#------------------------------------------------------------------------------
#$Date: 2022-06-06 04:54:26 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/14/7061416.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_7061416
loop_
_publ_author_name
'Jin, Liang'
'Ying, Jun'
'Zhang, Yanping'
'Sun, Chenxi'
'Tian, Aixiang'
'Wang, Xiuli'
_publ_section_title
;
 A series of polyoxometalate compounds by tuning N sites and numbers of
 ligands: syntheses, characterization and electrochemical sensing, and
 photocatalytic and supercapacitor properties
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8422
_journal_page_last               8432
_journal_paper_doi               10.1039/D2NJ00674J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C13 H26 Cr Mo6 N5 Ni O26, 4.5(H2 O)'
_chemical_formula_sum            'C13 H35 Cr Mo6 N5 Ni O30.5'
_chemical_formula_weight         1435.81
_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_block_doi                 10.5517/ccdc.csd.cc28wgtg
_audit_creation_date             2022-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2022-03-25 deposited with the CCDC.	2022-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                104.7480(10)
_cell_angle_beta                 117.5640(10)
_cell_angle_gamma                92.4810(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5532(5)
_cell_length_b                   13.0752(5)
_cell_length_c                   13.5524(6)
_cell_measurement_reflns_used    4695
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.277
_cell_measurement_theta_min      2.328
_cell_volume                     1873.01(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_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  0.0211
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13874
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.842
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.820
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0485 before and 0.0283 after correction.
The Ratio of minimum to maximum transmission is 0.8835.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.546
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_refine_diff_density_max         1.469
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9216
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0373P)²+2.0840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7070
_reflns_number_total             9216
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00674j2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7061415--7061421.cif.'
_cod_original_formula_sum        'C13 H35 Cr Mo6 N5 Ni O30.50'
_cod_database_code               7061416
_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, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O5W(0.5) H5WA(0.5) H5WB(0.5) O6W(0.5) H6WA(0.5) H6WB(0.5) O7W(0.5)
 H7WA(0.5) H7WB(0.5)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O6(H6), O7(H7), O8(H8), O21(H21), O22(H22), O23(H23),
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB),
  O7W(H7WA,H7WB)
4.b Ternary CH refined with riding coordinates:
 N5(H5)
4.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7A)
;
_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 0.42756(4) 1.19350(3) 1.15685(3) 0.01768(9) Uani 1 1 d . . . . .
Mo2 Mo 0.22808(4) 1.07570(3) 0.87159(4) 0.01981(9) Uani 1 1 d . . . . .
Mo3 Mo 0.30777(3) 0.89007(3) 0.71297(3) 0.01695(9) Uani 1 1 d . . . . .
Mo4 Mo 0.23915(3) 0.53392(3) 0.79922(3) 0.01874(9) Uani 1 1 d . . . . .
Mo5 Mo 0.36700(4) 0.33379(3) 0.72325(3) 0.01970(9) Uani 1 1 d . . . . .
Mo6 Mo 0.36152(4) 0.69271(3) 1.07439(4) 0.01784(9) Uani 1 1 d . . . . .
Ni1 Ni 0.13915(5) 0.60890(4) 0.52986(5) 0.01541(12) Uani 1 1 d . . . . .
Cr1 Cr 0.500000 1.000000 1.000000 0.0141(2) Uani 1 2 d S . P . .
Cr2 Cr 0.500000 0.500000 1.000000 0.0140(2) Uani 1 2 d S . P . .
O1 O 0.1688(3) 1.1357(3) 0.7664(3) 0.0355(9) Uani 1 1 d . . . . .
O1W O 0.0516(3) 0.6746(3) 0.3924(3) 0.0353(9) Uani 1 1 d . . . . .
H1WA H 0.033811 0.735913 0.417904 0.053 Uiso 1 1 d R U . . .
H1WB H -0.020079 0.635803 0.339294 0.053 Uiso 1 1 d R U . . .
O2 O 0.1184(3) 1.0626(3) 0.9111(3) 0.0336(9) Uani 1 1 d . . . . .
O3 O 0.3432(3) 1.2018(2) 0.9974(3) 0.0213(7) Uani 1 1 d . . . . .
O4 O 0.3075(3) 1.1816(3) 1.1822(3) 0.0312(8) Uani 1 1 d . . . . .
O5 O 0.4962(3) 1.3262(3) 1.2238(3) 0.0275(8) Uani 1 1 d . . . . .
O6 O 0.5758(3) 1.1475(2) 1.1112(3) 0.0159(6) Uani 1 1 d . . . . .
H6 H 0.607318 1.188659 1.088386 0.024 Uiso 1 1 d R U . . .
O7 O 0.3622(3) 1.0208(2) 1.0300(3) 0.0173(6) Uani 1 1 d . . . . .
H7 H 0.337912 0.969007 1.046300 0.026 Uiso 1 1 d R U . . .
O8 O 0.4019(3) 1.0440(2) 0.8600(3) 0.0166(6) Uani 1 1 d . . . . .
H8 H 0.444060 1.092055 0.853560 0.025 Uiso 1 1 d R U . . .
O9 O 0.2027(3) 0.9285(2) 0.7803(3) 0.0211(7) Uani 1 1 d . . . . .
O10 O 0.2637(3) 0.9549(3) 0.6116(3) 0.0315(8) Uani 1 1 d . . . . .
O11 O 0.4677(3) 0.8757(2) 0.7330(3) 0.0191(7) Uani 1 1 d . . . . .
O12 O 0.3182(3) 0.6762(2) 0.9113(3) 0.0204(7) Uani 1 1 d . . . . .
O13 O 0.1000(3) 0.5268(3) 0.7923(3) 0.0332(9) Uani 1 1 d . . . . .
O14 O 0.3391(3) 0.3682(3) 0.6019(3) 0.0332(9) Uani 1 1 d . . . . .
O15 O 0.2219(3) 0.5639(3) 0.6769(3) 0.0240(7) Uani 1 1 d . . . . .
O16 O 0.2347(3) 0.3813(3) 0.7486(3) 0.0236(7) Uani 1 1 d . . . . .
O17 O 0.3200(3) 0.1983(3) 0.6740(3) 0.0368(9) Uani 1 1 d . . . . .
O18 O 0.5436(3) 0.3424(3) 0.7885(3) 0.0218(7) Uani 1 1 d . . . . .
O19 O 0.4097(3) 0.8302(3) 1.1193(3) 0.0272(8) Uani 1 1 d . . . . .
O20 O 0.2206(3) 0.6737(3) 1.0631(3) 0.0299(8) Uani 1 1 d . . . . .
O21 O 0.4324(3) 0.5122(2) 0.8421(3) 0.0164(6) Uani 1 1 d . . . . .
H21 H 0.479230 0.555795 0.835718 0.025 Uiso 1 1 d R U . . .
O22 O 0.5458(3) 0.6573(2) 1.0809(3) 0.0177(6) Uani 1 1 d . . . . .
H22 H 0.582907 0.692338 1.057294 0.027 Uiso 1 1 d R U . . .
O23 O 0.3369(3) 0.5168(2) 0.9808(3) 0.0169(6) Uani 1 1 d . . . . .
H23 H 0.306107 0.469851 0.998477 0.025 Uiso 1 1 d R U . . .
O24 O 0.3751(5) -0.1178(4) 0.3794(4) 0.0578(13) Uani 1 1 d . . . . .
O25 O 0.2309(3) 0.7592(3) 0.6348(3) 0.0231(7) Uani 1 1 d . . . . .
N1 N 0.2651(4) 0.5753(3) 0.4720(4) 0.0228(9) Uani 1 1 d . . . . .
N2 N 0.0767(3) 0.4488(3) 0.4377(3) 0.0174(8) Uani 1 1 d . . . . .
N3 N -0.0040(3) 0.3681(3) 0.4280(3) 0.0201(8) Uani 1 1 d . . . . .
N4 N 0.1100(4) 0.2962(3) 0.3583(4) 0.0229(9) Uani 1 1 d . . . . .
N5 N 0.2155(4) 0.0310(3) 0.3154(4) 0.0316(10) Uani 1 1 d . . . . .
H5 H 0.188729 0.014960 0.231807 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3513(5) 0.6482(4) 0.4831(5) 0.0303(12) Uani 1 1 d . . . . .
H1 H 0.367596 0.717876 0.532213 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4166(5) 0.6248(5) 0.4254(6) 0.0406(15) Uani 1 1 d . . . . .
H2 H 0.474754 0.677935 0.434092 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3951(6) 0.5215(5) 0.3545(6) 0.0463(16) Uani 1 1 d . . . . .
H3 H 0.439340 0.503523 0.315388 0.056 Uiso 1 1 calc R U . . .
C4 C 0.3073(5) 0.4451(4) 0.3422(5) 0.0318(12) Uani 1 1 d . . . . .
H4 H 0.290470 0.374815 0.294021 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2449(4) 0.4744(4) 0.4023(4) 0.0202(9) Uani 1 1 d . . . . .
C6 C 0.1451(4) 0.4045(3) 0.3966(4) 0.0173(9) Uani 1 1 d . . . . .
C7 C 0.0172(5) 0.2780(4) 0.3794(5) 0.0288(12) Uani 1 1 d . . . . .
H7A H -0.025841 0.210245 0.361605 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1683(6) 0.2143(4) 0.3174(6) 0.0375(14) Uani 1 1 d . . . . .
H8A H 0.255226 0.241803 0.354182 0.045 Uiso 1 1 calc R U . . .
H8B H 0.133985 0.197286 0.233383 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1487(5) 0.1139(4) 0.3468(6) 0.0378(14) Uani 1 1 d . . . . .
H9A H 0.176426 0.132615 0.429970 0.045 Uiso 1 1 calc R U . . .
H9B H 0.061888 0.083776 0.304991 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3500(5) 0.0638(5) 0.3812(5) 0.0391(14) Uani 1 1 d . . . . .
H10A H 0.377903 0.086114 0.464550 0.047 Uiso 1 1 calc R U . . .
H10B H 0.373905 0.124703 0.362424 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4091(6) -0.0275(5) 0.3513(6) 0.0492(17) Uani 1 1 d . . . . .
H11A H 0.383548 -0.048267 0.268425 0.059 Uiso 1 1 calc R U . . .
H11B H 0.497374 -0.004705 0.394838 0.059 Uiso 1 1 calc R U . . .
C12 C 0.2499(6) -0.1551(5) 0.3128(7) 0.0518(17) Uani 1 1 d . . . . .
H12A H 0.228834 -0.217444 0.331147 0.062 Uiso 1 1 calc R U . . .
H12B H 0.226796 -0.177737 0.230508 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1778(6) -0.0694(5) 0.3349(6) 0.0453(15) Uani 1 1 d . . . . .
H13A H 0.090936 -0.096584 0.282426 0.054 Uiso 1 1 calc R U . . .
H13B H 0.192721 -0.052874 0.414691 0.054 Uiso 1 1 calc R U . . .
O2W O 0.0312(5) 1.1222(7) 0.5267(5) 0.124(3) Uani 1 1 d . . . . .
H2WA H 0.093916 1.109754 0.581001 0.186 Uiso 1 1 d R U . . .
H2WB H -0.028014 1.077345 0.514531 0.186 Uiso 1 1 d R U . . .
O3W O 0.7950(6) 0.6266(4) 0.9912(7) 0.108(3) Uani 1 1 d . . . . .
H3WA H 0.872692 0.637047 1.026977 0.162 Uiso 1 1 d R U . . .
H3WB H 0.775122 0.687377 1.017617 0.162 Uiso 1 1 d R U . . .
O4W O 0.1380(5) 0.9610(4) 1.0816(4) 0.0820(18) Uani 1 1 d . . . . .
H4WA H 0.056996 0.943115 1.051870 0.123 Uiso 1 1 d R U . . .
H4WB H 0.141476 1.002074 1.043121 0.123 Uiso 1 1 d R U . . .
O5W O 0.1098(11) 0.8072(9) 0.8851(10) 0.084(4) Uani 0.5 1 d . . P . .
H5WA H 0.151106 0.757234 0.895503 0.126 Uiso 0.5 1 d R U P . .
H5WB H 0.149216 0.850794 0.871133 0.126 Uiso 0.5 1 d R U P . .
O6W O -0.0209(12) 0.7193(16) 0.9311(14) 0.156(6) Uani 0.5 1 d . U P . .
H6WA H 0.047248 0.706157 0.937173 0.234 Uiso 0.5 1 d R U P . .
H6WB H 0.003878 0.772737 0.994983 0.234 Uiso 0.5 1 d R U P . .
O7W O 0.0606(9) -0.4000(10) 0.1613(11) 0.098(4) Uani 0.5 1 d . . P . .
H7WA H 0.066832 -0.464061 0.166315 0.146 Uiso 0.5 1 d R U P . .
H7WB H 0.095572 -0.386311 0.123265 0.146 Uiso 0.5 1 d R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 '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
O3 Mo1 O6 83.44(12) . . ?
O3 Mo1 O7 72.07(12) . . ?
O4 Mo1 O3 100.33(16) . . ?
O4 Mo1 O5 105.10(17) . . ?
O4 Mo1 O6 160.30(14) . . ?
O4 Mo1 O7 91.39(15) . . ?
O4 Mo1 O11 97.10(15) . 2_677 ?
O5 Mo1 O3 96.42(15) . . ?
O5 Mo1 O6 93.57(14) . . ?
O5 Mo1 O7 161.55(14) . . ?
O5 Mo1 O11 103.03(15) . 2_677 ?
O6 Mo1 O7 71.23(10) . . ?
O11 Mo1 O3 149.44(13) 2_677 . ?
O11 Mo1 O6 72.13(12) 2_677 . ?
O11 Mo1 O7 82.65(12) 2_677 . ?
O1 Mo2 O2 104.62(18) . . ?
O1 Mo2 O3 97.18(17) . . ?
O1 Mo2 O7 163.78(15) . . ?
O1 Mo2 O8 98.04(15) . . ?
O1 Mo2 O9 101.51(17) . . ?
O2 Mo2 O3 101.66(16) . . ?
O2 Mo2 O7 89.05(14) . . ?
O2 Mo2 O8 156.58(15) . . ?
O2 Mo2 O9 98.95(16) . . ?
O3 Mo2 O7 71.08(12) . . ?
O3 Mo2 O8 81.02(12) . . ?
O8 Mo2 O7 69.62(10) . . ?
O9 Mo2 O3 147.58(13) . . ?
O9 Mo2 O7 84.59(12) . . ?
O9 Mo2 O8 70.37(11) . . ?
O8 Mo3 O6 70.34(10) . 2_677 ?
O9 Mo3 O6 82.59(12) . 2_677 ?
O9 Mo3 O8 71.79(12) . . ?
O10 Mo3 O6 159.93(14) . 2_677 ?
O10 Mo3 O8 92.18(15) . . ?
O10 Mo3 O9 101.71(16) . . ?
O10 Mo3 O11 98.87(16) . . ?
O10 Mo3 O25 104.37(17) . . ?
O11 Mo3 O6 70.82(12) . 2_677 ?
O11 Mo3 O8 85.62(12) . . ?
O11 Mo3 O9 149.79(13) . . ?
O25 Mo3 O6 94.57(13) . 2_677 ?
O25 Mo3 O8 161.21(14) . . ?
O25 Mo3 O9 95.78(14) . . ?
O25 Mo3 O11 100.27(14) . . ?
O12 Mo4 O21 84.26(12) . . ?
O12 Mo4 O23 71.68(12) . . ?
O13 Mo4 O12 99.63(16) . . ?
O13 Mo4 O15 106.93(17) . . ?
O13 Mo4 O16 97.45(16) . . ?
O13 Mo4 O21 163.16(15) . . ?
O13 Mo4 O23 94.03(14) . . ?
O15 Mo4 O12 97.88(14) . . ?
O15 Mo4 O16 99.31(15) . . ?
O15 Mo4 O21 88.59(13) . . ?
O15 Mo4 O23 158.07(13) . . ?
O16 Mo4 O12 151.02(13) . . ?
O16 Mo4 O21 73.06(12) . . ?
O16 Mo4 O23 83.95(13) . . ?
O23 Mo4 O21 71.50(11) . . ?
O14 Mo5 O16 101.34(16) . . ?
O14 Mo5 O18 97.71(15) . . ?
O14 Mo5 O21 92.78(15) . . ?
O14 Mo5 O22 159.92(15) . 2_667 ?
O16 Mo5 O18 146.94(14) . . ?
O16 Mo5 O21 71.48(12) . . ?
O16 Mo5 O22 82.61(12) . 2_667 ?
O17 Mo5 O14 104.68(19) . . ?
O17 Mo5 O16 100.87(16) . . ?
O17 Mo5 O18 100.09(16) . . ?
O17 Mo5 O21 162.14(15) . . ?
O17 Mo5 O22 93.73(16) . 2_667 ?
O18 Mo5 O21 80.89(12) . . ?
O18 Mo5 O22 70.76(12) . 2_667 ?
O22 Mo5 O21 69.60(10) 2_667 . ?
O12 Mo6 O22 80.13(12) . . ?
O12 Mo6 O23 71.42(12) . . ?
O18 Mo6 O12 148.02(14) 2_667 . ?
O18 Mo6 O22 71.53(12) 2_667 . ?
O18 Mo6 O23 85.26(13) 2_667 . ?
O19 Mo6 O12 93.38(15) . . ?
O19 Mo6 O18 102.31(16) . 2_667 ?
O19 Mo6 O22 92.72(14) . . ?
O19 Mo6 O23 158.98(14) . . ?
O20 Mo6 O12 101.43(16) . . ?
O20 Mo6 O18 100.70(16) . 2_667 ?
O20 Mo6 O19 106.12(17) . . ?
O20 Mo6 O22 160.89(14) . . ?
O20 Mo6 O23 91.42(14) . . ?
O23 Mo6 O22 70.87(10) . . ?
O15 Ni1 O1W 172.17(15) . . ?
O15 Ni1 N1 97.84(15) . . ?
O15 Ni1 N2 87.23(14) . . ?
O15 Ni1 N3 84.94(15) . 2_566 ?
O25 Ni1 O1W 87.81(14) . . ?
O25 Ni1 O15 86.01(13) . . ?
O25 Ni1 N1 94.67(14) . . ?
O25 Ni1 N2 169.53(14) . . ?
O25 Ni1 N3 90.06(14) . 2_566 ?
N1 Ni1 O1W 87.46(16) . . ?
N2 Ni1 O1W 99.54(15) . . ?
N2 Ni1 N1 78.34(15) . . ?
N3 Ni1 O1W 90.26(15) 2_566 . ?
N3 Ni1 N1 174.66(16) 2_566 . ?
N3 Ni1 N2 97.30(14) 2_566 . ?
O6 Cr1 O6 180.00(19) 2_677 . ?
O7 Cr1 O6 84.85(12) 2_677 2_677 ?
O7 Cr1 O6 95.15(12) . 2_677 ?
O7 Cr1 O6 95.15(12) 2_677 . ?
O7 Cr1 O6 84.85(12) . . ?
O7 Cr1 O7 180.0 2_677 . ?
O7 Cr1 O8 84.72(12) 2_677 2_677 ?
O7 Cr1 O8 95.27(12) 2_677 . ?
O7 Cr1 O8 95.28(12) . 2_677 ?
O7 Cr1 O8 84.73(12) . . ?
O8 Cr1 O6 96.42(12) 2_677 2_677 ?
O8 Cr1 O6 83.57(12) 2_677 . ?
O8 Cr1 O6 83.58(12) . 2_677 ?
O8 Cr1 O6 96.43(12) . . ?
O8 Cr1 O8 180.0 . 2_677 ?
O21 Cr2 O21 180.0 2_667 . ?
O21 Cr2 O22 95.31(12) . . ?
O21 Cr2 O22 95.31(12) 2_667 2_667 ?
O21 Cr2 O22 84.69(12) 2_667 . ?
O21 Cr2 O22 84.70(12) . 2_667 ?
O21 Cr2 O23 95.25(12) 2_667 . ?
O21 Cr2 O23 84.75(12) 2_667 2_667 ?
O21 Cr2 O23 84.75(12) . . ?
O21 Cr2 O23 95.25(12) . 2_667 ?
O22 Cr2 O22 180.0 . 2_667 ?
O23 Cr2 O22 84.89(12) 2_667 2_667 ?
O23 Cr2 O22 84.89(12) . . ?
O23 Cr2 O22 95.11(12) . 2_667 ?
O23 Cr2 O22 95.11(12) 2_667 . ?
O23 Cr2 O23 180.00(19) . 2_667 ?
Ni1 O1W H1WA 109.9 . . ?
Ni1 O1W H1WB 111.7 . . ?
H1WA O1W H1WB 102.7 . . ?
Mo2 O3 Mo1 118.69(16) . . ?
Mo1 O6 Mo3 92.96(11) . 2_677 ?
Mo1 O6 H6 120.7 . . ?
Mo3 O6 H6 121.5 2_677 . ?
Cr1 O6 Mo1 102.09(12) . . ?
Cr1 O6 Mo3 100.98(12) . 2_677 ?
Cr1 O6 H6 114.5 . . ?
Mo1 O7 Mo2 92.54(11) . . ?
Mo1 O7 H7 121.4 . . ?
Mo2 O7 H7 121.0 . . ?
Cr1 O7 Mo1 101.80(12) . . ?
Cr1 O7 Mo2 102.30(13) . . ?
Cr1 O7 H7 113.8 . . ?
Mo2 O8 H8 120.7 . . ?
Mo3 O8 Mo2 94.14(11) . . ?
Mo3 O8 H8 119.1 . . ?
Cr1 O8 Mo2 103.35(13) . . ?
Cr1 O8 Mo3 105.04(13) . . ?
Cr1 O8 H8 111.9 . . ?
Mo2 O9 Mo3 118.72(15) . . ?
Mo3 O11 Mo1 120.44(16) . 2_677 ?
Mo4 O12 Mo6 116.85(15) . . ?
Mo4 O15 Ni1 157.7(2) . . ?
Mo4 O16 Mo5 118.07(15) . . ?
Mo6 O18 Mo5 121.70(16) 2_667 . ?
Mo4 O21 Mo5 92.48(10) . . ?
Mo4 O21 H21 121.6 . . ?
Mo5 O21 H21 120.6 . . ?
Cr2 O21 Mo4 102.04(13) . . ?
Cr2 O21 Mo5 103.24(12) . . ?
Cr2 O21 H21 113.3 . . ?
Mo5 O22 Mo6 91.54(11) 2_667 . ?
Mo5 O22 H22 121.1 2_667 . ?
Mo6 O22 H22 122.7 . . ?
Cr2 O22 Mo5 102.46(12) . 2_667 ?
Cr2 O22 Mo6 100.32(12) . . ?
Cr2 O22 H22 114.3 . . ?
Mo4 O23 H23 120.7 . . ?
Mo6 O23 Mo4 94.77(11) . . ?
Mo6 O23 H23 119.0 . . ?
Cr2 O23 Mo4 101.71(13) . . ?
Cr2 O23 Mo6 103.83(12) . . ?
Cr2 O23 H23 113.6 . . ?
C12 O24 C11 110.3(5) . . ?
Mo3 O25 Ni1 174.7(2) . . ?
C1 N1 Ni1 125.5(3) . . ?
C1 N1 C5 117.5(4) . . ?
C5 N1 Ni1 116.2(3) . . ?
N3 N2 Ni1 135.7(3) . . ?
C6 N2 Ni1 114.5(3) . . ?
C6 N2 N3 107.9(4) . . ?
N2 N3 Ni1 124.8(3) . 2_566 ?
C7 N3 Ni1 128.2(3) . 2_566 ?
C7 N3 N2 106.7(4) . . ?
C6 N4 C8 128.5(4) . . ?
C7 N4 C6 105.1(4) . . ?
C7 N4 C8 126.0(4) . . ?
C9 N5 H5 108.2 . . ?
C9 N5 C13 107.4(4) . . ?
C10 N5 H5 108.2 . . ?
C10 N5 C9 114.5(5) . . ?
C10 N5 C13 110.2(4) . . ?
C13 N5 H5 108.2 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(5) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(5) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 C6 110.9(4) . . ?
C4 C5 C6 126.2(4) . . ?
N2 C6 N4 109.5(4) . . ?
N2 C6 C5 118.9(4) . . ?
N4 C6 C5 131.6(4) . . ?
N3 C7 N4 110.8(4) . . ?
N3 C7 H7A 124.6 . . ?
N4 C7 H7A 124.6 . . ?
N4 C8 H8A 109.6 . . ?
N4 C8 H8B 109.6 . . ?
N4 C8 C9 110.2(4) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
N5 C9 C8 112.1(4) . . ?
N5 C9 H9A 109.2 . . ?
N5 C9 H9B 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
N5 C10 C11 110.6(5) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
O24 C11 C10 110.0(5) . . ?
O24 C11 H11A 109.7 . . ?
O24 C11 H11B 109.7 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O24 C12 H12A 109.2 . . ?
O24 C12 H12B 109.2 . . ?
O24 C12 C13 112.1(6) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
N5 C13 C12 110.2(5) . . ?
N5 C13 H13A 109.6 . . ?
N5 C13 H13B 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
H2WA O2W H2WB 104.5 . . ?
H3WA O3W H3WB 106.2 . . ?
H4WA O4W H4WB 101.3 . . ?
H5WA O5W H5WB 104.4 . . ?
H6WA O6W H6WB 100.7 . . ?
H7WA O7W H7WB 109.3 . . ?
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 O3 1.953(3) . ?
Mo1 O4 1.703(3) . ?
Mo1 O5 1.710(3) . ?
Mo1 O6 2.275(3) . ?
Mo1 O7 2.299(3) . ?
Mo1 O11 1.937(3) 2_677 ?
Mo2 O1 1.685(4) . ?
Mo2 O2 1.710(3) . ?
Mo2 O3 1.948(3) . ?
Mo2 O7 2.346(3) . ?
Mo2 O8 2.307(3) . ?
Mo2 O9 1.925(3) . ?
Mo3 O6 2.343(3) 2_677 ?
Mo3 O8 2.234(3) . ?
Mo3 O9 1.939(3) . ?
Mo3 O10 1.686(3) . ?
Mo3 O11 1.922(3) . ?
Mo3 O25 1.723(3) . ?
Mo4 O12 1.939(3) . ?
Mo4 O13 1.702(3) . ?
Mo4 O15 1.719(3) . ?
Mo4 O16 1.927(3) . ?
Mo4 O21 2.267(3) . ?
Mo4 O23 2.263(3) . ?
Mo5 O14 1.699(4) . ?
Mo5 O16 1.941(3) . ?
Mo5 O17 1.695(4) . ?
Mo5 O18 1.955(3) . ?
Mo5 O21 2.325(3) . ?
Mo5 O22 2.324(3) 2_667 ?
Mo6 O12 1.965(3) . ?
Mo6 O18 1.875(3) 2_667 ?
Mo6 O19 1.725(3) . ?
Mo6 O20 1.704(3) . ?
Mo6 O22 2.345(3) . ?
Mo6 O23 2.255(3) . ?
Ni1 O1W 2.103(4) . ?
Ni1 O15 2.032(3) . ?
Ni1 O25 2.019(3) . ?
Ni1 N1 2.083(4) . ?
Ni1 N2 2.044(4) . ?
Ni1 N3 2.037(4) 2_566 ?
Cr1 O6 1.982(3) . ?
Cr1 O6 1.982(3) 2_677 ?
Cr1 O7 1.966(3) . ?
Cr1 O7 1.966(3) 2_677 ?
Cr1 O8 1.976(3) . ?
Cr1 O8 1.976(3) 2_677 ?
Cr2 O21 1.956(3) 2_667 ?
Cr2 O21 1.956(3) . ?
Cr2 O22 1.982(3) 2_667 ?
Cr2 O22 1.982(3) . ?
Cr2 O23 1.971(3) 2_667 ?
Cr2 O23 1.971(3) . ?
O1W H1WA 0.8705 . ?
O1W H1WB 0.8721 . ?
O6 H6 0.8502 . ?
O7 H7 0.8499 . ?
O8 H8 0.8503 . ?
O21 H21 0.8501 . ?
O22 H22 0.8499 . ?
O23 H23 0.8500 . ?
O24 C11 1.435(8) . ?
O24 C12 1.385(8) . ?
N1 C1 1.338(6) . ?
N1 C5 1.345(6) . ?
N2 N3 1.367(5) . ?
N2 C6 1.305(6) . ?
N3 C7 1.298(6) . ?
N4 C6 1.353(6) . ?
N4 C7 1.347(6) . ?
N4 C8 1.459(6) . ?
N5 H5 0.9800 . ?
N5 C9 1.495(6) . ?
N5 C10 1.476(7) . ?
N5 C13 1.502(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.367(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(7) . ?
C5 C6 1.480(6) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.507(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.500(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.527(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8502 . ?
O3W H3WA 0.8498 . ?
O3W H3WB 0.8815 . ?
O4W H4WA 0.8967 . ?
O4W H4WB 0.8504 . ?
O5W H5WA 0.8504 . ?
O5W H5WB 0.8504 . ?
O6W H6WA 0.8501 . ?
O6W H6WB 0.8712 . ?
O7W H7WA 0.8610 . ?
O7W H7WB 0.8596 . ?
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
Ni1 N1 C1 C2 -167.7(5) . . . . ?
Ni1 N1 C5 C4 169.0(4) . . . . ?
Ni1 N1 C5 C6 -8.4(5) . . . . ?
Ni1 N2 N3 Ni1 20.8(6) . . . 2_566 ?
Ni1 N2 N3 C7 -164.0(4) . . . . ?
Ni1 N2 C6 N4 167.9(3) . . . . ?
Ni1 N2 C6 C5 -10.1(5) . . . . ?
Ni1 N3 C7 N4 175.8(3) 2_566 . . . ?
O12 Mo4 O15 Ni1 -91.7(5) . . . . ?
O13 Mo4 O15 Ni1 10.9(6) . . . . ?
O16 Mo4 O15 Ni1 111.7(5) . . . . ?
O21 Mo4 O15 Ni1 -175.7(5) . . . . ?
O23 Mo4 O15 Ni1 -151.4(4) . . . . ?
O24 C12 C13 N5 54.8(7) . . . . ?
N1 C1 C2 C3 -1.3(9) . . . . ?
N1 C5 C6 N2 12.3(6) . . . . ?
N1 C5 C6 N4 -165.1(5) . . . . ?
N2 N3 C7 N4 0.9(6) . . . . ?
N3 N2 C6 N4 0.9(5) . . . . ?
N3 N2 C6 C5 -177.0(4) . . . . ?
N4 C8 C9 N5 -175.3(5) . . . . ?
N5 C10 C11 O24 -59.6(7) . . . . ?
C1 N1 C5 C4 -1.0(7) . . . . ?
C1 N1 C5 C6 -178.5(4) . . . . ?
C1 C2 C3 C4 1.0(10) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C3 C4 C5 N1 0.7(8) . . . . ?
C3 C4 C5 C6 177.8(5) . . . . ?
C4 C5 C6 N2 -165.0(5) . . . . ?
C4 C5 C6 N4 17.5(8) . . . . ?
C5 N1 C1 C2 1.3(8) . . . . ?
C6 N2 N3 Ni1 -176.3(3) . . . 2_566 ?
C6 N2 N3 C7 -1.1(5) . . . . ?
C6 N4 C7 N3 -0.3(6) . . . . ?
C6 N4 C8 C9 148.3(5) . . . . ?
C7 N4 C6 N2 -0.4(5) . . . . ?
C7 N4 C6 C5 177.2(5) . . . . ?
C7 N4 C8 C9 -22.7(8) . . . . ?
C8 N4 C6 N2 -172.8(5) . . . . ?
C8 N4 C6 C5 4.8(9) . . . . ?
C8 N4 C7 N3 172.3(5) . . . . ?
C9 N5 C10 C11 175.2(5) . . . . ?
C9 N5 C13 C12 -175.9(5) . . . . ?
C10 N5 C9 C8 63.9(6) . . . . ?
C10 N5 C13 C12 -50.6(7) . . . . ?
C11 O24 C12 C13 -60.6(7) . . . . ?
C12 O24 C11 C10 62.7(7) . . . . ?
C13 N5 C9 C8 -173.4(5) . . . . ?
C13 N5 C10 C11 54.0(6) . . . . ?
