#------------------------------------------------------------------------------
#$Date: 2021-05-04 13:26:04 +0300 (Tue, 04 May 2021) $
#$Revision: 264832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/00/02/3000296.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_3000296
loop_
_publ_author_name
'Shenzhen Chang'
_publ_section_title
;
 Highly Efficient Synthesis of p-Benzoquinones Catalyzed by Robust
 Two-Dimensional POM-Based Coordination Polymers
;
_journal_name_full
'To be published in ACS Applied Materials & Interfaces'
_journal_page_first              XXXX
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C36 H35 Cu6 Mo12 N30 O44 P'
_chemical_formula_weight         3155.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                100.178(2)
_cell_angle_beta                 98.500(2)
_cell_angle_gamma                113.1483(17)
_cell_formula_units_Z            1
_cell_length_a                   11.9921(9)
_cell_length_b                   12.3662(10)
_cell_length_c                   13.9160(11)
_cell_measurement_reflns_used    6108
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      2.510
_cell_volume                     1813.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SMART'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16652
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.510
_exptl_absorpt_coefficient_mu    3.858
_exptl_absorpt_correction_T_max  0.499
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    2.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       FLAKE
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.192
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0443
_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)+(0.0366P)²+11.8578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4551
_reflns_number_total             6108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            POMCP1.cif
_cod_data_source_block           POMCP_1
_cod_depositor_comments
'Releasing structure 3000296 into public domain as published material.'
_cod_database_code               3000296
_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.
;
_shelx_estimated_absorpt_t_min   0.381
_shelx_estimated_absorpt_t_max   0.544
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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 1.000000 1.000000 0.000000 0.0170(6) Uani 1 2 d S . P . .
Mo1 Mo 1.24092(7) 1.28373(6) 0.00029(5) 0.02233(19) Uani 1 1 d . . . . .
Mo2 Mo 0.75112(7) 0.99487(6) 0.11298(5) 0.01948(18) Uani 1 1 d . . . . .
Mo3 Mo 0.98719(7) 1.27549(7) 0.10732(5) 0.02459(19) Uani 1 1 d . . . . .
Mo4 Mo 0.76779(7) 1.07538(7) -0.11963(6) 0.0288(2) Uani 1 1 d . . . . .
Mo5 Mo 1.21074(8) 1.19701(7) 0.23105(6) 0.0360(2) Uani 1 1 d . . . . .
Mo6 Mo 1.02126(9) 1.09075(7) -0.22779(6) 0.0354(2) Uani 1 1 d . . . . .
Cu1 Cu 0.98701(10) 1.32926(9) -0.59708(7) 0.0213(2) Uani 1 1 d . . . . .
Cu2 Cu 1.23563(9) 1.62455(9) -0.54296(7) 0.0216(2) Uani 1 1 d . . . . .
Cu3 Cu 1.12025(9) 1.13772(8) -0.48846(7) 0.0192(2) Uani 1 1 d . . . . .
O1 O 1.3522(6) 1.4167(5) 0.0026(6) 0.0436(18) Uani 1 1 d . U . . .
O2 O 1.3114(7) 1.1781(6) -0.0383(4) 0.050(2) Uani 1 1 d . . . . .
O3 O 1.1406(7) 1.2363(6) -0.1287(5) 0.053(2) Uani 1 1 d . U . . .
O4 O 1.2856(6) 1.2735(8) 0.1364(5) 0.052(2) Uani 1 1 d . U . . .
O5 O 1.1184(7) 1.3310(8) 0.0456(5) 0.062(2) Uani 1 1 d . U . . .
O6 O 0.6953(6) 1.0077(6) -0.0221(5) 0.0428(18) Uani 1 1 d . . . . .
O7 O 0.8514(6) 1.1586(6) 0.1486(5) 0.0405(18) Uani 1 1 d . . . . .
O8 O 0.8480(8) 0.9635(6) 0.2094(5) 0.056(2) Uani 1 1 d . U . . .
O9 O 0.6299(6) 0.9844(6) 0.1605(5) 0.055(2) Uani 1 1 d . U . . .
O10 O 0.8701(6) 1.2214(5) -0.0199(5) 0.0404(18) Uani 1 1 d . . . . .
O11 O 0.9830(9) 1.4056(6) 0.1554(6) 0.069(3) Uani 1 1 d . U . . .
O12 O 1.0973(7) 1.2661(8) 0.2147(5) 0.061(2) Uani 1 1 d . U . . .
O13 O 0.6608(6) 1.1115(6) -0.1759(4) 0.0380(16) Uani 1 1 d . . . . .
O14 O 0.9137(12) 1.1236(10) -0.1681(11) 0.019(4) Uani 0.495(19) 1 d . U P A 1
O14A O 0.8711(12) 1.1291(10) -0.2208(11) 0.020(4) Uani 0.505(19) 1 d . U P A 2
O15 O 1.3107(5) 1.2877(5) 0.3392(4) 0.0240(13) Uani 1 1 d . . . . .
O16 O 1.0393(6) 1.1353(5) -0.3323(4) 0.0257(14) Uani 1 1 d . . . . .
O17 O 1.0820(9) 1.0040(8) 0.1072(7) 0.013(2) Uani 0.5 1 d . . P A .
O18 O 0.9196(10) 1.0583(8) 0.0233(7) 0.016(2) Uani 0.5 1 d . . P . .
O19 O 0.9044(10) 0.9363(9) 0.0531(7) 0.015(2) Uani 0.5 1 d . . P . .
O20 O 1.0699(10) 1.1341(8) 0.0540(7) 0.014(2) Uani 0.5 1 d . . P . .
O21 O 1.0743(13) 1.0760(11) 0.2502(12) 0.023(4) Uani 0.495(19) 1 d . U P A 1
O21A O 1.1123(12) 1.0745(9) 0.3024(11) 0.014(3) Uani 0.505(19) 1 d . U P A 2
O22 O 1.2584(13) 1.0836(10) 0.1717(11) 0.018(4) Uani 0.495(19) 1 d . U P A 1
O22A O 1.3049(12) 1.0852(10) 0.2255(11) 0.021(4) Uani 0.505(19) 1 d . U P A 2
OW1 O 0.9753(19) 1.5915(17) 0.0978(15) 0.234(8) Uani 1 1 d . . . . .
OW2 O 1.7729(7) 1.3963(6) -0.0469(5) 0.050(2) Uani 1 1 d . . . . .
N1 N 0.7660(6) 1.1177(5) -0.5905(4) 0.0169(15) Uani 1 1 d . . . . .
N2 N 0.8901(6) 1.1645(5) -0.5851(4) 0.0165(15) Uani 1 1 d . . . . .
N3 N 0.9386(6) 1.0947(5) -0.5518(4) 0.0132(14) Uani 1 1 d . . . . .
N4 N 0.8468(6) 0.9990(5) -0.5354(4) 0.0158(14) Uani 1 1 d . . . . .
N5 N 0.3905(6) 0.7648(5) -0.5346(5) 0.0179(15) Uani 1 1 d . . . . .
N6 N 0.9157(7) 1.5974(6) -0.6992(5) 0.0254(17) Uani 1 1 d . . . . .
N7 N 1.0328(7) 1.6560(6) -0.6434(5) 0.0253(17) Uani 1 1 d . . . . .
N8 N 1.0639(7) 1.5773(6) -0.6061(5) 0.0234(16) Uani 1 1 d . . . . .
N9 N 0.9654(6) 1.4655(6) -0.6365(5) 0.0188(15) Uani 1 1 d . . . . .
N10 N 0.5181(7) 1.2316(7) -0.8638(5) 0.0326(18) Uani 1 1 d . . . . .
N11 N 1.3592(6) 1.5039(6) -0.4336(5) 0.0208(16) Uani 1 1 d . . . . .
N12 N 1.2569(6) 1.4889(6) -0.4986(5) 0.0199(15) Uani 1 1 d . . . . .
N13 N 1.1692(6) 1.3754(6) -0.5186(5) 0.0190(15) Uani 1 1 d . . . . .
N14 N 1.2134(6) 1.3139(5) -0.4655(4) 0.0141(14) Uani 1 1 d . . . . .
N15 N 1.5864(7) 1.3670(6) -0.1899(5) 0.0258(17) Uani 1 1 d . . . . .
C1 C 0.7433(7) 1.0160(7) -0.5594(5) 0.0163(17) Uani 1 1 d . . . . .
C2 C 0.6209(7) 0.9328(7) -0.5501(5) 0.0161(17) Uani 1 1 d . . . . .
C3 C 0.6126(7) 0.8714(7) -0.4753(6) 0.0176(17) Uani 1 1 d . . . . .
H3A H 0.685654 0.886716 -0.427201 0.021 Uiso 1 1 calc R U . . .
C4 C 0.5110(8) 0.9129(7) -0.6139(6) 0.0198(18) Uani 1 1 d . . . . .
H4A H 0.512548 0.956130 -0.664101 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4969(8) 0.7876(7) -0.4711(6) 0.0194(18) Uani 1 1 d . . . . .
H5A H 0.493027 0.744270 -0.420814 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3991(8) 0.8297(7) -0.6041(6) 0.0193(18) Uani 1 1 d . . . . .
H6A H 0.324281 0.817360 -0.648313 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8770(7) 1.4825(7) -0.6934(5) 0.0173(18) Uani 1 1 d . . . . .
C8 C 0.7518(8) 1.3913(7) -0.7501(6) 0.0193(18) Uani 1 1 d . . . . .
C9 C 0.6903(8) 1.4220(8) -0.8261(6) 0.029(2) Uani 1 1 d . . . . .
H9A H 0.728773 1.499882 -0.838425 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6931(8) 1.2785(7) -0.7329(6) 0.0229(19) Uani 1 1 d . . . . .
H10A H 0.733297 1.255114 -0.681814 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5755(9) 1.3405(10) -0.8825(7) 0.042(3) Uani 1 1 d . . . . .
H11A H 0.535174 1.360654 -0.935892 0.050 Uiso 1 1 calc R U . . .
C12 C 0.5754(8) 1.2000(8) -0.7908(7) 0.032(2) Uani 1 1 d . . . . .
H12A H 0.534068 1.122330 -0.778838 0.039 Uiso 1 1 calc R U . . .
C13 C 1.3287(7) 1.3953(7) -0.4140(6) 0.0181(17) Uani 1 1 d . . . . .
C14 C 1.4162(8) 1.3779(7) -0.3384(6) 0.0191(18) Uani 1 1 d . . . . .
C15 C 1.5436(7) 1.4458(7) -0.3264(6) 0.0210(18) Uani 1 1 d . . . . .
H15A H 1.573034 1.496453 -0.369720 0.025 Uiso 1 1 calc R U . . .
C16 C 1.3752(9) 1.3028(8) -0.2743(6) 0.028(2) Uani 1 1 d . . . . .
H16A H 1.288675 1.254815 -0.281491 0.034 Uiso 1 1 calc R U . . .
C17 C 1.4643(10) 1.3005(8) -0.2001(6) 0.034(2) Uani 1 1 d . . . . .
H17A H 1.438247 1.250726 -0.155575 0.041 Uiso 1 1 calc R U . . .
C18 C 1.6255(8) 1.4387(7) -0.2517(6) 0.027(2) Uani 1 1 d . . . . .
H18A H 1.712547 1.485561 -0.242999 0.032 Uiso 1 1 calc R U . . .
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'
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'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 '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 P1 O18 180.0 . 2_775
O18 P1 O19 65.0(5) . .
O18 P1 O19 115.0(5) 2_775 .
O18 P1 O19 115.0(5) . 2_775
O18 P1 O19 65.0(5) 2_775 2_775
O19 P1 O19 180.0 . 2_775
O18 P1 O20 114.1(5) . 2_775
O18 P1 O20 65.9(5) 2_775 2_775
O19 P1 O20 69.8(5) . 2_775
O19 P1 O20 110.2(5) 2_775 2_775
O18 P1 O20 65.9(5) . .
O18 P1 O20 114.1(5) 2_775 .
O19 P1 O20 110.2(5) . .
O19 P1 O20 69.8(5) 2_775 .
O20 P1 O20 180.0 2_775 .
O18 P1 O17 107.4(5) . .
O18 P1 O17 72.6(5) 2_775 .
O19 P1 O17 75.6(5) . .
O19 P1 O17 104.4(5) 2_775 .
O20 P1 O17 104.7(5) 2_775 .
O20 P1 O17 75.3(5) . .
O18 P1 O17 72.6(5) . 2_775
O18 P1 O17 107.4(5) 2_775 2_775
O19 P1 O17 104.4(5) . 2_775
O19 P1 O17 75.6(5) 2_775 2_775
O20 P1 O17 75.3(5) 2_775 2_775
O20 P1 O17 104.7(5) . 2_775
O17 P1 O17 180.0 . 2_775
O1 Mo1 O3 102.4(4) . .
O1 Mo1 O2 101.9(3) . .
O3 Mo1 O2 90.8(3) . .
O1 Mo1 O5 101.6(3) . .
O3 Mo1 O5 86.7(3) . .
O2 Mo1 O5 156.4(4) . .
O1 Mo1 O4 101.5(3) . .
O3 Mo1 O4 155.8(3) . .
O2 Mo1 O4 87.7(3) . .
O5 Mo1 O4 85.1(3) . .
O1 Mo1 O20 158.2(3) . .
O3 Mo1 O20 90.7(3) . .
O2 Mo1 O20 95.2(3) . .
O5 Mo1 O20 61.4(3) . .
O4 Mo1 O20 65.4(3) . .
O1 Mo1 O19 161.2(3) . 2_775
O3 Mo1 O19 67.0(3) . 2_775
O2 Mo1 O19 64.1(3) . 2_775
O5 Mo1 O19 93.5(3) . 2_775
O4 Mo1 O19 90.8(3) . 2_775
O20 Mo1 O19 40.6(3) . 2_775
O9 Mo2 O7 103.4(3) . .
O9 Mo2 O8 102.6(4) . .
O7 Mo2 O8 94.0(3) . .
O9 Mo2 O6 101.3(3) . .
O7 Mo2 O6 88.6(3) . .
O8 Mo2 O6 154.6(3) . .
O9 Mo2 O2 98.8(3) . 2_775
O7 Mo2 O2 156.9(3) . 2_775
O8 Mo2 O2 87.0(3) . 2_775
O6 Mo2 O2 81.0(3) . 2_775
O9 Mo2 O19 159.0(4) . .
O7 Mo2 O19 95.4(3) . .
O8 Mo2 O19 66.2(3) . .
O6 Mo2 O19 88.5(3) . .
O2 Mo2 O19 64.0(3) 2_775 .
O9 Mo2 O18 162.7(4) . .
O7 Mo2 O18 65.5(3) . .
O8 Mo2 O18 91.8(4) . .
O6 Mo2 O18 66.4(3) . .
O2 Mo2 O18 91.4(3) 2_775 .
O19 Mo2 O18 37.7(3) . .
O11 Mo3 O5 99.9(4) . .
O11 Mo3 O12 101.4(4) . .
O5 Mo3 O12 89.2(3) . .
O11 Mo3 O10 101.1(4) . .
O5 Mo3 O10 90.1(3) . .
O12 Mo3 O10 157.3(3) . .
O11 Mo3 O7 102.3(3) . .
O5 Mo3 O7 157.8(3) . .
O12 Mo3 O7 87.0(3) . .
O10 Mo3 O7 85.1(3) . .
O11 Mo3 O20 159.8(4) . .
O5 Mo3 O20 64.2(4) . .
O12 Mo3 O20 67.6(3) . .
O10 Mo3 O20 91.8(3) . .
O7 Mo3 O20 94.3(3) . .
O11 Mo3 O18 161.5(4) . .
O5 Mo3 O18 94.1(4) . .
O12 Mo3 O18 90.7(3) . .
O10 Mo3 O18 66.7(3) . .
O7 Mo3 O18 64.1(3) . .
O20 Mo3 O18 38.7(3) . .
O13 Mo4 O22 113.7(5) . 2_775
O13 Mo4 O6 102.3(3) . .
O22 Mo4 O6 81.8(4) 2_775 .
O13 Mo4 O14 113.6(5) . .
O22 Mo4 O14 86.8(5) 2_775 .
O6 Mo4 O14 143.9(5) . .
O13 Mo4 O10 101.3(3) . .
O22 Mo4 O10 144.9(5) 2_775 .
O6 Mo4 O10 89.5(3) . .
O14 Mo4 O10 80.5(4) . .
O13 Mo4 O22A 90.0(5) . 2_775
O22 Mo4 O22A 25.0(4) 2_775 2_775
O6 Mo4 O22A 94.6(4) . 2_775
O14 Mo4 O22A 89.0(5) . 2_775
O10 Mo4 O22A 166.9(4) . 2_775
O13 Mo4 O14A 89.9(5) . .
O6 Mo4 O14A 167.1(4) . .
O10 Mo4 O14A 92.2(4) . .
O22A Mo4 O14A 81.1(5) 2_775 .
O13 Mo4 O17 157.1(3) . 2_775
O22 Mo4 O17 52.9(5) 2_775 2_775
O6 Mo4 O17 94.3(3) . 2_775
O14 Mo4 O17 52.6(5) . 2_775
O10 Mo4 O17 94.4(3) . 2_775
O15 Mo5 O21 112.2(5) . .
O15 Mo5 O22 112.6(5) . .
O21 Mo5 O22 90.0(5) . .
O15 Mo5 O12 102.1(3) . .
O21 Mo5 O12 81.0(5) . .
O22 Mo5 O12 145.0(5) . .
O15 Mo5 O4 101.8(3) . .
O21 Mo5 O4 145.7(6) . .
O22 Mo5 O4 80.2(5) . .
O12 Mo5 O4 88.5(3) . .
O15 Mo5 O21A 91.6(4) . .
O12 Mo5 O21A 95.7(4) . .
O4 Mo5 O21A 164.9(4) . .
O15 Mo5 O22A 90.2(4) . .
O12 Mo5 O22A 167.0(4) . .
O4 Mo5 O22A 92.9(4) . .
O21A Mo5 O22A 79.8(5) . .
O15 Mo5 O17 155.7(3) . .
O21 Mo5 O17 55.8(5) . .
O22 Mo5 O17 51.7(5) . .
O12 Mo5 O17 96.8(3) . .
O4 Mo5 O17 93.7(3) . .
O21A Mo5 O17 71.3(4) . .
O22A Mo5 O17 70.2(4) . .
O16 Mo6 O14 116.3(5) . .
O16 Mo6 O21 113.7(5) . 2_775
O14 Mo6 O21 91.3(5) . 2_775
O16 Mo6 O3 100.4(3) . .
O14 Mo6 O3 82.6(5) . .
O21 Mo6 O3 144.2(6) 2_775 .
O16 Mo6 O8 99.9(3) . 2_775
O14 Mo6 O8 143.1(6) . 2_775
O21 Mo6 O8 79.6(5) 2_775 2_775
O3 Mo6 O8 84.4(3) . 2_775
O16 Mo6 O21A 93.1(5) . 2_775
O14 Mo6 O21A 90.5(5) . 2_775
O21 Mo6 O21A 23.7(4) 2_775 2_775
O3 Mo6 O21A 166.5(5) . 2_775
O8 Mo6 O21A 94.4(4) 2_775 2_775
O16 Mo6 O14A 93.4(5) . .
O3 Mo6 O14A 95.6(4) . .
O8 Mo6 O14A 166.5(5) 2_775 .
O21A Mo6 O14A 82.5(5) 2_775 .
O16 Mo6 O17 159.6(3) . 2_775
O14 Mo6 O17 52.0(5) . 2_775
O21 Mo6 O17 55.6(5) 2_775 2_775
O3 Mo6 O17 94.7(3) . 2_775
O8 Mo6 O17 95.1(3) 2_775 2_775
N9 Cu1 N2 141.3(3) . .
N9 Cu1 N13 113.6(3) . .
N2 Cu1 N13 104.1(3) . .
N8 Cu2 N5 132.9(3) . 1_665
N8 Cu2 N12 111.0(3) . .
N5 Cu2 N12 115.2(3) 1_665 .
N4 Cu3 N14 137.9(3) 2_774 .
N4 Cu3 N3 115.2(2) 2_774 .
N14 Cu3 N3 106.8(2) . .
Mo1 O2 Mo2 136.3(4) . 2_775
Mo1 O3 Mo6 139.9(4) . .
Mo5 O4 Mo1 139.8(4) . .
Mo3 O5 Mo1 139.9(5) . .
Mo4 O6 Mo2 137.6(3) . .
Mo2 O7 Mo3 138.9(4) . .
Mo2 O8 Mo6 141.7(4) . 2_775
Mo4 O10 Mo3 139.1(3) . .
Mo5 O12 Mo3 137.6(4) . .
Mo6 O14 Mo4 151.8(7) . .
Mo4 O14A Mo6 120.2(8) . .
P1 O17 Mo4 123.7(5) . 2_775
P1 O17 Mo6 120.6(5) . 2_775
Mo4 O17 Mo6 95.3(3) 2_775 2_775
P1 O17 Mo5 120.4(5) . .
Mo4 O17 Mo5 96.3(3) 2_775 .
Mo6 O17 Mo5 93.5(3) 2_775 .
P1 O18 O19 58.7(5) . .
P1 O18 O20 58.9(5) . .
O19 O18 O20 100.9(7) . .
P1 O18 Mo2 128.3(6) . .
O19 O18 Mo2 69.6(5) . .
O20 O18 Mo2 136.5(6) . .
P1 O18 Mo3 126.7(6) . .
O19 O18 Mo3 138.7(6) . .
O20 O18 Mo3 67.8(5) . .
Mo2 O18 Mo3 91.2(3) . .
P1 O19 O18 56.3(5) . .
P1 O19 O20 55.7(5) . 2_775
O18 O19 O20 97.7(7) . 2_775
P1 O19 Mo2 128.9(5) . .
O18 O19 Mo2 72.7(5) . .
O20 O19 Mo2 141.8(6) 2_775 .
P1 O19 Mo1 125.3(5) . 2_775
O18 O19 Mo1 139.2(6) . 2_775
O20 O19 Mo1 69.6(5) 2_775 2_775
Mo2 O19 Mo1 93.3(4) . 2_775
P1 O20 O18 55.2(5) . .
P1 O20 O19 54.5(4) . 2_775
O18 O20 O19 96.1(7) . 2_775
P1 O20 Mo3 128.7(6) . .
O18 O20 Mo3 73.5(5) . .
O19 O20 Mo3 140.3(6) 2_775 .
P1 O20 Mo1 124.3(5) . .
O18 O20 Mo1 140.6(6) . .
O19 O20 Mo1 69.8(5) 2_775 .
Mo3 O20 Mo1 93.7(3) . .
Mo5 O21 Mo6 147.2(7) . 2_775
Mo6 O21A Mo5 122.5(7) 2_775 .
Mo5 O22 Mo4 152.5(7) . 2_775
Mo4 O22A Mo5 120.1(7) 2_775 .
C1 N1 N2 103.5(6) . .
N3 N2 N1 110.6(6) . .
N3 N2 Cu1 125.0(5) . .
N1 N2 Cu1 123.2(5) . .
N2 N3 N4 108.7(6) . .
N2 N3 Cu3 129.0(5) . .
N4 N3 Cu3 119.5(5) . .
C1 N4 N3 104.9(6) . .
C1 N4 Cu3 134.8(5) . 2_774
N3 N4 Cu3 119.0(5) . 2_774
C5 N5 C6 116.9(7) . .
C5 N5 Cu2 121.1(5) . 1_445
C6 N5 Cu2 121.0(5) . 1_445
C7 N6 N7 105.7(6) . .
N8 N7 N6 108.7(6) . .
N7 N8 N9 109.6(6) . .
N7 N8 Cu2 119.3(5) . .
N9 N8 Cu2 130.1(5) . .
C7 N9 N8 103.9(6) . .
C7 N9 Cu1 137.5(5) . .
N8 N9 Cu1 118.5(5) . .
C11 N10 C12 120.4(8) . .
C13 N11 N12 103.8(6) . .
N13 N12 N11 110.5(6) . .
N13 N12 Cu2 125.8(5) . .
N11 N12 Cu2 123.2(5) . .
N12 N13 N14 108.4(6) . .
N12 N13 Cu1 120.2(5) . .
N14 N13 Cu1 130.1(5) . .
C13 N14 N13 104.7(6) . .
C13 N14 Cu3 134.1(5) . .
N13 N14 Cu3 120.5(5) . .
C17 N15 C18 120.4(7) . .
N1 C1 N4 112.4(7) . .
N1 C1 C2 124.8(7) . .
N4 C1 C2 122.9(7) . .
C4 C2 C3 117.8(8) . .
C4 C2 C1 122.1(7) . .
C3 C2 C1 120.1(7) . .
C5 C3 C2 119.4(7) . .
C5 C3 H3A 120.3 . .
C2 C3 H3A 120.3 . .
C6 C4 C2 119.4(7) . .
C6 C4 H4A 120.3 . .
C2 C4 H4A 120.3 . .
N5 C5 C3 123.1(7) . .
N5 C5 H5A 118.5 . .
C3 C5 H5A 118.5 . .
N5 C6 C4 123.2(7) . .
N5 C6 H6A 118.4 . .
C4 C6 H6A 118.4 . .
N6 C7 N9 112.1(7) . .
N6 C7 C8 119.8(7) . .
N9 C7 C8 128.0(7) . .
C10 C8 C9 118.8(8) . .
C10 C8 C7 124.0(7) . .
C9 C8 C7 117.2(7) . .
C11 C9 C8 119.9(9) . .
C11 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C12 C10 C8 119.1(8) . .
C12 C10 H10A 120.4 . .
C8 C10 H10A 120.4 . .
N10 C11 C9 120.8(9) . .
N10 C11 H11A 119.6 . .
C9 C11 H11A 119.6 . .
N10 C12 C10 121.0(8) . .
N10 C12 H12A 119.5 . .
C10 C12 H12A 119.5 . .
N11 C13 N14 112.5(7) . .
N11 C13 C14 120.0(7) . .
N14 C13 C14 127.4(7) . .
C15 C14 C16 119.4(8) . .
C15 C14 C13 118.1(7) . .
C16 C14 C13 122.3(8) . .
C18 C15 C14 119.0(8) . .
C18 C15 H15A 120.5 . .
C14 C15 H15A 120.5 . .
C17 C16 C14 118.1(8) . .
C17 C16 H16A 121.0 . .
C14 C16 H16A 121.0 . .
N15 C17 C16 121.4(8) . .
N15 C17 H17A 119.3 . .
C16 C17 H17A 119.3 . .
N15 C18 C15 121.7(8) . .
N15 C18 H18A 119.2 . .
C15 C18 H18A 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O18 1.452(10) .
P1 O18 1.452(10) 2_775
P1 O19 1.492(10) .
P1 O19 1.492(10) 2_775
P1 O20 1.515(9) 2_775
P1 O20 1.515(9) .
P1 O17 1.643(9) .
P1 O17 1.643(9) 2_775
Mo1 O1 1.652(6) .
Mo1 O3 1.857(6) .
Mo1 O2 1.861(6) .
Mo1 O5 1.928(7) .
Mo1 O4 1.931(6) .
Mo1 O20 2.479(11) .
Mo1 O19 2.484(10) 2_775
Mo2 O9 1.653(6) .
Mo2 O7 1.830(6) .
Mo2 O8 1.838(6) .
Mo2 O6 1.956(6) .
Mo2 O2 1.985(6) 2_775
Mo2 O19 2.426(10) .
Mo2 O18 2.471(11) .
Mo3 O11 1.653(6) .
Mo3 O5 1.856(7) .
Mo3 O12 1.894(7) .
Mo3 O10 1.914(6) .
Mo3 O7 1.947(6) .
Mo3 O20 2.391(9) .
Mo3 O18 2.477(9) .
Mo4 O13 1.653(6) .
Mo4 O22 1.853(11) 2_775
Mo4 O6 1.864(6) .
Mo4 O14 1.882(11) .
Mo4 O10 1.887(6) .
Mo4 O22A 2.025(11) 2_775
Mo4 O14A 2.038(13) .
Mo4 O17 2.366(9) 2_775
Mo5 O15 1.665(5) .
Mo5 O21 1.826(13) .
Mo5 O22 1.826(11) .
Mo5 O12 1.877(8) .
Mo5 O4 1.886(7) .
Mo5 O21A 2.036(12) .
Mo5 O22A 2.100(13) .
Mo5 O17 2.431(9) .
Mo6 O16 1.658(5) .
Mo6 O14 1.769(11) .
Mo6 O21 1.864(12) 2_775
Mo6 O3 1.925(6) .
Mo6 O8 1.934(7) 2_775
Mo6 O21A 2.002(11) 2_775
Mo6 O14A 2.046(13) .
Mo6 O17 2.427(10) 2_775
Cu1 N9 1.958(6) .
Cu1 N2 1.961(6) .
Cu1 N13 2.095(7) .
Cu2 N8 1.922(7) .
Cu2 N5 1.950(6) 1_665
Cu2 N12 1.979(6) .
Cu3 N4 1.953(6) 2_774
Cu3 N14 1.958(6) .
Cu3 N3 2.040(6) .
O18 O19 1.583(13) .
O18 O20 1.616(14) .
O19 O20 1.720(13) 2_775
N1 C1 1.342(9) .
N1 N2 1.352(8) .
N2 N3 1.324(8) .
N3 N4 1.345(8) .
N4 C1 1.342(9) .
N5 C5 1.336(10) .
N5 C6 1.352(10) .
N6 C7 1.333(10) .
N6 N7 1.334(9) .
N7 N8 1.328(9) .
N8 N9 1.359(9) .
N9 C7 1.334(9) .
N10 C11 1.342(12) .
N10 C12 1.344(11) .
N11 C13 1.336(9) .
N11 N12 1.339(9) .
N12 N13 1.330(8) .
N13 N14 1.343(8) .
N14 C13 1.340(10) .
N15 C17 1.338(11) .
N15 C18 1.344(11) .
C1 C2 1.465(10) .
C2 C4 1.381(11) .
C2 C3 1.387(10) .
C3 C5 1.384(11) .
C3 H3A 0.9500 .
C4 C6 1.376(11) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C8 1.467(11) .
C8 C10 1.376(11) .
C8 C9 1.392(11) .
C9 C11 1.356(12) .
C9 H9A 0.9500 .
C10 C12 1.376(12) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.479(10) .
C14 C15 1.390(11) .
C14 C16 1.402(11) .
C15 C18 1.361(11) .
C15 H15A 0.9500 .
C16 C17 1.384(12) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Mo1 O2 Mo2 -150.8(5) . . . 2_775
O3 Mo1 O2 Mo2 -47.9(5) . . . 2_775
O5 Mo1 O2 Mo2 35.8(9) . . . 2_775
O4 Mo1 O2 Mo2 108.0(5) . . . 2_775
O20 Mo1 O2 Mo2 42.9(5) . . . 2_775
O19 Mo1 O2 Mo2 15.9(5) 2_775 . . 2_775
O1 Mo1 O3 Mo6 156.4(6) . . . .
O2 Mo1 O3 Mo6 54.0(7) . . . .
O5 Mo1 O3 Mo6 -102.5(7) . . . .
O4 Mo1 O3 Mo6 -32.1(12) . . . .
O20 Mo1 O3 Mo6 -41.1(7) . . . .
O19 Mo1 O3 Mo6 -7.3(6) 2_775 . . .
O15 Mo5 O4 Mo1 -157.3(6) . . . .
O21 Mo5 O4 Mo1 16.2(12) . . . .
O22 Mo5 O4 Mo1 91.5(8) . . . .
O12 Mo5 O4 Mo1 -55.3(7) . . . .
O21A Mo5 O4 Mo1 51.0(19) . . . .
O22A Mo5 O4 Mo1 111.8(7) . . . .
O17 Mo5 O4 Mo1 41.4(7) . . . .
O11 Mo3 O5 Mo1 156.8(6) . . . .
O12 Mo3 O5 Mo1 55.4(6) . . . .
O10 Mo3 O5 Mo1 -101.9(6) . . . .
O7 Mo3 O5 Mo1 -24.7(11) . . . .
O20 Mo3 O5 Mo1 -10.0(5) . . . .
O18 Mo3 O5 Mo1 -35.3(6) . . . .
O13 Mo4 O6 Mo2 -149.0(5) . . . .
O22 Mo4 O6 Mo2 98.4(7) 2_775 . . .
O14 Mo4 O6 Mo2 25.4(10) . . . .
O10 Mo4 O6 Mo2 -47.5(6) . . . .
O22A Mo4 O6 Mo2 120.0(7) 2_775 . . .
O14A Mo4 O6 Mo2 50(2) . . . .
O17 Mo4 O6 Mo2 46.9(6) 2_775 . . .
O9 Mo2 O7 Mo3 -159.4(5) . . . .
O8 Mo2 O7 Mo3 96.6(5) . . . .
O6 Mo2 O7 Mo3 -58.1(5) . . . .
O2 Mo2 O7 Mo3 4.8(10) 2_775 . . .
O19 Mo2 O7 Mo3 30.2(5) . . . .
O18 Mo2 O7 Mo3 6.5(5) . . . .
O9 Mo2 O8 Mo6 158.1(6) . . . 2_775
O7 Mo2 O8 Mo6 -97.2(7) . . . 2_775
O6 Mo2 O8 Mo6 -1.9(12) . . . 2_775
O2 Mo2 O8 Mo6 59.7(7) 2_775 . . 2_775
O19 Mo2 O8 Mo6 -3.1(6) . . . 2_775
O18 Mo2 O8 Mo6 -31.6(7) . . . 2_775
O13 Mo4 O10 Mo3 157.6(6) . . . .
O22 Mo4 O10 Mo3 -19.7(10) 2_775 . . .
O6 Mo4 O10 Mo3 55.1(6) . . . .
O14 Mo4 O10 Mo3 -90.1(7) . . . .
O22A Mo4 O10 Mo3 -53(2) 2_775 . . .
O14A Mo4 O10 Mo3 -112.1(7) . . . .
O17 Mo4 O10 Mo3 -39.2(6) 2_775 . . .
O15 Mo5 O12 Mo3 153.5(6) . . . .
O21 Mo5 O12 Mo3 -95.5(8) . . . .
O22 Mo5 O12 Mo3 -18.6(11) . . . .
O4 Mo5 O12 Mo3 51.8(7) . . . .
O21A Mo5 O12 Mo3 -113.6(7) . . . .
O22A Mo5 O12 Mo3 -45(2) . . . .
O17 Mo5 O12 Mo3 -41.8(7) . . . .
O11 Mo3 O12 Mo5 -152.0(7) . . . .
O5 Mo3 O12 Mo5 -52.0(7) . . . .
O10 Mo3 O12 Mo5 36.4(12) . . . .
O7 Mo3 O12 Mo5 106.1(7) . . . .
O20 Mo3 O12 Mo5 10.2(6) . . . .
O18 Mo3 O12 Mo5 42.1(7) . . . .
O16 Mo6 O14 Mo4 119.9(19) . . . .
O21 Mo6 O14 Mo4 2(2) 2_775 . . .
O3 Mo6 O14 Mo4 -142(2) . . . .
O8 Mo6 O14 Mo4 -72(2) 2_775 . . .
O17 Mo6 O14 Mo4 -40.3(17) 2_775 . . .
O13 Mo4 O14 Mo6 -117.5(19) . . . .
O22 Mo4 O14 Mo6 -3(2) 2_775 . . .
O6 Mo4 O14 Mo6 68(2) . . . .
O10 Mo4 O14 Mo6 144(2) . . . .
O17 Mo4 O14 Mo6 41.1(18) 2_775 . . .
O18 P1 O17 Mo4 -179.4(6) . . . 2_775
O18 P1 O17 Mo4 0.6(6) 2_775 . . 2_775
O19 P1 O17 Mo4 123.1(7) . . . 2_775
O19 P1 O17 Mo4 -56.9(7) 2_775 . . 2_775
O20 P1 O17 Mo4 59.0(7) 2_775 . . 2_775
O20 P1 O17 Mo4 -121.0(7) . . . 2_775
O18 P1 O17 Mo6 59.1(7) . . . 2_775
O18 P1 O17 Mo6 -120.9(7) 2_775 . . 2_775
O19 P1 O17 Mo6 1.5(5) . . . 2_775
O19 P1 O17 Mo6 -178.5(5) 2_775 . . 2_775
O20 P1 O17 Mo6 -62.6(6) 2_775 . . 2_775
O20 P1 O17 Mo6 117.4(6) . . . 2_775
O18 P1 O17 Mo5 -56.4(7) . . . .
O18 P1 O17 Mo5 123.6(7) 2_775 . . .
O19 P1 O17 Mo5 -113.9(6) . . . .
O19 P1 O17 Mo5 66.1(6) 2_775 . . .
O20 P1 O17 Mo5 -178.0(6) 2_775 . . .
O20 P1 O17 Mo5 2.0(6) . . . .
O19 P1 O18 O19 179.998(3) 2_775 . . .
O20 P1 O18 O19 51.3(7) 2_775 . . .
O20 P1 O18 O19 -128.7(7) . . . .
O17 P1 O18 O19 -64.3(6) . . . .
O17 P1 O18 O19 115.7(6) 2_775 . . .
O19 P1 O18 O20 128.7(7) . . . .
O19 P1 O18 O20 -51.3(7) 2_775 . . .
O20 P1 O18 O20 179.998(1) 2_775 . . .
O17 P1 O18 O20 64.4(6) . . . .
O17 P1 O18 O20 -115.6(6) 2_775 . . .
O19 P1 O18 Mo2 1.6(6) . . . .
O19 P1 O18 Mo2 -178.4(6) 2_775 . . .
O20 P1 O18 Mo2 52.9(8) 2_775 . . .
O20 P1 O18 Mo2 -127.1(8) . . . .
O17 P1 O18 Mo2 -62.7(7) . . . .
O17 P1 O18 Mo2 117.3(7) 2_775 . . .
O19 P1 O18 Mo3 130.0(8) . . . .
O19 P1 O18 Mo3 -50.0(8) 2_775 . . .
O20 P1 O18 Mo3 -178.7(6) 2_775 . . .
O20 P1 O18 Mo3 1.3(6) . . . .
O17 P1 O18 Mo3 65.7(7) . . . .
O17 P1 O18 Mo3 -114.3(7) 2_775 . . .
O18 P1 O19 O18 180.000(3) 2_775 . . .
O20 P1 O19 O18 -130.6(6) 2_775 . . .
O20 P1 O19 O18 49.4(6) . . . .
O17 P1 O19 O18 117.4(6) . . . .
O17 P1 O19 O18 -62.6(6) 2_775 . . .
O18 P1 O19 O20 130.6(6) . . . 2_775
O18 P1 O19 O20 -49.4(6) 2_775 . . 2_775
O20 P1 O19 O20 180.002(2) . . . 2_775
O17 P1 O19 O20 -112.0(5) . . . 2_775
O17 P1 O19 O20 68.0(5) 2_775 . . 2_775
O18 P1 O19 Mo2 -1.6(6) . . . .
O18 P1 O19 Mo2 178.4(6) 2_775 . . .
O20 P1 O19 Mo2 -132.2(8) 2_775 . . .
O20 P1 O19 Mo2 47.8(8) . . . .
O17 P1 O19 Mo2 115.8(7) . . . .
O17 P1 O19 Mo2 -64.2(7) 2_775 . . .
O18 P1 O19 Mo1 129.9(8) . . . 2_775
O18 P1 O19 Mo1 -50.1(8) 2_775 . . 2_775
O20 P1 O19 Mo1 -0.7(5) 2_775 . . 2_775
O20 P1 O19 Mo1 179.3(5) . . . 2_775
O17 P1 O19 Mo1 -112.6(7) . . . 2_775
O17 P1 O19 Mo1 67.4(7) 2_775 . . 2_775
O20 O18 O19 P1 -42.9(5) . . . .
Mo2 O18 O19 P1 -178.7(5) . . . .
Mo3 O18 O19 P1 -111.5(10) . . . .
P1 O18 O19 O20 -39.3(5) . . . 2_775
O20 O18 O19 O20 -82.2(8) . . . 2_775
Mo2 O18 O19 O20 142.0(6) . . . 2_775
Mo3 O18 O19 O20 -150.8(9) . . . 2_775
P1 O18 O19 Mo2 178.7(5) . . . .
O20 O18 O19 Mo2 135.8(6) . . . .
Mo3 O18 O19 Mo2 67.2(9) . . . .
P1 O18 O19 Mo1 -106.9(9) . . . 2_775
O20 O18 O19 Mo1 -149.8(8) . . . 2_775
Mo2 O18 O19 Mo1 74.4(9) . . . 2_775
Mo3 O18 O19 Mo1 141.6(7) . . . 2_775
O18 P1 O20 O18 179.999(1) 2_775 . . .
O19 P1 O20 O18 -48.9(7) . . . .
O19 P1 O20 O18 131.1(7) 2_775 . . .
O17 P1 O20 O18 -117.2(6) . . . .
O17 P1 O20 O18 62.8(6) 2_775 . . .
O18 P1 O20 O19 -131.1(7) . . . 2_775
O18 P1 O20 O19 48.9(7) 2_775 . . 2_775
O19 P1 O20 O19 180.000(2) . . . 2_775
O17 P1 O20 O19 111.8(6) . . . 2_775
O17 P1 O20 O19 -68.2(6) 2_775 . . 2_775
O18 P1 O20 Mo3 -1.4(6) . . . .
O18 P1 O20 Mo3 178.6(6) 2_775 . . .
O19 P1 O20 Mo3 -50.3(8) . . . .
O19 P1 O20 Mo3 129.7(8) 2_775 . . .
O17 P1 O20 Mo3 -118.6(7) . . . .
O17 P1 O20 Mo3 61.4(7) 2_775 . . .
O18 P1 O20 Mo1 -131.7(8) . . . .
O18 P1 O20 Mo1 48.3(8) 2_775 . . .
O19 P1 O20 Mo1 179.3(5) . . . .
O19 P1 O20 Mo1 -0.7(5) 2_775 . . .
O17 P1 O20 Mo1 111.1(7) . . . .
O17 P1 O20 Mo1 -68.9(7) 2_775 . . .
O19 O18 O20 P1 42.8(5) . . . .
Mo2 O18 O20 P1 114.5(8) . . . .
Mo3 O18 O20 P1 -178.9(5) . . . .
P1 O18 O20 O19 38.1(5) . . . 2_775
O19 O18 O20 O19 80.9(8) . . . 2_775
Mo2 O18 O20 O19 152.6(7) . . . 2_775
Mo3 O18 O20 O19 -140.8(6) . . . 2_775
P1 O18 O20 Mo3 178.9(5) . . . .
O19 O18 O20 Mo3 -138.3(6) . . . .
Mo2 O18 O20 Mo3 -66.6(7) . . . .
P1 O18 O20 Mo1 103.6(9) . . . .
O19 O18 O20 Mo1 146.3(8) . . . .
Mo2 O18 O20 Mo1 -141.9(7) . . . .
Mo3 O18 O20 Mo1 -75.3(8) . . . .
O15 Mo5 O21 Mo6 -119.7(18) . . . 2_775
O22 Mo5 O21 Mo6 -5(2) . . . 2_775
O12 Mo5 O21 Mo6 140.8(19) . . . 2_775
O4 Mo5 O21 Mo6 67(2) . . . 2_775
O17 Mo5 O21 Mo6 36.1(16) . . . 2_775
O15 Mo5 O22 Mo4 121.8(19) . . . 2_775
O21 Mo5 O22 Mo4 8(2) . . . 2_775
O12 Mo5 O22 Mo4 -67(2) . . . 2_775
O4 Mo5 O22 Mo4 -139(2) . . . 2_775
O17 Mo5 O22 Mo4 -36.7(18) . . . 2_775
C1 N1 N2 N3 -0.5(7) . . . .
C1 N1 N2 Cu1 -168.3(5) . . . .
N1 N2 N3 N4 0.7(7) . . . .
Cu1 N2 N3 N4 168.3(4) . . . .
N1 N2 N3 Cu3 -159.8(5) . . . .
Cu1 N2 N3 Cu3 7.8(9) . . . .
N2 N3 N4 C1 -0.6(7) . . . .
Cu3 N3 N4 C1 162.0(5) . . . .
N2 N3 N4 Cu3 168.0(4) . . . 2_774
Cu3 N3 N4 Cu3 -29.3(7) . . . 2_774
C7 N6 N7 N8 0.7(9) . . . .
N6 N7 N8 N9 -0.8(9) . . . .
N6 N7 N8 Cu2 168.5(5) . . . .
N7 N8 N9 C7 0.6(8) . . . .
Cu2 N8 N9 C7 -167.2(5) . . . .
N7 N8 N9 Cu1 177.4(5) . . . .
Cu2 N8 N9 Cu1 9.6(9) . . . .
C13 N11 N12 N13 -1.0(8) . . . .
C13 N11 N12 Cu2 171.9(5) . . . .
N11 N12 N13 N14 0.5(8) . . . .
Cu2 N12 N13 N14 -172.2(5) . . . .
N11 N12 N13 Cu1 169.2(5) . . . .
Cu2 N12 N13 Cu1 -3.5(8) . . . .
N12 N13 N14 C13 0.3(8) . . . .
Cu1 N13 N14 C13 -166.9(5) . . . .
N12 N13 N14 Cu3 -171.7(5) . . . .
Cu1 N13 N14 Cu3 21.1(8) . . . .
N2 N1 C1 N4 0.1(8) . . . .
N2 N1 C1 C2 179.0(6) . . . .
N3 N4 C1 N1 0.3(8) . . . .
Cu3 N4 C1 N1 -165.6(5) 2_774 . . .
N3 N4 C1 C2 -178.6(6) . . . .
Cu3 N4 C1 C2 15.5(11) 2_774 . . .
N1 C1 C2 C4 32.8(11) . . . .
N4 C1 C2 C4 -148.4(7) . . . .
N1 C1 C2 C3 -146.9(7) . . . .
N4 C1 C2 C3 31.8(11) . . . .
C4 C2 C3 C5 4.1(11) . . . .
C1 C2 C3 C5 -176.1(7) . . . .
C3 C2 C4 C6 -3.0(11) . . . .
C1 C2 C4 C6 177.3(7) . . . .
C6 N5 C5 C3 -1.2(11) . . . .
Cu2 N5 C5 C3 167.6(6) 1_445 . . .
C2 C3 C5 N5 -2.1(11) . . . .
C5 N5 C6 C4 2.4(11) . . . .
Cu2 N5 C6 C4 -166.4(6) 1_445 . . .
C2 C4 C6 N5 -0.3(11) . . . .
N7 N6 C7 N9 -0.4(9) . . . .
N7 N6 C7 C8 -177.8(7) . . . .
N8 N9 C7 N6 -0.1(9) . . . .
Cu1 N9 C7 N6 -176.0(6) . . . .
N8 N9 C7 C8 177.0(7) . . . .
Cu1 N9 C7 C8 1.1(13) . . . .
N6 C7 C8 C10 -165.3(8) . . . .
N9 C7 C8 C10 17.8(13) . . . .
N6 C7 C8 C9 15.2(11) . . . .
N9 C7 C8 C9 -161.7(8) . . . .
C10 C8 C9 C11 -1.0(13) . . . .
C7 C8 C9 C11 178.6(8) . . . .
C9 C8 C10 C12 -0.5(12) . . . .
C7 C8 C10 C12 -180.0(8) . . . .
C12 N10 C11 C9 -2.2(14) . . . .
C8 C9 C11 N10 2.3(15) . . . .
C11 N10 C12 C10 0.7(13) . . . .
C8 C10 C12 N10 0.6(13) . . . .
N12 N11 C13 N14 1.2(9) . . . .
N12 N11 C13 C14 -175.7(7) . . . .
N13 N14 C13 N11 -0.9(9) . . . .
Cu3 N14 C13 N11 169.4(5) . . . .
N13 N14 C13 C14 175.6(7) . . . .
Cu3 N14 C13 C14 -14.0(12) . . . .
N11 C13 C14 C15 -31.8(10) . . . .
N14 C13 C14 C15 151.9(8) . . . .
N11 C13 C14 C16 143.4(8) . . . .
N14 C13 C14 C16 -32.9(12) . . . .
C16 C14 C15 C18 -0.7(11) . . . .
C13 C14 C15 C18 174.6(7) . . . .
C15 C14 C16 C17 0.7(12) . . . .
C13 C14 C16 C17 -174.4(7) . . . .
C18 N15 C17 C16 0.3(12) . . . .
C14 C16 C17 N15 -0.5(13) . . . .
C17 N15 C18 C15 -0.3(12) . . . .
C14 C15 C18 N15 0.5(11) . . . .
