#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/40/7114083.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_7114083
loop_
_publ_author_name
'Inman, Chad'
'Knaust, Jacqueline M.'
'Keller, Steven W.'
_publ_section_title
;
 A polyoxometallate-templated coordination polymer: synthesis and crystal
 structure of [Cu3(4,4′-bipy)5(MeCN)2]PW12O40·2C6H5CN
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              156
_journal_paper_doi               10.1039/b107305b
_journal_year                    2002
_chemical_formula_sum            'C68 H56 Cu3 N14 O40 P W12'
_chemical_formula_weight         4137.06
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 130.9800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   51.552(2)
_cell_length_b                   14.1894(6)
_cell_length_c                   34.4299(15)
_cell_measurement_reflns_used    14064
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.0825
_cell_measurement_theta_min      2.2825
_cell_volume                     19013.3(14)
_computing_cell_refinement       'Smart (Bruker 1998)'
_computing_data_collection       'Smart (Bruker 1998)'
_computing_data_reduction        'Saint (Bruker 1998)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            67086
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    15.210
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.472479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Data were collected for decay and absorption using the program SADABS
based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            'deep yellow/orange'
_exptl_crystal_density_diffrn    2.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular columns'
_exptl_crystal_F_000             14760
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .1
_refine_diff_density_max         3.051
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.290
_refine_ls_extinction_coef       0.0000021(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1161
_refine_ls_number_reflns         20810
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          7.358
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0596P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                13123
_reflns_number_total             20810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107305b.txt
_cod_data_source_block           u:\keller~1\chad\ci69b\work\ci69b
_cod_depositor_comments
;
The following automatic conversions were performed:
'__diffrn_measurement_device_type' tag replaced with
'_diffrn_measurement_device_type'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        19013.4(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7114083
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.098178(15) 0.56191(4) 0.75741(2) 0.03345(15) Uani 1 1 d . . .
Cu1 Cu -0.13710(6) 1.08683(15) 0.11473(8) 0.0563(6) Uani 1 1 d . . .
P1 P 0.15869(8) 0.4204(2) 0.76470(11) 0.0162(6) Uani 1 1 d . . .
O1 O 0.0670(3) 0.6085(8) 0.7548(4) 0.049(3) Uani 1 1 d . . .
N1 N -0.1509(4) 1.0835(8) 0.1558(5) 0.044(3) Uani 1 1 d . . .
C1 C -0.1568(4) 1.0763(11) 0.1820(6) 0.041(4) Uani 1 1 d . . .
W2 W 0.179373(16) 0.64687(4) 0.82233(2) 0.03082(14) Uani 1 1 d . . .
Cu2 Cu 0.07653(6) 0.75449(16) 0.48262(7) 0.0687(8) Uani 1 1 d . . .
O2 O 0.0927(2) 0.6310(7) 0.7042(3) 0.038(2) Uani 1 1 d . . .
N2 N -0.1297(4) 1.2080(10) 0.0953(5) 0.059(4) Uani 1 1 d . . .
C2 C -0.1636(5) 1.0681(12) 0.2168(7) 0.062(5) Uani 1 1 d . . .
H2A H -0.1536 1.0094 0.2365 0.092 Uiso 1 1 calc R . .
H2B H -0.1884 1.0676 0.1969 0.092 Uiso 1 1 calc R . .
H2C H -0.1533 1.1218 0.2405 0.092 Uiso 1 1 calc R . .
W3 W 0.132899(15) 0.34004(4) 0.83261(2) 0.03084(14) Uani 1 1 d . . .
Cu3 Cu 0.28705(5) 0.92950(12) 0.89588(6) 0.0350(4) Uani 1 1 d . . .
O3 O 0.0754(2) 0.4580(7) 0.7082(3) 0.036(2) Uani 1 1 d . . .
N3 N -0.1655(4) 0.9899(9) 0.0577(5) 0.046(3) Uani 1 1 d . . .
C3 C -0.1415(5) 1.2911(13) 0.0984(7) 0.066(6) Uani 1 1 d . . .
H3 H -0.1543 1.2905 0.1093 0.079 Uiso 1 1 calc R . .
W4 W 0.073688(15) 0.33154(5) 0.69072(2) 0.03818(16) Uani 1 1 d . . .
O4 O 0.1169(2) 0.4668(7) 0.8083(3) 0.036(2) Uani 1 1 d . . .
N4 N -0.0881(5) 1.0203(15) 0.1709(6) 0.091(6) Uani 1 1 d . A .
C4 C -0.1352(5) 1.3780(13) 0.0859(6) 0.061(5) Uani 1 1 d . . .
H4 H -0.1424 1.4353 0.0905 0.074 Uiso 1 1 calc R . .
W5 W 0.123081(15) 0.63291(4) 0.69098(2) 0.03016(14) Uani 1 1 d . . .
O5 O 0.1356(2) 0.6424(6) 0.8058(3) 0.035(2) Uani 1 1 d . . .
N5 N 0.0440(4) 0.6761(11) 0.4857(5) 0.067(5) Uani 1 1 d . A .
C5 C -0.1182(5) 1.3790(12) 0.0668(6) 0.055(5) Uani 1 1 d . . .
W6 W 0.214123(15) 0.43044(4) 0.901176(19) 0.02865(14) Uani 1 1 d . . .
O6 O 0.1457(2) 0.5209(6) 0.7609(3) 0.028(2) Uani 1 1 d . . .
N6 N 0.0967(4) 0.6367(10) 0.4717(5) 0.067(5) Uani 1 1 d . A .
C6 C -0.1088(5) 1.2938(13) 0.0612(7) 0.070(6) Uani 1 1 d . . .
H6 H -0.0979 1.2912 0.0473 0.085 Uiso 1 1 calc R . .
W7 W 0.101331(15) 0.40009(4) 0.62767(2) 0.03250(15) Uani 1 1 d . . .
O7 O 0.1966(3) 0.7431(7) 0.8596(4) 0.046(3) Uani 1 1 d . . .
N7 N 0.1154(3) 0.8004(10) 0.5547(5) 0.051(4) Uani 1 1 d . A .
C7 C -0.1147(5) 1.2124(13) 0.0751(8) 0.069(6) Uani 1 1 d . . .
H7 H -0.1077 1.1550 0.0702 0.083 Uiso 1 1 calc R . .
W8 W 0.244083(15) 0.50507(4) 0.83326(2) 0.02973(14) Uani 1 1 d . . .
O8 O 0.1552(2) 0.6982(6) 0.7554(3) 0.031(2) Uani 1 1 d . . .
N8 N 0.2464(3) 0.9151(7) 0.8183(4) 0.030(3) Uani 1 1 d . . .
C8 C -0.1622(5) 0.9793(12) 0.0216(6) 0.060(5) Uani 1 1 d . . .
H8 H -0.1520 1.0285 0.0168 0.071 Uiso 1 1 calc R . .
W9 W 0.194048(15) 0.21469(4) 0.84303(2) 0.02738(13) Uani 1 1 d . . .
O9 O 0.1940(2) 0.5492(6) 0.8714(3) 0.029(2) Uani 1 1 d . . .
N9 N 0.2962(3) 1.0560(8) 0.9272(4) 0.032(3) Uani 1 1 d . . .
C9 C -0.1736(5) 0.8967(11) -0.0088(6) 0.055(5) Uani 1 1 d . . .
H9 H -0.1733 0.8935 -0.0361 0.066 Uiso 1 1 calc R . .
W10 W 0.133284(16) 0.19857(4) 0.70107(2) 0.03071(14) Uani 1 1 d . . .
O10 O 0.2145(2) 0.6019(6) 0.8234(3) 0.032(2) Uani 1 1 d . . .
N10 N 0.2705(3) 0.8549(8) 0.9287(4) 0.035(3) Uani 1 1 d . . .
C10 C -0.1850(4) 0.8217(10) 0.0011(5) 0.032(3) Uani 1 1 d . . .
W11 W 0.188756(15) 0.49671(4) 0.70156(2) 0.02788(14) Uani 1 1 d . . .
O11 O 0.1134(2) 0.3087(7) 0.8555(4) 0.039(2) Uani 1 1 d . . .
N11 N 0.3199(3) 0.8392(8) 0.9050(5) 0.038(3) Uani 1 1 d . . .
C11 C -0.1890(4) 0.8356(10) 0.0373(5) 0.036(4) Uani 1 1 d . . .
H11 H -0.1989 0.7876 0.0432 0.043 Uiso 1 1 calc R . .
W12 W 0.220748(14) 0.29280(4) 0.77105(2) 0.02592(13) Uani 1 1 d . . .
O12 O 0.1747(2) 0.3955(7) 0.8922(3) 0.035(2) Uani 1 1 d . . .
C12 C -0.1784(4) 0.9196(10) 0.0646(5) 0.035(4) Uani 1 1 d . . .
H12 H -0.1808 0.9263 0.0896 0.042 Uiso 1 1 calc R . .
O13 O 0.1591(2) 0.2284(7) 0.8484(3) 0.034(2) Uani 1 1 d . . .
C13 C -0.0882(7) 0.9289(16) 0.1865(9) 0.100(8) Uani 1 1 d . . .
H13 H -0.1081 0.8908 0.1639 0.120 Uiso 1 1 calc R . .
O14 O 0.1005(2) 0.3046(6) 0.7629(3) 0.034(2) Uani 1 1 d . . .
C14 C -0.0605(7) 0.893(2) 0.2334(8) 0.137(13) Uani 1 1 d . A .
H14 H -0.0617 0.8307 0.2421 0.164 Uiso 1 1 calc R . .
O15 O 0.1697(2) 0.3735(6) 0.8128(3) 0.024(2) Uani 1 1 d . . .
C15 C -0.0305(6) 0.9454(16) 0.2688(8) 0.085(7) Uani 1 1 d . . .
O16 O 0.0337(3) 0.2977(8) 0.6654(4) 0.058(3) Uani 1 1 d . . .
C16 C -0.0313(7) 1.0417(18) 0.2514(12) 0.123(11) Uani 1 1 d . A .
H16 H -0.0120 1.0817 0.2738 0.148 Uiso 1 1 calc R . .
O17 O 0.0918(3) 0.2147(7) 0.6876(4) 0.043(3) Uani 1 1 d . . .
C17 C -0.0589(6) 1.0744(17) 0.2042(9) 0.093(8) Uani 1 1 d . . .
H17 H -0.0581 1.1358 0.1940 0.112 Uiso 1 1 calc R A .
O18 O 0.0671(2) 0.3695(7) 0.6320(3) 0.042(3) Uani 1 1 d . . .
C18 C 0.0222(5) 0.6105(16) 0.4498(7) 0.079(7) Uani 1 1 d . . .
H18 H 0.0182 0.6130 0.4187 0.095 Uiso 1 1 calc R A .
O19 O 0.1298(2) 0.3626(6) 0.7175(3) 0.026(2) Uani 1 1 d . . .
C19 C 0.0064(5) 0.5452(15) 0.4528(6) 0.073(7) Uani 1 1 d . A .
H19 H -0.0073 0.5014 0.4254 0.087 Uiso 1 1 calc R . .
O20 O 0.1071(3) 0.7243(7) 0.6487(3) 0.044(3) Uani 1 1 d . . .
C20 C 0.0087(4) 0.5368(13) 0.4967(6) 0.073(7) Uani 1 1 d . . .
O21 O 0.1619(2) 0.5907(6) 0.6997(3) 0.029(2) Uani 1 1 d . . .
C21 C 0.0314(5) 0.6060(15) 0.5352(7) 0.069(6) Uani 1 1 d . A .
H21 H 0.0356 0.6063 0.5666 0.083 Uiso 1 1 calc R . .
O22 O 0.1005(2) 0.5247(6) 0.6477(3) 0.032(2) Uani 1 1 d . . .
C22 C 0.0472(5) 0.6723(15) 0.5272(8) 0.074(6) Uani 1 1 d . . .
H22 H 0.0613 0.7183 0.5532 0.089 Uiso 1 1 calc R A .
O23 O 0.2435(2) 0.4564(7) 0.9652(3) 0.041(3) Uani 1 1 d . . .
C23 C 0.0997(6) 0.6336(14) 0.4360(8) 0.083(7) Uani 1 1 d . . .
H23 H 0.0966 0.6901 0.4185 0.100 Uiso 1 1 calc R A .
O24 O 0.2390(2) 0.4510(6) 0.8775(3) 0.029(2) Uani 1 1 d . . .
C24 C 0.1073(5) 0.5513(13) 0.4234(7) 0.062(5) Uani 1 1 d . A .
H24 H 0.1092 0.5516 0.3978 0.075 Uiso 1 1 calc R . .
O25 O 0.2213(2) 0.2975(6) 0.8997(3) 0.032(2) Uani 1 1 d . . .
C25 C 0.1118(4) 0.4713(11) 0.4479(6) 0.044(4) Uani 1 1 d . . .
O26 O 0.0776(3) 0.4109(7) 0.5628(3) 0.045(3) Uani 1 1 d . . .
C26 C 0.1085(4) 0.4737(12) 0.4848(6) 0.050(4) Uani 1 1 d . A .
H26 H 0.1120 0.4175 0.5028 0.060 Uiso 1 1 calc R . .
O27 O 0.1466(2) 0.4284(6) 0.6555(3) 0.034(2) Uani 1 1 d . . .
C27 C 0.1002(4) 0.5543(11) 0.4958(6) 0.051(5) Uani 1 1 d . . .
H27 H 0.0969 0.5538 0.5199 0.061 Uiso 1 1 calc R A .
O28 O 0.1122(2) 0.2694(7) 0.6387(3) 0.037(2) Uani 1 1 d . . .
C28 C 0.1411(4) 0.7445(11) 0.5856(5) 0.037(4) Uani 1 1 d . . .
H28 H 0.1420 0.6862 0.5730 0.045 Uiso 1 1 calc R A .
O29 O 0.2836(2) 0.5565(7) 0.8742(4) 0.040(3) Uani 1 1 d . . .
C29 C 0.1680(4) 0.7683(11) 0.6381(5) 0.033(3) Uani 1 1 d . A .
H29 H 0.1869 0.7267 0.6599 0.040 Uiso 1 1 calc R . .
O30 O 0.2284(2) 0.5403(7) 0.7663(3) 0.035(2) Uani 1 1 d . . .
C30 C 0.1668(4) 0.8528(10) 0.6582(5) 0.032(3) Uani 1 1 d . . .
O31 O 0.2535(2) 0.3830(6) 0.8215(3) 0.030(2) Uani 1 1 d . . .
C31 C 0.1396(4) 0.9098(11) 0.6241(5) 0.050(5) Uani 1 1 d . A .
H31 H 0.1380 0.9691 0.6353 0.060 Uiso 1 1 calc R . .
O32 O 0.1895(2) 0.4252(6) 0.7670(3) 0.025(2) Uani 1 1 d . . .
C32 C 0.1140(4) 0.8827(12) 0.5731(6) 0.052(4) Uani 1 1 d . . .
H32 H 0.0949 0.9233 0.5504 0.062 Uiso 1 1 calc R A .
O33 O 0.2104(2) 0.1072(6) 0.8706(3) 0.035(2) Uani 1 1 d . . .
C33 C 0.2304(3) 0.9839(10) 0.7832(5) 0.031(3) Uani 1 1 d . A .
H33 H 0.2371 1.0473 0.7944 0.037 Uiso 1 1 calc R . .
O34 O 0.1579(2) 0.1819(6) 0.7725(3) 0.029(2) Uani 1 1 d . . .
C34 C 0.2047(4) 0.9664(10) 0.7314(5) 0.035(4) Uani 1 1 d . . .
H34 H 0.1941 1.0177 0.7080 0.043 Uiso 1 1 calc R A .
O35 O 0.2182(2) 0.2490(6) 0.8214(3) 0.030(2) Uani 1 1 d . . .
C35 C 0.1939(4) 0.8745(9) 0.7127(5) 0.028(3) Uani 1 1 d . A .
O36 O 0.1291(3) 0.0861(7) 0.6803(4) 0.041(3) Uani 1 1 d . . .
C36 C 0.2100(3) 0.8036(9) 0.7500(5) 0.028(3) Uani 1 1 d . . .
H36 H 0.2028 0.7400 0.7399 0.033 Uiso 1 1 calc R A .
O37 O 0.1766(2) 0.2391(6) 0.7228(3) 0.029(2) Uani 1 1 d . . .
C37 C 0.2362(4) 0.8250(10) 0.8016(5) 0.034(3) Uani 1 1 d . A .
H37 H 0.2473 0.7751 0.8260 0.041 Uiso 1 1 calc R . .
O38 O 0.1942(3) 0.5400(7) 0.6615(4) 0.042(3) Uani 1 1 d . . .
C38 C 0.3058(4) 1.0661(11) 0.9746(5) 0.050(5) Uani 1 1 d . . .
H38 H 0.3094 1.0100 0.9927 0.060 Uiso 1 1 calc R . .
O39 O 0.2116(2) 0.3771(6) 0.7202(3) 0.030(2) Uani 1 1 d . . .
C39 C 0.3104(4) 1.1466(10) 0.9975(5) 0.041(4) Uani 1 1 d . . .
H39 H 0.3163 1.1466 1.0301 0.049 Uiso 1 1 calc R . .
O40 O 0.2470(2) 0.2110(6) 0.7758(3) 0.035(2) Uani 1 1 d . . .
C40 C 0.3066(3) 1.2320(9) 0.9741(5) 0.030(3) Uani 1 1 d . . .
C41 C 0.2954(4) 1.2265(10) 0.9252(5) 0.036(4) Uani 1 1 d . . .
H41 H 0.2901 1.2819 0.9058 0.044 Uiso 1 1 calc R . .
C42 C 0.2919(3) 1.1388(10) 0.9052(4) 0.029(3) Uani 1 1 d . . .
H42 H 0.2858 1.1371 0.8725 0.034 Uiso 1 1 calc R . .
C43 C 0.2813(4) 0.7676(11) 0.9491(6) 0.049(4) Uani 1 1 d . . .
H43 H 0.2945 0.7335 0.9436 0.058 Uiso 1 1 calc R . .
C44 C 0.2744(4) 0.7252(12) 0.9771(7) 0.055(5) Uani 1 1 d . . .
H44 H 0.2833 0.6643 0.9913 0.066 Uiso 1 1 calc R . .
C45 C 0.2538(4) 0.7728(10) 0.9850(5) 0.032(3) Uani 1 1 d . . .
C46 C 0.2420(4) 0.8597(10) 0.9627(5) 0.035(4) Uani 1 1 d . . .
H46 H 0.2275 0.8943 0.9654 0.042 Uiso 1 1 calc R . .
C47 C 0.2512(4) 0.8978(9) 0.9359(5) 0.040(4) Uani 1 1 d . . .
H47 H 0.2430 0.9591 0.9218 0.048 Uiso 1 1 calc R . .
C48 C 0.3308(4) 0.7753(13) 0.9013(6) 0.048(4) Uani 1 1 d . . .
C49 C 0.3429(6) 0.6902(13) 0.8939(9) 0.081(7) Uani 1 1 d . . .
H49A H 0.3232 0.6497 0.8685 0.121 Uiso 1 1 calc R . .
H49B H 0.3587 0.6564 0.9266 0.121 Uiso 1 1 calc R . .
H49C H 0.3548 0.7074 0.8816 0.121 Uiso 1 1 calc R . .
N1D N 0.0463(8) 0.8369(19) 0.4242(8) 0.141(15) Uani 0.632(19) 1 d PGU A 1
C2D C 0.0121(9) 0.841(2) 0.4024(11) 0.162(15) Uani 0.632(19) 1 d PGU A 1
H2D H 0.0057 0.8168 0.4207 0.195 Uiso 0.632(19) 1 calc PR A 1
C3D C -0.0125(6) 0.880(3) 0.3538(12) 0.184(17) Uani 0.632(19) 1 d PGU A 1
H3D H -0.0358 0.8828 0.3390 0.220 Uiso 0.632(19) 1 calc PR A 1
C4D C -0.0030(7) 0.915(2) 0.3271(9) 0.191(19) Uani 0.632(19) 1 d PGU A 1
C5D C 0.0311(8) 0.911(3) 0.3488(11) 0.182(18) Uani 0.632(19) 1 d PGU A 1
H5D H 0.0376 0.9356 0.3305 0.218 Uiso 0.632(19) 1 calc PR A 1
C6D C 0.0558(6) 0.872(2) 0.3974(11) 0.166(17) Uani 0.632(19) 1 d PGU A 1
H6D H 0.0791 0.8695 0.4122 0.199 Uiso 0.632(19) 1 calc PR A 1
N1D' N 0.0520(5) 0.8366(17) 0.4155(7) 0.061(13) Uani 0.368(19) 1 d PGU A 2
C2D' C 0.0414(7) 0.9293(15) 0.4105(8) 0.093(19) Uani 0.368(19) 1 d PGU A 2
H2D' H 0.0511 0.9662 0.4403 0.112 Uiso 0.368(19) 1 calc PR A 2
C3D' C 0.0168(7) 0.9682(13) 0.3618(9) 0.061(14) Uani 0.368(19) 1 d PGU A 2
H3D' H 0.0096 1.0316 0.3584 0.074 Uiso 0.368(19) 1 calc PR A 2
C4D' C 0.0026(6) 0.9143(16) 0.3183(7) 0.053(12) Uani 0.368(19) 1 d PGU A 2
C5D' C 0.0132(7) 0.8216(15) 0.3233(8) 0.040(9) Uani 0.368(19) 1 d PGU A 2
H5D' H 0.0035 0.7848 0.2936 0.048 Uiso 0.368(19) 1 calc PR A 2
C6D' C 0.0378(7) 0.7828(15) 0.3720(9) 0.061(13) Uani 0.368(19) 1 d PGU A 2
H6D' H 0.0450 0.7194 0.3754 0.073 Uiso 0.368(19) 1 calc PR A 2
N1S N -0.0222(6) 0.5724(17) 0.6400(8) 0.23(3) Uiso 0.50 1 d PGD A -1
C2S C -0.0176(6) 0.5023(17) 0.6686(8) 0.120(19) Uiso 0.50 1 d PGD A -1
C3S C -0.0105(5) 0.4305(13) 0.7059(7) 0.117(18) Uiso 0.50 1 d PGD A -1
C4S C 0.0229(5) 0.3979(13) 0.7433(7) 0.042(8) Uiso 0.50 1 d PGD A -1
H4S H 0.0393 0.4072 0.7393 0.051 Uiso 0.50 1 calc PR A -1
C5S C 0.0324(6) 0.3517(15) 0.7865(7) 0.110(17) Uiso 0.50 1 d PGD A -1
H5S H 0.0552 0.3294 0.8121 0.132 Uiso 0.50 1 calc PR A -1
C6S C 0.0084(7) 0.3380(13) 0.7924(8) 0.088(14) Uiso 0.50 1 d PGD A -1
H6S H 0.0149 0.3064 0.8220 0.105 Uiso 0.50 1 calc PR A -1
C7S C -0.0250(7) 0.3707(17) 0.7550(11) 0.57(14) Uiso 0.50 1 d PGD A -1
H7S H -0.0414 0.3614 0.7590 0.685 Uiso 0.50 1 calc PR A -1
C8S C -0.0345(6) 0.4169(18) 0.7118(10) 0.14(2) Uiso 0.50 1 d PGD A -1
H8S H -0.0574 0.4392 0.6862 0.173 Uiso 0.50 1 calc PR A -1
N9S N 0.0234(11) 1.338(2) 0.4228(14) 0.75(8) Uiso 1 1 d GD . .
C10S C 0.0025(10) 1.278(2) 0.3961(13) 0.48(6) Uiso 1 1 d GD . .
C11S C -0.0245(10) 1.201(2) 0.3661(12) 2.0(4) Uiso 1 1 d GD . .
C12S C -0.0401(10) 1.186(3) 0.3149(12) 0.43(4) Uiso 1 1 d GD . .
H12S H -0.0328 1.2210 0.3001 0.518 Uiso 1 1 calc R . .
C13S C -0.0664(10) 1.120(3) 0.2855(11) 0.37(4) Uiso 1 1 d GD . .
H13S H -0.0770 1.1103 0.2506 0.447 Uiso 1 1 calc R . .
C14S C -0.0770(9) 1.069(3) 0.3073(13) 0.34(3) Uiso 1 1 d GD . .
H14S H -0.0950 1.0240 0.2872 0.408 Uiso 1 1 calc R . .
C15S C -0.0615(8) 1.084(2) 0.3584(13) 0.31(3) Uiso 1 1 d GD . .
H15S H -0.0688 1.0485 0.3732 0.372 Uiso 1 1 calc R . .
C16S C -0.0352(9) 1.149(2) 0.3878(11) 0.30(3) Uiso 1 1 d GD . .
H16S H -0.0245 1.1593 0.4227 0.357 Uiso 1 1 calc R . .
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_3
O1 W1 O5 101.3(5) .
O1 W1 O4 102.6(5) .
O5 W1 O4 90.5(4) .
O1 W1 O2 102.1(4) .
O5 W1 O2 87.7(4) .
O4 W1 O2 155.1(4) .
O1 W1 O3 103.8(5) .
O5 W1 O3 154.9(4) .
O4 W1 O3 85.2(4) .
O2 W1 O3 86.0(4) .
O1 W1 O6 170.7(4) .
O5 W1 O6 72.0(3) .
O4 W1 O6 84.2(3) .
O2 W1 O6 71.6(3) .
O3 W1 O6 82.9(3) .
N1 Cu1 N2 120.7(5) .
N1 Cu1 N3 108.0(5) .
N2 Cu1 N3 116.1(5) .
N1 Cu1 N4 96.3(6) .
N2 Cu1 N4 108.3(8) .
N3 Cu1 N4 104.5(7) .
O15 P1 O19 109.3(5) .
O15 P1 O32 109.3(5) .
O19 P1 O32 109.3(5) .
O15 P1 O6 109.3(5) .
O19 P1 O6 109.8(5) .
O32 P1 O6 109.8(5) .
C1 N1 Cu1 174.4(14) .
N1 C1 C2 179(2) .
O7 W2 O10 103.8(4) .
O7 W2 O8 102.3(4) .
O10 W2 O8 90.7(4) .
O7 W2 O9 102.1(4) .
O10 W2 O9 85.4(4) .
O8 W2 O9 155.5(4) .
O7 W2 O5 100.6(4) .
O10 W2 O5 155.5(4) .
O8 W2 O5 86.8(4) .
O9 W2 O5 86.8(4) .
O7 W2 O6 170.8(4) .
O10 W2 O6 84.0(3) .
O8 W2 O6 72.5(3) .
O9 W2 O6 83.1(3) .
O5 W2 O6 71.9(3) .
N1D Cu2 N7 123.9(9) .
N1D Cu2 N5 104.5(11) .
N7 Cu2 N5 107.1(6) .
N1D Cu2 N6 116.5(11) .
N7 Cu2 N6 105.3(5) .
N5 Cu2 N6 95.3(6) .
N1D Cu2 N1D' 14.4(13) .
N7 Cu2 N1D' 124.5(8) .
N5 Cu2 N1D' 115.3(6) .
N6 Cu2 N1D' 104.6(8) .
W5 O2 W1 127.3(5) .
C7 N2 C3 116.2(15) .
C7 N2 Cu1 121.6(12) .
C3 N2 Cu1 122.0(11) .
O11 W3 O14 102.8(4) .
O11 W3 O12 101.7(4) .
O14 W3 O12 155.4(4) .
O11 W3 O13 100.1(4) .
O14 W3 O13 90.7(4) .
O12 W3 O13 87.0(4) .
O11 W3 O4 103.4(4) .
O14 W3 O4 85.7(4) .
O12 W3 O4 86.7(4) .
O13 W3 O4 156.4(4) .
O11 W3 O15 170.4(4) .
O14 W3 O15 84.2(3) .
O12 W3 O15 71.7(3) .
O13 W3 O15 73.0(3) .
O4 W3 O15 83.5(3) .
N11 Cu3 N9 128.7(5) .
N11 Cu3 N8 100.4(5) .
N9 Cu3 N8 118.2(4) .
N11 Cu3 N10 101.2(5) .
N9 Cu3 N10 101.6(5) .
N8 Cu3 N10 102.8(4) .
W4 O3 W1 151.1(5) .
C12 N3 C8 117.7(13) .
C12 N3 Cu1 118.2(9) .
C8 N3 Cu1 120.8(11) .
N2 C3 C4 121.7(16) .
O16 W4 O3 102.7(5) .
O16 W4 O18 103.0(5) .
O3 W4 O18 90.5(4) .
O16 W4 O14 102.0(5) .
O3 W4 O14 86.1(4) .
O18 W4 O14 154.9(4) .
O16 W4 O17 101.3(5) .
O3 W4 O17 155.8(4) .
O18 W4 O17 86.5(4) .
O14 W4 O17 86.4(4) .
O16 W4 O19 171.0(4) .
O3 W4 O19 85.0(4) .
O18 W4 O19 71.9(3) .
O14 W4 O19 83.0(3) .
O17 W4 O19 71.3(4) .
W1 O4 W3 151.5(5) .
C17 N4 C13 118.1(19) .
C17 N4 Cu1 120.1(16) .
C13 N4 Cu1 116.8(16) .
C5 C4 C3 119.6(17) .
O20 W5 O2 101.7(4) .
O20 W5 O22 103.8(4) .
O2 W5 O22 90.0(4) .
O20 W5 O21 104.1(4) .
O2 W5 O21 154.3(4) .
O22 W5 O21 84.8(4) .
O20 W5 O8 100.7(4) .
O2 W5 O8 87.2(4) .
O22 W5 O8 155.3(4) .
O21 W5 O8 87.1(4) .
O20 W5 O6 170.0(4) .
O2 W5 O6 72.0(3) .
O22 W5 O6 84.2(3) .
O21 W5 O6 82.4(3) .
O8 W5 O6 71.6(3) .
W1 O5 W2 126.6(4) .
C22 N5 C18 114(2) .
C22 N5 Cu2 122.8(14) .
C18 N5 Cu2 122.4(15) .
C6 C5 C4 116.7(17) .
C6 C5 C25 122.9(16) 2_565
C4 C5 C25 120.4(16) 2_565
O23 W6 O9 102.4(4) .
O23 W6 O12 102.3(4) .
O9 W6 O12 89.8(4) .
O23 W6 O25 102.8(4) .
O9 W6 O25 154.7(4) .
O12 W6 O25 86.9(4) .
O23 W6 O24 103.9(4) .
O9 W6 O24 85.2(4) .
O12 W6 O24 153.8(4) .
O25 W6 O24 86.8(4) .
O23 W6 O15 171.7(4) .
O9 W6 O15 83.5(3) .
O12 W6 O15 71.6(3) .
O25 W6 O15 71.6(3) .
O24 W6 O15 82.3(3) .
P1 O6 W2 125.8(5) .
P1 O6 W1 126.0(5) .
W2 O6 W1 89.3(3) .
P1 O6 W5 125.8(5) .
W2 O6 W5 89.2(3) .
W1 O6 W5 88.9(3) .
C23 N6 C27 118.5(15) .
C23 N6 Cu2 123.6(13) .
C27 N6 Cu2 116.6(12) .
C7 C6 C5 121.3(17) .
O26 W7 O27 103.3(4) .
O26 W7 O28 102.2(4) .
O27 W7 O28 90.1(4) .
O26 W7 O22 102.9(4) .
O27 W7 O22 86.1(4) .
O28 W7 O22 154.8(3) .
O26 W7 O18 102.5(5) .
O27 W7 O18 154.2(4) .
O28 W7 O18 85.9(4) .
O22 W7 O18 86.7(4) .
O26 W7 O19 171.0(4) .
O27 W7 O19 83.6(3) .
O28 W7 O19 71.6(3) .
O22 W7 O19 83.3(3) .
O18 W7 O19 71.0(3) .
C28 N7 C32 119.0(13) .
C28 N7 Cu2 118.0(11) .
C32 N7 Cu2 122.6(11) .
N2 C7 C6 124.2(17) .
O29 W8 O24 103.5(4) .
O29 W8 O31 103.4(4) .
O24 W8 O31 89.5(4) .
O29 W8 O10 102.8(4) .
O24 W8 O10 85.2(4) .
O31 W8 O10 153.8(4) .
O29 W8 O30 102.2(4) .
O24 W8 O30 154.2(4) .
O31 W8 O30 87.0(4) .
O10 W8 O30 86.8(4) .
O29 W8 O32 171.8(4) .
O24 W8 O32 83.0(3) .
O31 W8 O32 71.3(3) .
O10 W8 O32 82.5(3) .
O30 W8 O32 71.6(3) .
W2 O8 W5 126.6(5) .
C33 N8 C37 117.8(12) .
C33 N8 Cu3 126.9(9) .
C37 N8 Cu3 115.2(9) .
N3 C8 C9 121.5(14) .
O33 W9 O35 103.8(4) .
O33 W9 O25 102.7(4) .
O35 W9 O25 90.5(4) .
O33 W9 O34 101.8(4) .
O35 W9 O34 84.7(4) .
O25 W9 O34 155.4(4) .
O33 W9 O13 100.8(4) .
O35 W9 O13 155.1(4) .
O25 W9 O13 87.0(4) .
O34 W9 O13 87.3(4) .
O33 W9 O15 171.5(3) .
O35 W9 O15 83.3(3) .
O25 W9 O15 72.2(3) .
O34 W9 O15 83.3(3) .
O13 W9 O15 72.4(3) .
W6 O9 W2 151.9(5) .
C42 N9 C38 112.3(11) .
C42 N9 Cu3 126.6(8) .
C38 N9 Cu3 120.9(9) .
C10 C9 C8 119.9(14) .
O36 W10 O17 101.6(5) .
O36 W10 O34 102.7(4) .
O17 W10 O34 91.1(4) .
O36 W10 O37 103.8(4) .
O17 W10 O37 154.5(4) .
O34 W10 O37 85.1(4) .
O36 W10 O28 101.3(4) .
O17 W10 O28 86.7(4) .
O34 W10 O28 155.9(4) .
O37 W10 O28 86.6(4) .
O36 W10 O19 170.7(4) .
O17 W10 O19 72.2(4) .
O34 W10 O19 84.6(3) .
O37 W10 O19 82.3(3) .
O28 W10 O19 71.8(3) .
W2 O10 W8 152.5(5) .
C47 N10 C43 115.4(12) .
C47 N10 Cu3 119.4(9) .
C43 N10 Cu3 124.7(10) .
C9 C10 C11 116.8(13) .
C9 C10 C40 120.9(12) 3_444
C11 C10 C40 122.2(13) 3_444
O38 W11 O30 102.3(5) .
O38 W11 O21 103.0(4) .
O30 W11 O21 90.7(4) .
O38 W11 O27 102.3(4) .
O30 W11 O27 155.3(4) .
O21 W11 O27 85.5(4) .
O38 W11 O39 101.6(4) .
O30 W11 O39 86.7(4) .
O21 W11 O39 155.3(4) .
O27 W11 O39 86.8(4) .
O38 W11 O32 171.7(4) .
O30 W11 O32 72.5(3) .
O21 W11 O32 83.8(3) .
O27 W11 O32 82.9(3) .
O39 W11 O32 72.0(3) .
C48 N11 Cu3 161.8(14) .
C12 C11 C10 120.0(13) .
O40 W12 O37 103.4(4) .
O40 W12 O39 102.6(4) .
O37 W12 O39 90.9(4) .
O40 W12 O31 101.3(4) .
O37 W12 O31 155.0(4) .
O39 W12 O31 87.3(4) .
O40 W12 O35 102.3(4) .
O37 W12 O35 84.7(4) .
O39 W12 O35 155.1(4) .
O31 W12 O35 86.5(4) .
O40 W12 O32 171.9(4) .
O37 W12 O32 83.6(3) .
O39 W12 O32 72.9(3) .
O31 W12 O32 72.0(3) .
O35 W12 O32 82.3(3) .
W6 O12 W3 127.5(5) .
N3 C12 C11 123.6(13) .
W3 O13 W9 125.7(5) .
C14 C13 N4 122(2) .
W3 O14 W4 151.1(5) .
C13 C14 C15 122(3) .
P1 O15 W3 126.2(5) .
P1 O15 W6 126.1(5) .
W3 O15 W6 89.0(2) .
P1 O15 W9 126.1(5) .
W3 O15 W9 88.8(3) .
W6 O15 W9 88.6(2) .
C14 C15 C16 114(2) .
C14 C15 C4D' 129(2) .
C16 C15 C4D' 116(2) .
C14 C15 C4D 122(2) .
C16 C15 C4D 122(2) .
C4D' C15 C4D 20.0(16) .
C17 C16 C15 122(3) .
W10 O17 W4 127.0(5) .
C16 C17 N4 121(2) .
W4 O18 W7 128.2(5) .
C19 C18 N5 128(2) .
P1 O19 W4 125.8(5) .
P1 O19 W10 126.2(5) .
W4 O19 W10 89.4(3) .
P1 O19 W7 125.4(5) .
W4 O19 W7 88.9(3) .
W10 O19 W7 89.4(3) .
C18 C19 C20 121.8(17) .
C21 C20 C19 111.8(19) .
C21 C20 C20 123(2) 5_566
C19 C20 C20 125(2) 5_566
W11 O21 W5 153.1(5) .
C22 C21 C20 121(2) .
W7 O22 W5 151.6(5) .
N5 C22 C21 125(2) .
N6 C23 C24 122.6(17) .
W8 O24 W6 152.6(5) .
C25 C24 C23 119.2(15) .
W9 O25 W6 127.6(5) .
C24 C25 C26 118.6(15) .
C24 C25 C5 120.6(14) 2_545
C26 C25 C5 120.7(14) 2_545
C27 C26 C25 121.6(15) .
W7 O27 W11 151.6(5) .
C26 C27 N6 119.3(15) .
W7 O28 W10 127.2(5) .
N7 C28 C29 121.4(14) .
C30 C29 C28 120.5(14) .
W11 O30 W8 127.0(5) .
C31 C30 C29 116.0(12) .
C31 C30 C35 124.1(13) .
C29 C30 C35 119.9(12) .
W8 O31 W12 127.1(5) .
C30 C31 C32 120.9(14) .
P1 O32 W12 126.5(5) .
P1 O32 W8 125.9(4) .
W12 O32 W8 89.4(3) .
P1 O32 W11 125.3(4) .
W12 O32 W11 88.9(3) .
W8 O32 W11 88.8(3) .
N7 C32 C31 122.1(15) .
N8 C33 C34 122.5(13) .
W10 O34 W9 151.6(5) .
C33 C34 C35 121.3(13) .
W9 O35 W12 153.0(5) .
C34 C35 C36 115.5(12) .
C34 C35 C30 123.1(12) .
C36 C35 C30 121.4(12) .
C37 C36 C35 120.8(12) .
W12 O37 W10 152.5(5) .
N8 C37 C36 122.0(12) .
C39 C38 N9 125.9(14) .
W12 O39 W11 126.1(5) .
C38 C39 C40 120.3(12) .
C41 C40 C39 116.4(12) .
C41 C40 C10 122.5(12) 3_556
C39 C40 C10 121.1(11) 3_556
C40 C41 C42 118.4(12) .
N9 C42 C41 126.4(11) .
N10 C43 C44 124.2(14) .
C43 C44 C45 119.8(14) .
C46 C45 C44 115.4(13) .
C46 C45 C45 124.7(16) 7_567
C44 C45 C45 119.9(16) 7_567
C45 C46 C47 120.4(13) .
N10 C47 C46 124.8(13) .
N11 C48 C49 177(2) .
C2D N1D C6D 120.0 .
C2D N1D Cu2 117(2) .
C6D N1D Cu2 121(2) .
C3D C2D N1D 120.0 .
C4D C3D C2D 120.0 .
C3D C4D C5D 120.0 .
C3D C4D C15 122(2) .
C5D C4D C15 117(2) .
C4D C5D C6D 120.0 .
C5D C6D N1D 120.0 .
C2D' N1D' C6D' 120.0 .
C2D' N1D' Cu2 124.4(10) .
C6D' N1D' Cu2 113.0(11) .
N1D' C2D' C3D' 120.0 .
C2D' C3D' C4D' 120.0 .
C5D' C4D' C3D' 120.0 .
C5D' C4D' C15 119.1(18) .
C3D' C4D' C15 118.1(17) .
C4D' C5D' C6D' 120.0 .
C5D' C6D' N1D' 120.0 .
N1S C2S C3S 173.4(10) .
C4S C3S C8S 120.0 .
C4S C3S C2S 118.8(5) .
C8S C3S C2S 118.9(5) .
C3S C4S C5S 120.0 .
C4S C5S C6S 120.0 .
C7S C6S C5S 120.0 .
C8S C7S C6S 120.0 .
C7S C8S C3S 120.0 .
N9S C10S C11S 174.2(8) .
C12S C11S C16S 120.0 .
C12S C11S C10S 118.5(5) .
C16S C11S C10S 121.4(5) .
C13S C12S C11S 120.0 .
C12S C13S C14S 120.0 .
C15S C14S C13S 120.0 .
C14S C15S C16S 120.0 .
C15S C16S C11S 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.687(10) .
W1 O5 1.893(10) .
W1 O4 1.898(9) .
W1 O2 1.930(9) .
W1 O3 1.953(9) .
W1 O6 2.445(9) .
Cu1 N1 1.955(13) .
Cu1 N2 1.972(14) .
Cu1 N3 2.030(12) .
Cu1 N4 2.147(18) .
P1 O15 1.510(8) .
P1 O19 1.535(8) .
P1 O32 1.536(9) .
P1 O6 1.543(9) .
N1 C1 1.131(17) .
C1 C2 1.457(19) .
W2 O7 1.675(10) .
W2 O10 1.895(10) .
W2 O8 1.905(8) .
W2 O9 1.917(8) .
W2 O5 1.935(10) .
W2 O6 2.423(8) .
Cu2 N1D 1.93(2) .
Cu2 N7 2.019(13) .
Cu2 N5 2.072(18) .
Cu2 N6 2.128(15) .
Cu2 N1D' 2.112(18) .
O2 W5 1.894(10) .
N2 C7 1.34(2) .
N2 C3 1.36(2) .
W3 O11 1.693(9) .
W3 O14 1.883(8) .
W3 O12 1.916(9) .
W3 O13 1.915(9) .
W3 O4 1.926(10) .
W3 O15 2.445(8) .
Cu3 N11 1.976(13) .
Cu3 N9 1.985(11) .
Cu3 N8 2.055(11) .
Cu3 N10 2.095(11) .
O3 W4 1.876(9) .
N3 C12 1.306(17) .
N3 C8 1.369(18) .
C3 C4 1.41(2) .
W4 O16 1.698(10) .
W4 O18 1.896(9) .
W4 O14 1.930(9) .
W4 O17 1.940(10) .
W4 O19 2.433(8) .
N4 C17 1.38(3) .
N4 C13 1.41(3) .
C4 C5 1.40(2) .
W5 O20 1.705(9) .
W5 O22 1.912(9) .
W5 O21 1.913(9) .
W5 O8 1.924(9) .
W5 O6 2.448(8) .
N5 C22 1.33(2) .
N5 C18 1.35(2) .
C5 C6 1.36(2) .
C5 C25 1.52(2) 2_565
W6 O23 1.706(9) .
W6 O9 1.890(9) .
W6 O12 1.912(10) .
W6 O25 1.930(9) .
W6 O24 1.940(9) .
W6 O15 2.452(7) .
N6 C23 1.34(2) .
N6 C27 1.37(2) .
C6 C7 1.36(2) .
W7 O26 1.711(9) .
W7 O27 1.897(10) .
W7 O28 1.902(10) .
W7 O22 1.909(9) .
W7 O18 1.915(10) .
W7 O19 2.460(8) .
N7 C28 1.291(18) .
N7 C32 1.352(19) .
W8 O29 1.704(9) .
W8 O24 1.871(8) .
W8 O31 1.912(9) .
W8 O10 1.912(9) .
W8 O30 1.945(9) .
W8 O32 2.448(8) .
N8 C33 1.337(16) .
N8 C37 1.358(17) .
C8 C9 1.42(2) .
W9 O33 1.700(9) .
W9 O35 1.886(8) .
W9 O25 1.888(9) .
W9 O34 1.911(8) .
W9 O13 1.936(9) .
W9 O15 2.454(8) .
N9 C42 1.335(16) .
N9 C38 1.368(16) .
C9 C10 1.363(19) .
W10 O36 1.704(9) .
W10 O17 1.881(10) .
W10 O34 1.903(8) .
W10 O37 1.919(9) .
W10 O28 1.935(9) .
W10 O19 2.429(9) .
N10 C47 1.322(18) .
N10 C43 1.350(18) .
C10 C11 1.404(18) .
C10 C40 1.465(18) 3_444
W11 O38 1.690(9) .
W11 O30 1.885(9) .
W11 O21 1.894(8) .
W11 O27 1.911(9) .
W11 O39 1.921(9) .
W11 O32 2.450(8) .
N11 C48 1.117(19) .
C11 C12 1.388(19) .
W12 O40 1.706(9) .
W12 O37 1.887(9) .
W12 O39 1.906(8) .
W12 O31 1.913(9) .
W12 O35 1.926(8) .
W12 O32 2.420(9) .
C13 C14 1.37(3) .
C14 C15 1.40(3) .
C15 C16 1.48(3) .
C15 C4D' 1.48(3) .
C15 C4D 1.58(3) .
C16 C17 1.36(3) .
C18 C19 1.28(3) .
C19 C20 1.44(3) .
C20 C21 1.43(2) .
C20 C20 1.49(4) 5_566
C21 C22 1.39(3) .
C23 C24 1.39(2) .
C24 C25 1.34(2) .
C25 C26 1.39(2) .
C25 C5 1.52(2) 2_545
C26 C27 1.36(2) .
C28 C29 1.420(18) .
C29 C30 1.405(18) .
C30 C31 1.356(19) .
C30 C35 1.459(17) .
C31 C32 1.39(2) .
C33 C34 1.378(18) .
C34 C35 1.398(19) .
C35 C36 1.397(17) .
C36 C37 1.388(18) .
C38 C39 1.318(19) .
C39 C40 1.396(18) .
C40 C41 1.376(17) .
C40 C10 1.465(18) 3_556
C41 C42 1.376(18) .
C43 C44 1.365(19) .
C44 C45 1.431(19) .
C45 C46 1.366(18) .
C45 C45 1.47(3) 7_567
C46 C47 1.391(19) .
C48 C49 1.46(2) .
N1D C2D 1.3900 .
N1D C6D 1.3900 .
C2D C3D 1.3900 .
C3D C4D 1.3900 .
C4D C5D 1.3900 .
C5D C6D 1.3900 .
N1D' C2D' 1.3900 .
N1D' C6D' 1.3900 .
C2D' C3D' 1.3900 .
C3D' C4D' 1.3900 .
C4D' C5D' 1.3900 .
C5D' C6D' 1.3900 .
N1S C2S 1.3071 .
C2S C3S 1.487(8) .
C3S C4S 1.3900 .
C3S C8S 1.3900 .
C4S C5S 1.3900 .
C5S C6S 1.3900 .
C6S C7S 1.3900 .
C7S C8S 1.3900 .
N9S C10S 1.1927 .
C10S C11S 1.527(8) .
C11S C12S 1.3900 .
C11S C16S 1.3900 .
C12S C13S 1.3900 .
C13S C14S 1.3900 .
C14S C15S 1.3900 .
C15S C16S 1.3900 .
