#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:48:18 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232265 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/73/4347318.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_4347318
loop_
_publ_author_name
'Wang, Yang'
'Li, Bao'
'Qian, Hujun'
'Wu, Lixin'
_publ_section_title
;
 Controlled Triol-Derivative Bonding and Decoration Transformation on
 Cu-Centered Anderson-Evans Polyoxometalates.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4271
_journal_page_last               4277
_journal_paper_doi               10.1021/acs.inorgchem.6b00008
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C10 H20 Cu Mo6 O24, 2(C16 H36 N), 2(C2 H4 O2)'
_chemical_formula_sum            'C46 H100 Cu Mo6 N2 O28'
_chemical_formula_weight         1768.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.01(3)
_cell_angle_beta                 91.46(3)
_cell_angle_gamma                114.24(3)
_cell_formula_units_Z            1
_cell_length_a                   11.547(2)
_cell_length_b                   13.564(3)
_cell_length_c                   13.645(3)
_cell_measurement_reflns_used    14099
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      3.00
_cell_volume                     1714.0(10)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16580
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  0.8692
_exptl_absorpt_correction_T_min  0.8236
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             895
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.695
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7668
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0958P)²+1.5395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                5969
_reflns_number_total             7668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00008_si_002.cif
_cod_data_source_block           1b
_cod_original_cell_volume        1714.0(6)
_cod_database_code               4347318
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3283(5) 1.1083(4) 0.5098(4) 0.0416(10) Uani 1 1 d .
H1A H 0.2685 1.1188 0.4687 0.050 Uiso 1 1 calc R
H1B H 0.4024 1.1885 0.5558 0.050 Uiso 1 1 calc R
C2 C 0.3528(5) 1.0536(4) 0.6636(4) 0.0405(10) Uani 1 1 d .
H2A H 0.4271 1.1347 0.7058 0.049 Uiso 1 1 calc R
H2B H 0.3078 1.0320 0.7161 0.049 Uiso 1 1 calc R
C3 C 0.1376(5) 0.9341(5) 0.5189(5) 0.0499(12) Uani 1 1 d .
H3A H 0.0941 0.9094 0.5705 0.060 Uiso 1 1 calc R
H3B H 0.0776 0.9429 0.4762 0.060 Uiso 1 1 calc R
C4 C 0.2591(5) 1.0588(5) 0.5854(4) 0.0442(10) Uani 1 1 d .
C5 C 0.2136(6) 1.1501(6) 0.6615(6) 0.0649(15) Uani 1 1 d .
H5A H 0.2884 1.2256 0.7126 0.097 Uiso 1 1 calc R
H5B H 0.1591 1.1159 0.7025 0.097 Uiso 1 1 calc R
H5C H 0.1647 1.1657 0.6170 0.097 Uiso 1 1 calc R
C6 C 0.8577(7) 0.3769(6) 0.2630(5) 0.0664(16) Uani 1 1 d .
H6A H 0.7806 0.3163 0.2695 0.080 Uiso 1 1 calc R
H6B H 0.9321 0.3935 0.3133 0.080 Uiso 1 1 calc R
C7 C 0.8461(6) 0.4874(7) 0.3034(5) 0.0684(17) Uani 1 1 d .
H7A H 0.7722 0.4729 0.2540 0.082 Uiso 1 1 calc R
H7B H 0.9241 0.5504 0.3006 0.082 Uiso 1 1 calc R
C8 C 0.8282(9) 0.5340(8) 0.4183(7) 0.092(2) Uani 1 1 d .
H8A H 0.7517 0.4688 0.4201 0.111 Uiso 1 1 calc R
H8B H 0.9030 0.5483 0.4665 0.111 Uiso 1 1 calc R
C9 C 0.8130(10) 0.6435(8) 0.4666(8) 0.107(3) Uani 1 1 d .
H9A H 0.8763 0.7043 0.4509 0.161 Uiso 1 1 calc R
H9B H 0.8261 0.6747 0.5458 0.161 Uiso 1 1 calc R
H9C H 0.7265 0.6247 0.4355 0.161 Uiso 1 1 calc R
C10 C 0.7614(7) 0.2972(7) 0.0616(5) 0.0735(18) Uani 1 1 d .
H10A H 0.7744 0.3785 0.0781 0.088 Uiso 1 1 calc R
H10B H 0.7707 0.2588 -0.0139 0.088 Uiso 1 1 calc R
C11 C 0.6268(7) 0.2272(7) 0.0616(6) 0.082(2) Uani 1 1 d .
H11A H 0.6200 0.2537 0.1383 0.099 Uiso 1 1 calc R
H11B H 0.6061 0.1413 0.0287 0.099 Uiso 1 1 calc R
C12 C 0.5280(7) 0.2374(9) 0.0021(7) 0.092(3) Uani 1 1 d .
H12A H 0.5501 0.3237 0.0360 0.110 Uiso 1 1 calc R
H12B H 0.5380 0.2132 -0.0737 0.110 Uiso 1 1 calc R
C13 C 0.3953(10) 0.1723(13) -0.0042(9) 0.156(6) Uani 1 1 d .
H13A H 0.3698 0.0861 -0.0380 0.233 Uiso 1 1 calc R
H13B H 0.3444 0.1867 -0.0483 0.233 Uiso 1 1 calc R
H13C H 0.3805 0.1995 0.0694 0.233 Uiso 1 1 calc R
C14 C 0.8607(7) 0.1930(6) 0.1180(7) 0.0755(19) Uani 1 1 d .
H14A H 0.7834 0.1539 0.1408 0.091 Uiso 1 1 calc R
H14B H 0.8434 0.1434 0.0380 0.091 Uiso 1 1 calc R
C15 C 0.9662(8) 0.1861(8) 0.1687(8) 0.089(2) Uani 1 1 d .
H15A H 0.9890 0.2412 0.2481 0.106 Uiso 1 1 calc R
H15B H 1.0415 0.2182 0.1405 0.106 Uiso 1 1 calc R
C16 C 0.9467(9) 0.0670(8) 0.1541(8) 0.095(3) Uani 1 1 d .
H16A H 0.8787 0.0400 0.1909 0.114 Uiso 1 1 calc R
H16B H 0.9127 0.0093 0.0751 0.114 Uiso 1 1 calc R
C17 C 1.0554(12) 0.0561(13) 0.1927(11) 0.147(5) Uani 1 1 d .
H17A H 1.1276 0.0898 0.1634 0.220 Uiso 1 1 calc R
H17B H 1.0306 -0.0290 0.1678 0.220 Uiso 1 1 calc R
H17C H 1.0808 0.1002 0.2726 0.220 Uiso 1 1 calc R
C18 C 1.0033(6) 0.3998(6) 0.1352(5) 0.0663(16) Uani 1 1 d .
H18A H 0.9999 0.4738 0.1454 0.080 Uiso 1 1 calc R
H18B H 1.0690 0.4232 0.1975 0.080 Uiso 1 1 calc R
C19 C 1.0463(8) 0.3515(7) 0.0313(6) 0.080(2) Uani 1 1 d .
H19A H 1.0473 0.2766 0.0211 0.096 Uiso 1 1 calc R
H19B H 0.9799 0.3286 -0.0302 0.096 Uiso 1 1 calc R
C20 C 1.1701(10) 0.4279(10) 0.0213(11) 0.122(4) Uani 1 1 d .
H20A H 1.1659 0.5004 0.0281 0.146 Uiso 1 1 calc R
H20B H 1.2344 0.4551 0.0864 0.146 Uiso 1 1 calc R
C21 C 1.2231(13) 0.3879(11) -0.0719(9) 0.135(5) Uani 1 1 d .
H21A H 1.1592 0.3081 -0.1285 0.203 Uiso 1 1 calc R
H21B H 1.2996 0.3838 -0.0494 0.203 Uiso 1 1 calc R
H21C H 1.2462 0.4450 -0.1010 0.203 Uiso 1 1 calc R
C22 C 0.4303(14) 0.4216(10) 0.2829(11) 0.153(5) Uani 1 1 d .
H22A H 0.4813 0.4257 0.2289 0.230 Uiso 1 1 calc R
H22B H 0.3446 0.3530 0.2462 0.230 Uiso 1 1 calc R
H22C H 0.4724 0.4115 0.3371 0.230 Uiso 1 1 calc R
C23 C 0.4193(8) 0.5365(7) 0.3393(8) 0.086(2) Uani 1 1 d .
Cu1 Cu 0.5000 1.0000 0.5000 0.02765(16) Uani 1 2 d S
Mo1 Mo 0.47030(4) 1.07259(4) 0.29976(3) 0.03984(14) Uani 1 1 d .
Mo2 Mo 0.22158(4) 0.83681(4) 0.29765(3) 0.04102(14) Uani 1 1 d .
Mo3 Mo 0.25104(4) 0.76200(4) 0.50726(3) 0.03860(13) Uani 1 1 d .
N1 N 0.8744(4) 0.3143(4) 0.1395(3) 0.0439(9) Uani 1 1 d .
O1 O 0.5638(4) 1.0719(4) 0.2055(3) 0.0595(10) Uani 1 1 d .
O2 O 0.5947(3) 1.2292(3) 0.4305(3) 0.0411(7) Uani 1 1 d .
O3 O 0.3692(4) 1.1250(4) 0.2752(4) 0.0648(11) Uani 1 1 d .
O4 O 0.3734(3) 1.0300(3) 0.4325(2) 0.0316(6) Uani 1 1 d .
O5 O 0.3548(4) 0.8963(3) 0.2311(3) 0.0460(8) Uani 1 1 d .
O6 O 0.6005(3) 1.0329(3) 0.3944(2) 0.0318(6) Uani 1 1 d .
O7 O 0.1224(4) 0.8977(4) 0.2887(4) 0.0625(11) Uani 1 1 d .
O8 O 0.1658(3) 0.8385(3) 0.4438(3) 0.0411(7) Uani 1 1 d .
O9 O 0.1358(4) 0.6860(4) 0.2025(3) 0.0672(12) Uani 1 1 d .
O10 O 0.3472(3) 0.7997(3) 0.3835(2) 0.0369(7) Uani 1 1 d D
H10 H 0.3659 0.7440 0.3398 0.055 Uiso 1 1 d RD
O11 O 0.1642(4) 0.6097(3) 0.4155(3) 0.0594(10) Uani 1 1 d .
O12 O 0.1706(4) 0.7842(4) 0.6114(3) 0.0576(10) Uani 1 1 d .
O13 O 0.4383(7) 0.5741(6) 0.4519(6) 0.1054(19) Uani 1 1 d .
H13 H 0.4343 0.6388 0.4840 0.158 Uiso 1 1 calc R
O14 O 0.4128(6) 0.5987(5) 0.3003(5) 0.0959(17) Uani 1 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 0.0033 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'
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
O4 C1 C4 113.4(4) . .
O4 C1 H1A 108.9 . .
C4 C1 H1A 108.9 . .
O4 C1 H1B 108.9 . .
C4 C1 H1B 108.9 . .
H1A C1 H1B 107.7 . .
O6 C2 C4 113.3(4) 2_676 .
O6 C2 H2A 108.9 2_676 .
C4 C2 H2A 108.9 . .
O6 C2 H2B 108.9 2_676 .
C4 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
O8 C3 C4 113.8(4) . .
O8 C3 H3A 108.8 . .
C4 C3 H3A 108.8 . .
O8 C3 H3B 108.8 . .
C4 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
C3 C4 C1 112.0(4) . .
C3 C4 C5 107.6(4) . .
C1 C4 C5 107.6(4) . .
C3 C4 C2 111.3(4) . .
C1 C4 C2 112.0(4) . .
C5 C4 C2 106.1(4) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 N1 119.9(5) . .
C7 C6 H6A 107.4 . .
N1 C6 H6A 107.4 . .
C7 C6 H6B 107.4 . .
N1 C6 H6B 107.4 . .
H6A C6 H6B 106.9 . .
C6 C7 C8 114.3(7) . .
C6 C7 H7A 108.7 . .
C8 C7 H7A 108.7 . .
C6 C7 H7B 108.7 . .
C8 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C9 C8 C7 119.0(8) . .
C9 C8 H8A 107.6 . .
C7 C8 H8A 107.6 . .
C9 C8 H8B 107.6 . .
C7 C8 H8B 107.6 . .
H8A C8 H8B 107.0 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 N1 120.3(6) . .
C11 C10 H10A 107.3 . .
N1 C10 H10A 107.3 . .
C11 C10 H10B 107.3 . .
N1 C10 H10B 107.3 . .
H10A C10 H10B 106.9 . .
C10 C11 C12 115.8(7) . .
C10 C11 H11A 108.3 . .
C12 C11 H11A 108.3 . .
C10 C11 H11B 108.3 . .
C12 C11 H11B 108.3 . .
H11A C11 H11B 107.4 . .
C13 C12 C11 120.4(10) . .
C13 C12 H12A 107.2 . .
C11 C12 H12A 107.2 . .
C13 C12 H12B 107.2 . .
C11 C12 H12B 107.2 . .
H12A C12 H12B 106.9 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 N1 119.7(7) . .
C15 C14 H14A 107.4 . .
N1 C14 H14A 107.4 . .
C15 C14 H14B 107.4 . .
N1 C14 H14B 107.4 . .
H14A C14 H14B 106.9 . .
C14 C15 C16 118.8(8) . .
C14 C15 H15A 107.6 . .
C16 C15 H15A 107.6 . .
C14 C15 H15B 107.6 . .
C16 C15 H15B 107.6 . .
H15A C15 H15B 107.1 . .
C17 C16 C15 119.4(10) . .
C17 C16 H16A 107.5 . .
C15 C16 H16A 107.5 . .
C17 C16 H16B 107.5 . .
C15 C16 H16B 107.5 . .
H16A C16 H16B 107.0 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 N1 115.8(6) . .
C19 C18 H18A 108.3 . .
N1 C18 H18A 108.3 . .
C19 C18 H18B 108.3 . .
N1 C18 H18B 108.3 . .
H18A C18 H18B 107.4 . .
C20 C19 C18 119.2(8) . .
C20 C19 H19A 107.5 . .
C18 C19 H19A 107.5 . .
C20 C19 H19B 107.5 . .
C18 C19 H19B 107.5 . .
H19A C19 H19B 107.0 . .
C21 C20 C19 123.4(11) . .
C21 C20 H20A 106.5 . .
C19 C20 H20A 106.5 . .
C21 C20 H20B 106.5 . .
C19 C20 H20B 106.5 . .
H20A C20 H20B 106.5 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C23 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O14 C23 O13 122.7(7) . .
O14 C23 C22 127.8(10) . .
O13 C23 C22 108.8(9) . .
O6 Cu1 O6 180.000(1) 2_676 .
O6 Cu1 O4 94.22(13) 2_676 .
O6 Cu1 O4 85.78(13) . .
O6 Cu1 O4 85.78(13) 2_676 2_676
O6 Cu1 O4 94.22(13) . 2_676
O4 Cu1 O4 180.000(1) . 2_676
O6 Cu1 O10 80.75(12) 2_676 .
O6 Cu1 O10 99.25(12) . .
O4 Cu1 O10 80.90(12) . .
O4 Cu1 O10 99.10(12) 2_676 .
O6 Cu1 O10 99.25(12) 2_676 2_676
O6 Cu1 O10 80.75(12) . 2_676
O4 Cu1 O10 99.10(12) . 2_676
O4 Cu1 O10 80.90(12) 2_676 2_676
O10 Cu1 O10 180.000(1) . 2_676
O3 Mo1 O1 106.2(2) . .
O3 Mo1 O5 101.97(19) . .
O1 Mo1 O5 98.30(18) . .
O3 Mo1 O2 95.79(18) . .
O1 Mo1 O2 99.22(17) . .
O5 Mo1 O2 150.40(13) . .
O3 Mo1 O4 93.59(18) . .
O1 Mo1 O4 159.50(16) . .
O5 Mo1 O4 71.89(12) . .
O2 Mo1 O4 83.63(12) . .
O3 Mo1 O6 160.36(17) . .
O1 Mo1 O6 90.86(17) . .
O5 Mo1 O6 84.61(13) . .
O2 Mo1 O6 71.47(12) . .
O4 Mo1 O6 70.66(10) . .
O7 Mo2 O9 104.4(2) . .
O7 Mo2 O5 104.41(18) . .
O9 Mo2 O5 102.5(2) . .
O7 Mo2 O8 88.34(18) . .
O9 Mo2 O8 102.34(18) . .
O5 Mo2 O8 148.08(13) . .
O7 Mo2 O10 155.22(18) . .
O9 Mo2 O10 91.54(17) . .
O5 Mo2 O10 90.09(14) . .
O8 Mo2 O10 69.56(12) . .
O7 Mo2 O4 88.23(16) . .
O9 Mo2 O4 167.32(18) . .
O5 Mo2 O4 73.15(13) . .
O8 Mo2 O4 78.24(12) . .
O10 Mo2 O4 76.70(11) . .
O11 Mo3 O12 104.5(2) . .
O11 Mo3 O2 101.73(19) . 2_676
O12 Mo3 O2 104.56(18) . 2_676
O11 Mo3 O8 102.07(17) . .
O12 Mo3 O8 89.74(17) . .
O2 Mo3 O8 148.04(13) 2_676 .
O11 Mo3 O10 91.82(17) . .
O12 Mo3 O10 156.48(17) . .
O2 Mo3 O10 88.19(13) 2_676 .
O8 Mo3 O10 70.05(13) . .
O11 Mo3 O6 167.35(17) . 2_676
O12 Mo3 O6 88.12(16) . 2_676
O2 Mo3 O6 73.37(13) 2_676 2_676
O8 Mo3 O6 78.81(12) . 2_676
O10 Mo3 O6 76.53(11) . 2_676
C14 N1 C18 115.0(5) . .
C14 N1 C10 110.0(5) . .
C18 N1 C10 111.4(4) . .
C14 N1 C6 106.0(4) . .
C18 N1 C6 107.1(4) . .
C10 N1 C6 106.7(5) . .
Mo3 O2 Mo1 117.72(18) 2_676 .
C1 O4 Cu1 115.3(3) . .
C1 O4 Mo2 118.8(3) . .
Cu1 O4 Mo2 103.97(13) . .
C1 O4 Mo1 121.9(2) . .
Cu1 O4 Mo1 101.72(12) . .
Mo2 O4 Mo1 91.18(11) . .
Mo2 O5 Mo1 118.99(18) . .
C2 O6 Cu1 114.9(2) 2_676 .
C2 O6 Mo3 118.7(3) 2_676 2_676
Cu1 O6 Mo3 104.44(13) . 2_676
C2 O6 Mo1 121.6(2) 2_676 .
Cu1 O6 Mo1 101.84(12) . .
Mo3 O6 Mo1 91.67(11) 2_676 .
C3 O8 Mo3 119.6(3) . .
C3 O8 Mo2 120.9(3) . .
Mo3 O8 Mo2 111.59(16) . .
Mo3 O10 Mo2 105.76(14) . .
Mo3 O10 Cu1 97.84(12) . .
Mo2 O10 Cu1 97.84(13) . .
Mo3 O10 H10 114.6 . .
Mo2 O10 H10 113.8 . .
Cu1 O10 H10 124.1 . .
C23 O13 H13 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O4 1.431(6) .
C1 C4 1.530(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 O6 1.432(6) 2_676
C2 C4 1.543(7) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 O8 1.441(6) .
C3 C4 1.530(7) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.536(7) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.428(10) .
C6 N1 1.593(7) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.478(10) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.437(12) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.452(10) .
C10 N1 1.535(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.469(10) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.398(13) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.440(10) .
C14 N1 1.483(7) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.459(10) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.436(12) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.485(9) .
C18 N1 1.486(7) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.431(11) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.420(12) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.480(12) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O14 1.196(10) .
C23 O13 1.377(11) .
Cu1 O6 1.957(3) 2_676
Cu1 O6 1.957(3) .
Cu1 O4 1.972(3) .
Cu1 O4 1.972(3) 2_676
Cu1 O10 2.300(3) .
Cu1 O10 2.300(3) 2_676
Mo1 O3 1.686(4) .
Mo1 O1 1.700(4) .
Mo1 O5 1.948(4) .
Mo1 O2 1.979(4) .
Mo1 O4 2.307(3) .
Mo1 O6 2.317(3) .
Mo2 O7 1.692(4) .
Mo2 O9 1.696(4) .
Mo2 O5 1.875(4) .
Mo2 O8 2.105(3) .
Mo2 O10 2.177(3) .
Mo2 O4 2.305(3) .
Mo3 O11 1.700(4) .
Mo3 O12 1.705(4) .
Mo3 O2 1.889(3) 2_676
Mo3 O8 2.086(3) .
Mo3 O10 2.170(3) .
Mo3 O6 2.300(3) 2_676
O2 Mo3 1.889(3) 2_676
O6 C2 1.432(6) 2_676
O6 Mo3 2.300(3) 2_676
O10 H10 0.8556 .
O13 H13 0.8200 .
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
O8 C3 C4 C1 62.3(6) . .
O8 C3 C4 C5 -179.6(4) . .
O8 C3 C4 C2 -63.9(5) . .
O4 C1 C4 C3 -60.7(5) . .
O4 C1 C4 C5 -178.7(4) . .
O4 C1 C4 C2 65.1(5) . .
O6 C2 C4 C3 60.3(5) 2_676 .
O6 C2 C4 C1 -65.9(5) 2_676 .
O6 C2 C4 C5 177.0(4) 2_676 .
N1 C6 C7 C8 178.7(6) . .
C6 C7 C8 C9 -178.9(8) . .
N1 C10 C11 C12 167.8(6) . .
C10 C11 C12 C13 179.1(8) . .
N1 C14 C15 C16 174.9(6) . .
C14 C15 C16 C17 172.6(9) . .
N1 C18 C19 C20 -179.3(7) . .
C18 C19 C20 C21 176.5(9) . .
C15 C14 N1 C18 43.4(8) . .
C15 C14 N1 C10 170.2(6) . .
C15 C14 N1 C6 -74.7(7) . .
C19 C18 N1 C14 54.4(8) . .
C19 C18 N1 C10 -71.6(7) . .
C19 C18 N1 C6 172.0(6) . .
C11 C10 N1 C14 57.6(8) . .
C11 C10 N1 C18 -173.7(7) . .
C11 C10 N1 C6 -57.0(8) . .
C7 C6 N1 C14 -170.6(6) . .
C7 C6 N1 C18 66.1(7) . .
C7 C6 N1 C10 -53.3(7) . .
O3 Mo1 O2 Mo3 -173.8(2) . 2_676
O1 Mo1 O2 Mo3 -66.3(2) . 2_676
O5 Mo1 O2 Mo3 59.3(4) . 2_676
O4 Mo1 O2 Mo3 93.19(17) . 2_676
O6 Mo1 O2 Mo3 21.49(15) . 2_676
C4 C1 O4 Cu1 -59.9(4) . .
C4 C1 O4 Mo2 64.4(4) . .
C4 C1 O4 Mo1 176.1(3) . .
O6 Cu1 O4 C1 46.0(3) 2_676 .
O6 Cu1 O4 C1 -134.0(3) . .
O4 Cu1 O4 C1 -102(100) 2_676 .
O10 Cu1 O4 C1 126.0(3) . .
O10 Cu1 O4 C1 -54.0(3) 2_676 .
O6 Cu1 O4 Mo2 -85.75(13) 2_676 .
O6 Cu1 O4 Mo2 94.25(13) . .
O4 Cu1 O4 Mo2 126(100) 2_676 .
O10 Cu1 O4 Mo2 -5.84(11) . .
O10 Cu1 O4 Mo2 174.16(11) 2_676 .
O6 Cu1 O4 Mo1 -179.96(12) 2_676 .
O6 Cu1 O4 Mo1 0.04(12) . .
O4 Cu1 O4 Mo1 32(100) 2_676 .
O10 Cu1 O4 Mo1 -100.04(13) . .
O10 Cu1 O4 Mo1 79.96(13) 2_676 .
O7 Mo2 O4 C1 36.7(3) . .
O9 Mo2 O4 C1 -145.9(7) . .
O5 Mo2 O4 C1 142.4(3) . .
O8 Mo2 O4 C1 -51.9(3) . .
O10 Mo2 O4 C1 -123.4(3) . .
O7 Mo2 O4 Cu1 166.43(18) . .
O9 Mo2 O4 Cu1 -16.2(8) . .
O5 Mo2 O4 Cu1 -87.94(16) . .
O8 Mo2 O4 Cu1 77.75(14) . .
O10 Mo2 O4 Cu1 6.26(11) . .
O7 Mo2 O4 Mo1 -91.19(17) . .
O9 Mo2 O4 Mo1 86.2(7) . .
O5 Mo2 O4 Mo1 14.45(13) . .
O8 Mo2 O4 Mo1 -179.86(12) . .
O10 Mo2 O4 Mo1 108.65(12) . .
O3 Mo1 O4 C1 -38.0(3) . .
O1 Mo1 O4 C1 156.7(5) . .
O5 Mo1 O4 C1 -139.5(3) . .
O2 Mo1 O4 C1 57.4(3) . .
O6 Mo1 O4 C1 130.0(3) . .
O3 Mo1 O4 Cu1 -168.03(18) . .
O1 Mo1 O4 Cu1 26.7(5) . .
O5 Mo1 O4 Cu1 90.54(16) . .
O2 Mo1 O4 Cu1 -72.60(14) . .
O6 Mo1 O4 Cu1 -0.04(11) . .
O3 Mo1 O4 Mo2 87.44(17) . .
O1 Mo1 O4 Mo2 -77.8(5) . .
O5 Mo1 O4 Mo2 -13.99(13) . .
O2 Mo1 O4 Mo2 -177.12(12) . .
O6 Mo1 O4 Mo2 -104.57(12) . .
O7 Mo2 O5 Mo1 63.9(2) . .
O9 Mo2 O5 Mo1 172.6(2) . .
O8 Mo2 O5 Mo1 -47.0(4) . .
O10 Mo2 O5 Mo1 -95.8(2) . .
O4 Mo2 O5 Mo1 -19.73(16) . .
O3 Mo1 O5 Mo2 -70.0(2) . .
O1 Mo1 O5 Mo2 -178.7(2) . .
O2 Mo1 O5 Mo2 55.6(4) . .
O4 Mo1 O5 Mo2 19.86(16) . .
O6 Mo1 O5 Mo2 91.25(19) . .
O6 Cu1 O6 C2 88(100) 2_676 2_676
O4 Cu1 O6 C2 -133.5(3) . 2_676
O4 Cu1 O6 C2 46.5(3) 2_676 2_676
O10 Cu1 O6 C2 -53.4(3) . 2_676
O10 Cu1 O6 C2 126.6(3) 2_676 2_676
O6 Cu1 O6 Mo3 -44(100) 2_676 2_676
O4 Cu1 O6 Mo3 94.82(14) . 2_676
O4 Cu1 O6 Mo3 -85.18(14) 2_676 2_676
O10 Cu1 O6 Mo3 174.87(11) . 2_676
O10 Cu1 O6 Mo3 -5.13(11) 2_676 2_676
O6 Cu1 O6 Mo1 -139(100) 2_676 .
O4 Cu1 O6 Mo1 -0.04(12) . .
O4 Cu1 O6 Mo1 179.96(12) 2_676 .
O10 Cu1 O6 Mo1 80.01(14) . .
O10 Cu1 O6 Mo1 -99.99(14) 2_676 .
O3 Mo1 O6 C2 167.5(5) . 2_676
O1 Mo1 O6 C2 -41.6(3) . 2_676
O5 Mo1 O6 C2 56.7(3) . 2_676
O2 Mo1 O6 C2 -141.0(3) . 2_676
O4 Mo1 O6 C2 129.3(3) . 2_676
O3 Mo1 O6 Cu1 38.2(5) . .
O1 Mo1 O6 Cu1 -170.89(17) . .
O5 Mo1 O6 Cu1 -72.64(15) . .
O2 Mo1 O6 Cu1 89.67(15) . .
O4 Mo1 O6 Cu1 0.04(11) . .
O3 Mo1 O6 Mo3 -66.9(5) . 2_676
O1 Mo1 O6 Mo3 83.98(16) . 2_676
O5 Mo1 O6 Mo3 -177.77(12) . 2_676
O2 Mo1 O6 Mo3 -15.46(12) . 2_676
O4 Mo1 O6 Mo3 -105.09(12) . 2_676
C4 C3 O8 Mo3 74.3(5) . .
C4 C3 O8 Mo2 -72.1(5) . .
O11 Mo3 O8 C3 137.2(3) . .
O12 Mo3 O8 C3 32.4(3) . .
O2 Mo3 O8 C3 -85.5(4) 2_676 .
O10 Mo3 O8 C3 -135.3(3) . .
O6 Mo3 O8 C3 -55.7(3) 2_676 .
O11 Mo3 O8 Mo2 -73.5(2) . .
O12 Mo3 O8 Mo2 -178.25(18) . .
O2 Mo3 O8 Mo2 63.8(3) 2_676 .
O10 Mo3 O8 Mo2 14.04(13) . .
O6 Mo3 O8 Mo2 93.61(15) 2_676 .
O7 Mo2 O8 C3 -33.7(3) . .
O9 Mo2 O8 C3 -138.1(3) . .
O5 Mo2 O8 C3 81.4(4) . .
O10 Mo2 O8 C3 134.9(3) . .
O4 Mo2 O8 C3 54.8(3) . .
O7 Mo2 O8 Mo3 177.40(19) . .
O9 Mo2 O8 Mo3 73.0(2) . .
O5 Mo2 O8 Mo3 -67.5(3) . .
O10 Mo2 O8 Mo3 -14.04(13) . .
O4 Mo2 O8 Mo3 -94.07(15) . .
O11 Mo3 O10 Mo2 89.08(19) . .
O12 Mo3 O10 Mo2 -45.3(4) . .
O2 Mo3 O10 Mo2 -169.23(15) 2_676 .
O8 Mo3 O10 Mo2 -13.10(12) . .
O6 Mo3 O10 Mo2 -95.90(14) 2_676 .
O11 Mo3 O10 Cu1 -170.43(17) . .
O12 Mo3 O10 Cu1 55.2(4) . .
O2 Mo3 O10 Cu1 -68.75(14) 2_676 .
O8 Mo3 O10 Cu1 87.39(14) . .
O6 Mo3 O10 Cu1 4.59(10) 2_676 .
O7 Mo2 O10 Mo3 41.2(4) . .
O9 Mo2 O10 Mo3 -89.6(2) . .
O5 Mo2 O10 Mo3 167.88(15) . .
O8 Mo2 O10 Mo3 13.02(12) . .
O4 Mo2 O10 Mo3 95.23(14) . .
O7 Mo2 O10 Cu1 -59.3(4) . .
O9 Mo2 O10 Cu1 169.93(19) . .
O5 Mo2 O10 Cu1 67.39(14) . .
O8 Mo2 O10 Cu1 -87.47(14) . .
O4 Mo2 O10 Cu1 -5.25(10) . .
O6 Cu1 O10 Mo3 -5.31(11) 2_676 .
O6 Cu1 O10 Mo3 174.69(11) . .
O4 Cu1 O10 Mo3 -101.15(14) . .
O4 Cu1 O10 Mo3 78.85(14) 2_676 .
O10 Cu1 O10 Mo3 150(100) 2_676 .
O6 Cu1 O10 Mo2 101.89(14) 2_676 .
O6 Cu1 O10 Mo2 -78.11(14) . .
O4 Cu1 O10 Mo2 6.06(11) . .
O4 Cu1 O10 Mo2 -173.94(11) 2_676 .
O10 Cu1 O10 Mo2 -102(100) 2_676 .
