#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:18:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179240 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/60/4316015.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_4316015
loop_
_publ_author_name
'Guangfeng Hou'
'Lihua Bi'
'Bao Li'
'Lixin Wu'
_publ_contact_author_email       hgf1000@163.com
_publ_contact_author_name        ' Li-Xin Wu'
_publ_section_title
;
 Reaction Controlled Assemblies of Polyoxotungstates (-molybdates) and
 Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6474
_journal_page_last               6483
_journal_paper_doi               10.1021/ic1001495
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C56 H56 Cu3 N16 O40 P W12'
_chemical_formula_sum            'C56 H56 Cu3 N16 O40 P W12'
_chemical_formula_weight         4020.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.463(2)
_cell_angle_beta                 97.523(2)
_cell_angle_gamma                109.7840(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4435(10)
_cell_length_b                   14.1436(12)
_cell_length_c                   15.401(2)
_cell_measurement_reflns_used    5045
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.2545
_cell_measurement_theta_min      2.3830
_cell_volume                     2088.5(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_reduction
'CrystalClear (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11942
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.307
_exptl_absorpt_correction_T_max  0.1569
_exptl_absorpt_correction_T_min  0.1293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1814
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.688
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0281P)²+16.4479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                6271
_reflns_number_total             7361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1001495_si_002_1.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316015
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C -0.0543(14) 0.6785(12) 0.9765(10) 0.062(4) Uani 1 1 d . . .
H1 H -0.0219 0.7273 1.0427 0.074 Uiso 1 1 calc R . .
C2 C -0.0985(14) 0.7055(11) 0.9042(11) 0.059(4) Uani 1 1 d . . .
H2 H -0.1024 0.7725 0.9115 0.071 Uiso 1 1 calc R . .
C3 C -0.1341(13) 0.6121(11) 0.8213(10) 0.049(3) Uani 1 1 d . . .
H3 H -0.1675 0.6031 0.7590 0.059 Uiso 1 1 calc R . .
C4 C -0.1578(12) 0.4156(9) 0.7781(9) 0.044(3) Uani 1 1 d . . .
H4A H -0.1900 0.4031 0.7116 0.053 Uiso 1 1 calc R . .
H4B H -0.2298 0.3728 0.7947 0.053 Uiso 1 1 calc R . .
C5 C -0.0553(12) 0.3713(9) 0.7822(8) 0.038(3) Uani 1 1 d . . .
C6 C -0.0927(13) 0.2613(9) 0.7660(8) 0.043(3) Uani 1 1 d . . .
H6 H -0.1784 0.2185 0.7592 0.051 Uiso 1 1 calc R . .
C7 C -0.0056(13) 0.2140(9) 0.7597(8) 0.044(3) Uani 1 1 d . . .
H7 H -0.0336 0.1394 0.7478 0.053 Uiso 1 1 calc R . .
C8 C 0.1226(12) 0.2751(9) 0.7707(8) 0.035(3) Uani 1 1 d . . .
C9 C 0.1624(12) 0.3889(9) 0.7925(9) 0.045(3) Uani 1 1 d . . .
H9 H 0.2497 0.4335 0.8051 0.054 Uiso 1 1 calc R . .
C10 C 0.0744(12) 0.4349(9) 0.7954(9) 0.042(3) Uani 1 1 d . . .
H10 H 0.1014 0.5092 0.8063 0.050 Uiso 1 1 calc R . .
C11 C 0.2134(14) 0.2183(10) 0.7577(11) 0.054(4) Uani 1 1 d . . .
H11A H 0.1974 0.1703 0.7905 0.065 Uiso 1 1 calc R . .
H11B H 0.1937 0.1710 0.6888 0.065 Uiso 1 1 calc R . .
C12 C 0.425(2) 0.3491(14) 0.8872(11) 0.068(5) Uani 1 1 d . . .
H12 H 0.4006 0.3389 0.9397 0.081 Uiso 1 1 calc R . .
C13 C 0.5402(19) 0.4211(14) 0.8925(10) 0.073(5) Uani 1 1 d . . .
H13 H 0.6117 0.4697 0.9470 0.088 Uiso 1 1 calc R . .
C14 C 0.5274(14) 0.4055(11) 0.7965(11) 0.057(4) Uani 1 1 d . . .
H14 H 0.5932 0.4446 0.7768 0.069 Uiso 1 1 calc R . .
C15 C 0.5463(15) 0.1821(11) 0.5882(9) 0.056(4) Uani 1 1 d . . .
H15 H 0.5272 0.1639 0.6384 0.068 Uiso 1 1 calc R . .
C16 C 0.6418(17) 0.1690(13) 0.5495(11) 0.073(5) Uani 1 1 d . . .
H16 H 0.6974 0.1391 0.5657 0.087 Uiso 1 1 calc R . .
C17 C 0.6398(16) 0.2085(12) 0.4821(10) 0.070(5) Uani 1 1 d . . .
H17 H 0.6957 0.2121 0.4434 0.085 Uiso 1 1 calc R . .
C18 C 0.4950(19) 0.2785(12) 0.4129(9) 0.075(5) Uani 1 1 d . . .
H18A H 0.4067 0.2246 0.3751 0.090 Uiso 1 1 calc R . .
H18B H 0.5469 0.2791 0.3680 0.090 Uiso 1 1 calc R . .
C19 C 0.4959(15) 0.3930(11) 0.4612(9) 0.057(4) Uani 1 1 d . . .
C20 C 0.5833(17) 0.4762(12) 0.5503(10) 0.068(4) Uani 1 1 d . . .
H20 H 0.6405 0.4602 0.5851 0.081 Uiso 1 1 calc R . .
C21 C 0.4133(17) 0.4191(11) 0.4124(9) 0.073(5) Uani 1 1 d . . .
H21 H 0.3536 0.3648 0.3527 0.087 Uiso 1 1 calc R . .
C22 C 0.218(2) 0.4204(14) 0.5912(11) 0.084(6) Uani 1 1 d . . .
H22 H 0.2800 0.4798 0.6477 0.101 Uiso 1 1 calc R . .
C23 C 0.115(3) 0.424(2) 0.5427(17) 0.122(9) Uani 1 1 d . . .
H23 H 0.0918 0.4838 0.5593 0.146 Uiso 1 1 calc R . .
C24 C 0.054(2) 0.325(2) 0.4659(15) 0.118(9) Uani 1 1 d . . .
H24 H -0.0212 0.3024 0.4177 0.141 Uiso 1 1 calc R . .
C25 C 0.090(2) 0.1485(17) 0.4079(14) 0.102(6) Uani 1 1 d U . .
H25A H 0.1685 0.1452 0.3926 0.123 Uiso 1 1 calc R . .
H25B H 0.0253 0.1226 0.3472 0.123 Uiso 1 1 calc R . .
C26 C 0.0414(18) 0.0708(14) 0.4543(11) 0.087(6) Uani 1 1 d . . .
C27 C 0.1159(18) 0.0181(16) 0.4758(14) 0.090(6) Uani 1 1 d . . .
H27 H 0.1938 0.0295 0.4603 0.107 Uiso 1 1 calc R . .
C28 C 0.0753(18) -0.0497(17) 0.5192(14) 0.093(6) Uani 1 1 d . . .
H28 H 0.1269 -0.0842 0.5323 0.112 Uiso 1 1 calc R . .
Cu1 Cu 0.0000 0.5000 1.0000 0.0518(6) Uani 1 2 d S . .
Cu2 Cu 0.35479(19) 0.27930(15) 0.59007(13) 0.0611(5) Uani 1 1 d . . .
N1 N -0.0640(9) 0.5753(8) 0.9397(6) 0.037(2) Uani 1 1 d . . .
N2 N -0.1141(9) 0.5339(8) 0.8424(6) 0.036(2) Uani 1 1 d . . .
N3 N 0.4129(10) 0.3300(9) 0.7367(7) 0.044(2) Uani 1 1 d . . .
N4 N 0.3485(11) 0.2940(8) 0.7945(7) 0.045(2) Uani 1 1 d . . .
N5 N 0.4825(11) 0.2243(9) 0.5458(8) 0.051(3) Uani 1 1 d . . .
N6 N 0.5443(13) 0.2414(9) 0.4804(7) 0.057(3) Uani 1 1 d . . .
N7 N 0.2212(13) 0.3211(11) 0.5486(8) 0.066(3) Uani 1 1 d . . .
N8 N 0.1171(14) 0.2633(12) 0.4698(8) 0.078(4) Uani 1 1 d . . .
O1 O -0.1067(9) 0.3359(7) 1.2867(6) 0.060(2) Uani 1 1 d . . .
O2 O -0.3633(8) -0.0207(6) 1.3275(5) 0.044(2) Uani 1 1 d . . .
O3 O -0.2906(11) -0.0510(7) 1.1597(7) 0.070(3) Uani 1 1 d U . .
O4 O -0.1569(12) 0.1260(7) 1.1411(7) 0.074(3) Uani 1 1 d U . .
O5 O -0.3049(11) 0.1380(7) 1.2563(7) 0.065(3) Uani 1 1 d U . .
O6 O -0.5337(11) -0.1613(8) 1.1403(8) 0.088(4) Uani 1 1 d U . .
O7 O -0.3241(8) -0.1760(8) 0.9783(6) 0.055(2) Uani 1 1 d . . .
O8 O -0.1927(8) 0.0015(7) 0.9562(6) 0.053(2) Uani 1 1 d . . .
O9 O -0.2176(8) 0.2664(8) 1.0904(6) 0.052(2) Uani 1 1 d U . .
O10 O -0.3662(9) 0.2761(9) 1.2062(6) 0.062(3) Uani 1 1 d U . .
O11 O -0.5477(11) 0.0280(8) 1.2362(8) 0.091(4) Uani 1 1 d U . .
O12 O -0.2371(8) 0.3548(7) 0.9579(6) 0.048(2) Uani 1 1 d . . .
O13 O -0.4697(11) -0.3772(8) 0.8076(7) 0.072(3) Uani 1 1 d U . .
O14 O -0.2076(9) -0.0223(7) 0.7660(6) 0.055(2) Uani 1 1 d . . .
O15 O -0.2508(12) 0.1422(9) 0.9065(8) 0.092(4) Uani 1 1 d U . .
O16 O -0.5683(8) -0.2865(9) 0.9578(6) 0.060(3) Uani 1 1 d . . .
O17 O -0.3891(8) -0.1672(7) 0.8136(6) 0.056(2) Uani 1 1 d . . .
O18 O -0.0736(9) -0.0442(8) 1.0969(8) 0.069(3) Uani 1 1 d . . .
O19 O -0.4180(13) -0.0556(10) 0.9625(9) 0.025(3) Uani 0.50 1 d P . .
O20 O -0.4349(13) 0.1225(10) 1.0540(9) 0.022(3) Uani 0.50 1 d P . .
O21 O -0.3752(14) 0.0367(10) 1.0836(8) 0.025(3) Uani 0.50 1 d P . .
O22 O -0.4412(12) 0.0468(10) 0.9279(8) 0.019(3) Uani 0.50 1 d P . .
P1 P -0.5000 0.0000 1.0000 0.0183(7) Uani 1 2 d S . .
W1 W -0.23076(5) 0.22751(3) 1.19481(3) 0.03298(12) Uani 1 1 d . . .
W2 W -0.47677(4) -0.25583(3) 0.87101(3) 0.02665(11) Uani 1 1 d . . .
W3 W -0.32199(5) 0.24134(3) 0.97174(3) 0.03454(12) Uani 1 1 d . . .
W4 W -0.20704(5) -0.02792(4) 1.06535(3) 0.03323(12) Uani 1 1 d . . .
W5 W -0.40850(5) -0.01429(4) 1.22273(3) 0.04042(14) Uani 1 1 d . . .
W6 W -0.29884(5) -0.01411(4) 0.84225(3) 0.03503(12) Uani 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 111.6(12) . . ?
N1 C1 H1 124.2 . . ?
C2 C1 H1 124.2 . . ?
C3 C2 C1 103.7(11) . . ?
C3 C2 H2 128.1 . . ?
C1 C2 H2 128.1 . . ?
N2 C3 C2 109.5(12) . . ?
N2 C3 H3 125.3 . . ?
C2 C3 H3 125.3 . . ?
N2 C4 C5 114.9(10) . . ?
N2 C4 H4A 108.5 . . ?
C5 C4 H4A 108.5 . . ?
N2 C4 H4B 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 C10 118.5(11) . . ?
C6 C5 C4 118.9(11) . . ?
C10 C5 C4 122.5(10) . . ?
C7 C6 C5 121.2(12) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 121.1(10) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 117.8(10) . . ?
C7 C8 C11 119.4(10) . . ?
C9 C8 C11 122.8(11) . . ?
C10 C9 C8 120.8(11) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C5 120.4(10) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
N4 C11 C8 114.2(10) . . ?
N4 C11 H11A 108.7 . . ?
C8 C11 H11A 108.7 . . ?
N4 C11 H11B 108.7 . . ?
C8 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 N4 109.5(14) . . ?
C13 C12 H12 125.3 . . ?
N4 C12 H12 125.3 . . ?
C12 C13 C14 103.2(14) . . ?
C12 C13 H13 128.4 . . ?
C14 C13 H13 128.4 . . ?
N3 C14 C13 113.0(15) . . ?
N3 C14 H14 123.5 . . ?
C13 C14 H14 123.5 . . ?
N5 C15 C16 111.7(13) . . ?
N5 C15 H15 124.1 . . ?
C16 C15 H15 124.1 . . ?
C15 C16 C17 105.4(14) . . ?
C15 C16 H16 127.3 . . ?
C17 C16 H16 127.3 . . ?
N6 C17 C16 108.1(13) . . ?
N6 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
N6 C18 C19 114.4(10) . . ?
N6 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
N6 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C21 C19 C20 117.9(13) . . ?
C21 C19 C18 118.6(12) . . ?
C20 C19 C18 123.3(14) . . ?
C21 C20 C19 121.2(14) 2_666 . ?
C21 C20 H20 119.4 2_666 . ?
C19 C20 H20 119.4 . . ?
C19 C21 C20 120.9(13) . 2_666 ?
C19 C21 H21 119.6 . . ?
C20 C21 H21 119.6 2_666 . ?
N7 C22 C23 111.5(17) . . ?
N7 C22 H22 124.2 . . ?
C23 C22 H22 124.2 . . ?
C24 C23 C22 105.7(18) . . ?
C24 C23 H23 127.2 . . ?
C22 C23 H23 127.2 . . ?
N8 C24 C23 108.3(19) . . ?
N8 C24 H24 125.9 . . ?
C23 C24 H24 125.9 . . ?
N8 C25 C26 113.0(15) . . ?
N8 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N8 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C28 116(2) . 2_556 ?
C27 C26 C25 119.3(19) . . ?
C28 C26 C25 124(2) 2_556 . ?
C28 C27 C26 120.1(18) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C26 123.5(19) . 2_556 ?
C27 C28 H28 118.2 . . ?
C26 C28 H28 118.2 2_556 . ?
N1 Cu1 N1 180.0(5) 2_567 . ?
N1 Cu1 O12 90.4(3) 2_567 . ?
N1 Cu1 O12 89.6(3) . . ?
N7 Cu2 N5 142.5(4) . . ?
N7 Cu2 N3 114.2(4) . . ?
N5 Cu2 N3 102.4(4) . . ?
C1 N1 N2 105.5(10) . . ?
C1 N1 Cu1 130.1(9) . . ?
N2 N1 Cu1 123.7(7) . . ?
C3 N2 N1 109.6(9) . . ?
C3 N2 C4 128.2(10) . . ?
N1 N2 C4 121.4(9) . . ?
C14 N3 N4 104.2(11) . . ?
C14 N3 Cu2 125.8(9) . . ?
N4 N3 Cu2 129.9(8) . . ?
C12 N4 N3 110.1(13) . . ?
C12 N4 C11 128.1(13) . . ?
N3 N4 C11 121.4(10) . . ?
C15 N5 N6 104.4(11) . . ?
C15 N5 Cu2 126.4(9) . . ?
N6 N5 Cu2 127.9(8) . . ?
C17 N6 N5 110.4(11) . . ?
C17 N6 C18 128.5(13) . . ?
N5 N6 C18 120.7(13) . . ?
C22 N7 N8 104.0(13) . . ?
C22 N7 Cu2 126.1(12) . . ?
N8 N7 Cu2 129.8(10) . . ?
C24 N8 N7 110.5(15) . . ?
C24 N8 C25 131.5(18) . . ?
N7 N8 C25 117.9(14) . . ?
W5 O3 W4 141.2(5) . . ?
W4 O4 W1 140.2(7) . . ?
W1 O5 W5 139.0(5) . . ?
W3 O6 W5 141.0(6) 2_457 . ?
W4 O7 W2 140.3(5) . . ?
W4 O8 W6 140.2(5) . . ?
W3 O9 W1 140.4(5) . . ?
W2 O10 W1 140.4(5) 2_457 . ?
W5 O11 W6 139.9(6) . 2_457 ?
W3 O12 Cu1 141.4(4) . . ?
W3 O15 W6 138.8(8) . . ?
W3 O16 W2 140.9(5) 2_457 . ?
W2 O17 W6 140.0(5) . . ?
P1 O19 O20 58.1(7) . 2_457 ?
P1 O19 W2 128.8(8) . . ?
O20 O19 W2 70.8(6) 2_457 . ?
P1 O19 W4 124.3(7) . . ?
O20 O19 W4 135.8(8) 2_457 . ?
W2 O19 W4 91.2(4) . . ?
P1 O20 O19 57.7(6) . 2_457 ?
P1 O20 O22 57.0(5) . . ?
O19 O20 O22 94.2(9) 2_457 . ?
P1 O20 W2 129.7(7) . 2_457 ?
O19 O20 W2 72.0(6) 2_457 2_457 ?
O22 O20 W2 132.0(7) . 2_457 ?
P1 O20 W1 124.2(7) . . ?
O19 O20 W1 136.6(8) 2_457 . ?
O22 O20 W1 124.1(7) . . ?
W2 O20 W1 92.1(4) 2_457 . ?
P1 O21 W4 126.0(7) . . ?
P1 O21 W1 124.8(6) . . ?
W4 O21 W1 95.3(5) . . ?
P1 O22 O20 50.4(5) . . ?
P1 O22 W3 124.1(6) . . ?
O20 O22 W3 73.7(6) . . ?
P1 O22 W6 123.8(6) . . ?
O20 O22 W6 137.0(8) . . ?
W3 O22 W6 95.2(4) . . ?
P1 O22 W5 119.1(6) . 2_457 ?
O20 O22 W5 128.1(7) . 2_457 ?
W3 O22 W5 93.3(4) . 2_457 ?
W6 O22 W5 93.3(4) . 2_457 ?
O19 P1 O19 180.0(11) 2_457 . ?
O19 P1 O20 115.8(7) 2_457 2_457 ?
O19 P1 O20 64.2(7) . 2_457 ?
O19 P1 O20 64.2(7) 2_457 . ?
O19 P1 O20 115.8(7) . . ?
O20 P1 O20 180.0(10) 2_457 . ?
O19 P1 O21 68.9(7) 2_457 2_457 ?
O19 P1 O21 111.1(7) . 2_457 ?
O20 P1 O21 69.6(6) 2_457 2_457 ?
O20 P1 O21 110.4(6) . 2_457 ?
O19 P1 O21 111.1(7) 2_457 . ?
O19 P1 O21 68.9(7) . . ?
O20 P1 O21 110.4(6) 2_457 . ?
O20 P1 O21 69.6(6) . . ?
O21 P1 O21 180.0(8) 2_457 . ?
O19 P1 O22 71.8(6) 2_457 2_457 ?
O19 P1 O22 108.2(6) . 2_457 ?
O20 P1 O22 72.6(6) 2_457 2_457 ?
O20 P1 O22 107.4(6) . 2_457 ?
O21 P1 O22 103.1(6) 2_457 2_457 ?
O21 P1 O22 76.9(6) . 2_457 ?
O19 P1 O22 108.2(6) 2_457 . ?
O19 P1 O22 71.8(6) . . ?
O20 P1 O22 107.4(6) 2_457 . ?
O20 P1 O22 72.6(6) . . ?
O21 P1 O22 76.9(6) 2_457 . ?
O21 P1 O22 103.1(6) . . ?
O22 P1 O22 180.000(5) 2_457 . ?
O1 W1 O9 102.4(4) . . ?
O1 W1 O5 101.9(5) . . ?
O9 W1 O5 155.7(4) . . ?
O1 W1 O4 103.1(5) . . ?
O9 W1 O4 88.4(4) . . ?
O5 W1 O4 87.0(4) . . ?
O1 W1 O10 101.4(4) . . ?
O9 W1 O10 87.5(3) . . ?
O5 W1 O10 86.8(4) . . ?
O4 W1 O10 155.5(5) . . ?
O1 W1 O21 159.7(4) . . ?
O9 W1 O21 91.2(4) . . ?
O5 W1 O21 65.8(4) . . ?
O4 W1 O21 61.8(5) . . ?
O10 W1 O21 94.1(5) . . ?
O1 W1 O20 158.9(4) . . ?
O9 W1 O20 65.9(4) . . ?
O5 W1 O20 90.7(4) . . ?
O4 W1 O20 94.3(5) . . ?
O10 W1 O20 62.1(4) . . ?
O21 W1 O20 41.3(4) . . ?
O13 W2 O17 101.5(5) . . ?
O13 W2 O16 102.9(5) . . ?
O17 W2 O16 155.6(4) . . ?
O13 W2 O10 100.9(5) . 2_457 ?
O17 W2 O10 87.6(4) . 2_457 ?
O16 W2 O10 87.5(4) . 2_457 ?
O13 W2 O7 104.2(5) . . ?
O17 W2 O7 87.2(3) . . ?
O16 W2 O7 87.2(4) . . ?
O10 W2 O7 154.9(4) 2_457 . ?
O13 W2 O20 160.3(5) . 2_457 ?
O17 W2 O20 90.9(4) . 2_457 ?
O16 W2 O20 65.5(4) . 2_457 ?
O10 W2 O20 64.1(4) 2_457 2_457 ?
O7 W2 O20 91.5(4) . 2_457 ?
O13 W2 O19 162.3(5) . . ?
O17 W2 O19 65.8(4) . . ?
O16 W2 O19 90.4(4) . . ?
O10 W2 O19 91.1(5) 2_457 . ?
O7 W2 O19 64.4(4) . . ?
O20 W2 O19 37.2(4) 2_457 . ?
O12 W3 O6 102.5(5) . 2_457 ?
O12 W3 O16 103.0(4) . 2_457 ?
O6 W3 O16 87.5(4) 2_457 2_457 ?
O12 W3 O9 102.2(4) . . ?
O6 W3 O9 155.3(5) 2_457 . ?
O16 W3 O9 87.4(4) 2_457 . ?
O12 W3 O15 100.8(5) . . ?
O6 W3 O15 87.3(4) 2_457 . ?
O16 W3 O15 156.2(5) 2_457 . ?
O9 W3 O15 87.8(4) . . ?
O12 W3 O22 157.8(4) . . ?
O6 W3 O22 63.7(5) 2_457 . ?
O16 W3 O22 94.1(4) 2_457 . ?
O9 W3 O22 92.6(4) . . ?
O15 W3 O22 62.9(5) . . ?
O18 W4 O4 102.9(5) . . ?
O18 W4 O7 101.5(5) . . ?
O4 W4 O7 155.4(5) . . ?
O18 W4 O8 104.0(5) . . ?
O4 W4 O8 88.4(4) . . ?
O7 W4 O8 88.1(3) . . ?
O18 W4 O3 101.6(5) . . ?
O4 W4 O3 86.4(4) . . ?
O7 W4 O3 86.3(4) . . ?
O8 W4 O3 154.5(5) . . ?
O18 W4 O21 158.7(5) . . ?
O4 W4 O21 62.1(5) . . ?
O7 W4 O21 93.6(4) . . ?
O8 W4 O21 91.3(4) . . ?
O3 W4 O21 64.3(4) . . ?
O18 W4 O19 160.3(5) . . ?
O4 W4 O19 93.8(5) . . ?
O7 W4 O19 62.8(4) . . ?
O8 W4 O19 65.6(4) . . ?
O3 W4 O19 89.8(5) . . ?
O21 W4 O19 40.8(4) . . ?
O2 W5 O3 101.7(4) . . ?
O2 W5 O6 102.9(5) . . ?
O3 W5 O6 87.8(5) . . ?
O2 W5 O11 103.2(5) . . ?
O3 W5 O11 155.1(5) . . ?
O6 W5 O11 87.5(4) . . ?
O2 W5 O5 101.4(4) . . ?
O3 W5 O5 87.9(4) . . ?
O6 W5 O5 155.6(5) . . ?
O11 W5 O5 86.4(5) . . ?
O2 W5 O22 157.6(4) . 2_457 ?
O3 W5 O22 94.1(4) . 2_457 ?
O6 W5 O22 61.6(4) . 2_457 ?
O11 W5 O22 62.3(4) . 2_457 ?
O5 W5 O22 94.8(4) . 2_457 ?
O14 W6 O8 103.4(4) . . ?
O14 W6 O15 102.1(5) . . ?
O8 W6 O15 87.5(4) . . ?
O14 W6 O17 101.5(4) . . ?
O8 W6 O17 86.9(3) . . ?
O15 W6 O17 156.4(5) . . ?
O14 W6 O11 101.5(5) . 2_457 ?
O8 W6 O11 155.1(5) . 2_457 ?
O15 W6 O11 88.1(4) . 2_457 ?
O17 W6 O11 87.4(4) . 2_457 ?
O14 W6 O22 157.6(4) . . ?
O8 W6 O22 92.5(4) . . ?
O15 W6 O22 62.5(5) . . ?
O17 W6 O22 94.9(4) . . ?
O11 W6 O22 63.8(5) 2_457 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.316(16) . ?
C1 C2 1.392(19) . ?
C1 H1 0.9300 . ?
C2 C3 1.344(17) . ?
C2 H2 0.9300 . ?
C3 N2 1.340(14) . ?
C3 H3 0.9300 . ?
C4 N2 1.456(14) . ?
C4 C5 1.509(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.379(15) . ?
C5 C10 1.392(16) . ?
C6 C7 1.371(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.407(15) . ?
C8 C11 1.505(15) . ?
C9 C10 1.369(16) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 N4 1.437(17) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.34(2) . ?
C12 N4 1.344(18) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(19) . ?
C13 H13 0.9300 . ?
C14 N3 1.313(16) . ?
C14 H14 0.9300 . ?
C15 N5 1.330(16) . ?
C15 C16 1.347(19) . ?
C15 H15 0.9300 . ?
C16 C17 1.35(2) . ?
C16 H16 0.9300 . ?
C17 N6 1.326(19) . ?
C17 H17 0.9300 . ?
C18 N6 1.455(17) . ?
C18 C19 1.511(19) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C21 1.36(2) . ?
C19 C20 1.389(18) . ?
C20 C21 1.363(19) 2_666 ?
C20 H20 0.9300 . ?
C21 C20 1.363(19) 2_666 ?
C21 H21 0.9300 . ?
C22 N7 1.330(18) . ?
C22 C23 1.34(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.33(3) . ?
C23 H23 0.9300 . ?
C24 N8 1.32(2) . ?
C24 H24 0.9300 . ?
C25 N8 1.45(2) . ?
C25 C26 1.51(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.39(3) . ?
C26 C28 1.41(2) 2_556 ?
C27 C28 1.35(3) . ?
C27 H27 0.9300 . ?
C28 C26 1.41(2) 2_556 ?
C28 H28 0.9300 . ?
Cu1 N1 1.898(9) 2_567 ?
Cu1 N1 1.898(9) . ?
Cu1 O12 2.606(8) . ?
Cu2 N7 1.930(13) . ?
Cu2 N5 1.962(11) . ?
Cu2 N3 2.038(10) . ?
N1 N2 1.350(12) . ?
N3 N4 1.357(13) . ?
N5 N6 1.350(14) . ?
N7 N8 1.341(16) . ?
O1 W1 1.667(8) . ?
O2 W5 1.673(7) . ?
O3 W5 1.865(9) . ?
O3 W4 1.906(8) . ?
O4 W4 1.884(9) . ?
O4 W1 1.896(9) . ?
O5 W1 1.891(8) . ?
O5 W5 1.900(9) . ?
O6 W3 1.882(9) 2_457 ?
O6 W5 1.888(10) . ?
O7 W4 1.885(9) . ?
O7 W2 1.898(8) . ?
O8 W4 1.888(7) . ?
O8 W6 1.893(8) . ?
O9 W3 1.887(8) . ?
O9 W1 1.889(7) . ?
O10 W2 1.889(9) 2_457 ?
O10 W1 1.900(9) . ?
O11 W5 1.892(10) . ?
O11 W6 1.903(10) 2_457 ?
O12 W3 1.677(7) . ?
O13 W2 1.672(8) . ?
O14 W6 1.669(8) . ?
O15 W3 1.895(9) . ?
O15 W6 1.899(10) . ?
O16 W3 1.885(9) 2_457 ?
O16 W2 1.886(7) . ?
O17 W2 1.886(8) . ?
O17 W6 1.901(8) . ?
O18 W4 1.657(9) . ?
O19 P1 1.463(12) . ?
O19 O20 1.559(19) 2_457 ?
O19 W2 2.450(12) . ?
O19 W4 2.529(14) . ?
O20 P1 1.469(12) . ?
O20 O19 1.559(19) 2_457 ?
O20 O22 1.820(16) . ?
O20 W2 2.432(12) 2_457 ?
O20 W1 2.517(13) . ?
O21 P1 1.580(13) . ?
O21 W4 2.400(14) . ?
O21 W1 2.410(12) . ?
O22 P1 1.599(11) . ?
O22 W3 2.397(12) . ?
O22 W6 2.412(12) . ?
O22 W5 2.488(12) 2_457 ?
P1 O19 1.463(12) 2_457 ?
P1 O20 1.469(12) 2_457 ?
P1 O21 1.580(13) 2_457 ?
P1 O22 1.599(11) 2_457 ?
W2 O10 1.889(9) 2_457 ?
W2 O20 2.432(12) 2_457 ?
W3 O6 1.882(9) 2_457 ?
W3 O16 1.885(9) 2_457 ?
W5 O22 2.488(12) 2_457 ?
W6 O11 1.903(10) 2_457 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11A O3 0.97 2.55 3.366(15) 141.1 2_557
C15 H15 O2 0.93 2.52 3.306(16) 142.2 2_557
C17 H17 O5 0.93 2.68 3.458(16) 141.5 1_654
C18 H18B O17 0.97 2.66 3.114(15) 108.9 2_556
C24 H24 O1 0.93 2.40 3.194(19) 143.6 1_554
C25 H25A O14 0.97 2.63 3.35(2) 132.0 2_556
C10 H10 O9 0.93 2.70 3.570(15) 156.9 2_567
