#------------------------------------------------------------------------------
#$Date: 2019-05-28 05:36:33 +0300 (Tue, 28 May 2019) $
#$Revision: 215561 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/84/7058427.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_7058427
loop_
_publ_author_name
'Tian, Aixiang'
'Fu, Yubo'
'Cui, Hongtao'
'Ying, Jun'
'Yang, Mengle'
'Yang, Yan'
'Wang, Xiuli'
_publ_section_title
;
 A series of metal-organic loops templated by [SiMo12O40]4- and
 [β-Mo8O26]4- anions by using double chelate ligands: amperometric
 sensoring and selective photocatalytic properties
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/C9NJ02224D
_journal_year                    2019
_chemical_formula_moiety
'Mo12 O40 Si1, 0.33(C84 H72 Cu6 N24 O6), 2(H2 O)'
_chemical_formula_sum            'C28 H28 Cu2 Mo12 N8 O44 Si'
_chemical_formula_weight         2487.03
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-24 deposited with the CCDC.    2019-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   20.9697(8)
_cell_length_b                   20.9697(8)
_cell_length_c                   22.6321(10)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.030
_cell_measurement_theta_min      2.243
_cell_volume                     8618.7(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47962
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         1.800
_exptl_absorpt_coefficient_mu    3.383
_exptl_absorpt_correction_T_max  0.8915
_exptl_absorpt_correction_T_min  0.4264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7080
_refine_diff_density_max         3.322
_refine_diff_density_min         -2.754
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5109
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0330P)²+195.3615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4179
_reflns_number_total             5109
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj02224d2.cif
_cod_data_source_block           2_CCDC1
_cod_original_cell_volume        8618.7(8)
_cod_database_code               7058427
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O25) \\sim Ueq, Uanis(O26) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H4A(0.5) H4B(0.5) O23(0.5) O24(0.16667) O25(0.5)
 H25A(0.5) H25B(0.5) O26(0.5) H26A(0.5) H26B(0.5)
4.a Riding coordinates:
 O3(H3A,H3B), O4(H4A,H4B), O25(H25A,H25B), O26(H26A,H26B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.85931(5) -0.18697(4) -0.00850(4) 0.0344(2) Uani 1 1 d . . .
Si1 Si 0.666667 -0.666667 0.06836(18) 0.0226(8) Uani 1 3 d S T P
N1 N 0.7512(4) -0.3322(4) 0.2356(3) 0.0347(18) Uani 1 1 d . . .
O1 O 0.7629(4) -0.5029(5) -0.0102(3) 0.0479(19) Uani 1 1 d . . .
Cu1 Cu 0.63896(9) -0.36104(9) 0.250000 0.0418(4) Uani 1 2 d S T P
C1 C 0.8518(5) -0.3323(6) 0.2830(5) 0.038(2) Uani 1 1 d . . .
Si2 Si 1.000000 0.000000 0.000000 0.0251(12) Uani 1 6 d S T P
Mo2 Mo 0.76005(5) -0.47088(4) 0.06623(4) 0.0325(2) Uani 1 1 d . . .
N2 N 0.6666(4) -0.3741(5) 0.3298(4) 0.040(2) Uani 1 1 d . . .
O2 O 0.7414(5) -0.5967(5) 0.2007(4) 0.064(2) Uani 1 1 d . . .
Cu2 Cu 1.000000 -0.25895(9) 0.250000 0.0427(4) Uani 1 2 d S T P
O3 O 1.000000 -0.1553(6) 0.250000 0.073(4) Uani 1 2 d S T P
H3A H 0.979900 -0.146746 0.284180 0.110 Uiso 0.5 1 d R . .
H3B H 0.969270 -0.152076 0.221360 0.110 Uiso 0.5 1 d R . .
O4 O 0.5475(6) -0.4525(6) 0.250000 0.095(5) Uani 1 2 d S T P
H4A H 0.549816 -0.482000 0.274600 0.142 Uiso 0.5 1 d R . .
H4B H 0.541486 -0.473670 0.216730 0.142 Uiso 0.5 1 d R . .
Mo3 Mo 0.89554(5) -0.08976(5) 0.12644(4) 0.0403(2) Uani 1 1 d . . .
O5 O 0.7476(5) -0.4775(5) 0.1520(3) 0.058(2) Uani 1 1 d . . .
N3 N 0.8926(5) -0.3036(5) 0.2331(4) 0.043(2) Uani 1 1 d . . .
Mo4 Mo 0.76351(5) -0.57704(5) -0.06131(4) 0.0447(3) Uani 1 1 d . . .
O6 O 0.8314(5) -0.5058(5) 0.0850(3) 0.058(2) Uani 1 1 d . . .
N4 N 1.0371(5) -0.2746(5) 0.1726(4) 0.041(2) Uani 1 1 d . . .
Mo5 Mo 0.57289(6) -0.56811(6) 0.07337(4) 0.0476(3) Uani 1 1 d . . .
O7 O 0.5823(5) -0.5899(4) -0.0084(3) 0.057(2) Uani 1 1 d . . .
Mo6 Mo 0.67660(7) -0.56125(6) 0.19306(5) 0.0557(3) Uani 1 1 d . . .
O8 O 0.6708(4) -0.5906(4) -0.0963(4) 0.057(2) Uani 1 1 d . . .
O9 O 0.6697(4) -0.5919(4) 0.0903(3) 0.0456(18) Uani 1 1 d . . .
O10 O 0.6728(4) -0.4746(5) 0.0566(4) 0.056(2) Uani 1 1 d . . .
O11 O 0.8190(4) -0.5229(4) -0.1144(3) 0.053(2) Uani 1 1 d . . .
C2 C 0.7826(5) -0.3385(5) 0.2854(4) 0.034(2) Uani 1 1 d . . .
O12 O 0.6007(5) -0.5459(6) 0.1537(4) 0.069(3) Uani 1 1 d . . .
O13 O 0.8220(5) -0.3805(4) 0.0617(4) 0.071(3) Uani 1 1 d . . .
O14 O 0.6779(6) -0.5216(5) 0.2568(4) 0.073(3) Uani 1 1 d . . .
O15 O 0.5221(4) -0.5273(4) 0.0662(4) 0.059(2) Uani 1 1 d . . .
O16 O 0.8435(5) -0.1271(5) 0.1857(3) 0.057(2) Uani 1 1 d . . .
O17 O 0.9829(5) -0.0804(5) 0.1488(7) 0.109(5) Uani 1 1 d . . .
O18 O 0.8652(7) -0.1686(6) 0.0794(4) 0.085(4) Uani 1 1 d . . .
O19 O 0.8924(5) -0.1723(7) -0.0842(4) 0.087(4) Uani 1 1 d . . .
C3 C 1.1106(5) -0.2409(5) 0.1702(4) 0.035(2) Uani 1 1 d . . .
O20 O 0.7965(4) -0.2751(4) -0.0094(4) 0.062(2) Uani 1 1 d . . .
C4 C 0.7198(7) -0.3471(6) 0.4435(5) 0.046(3) Uani 1 1 d . . .
H4 H 0.738309 -0.336061 0.481741 0.055 Uiso 1 1 calc R . .
O21 O 0.666667 -0.666667 -0.0058(5) 0.042(3) Uani 1 3 d S T P
C5 C 1.0307(7) -0.3500(6) 0.0925(5) 0.054(3) Uani 1 1 d . . .
H5 H 1.002318 -0.386025 0.064932 0.065 Uiso 1 1 calc R . .
O22 O 0.8053(7) -0.1426(6) -0.0144(4) 0.088(4) Uani 1 1 d . . .
O23 O 0.9190(6) -0.0611(6) 0.0230(5) 0.026(3) Uani 0.5 1 d . . .
C6 C 0.7908(6) -0.3093(7) 0.1863(5) 0.048(3) Uani 1 1 d . . .
H6 H 0.769111 -0.306079 0.151407 0.058 Uiso 1 1 calc R . .
C7 C 0.7382(5) -0.3512(5) 0.3403(4) 0.034(2) Uani 1 1 d . . .
C8 C 0.6459(7) -0.3760(8) 0.4335(5) 0.063(4) Uani 1 1 d . . .
H8 H 0.612925 -0.388299 0.464700 0.076 Uiso 1 1 calc R . .
C9 C 0.7665(6) -0.3344(6) 0.3967(5) 0.042(2) Uani 1 1 d . . .
H9 H 0.816736 -0.314724 0.403063 0.050 Uiso 1 1 calc R . .
C10 C 0.6222(7) -0.3863(8) 0.3753(5) 0.058(3) Uani 1 1 d . . .
H10 H 0.572788 -0.402425 0.367914 0.069 Uiso 1 1 calc R . .
O24 O 1.000000 0.000000 0.0732(9) 0.027(4) Uani 0.5 3 d S T P
C11 C 0.8641(6) -0.2904(6) 0.1865(5) 0.049(3) Uani 1 1 d . . .
H11 H 0.893223 -0.268108 0.153480 0.059 Uiso 1 1 calc R . .
C12 C 1.1467(6) -0.2632(6) 0.1317(5) 0.044(3) Uani 1 1 d . . .
H12 H 1.197769 -0.241374 0.132689 0.053 Uiso 1 1 calc R . .
C13 C 1.1060(7) -0.3183(7) 0.0921(5) 0.054(3) Uani 1 1 d . . .
H13 H 1.129019 -0.333841 0.065289 0.065 Uiso 1 1 calc R . .
C14 C 0.9976(6) -0.3283(6) 0.1339(5) 0.048(3) Uani 1 1 d . . .
H14 H 0.946508 -0.351486 0.135145 0.058 Uiso 1 1 calc R . .
O25 O 0.5300(9) -0.5578(10) 0.3188(8) 0.079(6) Uani 0.5 1 d . U .
H25A H 0.551670 -0.571416 0.294484 0.118 Uiso 0.5 1 d R . .
H25B H 0.486800 -0.571286 0.306394 0.118 Uiso 0.5 1 d R . .
O26 O 0.8972(12) -0.4470(11) 0.2250(9) 0.081(6) Uani 0.5 1 d . U .
H26A H 0.853109 -0.455585 0.223036 0.122 Uiso 0.5 1 d R . .
H26B H 0.906169 -0.455135 0.259936 0.122 Uiso 0.5 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O18 Mo1 O23 91.3(5) . 9_545
O18 Mo1 O23 63.1(4) . .
O19 Mo1 O18 156.3(5) . .
O19 Mo1 O22 88.1(4) . 9_545
O19 Mo1 O23 65.2(4) . 9_545
O19 Mo1 O23 98.6(5) . .
O20 Mo1 O18 99.5(5) . .
O20 Mo1 O19 101.6(5) . .
O20 Mo1 O22 99.5(5) . 9_545
O20 Mo1 O22 102.9(5) . .
O20 Mo1 O23 157.5(4) . .
O20 Mo1 O23 155.9(4) . 9_545
O22 Mo1 O18 88.2(4) . .
O22 Mo1 O18 77.9(4) 9_545 .
O22 Mo1 O19 97.4(4) . .
O22 Mo1 O22 155.3(7) . 9_545
O22 Mo1 O23 99.0(5) . 9_545
O22 Mo1 O23 61.5(4) 9_545 9_545
O22 Mo1 O23 91.0(5) 9_545 .
O22 Mo1 O23 64.4(5) . .
O23 Mo1 O23 45.3(5) . 9_545
O9 Si1 O9 111.0(3) 3_755 2_535
O9 Si1 O9 111.0(3) 3_755 .
O9 Si1 O9 111.0(3) 2_535 .
O9 Si1 O21 107.9(3) 3_755 .
O9 Si1 O21 107.9(3) 2_535 .
O9 Si1 O21 107.9(3) . .
C2 N1 Cu1 111.5(6) . .
C6 N1 Cu1 129.1(7) . .
C6 N1 C2 119.4(9) . .
Mo2 O1 Mo4 148.6(4) . .
N1 Cu1 N1 92.6(4) 6_645 .
N2 Cu1 N1 94.2(3) 6_645 .
N2 Cu1 N1 94.2(3) . 6_645
N2 Cu1 N1 79.6(3) . .
N2 Cu1 N1 79.6(3) 6_645 6_645
N2 Cu1 N2 171.1(5) 6_645 .
O4 Cu1 N1 133.7(2) . 6_645
O4 Cu1 N1 133.7(2) . .
O4 Cu1 N2 94.5(3) . .
O4 Cu1 N2 94.5(3) . 6_645
N3 C1 C2 118.0(9) . .
N3 C1 C3 114.2(8) . 5_765
C2 C1 C3 127.8(9) . 5_765
O23 Si2 O23 110.2(4) 9_545 8_665
O23 Si2 O23 110.2(4) . 3_765
O23 Si2 O23 110.2(4) 3_765 2_645
O23 Si2 O23 110.2(4) 7_755 8_665
O23 Si2 O23 69.8(4) . 9_545
O23 Si2 O23 69.8(4) 3_765 7_755
O23 Si2 O23 69.8(4) 7_755 2_645
O23 Si2 O23 180.0(10) 2_645 8_665
O23 Si2 O23 180.0 . 7_755
O23 Si2 O23 69.8(4) 3_765 8_665
O23 Si2 O23 110.2(4) 9_545 7_755
O23 Si2 O23 69.8(4) 9_545 2_645
O23 Si2 O23 69.8(4) . 8_665
O23 Si2 O23 110.2(4) . 2_645
O23 Si2 O23 180.0(11) 9_545 3_765
O23 Si2 O24 71.3(4) . .
O23 Si2 O24 71.3(4) 2_645 .
O23 Si2 O24 108.7(4) 7_755 .
O23 Si2 O24 71.3(4) 7_755 7_755
O23 Si2 O24 108.7(4) 8_665 .
O23 Si2 O24 71.3(4) 9_545 7_755
O23 Si2 O24 108.7(4) 2_645 7_755
O23 Si2 O24 108.7(4) 9_545 .
O23 Si2 O24 108.7(4) . 7_755
O23 Si2 O24 71.3(4) 8_665 7_755
O23 Si2 O24 108.7(4) 3_765 7_755
O23 Si2 O24 71.3(4) 3_765 .
O24 Si2 O24 180.0 . 7_755
O1 Mo2 O5 157.2(4) . .
O1 Mo2 O6 84.4(3) . .
O1 Mo2 O9 88.8(3) . .
O5 Mo2 O6 82.0(3) . .
O5 Mo2 O9 71.7(3) . .
O6 Mo2 O9 84.4(3) . .
O10 Mo2 O1 95.0(3) . .
O10 Mo2 O5 91.1(3) . .
O10 Mo2 O6 158.7(4) . .
O10 Mo2 O9 74.3(3) . .
O13 Mo2 O1 101.7(4) . .
O13 Mo2 O5 98.1(4) . .
O13 Mo2 O6 97.3(4) . .
O13 Mo2 O9 169.4(4) . .
O13 Mo2 O10 103.6(5) . .
C7 N2 Cu1 117.8(7) . .
C10 N2 Cu1 121.1(8) . .
C10 N2 C7 118.8(9) . .
Mo6 O2 Mo6 149.8(5) . 3_755
N3 Cu2 O3 84.6(3) 5_765 .
N3 Cu2 O3 84.6(3) . .
N3 Cu2 N3 169.1(5) 5_765 .
N3 Cu2 N4 101.2(4) 5_765 5_765
N3 Cu2 N4 101.2(4) . .
N3 Cu2 N4 82.7(3) . 5_765
N3 Cu2 N4 82.7(3) 5_765 .
N4 Cu2 O3 110.9(3) 5_765 .
N4 Cu2 O3 110.9(3) . .
N4 Cu2 N4 138.2(5) . 5_765
Cu2 O3 H3A 114.5 . .
Cu2 O3 H3B 114.5 . .
H3A O3 H3B 99.5 . .
Cu1 O4 H4A 109.5 . .
Cu1 O4 H4A 109.497(5) . 6_645
Cu1 O4 H4B 109.5 . .
Cu1 O4 H4B 109.512(3) . 6_645
H4A O4 H4A 141.0 . 6_645
H4A O4 H4B 104.4 . .
H4A O4 H4B 104.3 6_645 6_645
H4A O4 H4B 61.9 . 6_645
H4B O4 H4A 61.9 . 6_645
H4B O4 H4B 141.0 . 6_645
O16 Mo3 O17 97.9(5) . 3_765
O16 Mo3 O17 102.5(6) . .
O16 Mo3 O18 101.4(5) . .
O16 Mo3 O19 97.2(5) . 8_665
O16 Mo3 O23 155.4(4) . .
O16 Mo3 O24 155.7(5) . .
O17 Mo3 O17 87.8(5) . 3_765
O17 Mo3 O19 157.2(5) . 8_665
O17 Mo3 O23 100.1(6) . .
O17 Mo3 O23 92.6(5) 3_765 .
O17 Mo3 O24 62.4(5) 3_765 .
O17 Mo3 O24 64.9(5) . .
O18 Mo3 O17 158.1(5) . 3_765
O18 Mo3 O17 98.0(5) . .
O18 Mo3 O19 89.2(4) . 8_665
O18 Mo3 O23 65.6(4) . .
O18 Mo3 O24 101.0(5) . .
O19 Mo3 O17 78.1(4) 8_665 3_765
O19 Mo3 O23 63.2(4) 8_665 .
O19 Mo3 O24 92.5(4) 8_665 .
O24 Mo3 O23 47.0(5) . .
Mo6 O5 Mo2 124.8(5) . .
C1 N3 Cu2 111.2(7) . .
C11 N3 C1 120.6(9) . .
C11 N3 Cu2 125.6(7) . .
O1 Mo4 O8 87.4(3) . .
O1 Mo4 O21 88.4(3) . .
O7 Mo4 O1 87.7(3) 3_755 .
O7 Mo4 O8 160.5(4) 3_755 .
O7 Mo4 O8 92.2(4) 3_755 3_755
O7 Mo4 O21 88.3(3) 3_755 .
O8 Mo4 O1 161.9(4) 3_755 .
O8 Mo4 O8 86.7(5) 3_755 .
O8 Mo4 O21 73.5(3) 3_755 .
O8 Mo4 O21 72.7(3) . .
O11 Mo4 O1 99.6(4) . .
O11 Mo4 O7 103.0(4) . 3_755
O11 Mo4 O8 96.4(4) . .
O11 Mo4 O8 98.1(4) . 3_755
O11 Mo4 O21 166.3(4) . .
Mo5 O6 Mo2 147.8(5) 3_755 .
C3 N4 Cu2 112.8(7) . .
C14 N4 Cu2 125.5(7) . .
C14 N4 C3 118.9(9) . .
O6 Mo5 O7 89.8(3) 2_535 .
O6 Mo5 O9 91.4(3) 2_535 .
O6 Mo5 O10 160.5(4) 2_535 .
O6 Mo5 O12 96.1(4) 2_535 .
O7 Mo5 O9 84.6(3) . .
O7 Mo5 O10 82.8(3) . .
O10 Mo5 O9 70.0(3) . .
O12 Mo5 O7 156.7(4) . .
O12 Mo5 O9 72.8(3) . .
O12 Mo5 O10 84.3(4) . .
O15 Mo5 O6 103.5(4) . 2_535
O15 Mo5 O7 101.1(4) . .
O15 Mo5 O9 164.0(3) . .
O15 Mo5 O10 95.7(4) . .
O15 Mo5 O12 99.4(4) . .
Mo4 O7 Mo5 146.2(4) 2_535 .
O2 Mo6 O2 87.9(5) . 2_535
O2 Mo6 O5 91.4(4) . .
O2 Mo6 O9 83.7(3) 2_535 .
O2 Mo6 O9 86.6(3) . .
O2 Mo6 O12 156.1(4) . .
O2 Mo6 O12 83.7(4) 2_535 .
O5 Mo6 O2 155.4(4) . 2_535
O5 Mo6 O9 71.7(3) . .
O5 Mo6 O12 87.2(4) . .
O12 Mo6 O9 70.3(3) . .
O14 Mo6 O2 106.8(5) . .
O14 Mo6 O2 104.9(4) . 2_535
O14 Mo6 O5 98.8(4) . .
O14 Mo6 O9 164.1(4) . .
O14 Mo6 O12 97.0(4) . .
Mo4 O8 Mo4 120.2(4) 2_535 .
Si1 O9 Mo2 126.6(4) . .
Si1 O9 Mo5 122.4(4) . .
Si1 O9 Mo6 121.8(4) . .
Mo2 O9 Mo5 92.7(3) . .
Mo2 O9 Mo6 91.6(3) . .
Mo5 O9 Mo6 92.5(3) . .
Mo2 O10 Mo5 122.9(5) . .
N1 C2 C1 119.8(9) . .
N1 C2 C7 115.0(8) . .
C1 C2 C7 125.2(9) . .
Mo5 O12 Mo6 124.3(5) . .
Mo3 O17 Mo3 136.0(7) . 2_645
Mo3 O18 Mo1 136.1(6) . .
Mo1 O19 Mo3 136.8(6) . 9_545
N4 C3 C1 113.6(8) . 5_765
N4 C3 C12 122.0(10) . .
C12 C3 C1 124.0(9) . 5_765
C8 C4 H4 120.1 . .
C8 C4 C9 119.8(11) . .
C9 C4 H4 120.1 . .
Si1 O21 Mo4 122.7(2) . 2_535
Si1 O21 Mo4 122.7(2) . .
Si1 O21 Mo4 122.7(2) . 3_755
Mo4 O21 Mo4 93.6(3) 3_755 2_535
Mo4 O21 Mo4 93.6(3) . 2_535
Mo4 O21 Mo4 93.6(3) 3_755 .
C13 C5 H5 120.2 . .
C13 C5 C14 119.6(11) . .
C14 C5 H5 120.2 . .
Mo1 O22 Mo1 138.3(7) . 8_665
Mo1 O23 Mo1 95.4(4) . 8_665
Mo1 O23 Mo3 94.9(4) . .
Si2 O23 Mo1 122.7(6) . .
Si2 O23 Mo1 121.6(6) . 8_665
Si2 O23 Mo3 120.8(6) . .
Mo3 O23 Mo1 94.5(4) . 8_665
N1 C6 H6 119.8 . .
N1 C6 C11 120.4(10) . .
C11 C6 H6 119.8 . .
N2 C7 C2 113.6(9) . .
N2 C7 C9 121.0(9) . .
C9 C7 C2 125.1(9) . .
C4 C8 H8 121.2 . .
C4 C8 C10 117.6(11) . .
C10 C8 H8 121.2 . .
C4 C9 C7 119.3(10) . .
C4 C9 H9 120.3 . .
C7 C9 H9 120.3 . .
N2 C10 C8 123.1(11) . .
N2 C10 H10 118.5 . .
C8 C10 H10 118.5 . .
Si2 O24 Mo3 120.4(4) . .
Si2 O24 Mo3 120.4(4) . 2_645
Si2 O24 Mo3 120.4(4) . 3_765
Mo3 O24 Mo3 96.6(5) . 3_765
Mo3 O24 Mo3 96.6(5) 3_765 2_645
Mo3 O24 Mo3 96.6(5) . 2_645
N3 C11 C6 120.2(10) . .
N3 C11 H11 119.9 . .
C6 C11 H11 119.9 . .
C3 C12 H12 120.6 . .
C13 C12 C3 118.8(10) . .
C13 C12 H12 120.6 . .
C5 C13 H13 120.5 . .
C12 C13 C5 119.0(11) . .
C12 C13 H13 120.5 . .
N4 C14 C5 121.6(11) . .
N4 C14 H14 119.2 . .
C5 C14 H14 119.2 . .
H25A O25 H25B 109.5 . .
H26A O26 H26B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O18 2.018(8) .
Mo1 O19 1.815(9) .
Mo1 O20 1.649(7) .
Mo1 O22 1.794(9) .
Mo1 O22 2.012(9) 9_545
Mo1 O23 2.414(12) 9_545
Mo1 O23 2.396(11) .
Si1 O9 1.614(7) 3_755
Si1 O9 1.614(7) .
Si1 O9 1.614(8) 2_535
Si1 O21 1.679(12) .
N1 Cu1 2.141(8) .
N1 C2 1.346(12) .
N1 C6 1.330(13) .
O1 Mo2 1.868(7) .
O1 Mo4 1.943(8) .
Cu1 N2 1.957(8) .
Cu1 N2 1.957(8) 6_645
Cu1 O4 1.919(14) .
C1 N3 1.360(12) .
C1 C2 1.393(13) .
C1 C3 1.491(14) 5_765
Si2 O23 1.619(11) 9_545
Si2 O23 1.619(11) .
Si2 O23 1.619(11) 7_755
Si2 O23 1.619(11) 3_765
Si2 O23 1.619(11) 8_665
Si2 O23 1.619(11) 2_645
Si2 O24 1.656(19) .
Si2 O24 1.656(19) 7_755
Mo2 O5 1.954(7) .
Mo2 O6 2.013(7) .
Mo2 O9 2.350(7) .
Mo2 O10 1.806(7) .
Mo2 O13 1.682(8) .
N2 C7 1.350(12) .
N2 C10 1.326(13) .
O2 Mo6 1.854(9) .
O2 Mo6 1.939(9) 3_755
Cu2 O3 2.173(12) .
Cu2 N3 1.996(9) 5_765
Cu2 N3 1.996(9) .
Cu2 N4 2.009(8) 5_765
Cu2 N4 2.009(8) .
O3 H3A 0.9403 .
O3 H3B 0.9401 .
O4 H4A 0.8512 .
O4 H4A 0.8512 6_645
O4 H4B 0.8505 .
O4 H4B 0.8506 6_645
Mo3 O16 1.657(7) .
Mo3 O17 1.814(9) .
Mo3 O17 2.022(9) 3_765
Mo3 O18 1.794(9) .
Mo3 O19 1.991(9) 8_665
Mo3 O23 2.407(12) .
Mo3 O24 2.381(10) .
O5 Mo6 1.884(9) .
N3 C11 1.310(14) .
Mo4 O7 1.847(7) 3_755
Mo4 O8 1.933(8) 3_755
Mo4 O8 1.982(8) .
Mo4 O11 1.662(7) .
Mo4 O21 2.328(6) .
O6 Mo5 1.788(8) 3_755
N4 C3 1.339(13) .
N4 C14 1.336(13) .
Mo5 O7 1.940(7) .
Mo5 O9 2.353(8) .
Mo5 O10 2.067(9) .
Mo5 O12 1.896(8) .
Mo5 O15 1.674(7) .
Mo6 O9 2.398(7) .
Mo6 O12 1.986(9) .
Mo6 O14 1.658(8) .
C2 C7 1.493(13) .
C3 C12 1.380(13) .
C4 H4 0.9300 .
C4 C8 1.371(17) .
C4 C9 1.375(15) .
C5 H5 0.9300 .
C5 C13 1.373(17) .
C5 C14 1.373(16) .
C6 H6 0.9300 .
C6 C11 1.381(16) .
C7 C9 1.378(14) .
C8 H8 0.9300 .
C8 C10 1.386(17) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12 0.9300 .
C12 C13 1.372(16) .
C13 H13 0.9300 .
C14 H14 0.9300 .
O25 H25A 0.8502 .
O25 H25B 0.8499 .
O26 H26A 0.8499 .
O26 H26B 0.8495 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C2 C7 N2 17.0(12) . .
N1 C2 C7 C9 -156.2(10) . .
N1 C6 C11 N3 8.8(18) . .
O1 Mo2 O10 Mo5 88.7(5) . .
Cu1 N1 C2 C1 170.8(8) . .
Cu1 N1 C2 C7 -9.8(10) . .
Cu1 N1 C6 C11 177.3(8) . .
Cu1 N2 C7 C2 -16.3(11) . .
Cu1 N2 C7 C9 157.2(8) . .
Cu1 N2 C10 C8 -161.8(11) . .
C1 N3 C11 C6 -3.7(17) . .
C1 C2 C7 N2 -163.6(10) . .
C1 C2 C7 C9 23.2(16) . .
C1 C3 C12 C13 177.2(10) 5_765 .
Mo2 O5 Mo6 O2 2.7(12) . 2_535
Mo2 O5 Mo6 O2 90.6(6) . .
Mo2 O5 Mo6 O9 4.7(4) . .
Mo2 O5 Mo6 O12 -65.5(5) . .
Mo2 O5 Mo6 O14 -162.2(6) . .
N2 C7 C9 C4 5.5(15) . .
Cu2 N3 C11 C6 -163.8(9) . .
Cu2 N4 C3 C1 -15.8(11) . 5_765
Cu2 N4 C3 C12 157.6(8) . .
Cu2 N4 C14 C5 -158.8(9) . .
O5 Mo2 O10 Mo5 -69.3(5) . .
N3 C1 C2 N1 14.8(15) . .
N3 C1 C2 C7 -164.6(9) . .
Mo4 O1 Mo2 O5 -11.7(15) . .
Mo4 O1 Mo2 O6 42.0(8) . .
Mo4 O1 Mo2 O9 -42.5(8) . .
Mo4 O1 Mo2 O10 -116.6(8) . .
Mo4 O1 Mo2 O13 138.3(8) . .
O6 Mo2 O10 Mo5 1.3(12) . .
O6 Mo5 O12 Mo6 86.1(6) 2_535 .
N4 C3 C12 C13 4.5(17) . .
O7 Mo5 O12 Mo6 -17.6(14) . .
Mo6 O2 Mo6 O2 24.7(13) 3_755 2_535
Mo6 O2 Mo6 O5 -130.6(10) 3_755 .
Mo6 O2 Mo6 O9 -59.1(10) 3_755 .
Mo6 O2 Mo6 O12 -44.5(17) 3_755 .
Mo6 O2 Mo6 O14 129.7(10) 3_755 .
O9 Si1 O9 Mo2 -175.1(3) 2_535 .
O9 Si1 O9 Mo2 61.0(8) 3_755 .
O9 Si1 O9 Mo5 -176.1(3) 3_755 .
O9 Si1 O9 Mo5 -52.2(8) 2_535 .
O9 Si1 O9 Mo6 -59.0(5) 3_755 .
O9 Si1 O9 Mo6 64.9(5) 2_535 .
O9 Si1 O21 Mo4 -58.2(3) 3_755 .
O9 Si1 O21 Mo4 -58.2(3) 2_535 3_755
O9 Si1 O21 Mo4 -178.2(3) 3_755 2_535
O9 Si1 O21 Mo4 -58.2(3) . 2_535
O9 Si1 O21 Mo4 61.8(3) 3_755 3_755
O9 Si1 O21 Mo4 -178.2(3) 2_535 .
O9 Si1 O21 Mo4 61.8(3) 2_535 2_535
O9 Si1 O21 Mo4 61.8(3) . .
O9 Si1 O21 Mo4 -178.2(3) . 3_755
O9 Mo2 O10 Mo5 1.3(4) . .
O9 Mo5 O12 Mo6 -3.5(5) . .
O10 Mo5 O12 Mo6 -74.3(6) . .
C2 N1 C6 C11 -1.7(16) . .
C2 C1 N3 Cu2 154.9(8) . .
C2 C1 N3 C11 -7.8(16) . .
C2 C7 C9 C4 178.2(9) . .
O13 Mo2 O10 Mo5 -168.0(5) . .
O15 Mo5 O12 Mo6 -169.2(6) . .
O16 Mo3 O17 Mo3 -154.6(9) . 2_645
O16 Mo3 O18 Mo1 152.3(8) . .
O17 Mo3 O17 Mo3 -57.0(12) 3_765 2_645
O17 Mo3 O18 Mo1 1.0(18) 3_765 .
O17 Mo3 O18 Mo1 -103.2(9) . .
O18 Mo1 O19 Mo3 -0.1(17) . 9_545
O18 Mo1 O22 Mo1 54.2(9) . 8_665
O18 Mo3 O17 Mo3 101.8(9) . 2_645
O19 Mo1 O22 Mo1 -102.7(9) . 8_665
O19 Mo3 O17 Mo3 -5.7(19) 8_665 2_645
O19 Mo3 O18 Mo1 55.1(9) 8_665 .
C3 C1 N3 Cu2 -23.4(11) 5_765 .
C3 C1 N3 C11 173.9(10) 5_765 .
C3 C1 C2 N1 -167.2(10) 5_765 .
C3 C1 C2 C7 13.5(17) 5_765 .
C3 N4 C14 C5 0.7(17) . .
C3 C12 C13 C5 -0.9(17) . .
O20 Mo1 O19 Mo3 -152.7(9) . 9_545
O20 Mo1 O22 Mo1 153.5(9) . 8_665
C4 C8 C10 N2 5(2) . .
O21 Si1 O9 Mo2 -57.0(5) . .
O21 Si1 O9 Mo5 65.9(4) . .
O21 Si1 O9 Mo6 -177.1(3) . .
O22 Mo1 O19 Mo3 -53.4(9) 9_545 9_545
O22 Mo1 O19 Mo3 102.4(9) . 9_545
O22 Mo1 O22 Mo1 -1.0(14) 9_545 8_665
O23 Mo1 O19 Mo3 5.9(8) 9_545 9_545
O23 Mo1 O19 Mo3 37.3(9) . 9_545
O23 Mo1 O22 Mo1 -36.8(9) 9_545 8_665
O23 Mo1 O22 Mo1 -6.7(7) . 8_665
O23 Si2 O23 Mo1 51.2(11) 3_765 8_665
O23 Si2 O23 Mo1 -128.8(11) 9_545 8_665
O23 Si2 O23 Mo1 173.1(3) 2_645 8_665
O23 Si2 O23 Mo1 -7.1(5) 9_545 .
O23 Si2 O23 Mo1 172.9(5) 3_765 .
O23 Si2 O23 Mo1 -65.2(11) 2_645 .
O23 Si2 O23 Mo1 114.8(11) 8_665 .
O23 Si2 O23 Mo1 -6.9(3) 8_665 8_665
O23 Si2 O23 Mo3 112.9(6) 9_545 .
O23 Si2 O23 Mo3 -67.1(6) 3_765 .
O23 Si2 O23 Mo3 54.8(7) 2_645 .
O23 Si2 O23 Mo3 -125.2(7) 8_665 .
O23 Si2 O24 Mo3 -113.8(4) . 3_765
O23 Si2 O24 Mo3 -113.8(4) 2_645 .
O23 Si2 O24 Mo3 66.2(4) 8_665 .
O23 Si2 O24 Mo3 6.2(4) 3_765 3_765
O23 Si2 O24 Mo3 -173.8(4) 9_545 3_765
O23 Si2 O24 Mo3 6.2(4) . .
O23 Si2 O24 Mo3 126.2(4) 2_645 3_765
O23 Si2 O24 Mo3 -173.8(4) 8_665 2_645
O23 Si2 O24 Mo3 126.2(4) . 2_645
O23 Si2 O24 Mo3 -53.8(4) 9_545 .
O23 Si2 O24 Mo3 -113.8(4) 3_765 2_645
O23 Si2 O24 Mo3 -53.8(4) 8_665 3_765
O23 Si2 O24 Mo3 6.2(4) 2_645 2_645
O23 Si2 O24 Mo3 126.2(4) 3_765 .
O23 Si2 O24 Mo3 66.2(4) 7_755 3_765
O23 Si2 O24 Mo3 -53.8(4) 7_755 2_645
O23 Si2 O24 Mo3 -173.8(4) 7_755 .
O23 Si2 O24 Mo3 66.2(4) 9_545 2_645
O23 Mo3 O17 Mo3 35.3(10) . 2_645
O23 Mo3 O18 Mo1 -5.7(7) . .
C6 N1 C2 C1 -10.0(14) . .
C6 N1 C2 C7 169.4(9) . .
C7 N2 C10 C8 0.5(19) . .
C8 C4 C9 C7 -0.1(17) . .
C9 C4 C8 C10 -4.7(19) . .
C10 N2 C7 C2 -179.2(10) . .
C10 N2 C7 C9 -5.6(15) . .
O24 Si2 O23 Mo1 53.9(7) 7_755 .
O24 Si2 O23 Mo1 -67.9(6) 7_755 8_665
O24 Si2 O23 Mo1 -126.1(7) . .
O24 Si2 O23 Mo1 112.1(6) . 8_665
O24 Si2 O23 Mo3 -6.2(4) . .
O24 Si2 O23 Mo3 173.8(4) 7_755 .
O24 Mo3 O17 Mo3 3.4(8) . 2_645
O24 Mo3 O18 Mo1 -37.4(9) . .
C13 C5 C14 N4 2.8(19) . .
C14 N4 C3 C1 -177.8(10) . 5_765
C14 N4 C3 C12 -4.4(16) . .
C14 C5 C13 C12 -2.6(18) . .
