#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:28:02 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/94/7249424.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_7249424
loop_
_publ_author_name
'Gong, Yuan'
'Liu, Tao'
'Tian, Aixiang'
'Ying, Jun'
'Yang, Mengle'
_publ_section_title
;
 A series of polyoxometalate compounds: syntheses, characterization,
 electrochemical sensing and photocatalytic properties
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              6155
_journal_page_last               6160
_journal_paper_doi               10.1039/D4CE00897A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C26 H32 Cu2 Mo4 N8 O15, H2 O'
_chemical_formula_sum            'C26 H34 Cu2 Mo4 N8 O16'
_chemical_formula_weight         1225.45
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                95.939(2)
_cell_angle_beta                 109.007(2)
_cell_angle_gamma                112.422(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7451(7)
_cell_length_b                   12.7628(8)
_cell_length_c                   13.4678(7)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.73
_cell_volume                     1848.57(19)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52521
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.730
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.527
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5895
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1341 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.7905.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8814
_refine_ls_number_restraints     203
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0452
_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)+(0.0361P)²+6.7241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5765
_reflns_number_total             8814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00897a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7249423--7249426.cif.'
_cod_original_cell_volume        1848.57(18)
_cod_database_code               7249424
_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
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0005
3. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Free rotating group:
 O17(H17C,H17D)
4.b Ternary CH refined with riding coordinates:
 C15(H15), C9(H9)
4.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C17(H17A,H17B), C19(H19A,H19B), C5(H5A,H5B),
 C21(H21A,H21B), C11(H11A,H11B), C23(H23A,H23B), C3(H3A,H3B), C25(H25A,H25B)
4.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C12(H12), C16(H16), C24(H24), C26(H26), C13(H13), C7(H7),
 C2(H2)
;
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.56810(4) 0.14097(4) 0.58716(4) 0.02846(12) Uani 1 1 d . U . . .
Mo4 Mo 0.44304(4) 0.11566(4) 0.33114(4) 0.03156(12) Uani 1 1 d . U . . .
Mo2 Mo 0.75038(4) 0.03506(4) 0.55470(4) 0.03139(12) Uani 1 1 d . U . . .
Mo3 Mo 0.62560(5) 0.00684(5) 0.29419(4) 0.03545(13) Uani 1 1 d . U . . .
Cu1 Cu 0.96465(7) 0.35250(7) 0.68551(6) 0.03661(18) Uani 1 1 d . U . . .
Cu2 Cu 0.94992(8) 0.84241(8) 0.18099(7) 0.0484(2) Uani 1 1 d . U . . .
O1 O 0.6760(3) 0.0710(3) 0.6549(3) 0.0312(5) Uani 1 1 d . U . . .
O4 O 0.7217(4) -0.0362(4) 0.4121(3) 0.0375(6) Uani 1 1 d . U . . .
O6 O 0.4214(3) 0.1328(3) 0.4719(3) 0.0310(6) Uani 1 1 d . U . . .
O8 O 0.4785(4) 0.0294(4) 0.2336(3) 0.0374(7) Uani 1 1 d . U . . .
O10 O 0.5727(3) 0.0518(3) 0.4455(3) 0.0310(5) Uani 1 1 d . U . . .
O12 O 0.5229(3) 0.1614(3) 0.6942(3) 0.0350(7) Uani 1 1 d . U . . .
O14 O 0.8413(3) 0.1774(4) 0.5650(4) 0.0391(6) Uani 1 1 d . U . . .
O16 O 0.8493(4) -0.0102(4) 0.6354(4) 0.0436(8) Uani 1 1 d . U . . .
O2 O 0.6737(3) 0.2761(3) 0.5993(3) 0.0343(5) Uani 1 1 d . U . . .
O9 O 0.5517(4) 0.2542(4) 0.3565(3) 0.0408(7) Uani 1 1 d . U . . .
O5 O 0.6231(4) -0.0748(4) 0.1850(4) 0.0500(9) Uani 1 1 d . U . . .
O11 O 0.3100(4) 0.1137(4) 0.2467(3) 0.0440(8) Uani 1 1 d . U . . .
N1 N 0.8930(4) 0.6822(4) 0.3160(4) 0.0322(9) Uani 1 1 d . U . . .
N4 N 0.8033(4) 1.2468(4) -0.0995(4) 0.0348(9) Uani 1 1 d . U . . .
N6 N 0.8550(4) 0.7544(4) 0.2590(4) 0.0377(10) Uani 1 1 d . U . . .
O3 O 0.7330(4) 0.1446(4) 0.3154(4) 0.0479(8) Uani 1 1 d . U . . .
N8 N 0.9186(4) 1.3067(4) -0.1912(4) 0.0359(10) Uani 1 1 d . U . . .
N2 N 0.7482(5) 0.6996(4) 0.3581(4) 0.0365(9) Uani 1 1 d . U . . .
N5 N 0.9529(4) 1.2309(4) -0.1362(4) 0.0363(10) Uani 1 1 d . U . . .
N3 N 0.9247(4) 0.9693(5) 0.1209(4) 0.0392(11) Uani 1 1 d . U . . .
N7 N 0.9144(4) 0.4542(4) 0.5977(4) 0.0334(8) Uani 1 1 d . U . . .
C1 C 0.8289(5) 0.6513(5) 0.3761(5) 0.0315(9) Uani 1 1 d . U . . .
C4 C 0.8942(5) 1.1208(5) -0.0081(5) 0.0317(10) Uani 1 1 d . U . . .
C6 C 0.8830(5) 1.1973(5) -0.0817(5) 0.0348(11) Uani 1 1 d . U . . .
C8 C 1.0096(5) 1.1470(6) 0.0704(5) 0.0397(13) Uani 1 1 d . U . . .
H8 H 1.078285 1.215866 0.080921 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8311(5) 1.3144(5) -0.1664(5) 0.0359(11) Uani 1 1 d . U . . .
H10 H 0.792443 1.360830 -0.191629 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7685(6) 0.7627(5) 0.2862(5) 0.0400(12) Uani 1 1 d . U . . .
H12 H 0.726611 0.806147 0.259545 0.048 Uiso 1 1 calc R U . . .
C14 C 0.8496(5) 0.5824(5) 0.4531(5) 0.0306(9) Uani 1 1 d . U . . .
C16 C 0.8036(6) 0.4633(5) 0.4203(5) 0.0386(12) Uani 1 1 d . U . . .
H16 H 0.749555 0.423283 0.348597 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8374(6) 0.4019(6) 0.4936(5) 0.0408(13) Uani 1 1 d . U . . .
H18 H 0.800(6) 0.311(6) 0.473(5) 0.049 Uiso 1 1 d . U . . .
C20 C 0.7055(6) 1.2294(6) -0.0593(5) 0.0403(11) Uani 1 1 d . U . . .
H20A H 0.654724 1.145836 -0.074430 0.048 Uiso 1 1 calc R U . . .
H20B H 0.653066 1.262532 -0.099123 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6481(6) 0.6766(6) 0.3973(6) 0.0433(10) Uani 1 1 d . U . . .
H22A H 0.616736 0.734411 0.384532 0.052 Uiso 1 1 calc R U . . .
H22B H 0.681421 0.685246 0.475097 0.052 Uiso 1 1 calc R U . . .
C24 C 0.8128(5) 0.9491(6) 0.0506(5) 0.0396(13) Uani 1 1 d . U . . .
H24 H 0.744626 0.882832 0.045571 0.048 Uiso 1 1 calc R U . . .
C26 C 0.7936(5) 1.0219(5) -0.0148(5) 0.0378(12) Uani 1 1 d . U . . .
H26 H 0.714239 1.004619 -0.062819 0.045 Uiso 1 1 calc R U . . .
C13 C 1.0210(5) 1.0694(6) 0.1324(5) 0.0395(13) Uani 1 1 d . U . . .
H13 H 1.098575 1.087166 0.184349 0.047 Uiso 1 1 calc R U . . .
C7 C 0.9269(6) 0.6375(6) 0.5618(5) 0.0446(14) Uani 1 1 d . U . . .
H7 H 0.958556 0.718268 0.588016 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5423(6) 0.5544(6) 0.3413(6) 0.0466(12) Uani 1 1 d . U . . .
H15 H 0.571137 0.496618 0.364994 0.056 Uiso 1 1 calc R U . . .
O13 O 0.2846(5) 0.4066(6) 0.1998(7) 0.103(2) Uani 1 1 d . U . . .
C2 C 0.9559(6) 0.5703(6) 0.6301(5) 0.0467(15) Uani 1 1 d . U . . .
H2 H 1.007267 0.607970 0.702920 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4931(7) 0.5266(7) 0.2186(6) 0.0659(18) Uani 1 1 d . U . . .
H17A H 0.470945 0.587101 0.194429 0.079 Uiso 1 1 calc R U . . .
H17B H 0.557009 0.525852 0.194871 0.079 Uiso 1 1 calc R U . . .
C9 C 0.7524(8) 1.2840(7) 0.0612(6) 0.0598(15) Uani 1 1 d . U . . .
H9 H 0.811977 1.256459 0.100491 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4350(7) 0.5417(7) 0.3737(7) 0.0672(17) Uani 1 1 d . U . . .
H19A H 0.461047 0.549462 0.451357 0.081 Uiso 1 1 calc R U . . .
H19B H 0.411699 0.604097 0.358016 0.081 Uiso 1 1 calc R U . . .
C5 C 0.3819(8) 0.4097(9) 0.1684(8) 0.086(2) Uani 1 1 d . U . . .
H5A H 0.352854 0.393257 0.089855 0.104 Uiso 1 1 calc R U . . .
H5B H 0.405006 0.348968 0.190647 0.104 Uiso 1 1 calc R U . . .
C21 C 0.3248(8) 0.4247(9) 0.3135(9) 0.093(3) Uani 1 1 d . U . . .
H21A H 0.346290 0.362630 0.334073 0.112 Uiso 1 1 calc R U . . .
H21B H 0.257594 0.420380 0.334470 0.112 Uiso 1 1 calc R U . . .
C11 C 0.8141(8) 1.4135(8) 0.0917(7) 0.0749(18) Uani 1 1 d . U . . .
H11A H 0.859803 1.441618 0.169933 0.090 Uiso 1 1 calc R U . . .
H11B H 0.873075 1.439861 0.058166 0.090 Uiso 1 1 calc R U . . .
O7 O 0.6392(9) 1.4283(10) 0.1024(9) 0.154(3) Uani 1 1 d . U . . .
C23 C 0.7282(12) 1.4644(9) 0.0590(9) 0.109(3) Uani 1 1 d . U . . .
H23A H 0.773755 1.549263 0.082640 0.131 Uiso 1 1 calc R U . . .
H23B H 0.687667 1.441917 -0.019768 0.131 Uiso 1 1 calc R U . . .
C3 C 0.6423(11) 1.2422(10) 0.0989(8) 0.107(2) Uani 1 1 d . U . . .
H3A H 0.590432 1.158768 0.065974 0.128 Uiso 1 1 calc R U . . .
H3B H 0.674642 1.254548 0.177208 0.128 Uiso 1 1 calc R U . . .
C25 C 0.5669(13) 1.3068(15) 0.0677(14) 0.157(4) Uani 1 1 d . U . . .
H25A H 0.523116 1.283616 -0.010732 0.189 Uiso 1 1 calc R U . . .
H25B H 0.505834 1.285730 0.099447 0.189 Uiso 1 1 calc R U . . .
O17 O 1.0024(12) -0.0936(9) 0.5702(17) 0.213(6) Uani 1 1 d G . . . .
H17C H 0.967677 -0.055117 0.589919 0.320 Uiso 1 1 d G U . . .
H17D H 1.075649 -0.042424 0.585640 0.320 Uiso 1 1 d G 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'
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
_geom_angle_publ_flag
Mo4 Mo1 Mo2 92.269(18) . . ?
O1 Mo1 Mo4 126.05(11) . . ?
O1 Mo1 Mo2 35.74(11) . . ?
O1 Mo1 O6 151.37(16) . . ?
O1 Mo1 O10 79.82(15) . . ?
O1 Mo1 O10 78.12(14) . 2_656 ?
O6 Mo1 Mo4 36.28(11) . . ?
O6 Mo1 Mo2 125.99(11) . . ?
O6 Mo1 O10 78.65(14) . . ?
O6 Mo1 O10 78.65(14) . 2_656 ?
O10 Mo1 Mo4 46.24(9) . . ?
O10 Mo1 Mo4 87.55(9) 2_656 . ?
O10 Mo1 Mo2 86.08(9) 2_656 . ?
O10 Mo1 Mo2 47.37(9) . . ?
O10 Mo1 O10 76.45(16) . 2_656 ?
O12 Mo1 Mo4 132.66(12) . . ?
O12 Mo1 Mo2 132.62(12) . . ?
O12 Mo1 O1 96.88(17) . . ?
O12 Mo1 O6 96.42(17) . . ?
O12 Mo1 O10 158.84(17) . . ?
O12 Mo1 O10 82.41(16) . 2_656 ?
O2 Mo1 Mo4 88.24(13) . . ?
O2 Mo1 Mo2 89.40(13) . . ?
O2 Mo1 O1 100.65(17) . . ?
O2 Mo1 O6 100.59(17) . . ?
O2 Mo1 O10 173.69(17) . 2_656 ?
O2 Mo1 O10 97.25(17) . . ?
O2 Mo1 O12 103.89(19) . . ?
O1 Mo4 Mo1 78.20(9) 2_656 . ?
O6 Mo4 Mo1 35.38(10) . . ?
O6 Mo4 O1 70.84(14) . 2_656 ?
O6 Mo4 O10 73.71(13) . . ?
O8 Mo4 Mo1 118.77(11) . . ?
O8 Mo4 O1 83.77(15) . 2_656 ?
O8 Mo4 O6 146.07(16) . . ?
O8 Mo4 O10 76.89(15) . . ?
O10 Mo4 Mo1 41.90(9) . . ?
O10 Mo4 O1 70.66(13) . 2_656 ?
O9 Mo4 Mo1 86.46(14) . . ?
O9 Mo4 O1 164.51(16) . 2_656 ?
O9 Mo4 O6 97.75(18) . . ?
O9 Mo4 O8 102.05(19) . . ?
O9 Mo4 O10 96.45(17) . . ?
O9 Mo4 O11 104.4(2) . . ?
O11 Mo4 Mo1 135.19(15) . . ?
O11 Mo4 O1 88.22(17) . 2_656 ?
O11 Mo4 O6 99.82(18) . . ?
O11 Mo4 O8 101.54(19) . . ?
O11 Mo4 O10 158.88(18) . . ?
O1 Mo2 Mo1 34.91(10) . . ?
O1 Mo2 O6 72.33(14) . 2_656 ?
O1 Mo2 O10 73.80(14) . . ?
O4 Mo2 Mo1 118.76(11) . . ?
O4 Mo2 O1 146.49(16) . . ?
O4 Mo2 O6 83.30(16) . 2_656 ?
O4 Mo2 O10 76.89(14) . . ?
O6 Mo2 Mo1 78.63(9) 2_656 . ?
O6 Mo2 O10 71.49(13) 2_656 . ?
O10 Mo2 Mo1 41.88(9) . . ?
O14 Mo2 Mo1 82.93(13) . . ?
O14 Mo2 O1 95.94(18) . . ?
O14 Mo2 O4 100.2(2) . . ?
O14 Mo2 O6 160.49(16) . 2_656 ?
O14 Mo2 O10 90.49(16) . . ?
O16 Mo2 Mo1 135.12(15) . . ?
O16 Mo2 O1 100.43(18) . . ?
O16 Mo2 O4 103.67(19) . . ?
O16 Mo2 O6 93.29(17) . 2_656 ?
O16 Mo2 O10 164.68(18) . . ?
O16 Mo2 O14 104.3(2) . . ?
O4 Mo3 O10 74.65(14) . . ?
O4 Mo3 O12 77.21(15) . 2_656 ?
O8 Mo3 O4 145.33(17) . . ?
O8 Mo3 O10 73.82(14) . . ?
O8 Mo3 O12 78.63(15) . 2_656 ?
O12 Mo3 O10 69.63(13) 2_656 . ?
O5 Mo3 O4 101.1(2) . . ?
O5 Mo3 O8 102.93(19) . . ?
O5 Mo3 O10 158.55(19) . . ?
O5 Mo3 O12 88.93(19) . 2_656 ?
O3 Mo3 O4 98.16(19) . . ?
O3 Mo3 O8 98.98(19) . . ?
O3 Mo3 O10 95.78(18) . . ?
O3 Mo3 O12 165.36(19) . 2_656 ?
O3 Mo3 O5 105.6(2) . . ?
N1 Cu1 O14 85.94(17) 2_766 . ?
N8 Cu1 O14 96.27(18) 1_546 . ?
N8 Cu1 N1 110.80(18) 1_546 2_766 ?
N7 Cu1 O14 99.60(18) . . ?
N7 Cu1 N1 120.95(18) . 2_766 ?
N7 Cu1 N8 126.6(2) . 1_546 ?
N6 Cu2 N5 114.1(2) . 2_775 ?
N6 Cu2 N3 123.7(2) . . ?
N3 Cu2 N5 120.7(2) . 2_775 ?
Mo1 O1 Mo4 109.79(16) . 2_656 ?
Mo1 O1 Mo2 109.35(17) . . ?
Mo2 O1 Mo4 102.97(16) . 2_656 ?
Mo2 O4 Mo3 116.9(2) . . ?
Mo1 O6 Mo4 108.34(17) . . ?
Mo1 O6 Mo2 110.63(16) . 2_656 ?
Mo4 O6 Mo2 104.65(16) . 2_656 ?
Mo4 O8 Mo3 117.0(2) . . ?
Mo1 O10 Mo1 103.55(16) . 2_656 ?
Mo1 O10 Mo4 91.86(13) . . ?
Mo1 O10 Mo4 99.07(13) 2_656 . ?
Mo1 O10 Mo2 96.87(13) 2_656 . ?
Mo1 O10 Mo2 90.75(13) . . ?
Mo1 O10 Mo3 163.32(19) . . ?
Mo1 O10 Mo3 93.06(13) 2_656 . ?
Mo4 O10 Mo2 162.76(18) . . ?
Mo4 O10 Mo3 86.89(12) . . ?
Mo2 O10 Mo3 85.74(12) . . ?
Mo1 O12 Mo3 114.89(19) . 2_656 ?
Mo2 O14 Cu1 142.2(2) . . ?
N6 N1 Cu1 124.0(3) . 2_766 ?
C1 N1 Cu1 127.8(4) . 2_766 ?
C1 N1 N6 107.9(4) . . ?
C6 N4 C20 128.9(5) . . ?
C10 N4 C6 104.5(5) . . ?
C10 N4 C20 126.6(5) . . ?
N1 N6 Cu2 120.1(4) . . ?
C12 N6 Cu2 132.4(4) . . ?
C12 N6 N1 106.4(5) . . ?
N5 N8 Cu1 123.4(4) . 1_564 ?
C10 N8 Cu1 127.9(4) . 1_564 ?
C10 N8 N5 106.6(5) . . ?
C1 N2 C22 127.6(5) . . ?
C12 N2 C1 105.7(5) . . ?
C12 N2 C22 126.3(5) . . ?
N8 N5 Cu2 120.4(4) . 2_775 ?
C6 N5 Cu2 129.9(4) . 2_775 ?
C6 N5 N8 106.8(5) . . ?
C24 N3 Cu2 120.1(4) . . ?
C24 N3 C13 117.5(5) . . ?
C13 N3 Cu2 121.2(4) . . ?
C18 N7 Cu1 116.3(4) . . ?
C18 N7 C2 116.9(5) . . ?
C2 N7 Cu1 126.6(4) . . ?
N1 C1 N2 109.0(5) . . ?
N1 C1 C14 123.8(5) . . ?
N2 C1 C14 127.1(5) . . ?
C8 C4 C6 119.5(5) . . ?
C26 C4 C6 122.4(5) . . ?
C26 C4 C8 118.1(5) . . ?
N4 C6 C4 125.4(5) . . ?
N5 C6 N4 110.4(5) . . ?
N5 C6 C4 124.2(5) . . ?
C4 C8 H8 120.5 . . ?
C13 C8 C4 119.1(6) . . ?
C13 C8 H8 120.5 . . ?
N4 C10 H10 124.2 . . ?
N8 C10 N4 111.6(5) . . ?
N8 C10 H10 124.2 . . ?
N6 C12 N2 110.8(5) . . ?
N6 C12 H12 124.6 . . ?
N2 C12 H12 124.6 . . ?
C16 C14 C1 121.6(5) . . ?
C16 C14 C7 117.7(5) . . ?
C7 C14 C1 120.4(5) . . ?
C14 C16 H16 119.9 . . ?
C14 C16 C18 120.1(6) . . ?
C18 C16 H16 119.9 . . ?
N7 C18 C16 122.7(6) . . ?
N7 C18 H18 115(4) . . ?
C16 C18 H18 122(4) . . ?
N4 C20 H20A 108.7 . . ?
N4 C20 H20B 108.7 . . ?
N4 C20 C9 114.3(5) . . ?
H20A C20 H20B 107.6 . . ?
C9 C20 H20A 108.7 . . ?
C9 C20 H20B 108.7 . . ?
N2 C22 H22A 109.1 . . ?
N2 C22 H22B 109.1 . . ?
N2 C22 C15 112.3(5) . . ?
H22A C22 H22B 107.9 . . ?
C15 C22 H22A 109.1 . . ?
C15 C22 H22B 109.1 . . ?
N3 C24 H24 118.4 . . ?
N3 C24 C26 123.2(6) . . ?
C26 C24 H24 118.4 . . ?
C4 C26 H26 120.5 . . ?
C24 C26 C4 119.0(5) . . ?
C24 C26 H26 120.5 . . ?
N3 C13 C8 122.8(5) . . ?
N3 C13 H13 118.6 . . ?
C8 C13 H13 118.6 . . ?
C14 C7 H7 120.6 . . ?
C2 C7 C14 118.8(6) . . ?
C2 C7 H7 120.6 . . ?
C22 C15 H15 108.7 . . ?
C22 C15 C19 109.8(6) . . ?
C17 C15 C22 113.5(6) . . ?
C17 C15 H15 108.7 . . ?
C17 C15 C19 107.4(6) . . ?
C19 C15 H15 108.7 . . ?
C21 O13 C5 109.3(7) . . ?
N7 C2 C7 123.7(6) . . ?
N7 C2 H2 118.2 . . ?
C7 C2 H2 118.2 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C5 C17 C15 110.8(7) . . ?
C5 C17 H17A 109.5 . . ?
C5 C17 H17B 109.5 . . ?
C20 C9 H9 108.2 . . ?
C20 C9 C3 109.8(7) . . ?
C11 C9 C20 113.7(7) . . ?
C11 C9 H9 108.2 . . ?
C11 C9 C3 108.7(7) . . ?
C3 C9 H9 108.2 . . ?
C15 C19 H19A 109.4 . . ?
C15 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C19 C15 111.3(7) . . ?
C21 C19 H19A 109.4 . . ?
C21 C19 H19B 109.4 . . ?
O13 C5 C17 111.7(8) . . ?
O13 C5 H5A 109.3 . . ?
O13 C5 H5B 109.3 . . ?
C17 C5 H5A 109.3 . . ?
C17 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
O13 C21 C19 112.1(8) . . ?
O13 C21 H21A 109.2 . . ?
O13 C21 H21B 109.2 . . ?
C19 C21 H21A 109.2 . . ?
C19 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C9 C11 H11A 109.0 . . ?
C9 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C23 C11 C9 112.9(8) . . ?
C23 C11 H11A 109.0 . . ?
C23 C11 H11B 109.0 . . ?
C23 O7 C25 112.0(9) . . ?
C11 C23 H23A 109.2 . . ?
C11 C23 H23B 109.2 . . ?
O7 C23 C11 112.2(10) . . ?
O7 C23 H23A 109.2 . . ?
O7 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C9 C3 H3A 109.4 . . ?
C9 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C25 C3 C9 111.3(9) . . ?
C25 C3 H3A 109.4 . . ?
C25 C3 H3B 109.4 . . ?
O7 C25 C3 112.0(11) . . ?
O7 C25 H25A 109.2 . . ?
O7 C25 H25B 109.2 . . ?
C3 C25 H25A 109.2 . . ?
C3 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
H17C O17 H17D 104.5 . . ?
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
Mo1 Mo4 3.2141(7) . ?
Mo1 Mo2 3.2172(7) . ?
Mo1 O1 1.951(3) . ?
Mo1 O6 1.960(3) . ?
Mo1 O10 2.316(4) 2_656 ?
Mo1 O10 2.148(4) . ?
Mo1 O12 1.748(4) . ?
Mo1 O2 1.686(4) . ?
Mo4 O1 2.353(4) 2_656 ?
Mo4 O6 2.004(4) . ?
Mo4 O8 1.900(4) . ?
Mo4 O10 2.322(3) . ?
Mo4 O9 1.691(4) . ?
Mo4 O11 1.696(4) . ?
Mo2 O1 1.992(4) . ?
Mo2 O4 1.891(4) . ?
Mo2 O6 2.294(4) 2_656 ?
Mo2 O10 2.367(3) . ?
Mo2 O14 1.702(4) . ?
Mo2 O16 1.702(4) . ?
Mo3 O4 1.936(4) . ?
Mo3 O8 1.930(4) . ?
Mo3 O10 2.426(4) . ?
Mo3 O12 2.320(4) 2_656 ?
Mo3 O5 1.696(4) . ?
Mo3 O3 1.689(4) . ?
Cu1 O14 2.238(4) . ?
Cu1 N1 2.031(5) 2_766 ?
Cu1 N8 2.004(5) 1_546 ?
Cu1 N7 1.988(4) . ?
Cu2 N6 1.965(5) . ?
Cu2 N5 2.006(5) 2_775 ?
Cu2 N3 1.970(5) . ?
N1 N6 1.385(6) . ?
N1 C1 1.314(7) . ?
N4 C6 1.361(7) . ?
N4 C10 1.348(7) . ?
N4 C20 1.467(7) . ?
N6 C12 1.305(7) . ?
N8 N5 1.392(6) . ?
N8 C10 1.297(7) . ?
N2 C1 1.359(7) . ?
N2 C12 1.349(7) . ?
N2 C22 1.476(7) . ?
N5 C6 1.310(7) . ?
N3 C24 1.337(7) . ?
N3 C13 1.342(7) . ?
N7 C18 1.335(8) . ?
N7 C2 1.336(8) . ?
C1 C14 1.452(7) . ?
C4 C6 1.473(7) . ?
C4 C8 1.391(8) . ?
C4 C26 1.382(8) . ?
C8 H8 0.9300 . ?
C8 C13 1.378(8) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C14 C16 1.365(8) . ?
C14 C7 1.388(8) . ?
C16 H16 0.9300 . ?
C16 C18 1.384(8) . ?
C18 H18 1.03(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C9 1.514(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C15 1.520(9) . ?
C24 H24 0.9300 . ?
C24 C26 1.378(8) . ?
C26 H26 0.9300 . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C7 C2 1.380(8) . ?
C15 H15 0.9800 . ?
C15 C17 1.511(10) . ?
C15 C19 1.523(9) . ?
O13 C5 1.423(11) . ?
O13 C21 1.409(12) . ?
C2 H2 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C5 1.499(11) . ?
C9 H9 0.9800 . ?
C9 C11 1.476(11) . ?
C9 C3 1.568(12) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C21 1.506(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C23 1.450(13) . ?
O7 C23 1.389(15) . ?
O7 C25 1.397(16) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C25 1.481(17) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
O17 H17C 0.8500 . ?
O17 H17D 0.8500 . ?
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
_geom_torsion_publ_flag
Mo1 Mo4 O8 Mo3 -19.9(3) . . . . ?
Mo1 Mo2 O4 Mo3 21.4(3) . . . . ?
Mo1 Mo2 O14 Cu1 73.8(3) . . . . ?
Mo4 Mo1 O12 Mo3 78.9(2) . . . 2_656 ?
Mo2 Mo1 O12 Mo3 -78.1(2) . . . 2_656 ?
Cu1 N1 N6 Cu2 -5.8(6) 2_766 . . . ?
Cu1 N1 N6 C12 -175.3(4) 2_766 . . . ?
Cu1 N1 C1 N2 175.4(4) 2_766 . . . ?
Cu1 N1 C1 C14 -1.2(9) 2_766 . . . ?
Cu1 N8 N5 Cu2 -1.6(6) 1_564 . . 2_775 ?
Cu1 N8 N5 C6 -164.3(4) 1_564 . . . ?
Cu1 N8 C10 N4 162.5(4) 1_564 . . . ?
Cu1 N7 C18 C16 -173.9(5) . . . . ?
Cu1 N7 C2 C7 173.0(5) . . . . ?
Cu2 N6 C12 N2 -167.6(4) . . . . ?
Cu2 N5 C6 N4 -159.8(4) 2_775 . . . ?
Cu2 N5 C6 C4 22.7(9) 2_775 . . . ?
Cu2 N3 C24 C26 -163.4(5) . . . . ?
Cu2 N3 C13 C8 163.5(5) . . . . ?
O1 Mo1 O12 Mo3 -77.6(2) . . . 2_656 ?
O1 Mo4 O8 Mo3 -92.8(2) 2_656 . . . ?
O1 Mo2 O4 Mo3 51.5(4) . . . . ?
O1 Mo2 O14 Cu1 41.3(4) . . . . ?
O4 Mo2 O14 Cu1 -168.2(3) . . . . ?
O6 Mo1 O12 Mo3 77.0(2) . . . 2_656 ?
O6 Mo4 O8 Mo3 -51.7(4) . . . . ?
O6 Mo2 O4 Mo3 94.5(2) 2_656 . . . ?
O6 Mo2 O14 Cu1 93.0(6) 2_656 . . . ?
O10 Mo1 O12 Mo3 -0.61(16) 2_656 . . 2_656 ?
O10 Mo1 O12 Mo3 2.0(5) . . . 2_656 ?
O10 Mo4 O8 Mo3 -21.3(2) . . . . ?
O10 Mo2 O4 Mo3 22.0(2) . . . . ?
O10 Mo2 O14 Cu1 115.1(3) . . . . ?
O14 Mo2 O4 Mo3 -66.1(2) . . . . ?
O16 Mo2 O4 Mo3 -173.7(2) . . . . ?
O16 Mo2 O14 Cu1 -61.1(4) . . . . ?
O2 Mo1 O12 Mo3 179.60(18) . . . 2_656 ?
O9 Mo4 O8 Mo3 72.7(2) . . . . ?
O11 Mo4 O8 Mo3 -179.7(2) . . . . ?
N1 N6 C12 N2 0.0(7) . . . . ?
N1 C1 C14 C16 -80.1(8) . . . . ?
N1 C1 C14 C7 93.8(8) . . . . ?
N4 C20 C9 C11 67.7(8) . . . . ?
N4 C20 C9 C3 -170.4(7) . . . . ?
N6 N1 C1 N2 1.2(7) . . . . ?
N6 N1 C1 C14 -175.4(5) . . . . ?
N8 N5 C6 N4 0.7(7) . . . . ?
N8 N5 C6 C4 -176.8(5) . . . . ?
N2 C1 C14 C16 103.9(7) . . . . ?
N2 C1 C14 C7 -82.2(8) . . . . ?
N2 C22 C15 C17 -52.2(7) . . . . ?
N2 C22 C15 C19 -172.5(6) . . . . ?
N5 N8 C10 N4 -1.1(7) . . . . ?
N3 C24 C26 C4 -0.1(10) . . . . ?
C1 N1 N6 Cu2 168.6(4) . . . . ?
C1 N1 N6 C12 -0.8(7) . . . . ?
C1 N2 C12 N6 0.7(7) . . . . ?
C1 N2 C22 C15 -70.2(8) . . . . ?
C1 C14 C16 C18 172.1(6) . . . . ?
C1 C14 C7 C2 -172.5(6) . . . . ?
C4 C8 C13 N3 -0.5(10) . . . . ?
C6 N4 C10 N8 1.4(7) . . . . ?
C6 N4 C20 C9 71.3(8) . . . . ?
C6 C4 C8 C13 -174.2(6) . . . . ?
C6 C4 C26 C24 174.5(6) . . . . ?
C8 C4 C6 N4 -127.7(7) . . . . ?
C8 C4 C6 N5 49.5(9) . . . . ?
C8 C4 C26 C24 -4.5(9) . . . . ?
C10 N4 C6 N5 -1.3(7) . . . . ?
C10 N4 C6 C4 176.2(6) . . . . ?
C10 N4 C20 C9 -110.9(7) . . . . ?
C10 N8 N5 Cu2 162.9(4) . . . 2_775 ?
C10 N8 N5 C6 0.2(6) . . . . ?
C12 N2 C1 N1 -1.2(7) . . . . ?
C12 N2 C1 C14 175.3(6) . . . . ?
C12 N2 C22 C15 101.4(7) . . . . ?
C14 C16 C18 N7 0.2(10) . . . . ?
C14 C7 C2 N7 0.5(11) . . . . ?
C16 C14 C7 C2 1.6(9) . . . . ?
C18 N7 C2 C7 -2.2(10) . . . . ?
C20 N4 C6 N5 176.9(5) . . . . ?
C20 N4 C6 C4 -5.6(10) . . . . ?
C20 N4 C10 N8 -176.8(5) . . . . ?
C20 C9 C11 C23 73.3(10) . . . . ?
C20 C9 C3 C25 -78.0(11) . . . . ?
C22 N2 C1 N1 171.8(6) . . . . ?
C22 N2 C1 C14 -11.8(10) . . . . ?
C22 N2 C12 N6 -172.4(6) . . . . ?
C22 C15 C17 C5 -174.8(7) . . . . ?
C22 C15 C19 C21 175.9(7) . . . . ?
C24 N3 C13 C8 -4.1(10) . . . . ?
C26 C4 C6 N4 53.4(9) . . . . ?
C26 C4 C6 N5 -129.5(7) . . . . ?
C26 C4 C8 C13 4.8(9) . . . . ?
C13 N3 C24 C26 4.4(10) . . . . ?
C7 C14 C16 C18 -2.0(9) . . . . ?
C15 C17 C5 O13 59.8(10) . . . . ?
C15 C19 C21 O13 -57.3(11) . . . . ?
C2 N7 C18 C16 1.9(9) . . . . ?
C17 C15 C19 C21 52.0(9) . . . . ?
C9 C11 C23 O7 57.5(12) . . . . ?
C9 C3 C25 O7 -52.2(15) . . . . ?
C19 C15 C17 C5 -53.2(9) . . . . ?
C5 O13 C21 C19 60.5(11) . . . . ?
C21 O13 C5 C17 -61.8(11) . . . . ?
C11 C9 C3 C25 46.9(12) . . . . ?
C23 O7 C25 C3 59.3(16) . . . . ?
C3 C9 C11 C23 -49.2(11) . . . . ?
C25 O7 C23 C11 -61.2(15) . . . . ?
