#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:45:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180052 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/46/7034662.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_7034662
loop_
_publ_author_name
'Zhao, De-Chuan'
'Hu, Yang-Yang'
'Ding, Hong'
'Guo, Hai-Yang'
'Cui, Xiao-Bing'
'Zhang, Xiao'
'Huo, Qi-Sheng'
'Xu, Ji-Qing'
_publ_section_title
;
 Polyoxometalate-based organic-inorganic hybrid compounds containing
 transition metal mixed-organic-ligand complexes of N-containing and
 pyridinecarboxylate ligands.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8971
_journal_page_last               8983
_journal_paper_doi               10.1039/c5dt00201j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C36 H35 Cu3 N7 O46 Si W12'
_chemical_formula_weight         3726.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-09 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.508(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.4183(7)
_cell_length_b                   12.9661(3)
_cell_length_c                   22.7238(7)
_cell_measurement_reflns_used    8735
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.16
_cell_volume                     6503.9(3)
_computing_data_collection       'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0988
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47065
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    22.209
_exptl_absorpt_correction_T_max  0.1014
_exptl_absorpt_correction_T_min  0.0626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6625
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.209
_refine_diff_density_min         -2.631
_refine_diff_density_rms         0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         16161
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0447
_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)+(0.0305P)²+30.0186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                10006
_reflns_number_total             16161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00201j2.cif
_cod_data_source_block           k1
_cod_depositor_comments
'Adding full bibliography for 7034662--7034666.cif.'
_cod_original_sg_symbol_H-M      p2(1)/c
_cod_database_code               7034662
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
W1 W -0.35447(3) 0.46549(4) -0.21419(3) 0.02149(14) Uani 1 1 d .
W2 W -0.17559(3) 0.70249(5) -0.16046(3) 0.02388(14) Uani 1 1 d .
W3 W -0.20584(3) 0.42787(5) -0.13670(3) 0.02374(14) Uani 1 1 d .
W4 W -0.32781(3) 0.38808(4) -0.41795(3) 0.02011(13) Uani 1 1 d .
W5 W -0.27852(3) 0.27710(4) -0.25822(3) 0.02438(15) Uani 1 1 d .
W6 W -0.40370(3) 0.57558(4) -0.37427(3) 0.02056(13) Uani 1 1 d .
W7 W -0.32353(3) 0.73842(4) -0.23860(3) 0.01975(13) Uani 1 1 d .
W8 W -0.16555(3) 0.34408(4) -0.33283(3) 0.01832(13) Uani 1 1 d .
W9 W -0.09247(3) 0.49551(4) -0.21045(3) 0.01817(13) Uani 1 1 d .
W10 W -0.29974(3) 0.63429(4) -0.44088(3) 0.01999(13) Uani 1 1 d .
W11 W -0.22107(3) 0.80084(4) -0.30557(3) 0.01966(13) Uani 1 1 d .
W12 W -0.13742(3) 0.59239(4) -0.35521(3) 0.01691(13) Uani 1 1 d .
Cu3 Cu -0.03892(8) -0.18324(14) -0.37489(9) 0.0249(4) Uani 1 1 d .
Cu1 Cu -0.42289(8) 0.00401(13) -0.57455(9) 0.0220(4) Uani 1 1 d .
Cu2 Cu -0.34877(8) 0.22103(13) -0.56986(9) 0.0213(4) Uani 1 1 d .
Si1 Si -0.24841(15) 0.5373(2) -0.28689(16) 0.0061(6) Uani 1 1 d .
O1 O -0.1402(5) 0.2394(8) -0.3605(5) 0.031(3) Uani 1 1 d .
O41 O -0.4159(4) 0.1469(7) -0.5607(5) 0.025(2) Uani 1 1 d .
O2 O -0.3710(4) 0.6866(7) -0.3171(5) 0.024(2) Uani 1 1 d .
OW1 O -0.0581(5) -0.1603(8) -0.2980(5) 0.028(2) Uani 1 1 d .
O3 O -0.1970(5) 0.5744(8) -0.1342(5) 0.028(3) Uani 1 1 d .
O4 O -0.3554(5) 0.2928(8) -0.4721(5) 0.030(3) Uani 1 1 d .
O5 O -0.1710(6) 0.3943(8) -0.0617(5) 0.037(3) Uani 1 1 d .
O6 O -0.2872(5) 0.4432(8) -0.1377(5) 0.025(2) Uani 1 1 d .
O7 O -0.2898(5) 0.1498(8) -0.2594(6) 0.040(3) Uani 1 1 d .
O8 O -0.1312(5) 0.7573(8) -0.0932(5) 0.036(3) Uani 1 1 d .
O9 O -0.1698(5) 0.8038(7) -0.2195(5) 0.024(2) Uani 1 1 d .
O10 O -0.3948(4) 0.4973(7) -0.3003(5) 0.023(2) Uani 1 1 d .
O11 O -0.3011(4) 0.5349(6) -0.3553(4) 0.015(2) Uani 1 1 d .
O12 O -0.3368(4) 0.6105(7) -0.2051(5) 0.025(2) Uani 1 1 d .
O14 O -0.4015(5) 0.4487(7) -0.4181(5) 0.026(2) Uani 1 1 d .
O15 O -0.3748(5) 0.8175(7) -0.2222(5) 0.030(3) Uani 1 1 d .
O16 O -0.4794(4) 0.6033(8) -0.3991(5) 0.030(3) Uani 1 1 d .
O17 O -0.1161(4) 0.6213(7) -0.1835(4) 0.022(2) Uani 1 1 d .
O18 O -0.3196(4) 0.4960(8) -0.4715(5) 0.024(2) Uani 1 1 d .
O19 O -0.1849(4) 0.5046(6) -0.2942(4) 0.016(2) Uani 1 1 d .
O20 O -0.0209(4) 0.4790(8) -0.1586(5) 0.028(3) Uani 1 1 d .
O21 O -0.3463(5) 0.3246(7) -0.2355(5) 0.027(2) Uani 1 1 d .
O22 O -0.2043(5) 0.9182(7) -0.3284(5) 0.029(3) Uani 1 1 d .
O23 O -0.3226(4) 0.3185(7) -0.3431(5) 0.022(2) Uani 1 1 d .
O24 O -0.1397(5) 0.4303(7) -0.1680(5) 0.023(2) Uani 1 1 d .
O25 O -0.2743(4) 0.7449(7) -0.3807(4) 0.019(2) Uani 1 1 d .
O26 O -0.2424(4) 0.3665(7) -0.3949(4) 0.020(2) Uani 1 1 d .
O27 O -0.4113(5) 0.4574(8) -0.1836(5) 0.029(3) Uani 1 1 d .
O28 O -0.2428(4) 0.6530(7) -0.2579(4) 0.0132(19) Uani 1 1 d .
O29 O -0.3060(5) 0.6943(8) -0.5095(5) 0.031(3) Uani 1 1 d .
O30 O -0.2155(4) 0.5977(7) -0.4142(4) 0.017(2) Uani 1 1 d .
O31 O -0.2528(4) 0.7569(7) -0.1651(5) 0.022(2) Uani 1 1 d .
O32 O -0.2877(5) 0.8364(7) -0.2805(5) 0.024(2) Uani 1 1 d .
O33 O -0.3807(5) 0.6480(7) -0.4373(5) 0.024(2) Uani 1 1 d .
O34 O -0.2278(5) 0.2934(7) -0.1721(5) 0.027(2) Uani 1 1 d .
O35 O -0.1589(4) 0.7144(7) -0.3193(5) 0.019(2) Uani 1 1 d .
O36 O -0.1322(4) 0.4512(7) -0.3734(5) 0.022(2) Uani 1 1 d .
O37 O -0.0935(4) 0.6444(8) -0.3954(5) 0.026(2) Uani 1 1 d .
O38 O -0.0760(4) 0.5692(7) -0.2761(4) 0.020(2) Uani 1 1 d .
O39 O -0.2657(4) 0.4570(6) -0.2407(4) 0.017(2) Uani 1 1 d .
O40 O -0.0981(4) 0.3734(7) -0.2600(5) 0.021(2) Uani 1 1 d .
O13 O -0.2087(4) 0.2891(7) -0.2837(4) 0.020(2) Uani 1 1 d .
O42 O -0.3354(4) -0.0255(8) -0.5405(5) 0.028(2) Uani 1 1 d .
O43 O -0.2890(4) 0.1274(7) -0.5150(4) 0.019(2) Uani 1 1 d .
N1 N -0.5119(6) 0.0100(9) -0.5868(7) 0.027(3) Uani 1 1 d .
C1 C -0.5444(7) 0.0927(11) -0.5827(9) 0.035(4) Uani 1 1 d .
H1A H -0.5248 0.1560 -0.5729 0.042 Uiso 1 1 calc R
C2 C -0.6055(7) 0.0881(12) -0.5922(8) 0.034(4) Uani 1 1 d .
H2A H -0.6267 0.1476 -0.5895 0.040 Uiso 1 1 calc R
C3 C -0.6349(8) -0.0043(12) -0.6057(9) 0.039(4) Uani 1 1 d .
H3A H -0.6763 -0.0092 -0.6126 0.046 Uiso 1 1 calc R
C4 C -0.6014(7) -0.0897(13) -0.6088(10) 0.044(5) Uani 1 1 d .
H4A H -0.6202 -0.1538 -0.6173 0.053 Uiso 1 1 calc R
C5 C -0.5418(7) -0.0819(11) -0.5998(9) 0.032(4) Uani 1 1 d .
C6 C -0.5029(7) -0.1674(11) -0.6061(8) 0.025(4) Uani 1 1 d .
C7 C -0.5217(8) -0.2675(13) -0.6200(8) 0.038(4) Uani 1 1 d U
H7A H -0.5620 -0.2848 -0.6272 0.046 Uiso 1 1 calc R
C8 C -0.4796(9) -0.3454(13) -0.6234(11) 0.058(6) Uani 1 1 d .
H8A H -0.4913 -0.4140 -0.6308 0.069 Uiso 1 1 calc R
C9 C -0.4215(7) -0.3152(12) -0.6154(8) 0.029(4) Uani 1 1 d .
H9A H -0.3931 -0.3630 -0.6187 0.035 Uiso 1 1 calc R
C10 C -0.4053(7) -0.2131(11) -0.6025(8) 0.030(4) Uani 1 1 d .
H10A H -0.3656 -0.1938 -0.5968 0.035 Uiso 1 1 calc R
N2 N -0.4440(6) -0.1412(9) -0.5979(6) 0.027(3) Uani 1 1 d .
N3 N -0.3995(5) 0.2983(9) -0.6431(6) 0.021(3) Uani 1 1 d .
C11 C -0.4558(8) 0.2782(13) -0.6780(8) 0.035(4) Uani 1 1 d .
H11A H -0.4742 0.2205 -0.6679 0.042 Uiso 1 1 calc R
C12 C -0.4897(7) 0.3369(14) -0.7289(8) 0.036(4) Uani 1 1 d .
H12A H -0.5298 0.3210 -0.7516 0.044 Uiso 1 1 calc R
C13 C -0.4599(9) 0.4218(14) -0.7439(8) 0.040(4) Uani 1 1 d .
H13A H -0.4809 0.4638 -0.7772 0.048 Uiso 1 1 calc R
C14 C -0.4021(8) 0.4437(13) -0.7115(8) 0.039(4) Uani 1 1 d .
H14A H -0.3821 0.4977 -0.7232 0.046 Uiso 1 1 calc R
C15 C -0.3726(7) 0.3822(12) -0.6588(8) 0.029(4) Uani 1 1 d .
C16 C -0.3093(6) 0.3985(11) -0.6137(7) 0.023(3) Uani 1 1 d .
C17 C -0.2759(10) 0.4869(13) -0.6175(9) 0.049(5) Uani 1 1 d .
H17A H -0.2908 0.5346 -0.6495 0.059 Uiso 1 1 calc R
C18 C -0.2198(8) 0.5005(13) -0.5717(10) 0.042(5) Uani 1 1 d .
H18A H -0.1968 0.5590 -0.5717 0.050 Uiso 1 1 calc R
C19 C -0.1986(7) 0.4260(12) -0.5261(8) 0.029(4) Uani 1 1 d .
H19A H -0.1618 0.4340 -0.4942 0.034 Uiso 1 1 calc R
C20 C -0.2337(7) 0.3398(11) -0.5295(7) 0.023(3) Uani 1 1 d .
H20A H -0.2187 0.2877 -0.5003 0.028 Uiso 1 1 calc R
C21 C -0.0275(8) -0.1343(13) -0.4970(8) 0.034(4) Uani 1 1 d U
H21A H -0.0608 -0.0915 -0.5029 0.041 Uiso 1 1 calc R
C22 C -0.0010(9) -0.1402(15) -0.5450(9) 0.049(5) Uani 1 1 d .
H22A H -0.0175 -0.1032 -0.5819 0.058 Uiso 1 1 calc R
C23 C 0.0482(9) -0.2003(16) -0.5362(11) 0.055(6) Uani 1 1 d .
H23A H 0.0672 -0.2048 -0.5661 0.066 Uiso 1 1 calc R
C24 C 0.0697(8) -0.2562(14) -0.4797(9) 0.041(5) Uani 1 1 d .
H24A H 0.1029 -0.2995 -0.4727 0.049 Uiso 1 1 calc R
C25 C 0.0429(7) -0.2482(12) -0.4350(8) 0.027(4) Uani 1 1 d .
C26 C 0.0620(7) -0.2997(11) -0.3748(8) 0.026(4) Uani 1 1 d .
C27 C 0.1109(9) -0.3678(14) -0.3581(10) 0.053(6) Uani 1 1 d .
H27A H 0.1334 -0.3784 -0.3844 0.063 Uiso 1 1 calc R
C28 C 0.1250(10) -0.4187(17) -0.3025(10) 0.067(7) Uani 1 1 d .
H28A H 0.1573 -0.4648 -0.2908 0.080 Uiso 1 1 calc R
C30 C 0.0428(7) -0.3297(12) -0.2846(7) 0.029(4) Uani 1 1 d .
H30A H 0.0190 -0.3160 -0.2600 0.035 Uiso 1 1 calc R
C31 C -0.1308(7) -0.0188(11) -0.4098(8) 0.027(4) Uani 1 1 d .
H31A H -0.1010 0.0167 -0.3789 0.033 Uiso 1 1 calc R
C32 C -0.1848(7) 0.0301(11) -0.4382(7) 0.027(4) Uani 1 1 d .
H32A H -0.1905 0.0979 -0.4280 0.032 Uiso 1 1 calc R
C33 C -0.2302(6) -0.0223(10) -0.4818(7) 0.018(3) Uani 1 1 d U
C34 C -0.2183(6) -0.1208(10) -0.4969(7) 0.021(3) Uani 1 1 d .
H34A H -0.2477 -0.1579 -0.5273 0.025 Uiso 1 1 calc R
C35 C -0.1618(7) -0.1644(12) -0.4665(8) 0.030(4) Uani 1 1 d .
H35A H -0.1545 -0.2315 -0.4765 0.036 Uiso 1 1 calc R
C36 C -0.2896(6) 0.0318(10) -0.5154(6) 0.014(3) Uani 1 1 d U
N4 N -0.2876(5) 0.3270(9) -0.5722(6) 0.021(3) Uani 1 1 d .
N5 N -0.0067(6) -0.1865(9) -0.4452(6) 0.026(3) Uani 1 1 d .
N6 N 0.0303(5) -0.2815(9) -0.3385(6) 0.022(3) Uani 1 1 d .
N7 N -0.1182(5) -0.1141(9) -0.4238(6) 0.022(3) Uani 1 1 d .
C29 C 0.0907(9) -0.4016(13) -0.2627(9) 0.046(5) Uani 1 1 d .
H29A H 0.0991 -0.4353 -0.2246 0.055 Uiso 1 1 calc R
OW2 O 0.0021(9) 0.360(2) -0.3243(8) 0.127(9) Uani 1 1 d .
OW3 O 0.0590(17) 1.068(3) 0.0122(18) 0.236(14) Uani 1 1 d U
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'
Si Si 0.0817 0.0704 '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
O27 W1 O10 104.2(5) . .
O27 W1 O21 101.7(5) . .
O10 W1 O21 90.2(4) . .
O27 W1 O12 100.8(5) . .
O10 W1 O12 85.1(4) . .
O21 W1 O12 157.6(4) . .
O27 W1 O6 97.8(5) . .
O10 W1 O6 157.8(4) . .
O21 W1 O6 88.0(4) . .
O12 W1 O6 88.2(4) . .
O27 W1 O39 169.2(4) . .
O10 W1 O39 85.7(4) . .
O21 W1 O39 73.7(4) . .
O12 W1 O39 84.0(4) . .
O6 W1 O39 72.5(4) . .
O8 W2 O3 103.4(5) . .
O8 W2 O31 100.3(5) . .
O3 W2 O31 89.8(4) . .
O8 W2 O9 100.3(5) . .
O3 W2 O9 156.0(4) . .
O31 W2 O9 89.7(4) . .
O8 W2 O17 101.1(5) . .
O3 W2 O17 84.2(4) . .
O31 W2 O17 158.6(4) . .
O9 W2 O17 87.6(4) . .
O8 W2 O28 170.9(4) . .
O3 W2 O28 83.8(4) . .
O31 W2 O28 73.9(4) . .
O9 W2 O28 73.0(4) . .
O17 W2 O28 85.0(4) . .
O5 W3 O24 101.7(5) . .
O5 W3 O6 100.6(5) . .
O24 W3 O6 157.7(4) . .
O5 W3 O3 102.5(5) . .
O24 W3 O3 84.3(4) . .
O6 W3 O3 89.7(4) . .
O5 W3 O34 99.3(5) . .
O24 W3 O34 89.7(4) . .
O6 W3 O34 87.9(4) . .
O3 W3 O34 158.2(4) . .
O5 W3 O39 171.4(5) . .
O24 W3 O39 84.7(4) . .
O6 W3 O39 73.2(4) . .
O3 W3 O39 83.8(4) . .
O34 W3 O39 74.8(4) . .
O4 W4 O23 101.4(5) . .
O4 W4 O14 100.0(5) . .
O23 W4 O14 89.1(4) . .
O4 W4 O18 99.5(5) . .
O23 W4 O18 159.0(4) . .
O14 W4 O18 88.9(4) . .
O4 W4 O26 101.6(4) . .
O23 W4 O26 86.4(4) . .
O14 W4 O26 158.4(4) . .
O18 W4 O26 87.9(4) . .
O4 W4 O11 171.0(4) . .
O23 W4 O11 85.2(4) . .
O14 W4 O11 73.8(4) . .
O18 W4 O11 74.1(4) . .
O26 W4 O11 84.8(4) . .
O7 W5 O13 102.8(5) . .
O7 W5 O21 100.4(5) . .
O13 W5 O21 156.7(4) . .
O7 W5 O34 99.4(5) . .
O13 W5 O34 89.9(4) . .
O21 W5 O34 88.7(4) . .
O7 W5 O23 103.3(5) . .
O13 W5 O23 84.4(4) . .
O21 W5 O23 88.0(4) . .
O34 W5 O23 157.2(4) . .
O7 W5 O39 170.5(5) . .
O13 W5 O39 84.1(4) . .
O21 W5 O39 73.1(4) . .
O34 W5 O39 73.8(4) . .
O23 W5 O39 83.7(3) . .
O16 W6 O10 101.4(5) . .
O16 W6 O2 101.6(5) . .
O10 W6 O2 84.4(4) . .
O16 W6 O14 102.2(5) . .
O10 W6 O14 89.3(4) . .
O2 W6 O14 156.1(4) . .
O16 W6 O33 99.7(5) . .
O10 W6 O33 158.8(4) . .
O2 W6 O33 89.4(4) . .
O14 W6 O33 88.3(4) . .
O16 W6 O11 171.8(4) . .
O10 W6 O11 85.2(4) . .
O2 W6 O11 83.8(4) . .
O14 W6 O11 72.7(4) . .
O33 W6 O11 74.0(4) . .
O15 W7 O2 100.6(5) . .
O15 W7 O12 102.5(5) . .
O2 W7 O12 86.8(4) . .
O15 W7 O31 101.5(5) . .
O2 W7 O31 157.9(4) . .
O12 W7 O31 88.2(4) . .
O15 W7 O32 99.5(5) . .
O2 W7 O32 89.1(4) . .
O12 W7 O32 158.0(4) . .
O31 W7 O32 87.5(4) . .
O15 W7 O28 170.8(4) . .
O2 W7 O28 85.0(4) . .
O12 W7 O28 85.0(4) . .
O31 W7 O28 73.1(4) . .
O32 W7 O28 73.2(4) . .
O1 W8 O13 104.1(5) . .
O1 W8 O26 102.2(5) . .
O13 W8 O26 86.3(4) . .
O1 W8 O40 101.0(5) . .
O13 W8 O40 90.7(4) . .
O26 W8 O40 156.6(4) . .
O1 W8 O36 98.5(5) . .
O13 W8 O36 157.4(4) . .
O26 W8 O36 88.3(4) . .
O40 W8 O36 85.6(4) . .
O1 W8 O19 169.7(4) . .
O13 W8 O19 84.6(4) . .
O26 W8 O19 83.7(4) . .
O40 W8 O19 73.0(3) . .
O36 W8 O19 73.0(3) . .
O20 W9 O17 102.1(4) . .
O20 W9 O24 101.4(5) . .
O17 W9 O24 86.3(4) . .
O20 W9 O38 101.2(5) . .
O17 W9 O38 88.8(4) . .
O24 W9 O38 157.4(4) . .
O20 W9 O40 99.2(4) . .
O17 W9 O40 158.6(4) . .
O24 W9 O40 89.6(4) . .
O38 W9 O40 87.0(4) . .
O20 W9 O19 170.4(4) . .
O17 W9 O19 85.9(4) . .
O24 W9 O19 84.2(4) . .
O38 W9 O19 73.5(4) . .
O40 W9 O19 72.8(4) . .
O29 W10 O30 99.7(5) . .
O29 W10 O18 99.1(5) . .
O30 W10 O18 89.0(4) . .
O29 W10 O33 102.2(5) . .
O30 W10 O33 158.1(4) . .
O18 W10 O33 88.8(4) . .
O29 W10 O25 102.7(5) . .
O30 W10 O25 85.3(4) . .
O18 W10 O25 158.1(4) . .
O33 W10 O25 88.7(4) . .
O29 W10 O11 171.8(4) . .
O30 W10 O11 84.2(4) . .
O18 W10 O11 73.7(4) . .
O33 W10 O11 74.3(4) . .
O25 W10 O11 84.7(3) . .
O22 W11 O32 99.9(4) . .
O22 W11 O25 102.6(5) . .
O32 W11 O25 90.3(4) . .
O22 W11 O9 99.4(5) . .
O32 W11 O9 89.2(4) . .
O25 W11 O9 157.7(4) . .
O22 W11 O35 101.8(4) . .
O32 W11 O35 158.2(4) . .
O25 W11 O35 86.4(4) . .
O9 W11 O35 85.9(4) . .
O22 W11 O28 170.2(4) . .
O32 W11 O28 74.4(3) . .
O25 W11 O28 85.7(4) . .
O9 W11 O28 72.8(4) . .
O35 W11 O28 83.8(3) . .
O37 W12 O30 102.7(4) . .
O37 W12 O36 99.7(4) . .
O30 W12 O36 89.9(4) . .
O37 W12 O38 99.5(4) . .
O30 W12 O38 157.8(4) . .
O36 W12 O38 88.3(4) . .
O37 W12 O35 100.9(4) . .
O30 W12 O35 86.7(4) . .
O36 W12 O35 159.3(4) . .
O38 W12 O35 87.3(4) . .
O37 W12 O19 171.4(4) . .
O30 W12 O19 84.2(4) . .
O36 W12 O19 74.8(4) . .
O38 W12 O19 74.0(4) . .
O35 W12 O19 84.6(3) . .
OW1 Cu3 N5 168.8(5) . .
OW1 Cu3 N6 97.1(5) . .
N5 Cu3 N6 81.1(5) . .
OW1 Cu3 N7 88.9(5) . .
N5 Cu3 N7 95.4(5) . .
N6 Cu3 N7 166.2(5) . .
OW1 Cu3 O20 82.8(4) . 2_544
N5 Cu3 O20 86.4(4) . 2_544
N6 Cu3 O20 96.6(4) . 2_544
N7 Cu3 O20 96.4(4) . 2_544
OW1 Cu3 O37 92.6(4) . 1_545
N5 Cu3 O37 97.9(4) . 1_545
N6 Cu3 O37 78.8(4) . 1_545
N7 Cu3 O37 88.6(4) . 1_545
O20 Cu3 O37 173.1(3) 2_544 1_545
O41 Cu1 O42 96.0(4) . .
O41 Cu1 N2 170.6(5) . .
O42 Cu1 N2 93.1(5) . .
O41 Cu1 N1 90.8(5) . .
O42 Cu1 N1 162.9(5) . .
N2 Cu1 N1 81.0(5) . .
O41 Cu1 O27 86.5(4) . 4_565
O42 Cu1 O27 89.2(4) . 4_565
N2 Cu1 O27 91.4(5) . 4_565
N1 Cu1 O27 106.9(5) . 4_565
O41 Cu1 Cu2 30.1(3) . .
O42 Cu1 Cu2 71.7(3) . .
N2 Cu1 Cu2 155.1(4) . .
N1 Cu1 Cu2 118.9(3) . .
O27 Cu1 Cu2 69.4(2) 4_565 .
O41 Cu2 O43 93.3(4) . .
O41 Cu2 N3 93.6(5) . .
O43 Cu2 N3 163.3(5) . .
O41 Cu2 N4 166.2(5) . .
O43 Cu2 N4 94.4(5) . .
N3 Cu2 N4 82.1(5) . .
O41 Cu2 O4 77.9(4) . .
O43 Cu2 O4 84.7(4) . .
N3 Cu2 O4 111.7(4) . .
N4 Cu2 O4 91.5(4) . .
O41 Cu2 Cu1 29.5(3) . .
O43 Cu2 Cu1 75.4(3) . .
N3 Cu2 Cu1 104.2(4) . .
N4 Cu2 Cu1 164.3(3) . .
O4 Cu2 Cu1 99.3(2) . .
O19 Si1 O39 109.7(5) . .
O19 Si1 O28 109.4(5) . .
O39 Si1 O28 109.5(5) . .
O19 Si1 O11 109.2(5) . .
O39 Si1 O11 109.4(5) . .
O28 Si1 O11 109.7(5) . .
Cu1 O41 Cu2 120.4(5) . .
W7 O2 W6 152.2(6) . .
W2 O3 W3 154.6(6) . .
W4 O4 Cu2 143.1(6) . .
W3 O6 W1 122.4(5) . .
W2 O9 W11 122.2(5) . .
W1 O10 W6 152.1(6) . .
Si1 O11 W4 124.1(5) . .
Si1 O11 W10 124.4(5) . .
W4 O11 W10 91.0(3) . .
Si1 O11 W6 124.9(5) . .
W4 O11 W6 91.2(3) . .
W10 O11 W6 91.2(3) . .
W7 O12 W1 150.7(6) . .
W4 O14 W6 122.2(5) . .
W9 O17 W2 149.9(6) . .
W4 O18 W10 121.2(5) . .
Si1 O19 W12 124.8(5) . .
Si1 O19 W9 124.1(5) . .
W12 O19 W9 90.7(3) . .
Si1 O19 W8 124.7(5) . .
W12 O19 W8 91.2(3) . .
W9 O19 W8 91.0(3) . .
W9 O20 Cu3 129.4(5) . 2_554
W1 O21 W5 122.2(5) . .
W4 O23 W5 151.7(5) . .
W9 O24 W3 152.0(5) . .
W11 O25 W10 151.4(5) . .
W8 O26 W4 150.5(6) . .
W1 O27 Cu1 135.7(6) . 4_566
Si1 O28 W2 125.1(5) . .
Si1 O28 W11 124.7(5) . .
W2 O28 W11 91.8(3) . .
Si1 O28 W7 123.2(5) . .
W2 O28 W7 91.3(3) . .
W11 O28 W7 90.8(3) . .
W12 O30 W10 152.9(5) . .
W2 O31 W7 121.6(5) . .
W11 O32 W7 121.7(5) . .
W10 O33 W6 120.5(5) . .
W3 O34 W5 120.8(5) . .
W12 O35 W11 149.2(5) . .
W12 O36 W8 121.1(5) . .
W12 O37 Cu3 126.8(5) . 1_565
W12 O38 W9 121.7(5) . .
Si1 O39 W3 124.1(5) . .
Si1 O39 W1 124.7(5) . .
W3 O39 W1 91.8(3) . .
Si1 O39 W5 124.6(5) . .
W3 O39 W5 90.6(3) . .
W1 O39 W5 90.9(3) . .
W8 O40 W9 123.2(5) . .
W8 O13 W5 153.3(5) . .
C36 O42 Cu1 132.3(9) . .
C36 O43 Cu2 127.7(9) . .
C1 N1 C5 116.9(14) . .
C1 N1 Cu1 127.6(10) . .
C5 N1 Cu1 115.5(10) . .
N1 C1 C2 122.8(14) . .
N1 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C3 C2 C1 119.5(15) . .
C3 C2 H2A 120.2 . .
C1 C2 H2A 120.2 . .
C2 C3 C4 117.8(16) . .
C2 C3 H3A 121.1 . .
C4 C3 H3A 121.1 . .
C5 C4 C3 120.9(16) . .
C5 C4 H4A 119.6 . .
C3 C4 H4A 119.6 . .
C4 C5 N1 122.1(14) . .
C4 C5 C6 125.0(13) . .
N1 C5 C6 112.8(13) . .
N2 C6 C7 119.8(15) . .
N2 C6 C5 115.3(12) . .
C7 C6 C5 124.9(14) . .
C6 C7 C8 120.4(17) . .
C6 C7 H7A 119.8 . .
C8 C7 H7A 119.8 . .
C9 C8 C7 117.6(15) . .
C9 C8 H8A 121.2 . .
C7 C8 H8A 121.2 . .
C8 C9 C10 119.4(15) . .
C8 C9 H9A 120.3 . .
C10 C9 H9A 120.3 . .
N2 C10 C9 122.9(15) . .
N2 C10 H10A 118.5 . .
C9 C10 H10A 118.5 . .
C10 N2 C6 119.8(13) . .
C10 N2 Cu1 125.0(11) . .
C6 N2 Cu1 115.1(10) . .
C11 N3 C15 117.2(13) . .
C11 N3 Cu2 127.5(11) . .
C15 N3 Cu2 115.3(10) . .
N3 C11 C12 124.8(16) . .
N3 C11 H11A 117.6 . .
C12 C11 H11A 117.6 . .
C11 C12 C13 116.0(15) . .
C11 C12 H12A 122.0 . .
C13 C12 H12A 122.0 . .
C14 C13 C12 121.8(17) . .
C14 C13 H13A 119.1 . .
C12 C13 H13A 119.1 . .
C13 C14 C15 117.8(17) . .
C13 C14 H14A 121.1 . .
C15 C14 H14A 121.1 . .
N3 C15 C14 122.3(16) . .
N3 C15 C16 111.6(13) . .
C14 C15 C16 126.1(16) . .
N4 C16 C17 122.3(16) . .
N4 C16 C15 116.8(13) . .
C17 C16 C15 120.9(15) . .
C18 C17 C16 117.7(16) . .
C18 C17 H17A 121.2 . .
C16 C17 H17A 121.2 . .
C19 C18 C17 119.1(16) . .
C19 C18 H18A 120.4 . .
C17 C18 H18A 120.4 . .
C20 C19 C18 117.9(15) . .
C20 C19 H19A 121.0 . .
C18 C19 H19A 121.0 . .
N4 C20 C19 123.4(14) . .
N4 C20 H20A 118.3 . .
C19 C20 H20A 118.3 . .
N5 C21 C22 122.5(17) . .
N5 C21 H21A 118.8 . .
C22 C21 H21A 118.8 . .
C23 C22 C21 119.1(19) . .
C23 C22 H22A 120.5 . .
C21 C22 H22A 120.5 . .
C22 C23 C24 117(2) . .
C22 C23 H23A 121.4 . .
C24 C23 H23A 121.4 . .
C25 C24 C23 121.7(17) . .
C25 C24 H24A 119.1 . .
C23 C24 H24A 119.1 . .
C24 C25 N5 119.6(15) . .
C24 C25 C26 126.3(15) . .
N5 C25 C26 114.1(14) . .
N6 C26 C27 122.1(16) . .
N6 C26 C25 116.8(14) . .
C27 C26 C25 121.1(15) . .
C28 C27 C26 118.9(18) . .
C28 C27 H27A 120.6 . .
C26 C27 H27A 120.6 . .
C27 C28 C29 120.2(18) . .
C27 C28 H28A 119.9 . .
C29 C28 H28A 119.9 . .
N6 C30 C29 122.9(17) . .
N6 C30 H30A 118.6 . .
C29 C30 H30A 118.6 . .
N7 C31 C32 124.1(14) . .
N7 C31 H31A 118.0 . .
C32 C31 H31A 118.0 . .
C31 C32 C33 118.9(14) . .
C31 C32 H32A 120.5 . .
C33 C32 H32A 120.5 . .
C32 C33 C34 117.9(13) . .
C32 C33 C36 119.7(13) . .
C34 C33 C36 122.2(12) . .
C33 C34 C35 119.5(13) . .
C33 C34 H34A 120.3 . .
C35 C34 H34A 120.3 . .
N7 C35 C34 122.5(14) . .
N7 C35 H35A 118.7 . .
C34 C35 H35A 118.7 . .
O43 C36 O42 126.4(13) . .
O43 C36 C33 116.9(11) . .
O42 C36 C33 116.7(12) . .
C16 N4 C20 119.3(13) . .
C16 N4 Cu2 113.6(10) . .
C20 N4 Cu2 125.8(10) . .
C21 N5 C25 119.9(14) . .
C21 N5 Cu3 126.1(11) . .
C25 N5 Cu3 113.9(10) . .
C26 N6 C30 120.4(14) . .
C26 N6 Cu3 114.0(11) . .
C30 N6 Cu3 125.5(11) . .
C35 N7 C31 117.0(13) . .
C35 N7 Cu3 121.7(10) . .
C31 N7 Cu3 121.0(10) . .
C28 C29 C30 115.5(17) . .
C28 C29 H29A 122.2 . .
C30 C29 H29A 122.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O27 1.699(10) .
W1 O10 1.911(10) .
W1 O21 1.916(10) .
W1 O12 1.922(10) .
W1 O6 1.938(10) .
W1 O39 2.351(9) .
W2 O8 1.692(11) .
W2 O3 1.887(11) .
W2 O31 1.912(9) .
W2 O9 1.915(10) .
W2 O17 1.952(10) .
W2 O28 2.337(9) .
W3 O5 1.682(11) .
W3 O24 1.909(9) .
W3 O6 1.909(10) .
W3 O3 1.911(10) .
W3 O34 1.917(10) .
W3 O39 2.341(9) .
W4 O4 1.710(10) .
W4 O23 1.894(10) .
W4 O14 1.896(10) .
W4 O18 1.906(10) .
W4 O26 1.910(9) .
W4 O11 2.335(8) .
W5 O7 1.671(11) .
W5 O13 1.915(10) .
W5 O21 1.928(10) .
W5 O34 1.932(11) .
W5 O23 1.935(11) .
W5 O39 2.369(8) .
W6 O16 1.709(10) .
W6 O10 1.916(10) .
W6 O2 1.919(10) .
W6 O14 1.932(10) .
W6 O33 1.933(10) .
W6 O11 2.355(9) .
W7 O15 1.712(10) .
W7 O2 1.883(10) .
W7 O12 1.893(10) .
W7 O31 1.933(10) .
W7 O32 1.939(10) .
W7 O28 2.356(8) .
W8 O1 1.685(10) .
W8 O13 1.878(10) .
W8 O26 1.903(9) .
W8 O40 1.907(9) .
W8 O36 1.968(10) .
W8 O19 2.360(9) .
W9 O20 1.710(10) .
W9 O17 1.889(10) .
W9 O24 1.892(10) .
W9 O38 1.917(9) .
W9 O40 1.922(9) .
W9 O19 2.360(9) .
W10 O29 1.704(10) .
W10 O30 1.920(9) .
W10 O18 1.923(10) .
W10 O33 1.933(10) .
W10 O25 1.933(9) .
W10 O11 2.342(9) .
W11 O22 1.696(10) .
W11 O32 1.888(10) .
W11 O25 1.891(10) .
W11 O9 1.924(10) .
W11 O35 1.943(9) .
W11 O28 2.340(8) .
W12 O37 1.724(10) .
W12 O30 1.873(9) .
W12 O36 1.890(9) .
W12 O38 1.914(9) .
W12 O35 1.922(9) .
W12 O19 2.342(9) .
Cu3 OW1 1.967(10) .
Cu3 N5 1.983(13) .
Cu3 N6 2.010(12) .
Cu3 N7 2.027(12) .
Cu3 O20 2.502(11) 2_544
Cu3 O37 2.539(10) 1_545
Cu1 O41 1.877(10) .
Cu1 O42 1.971(10) .
Cu1 N2 1.974(12) .
Cu1 N1 2.009(12) .
Cu1 O27 2.629(11) 4_565
Cu1 Cu2 3.289(2) .
Cu2 O41 1.913(10) .
Cu2 O43 1.955(9) .
Cu2 N3 1.966(12) .
Cu2 N4 1.997(11) .
Cu2 O4 2.461(10) .
Si1 O19 1.608(9) .
Si1 O39 1.623(10) .
Si1 O28 1.626(9) .
Si1 O11 1.630(10) .
O20 Cu3 2.502(11) 2_554
O27 Cu1 2.629(11) 4_566
O37 Cu3 2.539(10) 1_565
O42 C36 1.273(16) .
O43 C36 1.240(15) .
N1 C1 1.335(18) .
N1 C5 1.365(17) .
C1 C2 1.38(2) .
C1 H1A 0.9300 .
C2 C3 1.36(2) .
C2 H2A 0.9300 .
C3 C4 1.37(2) .
C3 H3A 0.9300 .
C4 C5 1.34(2) .
C4 H4A 0.9300 .
C5 C6 1.47(2) .
C6 N2 1.370(18) .
C6 C7 1.37(2) .
C7 C8 1.43(2) .
C7 H7A 0.9300 .
C8 C9 1.37(2) .
C8 H8A 0.9300 .
C9 C10 1.38(2) .
C9 H9A 0.9300 .
C10 N2 1.329(19) .
C10 H10A 0.9300 .
N3 C11 1.32(2) .
N3 C15 1.36(2) .
C11 C12 1.39(2) .
C11 H11A 0.9300 .
C12 C13 1.40(2) .
C12 H12A 0.9300 .
C13 C14 1.34(2) .
C13 H13A 0.9300 .
C14 C15 1.41(2) .
C14 H14A 0.9300 .
C15 C16 1.51(2) .
C16 N4 1.299(18) .
C16 C17 1.41(2) .
C17 C18 1.39(3) .
C17 H17A 0.9300 .
C18 C19 1.38(2) .
C18 H18A 0.9300 .
C19 C20 1.37(2) .
C19 H19A 0.9300 .
C20 N4 1.321(18) .
C20 H20A 0.9300 .
C21 N5 1.30(2) .
C21 C22 1.42(2) .
C21 H21A 0.9300 .
C22 C23 1.35(3) .
C22 H22A 0.9300 .
C23 C24 1.41(3) .
C23 H23A 0.9300 .
C24 C25 1.36(2) .
C24 H24A 0.9300 .
C25 N5 1.365(18) .
C25 C26 1.45(2) .
C26 N6 1.302(19) .
C26 C27 1.39(2) .
C27 C28 1.36(3) .
C27 H27A 0.9300 .
C28 C29 1.41(3) .
C28 H28A 0.9300 .
C30 N6 1.318(18) .
C30 C29 1.42(2) .
C30 H30A 0.9300 .
C31 N7 1.333(17) .
C31 C32 1.37(2) .
C31 H31A 0.9300 .
C32 C33 1.37(2) .
C32 H32A 0.9300 .
C33 C34 1.375(19) .
C33 C36 1.517(18) .
C34 C35 1.39(2) .
C34 H34A 0.9300 .
C35 N7 1.322(18) .
C35 H35A 0.9300 .
C29 H29A 0.9300 .
