#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:56:52 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/20/7232073.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_7232073
loop_
_publ_author_name
'Ying, Jun'
'Chen, Ya-Guang'
'Wang, Xiu-Yan'
_publ_section_title
;
 A series of 0D to 3D Anderson-type polyoxometalate-based compounds
 obtained under ambient and hydrothermal conditions
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1168
_journal_paper_doi               10.1039/C8CE01971A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C14 H40 Cr2 Cu3 Mo12 N12 O52, 6(H2 O)'
_chemical_formula_sum            'C14 H52 Cr2 Cu3 Mo12 N12 O58'
_chemical_formula_weight         2762.57
_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   mixed
_audit_creation_date             2018-12-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-18 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                96.9610(10)
_cell_angle_beta                 99.6830(10)
_cell_angle_gamma                98.5300(10)
_cell_formula_units_Z            1
_cell_length_a                   6.4711(3)
_cell_length_b                   15.2046(6)
_cell_length_c                   16.6977(7)
_cell_measurement_reflns_used    7344
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.366
_cell_measurement_theta_min      2.503
_cell_volume                     1583.48(12)
_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      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8907
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         1.989
_exptl_absorpt_coefficient_mu    3.727
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.5982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1323
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         5390
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0224P)²+1.3408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5030
_reflns_number_total             5390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01971a2.cif
_cod_data_source_block           y_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7232067--7232073.cif.'
_cod_database_code               7232073
_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, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups, All O(H,H,H,H,H,H,H,H) groups
2. Restrained distances
 O15-H15 = O21-H21 = O17-H17 = O23-H23 = O18-H18 = O19-H19
 0.85 with sigma of 0.02
 H23-H5WA
 2.2 with sigma of 0.02
3.a Free rotating group:
 O3W(H15,H17,H18,H19,H21,H23,H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
3.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.15167(4) 0.40119(2) 0.82984(2) 0.01154(7) Uani 1 1 d . . .
Mo2 Mo 0.52738(4) 0.71607(2) 1.06916(2) 0.01143(7) Uani 1 1 d . . .
Mo3 Mo 0.18038(4) 0.61711(2) 0.90129(2) 0.01159(7) Uani 1 1 d . . .
Mo4 Mo 0.34911(4) -0.07959(2) 0.62863(2) 0.01334(7) Uani 1 1 d . . .
Mo5 Mo 0.14466(4) -0.19527(2) 0.44484(2) 0.01417(7) Uani 1 1 d . . .
Mo6 Mo 0.19957(4) 0.11633(2) 0.68578(2) 0.01289(7) Uani 1 1 d . . .
Cu1 Cu -0.500000 -0.500000 0.500000 0.01694(13) Uani 1 2 d S T P
Cu2 Cu -0.14735(7) 0.18426(3) 0.82693(3) 0.01816(10) Uani 1 1 d . . .
Cr1 Cr 0.000000 0.000000 0.500000 0.00972(15) Uani 1 2 d S T P
Cr2 Cr 0.500000 0.500000 1.000000 0.00937(15) Uani 1 2 d S T P
O1 O 0.3078(4) -0.17723(15) 0.66846(15) 0.0228(5) Uani 1 1 d . . .
O1W O -0.3213(4) -0.46667(16) 0.41725(15) 0.0264(6) Uani 1 1 d . . .
H1WA H -0.395604 -0.446819 0.377089 0.040 Uiso 1 1 d GR . .
H1WB H -0.284974 -0.514288 0.393089 0.040 Uiso 1 1 d GR . .
O2 O 0.1084(4) -0.28794(15) 0.49344(15) 0.0242(6) Uani 1 1 d . . .
O2W O -0.2110(4) -0.54617(17) 0.57627(17) 0.0319(6) Uani 1 1 d . . .
H2WA H -0.099137 -0.503946 0.585999 0.048 Uiso 1 1 d GR . .
H2WB H -0.172082 -0.590237 0.547382 0.048 Uiso 1 1 d GR . .
O3 O 0.3291(4) 0.76825(15) 1.10204(14) 0.0186(5) Uani 1 1 d . . .
O4 O 0.1602(4) 0.63987(15) 0.80336(14) 0.0215(5) Uani 1 1 d . . .
O5 O 0.1448(4) 0.20347(14) 0.61561(14) 0.0163(5) Uani 1 1 d . . .
O6 O 0.4544(4) 0.16078(15) 0.73214(14) 0.0220(5) Uani 1 1 d . . .
O7 O 0.7389(4) 0.79918(15) 1.07656(14) 0.0205(5) Uani 1 1 d . . .
O8 O -0.0495(4) 0.30835(14) 0.81774(14) 0.0192(5) Uani 1 1 d . . .
O9 O 0.1444(4) 0.43169(15) 0.73576(14) 0.0206(5) Uani 1 1 d . . .
O10 O 0.2658(4) -0.22622(17) 0.36603(16) 0.0285(6) Uani 1 1 d . . .
O11 O 0.6110(3) 0.66150(14) 1.16478(13) 0.0137(5) Uani 1 1 d . . .
O12 O 0.6095(4) -0.03186(15) 0.66736(14) 0.0210(5) Uani 1 1 d . . .
O13 O -0.0168(4) 0.66318(15) 0.93841(15) 0.0199(5) Uani 1 1 d . . .
O14 O 0.4298(3) 0.70109(14) 0.95237(13) 0.0139(5) Uani 1 1 d . . .
O15 O 0.0282(3) -0.11105(13) 0.54517(13) 0.0121(4) Uani 1 1 d D . .
O16 O 0.2020(3) -0.00758(14) 0.69658(13) 0.0151(5) Uani 1 1 d . . .
O17 O -0.1052(3) 0.05839(13) 0.59293(13) 0.0132(5) Uani 1 1 d D . .
O18 O 0.7148(3) 0.61098(13) 1.03401(13) 0.0119(4) Uani 1 1 d D . .
O19 O 0.2977(3) 0.57786(13) 1.02809(13) 0.0118(4) Uani 1 1 d D . .
O20 O 0.0414(4) 0.14196(15) 0.75789(14) 0.0188(5) Uani 1 1 d . . .
O21 O 0.2857(3) 0.04745(13) 0.56949(13) 0.0126(5) Uani 1 1 d D . .
O22 O 0.3902(3) -0.12204(14) 0.51837(14) 0.0165(5) Uani 1 1 d . . .
O23 O 0.4046(3) 0.52097(13) 0.88663(12) 0.0113(4) Uani 1 1 d D . .
O24 O 0.0159(3) 0.49195(14) 0.88144(13) 0.0141(5) Uani 1 1 d . . .
N1 N -0.2227(5) 0.06520(19) 0.8566(2) 0.0265(7) Uani 1 1 d . . .
N2 N -0.4003(8) -0.0497(2) 0.9018(3) 0.0707(16) Uani 1 1 d . . .
N3 N -0.2193(6) -0.07132(19) 0.8793(2) 0.0313(8) Uani 1 1 d . . .
N4 N -0.4031(4) -0.37637(17) 0.56190(17) 0.0177(6) Uani 1 1 d . . .
N5 N -0.2642(4) -0.26393(17) 0.65772(17) 0.0176(6) Uani 1 1 d . . .
N6 N -0.2693(5) -0.23031(18) 0.58624(17) 0.0202(6) Uani 1 1 d . . .
C1 C -0.3946(9) 0.0330(3) 0.8871(4) 0.0603(16) Uani 1 1 d . . .
H1 H -0.499325 0.066583 0.896636 0.072 Uiso 1 1 calc R . .
C2 C -0.1189(6) -0.0030(2) 0.8509(2) 0.0236(8) Uani 1 1 d . . .
H2 H 0.005676 -0.003025 0.830044 0.028 Uiso 1 1 calc R . .
C3 C -0.1691(7) -0.1621(2) 0.8839(2) 0.0334(10) Uani 1 1 d . . .
H3A H -0.218809 -0.184623 0.930480 0.040 Uiso 1 1 calc R . .
H3B H -0.016077 -0.159112 0.892491 0.040 Uiso 1 1 calc R . .
C4 C -0.2730(7) -0.2269(2) 0.8055(2) 0.0274(8) Uani 1 1 d . . .
H4A H -0.262670 -0.288140 0.814416 0.033 Uiso 1 1 calc R . .
H4B H -0.422536 -0.222730 0.791768 0.033 Uiso 1 1 calc R . .
C5 C -0.1652(6) -0.2048(2) 0.7357(2) 0.0244(8) Uani 1 1 d . . .
H5A H -0.171245 -0.142824 0.728603 0.029 Uiso 1 1 calc R . .
H5B H -0.016547 -0.210551 0.749378 0.029 Uiso 1 1 calc R . .
C6 C -0.3537(5) -0.2997(2) 0.5301(2) 0.0198(7) Uani 1 1 d . . .
H6 H -0.377578 -0.296850 0.474025 0.024 Uiso 1 1 calc R . .
C7 C -0.3444(6) -0.3505(2) 0.6423(2) 0.0206(8) Uani 1 1 d . . .
H7 H -0.357775 -0.387832 0.681960 0.025 Uiso 1 1 calc R . .
O3W O -0.1275(4) -0.60677(17) 0.36924(16) 0.0322(6) Uani 1 1 d . . .
H15 H -0.065067 -0.139876 0.566324 0.048 Uiso 1 1 d DG . .
H17 H -0.196477 0.027014 0.614215 0.048 Uiso 1 1 d DG . .
H18 H 0.790526 0.623675 1.000252 0.048 Uiso 1 1 d DG . .
H19 H 0.198980 0.557014 1.050775 0.048 Uiso 1 1 d DG . .
H21 H 0.368749 0.075315 0.544002 0.048 Uiso 1 1 d DG . .
H23 H 0.492803 0.532054 0.855723 0.048 Uiso 1 1 d DG . .
H3WA H -0.158085 -0.650626 0.394784 0.048 Uiso 1 1 d G . .
H3WB H -0.169268 -0.628616 0.318774 0.048 Uiso 1 1 d G . .
O4W O -0.5216(5) -0.36181(17) 0.31546(18) 0.0325(6) Uani 1 1 d . . .
H4WA H -0.613295 -0.332764 0.331702 0.049 Uiso 1 1 d G . .
H4WB H -0.445597 -0.324608 0.293672 0.049 Uiso 1 1 d G . .
O5W O 0.6523(4) 0.52280(16) 0.78072(15) 0.0221(5) Uani 1 1 d . . .
H5WA H 0.776744 0.519568 0.805036 0.033 Uiso 1 1 d DG . .
H5WB H 0.599040 0.473811 0.748941 0.033 Uiso 1 1 d G . .
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'
Cr Cr 0.3209 0.6236 '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'
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
O8 Mo1 O11 98.09(10) . 2_667
O8 Mo1 O18 93.76(9) . 2_667
O8 Mo1 O23 162.19(9) . .
O8 Mo1 O24 99.51(10) . .
O9 Mo1 O8 105.82(11) . .
O9 Mo1 O11 99.74(10) . 2_667
O9 Mo1 O18 159.18(10) . 2_667
O9 Mo1 O23 91.34(10) . .
O9 Mo1 O24 100.83(10) . .
O11 Mo1 O18 69.93(8) 2_667 2_667
O11 Mo1 O23 83.36(8) 2_667 .
O11 Mo1 O24 148.02(9) 2_667 .
O23 Mo1 O18 69.95(7) . 2_667
O24 Mo1 O18 82.44(8) . 2_667
O24 Mo1 O23 71.97(8) . .
O3 Mo2 O11 98.64(10) . .
O3 Mo2 O14 99.84(10) . .
O3 Mo2 O18 161.78(9) . .
O3 Mo2 O19 92.34(9) . .
O7 Mo2 O3 105.82(11) . .
O7 Mo2 O11 101.57(10) . .
O7 Mo2 O14 98.20(10) . .
O7 Mo2 O18 91.67(10) . .
O7 Mo2 O19 160.58(10) . .
O11 Mo2 O18 72.31(8) . .
O11 Mo2 O19 81.96(8) . .
O14 Mo2 O11 148.01(9) . .
O14 Mo2 O18 82.27(8) . .
O14 Mo2 O19 71.43(8) . .
O18 Mo2 O19 71.03(7) . .
O4 Mo3 O13 104.93(11) . .
O4 Mo3 O14 99.64(10) . .
O4 Mo3 O19 164.17(10) . .
O4 Mo3 O23 94.30(10) . .
O4 Mo3 O24 100.57(10) . .
O13 Mo3 O14 102.69(10) . .
O13 Mo3 O19 90.38(9) . .
O13 Mo3 O23 157.70(9) . .
O13 Mo3 O24 93.67(10) . .
O14 Mo3 O19 72.52(8) . .
O14 Mo3 O23 84.74(8) . .
O14 Mo3 O24 149.67(9) . .
O23 Mo3 O19 71.61(7) . .
O24 Mo3 O19 82.12(8) . .
O24 Mo3 O23 71.41(8) . .
O1 Mo4 O12 105.89(11) . .
O1 Mo4 O15 92.70(10) . .
O1 Mo4 O16 98.86(10) . .
O1 Mo4 O21 161.30(10) . .
O1 Mo4 O22 102.10(11) . .
O12 Mo4 O15 160.04(10) . .
O12 Mo4 O16 101.27(10) . .
O12 Mo4 O21 91.54(9) . .
O12 Mo4 O22 96.40(10) . .
O15 Mo4 O21 71.09(7) . .
O16 Mo4 O15 82.56(8) . .
O16 Mo4 O21 70.49(8) . .
O16 Mo4 O22 147.62(9) . .
O22 Mo4 O15 72.12(8) . .
O22 Mo4 O21 82.20(8) . .
O2 Mo5 O5 99.36(10) . 2_556
O2 Mo5 O15 90.76(10) . .
O2 Mo5 O17 159.44(10) . 2_556
O2 Mo5 O22 101.14(10) . .
O5 Mo5 O15 83.76(8) 2_556 .
O5 Mo5 O17 71.26(8) 2_556 2_556
O10 Mo5 O2 105.53(12) . .
O10 Mo5 O5 99.68(11) . 2_556
O10 Mo5 O15 162.43(10) . .
O10 Mo5 O17 94.25(10) . 2_556
O10 Mo5 O22 98.32(11) . .
O15 Mo5 O17 70.38(7) . 2_556
O22 Mo5 O5 147.89(9) . 2_556
O22 Mo5 O15 71.56(8) . .
O22 Mo5 O17 81.09(8) . 2_556
O5 Mo6 O16 148.05(9) . .
O5 Mo6 O17 72.13(8) . .
O5 Mo6 O21 80.98(8) . .
O6 Mo6 O5 99.64(10) . .
O6 Mo6 O16 99.51(10) . .
O6 Mo6 O17 164.81(10) . .
O6 Mo6 O20 106.01(11) . .
O6 Mo6 O21 95.45(10) . .
O16 Mo6 O17 83.05(8) . .
O16 Mo6 O21 71.94(8) . .
O17 Mo6 O21 70.98(7) . .
O20 Mo6 O5 99.97(10) . .
O20 Mo6 O16 99.01(10) . .
O20 Mo6 O17 88.23(9) . .
O20 Mo6 O21 157.95(9) . .
O1W Cu1 O1W 180.00(8) 2_446 .
O1W Cu1 O2W 90.22(10) 2_446 .
O1W Cu1 O2W 90.22(10) . 2_446
O1W Cu1 O2W 89.78(10) . .
O1W Cu1 O2W 89.78(10) 2_446 2_446
O2W Cu1 O2W 180.00(12) . 2_446
N4 Cu1 O1W 88.90(11) 2_446 2_446
N4 Cu1 O1W 91.09(11) 2_446 .
N4 Cu1 O1W 88.91(11) . .
N4 Cu1 O1W 91.09(11) . 2_446
N4 Cu1 O2W 90.64(10) 2_446 .
N4 Cu1 O2W 90.64(10) . 2_446
N4 Cu1 O2W 89.36(10) 2_446 2_446
N4 Cu1 O2W 89.36(10) . .
N4 Cu1 N4 180.00(8) 2_446 .
O8 Cu2 O3 85.72(9) . 2_567
O8 Cu2 O20 92.11(10) . .
O8 Cu2 N1 169.86(12) . .
O20 Cu2 O3 177.55(10) . 2_567
O20 Cu2 N1 92.00(11) . .
N1 Cu2 O3 89.96(11) . 2_567
O15 Cr1 O15 180.0 . 2_556
O15 Cr1 O17 84.42(9) . 2_556
O15 Cr1 O17 84.42(9) 2_556 .
O15 Cr1 O17 95.58(9) . .
O15 Cr1 O17 95.58(9) 2_556 2_556
O15 Cr1 O21 95.01(8) . 2_556
O15 Cr1 O21 95.01(8) 2_556 .
O15 Cr1 O21 84.99(8) 2_556 2_556
O15 Cr1 O21 84.99(8) . .
O17 Cr1 O17 180.0 2_556 .
O17 Cr1 O21 84.11(9) . .
O17 Cr1 O21 95.89(9) 2_556 .
O17 Cr1 O21 95.89(9) . 2_556
O17 Cr1 O21 84.11(9) 2_556 2_556
O21 Cr1 O21 180.0 2_556 .
O18 Cr2 O18 180.0 2_667 .
O19 Cr2 O18 84.61(9) 2_667 2_667
O19 Cr2 O18 84.61(9) . .
O19 Cr2 O18 95.39(9) 2_667 .
O19 Cr2 O18 95.39(9) . 2_667
O19 Cr2 O19 180.0 2_667 .
O19 Cr2 O23 84.76(9) 2_667 2_667
O19 Cr2 O23 95.24(9) 2_667 .
O19 Cr2 O23 84.76(9) . .
O19 Cr2 O23 95.24(9) . 2_667
O23 Cr2 O18 83.52(9) 2_667 .
O23 Cr2 O18 83.51(9) . 2_667
O23 Cr2 O18 96.48(9) . .
O23 Cr2 O18 96.49(9) 2_667 2_667
O23 Cr2 O23 180.00(11) . 2_667
Cu1 O1W H1WA 110.8 . .
Cu1 O1W H1WB 110.3 . .
H1WA O1W H1WB 103.3 . .
Cu1 O2W H2WA 110.7 . .
Cu1 O2W H2WB 110.2 . .
H2WA O2W H2WB 103.4 . .
Mo2 O3 Cu2 161.15(14) . 2_567
Mo6 O5 Mo5 118.23(11) . 2_556
Mo1 O8 Cu2 151.46(14) . .
Mo1 O11 Mo2 119.27(11) 2_667 .
Mo3 O14 Mo2 120.47(11) . .
Mo4 O15 Mo5 93.58(8) . .
Mo4 O15 H15 112.4 . .
Mo5 O15 H15 114.6 . .
Cr1 O15 Mo4 104.06(9) . .
Cr1 O15 Mo5 102.85(9) . .
Cr1 O15 H15 124.6 . .
Mo6 O16 Mo4 120.39(11) . .
Mo5 O17 H17 123.4 2_556 .
Mo6 O17 Mo5 92.99(7) . 2_556
Mo6 O17 H17 112.0 . .
Cr1 O17 Mo5 102.32(9) . 2_556
Cr1 O17 Mo6 102.96(9) . .
Cr1 O17 H17 118.7 . .
Mo1 O18 H18 123.9 2_667 .
Mo2 O18 Mo1 93.27(8) . 2_667
Mo2 O18 H18 114.5 . .
Cr2 O18 Mo1 101.71(9) . 2_667
Cr2 O18 Mo2 104.01(9) . .
Cr2 O18 H18 115.7 . .
Mo2 O19 H19 126.9 . .
Mo3 O19 Mo2 91.22(7) . .
Mo3 O19 H19 113.6 . .
Cr2 O19 Mo2 100.34(9) . .
Cr2 O19 Mo3 100.42(9) . .
Cr2 O19 H19 118.5 . .
Mo6 O20 Cu2 170.91(14) . .
Mo4 O21 H21 124.2 . .
Mo6 O21 Mo4 92.91(8) . .
Mo6 O21 H21 121.2 . .
Cr1 O21 Mo4 99.86(8) . .
Cr1 O21 Mo6 101.92(9) . .
Cr1 O21 H21 112.4 . .
Mo5 O22 Mo4 116.15(11) . .
Mo1 O23 H23 111.7 . .
Mo3 O23 Mo1 95.70(8) . .
Mo3 O23 H23 117.2 . .
Cr2 O23 Mo1 104.83(9) . .
Cr2 O23 Mo3 103.04(9) . .
Cr2 O23 H23 120.9 . .
Mo1 O24 Mo3 115.21(11) . .
C1 N1 Cu2 128.0(3) . .
C2 N1 Cu2 128.1(3) . .
C2 N1 C1 103.9(3) . .
C1 N2 N3 102.9(4) . .
N2 N3 C3 120.2(3) . .
C2 N3 N2 109.9(3) . .
C2 N3 C3 129.8(3) . .
C6 N4 Cu1 126.9(2) . .
C7 N4 Cu1 129.0(2) . .
C7 N4 C6 103.5(3) . .
N6 N5 C5 119.3(3) . .
C7 N5 N6 109.5(3) . .
C7 N5 C5 131.1(3) . .
C6 N6 N5 103.9(3) . .
N1 C1 H1 123.1 . .
N2 C1 N1 113.8(4) . .
N2 C1 H1 123.1 . .
N1 C2 N3 109.5(3) . .
N1 C2 H2 125.3 . .
N3 C2 H2 125.3 . .
N3 C3 H3A 109.3 . .
N3 C3 H3B 109.3 . .
N3 C3 C4 111.5(3) . .
H3A C3 H3B 108.0 . .
C4 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C3 C4 H4A 109.6 . .
C3 C4 H4B 109.6 . .
H4A C4 H4B 108.1 . .
C5 C4 C3 110.3(3) . .
C5 C4 H4A 109.6 . .
C5 C4 H4B 109.6 . .
N5 C5 C4 112.5(3) . .
N5 C5 H5A 109.1 . .
N5 C5 H5B 109.1 . .
C4 C5 H5A 109.1 . .
C4 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
N4 C6 H6 123.5 . .
N6 C6 N4 113.1(3) . .
N6 C6 H6 123.5 . .
N4 C7 H7 125.0 . .
N5 C7 N4 110.0(3) . .
N5 C7 H7 125.0 . .
H3WA O3W H3WB 104.4 . .
H4WA O4W H4WB 104.5 . .
H5WA O5W H5WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O8 1.739(2) .
Mo1 O9 1.686(2) .
Mo1 O11 1.919(2) 2_667
Mo1 O18 2.332(2) 2_667
Mo1 O23 2.252(2) .
Mo1 O24 1.935(2) .
Mo2 O3 1.735(2) .
Mo2 O7 1.697(2) .
Mo2 O11 1.922(2) .
Mo2 O14 1.921(2) .
Mo2 O18 2.226(2) .
Mo2 O19 2.340(2) .
Mo3 O4 1.700(2) .
Mo3 O13 1.712(2) .
Mo3 O14 1.904(2) .
Mo3 O19 2.305(2) .
Mo3 O23 2.228(2) .
Mo3 O24 1.998(2) .
Mo4 O1 1.703(2) .
Mo4 O12 1.715(2) .
Mo4 O15 2.248(2) .
Mo4 O16 1.940(2) .
Mo4 O21 2.332(2) .
Mo4 O22 1.950(2) .
Mo5 O2 1.715(2) .
Mo5 O5 1.951(2) 2_556
Mo5 O10 1.695(2) .
Mo5 O15 2.281(2) .
Mo5 O17 2.284(2) 2_556
Mo5 O22 1.939(2) .
Mo6 O5 1.905(2) .
Mo6 O6 1.700(2) .
Mo6 O16 1.916(2) .
Mo6 O17 2.279(2) .
Mo6 O20 1.752(2) .
Mo6 O21 2.285(2) .
Cu1 O1W 2.009(2) .
Cu1 O1W 2.009(2) 2_446
Cu1 O2W 2.327(2) 2_446
Cu1 O2W 2.327(2) .
Cu1 N4 1.989(3) 2_446
Cu1 N4 1.989(3) .
Cu2 O3 1.956(2) 2_567
Cu2 O8 1.932(2) .
Cu2 O20 1.939(2) .
Cu2 N1 1.949(3) .
Cr1 O15 1.951(2) .
Cr1 O15 1.951(2) 2_556
Cr1 O17 1.965(2) .
Cr1 O17 1.965(2) 2_556
Cr1 O21 1.991(2) 2_556
Cr1 O21 1.991(2) .
Cr2 O18 1.977(2) 2_667
Cr2 O18 1.977(2) .
Cr2 O19 1.967(2) 2_667
Cr2 O19 1.967(2) .
Cr2 O23 1.969(2) .
Cr2 O23 1.969(2) 2_667
O1W H1WA 0.8691 .
O1W H1WB 0.8684 .
O2W H2WA 0.8716 .
O2W H2WB 0.8705 .
O15 H15 0.8439 .
O17 H17 0.8549 .
O18 H18 0.8283 .
O19 H19 0.8379 .
O21 H21 0.8383 .
O23 H23 0.8439 .
N1 C1 1.351(5) .
N1 C2 1.319(4) .
N2 N3 1.361(5) .
N2 C1 1.307(6) .
N3 C2 1.323(5) .
N3 C3 1.472(4) .
N4 C6 1.356(4) .
N4 C7 1.326(4) .
N5 N6 1.351(4) .
N5 C5 1.476(4) .
N5 C7 1.318(4) .
N6 C6 1.307(4) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.527(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.502(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6 0.9300 .
C7 H7 0.9300 .
O3W H3WA 0.8508 .
O3W H3WB 0.8500 .
O4W H4WA 0.8504 .
O4W H4WB 0.8497 .
O5W H5WA 0.8498 .
O5W H5WB 0.8496 .
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
Cu1 N4 C6 N6 -171.8(2) . .
Cu1 N4 C7 N5 171.6(2) . .
Cu2 N1 C1 N2 -179.3(4) . .
Cu2 N1 C2 N3 178.4(3) . .
O7 Mo2 O3 Cu2 -93.4(4) . 2_567
O9 Mo1 O8 Cu2 122.7(3) . .
O11 Mo1 O8 Cu2 20.1(3) 2_667 .
O11 Mo2 O3 Cu2 11.3(4) . 2_567
O14 Mo2 O3 Cu2 165.0(4) . 2_567
O18 Mo1 O8 Cu2 -50.1(3) 2_667 .
O18 Mo2 O3 Cu2 69.8(6) . 2_567
O19 Mo2 O3 Cu2 93.5(4) . 2_567
O23 Mo1 O8 Cu2 -73.3(5) . .
O24 Mo1 O8 Cu2 -133.0(3) . .
N2 N3 C2 N1 2.5(5) . .
N2 N3 C3 C4 86.7(5) . .
N3 N2 C1 N1 0.1(7) . .
N3 C3 C4 C5 71.1(4) . .
N5 N6 C6 N4 -0.1(4) . .
N6 N5 C5 C4 146.4(3) . .
N6 N5 C7 N4 0.2(4) . .
C1 N1 C2 N3 -2.2(5) . .
C1 N2 N3 C2 -1.6(6) . .
C1 N2 N3 C3 -177.8(4) . .
C2 N1 C1 N2 1.3(7) . .
C2 N3 C3 C4 -88.8(5) . .
C3 N3 C2 N1 178.3(4) . .
C3 C4 C5 N5 -178.2(3) . .
C5 N5 N6 C6 176.3(3) . .
C5 N5 C7 N4 -175.7(3) . .
C6 N4 C7 N5 -0.2(4) . .
C7 N4 C6 N6 0.2(4) . .
C7 N5 N6 C6 -0.1(4) . .
C7 N5 C5 C4 -38.0(5) . .
