#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:23:13 +0100 (vie 25 de mar de 2016) $
#$Revision: 179893 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/89/7018988.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_7018988
loop_
_publ_author_name
'Huang, Peng'
'Qin, Chao'
'Wang, Xin-Long'
'Sun, Chun-Yi'
'Xing, Yan'
'Wang, Hai-Ning'
'Shao, Kui-Zhan'
'Su, Zhong-Min'
_publ_section_title
;
 A new organic--inorganic hybrid based on the crescent-shaped polyoxoanion
 [H6SiNb18O54]8− and copper--organic cations
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              6075
_journal_paper_doi               10.1039/c2dt30265a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C4 H8 Cu N4 Nb18 O54 Si, 3(C4 H8 Cu N4) 22(H2O)'
_chemical_formula_sum            'C16 H82 Cu4 N16 Nb18 O76 Si'
_chemical_formula_weight         3669.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 102.993(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.811(2)
_cell_length_b                   21.753(2)
_cell_length_c                   22.390(2)
_cell_measurement_reflns_used    29468
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.26
_cell_volume                     11774.8(18)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29468
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    2.486
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6160
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         10618
_refine_ls_number_restraints     386
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0294
_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)+(0.0253P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                8371
_reflns_number_total             10618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30265a.txt
_cod_data_source_block           www
_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_cell_volume        11775.2(19)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7018988
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Nb1 Nb 0.266740(14) 0.376981(17) 0.220021(17) 0.02118(9) Uani 1 1 d U . .
Nb2 Nb 0.175589(14) 0.376872(17) 0.316525(17) 0.02028(9) Uani 1 1 d U . .
Nb3 Nb 0.054566(14) 0.422249(17) 0.188168(18) 0.02532(10) Uani 1 1 d U . .
Nb4 Nb 0.154361(16) 0.422388(17) 0.082732(18) 0.02624(10) Uani 1 1 d U . .
Nb5 Nb 0.184365(15) 0.225945(18) 0.323570(19) 0.02818(10) Uani 1 1 d U . .
Nb6 Nb 0.272711(15) 0.225468(18) 0.229951(19) 0.02939(10) Uani 1 1 d U . .
Nb7 Nb 0.147645(15) 0.293273(17) 0.184578(18) 0.02495(10) Uani 1 1 d U . .
Nb8 Nb 0.299121(14) 0.313679(18) 0.357717(18) 0.02516(10) Uani 1 1 d U . .
Nb9 Nb 0.27572(2) 0.5000 0.11280(3) 0.02621(13) Uani 1 2 d SU . .
Nb10 Nb 0.07803(2) 0.5000 0.32252(3) 0.02494(13) Uani 1 2 d SU . .
Si1 Si 0.18297(6) 0.5000 0.22484(7) 0.0166(3) Uani 1 2 d SU . .
Cu1 Cu 0.97752(2) 0.26166(3) 0.30458(3) 0.0568(2) Uani 1 1 d U . .
Cu2A Cu 0.2586(4) 0.2540(6) 0.0023(6) 0.0722(18) Uani 0.40 1 d PU . 1
Cu2B Cu 0.2298(14) 0.2348(17) -0.004(2) 0.0722(18) Uani 0.10 1 d PU . 2
O2 O 0.14161(11) 0.43788(12) 0.34960(13) 0.0269(6) Uani 1 1 d U . .
Cu3 Cu 0.2500 0.2500 0.5000 0.0411(2) Uani 1 2 d SDU . .
O3 O 0.24486(10) 0.37901(12) 0.37387(12) 0.0247(6) Uani 1 1 d U . .
O5 O 0.31595(10) 0.37821(12) 0.29895(12) 0.0249(6) Uani 1 1 d U . .
O6 O 0.13228(16) 0.5000 0.04004(18) 0.0330(10) Uani 1 2 d SU . .
O7 O 0.29602(11) 0.30489(12) 0.19485(13) 0.0285(7) Uani 1 1 d U . .
O8 O 0.01679(14) 0.5000 0.16187(19) 0.0314(10) Uani 1 2 d SU . .
O9 O 0.14999(10) 0.30544(12) 0.34750(13) 0.0262(6) Uani 1 1 d U . .
O10 O 0.11856(10) 0.36376(12) 0.23310(12) 0.0244(6) Uani 1 1 d U . .
O11 O 0.21369(10) 0.43826(12) 0.26009(12) 0.0202(6) Uani 1 1 d U . .
O12 O 0.29772(10) 0.43773(12) 0.18366(13) 0.0272(6) Uani 1 1 d U . .
O13 O 0.20315(11) 0.23605(12) 0.16801(13) 0.0289(7) Uani 1 1 d U . .
O14 O 0.30915(12) 0.16898(14) 0.19901(15) 0.0424(8) Uani 1 1 d U . .
O15 O 0.09125(11) 0.42063(12) 0.12068(13) 0.0285(7) Uani 1 1 d U . .
O17 O 0.25090(10) 0.25382(13) 0.38595(13) 0.0318(7) Uani 1 1 d DU . .
O19 O 0.23159(11) 0.17987(13) 0.28047(13) 0.0331(7) Uani 1 1 d U . .
O20 O 0.32372(10) 0.25238(13) 0.30719(13) 0.0303(7) Uani 1 1 d U . .
O23 O 0.09277(11) 0.27967(14) 0.12206(14) 0.0392(8) Uani 1 1 d U . .
O25 O 0.03952(10) 0.43618(12) 0.27121(13) 0.0287(7) Uani 1 1 d U . .
O28 O 0.19305(10) 0.36367(12) 0.15504(12) 0.0244(6) Uani 1 1 d U . .
O29 O 0.11881(13) 0.5000 0.23083(17) 0.0209(8) Uani 1 2 d SU . .
O31 O 0.19029(14) 0.5000 0.15485(17) 0.0217(8) Uani 1 2 d SU . .
O36 O 0.04821(16) 0.5000 0.3860(2) 0.0396(11) Uani 1 2 d SU . .
O38 O 0.22158(10) 0.31239(12) 0.26944(12) 0.0230(6) Uani 1 1 d U . .
O39 O -0.00042(11) 0.36985(14) 0.16209(15) 0.0400(8) Uani 1 1 d U . .
O41 O 0.13073(10) 0.23578(12) 0.24539(13) 0.0286(7) Uani 1 1 d U . .
O42 O 0.23043(11) 0.43598(12) 0.06938(13) 0.0288(7) Uani 1 1 d U . .
O43 O 0.15520(12) 0.16960(14) 0.36390(15) 0.0412(8) Uani 1 1 d U . .
O45 O 0.35507(11) 0.32098(14) 0.42258(14) 0.0380(8) Uani 1 1 d U . .
O46 O 0.33460(17) 0.5000 0.0816(2) 0.0418(12) Uani 1 2 d SU . .
O48 O 0.13212(12) 0.36966(14) 0.02185(14) 0.0398(8) Uani 1 1 d U . .
N1 N 0.93849(17) 0.2791(2) 0.3733(2) 0.0622(13) Uani 1 1 d U . .
N4 N 1.01180(18) 0.2494(3) 0.2324(2) 0.0711(15) Uani 1 1 d U . .
N8 N 0.23813(17) 0.15907(18) 0.48680(19) 0.0483(11) Uani 1 1 d U . .
N7 N 0.16883(16) 0.2715(2) 0.48598(19) 0.0478(11) Uani 1 1 d U . .
N2 N 1.03115(15) 0.3267(2) 0.3433(2) 0.0548(12) Uani 1 1 d U . .
N3 N 0.92521(17) 0.1934(2) 0.2692(3) 0.0673(14) Uani 1 1 d U . .
C1 C 1.0201(2) 0.3418(3) 0.4033(3) 0.081(2) Uani 1 1 d U . .
H1A H 1.0339 0.3827 0.4156 0.097 Uiso 1 1 calc R . .
H1B H 1.0391 0.3128 0.4338 0.097 Uiso 1 1 calc R . .
C2 C 0.9595(3) 0.3392(3) 0.4000(3) 0.088(2) Uani 1 1 d U . .
H2A H 0.9524 0.3436 0.4406 0.105 Uiso 1 1 calc R . .
H2B H 0.9409 0.3725 0.3745 0.105 Uiso 1 1 calc R . .
C5 C 0.1640(3) 0.3370(3) 0.5007(4) 0.085(2) Uani 1 1 d U . .
H5A H 0.1489 0.3589 0.4630 0.102 Uiso 1 1 calc R . .
H5B H 0.1378 0.3408 0.5267 0.102 Uiso 1 1 calc R . .
C7 C 0.2867(3) 0.1346(3) 0.4702(3) 0.086(2) Uani 1 1 d U . .
H7A H 0.2894 0.0911 0.4799 0.103 Uiso 1 1 calc R . .
H7B H 0.2824 0.1386 0.4262 0.103 Uiso 1 1 calc R . .
C3 C 0.9885(3) 0.1952(4) 0.2014(4) 0.121(3) Uani 1 1 d U . .
H3A H 1.0113 0.1603 0.2179 0.145 Uiso 1 1 calc R . .
H3B H 0.9887 0.1988 0.1583 0.145 Uiso 1 1 calc R . .
N5 N 0.2820(3) 0.3155(3) 0.0594(3) 0.0986(18) Uani 1 1 d U . .
N6 N 0.1834(3) 0.2418(3) 0.0357(3) 0.0978(18) Uani 1 1 d U . .
C4 C 0.9309(3) 0.1839(5) 0.2075(4) 0.133(4) Uani 1 1 d U . .
H4A H 0.9060 0.2113 0.1802 0.159 Uiso 1 1 calc R . .
H4B H 0.9205 0.1420 0.1953 0.159 Uiso 1 1 calc R . .
C8 C 0.3373(4) 0.3278(5) 0.0526(5) 0.152(4) Uani 1 1 d U . .
H8A H 0.3626 0.3078 0.0864 0.183 Uiso 1 1 calc R . .
H8B H 0.3436 0.3717 0.0578 0.183 Uiso 1 1 calc R . .
C9 C 0.1470(5) 0.1900(6) 0.0032(6) 0.195(6) Uani 1 1 d U . .
H9A H 0.1501 0.1547 0.0302 0.234 Uiso 1 1 calc R A 2
H9B H 0.1087 0.2033 -0.0064 0.234 Uiso 1 1 calc R A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Nb Nb -2.0727 0.6215 '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'
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'
N N 0.0061 0.0033 '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
O12 Nb1 O7 104.11(12) . .
O12 Nb1 O5 99.10(12) . .
O7 Nb1 O5 94.58(12) . .
O12 Nb1 O28 100.48(11) . .
O7 Nb1 O28 90.71(11) . .
O5 Nb1 O28 157.80(10) . .
O12 Nb1 O11 95.41(11) . .
O7 Nb1 O11 160.09(11) . .
O5 Nb1 O11 86.03(10) . .
O28 Nb1 O11 81.81(10) . .
O12 Nb1 O38 171.94(11) . .
O7 Nb1 O38 83.92(11) . .
O5 Nb1 O38 80.69(10) . .
O28 Nb1 O38 78.46(10) . .
O11 Nb1 O38 76.53(9) . .
O12 Nb1 Nb6 137.80(8) . .
O7 Nb1 Nb6 33.73(8) . .
O5 Nb1 Nb6 86.68(8) . .
O28 Nb1 Nb6 85.84(7) . .
O11 Nb1 Nb6 126.76(7) . .
O38 Nb1 Nb6 50.25(7) . .
O12 Nb1 Nb8 133.17(9) . .
O7 Nb1 Nb8 84.39(9) . .
O5 Nb1 Nb8 34.10(8) . .
O28 Nb1 Nb8 125.73(7) . .
O11 Nb1 Nb8 85.09(7) . .
O38 Nb1 Nb8 47.27(6) . .
Nb6 Nb1 Nb8 61.580(12) . .
O2 Nb2 O9 103.20(12) . .
O2 Nb2 O3 97.98(12) . .
O9 Nb2 O3 95.78(11) . .
O2 Nb2 O10 100.41(11) . .
O9 Nb2 O10 90.00(11) . .
O3 Nb2 O10 158.91(10) . .
O2 Nb2 O11 95.14(11) . .
O9 Nb2 O11 161.07(11) . .
O3 Nb2 O11 86.15(10) . .
O10 Nb2 O11 82.03(10) . .
O2 Nb2 O38 172.24(11) . .
O9 Nb2 O38 84.54(10) . .
O3 Nb2 O38 81.54(10) . .
O10 Nb2 O38 78.84(10) . .
O11 Nb2 O38 77.10(9) . .
O2 Nb2 Nb5 137.80(8) . .
O9 Nb2 Nb5 34.69(8) . .
O3 Nb2 Nb5 87.25(8) . .
O10 Nb2 Nb5 86.04(7) . .
O11 Nb2 Nb5 127.04(7) . .
O38 Nb2 Nb5 49.96(7) . .
O2 Nb2 Nb8 132.69(9) . .
O9 Nb2 Nb8 85.51(8) . .
O3 Nb2 Nb8 34.75(8) . .
O10 Nb2 Nb8 126.31(7) . .
O11 Nb2 Nb8 85.47(6) . .
O38 Nb2 Nb8 47.47(7) . .
Nb5 Nb2 Nb8 61.528(11) . .
O39 Nb3 O15 101.17(13) . .
O39 Nb3 O8 100.10(13) . .
O15 Nb3 O8 93.34(14) . .
O39 Nb3 O25 96.48(13) . .
O15 Nb3 O25 161.66(11) . .
O8 Nb3 O25 88.40(15) . .
O39 Nb3 O10 102.16(12) . .
O15 Nb3 O10 85.72(11) . .
O8 Nb3 O10 157.48(11) . .
O25 Nb3 O10 85.74(11) . .
O39 Nb3 O29 171.30(12) . .
O15 Nb3 O29 86.32(12) . .
O8 Nb3 O29 74.82(11) . .
O25 Nb3 O29 76.51(11) . .
O10 Nb3 O29 82.66(9) . .
O48 Nb4 O15 100.46(13) . .
O48 Nb4 O6 100.26(14) . .
O15 Nb4 O6 93.79(14) . .
O48 Nb4 O42 97.01(13) . .
O15 Nb4 O42 161.76(11) . .
O6 Nb4 O42 88.24(14) . .
O48 Nb4 O28 101.96(12) . .
O15 Nb4 O28 85.70(10) . .
O6 Nb4 O28 157.49(12) . .
O42 Nb4 O28 85.56(11) . .
O48 Nb4 O31 172.16(13) . .
O15 Nb4 O31 86.13(11) . .
O6 Nb4 O31 74.87(12) . .
O42 Nb4 O31 76.88(11) . .
O28 Nb4 O31 82.65(10) . .
O43 Nb5 O19 104.83(13) . .
O43 Nb5 O41 104.95(13) . .
O19 Nb5 O41 88.68(12) . .
O43 Nb5 O17 102.79(13) . .
O19 Nb5 O17 90.46(12) . .
O41 Nb5 O17 151.51(11) . .
O43 Nb5 O9 102.05(12) . .
O19 Nb5 O9 153.12(11) . .
O41 Nb5 O9 84.41(11) . .
O17 Nb5 O9 83.60(11) . .
O43 Nb5 O38 175.53(12) . .
O19 Nb5 O38 79.64(10) . .
O41 Nb5 O38 74.79(10) . .
O17 Nb5 O38 77.05(10) . .
O9 Nb5 O38 73.48(9) . .
O43 Nb5 Nb2 133.21(10) . .
O19 Nb5 Nb2 121.91(8) . .
O41 Nb5 Nb2 79.85(8) . .
O17 Nb5 Nb2 76.50(8) . .
O9 Nb5 Nb2 31.25(7) . .
O38 Nb5 Nb2 42.33(6) . .
O43 Nb5 Nb6 135.69(10) . .
O19 Nb5 Nb6 30.85(8) . .
O41 Nb5 Nb6 81.38(8) . .
O17 Nb5 Nb6 83.38(8) . .
O9 Nb5 Nb6 122.27(7) . .
O38 Nb5 Nb6 48.79(6) . .
Nb2 Nb5 Nb6 91.067(13) . .
O14 Nb6 O19 104.77(13) . .
O14 Nb6 O13 104.55(13) . .
O19 Nb6 O13 88.74(12) . .
O14 Nb6 O20 105.40(13) . .
O19 Nb6 O20 87.66(12) . .
O13 Nb6 O20 149.77(11) . .
O14 Nb6 O7 103.02(13) . .
O19 Nb6 O7 152.20(11) . .
O13 Nb6 O7 84.77(11) . .
O20 Nb6 O7 84.57(11) . .
O14 Nb6 O38 176.07(12) . .
O19 Nb6 O38 79.06(10) . .
O13 Nb6 O38 74.41(10) . .
O20 Nb6 O38 75.43(9) . .
O7 Nb6 O38 73.16(9) . .
O14 Nb6 Nb1 133.64(11) . .
O19 Nb6 Nb1 121.57(8) . .
O13 Nb6 Nb1 79.46(8) . .
O20 Nb6 Nb1 76.99(8) . .
O7 Nb6 Nb1 30.63(7) . .
O38 Nb6 Nb1 42.58(6) . .
O14 Nb6 Nb5 135.60(11) . .
O19 Nb6 Nb5 30.83(8) . .
O13 Nb6 Nb5 81.23(8) . .
O20 Nb6 Nb5 80.40(8) . .
O7 Nb6 Nb5 121.38(7) . .
O38 Nb6 Nb5 48.23(6) . .
Nb1 Nb6 Nb5 90.759(12) . .
O23 Nb7 O13 101.30(13) . .
O23 Nb7 O41 101.45(13) . .
O13 Nb7 O41 89.75(11) . .
O23 Nb7 O28 104.41(12) . .
O13 Nb7 O28 87.35(11) . .
O41 Nb7 O28 154.05(11) . .
O23 Nb7 O10 104.01(12) . .
O13 Nb7 O10 154.60(11) . .
O41 Nb7 O10 87.39(11) . .
O28 Nb7 O10 84.33(10) . .
O23 Nb7 O38 179.54(13) . .
O13 Nb7 O38 79.15(10) . .
O41 Nb7 O38 78.62(10) . .
O28 Nb7 O38 75.50(9) . .
O10 Nb7 O38 75.54(9) . .
O45 Nb8 O20 104.39(13) . .
O45 Nb8 O17 102.50(13) . .
O20 Nb8 O17 91.51(12) . .
O45 Nb8 O5 103.37(12) . .
O20 Nb8 O5 87.69(11) . .
O17 Nb8 O5 153.47(11) . .
O45 Nb8 O3 102.59(12) . .
O20 Nb8 O3 152.80(11) . .
O17 Nb8 O3 86.05(11) . .
O5 Nb8 O3 82.74(10) . .
O45 Nb8 O38 175.48(12) . .
O20 Nb8 O38 79.19(10) . .
O17 Nb8 O38 79.99(10) . .
O5 Nb8 O38 73.81(9) . .
O3 Nb8 O38 73.70(10) . .
O45 Nb8 Nb2 134.28(10) . .
O20 Nb8 Nb2 121.31(8) . .
O17 Nb8 Nb2 76.79(8) . .
O5 Nb8 Nb2 81.03(7) . .
O3 Nb8 Nb2 31.99(7) . .
O38 Nb8 Nb2 42.31(6) . .
O45 Nb8 Nb1 134.95(10) . .
O20 Nb8 Nb1 77.54(8) . .
O17 Nb8 Nb1 122.53(8) . .
O5 Nb8 Nb1 31.80(7) . .
O3 Nb8 Nb1 81.02(7) . .
O38 Nb8 Nb1 42.61(6) . .
Nb2 Nb8 Nb1 63.235(11) . .
O46 Nb9 O42 104.13(13) . .
O46 Nb9 O42 104.13(13) . 6_565
O42 Nb9 O42 93.49(17) . 6_565
O46 Nb9 O12 101.90(13) . 6_565
O42 Nb9 O12 153.17(11) . 6_565
O42 Nb9 O12 86.36(11) 6_565 6_565
O46 Nb9 O12 101.90(13) . .
O42 Nb9 O12 86.36(11) . .
O42 Nb9 O12 153.17(11) 6_565 .
O12 Nb9 O12 82.02(16) 6_565 .
O46 Nb9 O31 178.66(17) . .
O42 Nb9 O31 74.98(10) . .
O42 Nb9 O31 74.98(10) 6_565 .
O12 Nb9 O31 79.10(9) 6_565 .
O12 Nb9 O31 79.10(9) . .
O36 Nb10 O25 104.07(12) . .
O36 Nb10 O25 104.07(12) . 6_565
O25 Nb10 O25 92.95(17) . 6_565
O36 Nb10 O2 101.36(13) . 6_565
O25 Nb10 O2 153.78(11) . 6_565
O25 Nb10 O2 86.95(11) 6_565 6_565
O36 Nb10 O2 101.36(13) . .
O25 Nb10 O2 86.95(11) . .
O25 Nb10 O2 153.78(11) 6_565 .
O2 Nb10 O2 81.88(15) 6_565 .
O36 Nb10 O29 178.96(16) . .
O25 Nb10 O29 75.24(9) . .
O25 Nb10 O29 75.24(9) 6_565 .
O2 Nb10 O29 79.41(9) 6_565 .
O2 Nb10 O29 79.41(9) . .
O31 Si1 O29 113.9(2) . .
O31 Si1 O11 108.79(12) . 6_565
O29 Si1 O11 108.36(12) . 6_565
O31 Si1 O11 108.79(12) . .
O29 Si1 O11 108.36(12) . .
O11 Si1 O11 108.54(19) 6_565 .
N2 Cu1 N4 94.7(2) . .
N2 Cu1 N3 177.1(2) . .
N4 Cu1 N3 86.4(2) . .
N2 Cu1 N1 85.64(18) . .
N4 Cu1 N1 175.2(2) . .
N3 Cu1 N1 93.50(18) . .
Cu2A Cu2A N6 136(4) 7 7
Cu2A Cu2A N5 125(3) 7 .
N6 Cu2A N5 97.3(5) 7 .
Cu2A Cu2A N5 45(3) 7 7
N6 Cu2A N5 92.3(6) 7 7
N5 Cu2A N5 170.0(6) . 7
Cu2A Cu2A N6 36(3) 7 .
N6 Cu2A N6 171.7(7) 7 .
N5 Cu2A N6 90.6(6) . .
N5 Cu2A N6 79.7(4) 7 .
Cu2B Cu2B N6 124(5) 7 .
Cu2B Cu2B N5 119(5) 7 7
N6 Cu2B N5 117.1(18) . 7
Cu2B Cu2B C8 158(5) 7 7
N6 Cu2B C8 77.3(12) . 7
N5 Cu2B C8 40.0(7) 7 7
Cu2B Cu2B C9 165(5) 7 .
N6 Cu2B C9 41.1(8) . .
N5 Cu2B C9 76.1(12) 7 .
C8 Cu2B C9 36.9(6) 7 .
Cu2B Cu2B N5 36(3) 7 .
N6 Cu2B N5 88.0(16) . .
N5 Cu2B N5 155.0(19) 7 .
C8 Cu2B N5 164.2(18) 7 .
C9 Cu2B N5 129.0(17) . .
Cu2B Cu2B N6 33(3) 7 7
N6 Cu2B N6 157(2) . 7
N5 Cu2B N6 86.4(16) 7 7
C8 Cu2B N6 125.9(17) 7 7
C9 Cu2B N6 162.4(18) . 7
N5 Cu2B N6 68.6(8) . 7
Nb2 O2 Nb10 138.87(16) . .
N8 Cu3 N8 180.0 7_556 .
N8 Cu3 N7 84.46(17) 7_556 .
N8 Cu3 N7 95.54(17) . .
N8 Cu3 N7 95.54(17) 7_556 7_556
N8 Cu3 N7 84.46(17) . 7_556
N7 Cu3 N7 180.0 . 7_556
Nb2 O3 Nb8 113.26(13) . .
Nb1 O5 Nb8 114.10(12) . .
Nb4 O6 Nb4 119.3(2) 6_565 .
Nb1 O7 Nb6 115.64(13) . .
Nb3 O8 Nb3 119.39(18) 6_565 .
Nb2 O9 Nb5 114.06(12) . .
Nb2 O10 Nb7 108.62(11) . .
Nb2 O10 Nb3 129.02(13) . .
Nb7 O10 Nb3 120.28(13) . .
Si1 O11 Nb2 123.85(13) . .
Si1 O11 Nb1 123.42(14) . .
Nb2 O11 Nb1 103.93(11) . .
Nb1 O12 Nb9 139.35(15) . .
Nb7 O13 Nb6 118.98(14) . .
Nb3 O15 Nb4 155.47(15) . .
Nb8 O17 Nb5 116.24(13) . .
Nb5 O19 Nb6 118.32(14) . .
Nb8 O20 Nb6 119.28(13) . .
Nb10 O25 Nb3 119.69(13) . .
Nb1 O28 Nb7 109.31(12) . .
Nb1 O28 Nb4 128.76(13) . .
Nb7 O28 Nb4 119.96(12) . .
Si1 O29 Nb3 123.22(12) . 6_565
Si1 O29 Nb3 123.22(12) . .
Nb3 O29 Nb3 90.94(11) 6_565 .
Si1 O29 Nb10 131.0(2) . .
Nb3 O29 Nb10 88.35(9) 6_565 .
Nb3 O29 Nb10 88.35(9) . .
Si1 O31 Nb4 123.62(11) . .
Si1 O31 Nb4 123.62(11) . 6_565
Nb4 O31 Nb4 90.98(13) . 6_565
Si1 O31 Nb9 130.76(19) . .
Nb4 O31 Nb9 87.95(10) . .
Nb4 O31 Nb9 87.95(10) 6_565 .
Nb2 O38 Nb1 101.90(11) . .
Nb2 O38 Nb7 95.98(9) . .
Nb1 O38 Nb7 95.59(10) . .
Nb2 O38 Nb8 90.22(9) . .
Nb1 O38 Nb8 90.12(8) . .
Nb7 O38 Nb8 170.51(13) . .
Nb2 O38 Nb5 87.71(8) . .
Nb1 O38 Nb5 169.57(12) . .
Nb7 O38 Nb5 87.32(8) . .
Nb8 O38 Nb5 85.76(8) . .
Nb2 O38 Nb6 170.10(12) . .
Nb1 O38 Nb6 87.17(8) . .
Nb7 O38 Nb6 86.98(9) . .
Nb8 O38 Nb6 85.74(8) . .
Nb5 O38 Nb6 82.98(8) . .
Nb5 O41 Nb7 118.78(13) . .
Nb9 O42 Nb4 119.91(14) . .
C2 N1 Cu1 106.6(3) . .
C3 N4 Cu1 107.6(4) . .
C7 N8 Cu3 107.4(4) . .
C5 N7 Cu3 108.4(3) . .
C1 N2 Cu1 108.1(3) . .
C4 N3 Cu1 106.9(4) . .
N2 C1 C2 109.9(5) . .
N2 C1 H1A 109.7 . .
C2 C1 H1A 109.7 . .
N2 C1 H1B 109.7 . .
C2 C1 H1B 109.7 . .
H1A C1 H1B 108.2 . .
N1 C2 C1 108.2(6) . .
N1 C2 H2A 110.1 . .
C1 C2 H2A 110.1 . .
N1 C2 H2B 110.1 . .
C1 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
C7 C5 N7 115.4(5) 7_556 .
C7 C5 H5A 108.4 7_556 .
N7 C5 H5A 108.4 . .
C7 C5 H5B 108.4 7_556 .
N7 C5 H5B 108.4 . .
H5A C5 H5B 107.5 . .
C5 C7 N8 114.2(5) 7_556 .
C5 C7 H7A 108.7 7_556 .
N8 C7 H7A 108.7 . .
C5 C7 H7B 108.7 7_556 .
N8 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
N4 C3 C4 112.8(7) . .
N4 C3 H3A 109.0 . .
C4 C3 H3A 109.0 . .
N4 C3 H3B 109.0 . .
C4 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
C8 N5 Cu2B 93.2(12) . 7
C8 N5 Cu2A 102.7(6) . .
Cu2B N5 Cu2A 10.0(13) 7 .
C8 N5 Cu2A 112.6(6) . 7
Cu2B N5 Cu2A 19.5(10) 7 7
Cu2A N5 Cu2A 10.0(5) . 7
C8 N5 Cu2B 117.9(10) . .
Cu2B N5 Cu2B 25.0(19) 7 .
Cu2A N5 Cu2B 15.2(7) . .
Cu2A N5 Cu2B 5.7(11) 7 .
C9 N6 Cu2B 95.0(12) . .
C9 N6 Cu2A 105.0(6) . 7
Cu2B N6 Cu2A 10.1(13) . 7
C9 N6 Cu2A 112.8(6) . .
Cu2B N6 Cu2A 17.9(11) . .
Cu2A N6 Cu2A 8.3(7) 7 .
C9 N6 Cu2B 118.4(10) . 7
Cu2B N6 Cu2B 23.5(19) . 7
Cu2A N6 Cu2B 13.6(7) 7 7
Cu2A N6 Cu2B 5.8(10) . 7
N3 C4 C3 111.7(7) . .
N3 C4 H4A 109.3 . .
C3 C4 H4A 109.3 . .
N3 C4 H4B 109.3 . .
C3 C4 H4B 109.3 . .
H4A C4 H4B 107.9 . .
N5 C8 C9 119.4(9) . 7
N5 C8 Cu2B 46.8(10) . 7
C9 C8 Cu2B 74.3(11) 7 7
N5 C8 H8A 107.5 . .
C9 C8 H8A 107.5 7 .
Cu2B C8 H8A 112.8 7 .
N5 C8 H8B 107.5 . .
C9 C8 H8B 107.5 7 .
Cu2B C8 H8B 137.6 7 .
H8A C8 H8B 107.0 . .
C8 C9 N6 111.5(9) 7 .
C8 C9 Cu2B 68.8(11) 7 .
N6 C9 Cu2B 44.0(10) . .
C8 C9 H9A 109.3 7 .
N6 C9 H9A 109.3 . .
Cu2B C9 H9A 115.5 . .
C8 C9 H9B 109.3 7 .
N6 C9 H9B 109.3 . .
Cu2B C9 H9B 134.5 . .
H9A C9 H9B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 O12 1.811(3) .
Nb1 O7 1.868(3) .
Nb1 O5 1.909(3) .
Nb1 O28 2.085(3) .
Nb1 O11 2.201(2) .
Nb1 O38 2.239(2) .
Nb1 Nb6 3.3045(6) .
Nb1 Nb8 3.3065(6) .
Nb2 O2 1.817(3) .
Nb2 O9 1.870(3) .
Nb2 O3 1.901(3) .
Nb2 O10 2.094(3) .
Nb2 O11 2.193(2) .
Nb2 O38 2.219(3) .
Nb2 Nb5 3.2918(6) .
Nb2 Nb8 3.2959(5) .
Nb3 O39 1.773(3) .
Nb3 O15 1.932(3) .
Nb3 O8 1.9590(18) .
Nb3 O25 2.000(3) .
Nb3 O10 2.106(3) .
Nb3 O29 2.373(2) .
Nb4 O48 1.772(3) .
Nb4 O15 1.942(3) .
Nb4 O6 1.957(2) .
Nb4 O42 1.998(3) .
Nb4 O28 2.115(3) .
Nb4 O31 2.368(3) .
Nb5 O43 1.771(3) .
Nb5 O19 1.954(3) .
Nb5 O41 1.958(3) .
Nb5 O17 2.002(3) .
Nb5 O9 2.052(3) .
Nb5 O38 2.522(3) .
Nb5 Nb6 3.3563(6) .
Nb6 O14 1.757(3) .
Nb6 O19 1.955(3) .
Nb6 O13 1.970(3) .
Nb6 O20 1.988(3) .
Nb6 O7 2.035(3) .
Nb6 O38 2.544(3) .
Nb7 O23 1.745(3) .
Nb7 O13 1.953(3) .
Nb7 O41 1.962(3) .
Nb7 O28 2.094(3) .
Nb7 O10 2.099(3) .
Nb7 O38 2.362(3) .
Nb8 O45 1.776(3) .
Nb8 O20 1.934(3) .
Nb8 O17 1.966(3) .
Nb8 O5 2.031(3) .
Nb8 O3 2.045(3) .
Nb8 O38 2.429(3) .
Nb9 O46 1.755(4) .
Nb9 O42 1.912(3) .
Nb9 O42 1.912(3) 6_565
Nb9 O12 2.064(3) 6_565
Nb9 O12 2.064(3) .
Nb9 O31 2.505(3) .
Nb10 O36 1.744(4) .
Nb10 O25 1.915(3) .
Nb10 O25 1.915(3) 6_565
Nb10 O2 2.062(3) 6_565
Nb10 O2 2.062(3) .
Nb10 O29 2.484(4) .
Si1 O31 1.618(4) .
Si1 O29 1.627(3) .
Si1 O11 1.654(3) 6_565
Si1 O11 1.654(3) .
Cu1 N2 2.001(4) .
Cu1 N4 2.006(5) .
Cu1 N3 2.014(5) .
Cu1 N1 2.029(5) .
Cu2A Cu2A 0.450(16) 7
Cu2A N6 1.831(12) 7
Cu2A N5 1.853(13) .
Cu2A N5 2.141(13) 7
Cu2A N6 2.177(11) .
Cu2B Cu2B 1.18(6) 7
Cu2B N6 1.61(4) .
Cu2B N5 1.63(4) 7
Cu2B C8 2.24(3) 7
Cu2B C9 2.31(3) .
Cu2B N5 2.44(3) .
Cu2B N6 2.47(3) 7
Cu3 N8 2.012(4) 7_556
Cu3 N8 2.012(4) .
Cu3 N7 2.022(4) .
Cu3 N7 2.022(4) 7_556
O6 Nb4 1.957(2) 6_565
O8 Nb3 1.9590(18) 6_565
O29 Nb3 2.373(2) 6_565
O31 Nb4 2.368(3) 6_565
N1 C2 1.484(8) .
N4 C3 1.423(9) .
N8 C7 1.442(7) .
N7 C5 1.473(7) .
N2 C1 1.468(7) .
N3 C4 1.434(9) .
C1 C2 1.490(8) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C5 C7 1.394(8) 7_556
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C7 C5 1.394(8) 7_556
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C3 C4 1.485(9) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
N5 C8 1.439(11) .
N5 Cu2B 1.63(4) 7
N5 Cu2A 2.141(13) 7
N6 C9 1.523(11) .
N6 Cu2A 1.831(12) 7
N6 Cu2B 2.47(3) 7
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C8 C9 1.442(12) 7
C8 Cu2B 2.24(3) 7
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C8 1.442(12) 7
C9 H9A 0.9700 .
C9 H9B 0.9700 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 -0.093 -0.007 5225 2197 ' '
