(3) .
W15 O21 1.86(3) .
W15 O37 1.89(3) .
W15 O14 1.92(3) .
W15 O10 1.95(3) .
W15 O31 2.37(3) .
W16 O28 1.67(2) .
W16 O20 1.88(3) .
W16 O19 1.88(3) .
W16 O41 1.88(3) .
W16 O40 1.91(3) .
W16 O54 2.39(3) .
W17 O55 1.67(3) .
W17 O34 1.85(3) .
W17 O13 1.91(3) .
W17 O33 1.93(3) .
W17 O20 1.95(3) .
W17 O25 2.37(3) .
W18 O52 1.72(2) .
W18 O60 1.87(3) .
W18 O16 1.89(3) .
W18 O49 1.94(3) .
W18 O29 1.94(3) .
W18 O53 2.40(3) .
Cu1 N2 1.99(4) .
Cu1 N4 1.99(3) .
Cu1 N15 2.02(3) .
Cu1 N3 2.03(3) .
Cu1 O28 2.42(2) .
Cu2 N10 1.9(4) 4_435
Cu2 N9 1.87(3) .
Cu3 Cu3 0.65(2) 3_323
Cu3 O4W 1.94(4) .
Cu3 O3W 2.05(5) .
Cu3 O3W 2.18(4) 3_323
P1 O22 1.46(3) .
P1 O11 1.49(3) .
P1 O8 1.52(3) .
P1 O53 1.58(4) .
P2 O25 1.45(3) .
P2 O59 1.48(3) .
P2 O31 1.48(3) .
P2 O54 1.61(4) .
C9 C5 1.49(6) .
C9 C10 1.53(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.46(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N8 1.52(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C13 C8 1.55(7) .
C13 C19 1.58(8) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C19 C23 1.52(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C23 N12 1.59(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N11 1.47(6) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 N13 1.49(6) .
C25 C28 1.51(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C28 1.46(7) .
C26 C33 1.50(8) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C33 N14 1.54(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C37 N1 1.43(6) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C5 N5 1.50(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C8 N6 1.44(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
N13 C29 1.26(2) .
N13 C31 1.26(2) .
C29 N16 1.26(2) .
C29 H29A 0.9500 .
N16 C34 1.26(2) .
C34 C31 1.26(2) .
C34 H34A 0.9500 .
C31 H31A 0.9500 .
C32 C27 1.32(2) .
C32 N15 1.32(2) .
C32 H32A 0.9500 .
C27 N14 1.32(2) .
C27 H27A 0.9500 .
N14 C30 1.32(2) .
C30 N15 1.32(2) .
C30 H30A 0.9500 .
C36 C38 1.33(2) .
C36 N7 1.33(2) .
C36 H36A 0.9500 .
C38 N1 1.32(2) .
C38 H38A 0.9500 .
N1 C35 1.33(2) .
C35 N7 1.33(2) .
C35 H35A 0.9500 .
N2 C4 1.31(3) .
N2 C22 1.32(3) .
C4 C21 1.32(3) .
C4 H4A 0.9500 .
C21 N11 1.31(3) .
C21 H21A 0.9500 .
N11 C22 1.32(3) .
C22 H22A 0.9500 .
N6 C7 1.38(2) .
N6 C18 1.38(2) .
C18 C17 1.38(2) .
C18 H18A 0.9500 .
C17 N10 1.38(2) .
C17 H17A 0.9500 .
N10 C7 1.38(2) .
N10 Cu2 1.86(3) 4_636
C7 H7A 0.9500 .
C1 N3 1.30(2) .
C1 N12 1.30(2) .
C1 H1A 0.9500 .
N3 C2 1.30(2) .
C2 C20 1.30(2) .
C2 H2A 0.9500 .
C20 N12 1.30(2) .
C20 H20A 0.9500 .
C3 C6 1.37(2) .
C3 N5 1.37(2) .
C3 H3A 0.9500 .
N5 C14 1.37(2) .
C14 N4 1.37(2) .
C14 H14A 0.9500 .
N4 C6 1.37(2) .
C6 H6A 0.9500 .
N9 C16 1.37(2) .
N9 C15 1.37(2) .
C15 C12 1.37(2) .
C15 H15A 0.9500 .
C12 N8 1.37(2) .
C12 H12A 0.9500 .
N8 C16 1.37(2) .
C16 H16A 0.9500 .
O3W Cu3 2.18(4) 3_323
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.795 -0.112 0.395 111.3 136.9
2 0.608 -0.029 0.440 16.5 91.6
3 0.385 0.033 0.561 18.7 98.6
4 0.203 0.112 0.606 109.1 160.4
5 0.857 0.241 0.545 33.9 98.5
6 0.857 0.258 0.045 33.9 125.0
7 0.205 0.388 0.105 110.6 179.4
8 0.392 0.471 0.060 17.2 65.2
9 0.795 0.612 0.895 111.4 113.8
10 0.608 0.529 0.940 16.3 129.6
11 0.143 0.741 0.955 33.9 101.1
12 0.143 0.758 0.455 33.9 134.5
