#------------------------------------------------------------------------------
#$Date: 2017-04-04 15:57:05 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/52/4345221.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_4345221
loop_
_publ_author_name
'Li, Yun-Wu'
'Guo, Ling-Yu'
'Su, Hai-Feng'
'Jagodič, Marko'
'Luo, Ming'
'Zhou, Xiao-Qi'
'Zeng, Su-Yuan'
'Tung, Chen-Ho'
'Sun, Di'
'Zheng, Lan-Sun'
_publ_section_title
;
 Two Unprecedented POM-Based Inorganic-Organic Hybrids with Concomitant
 Heteropolytungstate and Molybdate.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2481
_journal_page_last               2489
_journal_paper_doi               10.1021/acs.inorgchem.6b02601
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C48 H36 Cu6 Mo N18 O49 Si W12, 4(O)'
_chemical_formula_sum            'C48 H36 Cu6 Mo N18 O53 Si W12'
_chemical_formula_weight         4424.36
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2016-07-31
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                91.5050(10)
_cell_angle_beta                 106.5800(10)
_cell_angle_gamma                110.8050(10)
_cell_formula_units_Z            2
_cell_length_a                   13.35500(10)
_cell_length_b                   18.1021(2)
_cell_length_c                   20.3541(2)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.579
_cell_measurement_theta_min      2.432
_cell_volume                     4363.62(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41784
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.428
_exptl_absorpt_correction_T_max  0.2746
_exptl_absorpt_correction_T_min  0.1797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3982
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         7.757
_refine_diff_density_min         -4.202
_refine_diff_density_rms         0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         15354
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0480
_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)+(0.0000P)²+170.3171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                12329
_reflns_number_total             15354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02601_si_002.cif
_cod_data_source_block           p2
_cod_depositor_comments
'Adding full bibliography for 4345220--4345224.cif.'
_cod_original_cell_volume        4363.61(7)
_cod_database_code               4345221
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
W10: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C37 \\sim C43: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002
W10: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.001
W10: within 1.7A with sigma of 0.0001 and sigma for terminal atoms of 0.0001
W10: within 1.7A with sigma of 0.00001 and sigma for terminal atoms of 0.00002
C36 \\sim C37: within 1.7A with sigma of 0.0001 and sigma for terminal atoms of
0.0002
C43 \\sim C44: within 1.7A with sigma of 0.0001 and sigma for terminal atoms of
0.0002
W9: within 1.7A with sigma of 0.00001 and sigma for terminal atoms of 0.00002
W10: within 1.7A with sigma of 0.000001 and sigma for terminal atoms of 0.000002
W9: within 1.7A with sigma of 0 and sigma for terminal atoms of 0
W9 \\sim O17: within 1.7A with sigma of 0.000001 and sigma for terminal atoms
of 0.000001
N15 \\sim C39 \\sim C40: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.08
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
W1 W 0.40083(5) 0.06301(3) 0.16766(3) 0.01898(14) Uani 1 d . .
W2 W 0.61349(5) 0.02252(3) 0.30277(4) 0.02520(15) Uani 1 d . .
W3 W 0.68045(5) 0.10191(3) 0.15159(3) 0.01883(14) Uani 1 d . .
W4 W 0.71192(5) 0.29353(3) 0.12865(3) 0.01883(14) Uani 1 d . .
W5 W 0.43240(5) 0.25458(3) 0.14288(3) 0.01967(14) Uani 1 d . .
W6 W 0.36907(5) 0.18250(3) 0.28559(3) 0.01786(13) Uani 1 d . .
W7 W 0.57890(5) 0.13954(3) 0.42086(3) 0.02275(14) Uani 1 d . .
W8 W 0.84078(5) 0.17591(3) 0.40771(3) 0.02132(14) Uani 1 d . .
W9 W 0.90977(4) 0.25753(3) 0.25624(3) 0.01467(13) Uani 1 d . U
W10 W 0.87438(5) 0.38165(3) 0.38514(3) 0.02125(14) Uani 1 d . U
W11 W 0.67798(5) 0.41913(3) 0.25646(4) 0.02370(15) Uani 1 d . .
W12 W 0.61447(5) 0.34643(4) 0.39829(3) 0.02281(14) Uani 1 d . .
Mo1 Mo 0.78030(9) 0.28334(6) -0.16207(6) 0.0090(2) Uani 1 d . .
Cu1 Cu 0.83137(13) 0.41779(9) -0.00569(8) 0.0121(3) Uani 1 d . .
Cu2 Cu 1.06675(14) 0.52934(10) 0.16939(9) 0.0183(4) Uani 1 d . .
Cu3 Cu 0.52574(13) -0.20878(9) 0.24240(8) 0.0140(3) Uani 1 d . .
Cu4 Cu 0.74046(14) -0.28891(10) 0.36020(9) 0.0162(4) Uani 1 d . .
Cu5 Cu 0.87870(13) 0.11661(9) -0.14593(8) 0.0129(3) Uani 1 d . .
Cu6 Cu 0.95348(14) 0.00556(10) -0.28098(9) 0.0205(4) Uani 1 d . .
Si1 Si 0.6423(3) 0.21990(18) 0.27500(17) 0.0046(6) Uani 1 d . .
O1 O 0.4797(9) 0.0254(7) 0.2429(6) 0.033(3) Uani 1 d . .
O2 O 0.6764(8) 0.0510(6) 0.2340(6) 0.028(2) Uani 1 d . .
O3 O 0.5266(8) 0.0787(6) 0.1358(6) 0.028(3) Uani 1 d . .
O4 O 0.7119(8) 0.2185(6) 0.2238(5) 0.024(2) Uani 1 d . .
O5 O 0.6901(9) 0.1863(6) 0.0972(5) 0.028(3) Uani 1 d . .
O5W O 0.9830(8) -0.0990(6) -0.2805(5) 0.025(2) Uani 1 d . .
O6 O 0.5566(8) 0.2605(6) 0.1127(6) 0.035(3) Uani 1 d . .
O6W O 1.1140(9) 0.0710(6) -0.3077(6) 0.035(3) Uani 1 d . .
O7 O 0.5099(9) 0.1918(6) 0.2343(6) 0.027(2) Uani 1 d . .
O7W O 0.9279(8) -0.1888(6) 0.3908(5) 0.024(2) Uani 1 d . .
O8 O 0.3193(9) 0.0858(6) 0.2239(5) 0.029(3) Uani 1 d . .
O8W O 0.8082(10) -0.3667(6) 0.3425(5) 0.031(3) Uani 1 d . .
O9 O 0.3453(9) 0.2353(6) 0.2052(5) 0.029(3) Uani 1 d . .
O9W O 1.0229(10) 0.5062(7) 0.2652(6) 0.041(3) Uani 1 d . .
O10 O 0.4458(9) 0.1359(5) 0.3546(5) 0.025(2) Uani 1 d . .
O11 O 0.6620(9) 0.1607(6) 0.3337(5) 0.026(2) Uani 1 d . .
O12 O 0.7637(9) 0.0656(6) 0.3697(6) 0.033(3) Uani 1 d . .
O13 O 0.7396(9) 0.1607(6) 0.4620(6) 0.037(3) Uani 1 d . .
O14 O 0.8938(9) 0.1986(5) 0.3324(5) 0.025(2) Uani 1 d . .
O15 O 0.8406(9) 0.1558(6) 0.1989(5) 0.026(2) Uani 1 d . .
O16 O 0.8645(10) 0.3058(6) 0.1785(6) 0.034(3) Uani 1 d . .
O17 O 0.9188(9) 0.3445(5) 0.3153(5) 0.021(2) Uani 1 d . U
O18 O 0.8696(10) 0.2872(6) 0.4234(5) 0.028(3) Uani 1 d . .
O19 O 0.6872(8) 0.3105(6) 0.3173(5) 0.025(2) Uani 1 d . .
O20 O 0.5315(9) 0.3522(6) 0.2026(6) 0.031(3) Uani 1 d . .
O21 O 0.7309(9) 0.3788(6) 0.1929(5) 0.028(2) Uani 1 d . .
O22 O 0.6222(9) 0.4219(7) 0.3333(6) 0.037(3) Uani 1 d . .
O23 O 0.4677(9) 0.2828(6) 0.3393(5) 0.027(2) Uani 1 d . .
O24 O 0.6183(9) 0.2532(5) 0.4364(6) 0.026(2) Uani 1 d . .
O25 O 0.7798(9) 0.3960(7) 0.4362(6) 0.037(3) Uani 1 d . .
O26 O 0.5845(9) 0.3938(7) 0.4594(5) 0.031(3) Uani 1 d . .
O27 O 0.8269(9) 0.4506(7) 0.3235(6) 0.031(3) Uani 1 d . .
O28 O 0.6874(8) 0.5105(5) 0.2346(5) 0.021(2) Uani 1 d . .
O29 O 0.9986(8) 0.4508(6) 0.4361(5) 0.025(2) Uani 1 d . .
O30 O 1.0456(8) 0.2776(6) 0.2627(7) 0.036(3) Uani 1 d . .
O31 O 0.9528(8) 0.1687(6) 0.4694(5) 0.020(2) Uani 1 d . .
O32 O 0.5612(9) 0.0380(6) 0.3794(6) 0.037(3) Uani 1 d . .
O33 O 0.5384(9) 0.1116(6) 0.4901(6) 0.033(3) Uani 1 d . .
O34 O 0.2489(9) 0.1697(6) 0.3049(7) 0.037(3) Uani 1 d . .
O35 O 0.3686(10) 0.1408(6) 0.1127(5) 0.027(3) Uani 1 d . .
O36 O 0.3504(9) 0.2836(6) 0.0789(5) 0.025(2) Uani 1 d . .
O37 O 0.7299(8) 0.3340(6) 0.0574(5) 0.021(2) Uani 1 d . .
O38 O 0.7912(8) 0.3368(6) -0.0857(5) 0.020(2) Uani 1 d . .
O39 O 0.8329(8) 0.2077(5) -0.1413(5) 0.019(2) Uani 1 d . .
O40 O 0.6395(7) 0.2390(5) -0.2156(5) 0.017(2) Uani 1 d . .
O41 O 0.8556(8) 0.3498(5) -0.2088(5) 0.022(2) Uani 1 d . .
O42 O 0.2983(8) -0.0218(6) 0.1186(5) 0.025(2) Uani 1 d . .
O43 O 0.6831(8) 0.0349(6) 0.0938(6) 0.029(3) Uani 1 d . .
O44 O 0.5880(8) -0.0767(5) 0.3006(5) 0.020(2) Uani 1 d . .
N1 N 0.9732(9) 0.4043(6) 0.0385(6) 0.016(2) Uani 1 d . .
N2 N 1.0471(9) 0.4428(6) 0.1000(6) 0.018(3) Uani 1 d . .
N3 N 0.9314(9) 0.5465(7) 0.1239(6) 0.022(3) Uani 1 d . .
N4 N 0.8564(9) 0.5083(6) 0.0615(6) 0.014(2) Uani 1 d . .
N5 N 0.6895(10) 0.4402(6) -0.0525(6) 0.015(2) Uani 1 d . .
N6 N 1.2095(10) 0.5132(7) 0.2146(7) 0.029(3) Uani 1 d . .
N7 N 0.5313(9) -0.2424(7) 0.3314(6) 0.015(2) Uani 1 d . .
N8 N 0.6166(9) -0.2617(6) 0.3719(6) 0.018(3) Uani 1 d . .
N9 N 0.7277(9) -0.2626(7) 0.2667(6) 0.017(3) Uani 1 d . .
N10 N 0.6542(9) -0.2316(6) 0.2311(5) 0.013(2) Uani 1 d . .
N11 N 0.5253(9) -0.1686(6) 0.1527(6) 0.014(2) Uani 1 d . .
N12 N 0.7571(10) -0.3093(7) 0.4587(6) 0.020(3) Uani 1 d . .
N13 N 0.8092(9) 0.0926(6) -0.2453(6) 0.011(2) Uani 1 d . .
N14 N 0.8408(9) 0.0530(6) -0.2884(6) 0.012(2) Uani 1 d . .
N15 N 1.0265(10) 0.0343(7) -0.1830(7) 0.024(2) Uani 1 d . U
N16 N 0.9899(10) 0.0678(6) -0.1381(6) 0.019(3) Uani 1 d . .
N17 N 0.9400(9) 0.1301(7) -0.0415(6) 0.018(3) Uani 1 d . .
N18 N 0.8758(10) -0.0239(7) -0.3836(6) 0.024(3) Uani 1 d . .
C1 C 0.7723(11) 0.5364(8) 0.0462(8) 0.017(3) Uani 1 d . .
C2 C 0.6832(12) 0.5017(8) -0.0173(8) 0.020(3) Uani 1 d . .
C3 C 0.6076(11) 0.4022(8) -0.1119(7) 0.020(3) Uani 1 d . .
H3 H 0.6137 0.3604 -0.1361 0.024 Uiso 1 calc R .
C4 C 0.5141(12) 0.4222(8) -0.1393(7) 0.021(3) Uani 1 d . .
H4 H 0.4566 0.3932 -0.1794 0.025 Uiso 1 calc R .
C5 C 0.5101(12) 0.4866(9) -0.1046(7) 0.025(3) Uani 1 d . .
H5 H 0.4503 0.5030 -0.1221 0.029 Uiso 1 calc R .
C6 C 0.5942(12) 0.5270(8) -0.0441(8) 0.021(3) Uani 1 d . .
H6 H 0.5917 0.5710 -0.0211 0.026 Uiso 1 calc R .
C7 C 0.7939(13) 0.5952(9) 0.0989(9) 0.029(4) Uani 1 d . .
H7 H 0.7511 0.6253 0.1018 0.034 Uiso 1 calc R .
C8 C 0.8941(13) 0.5989(9) 0.1465(8) 0.029(4) Uani 1 d . .
H8 H 0.9305 0.6329 0.1883 0.035 Uiso 1 calc R .
C9 C 1.2193(12) 0.4498(9) 0.1821(8) 0.023(3) Uani 1 d . .
C10 C 1.1306(12) 0.4139(8) 0.1181(8) 0.020(3) Uani 1 d . .
C11 C 1.1095(12) 0.3555(8) 0.0648(8) 0.023(3) Uani 1 d . .
H11 H 1.1524 0.3253 0.0628 0.027 Uiso 1 calc R .
C12 C 1.0138(12) 0.3518(8) 0.0164(8) 0.020(3) Uani 1 d . U
H12 H 0.9802 0.3184 -0.0258 0.024 Uiso 1 calc R .
C13 C 1.3070(13) 0.4256(10) 0.2116(9) 0.032(4) Uani 1 d . .
H13 H 1.3112 0.3812 0.1903 0.039 Uiso 1 calc R .
C14 C 1.3894(14) 0.4680(11) 0.2736(9) 0.040(4) Uani 1 d . .
H14 H 1.4495 0.4527 0.2938 0.048 Uiso 1 calc R .
C15 C 1.3800(14) 0.5319(12) 0.3038(10) 0.044(5) Uani 1 d . .
H15 H 1.4344 0.5614 0.3448 0.053 Uiso 1 calc R .
C16 C 1.2913(13) 0.5523(10) 0.2739(8) 0.031(4) Uani 1 d . .
H16 H 1.2865 0.5961 0.2957 0.037 Uiso 1 calc R .
C17 C 0.6706(11) -0.2153(8) 0.1693(7) 0.016(3) Uani 1 d . .
C18 C 0.5979(11) -0.1829(8) 0.1246(7) 0.016(3) Uani 1 d . .
C19 C 0.4574(12) -0.1343(8) 0.1167(8) 0.022(3) Uani 1 d . .
H19 H 0.4094 -0.1228 0.1370 0.026 Uiso 1 calc R .
C20 C 0.4544(12) -0.1150(8) 0.0515(7) 0.020(3) Uani 1 d . .
H20 H 0.4052 -0.0919 0.0277 0.024 Uiso 1 calc R .
C21 C 0.5261(11) -0.1310(8) 0.0231(8) 0.022(3) Uani 1 d . .
H21 H 0.5271 -0.1180 -0.0207 0.026 Uiso 1 calc R .
C22 C 0.5980(12) -0.1666(8) 0.0585(7) 0.017(3) Uani 1 d . .
H22 H 0.6452 -0.1793 0.0383 0.021 Uiso 1 calc R .
C23 C 0.7623(12) -0.2346(8) 0.1671(8) 0.020(3) Uani 1 d . .
H23 H 0.7949 -0.2289 0.1319 0.024 Uiso 1 calc R .
C24 C 0.7931(12) -0.2630(9) 0.2265(8) 0.023(3) Uani 1 d . .
H24 H 0.8523 -0.2809 0.2388 0.028 Uiso 1 calc R .
C25 C 0.6797(12) -0.2957(9) 0.4833(7) 0.020(3) Uani 1 d . .
C26 C 0.5996(12) -0.2715(8) 0.4341(8) 0.020(3) Uani 1 d . .
C27 C 0.5039(14) -0.2594(10) 0.4339(8) 0.029(4) Uani 1 d . .
H27 H 0.4728 -0.2629 0.4697 0.034 Uiso 1 calc R .
C28 C 0.4634(13) -0.2408(9) 0.3682(8) 0.024(3) Uani 1 d . .
H28 H 0.3990 -0.2290 0.3524 0.029 Uiso 1 calc R .
C29 C 0.6792(13) -0.3029(10) 0.5517(8) 0.031(4) Uani 1 d . .
H29 H 0.6277 -0.2903 0.5676 0.037 Uiso 1 calc R .
C30 C 0.7568(14) -0.3292(12) 0.5952(9) 0.041(5) Uani 1 d . .
H30 H 0.7568 -0.3365 0.6403 0.049 Uiso 1 calc R .
C31 C 0.8341(14) -0.3441(11) 0.5694(9) 0.037(4) Uani 1 d . .
H31 H 0.8874 -0.3615 0.5971 0.044 Uiso 1 calc R .
C32 C 0.8316(13) -0.3331(10) 0.5024(8) 0.027(4) Uani 1 d . .
H32 H 0.8851 -0.3428 0.4865 0.032 Uiso 1 calc R .
C33 C 1.0591(11) 0.0753(8) -0.0722(7) 0.018(3) Uani 1 d . .
C34 C 1.0306(11) 0.1092(8) -0.0180(8) 0.018(3) Uani 1 d . .
C35 C 0.9026(12) 0.1575(8) 0.0044(7) 0.019(3) Uani 1 d . .
H35 H 0.8391 0.1702 -0.0122 0.023 Uiso 1 calc R .
C36 C 0.9525(13) 0.1677(9) 0.0742(8) 0.028(3) Uani 1 d . U
H36 H 0.9237 0.1859 0.1049 0.033 Uiso 1 calc R .
C37 C 1.0486(13) 0.1496(9) 0.0974(8) 0.028(3) Uani 1 d . U
H37 H 1.0870 0.1577 0.1446 0.033 Uiso 1 calc R .
C38 C 1.0871(13) 0.1200(9) 0.0517(8) 0.029(4) Uani 1 d . .
H38 H 1.1507 0.1073 0.0675 0.035 Uiso 1 calc R .
C39 C 1.1418(12) 0.0462(8) -0.0743(8) 0.022(2) Uani 1 d . U
H39 H 1.2001 0.0439 -0.0374 0.027 Uiso 1 calc R .
C40 C 1.1182(12) 0.0223(9) -0.1420(8) 0.024(2) Uani 1 d . U
H40 H 1.1601 -0.0001 -0.1590 0.029 Uiso 1 calc R .
C41 C 0.7875(11) -0.0015(8) -0.4075(8) 0.018(3) Uani 1 d . .
C42 C 0.7670(11) 0.0415(7) -0.3543(7) 0.014(3) Uani 1 d . .
C43 C 0.6885(11) 0.0743(8) -0.3525(7) 0.015(2) Uani 1 d . U
H43 H 0.6289 0.0751 -0.3894 0.018 Uiso 1 calc R .
C44 C 0.7172(10) 0.1053(8) -0.2847(7) 0.015(2) Uani 1 d . U
H44 H 0.6791 0.1315 -0.2679 0.018 Uiso 1 calc R .
C45 C 0.7222(12) -0.0205(7) -0.4760(7) 0.019(3) Uani 1 d . .
H45 H 0.6601 -0.0060 -0.4915 0.022 Uiso 1 calc R .
C46 C 0.7503(15) -0.0614(9) -0.5214(8) 0.032(4) Uani 1 d . .
H46 H 0.7071 -0.0754 -0.5679 0.039 Uiso 1 calc R .
C47 C 0.8434(15) -0.0813(10) -0.4966(9) 0.037(4) Uani 1 d . .
H47 H 0.8656 -0.1068 -0.5269 0.045 Uiso 1 calc R .
C48 C 0.9037(15) -0.0635(10) -0.4271(9) 0.036(4) Uani 1 d . .
H48 H 0.9644 -0.0792 -0.4103 0.043 Uiso 1 calc R .
O4W O 0.0149(11) 0.3848(7) 0.5793(7) 0.046(3) Uani 1 d . .
O3W O 0.2058(12) 0.5542(9) 0.4095(7) 0.059(4) Uani 1 d . .
O1W O 0.0517(9) 0.7628(7) 0.3221(7) 0.042(3) Uani 1 d . .
O2W O 0.1979(12) 0.7059(10) 0.4177(8) 0.070(5) Uani 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 0.0030 0.0020 '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 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6830 0.6860 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0820 0.0700 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8720 '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
O1 W1 O3 84.9(4) . .
O1 W1 O7 85.0(4) . .
O1 W1 O8 89.3(5) . .
O1 W1 O35 156.4(5) . .
O3 W1 O7 85.7(4) . .
O3 W1 O8 156.5(5) . .
O3 W1 O35 88.5(4) . .
O8 W1 O7 71.2(4) . .
O35 W1 O7 71.9(4) . .
O35 W1 O8 87.8(4) . .
O42 W1 O1 103.4(5) . .
O42 W1 O3 104.9(5) . .
O42 W1 O7 166.9(4) . .
O42 W1 O8 98.6(5) . .
O42 W1 O35 100.2(5) . .
O1 W2 O11 84.7(4) . .
O1 W2 O12 156.5(5) . .
O1 W2 O32 88.2(5) . .
O2 W2 O1 87.7(5) . .
O2 W2 O11 86.3(4) . .
O2 W2 O12 88.9(5) . .
O2 W2 O32 156.9(5) . .
O12 W2 O11 71.8(4) . .
O32 W2 O11 70.7(4) . .
O32 W2 O12 85.9(5) . .
O44 W2 O1 103.8(5) . .
O44 W2 O2 103.8(5) . .
O44 W2 O11 166.8(4) . .
O44 W2 O12 99.6(5) . .
O44 W2 O32 99.3(5) . .
O2 W3 O4 84.5(4) . .
O3 W3 O2 85.8(4) . .
O3 W3 O4 85.9(4) . .
O3 W3 O5 90.8(4) . .
O3 W3 O15 155.7(5) . .
O5 W3 O2 156.3(4) . .
O5 W3 O4 71.8(4) . .
O5 W3 O15 88.0(4) . .
O15 W3 O2 85.6(4) . .
O15 W3 O4 70.7(4) . .
O43 W3 O2 105.6(5) . .
O43 W3 O3 104.2(5) . .
O43 W3 O4 166.0(5) . .
O43 W3 O5 97.9(5) . .
O43 W3 O15 99.9(4) . .
O5 W4 O4 71.1(4) . .
O5 W4 O16 85.9(4) . .
O6 W4 O4 85.5(5) . .
O6 W4 O5 89.2(5) . .
O6 W4 O16 155.8(5) . .
O6 W4 O21 87.6(4) . .
O16 W4 O4 70.5(4) . .
O21 W4 O4 85.1(4) . .
O21 W4 O5 156.1(4) . .
O21 W4 O16 87.3(5) . .
O37 W4 O4 166.2(4) . .
O37 W4 O5 98.2(5) . .
O37 W4 O6 103.4(5) . .
O37 W4 O16 100.8(5) . .
O37 W4 O21 105.6(5) . .
O6 W5 O7 85.4(5) . .
O6 W5 O9 155.8(5) . .
O6 W5 O20 86.4(4) . .
O6 W5 O35 88.5(4) . .
O9 W5 O7 70.7(4) . .
O9 W5 O35 87.8(4) . .
O20 W5 O7 85.0(4) . .
O20 W5 O9 87.5(4) . .
O20 W5 O35 156.4(5) . .
O35 W5 O7 71.7(4) . .
O36 W5 O6 104.4(5) . .
O36 W5 O7 167.2(4) . .
O36 W5 O9 99.8(5) . .
O36 W5 O20 103.6(5) . .
O36 W5 O35 100.0(5) . .
O8 W6 O7 71.8(4) . .
O8 W6 O9 87.6(4) . .
O9 W6 O7 71.1(4) . .
O10 W6 O7 85.6(4) . .
O10 W6 O8 87.8(4) . .
O10 W6 O9 156.5(5) . .
O10 W6 O23 86.9(4) . .
O23 W6 O7 87.4(4) . .
O23 W6 O8 158.9(5) . .
O23 W6 O9 89.2(4) . .
O34 W6 O7 167.8(5) . .
O34 W6 O8 100.0(5) . .
O34 W6 O9 100.0(5) . .
O34 W6 O10 103.4(5) . .
O34 W6 O23 101.1(5) . .
O10 W7 O11 87.4(4) . .
O10 W7 O13 158.2(5) . .
O10 W7 O24 86.0(4) . .
O10 W7 O32 91.1(4) . .
O13 W7 O11 71.6(4) . .
O24 W7 O11 87.6(4) . .
O24 W7 O13 87.4(4) . .
O32 W7 O11 72.1(4) . .
O32 W7 O13 87.9(4) . .
O32 W7 O24 159.7(5) . .
O33 W7 O10 103.7(5) . .
O33 W7 O11 166.2(5) . .
O33 W7 O13 97.9(5) . .
O33 W7 O24 101.2(5) . .
O33 W7 O32 99.1(5) . .
O12 W8 O11 72.8(4) . .
O12 W8 O13 88.4(4) . .
O12 W8 O18 159.5(5) . .
O13 W8 O11 71.5(4) . .
O14 W8 O11 87.5(4) . .
O14 W8 O12 91.2(4) . .
O14 W8 O13 158.1(5) . .
O14 W8 O18 86.3(4) . .
O18 W8 O11 86.7(4) . .
O18 W8 O13 86.5(4) . .
O31 W8 O11 166.5(4) . .
O31 W8 O12 98.4(5) . .
O31 W8 O13 98.6(5) . .
O31 W8 O14 103.2(4) . .
O31 W8 O18 102.0(5) . .
O14 W9 O4 85.2(4) . .
O15 W9 O4 71.4(4) . .
O15 W9 O14 86.3(4) . .
O16 W9 O4 72.0(4) . .
O16 W9 O14 156.9(5) . .
O16 W9 O15 89.7(4) . .
O16 W9 O17 89.9(4) . .
O17 W9 O4 86.6(4) . .
O17 W9 O14 85.1(4) . .
O17 W9 O15 157.0(5) . .
O30 W9 O4 168.4(5) . .
O30 W9 O14 101.8(5) . .
O30 W9 O15 99.6(5) . .
O30 W9 O16 101.3(6) . .
O30 W9 O17 103.1(5) . .
O17 W10 O18 87.7(4) . .
O17 W10 O19 87.8(4) . .
O17 W10 O25 160.6(5) . .
O17 W10 O27 87.9(4) . .
O18 W10 O19 87.0(4) . .
O18 W10 O25 89.6(4) . .
O18 W10 O27 158.7(5) . .
O25 W10 O19 72.8(4) . .
O25 W10 O27 87.7(4) . .
O27 W10 O19 72.1(4) . .
O29 W10 O17 101.5(5) . .
O29 W10 O18 103.2(5) . .
O29 W10 O19 166.3(4) . .
O29 W10 O25 97.8(5) . .
O29 W10 O27 98.0(5) . .
O20 W11 O19 87.6(4) . .
O20 W11 O21 87.5(4) . .
O20 W11 O22 88.6(5) . .
O20 W11 O27 158.6(5) . .
O21 W11 O19 87.4(4) . .
O21 W11 O22 157.9(5) . .
O21 W11 O27 88.4(5) . .
O22 W11 O19 70.7(4) . .
O22 W11 O27 87.3(5) . .
O27 W11 O19 71.2(4) . .
O28 W11 O19 164.7(4) . .
O28 W11 O20 103.4(5) . .
O28 W11 O21 103.4(5) . .
O28 W11 O22 98.6(5) . .
O28 W11 O27 98.0(5) . .
O22 W12 O19 71.8(4) . .
O22 W12 O25 87.8(4) . .
O23 W12 O19 88.6(4) . .
O23 W12 O22 88.4(5) . .
O23 W12 O25 161.0(5) . .
O24 W12 O19 87.2(4) . .
O24 W12 O22 158.6(5) . .
O24 W12 O23 87.1(4) . .
O24 W12 O25 89.7(4) . .
O25 W12 O19 72.5(4) . .
O26 W12 O19 166.8(5) . .
O26 W12 O22 99.7(5) . .
O26 W12 O23 101.4(5) . .
O26 W12 O24 101.7(5) . .
O26 W12 O25 97.6(5) . .
O38 Mo1 Cu2 75.7(3) . 2_765
O38 Mo1 O39 109.4(4) . .
O38 Mo1 O40 111.3(4) . .
O38 Mo1 O41 109.1(5) . .
O39 Mo1 Cu2 125.5(3) . 2_765
O39 Mo1 O41 111.4(4) . .
O40 Mo1 Cu2 120.0(3) . 2_765
O40 Mo1 O39 108.5(4) . .
O40 Mo1 O41 107.1(4) . .
O41 Mo1 Cu2 33.4(3) . 2_765
O38 Cu1 O37 97.3(4) . .
O38 Cu1 N5 89.7(4) . .
N1 Cu1 O37 95.6(4) . .
N1 Cu1 O38 92.1(4) . .
N1 Cu1 N4 96.9(5) . .
N1 Cu1 N5 175.9(4) . .
N4 Cu1 O37 87.6(4) . .
N4 Cu1 O38 169.3(4) . .
N4 Cu1 N5 80.9(4) . .
N5 Cu1 O37 87.9(4) . .
O9W Cu2 Mo1 116.3(3) . 2_765
O41 Cu2 Mo1 27.8(3) 2_765 2_765
O41 Cu2 O9W 88.7(4) 2_765 .
N2 Cu2 Mo1 119.8(3) . 2_765
N2 Cu2 O9W 122.5(5) . .
N2 Cu2 O41 147.4(4) . 2_765
N2 Cu2 N6 81.8(5) . .
N3 Cu2 Mo1 90.0(4) . 2_765
N3 Cu2 O9W 93.5(5) . .
N3 Cu2 O41 88.8(4) . 2_765
N3 Cu2 N2 97.7(5) . .
N3 Cu2 N6 178.3(6) . .
N6 Cu2 Mo1 88.8(4) . 2_765
N6 Cu2 O9W 88.2(5) . .
N6 Cu2 O41 90.8(4) . 2_765
O40 Cu3 O44 100.1(4) 2_655 .
O40 Cu3 N11 89.8(4) 2_655 .
N7 Cu3 O40 91.7(4) . 2_655
N7 Cu3 O44 86.0(4) . .
N7 Cu3 N10 97.9(4) . .
N7 Cu3 N11 177.1(5) . .
N10 Cu3 O40 148.2(4) . 2_655
N10 Cu3 O44 110.7(4) . .
N10 Cu3 N11 82.0(4) . .
N11 Cu3 O44 91.4(4) . .
O8W Cu4 O7W 86.5(4) . .
O8W Cu4 N12 92.8(5) . .
N8 Cu4 O7W 120.3(4) . .
N8 Cu4 O8W 152.8(5) . .
N8 Cu4 N12 81.5(5) . .
N9 Cu4 O7W 85.0(4) . .
N9 Cu4 O8W 89.5(4) . .
N9 Cu4 N8 97.4(5) . .
N9 Cu4 N12 176.7(5) . .
N12 Cu4 O7W 92.9(4) . .
O39 Cu5 O42 92.0(4) . 2_655
O39 Cu5 N17 91.0(4) . .
N13 Cu5 O39 92.0(4) . .
N13 Cu5 O42 94.8(4) . 2_655
N13 Cu5 N16 97.9(5) . .
N13 Cu5 N17 173.9(5) . .
N16 Cu5 O39 153.6(4) . .
N16 Cu5 O42 111.4(4) . 2_655
N16 Cu5 N17 81.6(5) . .
N17 Cu5 O42 79.8(4) . 2_655
O5W Cu6 O6W 91.2(4) . .
N14 Cu6 O5W 145.8(4) . .
N14 Cu6 O6W 120.7(4) . .
N14 Cu6 N18 81.9(5) . .
N15 Cu6 O5W 91.8(5) . .
N15 Cu6 O6W 94.0(5) . .
N15 Cu6 N14 97.5(5) . .
N15 Cu6 N18 179.3(5) . .
N18 Cu6 O5W 88.7(4) . .
N18 Cu6 O6W 86.3(5) . .
O4 Si1 O7 111.5(6) . .
O4 Si1 O11 109.7(5) . .
O4 Si1 O19 110.6(5) . .
O7 Si1 O11 109.4(5) . .
O7 Si1 O19 108.7(5) . .
O19 Si1 O11 106.9(5) . .
W2 O1 W1 151.7(7) . .
W2 O2 W3 149.9(6) . .
W3 O3 W1 151.7(6) . .
W3 O4 W4 91.0(4) . .
W9 O4 W3 92.4(3) . .
W9 O4 W4 91.2(3) . .
Si1 O4 W3 123.7(5) . .
Si1 O4 W4 123.3(5) . .
Si1 O4 W9 125.4(6) . .
W3 O5 W4 126.0(6) . .
W4 O6 W5 150.7(7) . .
W5 O7 W1 91.4(4) . .
W6 O7 W1 91.7(4) . .
W6 O7 W5 92.2(3) . .
Si1 O7 W1 122.6(5) . .
Si1 O7 W5 124.0(6) . .
Si1 O7 W6 125.4(6) . .
W6 O8 W1 125.3(6) . .
W5 O9 W6 126.0(6) . .
W7 O10 W6 150.3(6) . .
W7 O11 W2 92.9(3) . .
W7 O11 W8 94.0(4) . .
W8 O11 W2 92.0(3) . .
Si1 O11 W2 122.0(6) . .
Si1 O11 W7 124.2(5) . .
Si1 O11 W8 123.2(5) . .
W8 O12 W2 123.4(6) . .
W8 O13 W7 122.8(6) . .
W8 O14 W9 151.0(6) . .
W9 O15 W3 125.1(5) . .
W9 O16 W4 126.3(6) . .
W10 O17 W9 149.2(6) . .
W10 O18 W8 147.8(6) . .
W10 O19 W11 92.8(4) . .
W12 O19 W10 93.4(4) . .
W12 O19 W11 93.0(3) . .
Si1 O19 W10 123.6(5) . .
Si1 O19 W11 120.5(5) . .
Si1 O19 W12 125.0(5) . .
W11 O20 W5 149.2(6) . .
W11 O21 W4 149.0(6) . .
W11 O22 W12 124.6(6) . .
W12 O23 W6 147.4(6) . .
W12 O24 W7 147.7(6) . .
W10 O25 W12 121.3(7) . .
W10 O27 W11 123.9(6) . .
W7 O32 W2 124.3(6) . .
W1 O35 W5 125.0(6) . .
W4 O37 Cu1 155.0(6) . .
Mo1 O38 Cu1 166.2(6) . .
Mo1 O39 Cu5 164.2(6) . .
Mo1 O40 Cu3 156.5(6) . 2_655
Mo1 O41 Cu2 118.8(5) . 2_765
W1 O42 Cu5 128.0(5) . 2_655
W2 O44 Cu3 153.3(5) . .
N2 N1 Cu1 125.1(8) . .
N2 N1 C12 106.5(11) . .
C12 N1 Cu1 128.3(10) . .
N1 N2 Cu2 137.2(8) . .
N1 N2 C10 109.7(11) . .
C10 N2 Cu2 113.1(10) . .
N4 N3 Cu2 125.7(8) . .
C8 N3 Cu2 127.2(10) . .
C8 N3 N4 107.2(11) . .
N3 N4 Cu1 136.8(8) . .
N3 N4 C1 108.7(10) . .
C1 N4 Cu1 114.1(9) . .
C2 N5 Cu1 112.9(9) . .
C3 N5 Cu1 127.8(9) . .
C3 N5 C2 119.3(12) . .
C9 N6 Cu2 114.1(10) . .
C16 N6 Cu2 128.5(10) . .
C16 N6 C9 117.3(13) . .
N8 N7 Cu3 124.2(8) . .
C28 N7 Cu3 126.9(9) . .
C28 N7 N8 108.3(11) . .
N7 N8 Cu4 137.3(9) . .
C26 N8 Cu4 115.1(9) . .
C26 N8 N7 107.2(11) . .
N10 N9 Cu4 124.4(8) . .
N10 N9 C24 105.3(11) . .
C24 N9 Cu4 130.0(9) . .
N9 N10 Cu3 137.3(9) . .
N9 N10 C17 110.4(11) . .
C17 N10 Cu3 112.2(8) . .
C18 N11 Cu3 114.4(9) . .
C19 N11 Cu3 127.0(9) . .
C19 N11 C18 118.5(12) . .
C25 N12 Cu4 113.3(9) . .
C32 N12 Cu4 130.1(10) . .
C32 N12 C25 116.5(12) . .
N14 N13 Cu5 124.4(8) . .
N14 N13 C44 107.2(10) . .
C44 N13 Cu5 128.2(9) . .
N13 N14 Cu6 137.8(9) . .
N13 N14 C42 107.8(10) . .
C42 N14 Cu6 114.3(8) . .
N16 N15 Cu6 125.3(9) . .
C40 N15 Cu6 129.6(10) . .
C40 N15 N16 104.9(12) . .
N15 N16 Cu5 136.4(10) . .
C33 N16 Cu5 114.4(9) . .
C33 N16 N15 108.7(11) . .
C34 N17 Cu5 113.4(9) . .
C35 N17 Cu5 127.6(9) . .
C35 N17 C34 119.0(12) . .
C41 N18 Cu6 114.4(9) . .
C48 N18 Cu6 125.6(11) . .
C48 N18 C41 120.0(14) . .
N4 C1 C2 116.9(11) . .
N4 C1 C7 109.4(13) . .
C7 C1 C2 133.6(13) . .
N5 C2 C1 114.9(12) . .
N5 C2 C6 120.0(13) . .
C6 C2 C1 125.1(12) . .
N5 C3 H3 118.4 . .
N5 C3 C4 123.2(13) . .
C4 C3 H3 118.4 . .
C3 C4 H4 121.4 . .
C5 C4 C3 117.2(13) . .
C5 C4 H4 121.4 . .
C4 C5 H5 119.8 . .
C4 C5 C6 120.3(13) . .
C6 C5 H5 119.8 . .
C2 C6 H6 120.0 . .
C5 C6 C2 119.9(13) . .
C5 C6 H6 120.0 . .
C1 C7 H7 128.0 . .
C1 C7 C8 104.0(12) . .
C8 C7 H7 128.0 . .
N3 C8 C7 110.7(13) . .
N3 C8 H8 124.7 . .
C7 C8 H8 124.7 . .
N6 C9 C10 113.1(12) . .
N6 C9 C13 120.6(14) . .
C13 C9 C10 126.2(14) . .
N2 C10 C9 117.5(12) . .
N2 C10 C11 107.8(13) . .
C11 C10 C9 134.7(13) . .
C10 C11 H11 127.1 . .
C12 C11 C10 105.8(12) . .
C12 C11 H11 127.1 . .
N1 C12 H12 124.9 . .
C11 C12 N1 110.2(13) . .
C11 C12 H12 124.9 . .
C9 C13 H13 120.1 . .
C9 C13 C14 119.8(15) . .
C14 C13 H13 120.1 . .
C13 C14 H14 120.7 . .
C15 C14 C13 118.7(15) . .
C15 C14 H14 120.7 . .
C14 C15 H15 120.2 . .
C16 C15 C14 119.5(17) . .
C16 C15 H15 120.2 . .
N6 C16 C15 124.1(16) . .
N6 C16 H16 118.0 . .
C15 C16 H16 118.0 . .
N10 C17 C18 117.5(12) . .
N10 C17 C23 106.8(12) . .
C23 C17 C18 135.7(13) . .
N11 C18 C17 113.5(12) . .
N11 C18 C22 121.0(12) . .
C22 C18 C17 125.6(12) . .
N11 C19 H19 118.1 . .
N11 C19 C20 123.7(13) . .
C20 C19 H19 118.1 . .
C19 C20 H20 121.3 . .
C21 C20 C19 117.4(14) . .
C21 C20 H20 121.3 . .
C20 C21 H21 119.6 . .
C20 C21 C22 120.9(14) . .
C22 C21 H21 119.6 . .
C18 C22 C21 118.5(13) . .
C18 C22 H22 120.7 . .
C21 C22 H22 120.7 . .
C17 C23 H23 127.3 . .
C24 C23 C17 105.4(13) . .
C24 C23 H23 127.3 . .
N9 C24 H24 124.0 . .
C23 C24 N9 112.0(12) . .
C23 C24 H24 124.0 . .
N12 C25 C26 114.7(12) . .
N12 C25 C29 122.7(13) . .
C29 C25 C26 122.6(13) . .
N8 C26 C25 115.2(12) . .
N8 C26 C27 110.1(13) . .
C27 C26 C25 134.6(13) . .
C26 C27 H27 127.6 . .
C26 C27 C28 104.7(13) . .
C28 C27 H27 127.6 . .
N7 C28 C27 109.6(13) . .
N7 C28 H28 125.2 . .
C27 C28 H28 125.2 . .
C25 C29 H29 120.5 . .
C30 C29 C25 119.0(14) . .
C30 C29 H29 120.5 . .
C29 C30 H30 121.0 . .
C31 C30 C29 117.9(15) . .
C31 C30 H30 121.0 . .
C30 C31 H31 120.2 . .
C32 C31 C30 119.7(15) . .
C32 C31 H31 120.2 . .
N12 C32 C31 124.1(15) . .
N12 C32 H32 117.9 . .
C31 C32 H32 117.9 . .
N16 C33 C34 115.6(12) . .
N16 C33 C39 108.9(13) . .
C39 C33 C34 135.4(13) . .
N17 C34 C33 114.2(12) . .
N17 C34 C38 120.7(14) . .
C38 C34 C33 125.2(13) . .
N17 C35 H35 118.3 . .
N17 C35 C36 123.4(14) . .
C36 C35 H35 118.3 . .
C35 C36 H36 121.5 . .
C35 C36 C37 116.9(15) . .
C37 C36 H36 121.5 . .
C36 C37 H37 119.6 . .
C38 C37 C36 120.7(14) . .
C38 C37 H37 119.6 . .
C34 C38 H38 120.4 . .
C37 C38 C34 119.2(15) . .
C37 C38 H38 120.4 . .
C33 C39 H39 127.9 . .
C40 C39 C33 104.2(13) . .
C40 C39 H39 127.9 . .
N15 C40 H40 123.4 . .
C39 C40 N15 113.2(13) . .
C39 C40 H40 123.4 . .
N18 C41 C42 114.0(12) . .
N18 C41 C45 121.6(13) . .
C45 C41 C42 124.4(12) . .
N14 C42 C41 115.3(11) . .
N14 C42 C43 109.0(12) . .
C43 C42 C41 135.7(13) . .
C42 C43 H43 127.4 . .
C44 C43 C42 105.2(12) . .
C44 C43 H43 127.4 . .
N13 C44 C43 110.8(11) . .
N13 C44 H44 124.6 . .
C43 C44 H44 124.6 . .
C41 C45 H45 120.6 . .
C41 C45 C46 118.9(14) . .
C46 C45 H45 120.6 . .
C45 C46 H46 120.6 . .
C47 C46 C45 118.9(15) . .
C47 C46 H46 120.6 . .
C46 C47 H47 120.0 . .
C48 C47 C46 120.0(15) . .
C48 C47 H47 120.0 . .
N18 C48 C47 120.6(15) . .
N18 C48 H48 119.7 . .
C47 C48 H48 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.888(10) .
W1 O3 1.901(10) .
W1 O7 2.385(10) .
W1 O8 1.916(11) .
W1 O35 1.913(9) .
W1 O42 1.696(9) .
W2 O1 1.873(10) .
W2 O2 1.826(11) .
W2 O11 2.367(10) .
W2 O12 1.940(11) .
W2 O32 1.933(12) .
W2 O44 1.703(9) .
W3 O2 1.939(10) .
W3 O3 1.872(10) .
W3 O4 2.376(10) .
W3 O5 1.899(9) .
W3 O15 1.936(11) .
W3 O43 1.684(9) .
W4 O4 2.395(10) .
W4 O5 1.921(10) .
W4 O6 1.868(10) .
W4 O16 1.929(11) .
W4 O21 1.893(10) .
W4 O37 1.681(9) .
W5 O6 1.897(10) .
W5 O7 2.381(10) .
W5 O9 1.914(11) .
W5 O20 1.913(10) .
W5 O35 1.931(10) .
W5 O36 1.674(10) .
W6 O7 2.359(10) .
W6 O8 1.915(10) .
W6 O9 1.921(10) .
W6 O10 1.895(10) .
W6 O23 1.897(9) .
W6 O34 1.698(10) .
W7 O10 1.878(10) .
W7 O11 2.321(10) .
W7 O13 1.957(11) .
W7 O24 1.926(9) .
W7 O32 1.908(10) .
W7 O33 1.677(11) .
W8 O11 2.346(11) .
W8 O12 1.910(10) .
W8 O13 1.930(12) .
W8 O14 1.862(10) .
W8 O18 1.912(10) .
W8 O31 1.704(9) .
W9 O4 2.361(10) .
W9 O14 1.923(10) .
W9 O15 1.915(10) .
W9 O16 1.880(10) .
W9 O17 1.902(9) .
W9 O30 1.682(10) .
W10 O17 1.882(9) .
W10 O18 1.885(10) .
W10 O19 2.337(10) .
W10 O25 1.925(11) .
W10 O27 1.929(10) .
W10 O29 1.694(10) .
W11 O19 2.372(10) .
W11 O20 1.876(10) .
W11 O21 1.883(10) .
W11 O22 1.921(11) .
W11 O27 1.936(11) .
W11 O28 1.695(9) .
W12 O19 2.322(10) .
W12 O22 1.924(11) .
W12 O23 1.895(10) .
W12 O24 1.887(9) .
W12 O25 1.965(11) .
W12 O26 1.708(10) .
Mo1 Cu2 3.313(2) 2_765
Mo1 O38 1.751(9) .
Mo1 O39 1.757(9) .
Mo1 O40 1.755(9) .
Mo1 O41 1.763(10) .
Cu1 O37 2.329(9) .
Cu1 O38 1.976(9) .
Cu1 N1 1.956(11) .
Cu1 N4 1.974(11) .
Cu1 N5 2.048(11) .
Cu2 Mo1 3.313(2) 2_765
Cu2 O9W 2.200(11) .
Cu2 O41 2.081(9) 2_765
Cu2 N2 1.974(11) .
Cu2 N3 1.918(11) .
Cu2 N6 1.994(12) .
Cu3 O40 1.977(9) 2_655
Cu3 O44 2.384(9) .
Cu3 N7 1.916(11) .
Cu3 N10 1.973(11) .
Cu3 N11 1.983(11) .
Cu4 O7W 2.401(10) .
Cu4 O8W 2.000(10) .
Cu4 N8 1.957(11) .
Cu4 N9 1.948(12) .
Cu4 N12 2.011(12) .
Cu5 O39 1.961(9) .
Cu5 O42 2.600(10) 2_655
Cu5 N13 1.934(11) .
Cu5 N16 1.953(10) .
Cu5 N17 2.021(12) .
Cu6 O5W 2.065(9) .
Cu6 O6W 2.278(11) .
Cu6 N14 1.954(10) .
Cu6 N15 1.918(13) .
Cu6 N18 2.008(13) .
Si1 O4 1.587(10) .
Si1 O7 1.604(11) .
Si1 O11 1.653(11) .
Si1 O19 1.650(11) .
O40 Cu3 1.977(9) 2_655
O41 Cu2 2.081(9) 2_765
O42 Cu5 2.600(10) 2_655
N1 N2 1.338(16) .
N1 C12 1.371(17) .
N2 C10 1.356(17) .
N3 N4 1.353(16) .
N3 C8 1.343(17) .
N4 C1 1.353(16) .
N5 C2 1.349(17) .
N5 C3 1.342(18) .
N6 C9 1.373(18) .
N6 C16 1.34(2) .
N7 N8 1.365(15) .
N7 C28 1.338(17) .
N8 C26 1.354(18) .
N9 N10 1.346(15) .
N9 C24 1.358(18) .
N10 C17 1.360(17) .
N11 C18 1.349(16) .
N11 C19 1.339(17) .
N12 C25 1.361(17) .
N12 C32 1.337(18) .
N13 N14 1.361(14) .
N13 C44 1.362(16) .
N14 C42 1.378(17) .
N15 N16 1.370(16) .
N15 C40 1.362(18) .
N16 C33 1.367(18) .
N17 C34 1.357(17) .
N17 C35 1.337(18) .
N18 C41 1.348(18) .
N18 C48 1.335(18) .
C1 C2 1.43(2) .
C1 C7 1.382(19) .
C2 C6 1.396(19) .
C3 H3 0.9300 .
C3 C4 1.392(19) .
C4 H4 0.9300 .
C4 C5 1.37(2) .
C5 H5 0.9300 .
C5 C6 1.38(2) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C7 C8 1.39(2) .
C8 H8 0.9300 .
C9 C10 1.43(2) .
C9 C13 1.38(2) .
C10 C11 1.39(2) .
C11 H11 0.9300 .
C11 C12 1.35(2) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C13 C14 1.40(2) .
C14 H14 0.9300 .
C14 C15 1.36(2) .
C15 H15 0.9300 .
C15 C16 1.35(2) .
C16 H16 0.9300 .
C17 C18 1.429(19) .
C17 C23 1.400(18) .
C18 C22 1.385(19) .
C19 H19 0.9300 .
C19 C20 1.37(2) .
C20 H20 0.9300 .
C20 C21 1.36(2) .
C21 H21 0.9300 .
C21 C22 1.388(19) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C23 C24 1.34(2) .
C24 H24 0.9300 .
C25 C26 1.444(19) .
C25 C29 1.40(2) .
C26 C27 1.37(2) .
C27 H27 0.9300 .
C27 C28 1.39(2) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C29 C30 1.39(2) .
C30 H30 0.9300 .
C30 C31 1.38(2) .
C31 H31 0.9300 .
C31 C32 1.38(2) .
C32 H32 0.9300 .
C33 C34 1.45(2) .
C33 C39 1.392(19) .
C34 C38 1.38(2) .
C35 H35 0.9300 .
C35 C36 1.36(2) .
C36 H36 0.9300 .
C36 C37 1.39(2) .
C37 H37 0.9300 .
C37 C38 1.36(2) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C39 C40 1.34(2) .
C40 H40 0.9300 .
C41 C42 1.459(19) .
C41 C45 1.37(2) .
C42 C43 1.385(17) .
C43 H43 0.9300 .
C43 C44 1.367(19) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C45 C46 1.38(2) .
C46 H46 0.9300 .
C46 C47 1.38(2) .
C47 H47 0.9300 .
C47 C48 1.38(2) .
C48 H48 0.9300 .
