#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/10/4301084.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_4301084
loop_
_publ_author_name
'Toshihiro Yamase'
'Hiroko Abe'
'Eri Ishikawa'
'Hiroyuki Nojiri'
'Yuhgo Ohshima'
_publ_contact_author_email       tyamase@res.titech.ac.jp
_publ_contact_author_fax         +81-45-924-5260
_publ_contact_author_name        'Toshihiro Yamase'
_publ_contact_author_phone       +81-45-924-5260
_publ_section_title
;
Structure and Magnetism of [n-BuNH3]12[Cu4(GeW9O34)2].14H2O Sandwiching a
Rhomblike Cu48+ Tetragon through α-Keggin Linkage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              138
_journal_page_last               148
_journal_paper_doi               10.1021/ic8013267
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C48 H172 Cu4 Ge2 N12 O82 W18 '
_chemical_formula_sum            'C48 H172 Cu4 Ge2 N12 O82 W18'
_chemical_formula_weight         5938.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-07-14
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                108.740(7)
_cell_angle_beta                 94.934(6)
_cell_angle_gamma                98.701(8)
_cell_formula_units_Z            1
_cell_length_a                   12.598(7)
_cell_length_b                   16.115(10)
_cell_length_c                   16.337(10)
_cell_measurement_reflns_used    7956
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     3072(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24527
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    18.025
_exptl_absorpt_correction_T_max  0.5325
_exptl_absorpt_correction_T_min  0.2938
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         5.46
_refine_diff_density_min         -4.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_number_parameters     549
_refine_ls_number_reflns         13483
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0884P)²+42.9697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2196
_reflns_number_gt                9309
_reflns_number_total             13483
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic8013267_si_002.cif
_cod_data_source_block           '__GeW9Cu'
_cod_original_cell_volume        3073(3)
_cod_original_formula_sum        'C48 H172 Cu4 Ge2 N12 O82 W18 '
_cod_database_code               4301084
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W(1) W 0.60510(7) 0.32004(6) 0.77649(5) 0.0217(2) Uani 1.00 1 d . . .
W(2) W 0.66362(7) 0.19221(6) 0.55535(5) 0.0220(2) Uani 1.00 1 d . . .
W(3) W 0.38067(7) 0.16281(6) 0.60938(5) 0.0223(2) Uani 1.00 1 d . . .
W(4) W 0.45826(7) 0.48389(5) 0.79950(5) 0.02062(18) Uani 1.00 1 d . . .
W(5) W 0.71347(7) 0.51154(5) 0.74747(5) 0.02068(18) Uani 1.00 1 d . . .
W(6) W 0.77500(7) 0.38507(6) 0.52817(5) 0.02226(18) Uani 1.00 1 d . . .
W(7) W 0.57655(7) 0.24347(5) 0.37881(5) 0.02120(18) Uani 1.00 1 d . . .
W(8) W 0.29384(7) 0.21923(5) 0.43625(5) 0.02128(18) Uani 1.00 1 d . . .
W(9) W 0.23989(7) 0.33118(6) 0.63605(5) 0.02202(18) Uani 1.00 1 d . . .
Ge(1) Ge 0.50832(15) 0.36941(13) 0.58510(11) 0.0149(3) Uani 1.00 1 d . . .
Cu(1) Cu 0.36028(19) 0.53850(16) 0.61515(14) 0.0188(4) Uani 1.00 1 d . . .
Cu(2) Cu 0.59408(19) 0.56515(16) 0.56930(14) 0.0199(5) Uani 1.00 1 d . . .
O(1) O 0.6504(11) 0.2700(10) 0.8478(9) 0.034(3) Uani 1.00 1 d . . .
O(2) O 0.7192(10) 0.1032(9) 0.5644(8) 0.023(2) Uani 1.00 1 d . . .
O(3) O 0.3557(11) 0.0611(9) 0.6280(9) 0.028(3) Uani 1.00 1 d . . .
O(4) O 0.6733(10) 0.2641(9) 0.6772(8) 0.023(2) Uiso 1.00 1 d . . .
O(5) O 0.5145(9) 0.1497(7) 0.5581(7) 0.013(2) Uani 1.00 1 d . . .
O(6) O 0.4755(11) 0.2385(8) 0.7121(8) 0.023(2) Uani 1.00 1 d . . .
O(7) O 0.5237(11) 0.3958(10) 0.8446(8) 0.027(3) Uani 1.00 1 d . . .
O(8) O 0.7242(11) 0.4172(8) 0.8023(8) 0.024(3) Uani 1.00 1 d . . .
O(9) O 0.7926(10) 0.2743(9) 0.5540(8) 0.025(3) Uani 1.00 1 d . . .
O(10) O 0.6285(12) 0.1571(9) 0.4329(8) 0.028(3) Uani 1.00 1 d . . .
O(11) O 0.3125(10) 0.1277(9) 0.4926(8) 0.024(3) Uani 1.00 1 d . . .
O(12) O 0.2637(11) 0.2138(9) 0.6503(8) 0.027(3) Uani 1.00 1 d . . .
O(13) O 0.5557(11) 0.4089(8) 0.6966(8) 0.023(2) Uani 1.00 1 d . . .
O(14) O 0.6028(11) 0.3141(9) 0.5294(7) 0.023(3) Uani 1.00 1 d . . .
O(15) O 0.3902(10) 0.2946(7) 0.5700(8) 0.018(2) Uani 1.00 1 d . . .
O(16) O 0.4138(11) 0.5390(9) 0.8976(8) 0.025(3) Uani 1.00 1 d . . .
O(17) O 0.8269(10) 0.5864(9) 0.8101(7) 0.023(2) Uani 1.00 1 d . . .
O(18) O 0.9094(11) 0.4189(11) 0.5243(8) 0.035(3) Uani 1.00 1 d . . .
O(19) O 0.5756(10) 0.1810(10) 0.2708(8) 0.031(3) Uani 1.00 1 d . . .
O(20) O 0.2045(11) 0.1499(10) 0.3480(9) 0.031(3) Uani 1.00 1 d . . .
O(21) O 0.1152(10) 0.3323(10) 0.6733(9) 0.030(3) Uani 1.00 1 d . . .
O(22) O 0.6074(11) 0.5500(10) 0.8305(8) 0.028(3) Uani 1.00 1 d . . .
O(23) O 0.7722(10) 0.4375(9) 0.6503(9) 0.025(3) Uani 1.00 1 d . . .
O(24) O 0.7267(11) 0.3040(10) 0.4117(8) 0.031(3) Uani 1.00 1 d . . .
O(25) O 0.4343(11) 0.2032(10) 0.3962(8) 0.029(3) Uani 1.00 1 d . . .
O(26) O 0.1894(11) 0.2538(8) 0.5151(9) 0.029(3) Uani 1.00 1 d . . .
O(27) O 0.3421(10) 0.3871(9) 0.7415(8) 0.024(3) Uani 1.00 1 d . . .
O(28) O 0.4246(10) 0.5463(9) 0.7318(8) 0.022(2) Uani 1.00 1 d . . .
O(29) O 0.6598(10) 0.5684(8) 0.6808(8) 0.021(2) Uani 1.00 1 d . . .
O(30) O 0.7091(10) 0.4668(9) 0.4986(8) 0.023(2) Uani 1.00 1 d . . .
O(31) O 0.5439(10) 0.3474(9) 0.3700(8) 0.021(2) Uani 1.00 1 d . . .
O(32) O 0.3111(10) 0.3246(8) 0.4220(8) 0.020(2) Uiso 1.00 1 d . . .
O(33) O 0.2625(10) 0.4290(9) 0.6089(8) 0.025(3) Uiso 1.00 1 d . . .
O(34) O 0.4817(10) 0.4561(8) 0.5494(7) 0.021(2) Uani 1.00 1 d . . .
O(35) O 0.1495(12) 0.5604(10) 0.9928(10) 0.036(3) Uiso 1.00 1 d . . .
O(36) O 0.6798(12) 0.3139(10) 1.0275(10) 0.036(3) Uiso 1.00 1 d . . .
O(37) O 0.9554(12) 0.4960(10) 0.8840(10) 0.037(3) Uiso 1.00 1 d . . .
O(38) O 0.8797(19) 0.0306(16) 0.6345(16) 0.084(7) Uiso 1.00 1 d . . .
O(39) O 0.9631(17) 0.2227(15) 0.4746(15) 0.073(6) Uiso 1.00 1 d . . .
O(40) O 0.5608(13) 0.1981(12) 0.1007(11) 0.047(4) Uiso 1.00 1 d . . .
O(41) O 0.058(4) 0.098(3) 0.576(3) 0.24(2) Uiso 1.00 1 d . . .
N(1) N 0.9138(14) 0.3305(12) 0.7338(11) 0.030(4) Uiso 1.00 1 d . . .
N(2) N 0.0916(15) 0.3810(12) 0.4381(12) 0.034(4) Uiso 1.00 1 d . . .
N(3) N 0.4120(13) 0.2854(11) 0.1999(11) 0.028(3) Uiso 1.00 1 d . . .
N(4) N 0.5578(12) -0.0119(10) 0.6213(10) 0.020(3) Uiso 1.00 1 d . . .
N(5) N 0.3158(14) 0.4597(12) 1.0065(11) 0.029(3) Uiso 1.00 1 d . . .
N(6) N 0.855(2) 0.045(2) 0.413(2) 0.097(10) Uiso 1.00 1 d . . .
C(1) C 0.8968(18) 0.2625(15) 0.7730(14) 0.034(5) Uiso 1.00 1 d . . .
C(2) C 0.999(2) 0.263(2) 0.8294(19) 0.054(7) Uiso 1.00 1 d . . .
C(3) C 0.979(2) 0.184(2) 0.8718(19) 0.056(7) Uiso 1.00 1 d . . .
C(4) C 0.922(2) 0.221(2) 0.952(2) 0.065(8) Uiso 1.00 1 d . . .
C(5) C 0.0747(18) 0.3312(15) 0.3449(15) 0.035(5) Uiso 1.00 1 d . . .
C(6) C -0.039(2) 0.3274(17) 0.3000(16) 0.043(5) Uiso 1.00 1 d . . .
C(7) C -0.059(2) 0.4151(18) 0.2975(18) 0.049(6) Uiso 1.00 1 d . . .
C(8) C -0.166(2) 0.4094(18) 0.2363(18) 0.049(6) Uiso 1.00 1 d . . .
C(9) C 0.3107(16) 0.2243(13) 0.1962(13) 0.025(4) Uiso 1.00 1 d . . .
C(10) C 0.2416(19) 0.1994(16) 0.1065(15) 0.038(5) Uiso 1.00 1 d . . .
C(11) C 0.121(2) 0.147(2) 0.099(2) 0.082(10) Uiso 1.00 1 d . . .
C(12) C 0.123(2) 0.061(2) 0.110(2) 0.069(9) Uiso 1.00 1 d . . .
C(13) C 0.564(2) 0.025(2) 0.720(2) 0.065(8) Uiso 1.00 1 d . . .
C(14) C 0.660(2) 0.023(2) 0.768(2) 0.064(8) Uiso 1.00 1 d . . .
C(15) C 0.652(2) 0.057(2) 0.871(2) 0.058(7) Uiso 1.00 1 d . . .
C(16) C 0.589(2) 0.008(2) 0.905(2) 0.067(8) Uiso 1.00 1 d . . .
C(17) C 0.2675(18) 0.3627(15) 0.9467(15) 0.034(5) Uiso 1.00 1 d . . .
C(18) C 0.3559(17) 0.3055(15) 0.9457(14) 0.032(4) Uiso 1.00 1 d . . .
C(19) C 0.307(2) 0.2097(17) 0.8782(16) 0.042(5) Uiso 1.00 1 d . . .
C(20) C 0.390(2) 0.1467(17) 0.8779(17) 0.044(6) Uiso 1.00 1 d . . .
C(21) C 0.864(3) 0.022(3) 0.304(3) 0.109(14) Uiso 1.00 1 d . . .
C(22) C 0.807(2) 0.082(2) 0.273(2) 0.070(9) Uiso 1.00 1 d . . .
C(23) C 0.847(3) 0.069(3) 0.191(3) 0.103(14) Uiso 1.00 1 d . . .
C(24) C 0.770(3) 0.095(3) 0.131(3) 0.122(16) Uiso 1.00 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 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ge Ge 0.155 1.800
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
W W -0.849 6.872
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O(1) W(1) O(4) 100.1(6) yes . . .
O(1) W(1) O(6) 103.1(6) yes . . .
O(1) W(1) O(7) 101.2(7) yes . . .
O(1) W(1) O(8) 99.0(6) yes . . .
O(1) W(1) O(13) 171.1(5) yes . . .
O(4) W(1) O(6) 85.4(5) yes . . .
O(4) W(1) O(7) 158.7(7) yes . . .
O(4) W(1) O(8) 85.1(5) yes . . .
O(4) W(1) O(13) 84.9(5) yes . . .
O(6) W(1) O(7) 90.9(5) yes . . .
O(6) W(1) O(8) 157.1(6) yes . . .
O(6) W(1) O(13) 84.5(5) yes . . .
O(7) W(1) O(8) 90.4(5) yes . . .
O(7) W(1) O(13) 73.8(6) yes . . .
O(8) W(1) O(13) 74.0(5) yes . . .
O(2) W(2) O(4) 101.0(6) yes . . .
O(2) W(2) O(5) 100.2(6) yes . . .
O(2) W(2) O(9) 101.0(6) yes . . .
O(2) W(2) O(10) 100.5(6) yes . . .
O(2) W(2) O(14) 172.6(5) yes . . .
O(4) W(2) O(5) 87.7(4) yes . . .
O(4) W(2) O(9) 86.0(5) yes . . .
O(4) W(2) O(10) 158.5(6) yes . . .
O(4) W(2) O(14) 84.1(5) yes . . .
O(5) W(2) O(9) 158.6(6) yes . . .
O(5) W(2) O(10) 87.3(5) yes . . .
O(5) W(2) O(14) 85.3(5) yes . . .
O(9) W(2) O(10) 91.1(6) yes . . .
O(9) W(2) O(14) 73.7(5) yes . . .
O(10) W(2) O(14) 74.7(5) yes . . .
O(3) W(3) O(5) 98.7(6) yes . . .
O(3) W(3) O(6) 102.7(6) yes . . .
O(3) W(3) O(11) 100.5(6) yes . . .
O(3) W(3) O(12) 102.0(6) yes . . .
O(3) W(3) O(15) 171.7(5) yes . . .
O(5) W(3) O(6) 84.4(5) yes . . .
O(5) W(3) O(11) 85.0(5) yes . . .
O(5) W(3) O(12) 159.3(6) yes . . .
O(5) W(3) O(15) 85.3(5) yes . . .
O(6) W(3) O(11) 155.7(6) yes . . .
O(6) W(3) O(12) 91.2(5) yes . . .
O(6) W(3) O(15) 84.9(5) yes . . .
O(11) W(3) O(12) 91.0(6) yes . . .
O(11) W(3) O(15) 72.5(5) yes . . .
O(12) W(3) O(15) 74.2(5) yes . . .
O(7) W(4) O(13) 71.8(5) yes . . .
O(7) W(4) O(16) 95.3(6) yes . . .
O(7) W(4) O(22) 82.7(6) yes . . .
O(7) W(4) O(27) 85.7(6) yes . . .
O(7) W(4) O(28) 161.4(5) yes . . .
O(13) W(4) O(16) 164.1(5) yes . . .
O(13) W(4) O(22) 73.1(4) yes . . .
O(13) W(4) O(27) 85.0(5) yes . . .
O(13) W(4) O(28) 89.6(5) yes . . .
O(16) W(4) O(22) 96.5(5) yes . . .
O(16) W(4) O(27) 103.8(5) yes . . .
O(16) W(4) O(28) 102.9(6) yes . . .
O(22) W(4) O(27) 157.5(5) yes . . .
O(22) W(4) O(28) 91.5(6) yes . . .
O(27) W(4) O(28) 93.4(6) yes . . .
O(8) W(5) O(13) 73.4(5) yes . . .
O(8) W(5) O(17) 96.5(6) yes . . .
O(8) W(5) O(22) 85.2(6) yes . . .
O(8) W(5) O(23) 86.8(6) yes . . .
O(8) W(5) O(29) 159.6(5) yes . . .
O(13) W(5) O(17) 165.9(5) yes . . .
O(13) W(5) O(22) 72.5(4) yes . . .
O(13) W(5) O(23) 86.5(4) yes . . .
O(13) W(5) O(29) 86.2(5) yes . . .
O(17) W(5) O(22) 97.3(5) yes . . .
O(17) W(5) O(23) 102.9(5) yes . . .
O(17) W(5) O(29) 103.8(6) yes . . .
O(22) W(5) O(23) 158.9(5) yes . . .
O(22) W(5) O(29) 89.8(6) yes . . .
O(23) W(5) O(29) 91.0(6) yes . . .
O(9) W(6) O(14) 74.0(5) yes . . .
O(9) W(6) O(18) 96.0(7) yes . . .
O(9) W(6) O(23) 85.7(6) yes . . .
O(9) W(6) O(24) 83.7(6) yes . . .
O(9) W(6) O(30) 159.8(5) yes . . .
O(14) W(6) O(18) 169.4(7) yes . . .
O(14) W(6) O(23) 83.2(4) yes . . .
O(14) W(6) O(24) 74.2(5) yes . . .
O(14) W(6) O(30) 85.9(5) yes . . .
O(18) W(6) O(23) 99.9(5) yes . . .
O(18) W(6) O(24) 101.6(6) yes . . .
O(18) W(6) O(30) 103.9(7) yes . . .
O(23) W(6) O(24) 156.9(6) yes . . .
O(23) W(6) O(30) 94.7(6) yes . . .
O(24) W(6) O(30) 88.3(6) yes . . .
O(10) W(7) O(14) 73.0(5) yes . . .
O(10) W(7) O(19) 97.7(7) yes . . .
O(10) W(7) O(24) 83.5(6) yes . . .
O(10) W(7) O(25) 88.5(6) yes . . .
O(10) W(7) O(31) 159.7(4) yes . . .
O(14) W(7) O(19) 169.5(6) yes . . .
O(14) W(7) O(24) 73.2(5) yes . . .
O(14) W(7) O(25) 83.6(5) yes . . .
O(14) W(7) O(31) 87.0(5) yes . . .
O(19) W(7) O(24) 101.2(6) yes . . .
O(19) W(7) O(25) 101.5(5) yes . . .
O(19) W(7) O(31) 101.8(7) yes . . .
O(24) W(7) O(25) 156.8(5) yes . . .
O(24) W(7) O(31) 87.4(6) yes . . .
O(25) W(7) O(31) 92.8(6) yes . . .
O(11) W(8) O(15) 73.7(4) yes . . .
O(11) W(8) O(20) 96.5(6) yes . . .
O(11) W(8) O(25) 86.5(6) yes . . .
O(11) W(8) O(26) 86.1(6) yes . . .
O(11) W(8) O(32) 158.6(5) yes . . .
O(15) W(8) O(20) 167.0(6) yes . . .
O(15) W(8) O(25) 86.1(4) yes . . .
O(15) W(8) O(26) 73.4(5) yes . . .
O(15) W(8) O(32) 85.0(5) yes . . .
O(20) W(8) O(25) 102.1(6) yes . . .
O(20) W(8) O(26) 97.7(6) yes . . .
O(20) W(8) O(32) 104.9(7) yes . . .
O(25) W(8) O(26) 159.4(5) yes . . .
O(25) W(8) O(32) 89.4(6) yes . . .
O(26) W(8) O(32) 90.5(6) yes . . .
O(12) W(9) O(15) 73.1(5) yes . . .
O(12) W(9) O(21) 96.9(7) yes . . .
O(12) W(9) O(26) 82.3(5) yes . . .
O(12) W(9) O(27) 85.3(5) yes . . .
O(12) W(9) O(33) 159.9(6) yes . . .
O(15) W(9) O(21) 166.6(5) yes . . .
O(15) W(9) O(26) 71.7(5) yes . . .
O(15) W(9) O(27) 85.1(4) yes . . .
O(15) W(9) O(33) 86.9(5) yes . . .
O(21) W(9) O(26) 98.5(5) yes . . .
O(21) W(9) O(27) 103.3(5) yes . . .
O(21) W(9) O(33) 103.2(7) yes . . .
O(26) W(9) O(27) 156.0(6) yes . . .
O(26) W(9) O(33) 93.6(6) yes . . .
O(27) W(9) O(33) 91.0(6) yes . . .
O(13) Ge(1) O(14) 108.9(6) yes . . .
O(13) Ge(1) O(15) 106.5(6) yes . . .
O(13) Ge(1) O(34) 110.9(6) yes . . .
O(14) Ge(1) O(15) 109.0(6) yes . . .
O(14) Ge(1) O(34) 112.0(6) yes . . .
O(15) Ge(1) O(34) 109.3(6) yes . . .
O(28) Cu(1) O(30) 177.4(6) yes . . 2_666
O(28) Cu(1) O(31) 88.9(5) yes . . 2_666
O(28) Cu(1) O(33) 88.2(5) yes . . .
O(30) Cu(1) O(31) 91.3(5) yes 2_666 . 2_666
O(30) Cu(1) O(33) 91.4(5) yes 2_666 . .
O(31) Cu(1) O(33) 175.8(5) yes 2_666 . .
O(29) Cu(2) O(32) 92.0(5) yes . . 2_666
O(29) Cu(2) O(34) 95.2(5) yes . . .
O(29) Cu(2) O(34) 172.1(5) yes . . 2_666
O(32) Cu(2) O(34) 172.0(6) yes 2_666 . .
O(32) Cu(2) O(34) 95.5(5) yes 2_666 . 2_666
O(34) Cu(2) O(34) 77.5(5) yes . . 2_666
W(1) O(4) W(2) 150.6(7) yes . . .
W(2) O(5) W(3) 151.1(5) yes . . .
W(1) O(6) W(3) 155.3(8) yes . . .
W(1) O(7) W(4) 120.4(7) yes . . .
W(1) O(8) W(5) 118.9(7) yes . . .
W(2) O(9) W(6) 118.7(7) yes . . .
W(2) O(10) W(7) 119.6(7) yes . . .
W(3) O(11) W(8) 120.5(6) yes . . .
W(3) O(12) W(9) 120.6(8) yes . . .
W(1) O(13) W(4) 93.9(5) yes . . .
W(1) O(13) W(5) 93.8(4) yes . . .
W(1) O(13) Ge(1) 124.6(6) yes . . .
W(4) O(13) W(5) 95.6(4) yes . . .
W(4) O(13) Ge(1) 122.7(7) yes . . .
W(5) O(13) Ge(1) 118.8(7) yes . . .
W(2) O(14) W(6) 93.5(5) yes . . .
W(2) O(14) W(7) 92.6(4) yes . . .
W(2) O(14) Ge(1) 124.1(7) yes . . .
W(6) O(14) W(7) 91.9(4) yes . . .
W(6) O(14) Ge(1) 122.8(6) yes . . .
W(7) O(14) Ge(1) 123.1(6) yes . . .
W(3) O(15) W(8) 93.1(3) yes . . .
W(3) O(15) W(9) 92.1(4) yes . . .
W(3) O(15) Ge(1) 123.1(6) yes . . .
W(8) O(15) W(9) 94.6(4) yes . . .
W(8) O(15) Ge(1) 122.2(7) yes . . .
W(9) O(15) Ge(1) 123.5(5) yes . . .
W(4) O(22) W(5) 118.2(6) yes . . .
W(5) O(23) W(6) 151.4(9) yes . . .
W(6) O(24) W(7) 119.5(7) yes . . .
W(7) O(25) W(8) 154.4(8) yes . . .
W(8) O(26) W(9) 119.8(7) yes . . .
W(4) O(27) W(9) 144.2(9) yes . . .
W(4) O(28) Cu(1) 144.9(7) yes . . .
W(5) O(29) Cu(2) 149.3(7) yes . . .
W(6) O(30) Cu(1) 129.7(6) yes . . 2_666
W(7) O(31) Cu(1) 130.3(7) yes . . 2_666
W(8) O(32) Cu(2) 149.2(8) yes . . 2_666
W(9) O(33) Cu(1) 149.1(8) yes . . .
Ge(1) O(34) Cu(2) 122.0(6) yes . . .
Ge(1) O(34) Cu(2) 122.5(6) yes . . 2_666
Cu(2) O(34) Cu(2) 102.5(6) yes . . 2_666
N(1) C(1) C(2) 111(2) yes . . .
C(1) C(2) C(3) 111(2) yes . . .
C(2) C(3) C(4) 107(2) yes . . .
N(2) C(5) C(6) 113.1(19) yes . . .
C(5) C(6) C(7) 114.0(19) yes . . .
C(6) C(7) C(8) 114(2) yes . . .
N(3) C(9) C(10) 109.3(19) yes . . .
C(9) C(10) C(11) 114(2) yes . . .
C(10) C(11) C(12) 111(3) yes . . .
N(4) C(13) C(14) 116(2) yes . . .
C(13) C(14) C(15) 110(2) yes . . .
C(14) C(15) C(16) 121(2) yes . . .
N(5) C(17) C(18) 108.3(16) yes . . .
C(17) C(18) C(19) 106.6(17) yes . . .
C(18) C(19) C(20) 109.2(18) yes . . .
N(6) C(21) C(22) 108(3) yes . . .
C(21) C(22) C(23) 99(3) yes . . .
C(22) C(23) C(24) 109(3) yes . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
W(1) O(1) 1.721(18) yes . .
W(1) O(4) 1.928(13) yes . .
W(1) O(6) 1.915(11) yes . .
W(1) O(7) 1.866(14) yes . .
W(1) O(8) 1.907(12) yes . .
W(1) O(13) 2.339(15) yes . .
W(2) O(2) 1.730(15) yes . .
W(2) O(4) 1.937(12) yes . .
W(2) O(5) 1.909(11) yes . .
W(2) O(9) 1.940(13) yes . .
W(2) O(10) 1.888(12) yes . .
W(2) O(14) 2.357(16) yes . .
W(3) O(3) 1.749(16) yes . .
W(3) O(5) 1.956(12) yes . .
W(3) O(6) 1.905(11) yes . .
W(3) O(11) 1.891(12) yes . .
W(3) O(12) 1.865(15) yes . .
W(3) O(15) 2.398(14) yes . .
W(4) O(7) 2.039(17) yes . .
W(4) O(13) 2.300(13) yes . .
W(4) O(16) 1.749(13) yes . .
W(4) O(22) 1.951(13) yes . .
W(4) O(27) 1.895(11) yes . .
W(4) O(28) 1.783(16) yes . .
W(5) O(8) 2.012(15) yes . .
W(5) O(13) 2.284(12) yes . .
W(5) O(17) 1.726(11) yes . .
W(5) O(22) 2.008(14) yes . .
W(5) O(23) 1.935(13) yes . .
W(5) O(29) 1.785(15) yes . .
W(6) O(9) 2.001(16) yes . .
W(6) O(14) 2.300(13) yes . .
W(6) O(18) 1.712(14) yes . .
W(6) O(23) 1.906(14) yes . .
W(6) O(24) 1.913(12) yes . .
W(6) O(30) 1.823(16) yes . .
W(7) O(10) 2.028(17) yes . .
W(7) O(14) 2.325(11) yes . .
W(7) O(19) 1.726(12) yes . .
W(7) O(24) 1.936(13) yes . .
W(7) O(25) 1.889(14) yes . .
W(7) O(31) 1.830(16) yes . .
W(8) O(11) 2.005(16) yes . .
W(8) O(15) 2.262(11) yes . .
W(8) O(20) 1.703(11) yes . .
W(8) O(25) 1.963(15) yes . .
W(8) O(26) 1.936(15) yes . .
W(8) O(32) 1.771(14) yes . .
W(9) O(12) 2.041(16) yes . .
W(9) O(15) 2.319(13) yes . .
W(9) O(21) 1.733(13) yes . .
W(9) O(26) 1.956(12) yes . .
W(9) O(27) 1.926(11) yes . .
W(9) O(33) 1.760(16) yes . .
Ge(1) O(13) 1.742(12) yes . .
Ge(1) O(14) 1.739(14) yes . .
Ge(1) O(15) 1.713(11) yes . .
Ge(1) O(34) 1.742(15) yes . .
Cu(1) O(28) 1.963(14) yes . .
Cu(1) O(30) 1.955(14) yes . 2_666
Cu(1) O(31) 1.972(13) yes . 2_666
Cu(1) O(33) 1.961(14) yes . .
Cu(2) O(29) 1.916(14) yes . .
Cu(2) O(32) 1.942(13) yes . 2_666
Cu(2) O(34) 2.000(12) yes . .
Cu(2) O(34) 1.987(12) yes . 2_666
N(1) C(1) 1.44(3) yes . .
N(2) C(5) 1.45(2) yes . .
N(3) C(9) 1.47(2) yes . .
N(4) C(13) 1.52(3) yes . .
N(5) C(17) 1.55(2) yes . .
N(6) C(21) 1.73(6) yes . .
C(1) C(2) 1.52(3) yes . .
C(2) C(3) 1.62(5) yes . .
C(3) C(4) 1.54(4) yes . .
C(5) C(6) 1.53(3) yes . .
C(6) C(7) 1.49(4) yes . .
C(7) C(8) 1.58(4) yes . .
C(9) C(10) 1.54(3) yes . .
C(10) C(11) 1.60(4) yes . .
C(11) C(12) 1.44(6) yes . .
C(13) C(14) 1.40(4) yes . .
C(14) C(15) 1.60(4) yes . .
C(15) C(16) 1.31(5) yes . .
C(17) C(18) 1.55(3) yes . .
C(18) C(19) 1.57(2) yes . .
C(19) C(20) 1.57(4) yes . .
C(21) C(22) 1.47(7) yes . .
C(22) C(23) 1.43(6) yes . .
C(23) C(24) 1.52(7) yes . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cu(1) C(8) 3.59(2) ? . 2_566
O(1) O(35) 3.580(18) ? . 2_667
O(1) O(36) 2.77(2) ? . .
O(1) C(1) 3.44(2) ? . .
O(1) C(15) 3.57(4) ? . .
O(2) O(3) 3.341(16) ? . 2_656
O(2) O(11) 3.48(2) ? . 2_656
O(2) O(38) 2.82(3) ? . .
O(2) N(4) 2.96(2) ? . .
O(2) N(6) 3.10(3) ? . .
O(3) O(2) 3.341(16) ? . 2_656
O(3) O(10) 3.37(2) ? . 2_656
O(3) N(4) 2.96(2) ? . .
O(3) N(6) 2.82(3) ? . 2_656
O(3) C(13) 3.13(3) ? . .
O(3) C(21) 3.33(5) ? . 2_656
O(4) N(1) 3.01(2) ? . .
O(4) C(1) 3.11(2) ? . .
O(5) N(4) 3.19(2) ? . .
O(5) N(4) 3.016(16) ? . 2_656
O(7) N(5) 3.086(18) ? . 2_667
O(7) C(18) 3.25(2) ? . .
O(8) O(35) 3.46(2) ? . 2_667
O(8) O(37) 3.000(19) ? . .
O(8) N(1) 3.06(2) ? . .
O(8) N(5) 3.25(2) ? . 2_667
O(8) C(1) 3.50(2) ? . .
O(9) O(39) 2.70(2) ? . .
O(9) N(1) 2.98(2) ? . .
O(10) O(3) 3.37(2) ? . 2_656
O(10) N(4) 2.901(19) ? . 2_656
O(10) N(6) 3.58(3) ? . .
O(10) C(13) 3.59(2) ? . 2_656
O(11) O(2) 3.48(2) ? . 2_656
O(11) O(38) 3.25(2) ? . 2_656
O(11) N(4) 2.97(2) ? . 2_656
O(12) O(41) 2.87(4) ? . .
O(16) O(36) 2.78(2) ? . 2_667
O(16) N(5) 2.77(2) ? . .
O(16) C(17) 3.50(3) ? . .
O(17) O(37) 2.78(2) ? . .
O(17) C(5) 3.45(3) ? . 2_666
O(17) C(7) 3.54(3) ? . 2_666
O(17) C(10) 3.55(2) ? . 2_666
O(18) O(18) 3.54(2) ? . 2_766
O(18) O(39) 3.19(3) ? . .
O(18) N(2) 2.84(2) ? . 1_655
O(18) N(2) 3.09(2) ? . 2_666
O(18) C(7) 3.42(2) ? . 2_666
O(19) O(40) 2.87(2) ? . .
O(19) N(3) 3.21(2) ? . .
O(19) C(13) 3.57(3) ? . 2_656
O(19) C(22) 3.53(4) ? . .
O(20) O(38) 3.05(3) ? . 2_656
O(20) C(5) 3.57(3) ? . .
O(20) C(9) 3.37(2) ? . .
O(20) C(14) 3.59(3) ? . 2_656
O(21) O(39) 3.40(2) ? . 1_455
O(21) O(41) 3.53(5) ? . .
O(21) N(1) 2.80(2) ? . 1_455
O(21) C(1) 3.53(2) ? . 1_455
O(21) C(2) 3.45(3) ? . 1_455
O(22) N(3) 2.89(2) ? . 2_666
O(22) N(5) 2.82(2) ? . 2_667
O(22) C(17) 3.57(2) ? . 2_667
O(22) C(18) 3.59(2) ? . 2_667
O(23) N(1) 3.17(2) ? . .
O(25) N(4) 3.02(2) ? . 2_656
O(25) C(13) 3.57(3) ? . 2_656
O(26) O(39) 2.80(2) ? . 1_455
O(26) O(41) 3.28(6) ? . .
O(26) N(2) 3.07(2) ? . .
O(28) N(3) 2.97(2) ? . 2_666
O(28) C(8) 3.48(3) ? . 2_566
O(29) N(3) 2.86(2) ? . 2_666
O(29) C(9) 3.24(2) ? . 2_666
O(30) N(2) 3.07(2) ? . 2_666
O(31) N(3) 2.90(2) ? . .
O(32) N(2) 3.05(2) ? . .
O(32) C(5) 3.16(2) ? . .
O(32) C(9) 3.52(2) ? . .
O(33) N(2) 3.18(2) ? . .
O(33) C(8) 3.45(3) ? . 2_566
O(35) O(1) 3.580(18) ? . 2_667
O(35) O(8) 3.46(2) ? . 2_667
O(35) O(36) 2.84(2) ? . 2_667
O(35) O(37) 2.74(2) ? . 1_455
O(35) O(37) 2.81(2) ? . 2_667
O(35) N(5) 2.87(2) ? . .
O(36) O(1) 2.77(2) ? . .
O(36) O(16) 2.78(2) ? . 2_667
O(36) O(35) 2.84(2) ? . 2_667
O(36) O(40) 2.84(2) ? . 1_556
O(36) C(8) 3.51(2) ? . 1_656
O(37) O(8) 3.000(19) ? . .
O(37) O(17) 2.78(2) ? . .
O(37) O(35) 2.74(2) ? . 1_655
O(37) O(35) 2.81(2) ? . 2_667
O(37) N(1) 2.93(2) ? . .
O(37) C(1) 3.54(2) ? . .
O(38) O(2) 2.82(3) ? . .
O(38) O(11) 3.25(2) ? . 2_656
O(38) O(20) 3.05(3) ? . 2_656
O(38) O(41) 2.72(6) ? . 1_655
O(39) O(9) 2.70(2) ? . .
O(39) O(18) 3.19(3) ? . .
O(39) O(21) 3.40(2) ? . 1_655
O(39) O(26) 2.80(2) ? . 1_655
O(39) O(41) 3.29(7) ? . 1_655
O(39) N(2) 3.06(3) ? . 1_655
O(39) N(6) 2.79(3) ? . .
O(39) C(5) 3.42(3) ? . 1_655
O(39) C(21) 3.49(4) ? . .
O(39) C(22) 3.55(3) ? . .
O(40) O(19) 2.87(2) ? . .
O(40) O(36) 2.84(2) ? . 1_554
O(40) N(3) 2.82(2) ? . .
O(40) C(16) 3.53(4) ? . 2_656
O(40) C(24) 3.40(5) ? . .
O(41) O(12) 2.87(4) ? . .
O(41) O(21) 3.53(5) ? . .
O(41) O(26) 3.28(6) ? . .
O(41) O(38) 2.72(6) ? . 1_455
O(41) O(39) 3.29(7) ? . 1_455
O(41) O(41) 3.34(6) ? . 2_556
O(41) N(6) 3.33(6) ? . 1_455
O(41) N(6) 2.74(7) ? . 2_656
O(41) C(21) 3.35(9) ? . 2_656
N(1) O(4) 3.01(2) ? . .
N(1) O(8) 3.06(2) ? . .
N(1) O(9) 2.98(2) ? . .
N(1) O(21) 2.80(2) ? . 1_655
N(1) O(23) 3.17(2) ? . .
N(1) O(37) 2.93(2) ? . .
N(2) O(18) 2.84(2) ? . 1_455
N(2) O(18) 3.09(2) ? . 2_666
N(2) O(26) 3.07(2) ? . .
N(2) O(30) 3.07(2) ? . 2_666
N(2) O(32) 3.05(2) ? . .
N(2) O(33) 3.18(2) ? . .
N(2) O(39) 3.06(3) ? . 1_455
N(3) O(19) 3.21(2) ? . .
N(3) O(22) 2.89(2) ? . 2_666
N(3) O(28) 2.967(19) ? . 2_666
N(3) O(29) 2.86(2) ? . 2_666
N(3) O(31) 2.90(2) ? . .
N(3) O(40) 2.82(2) ? . .
N(4) O(2) 2.96(2) ? . .
N(4) O(3) 2.96(2) ? . .
N(4) O(5) 3.19(2) ? . .
N(4) O(5) 3.016(16) ? . 2_656
N(4) O(10) 2.901(19) ? . 2_656
N(4) O(11) 2.97(2) ? . 2_656
N(4) O(25) 3.02(2) ? . 2_656
N(5) O(7) 3.086(18) ? . 2_667
N(5) O(8) 3.25(2) ? . 2_667
N(5) O(16) 2.77(2) ? . .
N(5) O(22) 2.82(2) ? . 2_667
N(5) O(35) 2.87(2) ? . .
N(6) O(2) 3.10(3) ? . .
N(6) O(3) 2.82(3) ? . 2_656
N(6) O(10) 3.58(3) ? . .
N(6) O(39) 2.79(3) ? . .
N(6) O(41) 3.33(6) ? . 1_655
N(6) O(41) 2.74(7) ? . 2_656
C(1) O(1) 3.44(2) ? . .
C(1) O(4) 3.11(2) ? . .
C(1) O(8) 3.50(2) ? . .
C(1) O(21) 3.53(2) ? . 1_655
C(1) O(37) 3.54(2) ? . .
C(2) O(21) 3.45(3) ? . 1_655
C(2) C(17) 3.60(3) ? . 1_655
C(5) O(17) 3.45(3) ? . 2_666
C(5) O(20) 3.57(3) ? . .
C(5) O(32) 3.16(2) ? . .
C(5) O(39) 3.42(3) ? . 1_455
C(7) O(17) 3.54(3) ? . 2_666
C(7) O(18) 3.42(2) ? . 2_666
C(8) Cu(1) 3.59(2) ? . 2_566
C(8) O(28) 3.48(3) ? . 2_566
C(8) O(33) 3.45(3) ? . 2_566
C(8) O(36) 3.51(2) ? . 1_454
C(9) O(20) 3.37(2) ? . .
C(9) O(29) 3.24(2) ? . 2_666
C(9) O(32) 3.52(2) ? . .
C(10) O(17) 3.55(2) ? . 2_666
C(13) O(3) 3.13(3) ? . .
C(13) O(10) 3.59(3) ? . 2_656
C(13) O(19) 3.57(3) ? . 2_656
C(13) O(25) 3.57(3) ? . 2_656
C(14) O(20) 3.59(3) ? . 2_656
C(15) O(1) 3.57(4) ? . .
C(16) O(40) 3.53(4) ? . 2_656
C(17) O(16) 3.50(3) ? . .
C(17) O(22) 3.57(2) ? . 2_667
C(17) C(2) 3.60(3) ? . 1_455
C(18) O(7) 3.25(2) ? . .
C(18) O(22) 3.59(2) ? . 2_667
C(21) O(3) 3.33(5) ? . 2_656
C(21) O(39) 3.49(4) ? . .
C(21) O(41) 3.35(9) ? . 2_656
C(22) O(19) 3.53(4) ? . .
C(22) O(39) 3.55(3) ? . .
C(24) O(40) 3.40(5) ? . .
Cu(1) O(34) 2.289(13) ? . .
Cu(1) Cu(2) 3.102(3) ? . .
Cu(1) Cu(2) 3.091(3) ? . 2_666
Cu(1) Cu(1) 5.356(3) ? . 2_666
Cu(2) Cu(2) 3.110(2) ? . 2_666
Ge(1) Ge(1) 5.760(3) ? . 2_666
