#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:36:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180441 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/10/7211037.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_7211037
loop_
_publ_author_name
'He, Zhi'
'Pang, Qingqing'
'Rankine, Damien'
'Sumby, Christopher J.'
'Zhang, Lijuan'
'Doonan, Christian J.'
'Li, Qiaowei'
_publ_section_title
;
 Encapsulation of polyoxometalates within layered metal--organic
 frameworks with topological and pore control
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9340
_journal_paper_doi               10.1039/c3ce41136b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C118 H142 Cu4 N10 O88 P W12'
_chemical_formula_weight         5599.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 106.695(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.0410(38)
_cell_length_b                   27.8300(58)
_cell_length_c                   24.1272(51)
_cell_measurement_reflns_used    1954
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.32
_cell_measurement_theta_min      2.26
_cell_volume                     11603(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50340
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    6.353
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5286
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.920
_refine_diff_density_min         -3.272
_refine_diff_density_rms         0.536
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         21540
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0673
_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)+(0.1612P)²+31.0665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2716
_reflns_number_gt                12795
_reflns_number_total             21540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41136b.txt
_cod_data_source_block           hz33
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7211037
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Cu1 Cu -0.21799(9) 0.16495(5) 0.20737(7) 0.0273(4) Uani 1 1 d .
Cu2 Cu 0.32228(9) 0.67086(5) 0.28272(7) 0.0220(3) Uani 1 1 d .
W1 W 0.2500 0.04513(3) 0.7500 0.0315(2) Uani 1 2 d S
W2 W 0.36439(3) 0.10844(2) 0.87296(2) 0.03058(17) Uani 1 1 d .
W3 W 0.41770(3) 0.10936(2) 0.74180(3) 0.03583(18) Uani 1 1 d .
W4 W 0.36372(3) 0.23726(2) 0.87218(3) 0.04142(19) Uani 1 1 d .
W5 W 0.30350(4) 0.17259(2) 0.61923(3) 0.0438(2) Uani 1 1 d .
W6 W 0.2500 0.30033(3) 0.7500 0.0517(3) Uani 1 2 d S
W7 W 0.41474(4) 0.23630(2) 0.74181(3) 0.0505(2) Uani 1 1 d .
P1 P 0.2500 0.17291(13) 0.7500 0.0116(8) Uani 1 2 d S
C1 C 0.2743(7) 0.7366(4) 0.1855(5) 0.025(3) Uani 1 1 d .
C2 C 0.2920(7) 0.7783(4) 0.1525(5) 0.026(3) Uani 1 1 d .
C3 C 0.3669(7) 0.7975(4) 0.1648(6) 0.030(3) Uani 1 1 d .
H3A H 0.4074 0.7833 0.1928 0.036 Uiso 1 1 calc R
C4 C 0.3804(9) 0.8375(5) 0.1351(6) 0.034(3) Uani 1 1 d .
H4A H 0.4303 0.8497 0.1429 0.041 Uiso 1 1 calc R
C5 C 0.3202(7) 0.8598(4) 0.0938(5) 0.025(3) Uani 1 1 d .
C6 C 0.2482(8) 0.8406(5) 0.0810(6) 0.030(3) Uani 1 1 d .
H6A H 0.2085 0.8546 0.0522 0.036 Uiso 1 1 calc R
C7 C 0.2325(8) 0.8010(5) 0.1095(5) 0.033(3) Uani 1 1 d .
H7A H 0.1823 0.7890 0.1004 0.040 Uiso 1 1 calc R
C8 C 0.3356(8) 0.9040(5) 0.0643(6) 0.032(3) Uani 1 1 d .
C9 C 0.3973(8) 0.9354(5) 0.0921(6) 0.035(3) Uani 1 1 d .
H9A H 0.4306 0.9269 0.1279 0.042 Uiso 1 1 calc R
C10 C 0.4086(8) 0.9785(4) 0.0667(5) 0.032(3) Uani 1 1 d .
C11 C 0.3612(7) 0.9892(4) 0.0108(5) 0.030(3) Uani 1 1 d .
H11A H 0.3693 1.0175 -0.0071 0.036 Uiso 1 1 calc R
C12 C 0.3033(8) 0.9586(5) -0.0177(5) 0.032(3) Uani 1 1 d .
C13 C 0.2894(8) 0.9156(5) 0.0081(6) 0.033(3) Uani 1 1 d .
H13A H 0.2501 0.8950 -0.0116 0.039 Uiso 1 1 calc R
C14 C 0.4702(7) 1.0105(5) 0.0972(5) 0.030(3) Uani 1 1 d .
C15 C 0.5143(7) 1.0384(5) 0.0703(5) 0.029(3) Uani 1 1 d .
H15A H 0.5036 1.0371 0.0303 0.035 Uiso 1 1 calc R
C16 C 0.5736(8) 1.0680(5) 0.1014(6) 0.037(3) Uani 1 1 d .
H16A H 0.6013 1.0861 0.0819 0.044 Uiso 1 1 calc R
C17 C 0.4883(9) 1.0121(5) 0.1599(6) 0.048(4) Uani 1 1 d .
H17A H 0.4610 0.9936 0.1796 0.058 Uiso 1 1 calc R
C18 C 0.2501(8) 0.9683(5) -0.0799(6) 0.041(4) Uani 1 1 d .
H18A H 0.2694 0.9964 -0.0951 0.049 Uiso 1 1 calc R
H18B H 0.2541 0.9413 -0.1042 0.049 Uiso 1 1 calc R
C19 C 0.166(2) 1.0492(10) -0.0581(15) 0.175(15) Uiso 1 1 d D
H19A H 0.1543 1.0720 -0.0322 0.262 Uiso 1 1 calc R
H19B H 0.1338 1.0550 -0.0967 0.262 Uiso 1 1 calc R
H19C H 0.2195 1.0525 -0.0573 0.262 Uiso 1 1 calc R
C20 C 0.1529(17) 1.0016(8) -0.0407(10) 0.123(10) Uani 1 1 d DU
H20A H 0.1871 0.9937 -0.0028 0.147 Uiso 1 1 calc R
H20B H 0.0996 0.9969 -0.0410 0.147 Uiso 1 1 calc R
C21 C 0.0418(15) 0.9738(14) -0.1577(9) 0.172(17) Uani 1 1 d .
H21A H 0.0209 0.9763 -0.1989 0.257 Uiso 1 1 calc R
H21B H 0.0203 0.9987 -0.1394 0.257 Uiso 1 1 calc R
H21C H 0.0288 0.9430 -0.1451 0.257 Uiso 1 1 calc R
C22 C 0.1235(10) 0.9789(9) -0.1423(6) 0.096(8) Uani 1 1 d D
H22A H 0.1422 0.9547 -0.1640 0.115 Uiso 1 1 calc R
H22B H 0.1339 1.0098 -0.1569 0.115 Uiso 1 1 calc R
C23 C 0.2185(8) 0.6056(4) 0.3112(6) 0.033(3) Uani 1 1 d .
C24 C 0.1982(8) 0.5643(4) 0.3450(6) 0.034(3) Uani 1 1 d .
C25 C 0.2534(10) 0.5434(5) 0.3898(7) 0.050(4) Uani 1 1 d .
H25A H 0.3030 0.5563 0.4014 0.060 Uiso 1 1 calc R
C26 C 0.2369(10) 0.5037(5) 0.4177(7) 0.054(5) Uani 1 1 d .
H26A H 0.2757 0.4897 0.4473 0.065 Uiso 1 1 calc R
C27 C 0.1225(9) 0.5465(5) 0.3308(7) 0.045(4) Uani 1 1 d .
H27A H 0.0831 0.5616 0.3026 0.054 Uiso 1 1 calc R
C28 C 0.1070(9) 0.5063(5) 0.3591(7) 0.049(4) Uani 1 1 d .
H28A H 0.0573 0.4934 0.3486 0.059 Uiso 1 1 calc R
C29 C 0.1646(10) 0.4848(5) 0.4028(6) 0.047(4) Uani 1 1 d .
C30 C 0.1473(10) 0.4389(5) 0.4311(6) 0.047(4) Uani 1 1 d .
C31 C 0.1865(10) 0.4285(6) 0.4879(7) 0.058(5) Uani 1 1 d .
H31A H 0.2220 0.4504 0.5095 0.069 Uiso 1 1 calc R
C32 C 0.1737(10) 0.3853(5) 0.5136(6) 0.050(4) Uani 1 1 d .
C33 C 0.1146(9) 0.3558(5) 0.4833(7) 0.050(4) Uani 1 1 d .
H33A H 0.1013 0.3292 0.5016 0.060 Uiso 1 1 calc R
C34 C 0.0756(9) 0.3647(5) 0.4277(7) 0.047(4) Uani 1 1 d .
C35 C 0.0917(9) 0.4059(5) 0.3993(6) 0.047(4) Uani 1 1 d .
H35A H 0.0662 0.4113 0.3605 0.057 Uiso 1 1 calc R
C36 C 0.2236(13) 0.3729(7) 0.5729(8) 0.091(7) Uani 1 1 d U
H36A H 0.1977 0.3491 0.5902 0.109 Uiso 1 1 calc R
H36B H 0.2322 0.4014 0.5971 0.109 Uiso 1 1 calc R
C37 C 0.3505(18) 0.3379(10) 0.6237(10) 0.141(12) Uiso 1 1 d D
H37A H 0.3986 0.3244 0.6203 0.169 Uiso 1 1 calc R
H37B H 0.3248 0.3145 0.6416 0.169 Uiso 1 1 calc R
C38 C 0.363(2) 0.3826(11) 0.6556(15) 0.186(16) Uiso 1 1 d D
H38A H 0.3959 0.3769 0.6941 0.280 Uiso 1 1 calc R
H38B H 0.3147 0.3955 0.6572 0.280 Uiso 1 1 calc R
H38C H 0.3882 0.4051 0.6365 0.280 Uiso 1 1 calc R
C39 C 0.296(2) 0.3107(14) 0.536(2) 0.188(19) Uani 1 1 d DU
H39A H 0.2602 0.3176 0.4986 0.225 Uiso 1 1 calc R
H39B H 0.2715 0.2864 0.5540 0.225 Uiso 1 1 calc R
C40 C 0.3640(15) 0.2893(14) 0.5266(19) 0.25(3) Uani 1 1 d D
H40A H 0.3515 0.2581 0.5098 0.370 Uiso 1 1 calc R
H40B H 0.4036 0.2865 0.5628 0.370 Uiso 1 1 calc R
H40C H 0.3824 0.3093 0.5009 0.370 Uiso 1 1 calc R
C41 C 0.0141(9) 0.3315(5) 0.3939(7) 0.040(4) Uani 1 1 d .
C42 C -0.0381(12) 0.3113(6) 0.4167(8) 0.062(5) Uani 1 1 d .
H42A H -0.0357 0.3191 0.4546 0.074 Uiso 1 1 calc R
C43 C -0.0947(9) 0.2800(6) 0.3880(6) 0.049(4) Uani 1 1 d .
H43A H -0.1314 0.2686 0.4050 0.058 Uiso 1 1 calc R
C44 C -0.0957(8) 0.2655(5) 0.3321(6) 0.037(3) Uani 1 1 d .
C45 C -0.0433(9) 0.2843(5) 0.3070(7) 0.048(4) Uani 1 1 d .
H45A H -0.0439 0.2750 0.2699 0.057 Uiso 1 1 calc R
C46 C 0.0106(10) 0.3172(6) 0.3370(9) 0.061(5) Uani 1 1 d .
H46A H 0.0454 0.3303 0.3193 0.073 Uiso 1 1 calc R
C47 C -0.1544(9) 0.2292(5) 0.2998(7) 0.042(4) Uani 1 1 d .
C49 C -0.4083(8) 0.0707(4) 0.1604(6) 0.032(3) Uani 1 1 d .
C50 C -0.4498(10) 0.0434(5) 0.1904(5) 0.044(4) Uani 1 1 d .
H50A H -0.4371 0.0456 0.2305 0.053 Uiso 1 1 calc R
N1 N 0.3026(12) 0.3527(11) 0.5698(10) 0.170(14) Uani 1 1 d DU
N2 N 0.1710(7) 0.9758(6) -0.0844(5) 0.060(4) Uani 1 1 d D
O1 O -0.3465(5) 0.1135(3) 0.2458(4) 0.035(2) Uani 1 1 d .
O2 O -0.1632(7) 0.1626(5) 0.1398(5) 0.068(4) Uani 1 1 d .
H2A H -0.1795 0.1734 0.1055 0.103 Uiso 1 1 d R
H2B H -0.1242 0.1448 0.1416 0.103 Uiso 1 1 d R
O3 O -0.2983(5) 0.1190(3) 0.1695(4) 0.032(2) Uani 1 1 d .
O4 O -0.1461(5) 0.2122(3) 0.2534(4) 0.036(2) Uani 1 1 d .
O5 O -0.2068(6) 0.2168(3) 0.3228(4) 0.040(2) Uani 1 1 d .
O6 O 0.4417(6) 0.6733(4) 0.3319(5) 0.052(3) Uani 1 1 d .
H1O6 H 0.4641 0.6873 0.3636 0.078 Uiso 1 1 d R
H2O6 H 0.4679 0.6789 0.3084 0.078 Uiso 1 1 d R
O7 O 0.1624(6) 0.6213(3) 0.2691(4) 0.040(2) Uani 1 1 d .
O8 O 0.2854(5) 0.6209(3) 0.3262(4) 0.034(2) Uani 1 1 d .
O9 O 0.3300(5) 0.7211(3) 0.2272(4) 0.035(2) Uani 1 1 d .
O10 O 0.2082(5) 0.7203(3) 0.1714(4) 0.029(2) Uani 1 1 d .
O11 O 0.2761(7) 0.2191(4) 0.8985(7) 0.085(5) Uani 1 1 d .
O12 O 0.4164(6) 0.2672(4) 0.9317(5) 0.063(3) Uani 1 1 d .
O13 O 0.2758(6) 0.1250(4) 0.8969(7) 0.077(4) Uani 1 1 d .
O14 O 0.4188(6) 0.0791(4) 0.9326(4) 0.050(3) Uani 1 1 d .
O15 O 0.3978(7) 0.1719(3) 0.8898(8) 0.077(5) Uani 1 1 d .
O16 O 0.4278(7) 0.1060(5) 0.8231(4) 0.064(4) Uani 1 1 d .
O17 O 0.3010(6) 0.0599(5) 0.8282(4) 0.064(4) Uani 1 1 d .
O18 O 0.2500 -0.0157(4) 0.7500 0.058(5) Uani 1 2 d S
O19 O 0.4962(6) 0.0784(4) 0.7380(4) 0.047(3) Uani 1 1 d .
O20 O 0.3442(6) 0.0586(5) 0.7325(5) 0.070(4) Uani 1 1 d .
O21 O 0.3715(8) 0.1246(4) 0.6626(5) 0.076(4) Uani 1 1 d .
O22 O 0.3286(8) 0.1739(4) 0.5569(5) 0.065(4) Uani 1 1 d .
O23 O 0.3709(8) 0.2197(4) 0.6624(6) 0.082(4) Uani 1 1 d .
O24 O 0.4938(6) 0.2662(5) 0.7375(5) 0.069(4) Uani 1 1 d .
O25 O 0.3427(7) 0.2869(5) 0.7329(5) 0.074(4) Uani 1 1 d .
O26 O 0.2500 0.3616(7) 0.7500 0.085(6) Uani 1 2 d S
O27 O 0.3021(7) 0.2872(5) 0.8281(6) 0.082(4) Uani 1 1 d .
O28 O 0.2005(9) 0.2166(5) 0.7309(7) 0.099(5) Uani 1 1 d .
O29 O 0.2791(11) 0.1722(5) 0.8141(9) 0.109(6) Uani 1 1 d U
O30 O 0.3002(9) 0.1283(5) 0.7697(7) 0.091(5) Uani 1 1 d .
O31 O 0.3156(10) 0.1734(5) 0.7240(7) 0.090(5) Uani 1 1 d .
O32 O 0.4602(9) 0.1733(3) 0.7532(5) 0.074(5) Uani 1 1 d .
O33 O 0.4270(7) 0.2387(5) 0.8224(5) 0.067(4) Uani 1 1 d .
N3 N 0.1215(8) 0.7929(5) 0.5063(5) 0.053(4) Uani 1 1 d .
N5 N 0.0121(16) 0.8367(9) 0.9598(11) 0.126(8) Uiso 1 1 d .
N6 N 0.1627(18) 0.1767(9) 0.4342(12) 0.138(10) Uiso 1 1 d D
O51 O 0.2525(7) 0.7869(4) 0.5481(5) 0.059(3) Uani 1 1 d .
O53 O 0.1020(15) 0.8995(9) 0.9680(10) 0.167(9) Uiso 1 1 d .
C48 C -0.3454(8) 0.1030(5) 0.1965(6) 0.030(3) Uiso 1 1 d .
C51 C 0.0472(12) 0.8175(9) 0.5008(13) 0.123(12) Uani 1 1 d .
H51A H 0.0555 0.8440 0.5273 0.184 Uiso 1 1 calc R
H51B H 0.0114 0.7953 0.5095 0.184 Uiso 1 1 calc R
H51C H 0.0265 0.8292 0.4620 0.184 Uiso 1 1 calc R
C52 C 0.1170(12) 0.7521(7) 0.4683(8) 0.076(6) Uani 1 1 d .
H52A H 0.1675 0.7383 0.4748 0.114 Uiso 1 1 calc R
H52B H 0.0979 0.7624 0.4288 0.114 Uiso 1 1 calc R
H52C H 0.0826 0.7285 0.4762 0.114 Uiso 1 1 calc R
C53 C 0.1881(10) 0.8078(6) 0.5442(7) 0.051(4) Uani 1 1 d .
H53A H 0.1872 0.8339 0.5680 0.061 Uiso 1 1 calc R
C57 C 0.0582(18) 0.7974(11) 0.9676(12) 0.131(10) Uiso 1 1 d .
H57A H 0.1109 0.8072 0.9733 0.197 Uiso 1 1 calc R
H57B H 0.0422 0.7772 0.9340 0.197 Uiso 1 1 calc R
H57C H 0.0542 0.7799 1.0009 0.197 Uiso 1 1 calc R
C58 C -0.081(2) 0.8342(12) 0.9479(18) 0.176(16) Uiso 1 1 d .
H58A H -0.1021 0.8662 0.9438 0.264 Uiso 1 1 calc R
H58B H -0.0930 0.8186 0.9798 0.264 Uiso 1 1 calc R
H58C H -0.1038 0.8164 0.9130 0.264 Uiso 1 1 calc R
C59 C 0.033(3) 0.8801(16) 0.9517(17) 0.185(16) Uiso 1 1 d .
H59A H -0.0063 0.9003 0.9313 0.221 Uiso 1 1 calc R
C60 C 0.132(2) 0.1379(12) 0.4556(14) 0.150(12) Uiso 1 1 d .
H60A H 0.1553 0.1088 0.4470 0.225 Uiso 1 1 calc R
H60B H 0.0772 0.1367 0.4378 0.225 Uiso 1 1 calc R
H60C H 0.1424 0.1411 0.4967 0.225 Uiso 1 1 calc R
C62 C 0.231(3) 0.1790(14) 0.418(2) 0.203(19) Uiso 1 1 d D
H62A H 0.2595 0.1511 0.4194 0.244 Uiso 1 1 calc R
C61 C 0.128(2) 0.2204(14) 0.4453(17) 0.187(16) Uiso 1 1 d .
H61A H 0.1501 0.2472 0.4308 0.281 Uiso 1 1 calc R
H61B H 0.1360 0.2241 0.4862 0.281 Uiso 1 1 calc R
H61C H 0.0730 0.2194 0.4263 0.281 Uiso 1 1 calc R
O34 O 0.3831(12) 0.4209(7) 0.5257(9) 0.142(7) Uiso 1 1 d .
O35 O 0.082(3) 0.8287(14) 0.172(2) 0.32(2) Uiso 1 1 d .
O36 O 0.014(2) 0.8401(11) 0.8288(15) 0.230(14) Uiso 1 1 d .
O37 O 0.847(2) 0.3102(14) 0.1443(17) 0.285(18) Uiso 1 1 d .
O38 O 0.243(3) 0.0162(17) 0.149(2) 0.37(2) Uiso 1 1 d .
O54 O 0.254(4) 0.216(2) 0.402(4) 0.65(6) Uiso 1 1 d D
O39 O 0.037(2) 0.8733(12) 0.1096(15) 0.245(14) Uiso 1 1 d .
O40 O 0.4669(16) 0.7688(10) 0.3813(12) 0.200(11) Uiso 1 1 d .
O41 O 0.930(3) 0.858(2) 0.740(2) 0.39(3) Uiso 1 1 d .
O42 O 0.3638(19) 0.6461(12) 0.4955(14) 0.232(13) 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'
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'
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 Cu1 O4 171.7(4) . .
O3 Cu1 O5 88.1(4) . 2_455
O4 Cu1 O5 89.5(4) . 2_455
O3 Cu1 O1 91.7(4) . 2_455
O4 Cu1 O1 88.7(4) . 2_455
O5 Cu1 O1 165.7(4) 2_455 2_455
O3 Cu1 O2 93.8(4) . .
O4 Cu1 O2 94.4(4) . .
O5 Cu1 O2 99.3(4) 2_455 .
O1 Cu1 O2 95.0(4) 2_455 .
O3 Cu1 Cu1 86.1(3) . 2_455
O4 Cu1 Cu1 85.7(3) . 2_455
O5 Cu1 Cu1 83.0(3) 2_455 2_455
O1 Cu1 Cu1 82.7(3) 2_455 2_455
O2 Cu1 Cu1 177.7(3) . 2_455
O7 Cu2 O10 172.0(4) 2 2
O7 Cu2 O9 90.9(4) 2 .
O10 Cu2 O9 88.4(4) 2 .
O7 Cu2 O8 88.5(4) 2 .
O10 Cu2 O8 90.2(4) 2 .
O9 Cu2 O8 164.7(4) . .
O7 Cu2 O6 94.2(4) 2 .
O10 Cu2 O6 93.8(4) 2 .
O9 Cu2 O6 95.6(4) . .
O8 Cu2 O6 99.6(4) . .
O7 Cu2 Cu2 85.0(3) 2 2
O10 Cu2 Cu2 87.0(3) 2 2
O9 Cu2 Cu2 81.0(3) . 2
O8 Cu2 Cu2 83.8(3) . 2
O6 Cu2 Cu2 176.5(3) . 2
O18 W1 O17 102.5(4) . .
O18 W1 O17 102.5(4) . 2_556
O17 W1 O17 154.9(8) . 2_556
O18 W1 O20 101.4(4) . .
O17 W1 O20 88.3(4) . .
O17 W1 O20 86.8(5) 2_556 .
O18 W1 O20 101.4(4) . 2_556
O17 W1 O20 86.8(5) . 2_556
O17 W1 O20 88.3(4) 2_556 2_556
O20 W1 O20 157.3(8) . 2_556
O18 W1 O30 158.9(4) . .
O17 W1 O30 63.9(5) . .
O17 W1 O30 92.0(6) 2_556 .
O20 W1 O30 63.8(5) . .
O20 W1 O30 94.2(6) 2_556 .
O18 W1 O30 158.9(4) . 2_556
O17 W1 O30 92.0(6) . 2_556
O17 W1 O30 63.9(5) 2_556 2_556
O20 W1 O30 94.2(6) . 2_556
O20 W1 O30 63.8(5) 2_556 2_556
O30 W1 O30 42.2(7) . 2_556
O14 W2 O15 101.4(6) . .
O14 W2 O16 102.4(6) . .
O15 W2 O16 87.5(5) . .
O14 W2 O17 104.3(6) . .
O15 W2 O17 154.2(6) . .
O16 W2 O17 89.3(4) . .
O14 W2 O13 101.0(6) . .
O15 W2 O13 87.2(5) . .
O16 W2 O13 156.6(6) . .
O17 W2 O13 85.6(5) . .
O14 W2 O30 160.6(5) . .
O15 W2 O30 92.0(6) . .
O16 W2 O30 64.0(5) . .
O17 W2 O30 63.7(5) . .
O13 W2 O30 93.4(6) . .
O14 W2 O29 158.7(6) . .
O15 W2 O29 64.0(6) . .
O16 W2 O29 92.9(6) . .
O17 W2 O29 90.6(6) . .
O13 W2 O29 64.4(6) . .
O30 W2 O29 40.7(5) . .
O19 W3 O21 101.1(6) . .
O19 W3 O20 100.5(5) . .
O21 W3 O20 87.6(5) . .
O19 W3 O16 101.3(5) . .
O21 W3 O16 157.5(6) . .
O20 W3 O16 86.8(5) . .
O19 W3 O32 100.0(6) . .
O21 W3 O32 88.8(5) . .
O20 W3 O32 159.5(6) . .
O16 W3 O32 88.9(5) . .
O19 W3 O30 158.5(5) . .
O21 W3 O30 93.7(6) . .
O20 W3 O30 64.3(5) . .
O16 W3 O30 64.4(5) . .
O32 W3 O30 95.8(6) . .
O19 W3 O31 160.4(5) . .
O21 W3 O31 65.2(6) . .
O20 W3 O31 93.1(5) . .
O16 W3 O31 93.4(6) . .
O32 W3 O31 67.1(6) . .
O30 W3 O31 41.1(5) . .
O12 W4 O33 103.6(6) . .
O12 W4 O27 102.1(6) . .
O33 W4 O27 89.6(5) . .
O12 W4 O15 102.2(6) . .
O33 W4 O15 87.0(5) . .
O27 W4 O15 155.5(7) . .
O12 W4 O11 99.3(6) . .
O33 W4 O11 156.9(6) . .
O27 W4 O11 88.5(6) . .
O15 W4 O11 85.4(5) . .
O12 W4 O28 161.1(6) . 2_556
O33 W4 O28 64.0(5) . 2_556
O27 W4 O28 65.2(5) . 2_556
O15 W4 O28 91.7(6) . 2_556
O11 W4 O28 94.5(6) . 2_556
O12 W4 O29 158.0(6) . .
O33 W4 O29 92.4(6) . .
O27 W4 O29 92.9(6) . .
O15 W4 O29 63.1(6) . .
O11 W4 O29 64.7(6) . .
O28 W4 O29 40.9(5) 2_556 .
O22 W5 O23 100.5(7) . .
O22 W5 O11 99.4(6) . 2_556
O23 W5 O11 88.7(6) . 2_556
O22 W5 O13 102.2(6) . 2_556
O23 W5 O13 157.4(7) . 2_556
O11 W5 O13 87.2(5) 2_556 2_556
O22 W5 O21 102.0(6) . .
O23 W5 O21 88.4(5) . .
O11 W5 O21 158.5(6) 2_556 .
O13 W5 O21 87.3(5) 2_556 .
O22 W5 O31 160.2(6) . .
O23 W5 O31 64.9(6) . .
O11 W5 O31 93.6(6) 2_556 .
O13 W5 O31 93.2(6) 2_556 .
O21 W5 O31 65.9(5) . .
O22 W5 O29 159.8(7) . 2_556
O23 W5 O29 93.3(7) . 2_556
O11 W5 O29 65.9(6) 2_556 2_556
O13 W5 O29 64.8(6) 2_556 2_556
O21 W5 O29 93.0(6) . 2_556
O31 W5 O29 39.9(6) . 2_556
O26 W6 O25 101.5(4) . .
O26 W6 O25 101.5(4) . 2_556
O25 W6 O25 156.9(9) . 2_556
O26 W6 O27 101.2(5) . .
O25 W6 O27 87.8(5) . .
O25 W6 O27 87.8(6) 2_556 .
O26 W6 O27 101.2(5) . 2_556
O25 W6 O27 87.8(6) . 2_556
O25 W6 O27 87.8(5) 2_556 2_556
O27 W6 O27 157.6(9) . 2_556
O26 W6 O28 159.3(4) . .
O25 W6 O28 93.9(6) . .
O25 W6 O28 63.8(6) 2_556 .
O27 W6 O28 93.0(6) . .
O27 W6 O28 65.4(6) 2_556 .
O26 W6 O28 159.3(4) . 2_556
O25 W6 O28 63.8(6) . 2_556
O25 W6 O28 93.9(6) 2_556 2_556
O27 W6 O28 65.4(6) . 2_556
O27 W6 O28 93.0(6) 2_556 2_556
O28 W6 O28 41.3(7) . 2_556
O24 W7 O25 101.1(6) . .
O24 W7 O33 101.3(6) . .
O25 W7 O33 88.0(5) . .
O24 W7 O23 99.9(6) . .
O25 W7 O23 89.6(5) . .
O33 W7 O23 158.8(6) . .
O24 W7 O32 97.2(6) . .
O25 W7 O32 161.6(6) . .
O33 W7 O32 88.0(5) . .
O23 W7 O32 87.7(5) . .
O24 W7 O28 160.3(6) . 2_556
O25 W7 O28 65.3(5) . 2_556
O33 W7 O28 65.4(6) . 2_556
O23 W7 O28 94.5(6) . 2_556
O32 W7 O28 96.8(6) . 2_556
O24 W7 O31 158.8(6) . .
O25 W7 O31 93.9(6) . .
O33 W7 O31 94.0(6) . .
O23 W7 O31 65.2(6) . .
O32 W7 O31 68.5(6) . .
O28 W7 O31 40.9(5) 2_556 .
O29 P1 O29 178.4(12) 2_556 .
O29 P1 O31 69.4(9) 2_556 .
O29 P1 O31 110.7(9) . .
O29 P1 O31 110.7(9) 2_556 2_556
O29 P1 O31 69.4(9) . 2_556
O31 P1 O31 178.9(11) . 2_556
O29 P1 O28 109.5(9) 2_556 2_556
O29 P1 O28 71.9(9) . 2_556
O31 P1 O28 69.4(8) . 2_556
O31 P1 O28 109.7(9) 2_556 2_556
O29 P1 O28 71.9(9) 2_556 .
O29 P1 O28 109.5(9) . .
O31 P1 O28 109.7(9) . .
O31 P1 O28 69.4(8) 2_556 .
O28 P1 O28 71.8(12) 2_556 .
O29 P1 O30 70.4(8) 2_556 2_556
O29 P1 O30 108.3(9) . 2_556
O31 P1 O30 110.4(8) . 2_556
O31 P1 O30 70.5(8) 2_556 2_556
O28 P1 O30 179.8(9) 2_556 2_556
O28 P1 O30 108.3(8) . 2_556
O29 P1 O30 108.3(9) 2_556 .
O29 P1 O30 70.4(8) . .
O31 P1 O30 70.5(8) . .
O31 P1 O30 110.4(8) 2_556 .
O28 P1 O30 108.3(8) 2_556 .
O28 P1 O30 179.8(9) . .
O30 P1 O30 71.6(10) 2_556 .
O10 C1 O9 125.0(11) . .
O10 C1 C2 118.6(11) . .
O9 C1 C2 116.3(11) . .
C3 C2 C7 118.0(11) . .
C3 C2 C1 121.6(11) . .
C7 C2 C1 120.4(11) . .
C4 C3 C2 119.9(11) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 120.9(12) . .
C3 C4 H4A 119.6 . .
C5 C4 H4A 119.6 . .
C6 C5 C4 119.1(11) . .
C6 C5 C8 121.1(11) . .
C4 C5 C8 119.8(11) . .
C5 C6 C7 121.8(12) . .
C5 C6 H6A 119.1 . .
C7 C6 H6A 119.1 . .
C6 C7 C2 120.3(12) . .
C6 C7 H7A 119.8 . .
C2 C7 H7A 119.8 . .
C13 C8 C9 118.7(11) . .
C13 C8 C5 120.6(11) . .
C9 C8 C5 120.7(11) . .
C10 C9 C8 121.1(12) . .
C10 C9 H9A 119.5 . .
C8 C9 H9A 119.5 . .
C9 C10 C11 118.8(12) . .
C9 C10 C14 119.6(12) . .
C11 C10 C14 121.6(11) . .
C12 C11 C10 121.0(12) . .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
C11 C12 C13 121.0(12) . .
C11 C12 C18 123.1(11) . .
C13 C12 C18 115.9(12) . .
C12 C13 C8 119.3(12) . .
C12 C13 H13A 120.4 . .
C8 C13 H13A 120.4 . .
C15 C14 C10 124.2(12) . .
C15 C14 C17 118.5(12) . .
C10 C14 C17 117.2(11) . .
C16 C15 C14 122.2(12) . .
C16 C15 H15A 118.9 . .
C14 C15 H15A 118.9 . .
C49 C16 C15 120.9(13) 1_665 .
C49 C16 H16A 119.6 1_665 .
C15 C16 H16A 119.6 . .
C50 C17 C14 117.3(12) 1_665 .
C50 C17 H17A 121.3 1_665 .
C14 C17 H17A 121.3 . .
N2 C18 C12 115.4(12) . .
N2 C18 H18A 108.4 . .
C12 C18 H18A 108.4 . .
N2 C18 H18B 108.4 . .
C12 C18 H18B 108.4 . .
H18A C18 H18B 107.5 . .
C20 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C20 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N2 C20 C19 99(2) . .
N2 C20 H20A 111.9 . .
C19 C20 H20A 111.9 . .
N2 C20 H20B 111.9 . .
C19 C20 H20B 111.9 . .
H20A C20 H20B 109.6 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N2 C22 C21 122.8(17) . .
N2 C22 H22A 106.6 . .
C21 C22 H22A 106.6 . .
N2 C22 H22B 106.6 . .
C21 C22 H22B 106.6 . .
H22A C22 H22B 106.6 . .
O8 C23 O7 126.5(11) . .
O8 C23 C24 118.3(12) . .
O7 C23 C24 115.2(12) . .
C25 C24 C27 118.7(12) . .
C25 C24 C23 120.9(13) . .
C27 C24 C23 120.5(13) . .
C26 C25 C24 121.2(15) . .
C26 C25 H25A 119.4 . .
C24 C25 H25A 119.4 . .
C29 C26 C25 120.8(15) . .
C29 C26 H26A 119.6 . .
C25 C26 H26A 119.6 . .
C28 C27 C24 119.2(14) . .
C28 C27 H27A 120.4 . .
C24 C27 H27A 120.4 . .
C27 C28 C29 120.8(14) . .
C27 C28 H28A 119.6 . .
C29 C28 H28A 119.6 . .
C26 C29 C28 119.2(13) . .
C26 C29 C30 120.8(14) . .
C28 C29 C30 119.9(13) . .
C31 C30 C35 119.0(13) . .
C31 C30 C29 120.7(14) . .
C35 C30 C29 120.3(13) . .
C30 C31 C32 121.2(15) . .
C30 C31 H31A 119.4 . .
C32 C31 H31A 119.4 . .
C33 C32 C31 118.4(14) . .
C33 C32 C36 122.2(13) . .
C31 C32 C36 119.4(15) . .
C34 C33 C32 121.6(13) . .
C34 C33 H33A 119.2 . .
C32 C33 H33A 119.2 . .
C33 C34 C35 120.8(14) . .
C33 C34 C41 121.6(13) . .
C35 C34 C41 117.6(13) . .
C34 C35 C30 118.5(13) . .
C34 C35 H35A 120.7 . .
C30 C35 H35A 120.7 . .
C32 C36 N1 110.3(18) . .
C32 C36 H36A 109.6 . .
N1 C36 H36A 109.6 . .
C32 C36 H36B 109.6 . .
N1 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
N1 C37 C38 102(3) . .
N1 C37 H37A 111.4 . .
C38 C37 H37A 111.4 . .
N1 C37 H37B 111.4 . .
C38 C37 H37B 111.4 . .
H37A C37 H37B 109.3 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N1 C39 C40 120(4) . .
N1 C39 H39A 107.4 . .
C40 C39 H39A 107.4 . .
N1 C39 H39B 107.4 . .
C40 C39 H39B 107.4 . .
H39A C39 H39B 106.9 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C46 116.0(14) . .
C42 C41 C34 122.3(15) . .
C46 C41 C34 121.6(13) . .
C41 C42 C43 124.7(16) . .
C41 C42 H42A 117.7 . .
C43 C42 H42A 117.7 . .
C42 C43 C44 118.1(14) . .
C42 C43 H43A 121.0 . .
C44 C43 H43A 121.0 . .
C45 C44 C43 119.8(13) . .
C45 C44 C47 120.0(14) . .
C43 C44 C47 120.2(13) . .
C44 C45 C46 119.7(15) . .
C44 C45 H45A 120.2 . .
C46 C45 H45A 120.2 . .
C45 C46 C41 121.7(15) . .
C45 C46 H46A 119.2 . .
C41 C46 H46A 119.2 . .
O4 C47 O5 125.3(12) . .
O4 C47 C44 117.7(13) . .
O5 C47 C44 117.0(14) . .
C16 C49 C50 120.1(12) 1_445 .
C16 C49 C48 123.3(12) 1_445 .
C50 C49 C48 116.6(12) . .
C49 C50 C17 120.9(12) . 1_445
C49 C50 H50A 119.5 . .
C17 C50 H50A 119.5 1_445 .
C37 N1 C39 103(3) . .
C37 N1 C36 113(2) . .
C39 N1 C36 114(2) . .
C20 N2 C18 118.0(17) . .
C20 N2 C22 120.6(19) . .
C18 N2 C22 113.3(14) . .
C48 O1 Cu1 123.5(9) . 2_455
Cu1 O2 H2A 128.6 . .
Cu1 O2 H2B 122.6 . .
H2A O2 H2B 107.7 . .
C48 O3 Cu1 119.9(8) . .
C47 O4 Cu1 121.8(9) . .
C47 O5 Cu1 123.7(9) . 2_455
Cu2 O6 H1O6 131.1 . .
Cu2 O6 H2O6 107.5 . .
H1O6 O6 H2O6 107.7 . .
C23 O7 Cu2 121.8(8) . 2
C23 O8 Cu2 122.7(8) . .
C1 O9 Cu2 125.8(8) . .
C1 O10 Cu2 121.0(8) . 2
W5 O11 W4 138.2(8) 2_556 .
W2 O13 W5 138.8(8) . 2_556
W2 O15 W4 141.3(9) . .
W2 O16 W3 138.9(7) . .
W1 O17 W2 139.8(7) . .
W1 O20 W3 139.0(7) . .
W3 O21 W5 137.3(8) . .
W5 O23 W7 137.6(8) . .
W6 O25 W7 139.0(7) . .
W6 O27 W4 138.1(8) . .
P1 O28 O31 55.1(8) . 2_556
P1 O28 O29 53.7(8) . 2_556
O31 O28 O29 90.2(10) 2_556 2_556
P1 O28 O28 54.1(6) . 2_556
O31 O28 O28 89.9(11) 2_556 2_556
O29 O28 O28 87.9(12) 2_556 2_556
P1 O28 W7 125.6(9) . 2_556
O31 O28 W7 70.6(8) 2_556 2_556
O29 O28 W7 132.7(10) 2_556 2_556
O28 O28 W7 132.8(14) 2_556 2_556
P1 O28 W4 124.0(9) . 2_556
O31 O28 W4 133.3(10) 2_556 2_556
O29 O28 W4 70.4(8) 2_556 2_556
O28 O28 W4 129.4(14) 2_556 2_556
W7 O28 W4 91.7(5) 2_556 2_556
P1 O28 W6 123.5(8) . .
O31 O28 W6 131.3(10) 2_556 .
O29 O28 W6 130.3(11) 2_556 .
O28 O28 W6 69.3(4) 2_556 .
W7 O28 W6 91.6(5) 2_556 .
W4 O28 W6 90.4(5) 2_556 .
P1 O29 O31 55.5(9) . 2_556
P1 O29 O30 56.0(8) . .
O31 O29 O30 92.6(12) 2_556 .
P1 O29 O28 54.4(8) . 2_556
O31 O29 O28 90.4(12) 2_556 2_556
O30 O29 O28 89.4(12) . 2_556
P1 O29 W5 125.1(11) . 2_556
O31 O29 W5 69.7(9) 2_556 2_556
O30 O29 W5 132.9(10) . 2_556
O28 O29 W5 132.0(10) 2_556 2_556
P1 O29 W2 125.2(9) . .
O31 O29 W2 133.0(10) 2_556 .
O30 O29 W2 69.2(8) . .
O28 O29 W2 130.3(11) 2_556 .
W5 O29 W2 91.2(6) 2_556 .
P1 O29 W4 123.1(9) . .
O31 O29 W4 130.0(10) 2_556 .
O30 O29 W4 130.0(11) . .
O28 O29 W4 68.7(8) 2_556 .
W5 O29 W4 91.0(6) 2_556 .
W2 O29 W4 91.1(6) . .
P1 O30 O29 53.6(8) . .
P1 O30 O31 53.7(7) . .
O29 O30 O31 89.3(10) . .
P1 O30 O30 54.2(5) . 2_556
O29 O30 O30 87.7(11) . 2_556
O31 O30 O30 89.1(11) . 2_556
P1 O30 W3 124.8(8) . .
O29 O30 W3 132.8(10) . .
O31 O30 W3 71.1(8) . .
O30 O30 W3 132.6(12) 2_556 .
P1 O30 W1 123.1(8) . .
O29 O30 W1 129.8(10) . .
O31 O30 W1 131.7(9) . .
O30 O30 W1 68.9(4) 2_556 .
W3 O30 W1 92.5(5) . .
P1 O30 W2 123.7(8) . .
O29 O30 W2 70.1(8) . .
O31 O30 W2 132.9(9) . .
O30 O30 W2 129.8(12) 2_556 .
W3 O30 W2 92.1(5) . .
W1 O30 W2 91.3(5) . .
P1 O31 O29 55.2(9) . 2_556
P1 O31 O28 55.6(8) . 2_556
O29 O31 O28 91.8(12) 2_556 2_556
P1 O31 O30 55.8(8) . .
O29 O31 O30 90.6(11) 2_556 .
O28 O31 O30 90.9(11) 2_556 .
P1 O31 W7 124.1(8) . .
O29 O31 W7 133.0(9) 2_556 .
O28 O31 W7 68.5(7) 2_556 .
O30 O31 W7 130.0(10) . .
P1 O31 W5 125.7(9) . .
O29 O31 W5 70.5(9) 2_556 .
O28 O31 W5 132.8(9) 2_556 .
O30 O31 W5 131.0(9) . .
W7 O31 W5 91.8(6) . .
P1 O31 W3 123.6(8) . .
O29 O31 W3 130.9(9) 2_556 .
O28 O31 W3 130.0(10) 2_556 .
O30 O31 W3 67.8(7) . .
W7 O31 W3 90.8(6) . .
W5 O31 W3 90.8(5) . .
W7 O32 W3 133.4(8) . .
W4 O33 W7 137.9(7) . .
C53 N3 C52 123.2(16) . .
C53 N3 C51 121.8(15) . .
C52 N3 C51 115.0(15) . .
C59 N5 C57 125(4) . .
C59 N5 C58 110(3) . .
C57 N5 C58 124(3) . .
C60 N6 C62 128(3) . .
C60 N6 C61 110(3) . .
C62 N6 C61 119(3) . .
O1 C48 O3 127.1(12) . .
O1 C48 C49 118.6(12) . .
O3 C48 C49 114.1(11) . .
N3 C51 H51A 109.5 . .
N3 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N3 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N3 C52 H52A 109.5 . .
N3 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N3 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O51 C53 N3 121.6(17) . .
O51 C53 H53A 119.2 . .
N3 C53 H53A 119.2 . .
N5 C57 H57A 109.5 . .
N5 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
N5 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N5 C58 H58A 109.5 . .
N5 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
N5 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N5 C59 O53 129(4) . .
N5 C59 H59A 115.3 . .
O53 C59 H59A 115.3 . .
N6 C60 H60A 109.5 . .
N6 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N6 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O54 C62 N6 122(5) . .
O54 C62 H62A 118.8 . .
N6 C62 H62A 118.8 . .
N6 C61 H61A 109.5 . .
N6 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N6 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.952(9) .
Cu1 O4 1.954(9) .
Cu1 O5 1.971(9) 2_455
Cu1 O1 1.981(8) 2_455
Cu1 O2 2.137(11) .
Cu1 Cu1 2.633(3) 2_455
Cu2 O7 1.934(9) 2
Cu2 O10 1.942(8) 2
Cu2 O9 1.968(9) .
Cu2 O8 1.968(8) .
Cu2 O6 2.142(10) .
Cu2 Cu2 2.633(3) 2
W1 O18 1.693(12) .
W1 O17 1.893(10) .
W1 O17 1.893(10) 2_556
W1 O20 1.904(10) .
W1 O20 1.904(10) 2_556
W1 O30 2.483(13) .
W1 O30 2.483(13) 2_556
W2 O14 1.700(9) .
W2 O15 1.873(10) .
W2 O16 1.885(10) .
W2 O17 1.895(10) .
W2 O13 1.905(11) .
W2 O30 2.491(16) .
W2 O29 2.505(18) .
W3 O19 1.683(9) .
W3 O21 1.901(11) .
W3 O20 1.906(11) .
W3 O16 1.919(10) .
W3 O32 1.927(10) .
W3 O30 2.458(16) .
W3 O31 2.511(16) .
W4 O12 1.696(10) .
W4 O33 1.880(12) .
W4 O27 1.903(12) .
W4 O15 1.928(10) .
W4 O11 1.933(12) .
W4 O28 2.492(17) 2_556
W4 O29 2.519(18) .
W5 O22 1.692(11) .
W5 O23 1.887(12) .
W5 O11 1.889(12) 2_556
W5 O13 1.906(11) 2_556
W5 O21 1.910(11) .
W5 O31 2.475(17) .
W5 O29 2.488(19) 2_556
W6 O26 1.707(19) .
W6 O25 1.872(11) .
W6 O25 1.872(11) 2_556
W6 O27 1.885(13) .
W6 O27 1.885(13) 2_556
W6 O28 2.492(15) .
W6 O28 2.492(14) 2_556
W7 O24 1.680(11) .
W7 O25 1.887(11) .
W7 O33 1.896(12) .
W7 O23 1.908(13) .
W7 O32 1.921(10) .
W7 O28 2.419(17) 2_556
W7 O31 2.452(15) .
P1 O29 1.49(2) 2_556
P1 O29 1.49(2) .
P1 O31 1.490(18) .
P1 O31 1.490(18) 2_556
P1 O28 1.500(16) 2_556
P1 O28 1.500(16) .
P1 O30 1.529(16) 2_556
P1 O30 1.529(16) .
C1 O10 1.230(14) .
C1 O9 1.277(14) .
C1 C2 1.493(16) .
C2 C3 1.402(17) .
C2 C7 1.410(17) .
C3 C4 1.383(17) .
C3 H3A 0.9300 .
C4 C5 1.392(18) .
C4 H4A 0.9300 .
C5 C6 1.356(18) .
C5 C8 1.487(17) .
C6 C7 1.371(18) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C13 1.410(18) .
C8 C9 1.422(18) .
C9 C10 1.389(17) .
C9 H9A 0.9300 .
C10 C11 1.406(17) .
C10 C14 1.449(18) .
C11 C12 1.369(18) .
C11 H11A 0.9300 .
C12 C13 1.405(17) .
C12 C18 1.557(18) .
C13 H13A 0.9300 .
C14 C15 1.398(17) .
C14 C17 1.455(19) .
C15 C16 1.386(18) .
C15 H15A 0.9300 .
C16 C49 1.369(18) 1_665
C16 H16A 0.9300 .
C17 C50 1.442(19) 1_665
C17 H17A 0.9300 .
C18 N2 1.414(19) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.430(10) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 N2 1.390(10) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.42(3) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 N2 1.416(9) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O8 1.233(15) .
C23 O7 1.288(16) .
C23 C24 1.514(17) .
C24 C25 1.37(2) .
C24 C27 1.400(19) .
C25 C26 1.370(19) .
C25 H25A 0.9300 .
C26 C29 1.36(2) .
C26 H26A 0.9300 .
C27 C28 1.382(18) .
C27 H27A 0.9300 .
C28 C29 1.39(2) .
C28 H28A 0.9300 .
C29 C30 1.522(18) .
C30 C31 1.38(2) .
C30 C35 1.413(19) .
C31 C32 1.40(2) .
C31 H31A 0.9300 .
C32 C33 1.38(2) .
C32 C36 1.50(2) .
C33 C34 1.35(2) .
C33 H33A 0.9300 .
C34 C35 1.409(18) .
C34 C41 1.49(2) .
C35 H35A 0.9300 .
C36 N1 1.55(3) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 N1 1.400(10) .
C37 C38 1.446(10) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 N1 1.408(10) .
C39 C40 1.444(10) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C42 1.34(2) .
C41 C46 1.41(2) .
C42 C43 1.37(2) .
C42 H42A 0.9300 .
C43 C44 1.40(2) .
C43 H43A 0.9300 .
C44 C45 1.36(2) .
C44 C47 1.510(18) .
C45 C46 1.38(2) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
C47 O4 1.262(18) .
C47 O5 1.275(18) .
C49 C16 1.369(18) 1_445
C49 C50 1.405(18) .
C49 C48 1.513(17) .
C50 C17 1.442(19) 1_445
C50 H50A 0.9300 .
O1 C48 1.232(15) .
O1 Cu1 1.981(8) 2_455
O2 H2A 0.8500 .
O2 H2B 0.8501 .
O3 C48 1.288(15) .
O5 Cu1 1.971(9) 2_455
O6 H1O6 0.8501 .
O6 H2O6 0.8504 .
O7 Cu2 1.934(9) 2
O10 Cu2 1.942(8) 2
O11 W5 1.889(12) 2_556
O13 W5 1.906(11) 2_556
O28 O31 1.70(2) 2_556
O28 O29 1.75(2) 2_556
O28 O28 1.76(3) 2_556
O28 W7 2.419(16) 2_556
O28 W4 2.492(17) 2_556
O29 O31 1.69(2) 2_556
O29 O30 1.74(2) .
O29 O28 1.75(2) 2_556
O29 W5 2.488(19) 2_556
O30 O31 1.74(2) .
O30 O30 1.79(3) 2_556
O31 O29 1.69(2) 2_556
O31 O28 1.70(2) 2_556
N3 C53 1.35(2) .
N3 C52 1.45(2) .
N3 C51 1.48(2) .
N5 C59 1.30(4) .
N5 C57 1.35(3) .
N5 C58 1.63(4) .
N6 C60 1.38(3) .
N6 C62 1.39(5) .
N6 C61 1.43(4) .
O51 C53 1.279(19) .
O53 C59 1.31(4) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 H53A 0.9300 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9300 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C62 O54 1.208(10) .
C62 H62A 0.9300 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
