#------------------------------------------------------------------------------
#$Date: 2022-02-04 01:06:17 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566271.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_1566271
loop_
_publ_author_name
'Huang, Xianqiang'
'Cui, Yanan'
'Liu, Gang'
'Wang, Haitao'
'Ren, Junyu'
'Zhang, Yalin'
'Shen, Guodong'
'Lv, Lingling'
'Wang, Huai-Wei'
'Chen, Yi-Fa'
_publ_section_title
;
 Imidazole-Dependent Assembly of Copper Polymolybdate Frameworks for
 One-Pot Sulfide Oxidation and C--H Activation
;
_journal_issue                   3
_journal_name_full               'Energy & Fuels'
_journal_page_first              1665
_journal_page_last               1675
_journal_paper_doi               10.1021/acs.energyfuels.1c03886
_journal_volume                  36
_journal_year                    2022
_chemical_formula_sum            'C24 H40 Cu Mo4 N8 O13'
_chemical_formula_weight         1095.94
_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                112.531(3)
_cell_angle_beta                 105.692(2)
_cell_angle_gamma                100.281(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9545(9)
_cell_length_b                   14.0136(13)
_cell_length_c                   14.1643(14)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.952
_cell_measurement_theta_min      3.185
_cell_volume                     1833.7(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9272
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.181
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  0.7181
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_description       block
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6341
_refine_ls_number_restraints     1326
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0606
_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)+(0.1020P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4639
_reflns_number_total             6341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ef1c03886_si_003.cif
_cod_data_source_block           170423h
_cod_database_code               1566271
_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   0.671
_shelx_estimated_absorpt_t_max   0.718
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
Cu2 Cu 0.500000 0.500000 1.000000 0.0384(4) Uani 1 2 d S U P . .
Cu1 Cu 0.500000 1.000000 0.500000 0.0310(4) Uani 1 2 d S U P . .
Mo1 Mo 0.60049(8) 0.71583(6) 0.45963(5) 0.0260(2) Uani 1 1 d . U . . .
Mo2 Mo 0.64522(8) 0.51126(6) 0.74888(5) 0.0253(2) Uani 1 1 d . U . . .
Mo3 Mo 0.37118(7) 0.55235(6) 0.54053(5) 0.0239(2) Uani 1 1 d . U . . .
Mo4 Mo 0.73842(8) 0.72776(6) 0.70643(5) 0.0293(2) Uani 1 1 d . U . . .
N1 N 0.5282(9) 0.6578(6) 1.0510(6) 0.0401(18) Uani 1 1 d . U . . .
N2 N 0.5331(9) 0.8055(6) 1.0322(6) 0.0431(19) Uani 1 1 d . U . . .
N3 N 0.6904(8) 0.5262(6) 1.0887(6) 0.0403(18) Uani 1 1 d . U . . .
N4 N 0.8602(10) 0.5424(7) 1.2225(7) 0.056(2) Uani 1 1 d . U . . .
N5 N 0.3731(8) 0.9708(6) 0.5729(6) 0.0379(17) Uani 1 1 d . U . . .
N6 N 0.2120(9) 0.9815(7) 0.6374(7) 0.046(2) Uani 1 1 d . U . . .
N7 N 0.3526(8) 0.9076(6) 0.3528(6) 0.0336(16) Uani 1 1 d . U . . .
N8 N 0.2053(8) 0.8505(6) 0.1864(6) 0.042(2) Uani 1 1 d . U . . .
O1 O 0.5828(6) 0.8413(5) 0.5171(5) 0.0352(14) Uani 1 1 d . U . . .
O2 O 0.6751(6) 0.7230(5) 0.3704(5) 0.0345(14) Uani 1 1 d . U . . .
O3 O 0.4185(6) 0.6337(4) 0.3637(4) 0.0292(13) Uani 1 1 d . U . . .
O4 O 0.7463(6) 0.7211(5) 0.5696(4) 0.0306(13) Uani 1 1 d . U . . .
O5 O 0.5153(6) 0.6606(5) 0.5747(4) 0.0304(13) Uani 1 1 d . U . . .
O6 O 0.7177(7) 0.8510(5) 0.7647(5) 0.0442(17) Uani 1 1 d . U . . .
O7 O 0.9022(7) 0.7490(5) 0.7734(5) 0.0448(17) Uani 1 1 d . U . . .
O8 O 0.6940(6) 0.5367(5) 0.6054(4) 0.0312(13) Uani 1 1 d . U . . .
O9 O 0.2558(7) 0.6056(6) 0.5778(5) 0.0461(17) Uani 1 1 d . U . . .
O10 O 0.6531(6) 0.6558(5) 0.7750(4) 0.0316(13) Uani 1 1 d . U . . .
O11 O 0.5682(6) 0.4989(5) 0.8356(4) 0.0336(14) Uani 1 1 d . U . . .
O12 O 0.5820(6) 0.5226(5) 0.3863(4) 0.0308(13) Uani 1 1 d . U . . .
O13 O 0.8052(6) 0.5231(5) 0.8138(5) 0.0358(15) Uani 1 1 d . U . . .
C1 C 0.2873(10) 0.7989(7) 0.3111(7) 0.041(2) Uani 1 1 d . U . . .
H1 H 0.303228 0.756072 0.346560 0.049 Uiso 1 1 calc R U . . .
C2 C 0.1952(11) 0.7643(8) 0.2090(8) 0.052(3) Uani 1 1 d . U . . .
H2 H 0.135957 0.694190 0.162864 0.063 Uiso 1 1 calc R U . . .
C3 C 0.3015(10) 0.9358(8) 0.2756(7) 0.041(2) Uani 1 1 d . U . . .
H3 H 0.328569 1.005575 0.282074 0.049 Uiso 1 1 calc R U . . .
C4 C 0.1317(12) 0.8519(9) 0.0831(8) 0.058(3) Uani 1 1 d . U . . .
H4 H 0.157326 0.927228 0.094331 0.069 Uiso 1 1 calc R U . . .
C5 C -0.0152(16) 0.8137(15) 0.0544(11) 0.105(5) Uani 1 1 d . U . . .
H5A H -0.046313 0.735781 0.023706 0.157 Uiso 1 1 calc R U . . .
H5B H -0.059398 0.835519 0.001475 0.157 Uiso 1 1 calc R U . . .
H5C H -0.034795 0.845327 0.119600 0.157 Uiso 1 1 calc R U . . .
C6 C 0.1667(15) 0.7859(13) -0.0071(10) 0.085(4) Uani 1 1 d . U . . .
H6A H 0.133763 0.800720 -0.068431 0.127 Uiso 1 1 calc R U . . .
H6B H 0.127188 0.710172 -0.029062 0.127 Uiso 1 1 calc R U . . .
H6C H 0.262133 0.803441 0.016538 0.127 Uiso 1 1 calc R U . . .
C7 C 0.3542(11) 0.8906(8) 0.6057(8) 0.044(2) Uani 1 1 d . U . . .
H7 H 0.401721 0.841296 0.601582 0.053 Uiso 1 1 calc R U . . .
C8 C 0.2536(12) 0.8956(9) 0.6453(8) 0.049(2) Uani 1 1 d . U . . .
H8 H 0.219520 0.850430 0.672363 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2878(10) 1.0235(8) 0.5927(7) 0.042(2) Uani 1 1 d . U . . .
H9 H 0.280371 1.081804 0.577870 0.050 Uiso 1 1 calc R U . . .
C10 C 0.1148(13) 1.0239(11) 0.6866(11) 0.067(3) Uani 1 1 d . U . . .
H10 H 0.159126 1.048502 0.765669 0.080 Uiso 1 1 calc R U . . .
C11 C -0.0041(14) 0.9325(12) 0.6522(12) 0.086(4) Uani 1 1 d . U . . .
H11A H -0.067651 0.959682 0.680605 0.129 Uiso 1 1 calc R U . . .
H11B H 0.021352 0.883579 0.680228 0.129 Uiso 1 1 calc R U . . .
H11C H -0.043619 0.894337 0.573192 0.129 Uiso 1 1 calc R U . . .
C12 C 0.0995(15) 1.1185(12) 0.6790(12) 0.084(4) Uani 1 1 d . U . . .
H12A H 0.021715 1.131135 0.693532 0.126 Uiso 1 1 calc R U . . .
H12B H 0.089334 1.109307 0.606236 0.126 Uiso 1 1 calc R U . . .
H12C H 0.177096 1.179597 0.731969 0.126 Uiso 1 1 calc R U . . .
C13 C 0.5149(11) 0.7318(8) 1.1402(7) 0.042(2) Uani 1 1 d . U . . .
H13 H 0.504378 0.720447 1.198452 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5196(11) 0.8252(8) 1.1308(7) 0.043(2) Uani 1 1 d . U . . .
H14 H 0.514552 0.889306 1.180955 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5400(11) 0.7060(8) 0.9889(8) 0.044(2) Uani 1 1 d . U . . .
H15 H 0.551728 0.673673 0.922578 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5423(13) 0.8825(8) 0.9868(8) 0.051(2) Uani 1 1 d . U . . .
H16 H 0.508199 0.939979 1.024494 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6851(15) 0.9342(11) 1.0076(10) 0.075(4) Uani 1 1 d . U . . .
H17A H 0.729458 0.879865 0.994756 0.113 Uiso 1 1 calc R U . . .
H17B H 0.728958 0.989795 1.082519 0.113 Uiso 1 1 calc R U . . .
H17C H 0.688532 0.965989 0.958804 0.113 Uiso 1 1 calc R U . . .
C18 C 0.4565(14) 0.8269(10) 0.8653(9) 0.066(3) Uani 1 1 d . U . . .
H18A H 0.365863 0.794629 0.854893 0.098 Uiso 1 1 calc R U . . .
H18B H 0.489518 0.771191 0.826455 0.098 Uiso 1 1 calc R U . . .
H18C H 0.459696 0.879494 0.837470 0.098 Uiso 1 1 calc R U . . .
C19 C 0.7913(11) 0.5172(9) 1.0526(8) 0.048(2) Uani 1 1 d . U . . .
H19 H 0.788591 0.507126 0.983166 0.058 Uiso 1 1 calc R U . . .
C20 C 0.8992(12) 0.5255(10) 1.1358(9) 0.060(3) Uani 1 1 d . U . . .
H20 H 0.981838 0.520499 1.133126 0.071 Uiso 1 1 calc R U . . .
C21 C 0.7363(11) 0.5413(9) 1.1912(8) 0.051(2) Uani 1 1 d . U . . .
H21 H 0.686317 0.550129 1.235771 0.061 Uiso 1 1 calc R U . . .
C22 C 1.042(2) 0.6519(15) 1.3960(19) 0.070(7) Uani 0.55(2) 1 d D U P A 1
H22A H 1.091233 0.660782 1.467778 0.105 Uiso 0.55(2) 1 calc R U P A 1
H22B H 1.012077 0.713823 1.403402 0.105 Uiso 0.55(2) 1 calc R U P A 1
H22C H 1.098340 0.645805 1.354096 0.105 Uiso 0.55(2) 1 calc R U P A 1
C23 C 0.9208(17) 0.5486(14) 1.3369(15) 0.043(4) Uani 0.55(2) 1 d D U P A 1
H23 H 0.857594 0.553426 1.374714 0.052 Uiso 0.55(2) 1 calc R U P A 1
C24 C 0.959(4) 0.4448(16) 1.314(3) 0.054(7) Uani 0.55(2) 1 d D U P A 1
H24A H 1.001125 0.443928 1.382625 0.080 Uiso 0.55(2) 1 calc R U P A 1
H24B H 1.019950 0.442581 1.276322 0.080 Uiso 0.55(2) 1 calc R U P A 1
H24C H 0.880154 0.382438 1.269274 0.080 Uiso 0.55(2) 1 calc R U P A 1
C22' C 0.965(3) 0.648(2) 1.4210(18) 0.070(7) Uani 0.45(2) 1 d D U P A 2
H22D H 0.989703 0.717707 1.422127 0.104 Uiso 0.45(2) 1 calc R U P A 2
H22E H 1.024671 0.650578 1.486425 0.104 Uiso 0.45(2) 1 calc R U P A 2
H22F H 0.875146 0.629704 1.418274 0.104 Uiso 0.45(2) 1 calc R U P A 2
C23' C 0.975(3) 0.561(2) 1.3196(17) 0.054(5) Uani 0.45(2) 1 d D U P A 2
H23' H 1.057710 0.591219 1.311911 0.065 Uiso 0.45(2) 1 calc R U P A 2
C24' C 0.979(5) 0.457(2) 1.329(4) 0.059(9) Uani 0.45(2) 1 d D U P A 2
H24D H 0.898864 0.427157 1.337857 0.089 Uiso 0.45(2) 1 calc R U P A 2
H24E H 1.055327 0.473260 1.392225 0.089 Uiso 0.45(2) 1 calc R U P A 2
H24F H 0.984505 0.405130 1.263971 0.089 Uiso 0.45(2) 1 calc R U P A 2
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'
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'
Mo Mo -1.6832 0.6857 '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'
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
_geom_angle_publ_flag
N1 Cu2 N1 180.0 2_667 . ?
N1 Cu2 N3 92.3(3) 2_667 2_667 ?
N1 Cu2 N3 87.7(3) . 2_667 ?
N1 Cu2 N3 87.7(3) 2_667 . ?
N1 Cu2 N3 92.3(3) . . ?
N3 Cu2 N3 180.0(5) 2_667 . ?
N1 Cu2 O11 92.8(3) 2_667 . ?
N1 Cu2 O11 87.2(3) . . ?
N3 Cu2 O11 89.8(3) 2_667 . ?
N3 Cu2 O11 90.2(3) . . ?
N7 Cu1 N7 180.0 . 2_676 ?
N7 Cu1 N5 89.5(3) . . ?
N7 Cu1 N5 90.5(3) 2_676 . ?
N7 Cu1 N5 90.5(3) . 2_676 ?
N7 Cu1 N5 89.5(3) 2_676 2_676 ?
N5 Cu1 N5 180.0 . 2_676 ?
N7 Cu1 O1 96.1(2) . . ?
N7 Cu1 O1 83.9(2) 2_676 . ?
N5 Cu1 O1 88.2(3) . . ?
N5 Cu1 O1 91.8(3) 2_676 . ?
O2 Mo1 O1 103.8(3) . . ?
O2 Mo1 O4 99.3(3) . . ?
O1 Mo1 O4 103.7(3) . . ?
O2 Mo1 O3 102.6(3) . . ?
O1 Mo1 O3 99.1(3) . . ?
O4 Mo1 O3 143.4(2) . . ?
O2 Mo1 O5 163.6(3) . . ?
O1 Mo1 O5 92.2(3) . . ?
O4 Mo1 O5 72.7(2) . . ?
O3 Mo1 O5 78.3(2) . . ?
O2 Mo1 O12 87.7(2) . . ?
O1 Mo1 O12 167.1(3) . . ?
O4 Mo1 O12 79.8(2) . . ?
O3 Mo1 O12 72.3(2) . . ?
O5 Mo1 O12 76.9(2) . . ?
O13 Mo2 O11 103.8(3) . . ?
O13 Mo2 O3 101.3(3) . 2_666 ?
O11 Mo2 O3 101.2(3) . 2_666 ?
O13 Mo2 O10 103.4(3) . . ?
O11 Mo2 O10 99.5(3) . . ?
O3 Mo2 O10 142.7(2) 2_666 . ?
O13 Mo2 O8 92.4(3) . . ?
O11 Mo2 O8 163.4(2) . . ?
O3 Mo2 O8 78.9(2) 2_666 . ?
O10 Mo2 O8 72.7(2) . . ?
O9 Mo3 O12 109.3(3) . 2_666 ?
O9 Mo3 O5 109.1(3) . . ?
O12 Mo3 O5 109.1(3) 2_666 . ?
O9 Mo3 O8 110.6(3) . 2_666 ?
O12 Mo3 O8 109.4(3) 2_666 2_666 ?
O5 Mo3 O8 109.3(3) . 2_666 ?
O6 Mo4 O7 104.4(3) . . ?
O6 Mo4 O4 101.2(3) . . ?
O7 Mo4 O4 99.0(3) . . ?
O6 Mo4 O10 99.4(3) . . ?
O7 Mo4 O10 101.6(3) . . ?
O4 Mo4 O10 146.0(2) . . ?
O6 Mo4 O8 162.2(3) . . ?
O7 Mo4 O8 92.7(3) . . ?
O4 Mo4 O8 80.6(2) . . ?
O10 Mo4 O8 71.8(2) . . ?
O6 Mo4 O5 89.0(3) . . ?
O7 Mo4 O5 165.0(3) . . ?
O4 Mo4 O5 71.5(2) . . ?
O10 Mo4 O5 82.2(2) . . ?
O8 Mo4 O5 74.64(19) . . ?
C15 N1 C13 106.0(8) . . ?
C15 N1 Cu2 123.0(6) . . ?
C13 N1 Cu2 129.9(7) . . ?
C15 N2 C14 107.2(8) . . ?
C15 N2 C16 127.0(8) . . ?
C14 N2 C16 125.8(8) . . ?
C21 N3 C19 106.3(8) . . ?
C21 N3 Cu2 125.7(8) . . ?
C19 N3 Cu2 127.4(6) . . ?
C21 N4 C20 107.5(9) . . ?
C21 N4 C23' 142.9(14) . . ?
C20 N4 C23' 109.5(14) . . ?
C21 N4 C23 116.7(12) . . ?
C20 N4 C23 135.3(11) . . ?
C9 N5 C7 107.5(9) . . ?
C9 N5 Cu1 125.0(6) . . ?
C7 N5 Cu1 127.4(7) . . ?
C9 N6 C8 106.5(9) . . ?
C9 N6 C10 129.5(9) . . ?
C8 N6 C10 123.4(9) . . ?
C3 N7 C1 106.3(7) . . ?
C3 N7 Cu1 128.3(6) . . ?
C1 N7 Cu1 125.4(6) . . ?
C3 N8 C2 106.6(7) . . ?
C3 N8 C4 125.5(8) . . ?
C2 N8 C4 127.9(8) . . ?
Mo1 O1 Cu1 151.3(3) . . ?
Mo2 O3 Mo1 126.6(3) 2_666 . ?
Mo1 O4 Mo4 122.6(3) . . ?
Mo3 O5 Mo1 130.6(3) . . ?
Mo3 O5 Mo4 132.5(3) . . ?
Mo1 O5 Mo4 88.8(2) . . ?
Mo3 O8 Mo2 130.2(3) 2_666 . ?
Mo3 O8 Mo4 131.5(3) 2_666 . ?
Mo2 O8 Mo4 89.7(2) . . ?
Mo2 O10 Mo4 122.1(3) . . ?
Mo2 O11 Cu2 168.1(3) . . ?
Mo3 O12 Mo1 128.8(3) 2_666 . ?
C2 C1 N7 108.3(8) . . ?
C2 C1 H1 125.8 . . ?
N7 C1 H1 125.8 . . ?
N8 C2 C1 107.7(8) . . ?
N8 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
N7 C3 N8 111.2(8) . . ?
N7 C3 H3 124.4 . . ?
N8 C3 H3 124.4 . . ?
C6 C4 N8 111.1(10) . . ?
C6 C4 C5 110.3(10) . . ?
N8 C4 C5 111.0(11) . . ?
C6 C4 H4 108.1 . . ?
N8 C4 H4 108.1 . . ?
C5 C4 H4 108.1 . . ?
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 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N5 108.3(9) . . ?
C8 C7 H7 125.8 . . ?
N5 C7 H7 125.8 . . ?
C7 C8 N6 106.7(10) . . ?
C7 C8 H8 126.7 . . ?
N6 C8 H8 126.7 . . ?
N5 C9 N6 111.0(9) . . ?
N5 C9 H9 124.5 . . ?
N6 C9 H9 124.5 . . ?
C12 C10 C11 119.7(14) . . ?
C12 C10 N6 113.1(11) . . ?
C11 C10 N6 109.4(11) . . ?
C12 C10 H10 104.3 . . ?
C11 C10 H10 104.3 . . ?
N6 C10 H10 104.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 109.0(9) . . ?
C14 C13 H13 125.5 . . ?
N1 C13 H13 125.5 . . ?
C13 C14 N2 106.0(8) . . ?
C13 C14 H14 127.0 . . ?
N2 C14 H14 127.0 . . ?
N1 C15 N2 111.8(8) . . ?
N1 C15 H15 124.1 . . ?
N2 C15 H15 124.1 . . ?
N2 C16 C17 110.3(9) . . ?
N2 C16 C18 110.5(9) . . ?
C17 C16 C18 111.6(10) . . ?
N2 C16 H16 108.1 . . ?
C17 C16 H16 108.1 . . ?
C18 C16 H16 108.1 . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 108.5(10) . . ?
N3 C19 H19 125.8 . . ?
C20 C19 H19 125.8 . . ?
N4 C20 C19 105.8(11) . . ?
N4 C20 H20 127.1 . . ?
C19 C20 H20 127.1 . . ?
N4 C21 N3 111.9(10) . . ?
N4 C21 H21 124.1 . . ?
N3 C21 H21 124.1 . . ?
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 . . ?
C24 C23 C22 113.1(14) . . ?
C24 C23 N4 104(2) . . ?
C22 C23 N4 102.6(15) . . ?
C24 C23 H23 112.0 . . ?
C22 C23 H23 112.0 . . ?
N4 C23 H23 112.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23' C22' H22D 109.5 . . ?
C23' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C23' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
N4 C23' C24' 113(3) . . ?
N4 C23' C22' 107.0(19) . . ?
C24' C23' C22' 112.3(15) . . ?
N4 C23' H23' 108.3 . . ?
C24' C23' H23' 108.3 . . ?
C22' C23' H23' 108.3 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 N1 1.980(8) 2_667 ?
Cu2 N1 1.980(8) . ?
Cu2 N3 2.004(8) 2_667 ?
Cu2 N3 2.004(8) . ?
Cu2 O11 2.627(6) . ?
Cu1 N7 1.998(7) . ?
Cu1 N7 1.998(7) 2_676 ?
Cu1 N5 2.016(8) . ?
Cu1 N5 2.016(8) 2_676 ?
Cu1 O1 2.615(6) . ?
Mo1 O2 1.703(6) . ?
Mo1 O1 1.704(6) . ?
Mo1 O4 1.873(5) . ?
Mo1 O3 1.914(6) . ?
Mo1 O5 2.379(6) . ?
Mo1 O12 2.447(6) . ?
Mo2 O13 1.688(6) . ?
Mo2 O11 1.709(6) . ?
Mo2 O3 1.888(5) 2_666 ?
Mo2 O10 1.896(6) . ?
Mo2 O8 2.370(6) . ?
Mo3 O9 1.682(7) . ?
Mo3 O12 1.783(5) 2_666 ?
Mo3 O5 1.788(6) . ?
Mo3 O8 1.802(6) 2_666 ?
Mo4 O6 1.692(6) . ?
Mo4 O7 1.697(6) . ?
Mo4 O4 1.931(5) . ?
Mo4 O10 1.933(6) . ?
Mo4 O8 2.382(6) . ?
Mo4 O5 2.389(6) . ?
N1 C15 1.315(12) . ?
N1 C13 1.358(12) . ?
N2 C15 1.317(11) . ?
N2 C14 1.371(12) . ?
N2 C16 1.454(12) . ?
N3 C21 1.318(11) . ?
N3 C19 1.343(14) . ?
N4 C21 1.304(14) . ?
N4 C20 1.359(15) . ?
N4 C23' 1.49(3) . ?
N4 C23 1.54(2) . ?
N5 C9 1.314(13) . ?
N5 C7 1.376(12) . ?
N6 C9 1.354(13) . ?
N6 C8 1.393(13) . ?
N6 C10 1.511(16) . ?
N7 C3 1.321(10) . ?
N7 C1 1.369(12) . ?
N8 C3 1.345(11) . ?
N8 C2 1.357(13) . ?
N8 C4 1.476(11) . ?
C1 C2 1.357(12) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C6 1.456(18) . ?
C4 C5 1.489(19) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.366(16) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C12 1.405(18) . ?
C10 C11 1.469(17) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.359(13) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.497(18) . ?
C16 C18 1.512(14) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.375(13) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.530(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.526(10) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22' C23' 1.530(10) . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C23' C24' 1.528(10) . ?
C23' H23' 0.9800 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9 H9 O2 0.93 2.46 3.319(12) 153.4 2_676 yes
C9 H9 O1 0.93 2.62 3.242(11) 125.2 2_676 yes
C7 H7 O1 0.93 2.58 3.159(13) 120.9 . yes
C6 H6A O7 0.96 2.65 3.419(14) 137.7 1_454 yes
C3 H3 O6 0.93 2.44 3.280(11) 150.8 2_676 yes
C3 H3 O1 0.93 2.59 3.087(10) 113.7 2_676 yes
C1 H1 O3 0.93 2.35 3.149(10) 143.8 . yes
C1 H1 O3 0.93 2.35 3.149(10) 143.8 . yes
C3 H3 O1 0.93 2.59 3.087(10) 113.7 2_676 yes
C3 H3 O6 0.93 2.44 3.280(11) 150.8 2_676 yes
C6 H6A O7 0.96 2.65 3.419(14) 137.7 1_454 yes
C7 H7 O1 0.93 2.58 3.159(13) 120.9 . yes
C9 H9 O1 0.93 2.62 3.242(11) 125.2 2_676 yes
C9 H9 O2 0.93 2.46 3.319(12) 153.4 2_676 yes
