#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:53:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179869 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/65/7016537.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_7016537
loop_
_publ_author_name
'Wang, Xiuli'
'Wang, Yufei'
'Liu, Guocheng'
'Tian, Aixiang'
'Zhang, Juwen'
'Lin, Hongyan'
_publ_section_title
;
 Novel inorganic-organic hybrids constructed from multinuclear copper
 cluster and Keggin polyanions: from 1D wave-like chain to 2D network.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9299
_journal_page_last               9305
_journal_paper_doi               10.1039/c1dt10776c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C72 H56 Cu8 Mo12 N36 O40 Si, 2(H2O)'
_chemical_formula_sum            'C72 H60 Cu8 Mo12 N36 O42 Si'
_chemical_formula_weight         3789.25
_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                 105.103(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.898(9)
_cell_length_b                   12.486(5)
_cell_length_c                   34.978(5)
_cell_measurement_reflns_used    3015
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.13
_cell_volume                     10498(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26005
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    3.074
_exptl_absorpt_correction_T_max  0.5645
_exptl_absorpt_correction_T_min  0.5257
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7320
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         9207
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0480P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                5657
_reflns_number_total             9207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10776c.txt
_cod_data_source_block           compound_1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7016537
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
Si1 Si 0.5000 0.6006(2) 0.2500 0.0274(7) Uani 1 2 d S
Mo1 Mo 0.59291(3) 0.78807(6) 0.22773(2) 0.0442(2) Uani 1 1 d .
Mo2 Mo 0.45741(4) 0.81113(6) 0.18123(3) 0.0473(2) Uani 1 1 d .
Mo3 Mo 0.36248(3) 0.58997(6) 0.19031(2) 0.0389(2) Uani 1 1 d .
Mo4 Mo 0.40040(3) 0.41278(5) 0.26406(2) 0.03227(19) Uani 1 1 d .
Mo5 Mo 0.44871(3) 0.38952(6) 0.18402(2) 0.03209(19) Uani 1 1 d .
Mo6 Mo 0.53381(3) 0.60895(6) 0.15860(2) 0.0364(2) Uani 1 1 d .
Cu1 Cu 0.32839(5) 0.17652(10) -0.04423(4) 0.0563(3) Uani 1 1 d .
Cu2 Cu 0.27467(5) 0.13218(9) 0.03746(3) 0.0469(3) Uani 1 1 d .
Cu3 Cu 0.31946(5) 0.32547(10) 0.11059(4) 0.0583(4) Uani 1 1 d .
Cu4 Cu 0.22393(5) 0.50667(10) 0.11903(4) 0.0573(4) Uani 1 1 d .
O1 O 0.4147(2) 0.5153(4) 0.30245(15) 0.0316(13) Uani 1 1 d .
O2 O 0.4877(2) 0.7267(4) 0.14233(16) 0.0408(15) Uani 1 1 d .
O3 O 0.3794(2) 0.4762(4) 0.16209(16) 0.0375(14) Uani 1 1 d .
O4 O 0.4019(2) 0.6928(4) 0.17154(16) 0.0439(15) Uani 1 1 d .
O5 O 0.5278(3) 0.8735(4) 0.19673(19) 0.0519(17) Uani 1 1 d .
O8 O 0.4150(2) 0.3278(4) 0.21948(15) 0.0311(13) Uani 1 1 d .
O9 O 0.5638(2) 0.8376(4) 0.27386(17) 0.0492(17) Uani 1 1 d .
O10 O 0.5944(2) 0.7183(4) 0.18179(17) 0.0421(15) Uani 1 1 d .
O11 O 0.4812(2) 0.5087(4) 0.15720(15) 0.0331(13) Uani 1 1 d .
O13 O 0.2963(2) 0.6162(5) 0.16532(18) 0.0517(16) Uani 1 1 d .
O14 O 0.6291(2) 0.6867(4) 0.26258(16) 0.0397(14) Uani 1 1 d .
O16 O 0.4227(3) 0.9025(5) 0.1487(2) 0.064(2) Uani 1 1 d .
O17 O 0.4794(2) 0.3640(4) 0.28946(14) 0.0291(12) Uani 1 1 d .
O19 O 0.5563(2) 0.5865(4) 0.11783(16) 0.0443(15) Uani 1 1 d .
O20 O 0.3445(2) 0.4812(4) 0.22850(16) 0.0371(14) Uani 1 1 d .
O21 O 0.6433(3) 0.8806(4) 0.2300(2) 0.0606(19) Uani 1 1 d .
O22 O 0.3656(2) 0.3211(4) 0.28254(16) 0.0413(15) Uani 1 1 d .
O23 O 0.5154(2) 0.6756(4) 0.21614(15) 0.0333(13) Uani 1 1 d .
O24 O 0.4473(2) 0.5253(4) 0.22921(14) 0.0257(12) Uani 1 1 d .
O25 O 0.4358(2) 0.2980(4) 0.14743(16) 0.0429(15) Uani 1 1 d .
N1 N 0.4551(3) 0.1422(6) -0.0981(3) 0.070(3) Uani 1 1 d .
H1B H 0.4732 0.1687 -0.1137 0.084 Uiso 1 1 calc R
N2 N 0.4096(3) 0.1869(6) -0.0912(2) 0.061(2) Uani 1 1 d .
N3 N 0.3932(3) 0.1279(6) -0.0656(2) 0.052(2) Uani 1 1 d .
N4 N 0.3246(3) 0.3487(5) -0.1112(2) 0.0383(18) Uani 1 1 d .
H4A H 0.3515 0.3176 -0.1180 0.046 Uiso 1 1 calc R
N5 N 0.3020(3) 0.3141(5) -0.0823(2) 0.0426(18) Uani 1 1 d .
N6 N 0.2628(3) 0.3804(5) -0.0796(2) 0.0392(17) Uani 1 1 d .
N7 N 0.3498(3) 0.2646(6) 0.0061(2) 0.0443(19) Uani 1 1 d .
N8 N 0.3283(3) 0.2465(6) 0.0366(2) 0.0445(19) Uani 1 1 d .
N9 N 0.3451(3) 0.3228(6) 0.0645(2) 0.0430(18) Uani 1 1 d .
N10 N 0.2388(3) 0.4670(6) 0.0076(2) 0.0427(18) Uani 1 1 d .
N11 N 0.2232(3) 0.4435(6) 0.0402(2) 0.0461(19) Uani 1 1 d .
N12 N 0.2426(3) 0.5137(6) 0.0692(2) 0.0431(19) Uani 1 1 d .
N13 N 0.2834(3) 0.3133(6) 0.1510(2) 0.0446(19) Uani 1 1 d .
N14 N 0.2444(3) 0.3781(6) 0.1540(2) 0.054(2) Uani 1 1 d .
N15 N 0.2256(3) 0.3488(6) 0.1850(2) 0.055(2) Uani 1 1 d .
H15B H 0.1994 0.3809 0.1923 0.065 Uiso 1 1 calc R
N16 N 0.1649(3) 0.5803(7) 0.1361(2) 0.059(2) Uani 1 1 d .
N17 N 0.1403(4) 0.5377(8) 0.1598(3) 0.080(3) Uani 1 1 d .
N18 N 0.0970(4) 0.6080(11) 0.1603(3) 0.100(4) Uani 1 1 d .
H18A H 0.0745 0.5994 0.1750 0.120 Uiso 1 1 calc R
C1 C 0.4718(5) -0.1204(8) -0.0299(3) 0.074(4) Uani 1 1 d .
H1A H 0.4731 -0.1811 -0.0142 0.089 Uiso 1 1 calc R
C2 C 0.5119(5) -0.1076(9) -0.0507(4) 0.077(4) Uani 1 1 d .
H2A H 0.5398 -0.1587 -0.0480 0.093 Uiso 1 1 calc R
C3 C 0.5113(5) -0.0215(8) -0.0750(3) 0.072(3) Uani 1 1 d .
H3A H 0.5380 -0.0123 -0.0890 0.087 Uiso 1 1 calc R
C4 C 0.4689(4) 0.0504(7) -0.0775(3) 0.053(3) Uani 1 1 d .
C5 C 0.4289(4) 0.0412(7) -0.0566(3) 0.044(2) Uani 1 1 d .
C6 C 0.4301(4) -0.0467(8) -0.0315(3) 0.060(3) Uani 1 1 d .
H6A H 0.4042 -0.0548 -0.0168 0.072 Uiso 1 1 calc R
C7 C 0.2587(3) 0.4598(7) -0.1082(2) 0.036(2) Uani 1 1 d .
C8 C 0.2223(4) 0.5456(7) -0.1178(3) 0.046(2) Uani 1 1 d .
H8A H 0.1953 0.5594 -0.1045 0.055 Uiso 1 1 calc R
C9 C 0.2288(4) 0.6090(7) -0.1485(3) 0.056(3) Uani 1 1 d .
H9A H 0.2050 0.6670 -0.1562 0.067 Uiso 1 1 calc R
C10 C 0.2696(4) 0.5897(7) -0.1685(3) 0.056(3) Uani 1 1 d .
H10A H 0.2718 0.6350 -0.1891 0.068 Uiso 1 1 calc R
C11 C 0.3064(4) 0.5061(7) -0.1588(3) 0.047(2) Uani 1 1 d .
H11A H 0.3342 0.4941 -0.1716 0.057 Uiso 1 1 calc R
C12 C 0.2989(3) 0.4397(7) -0.1280(2) 0.038(2) Uani 1 1 d .
C13 C 0.3779(3) 0.3928(7) 0.0512(3) 0.042(2) Uani 1 1 d .
C14 C 0.4053(4) 0.4858(8) 0.0681(3) 0.058(3) Uani 1 1 d .
H14A H 0.4037 0.5093 0.0930 0.069 Uiso 1 1 calc R
C15 C 0.4348(4) 0.5409(9) 0.0463(3) 0.062(3) Uani 1 1 d .
H15A H 0.4532 0.6036 0.0564 0.075 Uiso 1 1 calc R
C16 C 0.4376(4) 0.5040(9) 0.0086(3) 0.062(3) Uani 1 1 d .
H16A H 0.4579 0.5434 -0.0053 0.075 Uiso 1 1 calc R
C17 C 0.4118(4) 0.4137(8) -0.0078(3) 0.055(3) Uani 1 1 d .
H17A H 0.4142 0.3901 -0.0325 0.066 Uiso 1 1 calc R
C18 C 0.3806(3) 0.3559(7) 0.0143(3) 0.044(2) Uani 1 1 d .
C19 C 0.3237(5) 0.0972(9) 0.2245(4) 0.081(4) Uani 1 1 d .
H19A H 0.3480 0.0404 0.2331 0.097 Uiso 1 1 calc R
C20 C 0.2843(5) 0.1189(10) 0.2451(3) 0.083(4) Uani 1 1 d .
H20A H 0.2826 0.0740 0.2660 0.100 Uiso 1 1 calc R
C21 C 0.2530(4) 0.2631(8) 0.2033(3) 0.049(3) Uani 1 1 d .
C22 C 0.3286(4) 0.1540(8) 0.1927(3) 0.064(3) Uani 1 1 d .
H22A H 0.3546 0.1374 0.1788 0.076 Uiso 1 1 calc R
C23 C 0.2917(4) 0.2391(7) 0.1827(3) 0.044(2) Uani 1 1 d .
C24 C 0.2487(5) 0.2007(10) 0.2366(3) 0.072(4) Uani 1 1 d .
H24A H 0.2232 0.2159 0.2511 0.087 Uiso 1 1 calc R
C25 C 0.3248(4) 0.7081(7) 0.0093(3) 0.053(3) Uani 1 1 d .
H25A H 0.3431 0.7497 -0.0054 0.064 Uiso 1 1 calc R
C26 C 0.3279(4) 0.7392(7) 0.0490(3) 0.057(3) Uani 1 1 d .
H26A H 0.3477 0.8000 0.0597 0.069 Uiso 1 1 calc R
C27 C 0.2964(4) 0.6204(7) -0.0079(3) 0.050(2) Uani 1 1 d .
H27A H 0.2944 0.6023 -0.0340 0.060 Uiso 1 1 calc R
C28 C 0.2697(3) 0.5577(7) 0.0154(2) 0.038(2) Uani 1 1 d .
C29 C 0.3013(4) 0.6787(8) 0.0710(3) 0.057(3) Uani 1 1 d .
H29A H 0.3024 0.6974 0.0969 0.069 Uiso 1 1 calc R
C30 C 0.2728(4) 0.5883(6) 0.0535(3) 0.039(2) Uani 1 1 d .
C31 C 0.1376(4) 0.6739(9) 0.1201(3) 0.058(3) Uani 1 1 d .
C32 C 0.0699(6) 0.8447(13) 0.0975(5) 0.115(6) Uani 1 1 d .
H32A H 0.0469 0.9032 0.0887 0.137 Uiso 1 1 calc R
C33 C 0.0568(6) 0.7808(11) 0.1251(4) 0.088(4) Uani 1 1 d U
H33A H 0.0272 0.7938 0.1361 0.105 Uiso 1 1 calc R
C34 C 0.1492(5) 0.7455(9) 0.0924(4) 0.077(4) Uani 1 1 d .
H34A H 0.1794 0.7360 0.0818 0.093 Uiso 1 1 calc R
C35 C 0.0942(5) 0.6896(12) 0.1356(4) 0.084(4) Uani 1 1 d .
C36 C 0.1131(6) 0.8310(10) 0.0817(4) 0.101(5) Uani 1 1 d .
H36A H 0.1189 0.8802 0.0632 0.121 Uiso 1 1 calc R
O1W O 0.0314(4) 0.6073(7) 0.2158(4) 0.148(5) 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'
Mo Mo -1.6832 0.6857 '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'
Si Si 0.0817 0.0704 '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
O24 Si1 O24 109.2(4) 2_655 .
O24 Si1 O23 110.0(2) 2_655 .
O24 Si1 O23 108.8(2) . .
O24 Si1 O23 108.8(2) 2_655 2_655
O24 Si1 O23 110.0(2) . 2_655
O23 Si1 O23 110.0(4) . 2_655
O21 Mo1 O14 102.2(3) . .
O21 Mo1 O10 100.4(3) . .
O14 Mo1 O10 97.8(2) . .
O21 Mo1 O5 98.5(3) . .
O14 Mo1 O5 156.8(2) . .
O10 Mo1 O5 88.7(3) . .
O21 Mo1 O9 99.7(3) . .
O14 Mo1 O9 84.1(2) . .
O10 Mo1 O9 158.9(2) . .
O5 Mo1 O9 82.1(2) . .
O21 Mo1 O23 171.1(3) . .
O14 Mo1 O23 86.6(2) . .
O10 Mo1 O23 76.6(2) . .
O5 Mo1 O23 73.2(2) . .
O9 Mo1 O23 82.6(2) . .
O16 Mo2 O9 104.3(3) . 2_655
O16 Mo2 O5 101.1(3) . .
O9 Mo2 O5 97.8(3) 2_655 .
O16 Mo2 O4 100.2(3) . .
O9 Mo2 O4 86.4(2) 2_655 .
O5 Mo2 O4 156.6(2) . .
O16 Mo2 O2 96.6(3) . .
O9 Mo2 O2 157.6(2) 2_655 .
O5 Mo2 O2 85.8(2) . .
O4 Mo2 O2 82.1(2) . .
O16 Mo2 O23 168.0(2) . .
O9 Mo2 O23 87.7(2) 2_655 .
O5 Mo2 O23 75.3(2) . .
O4 Mo2 O23 81.9(2) . .
O2 Mo2 O23 71.77(19) . .
O13 Mo3 O4 102.7(3) . .
O13 Mo3 O3 101.6(3) . .
O4 Mo3 O3 97.4(2) . .
O13 Mo3 O14 100.8(3) . 2_655
O4 Mo3 O14 85.5(2) . 2_655
O3 Mo3 O14 156.1(2) . 2_655
O13 Mo3 O20 96.8(2) . .
O4 Mo3 O20 158.4(2) . .
O3 Mo3 O20 87.5(2) . .
O14 Mo3 O20 81.8(2) 2_655 .
O13 Mo3 O24 169.3(2) . .
O4 Mo3 O24 87.9(2) . .
O3 Mo3 O24 75.4(2) . .
O14 Mo3 O24 81.06(19) 2_655 .
O20 Mo3 O24 72.94(18) . .
O22 Mo4 O20 101.9(3) . .
O22 Mo4 O1 102.6(2) . .
O20 Mo4 O1 98.1(2) . .
O22 Mo4 O8 99.0(2) . .
O20 Mo4 O8 88.7(2) . .
O1 Mo4 O8 155.4(2) . .
O22 Mo4 O17 99.6(2) . .
O20 Mo4 O17 157.1(2) . .
O1 Mo4 O17 84.7(2) . .
O8 Mo4 O17 80.2(2) . .
O22 Mo4 O24 171.1(2) . .
O20 Mo4 O24 76.1(2) . .
O1 Mo4 O24 86.27(19) . .
O8 Mo4 O24 72.40(18) . .
O17 Mo4 O24 81.45(18) . .
O25 Mo5 O17 103.7(2) . 2_655
O25 Mo5 O8 101.4(2) . .
O17 Mo5 O8 98.3(2) 2_655 .
O25 Mo5 O3 95.8(2) . .
O17 Mo5 O3 157.3(2) 2_655 .
O8 Mo5 O3 89.1(2) . .
O25 Mo5 O11 99.5(2) . .
O17 Mo5 O11 84.6(2) 2_655 .
O8 Mo5 O11 157.4(2) . .
O3 Mo5 O11 80.6(2) . .
O25 Mo5 O24 168.1(2) . .
O17 Mo5 O24 88.20(19) 2_655 .
O8 Mo5 O24 75.87(19) . .
O3 Mo5 O24 72.74(19) . .
O11 Mo5 O24 81.89(18) . .
O19 Mo6 O11 105.1(2) . .
O19 Mo6 O2 100.8(2) . .
O11 Mo6 O2 98.9(2) . .
O19 Mo6 O1 100.6(2) . 2_655
O11 Mo6 O1 86.8(2) . 2_655
O2 Mo6 O1 155.5(2) . 2_655
O19 Mo6 O10 94.2(2) . .
O11 Mo6 O10 158.8(2) . .
O2 Mo6 O10 85.8(2) . .
O1 Mo6 O10 81.0(2) 2_655 .
O19 Mo6 O23 166.7(2) . .
O11 Mo6 O23 88.1(2) . .
O2 Mo6 O23 74.8(2) . .
O1 Mo6 O23 81.70(19) 2_655 .
O10 Mo6 O23 73.12(19) . .
N11 Cu1 N7 111.9(3) 7 .
N11 Cu1 N3 112.7(3) 7 .
N7 Cu1 N3 115.2(3) . .
N11 Cu1 N5 122.6(3) 7 .
N7 Cu1 N5 94.2(3) . .
N3 Cu1 N5 98.8(3) . .
N6 Cu2 N8 122.2(3) 7 .
N6 Cu2 N10 122.8(3) 7 7
N8 Cu2 N10 115.0(3) . 7
N13 Cu3 N9 169.7(3) . .
N12 Cu4 N16 129.4(3) . .
N12 Cu4 N14 120.6(3) . .
N16 Cu4 N14 106.4(3) . .
Mo4 O1 Mo6 152.2(3) . 2_655
Mo6 O2 Mo2 121.1(3) . .
Mo3 O3 Mo5 120.3(3) . .
Mo3 O4 Mo2 150.4(3) . .
Mo2 O5 Mo1 120.1(3) . .
Mo5 O8 Mo4 120.8(2) . .
Mo2 O9 Mo1 151.4(3) 2_655 .
Mo1 O10 Mo6 118.9(3) . .
Mo6 O11 Mo5 150.2(3) . .
Mo1 O14 Mo3 153.3(3) . 2_655
Mo5 O17 Mo4 152.2(3) 2_655 .
Mo4 O20 Mo3 120.2(3) . .
Si1 O23 Mo6 123.9(3) . .
Si1 O23 Mo1 123.9(3) . .
Mo6 O23 Mo1 91.40(16) . .
Si1 O23 Mo2 124.2(3) . .
Mo6 O23 Mo2 92.34(18) . .
Mo1 O23 Mo2 91.43(17) . .
Si1 O24 Mo5 124.9(2) . .
Si1 O24 Mo3 124.2(3) . .
Mo5 O24 Mo3 91.60(17) . .
Si1 O24 Mo4 124.4(3) . .
Mo5 O24 Mo4 90.85(16) . .
Mo3 O24 Mo4 90.77(16) . .
N2 N1 C4 111.6(7) . .
N2 N1 H1B 124.2 . .
C4 N1 H1B 124.2 . .
N3 N2 N1 108.5(7) . .
N2 N3 C5 107.5(7) . .
N2 N3 Cu1 120.1(6) . .
C5 N3 Cu1 132.2(6) . .
N5 N4 C12 110.4(6) . .
N5 N4 H4A 124.8 . .
C12 N4 H4A 124.8 . .
N6 N5 N4 108.5(6) . .
N6 N5 Cu1 125.0(5) . .
N4 N5 Cu1 126.5(5) . .
N5 N6 C7 108.5(6) . .
N5 N6 Cu2 121.3(5) . 7
C7 N6 Cu2 129.9(6) . 7
N8 N7 C18 107.2(7) . .
N8 N7 Cu1 122.3(6) . .
C18 N7 Cu1 130.0(6) . .
N7 N8 N9 110.3(7) . .
N7 N8 Cu2 123.6(6) . .
N9 N8 Cu2 125.9(5) . .
N8 N9 C13 107.8(7) . .
N8 N9 Cu3 121.5(5) . .
C13 N9 Cu3 130.6(7) . .
N11 N10 C28 106.7(7) . .
N11 N10 Cu2 121.4(6) . 7
C28 N10 Cu2 131.2(6) . 7
N10 N11 N12 112.3(7) . .
N10 N11 Cu1 124.2(6) . 7
N12 N11 Cu1 123.3(6) . 7
N11 N12 C30 105.3(7) . .
N11 N12 Cu4 122.5(6) . .
C30 N12 Cu4 132.1(6) . .
N14 N13 C23 107.8(7) . .
N14 N13 Cu3 122.1(6) . .
C23 N13 Cu3 130.1(7) . .
N13 N14 N15 108.9(7) . .
N13 N14 Cu4 122.0(6) . .
N15 N14 Cu4 128.9(6) . .
C21 N15 N14 111.3(8) . .
C21 N15 H15B 124.4 . .
N14 N15 H15B 124.4 . .
N17 N16 C31 110.2(9) . .
N17 N16 Cu4 122.1(8) . .
C31 N16 Cu4 126.8(7) . .
N16 N17 N18 104.5(9) . .
C35 N18 N17 112.6(9) . .
C35 N18 H18A 123.7 . .
N17 N18 H18A 123.7 . .
C6 C1 C2 122.5(10) . .
C6 C1 H1A 118.8 . .
C2 C1 H1A 118.8 . .
C3 C2 C1 121.4(11) . .
C3 C2 H2A 119.3 . .
C1 C2 H2A 119.3 . .
C2 C3 C4 116.1(11) . .
C2 C3 H3A 122.0 . .
C4 C3 H3A 122.0 . .
N1 C4 C3 132.5(10) . .
N1 C4 C5 103.5(8) . .
C3 C4 C5 124.0(10) . .
N3 C5 C4 108.8(8) . .
N3 C5 C6 131.6(9) . .
C4 C5 C6 119.6(9) . .
C1 C6 C5 116.4(10) . .
C1 C6 H6A 121.8 . .
C5 C6 H6A 121.8 . .
C12 C7 C8 122.1(8) . .
C12 C7 N6 107.7(7) . .
C8 C7 N6 130.2(7) . .
C9 C8 C7 115.6(8) . .
C9 C8 H8A 122.2 . .
C7 C8 H8A 122.2 . .
C8 C9 C10 122.7(9) . .
C8 C9 H9A 118.6 . .
C10 C9 H9A 118.6 . .
C11 C10 C9 122.1(8) . .
C11 C10 H10A 118.9 . .
C9 C10 H10A 118.9 . .
C10 C11 C12 115.1(8) . .
C10 C11 H11A 122.4 . .
C12 C11 H11A 122.4 . .
N4 C12 C7 104.9(7) . .
N4 C12 C11 132.8(8) . .
C7 C12 C11 122.3(8) . .
N9 C13 C18 106.5(8) . .
N9 C13 C14 131.4(9) . .
C18 C13 C14 122.1(8) . .
C15 C14 C13 117.1(10) . .
C15 C14 H14A 121.5 . .
C13 C14 H14A 121.5 . .
C14 C15 C16 121.1(10) . .
C14 C15 H15A 119.4 . .
C16 C15 H15A 119.4 . .
C17 C16 C15 122.3(10) . .
C17 C16 H16A 118.8 . .
C15 C16 H16A 118.8 . .
C16 C17 C18 117.3(10) . .
C16 C17 H17A 121.3 . .
C18 C17 H17A 121.3 . .
N7 C18 C13 108.2(8) . .
N7 C18 C17 131.8(9) . .
C13 C18 C17 120.1(9) . .
C22 C19 C20 123.6(12) . .
C22 C19 H19A 118.2 . .
C20 C19 H19A 118.2 . .
C24 C20 C19 123.4(11) . .
C24 C20 H20A 118.3 . .
C19 C20 H20A 118.3 . .
N15 C21 C23 105.3(8) . .
N15 C21 C24 133.5(11) . .
C23 C21 C24 121.2(10) . .
C19 C22 C23 114.4(11) . .
C19 C22 H22A 122.8 . .
C23 C22 H22A 122.8 . .
C21 C23 C22 122.8(9) . .
C21 C23 N13 106.7(8) . .
C22 C23 N13 130.5(9) . .
C20 C24 C21 114.5(11) . .
C20 C24 H24A 122.8 . .
C21 C24 H24A 122.8 . .
C27 C25 C26 122.8(9) . .
C27 C25 H25A 118.6 . .
C26 C25 H25A 118.6 . .
C29 C26 C25 119.2(9) . .
C29 C26 H26A 120.4 . .
C25 C26 H26A 120.4 . .
C25 C27 C28 117.3(9) . .
C25 C27 H27A 121.3 . .
C28 C27 H27A 121.3 . .
N10 C28 C30 108.3(7) . .
N10 C28 C27 132.2(8) . .
C30 C28 C27 119.5(9) . .
C26 C29 C30 117.9(9) . .
C26 C29 H29A 121.0 . .
C30 C29 H29A 121.0 . .
C28 C30 C29 123.2(8) . .
C28 C30 N12 107.3(8) . .
C29 C30 N12 129.5(8) . .
C35 C31 N16 108.7(12) . .
C35 C31 C34 121.1(12) . .
N16 C31 C34 130.2(10) . .
C36 C32 C33 125.8(16) . .
C36 C32 H32A 117.1 . .
C33 C32 H32A 117.1 . .
C32 C33 C35 112.5(13) . .
C32 C33 H33A 123.7 . .
C35 C33 H33A 123.7 . .
C36 C34 C31 116.3(13) . .
C36 C34 H34A 121.8 . .
C31 C34 H34A 121.8 . .
N18 C35 C31 103.9(12) . .
N18 C35 C33 133.3(13) . .
C31 C35 C33 122.8(14) . .
C32 C36 C34 121.4(15) . .
C32 C36 H36A 119.3 . .
C34 C36 H36A 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O24 1.625(5) 2_655
Si1 O24 1.625(5) .
Si1 O23 1.631(5) .
Si1 O23 1.631(5) 2_655
Mo1 O21 1.691(5) .
Mo1 O14 1.824(5) .
Mo1 O10 1.837(5) .
Mo1 O5 2.006(6) .
Mo1 O9 2.029(5) .
Mo1 O23 2.336(5) .
Mo2 O16 1.682(6) .
Mo2 O9 1.814(5) 2_655
Mo2 O5 1.864(6) .
Mo2 O4 1.991(6) .
Mo2 O2 2.016(5) .
Mo2 O23 2.349(5) .
Mo3 O13 1.684(6) .
Mo3 O4 1.838(6) .
Mo3 O3 1.840(5) .
Mo3 O14 2.009(5) 2_655
Mo3 O20 2.035(5) .
Mo3 O24 2.337(5) .
Mo4 O22 1.665(5) .
Mo4 O20 1.820(5) .
Mo4 O1 1.822(5) .
Mo4 O8 1.996(5) .
Mo4 O17 2.030(5) .
Mo4 O24 2.358(5) .
Mo5 O25 1.683(5) .
Mo5 O17 1.816(5) 2_655
Mo5 O8 1.839(5) .
Mo5 O3 2.012(5) .
Mo5 O11 2.037(5) .
Mo5 O24 2.324(5) .
Mo6 O19 1.686(5) .
Mo6 O11 1.802(5) .
Mo6 O2 1.861(5) .
Mo6 O1 1.990(5) 2_655
Mo6 O10 2.040(6) .
Mo6 O23 2.332(5) .
Cu1 N11 2.003(7) 7
Cu1 N7 2.026(8) .
Cu1 N3 2.040(7) .
Cu1 N5 2.168(7) .
Cu2 N6 1.947(6) 7
Cu2 N8 1.961(7) .
Cu2 N10 1.962(7) 7
Cu3 N13 1.868(7) .
Cu3 N9 1.882(7) .
Cu4 N12 1.918(7) .
Cu4 N16 1.954(8) .
Cu4 N14 2.003(8) .
O1 Mo6 1.990(5) 2_655
O9 Mo2 1.814(5) 2_655
O14 Mo3 2.009(5) 2_655
O17 Mo5 1.816(5) 2_655
N1 N2 1.339(9) .
N1 C4 1.349(11) .
N1 H1B 0.8600 .
N2 N3 1.306(9) .
N3 C5 1.383(11) .
N4 N5 1.349(8) .
N4 C12 1.360(10) .
N4 H4A 0.8600 .
N5 N6 1.302(8) .
N6 C7 1.391(10) .
N6 Cu2 1.946(6) 7
N7 N8 1.330(9) .
N7 C18 1.363(11) .
N8 N9 1.351(9) .
N9 C13 1.359(10) .
N10 N11 1.331(9) .
N10 C28 1.356(10) .
N10 Cu2 1.962(7) 7
N11 N12 1.333(9) .
N11 Cu1 2.003(7) 7
N12 C30 1.395(10) .
N13 N14 1.290(9) .
N13 C23 1.417(10) .
N14 N15 1.338(9) .
N15 C21 1.337(11) .
N15 H15B 0.8600 .
N16 N17 1.270(10) .
N16 C31 1.394(12) .
N17 N18 1.394(13) .
N18 C35 1.326(16) .
N18 H18A 0.8600 .
C1 C6 1.376(14) .
C1 C2 1.391(15) .
C1 H1A 0.9300 .
C2 C3 1.369(14) .
C2 H2A 0.9300 .
C3 C4 1.371(12) .
C3 H3A 0.9300 .
C4 C5 1.385(12) .
C5 C6 1.401(12) .
C6 H6A 0.9300 .
C7 C12 1.379(10) .
C7 C8 1.387(11) .
C8 C9 1.376(12) .
C8 H8A 0.9300 .
C9 C10 1.396(12) .
C9 H9A 0.9300 .
C10 C11 1.372(11) .
C10 H10A 0.9300 .
C11 C12 1.411(11) .
C11 H11A 0.9300 .
C13 C18 1.389(12) .
C13 C14 1.397(12) .
C14 C15 1.372(12) .
C14 H14A 0.9300 .
C15 C16 1.414(14) .
C15 H15A 0.9300 .
C16 C17 1.350(13) .
C16 H16A 0.9300 .
C17 C18 1.424(12) .
C17 H17A 0.9300 .
C19 C22 1.351(14) .
C19 C20 1.386(16) .
C19 H19A 0.9300 .
C20 C24 1.335(15) .
C20 H20A 0.9300 .
C21 C23 1.377(12) .
C21 C24 1.428(12) .
C22 C23 1.390(12) .
C22 H22A 0.9300 .
C24 H24A 0.9300 .
C25 C27 1.357(12) .
C25 C26 1.423(13) .
C25 H25A 0.9300 .
C26 C29 1.367(12) .
C26 H26A 0.9300 .
C27 C28 1.415(11) .
C27 H27A 0.9300 .
C28 C30 1.370(11) .
C29 C30 1.389(12) .
C29 H29A 0.9300 .
C31 C35 1.342(14) .
C31 C34 1.403(14) .
C32 C36 1.342(17) .
C32 C33 1.355(19) .
C32 H32A 0.9300 .
C33 C35 1.457(17) .
C33 H33A 0.9300 .
C34 C36 1.382(15) .
C34 H34A 0.9300 .
C36 H36A 0.9300 .
