#------------------------------------------------------------------------------
#$Date: 2022-02-04 04:16:13 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272544 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/43/7244342.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_7244342
loop_
_publ_author_name
'Wang, Xiang'
'Lin, Jiafeng'
'Li, Huan'
'Wang, Chenying'
'Wang, Xiuli'
_publ_section_title
;
 Carbazole-based bis-imidazole ligand-involved synthesis of
 inorganic--organic hybrid polyoxometalates as electrochemical sensors for
 detecting bromate and efficient catalysts for selective oxidation of
 thioether
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              4437
_journal_page_last               4445
_journal_paper_doi               10.1039/D1RA08861K
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety
'C36 H40 Cr Mo6 N10 Ni2 O29.50, 2.5(O), 2(H2 O)'
_chemical_formula_sum            'C36 H44 Cr Mo6 N10 Ni2 O34'
_chemical_formula_weight         1905.83
_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             2022-01-19
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6115)
;
_audit_update_record
;
2022-01-25 deposited with the CCDC.	2022-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                95.1090(10)
_cell_angle_beta                 91.5670(10)
_cell_angle_gamma                97.2660(10)
_cell_formula_units_Z            1
_cell_length_a                   7.8269(4)
_cell_length_b                   10.4537(5)
_cell_length_c                   17.1966(8)
_cell_measurement_reflns_used    3225
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.278
_cell_volume                     1389.12(12)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10351
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         1.972
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_description       block
_exptl_crystal_F_000             934.0
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0376
_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)+(0.0414P)²+2.9528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5501
_reflns_number_total             6942
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra08861k2.cif
_cod_data_source_block           3
_cod_database_code               7244342
_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 N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5WB) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4WB) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: O4WB(0.25) O5WB(0.5) O5WA(0.5) O4WA(0.75)
4.a Free rotating group:
 O3W(H3WA,H3WB)
4.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.c Ternary CH refined with riding coordinates:
 O10(H10), O11(H11), O12(H12)
4.d Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9),
 C10(H10A), C11(H11A), C14(H14), C17(H17)
;
_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
N5 N 0.4099(5) 0.4261(3) 0.2093(2) 0.0194(7) Uani 1 1 d . . . . .
N4 N 0.9579(5) -0.3298(3) 0.1728(2) 0.0233(8) Uani 1 1 d . . . . .
N3 N 0.7833(5) -0.0604(3) -0.0751(2) 0.0228(8) Uani 1 1 d . . . . .
H3 H 0.786719 -0.074572 -0.125042 0.027 Uiso 1 1 calc R U . . .
N2 N 0.5535(5) 0.3314(3) 0.1164(2) 0.0213(8) Uani 1 1 d . . . . .
N1 N 1.0987(5) -0.4358(4) 0.2533(2) 0.0263(8) Uani 1 1 d . . . . .
Mo1 Mo 0.38043(5) 1.04463(3) 0.68183(2) 0.01939(9) Uani 1 1 d . . . . .
Ni1 Ni 0.26613(7) 0.45703(5) 0.30548(3) 0.01883(12) Uani 1 1 d . . . . .
Cr1 Cr 0.500000 1.000000 0.500000 0.01282(17) Uani 1 2 d S . P . .
O1 O 0.4833(4) 1.1406(3) 0.75820(17) 0.0287(7) Uani 1 1 d . . . . .
O1W O 0.0799(5) 0.2989(4) 0.2742(3) 0.0489(10) Uani 1 1 d . . . . .
H1WA H 0.009850 0.289136 0.311055 0.073 Uiso 1 1 d R U . . .
H1WB H 0.127527 0.229528 0.270781 0.073 Uiso 1 1 d R U . . .
C1 C 0.9490(7) -0.4060(5) 0.2869(3) 0.0348(12) Uani 1 1 d . . . . .
H1 H 0.913293 -0.427729 0.335671 0.042 Uiso 1 1 calc R U . . .
Mo2 Mo 0.55926(5) 0.70636(3) 0.42543(2) 0.01856(9) Uani 1 1 d . . . . .
O2 O 0.7046(5) 0.6131(3) 0.45707(19) 0.0336(8) Uani 1 1 d . . . . .
O2W O 0.1444(5) 0.4852(4) 0.41209(19) 0.0382(9) Uani 1 1 d . . . . .
H2WA H 0.119565 0.411795 0.431451 0.057 Uiso 1 1 d R U . . .
H2WB H 0.215217 0.529735 0.446810 0.057 Uiso 1 1 d R U . . .
C2 C 0.8620(7) -0.3403(5) 0.2380(3) 0.0330(11) Uani 1 1 d . . . . .
H2 H 0.757803 -0.308626 0.246883 0.040 Uiso 1 1 calc R U . . .
Mo3 Mo 0.43091(5) 0.75081(3) 0.60693(2) 0.01766(9) Uani 1 1 d . . . . .
O3 O 0.2447(5) 0.6942(3) 0.64838(19) 0.0310(8) Uani 1 1 d . . . . .
C3 C 0.5719(6) 0.4610(4) 0.1062(3) 0.0280(10) Uani 1 1 d . . . . .
H3A H 0.632259 0.501657 0.067421 0.034 Uiso 1 1 calc R U . . .
O4 O 0.1861(5) 0.9807(3) 0.71588(19) 0.0317(8) Uani 1 1 d . . . . .
C4 C 0.8484(6) -0.1478(4) 0.1185(2) 0.0223(9) Uani 1 1 d . . . . .
H4 H 0.831406 -0.112276 0.168815 0.027 Uiso 1 1 calc R U . . .
O5 O 0.4423(4) 0.6158(3) 0.34834(17) 0.0262(7) Uani 1 1 d . . . . .
C5 C 0.6579(6) 0.1474(4) -0.0667(2) 0.0219(9) Uani 1 1 d . . . . .
H5 H 0.650635 0.153430 -0.120300 0.026 Uiso 1 1 calc R U . . .
O6 O 0.5854(4) 0.6602(3) 0.63721(17) 0.0254(7) Uani 1 1 d . . . . .
C6 C 0.9150(6) -0.2639(4) 0.1066(2) 0.0224(9) Uani 1 1 d . . . . .
O7 O 0.3806(4) 0.6788(3) 0.50155(16) 0.0222(6) Uani 1 1 d . . . . .
C7 C 0.6031(6) 0.2395(4) -0.0143(2) 0.0239(9) Uani 1 1 d . . . . .
H7 H 0.556114 0.308694 -0.033112 0.029 Uiso 1 1 calc R U . . .
O8 O 0.5098(4) 0.9002(3) 0.68298(16) 0.0221(6) Uani 1 1 d . . . . .
C8 C 1.0992(6) -0.3890(5) 0.1846(3) 0.0283(10) Uani 1 1 d . . . . .
H8 H 1.185407 -0.395882 0.148916 0.034 Uiso 1 1 calc R U . . .
O9 O 0.7147(4) 0.8232(3) 0.37432(16) 0.0197(6) Uani 1 1 d . . . . .
C9 C 0.6841(6) 0.1304(4) 0.0975(2) 0.0206(9) Uani 1 1 d . . . . .
H9 H 0.694442 0.126451 0.151205 0.025 Uiso 1 1 calc R U . . .
O10 O 0.3215(4) 0.9219(3) 0.56637(15) 0.0172(6) Uani 1 1 d . . . . .
H10 H 0.202003 0.908569 0.545739 0.026 Uiso 1 1 calc R U . . .
C10 C 0.9409(6) -0.3188(4) 0.0309(3) 0.0271(10) Uani 1 1 d . . . . .
H10A H 0.984627 -0.397585 0.024473 0.033 Uiso 1 1 calc R U . . .
O11 O 0.4257(4) 0.8846(3) 0.40505(15) 0.0154(5) Uani 1 1 d . . . . .
H11 H 0.303152 0.871337 0.389031 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4849(6) 0.5180(4) 0.1636(3) 0.0260(10) Uani 1 1 d . . . . .
H11A H 0.476929 0.606237 0.171235 0.031 Uiso 1 1 calc R U . . .
O12 O 0.3764(4) 1.1441(3) 0.47188(15) 0.0162(6) Uani 1 1 d . . . . .
H12 H 0.255737 1.123858 0.453205 0.024 Uiso 1 1 calc R U . . .
C12 C 0.8075(5) -0.0855(4) 0.0542(2) 0.0194(8) Uani 1 1 d . . . . .
C13 C 0.6160(6) 0.2320(4) 0.0661(2) 0.0217(9) Uani 1 1 d . . . . .
C14 C 0.4549(6) 0.3153(4) 0.1792(2) 0.0221(9) Uani 1 1 d . . . . .
H14 H 0.422938 0.235874 0.198625 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8358(6) -0.1394(4) -0.0218(2) 0.0210(9) Uani 1 1 d . . . . .
C16 C 0.7363(5) 0.0344(4) 0.0450(2) 0.0187(8) Uani 1 1 d . . . . .
C17 C 0.9024(6) -0.2572(4) -0.0340(3) 0.0249(9) Uani 1 1 d . . . . .
H17 H 0.920243 -0.292965 -0.084160 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7244(5) 0.0452(4) -0.0357(2) 0.0190(8) Uani 1 1 d . . . . .
O3W O 0.8229(5) 0.9407(4) 0.7578(2) 0.0359(8) Uani 1 1 d G . . . .
H3WA H 0.731097 0.944388 0.730975 0.054 Uiso 1 1 d G U . . .
H3WB H 0.895562 0.999653 0.742339 0.054 Uiso 1 1 d G U . . .
O4WB O -0.0723(16) 1.1333(12) 0.4896(7) 0.026(3) Uani 0.25 1 d . U P A 2
O5WB O -0.0320(9) 0.8461(7) 0.5573(4) 0.0403(17) Uani 0.5 1 d . U P B 2
O5WA O 0.0621(7) 1.0047(6) 0.5859(3) 0.0249(14) Uani 0.5 1 d . . P C 1
O4WA O -0.0830(7) 1.1171(7) 0.6230(5) 0.081(2) Uani 0.75 1 d . . P D 1
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'
Cr Cr 0.3209 0.6236 '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'
Mo Mo -1.6832 0.6857 '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
C11 N5 Ni1 127.1(3) . . ?
C14 N5 Ni1 127.6(3) . . ?
C14 N5 C11 105.2(3) . . ?
C2 N4 C6 125.2(4) . . ?
C8 N4 C2 107.0(4) . . ?
C8 N4 C6 127.8(4) . . ?
C15 N3 H3 125.4 . . ?
C15 N3 C18 109.2(3) . . ?
C18 N3 H3 125.4 . . ?
C3 N2 C13 126.0(3) . . ?
C14 N2 C3 106.8(3) . . ?
C14 N2 C13 127.1(3) . . ?
C1 N1 Ni1 122.8(3) . 1_645 ?
C8 N1 Ni1 131.3(3) . 1_645 ?
C8 N1 C1 105.7(4) . . ?
O1 Mo1 O4 105.85(16) . . ?
O1 Mo1 O8 99.00(14) . . ?
O1 Mo1 O9 99.57(13) . 2_676 ?
O1 Mo1 O10 163.28(14) . . ?
O1 Mo1 O11 93.59(13) . 2_676 ?
O4 Mo1 O8 101.50(14) . . ?
O4 Mo1 O9 95.30(14) . 2_676 ?
O4 Mo1 O10 90.22(14) . . ?
O4 Mo1 O11 158.34(14) . 2_676 ?
O8 Mo1 O9 150.44(12) . 2_676 ?
O8 Mo1 O10 72.69(11) . . ?
O8 Mo1 O11 84.42(11) . 2_676 ?
O9 Mo1 O10 83.18(11) 2_676 . ?
O9 Mo1 O11 71.66(11) 2_676 2_676 ?
O11 Mo1 O10 71.49(10) 2_676 . ?
N5 Ni1 N1 96.21(14) . 1_465 ?
N5 Ni1 O1W 94.67(16) . . ?
N5 Ni1 O2W 173.23(14) . . ?
N5 Ni1 O5 91.06(13) . . ?
N5 Ni1 O6 87.80(13) . 2_666 ?
N1 Ni1 O1W 85.46(16) 1_465 . ?
N1 Ni1 O2W 89.98(14) 1_465 . ?
N1 Ni1 O5 95.44(15) 1_465 . ?
N1 Ni1 O6 174.53(15) 1_465 2_666 ?
O1W Ni1 O2W 88.52(17) . . ?
O1W Ni1 O5 174.08(15) . . ?
O1W Ni1 O6 90.52(14) . 2_666 ?
O5 Ni1 O2W 85.63(14) . . ?
O6 Ni1 O2W 86.20(13) 2_666 . ?
O6 Ni1 O5 88.18(12) 2_666 . ?
O10 Cr1 O10 180.0 2_676 . ?
O10 Cr1 O12 96.49(11) 2_676 2_676 ?
O10 Cr1 O12 83.50(11) . 2_676 ?
O10 Cr1 O12 83.51(11) 2_676 . ?
O10 Cr1 O12 96.50(11) . . ?
O11 Cr1 O10 84.40(11) 2_676 . ?
O11 Cr1 O10 84.40(11) . 2_676 ?
O11 Cr1 O10 95.60(12) 2_676 2_676 ?
O11 Cr1 O10 95.60(12) . . ?
O11 Cr1 O11 180.00(13) 2_676 . ?
O11 Cr1 O12 95.69(11) 2_676 2_676 ?
O11 Cr1 O12 84.31(11) 2_676 . ?
O11 Cr1 O12 95.69(11) . . ?
O11 Cr1 O12 84.31(11) . 2_676 ?
O12 Cr1 O12 180.0 2_676 . ?
Ni1 O1W H1WA 109.7 . . ?
Ni1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 104.2 . . ?
N1 C1 H1 125.2 . . ?
C2 C1 N1 109.6(4) . . ?
C2 C1 H1 125.2 . . ?
O2 Mo2 O5 106.46(16) . . ?
O2 Mo2 O7 100.79(14) . . ?
O2 Mo2 O9 97.80(15) . . ?
O2 Mo2 O11 161.05(15) . . ?
O2 Mo2 O12 92.08(14) . 2_676 ?
O5 Mo2 O7 95.52(14) . . ?
O5 Mo2 O9 102.75(14) . . ?
O5 Mo2 O11 91.54(12) . . ?
O5 Mo2 O12 159.49(13) . 2_676 ?
O7 Mo2 O11 82.88(11) . . ?
O7 Mo2 O12 71.95(11) . 2_676 ?
O9 Mo2 O7 148.98(12) . . ?
O9 Mo2 O11 71.89(11) . . ?
O9 Mo2 O12 82.82(11) . 2_676 ?
O12 Mo2 O11 71.22(9) 2_676 . ?
Ni1 O2W H2WA 109.9 . . ?
Ni1 O2W H2WB 110.4 . . ?
H2WA O2W H2WB 103.6 . . ?
N4 C2 H2 126.8 . . ?
C1 C2 N4 106.4(4) . . ?
C1 C2 H2 126.8 . . ?
O3 Mo3 O6 106.44(15) . . ?
O3 Mo3 O7 99.79(15) . . ?
O3 Mo3 O8 99.41(14) . . ?
O3 Mo3 O10 93.05(13) . . ?
O3 Mo3 O12 162.26(13) . 2_676 ?
O6 Mo3 O7 102.12(13) . . ?
O6 Mo3 O8 93.90(14) . . ?
O6 Mo3 O10 158.07(14) . . ?
O6 Mo3 O12 90.75(12) . 2_676 ?
O7 Mo3 O8 150.29(12) . . ?
O7 Mo3 O10 83.88(11) . . ?
O7 Mo3 O12 71.67(11) . 2_676 ?
O8 Mo3 O10 72.65(11) . . ?
O8 Mo3 O12 83.39(11) . 2_676 ?
O10 Mo3 O12 70.92(10) . 2_676 ?
N2 C3 H3A 126.8 . . ?
C11 C3 N2 106.4(4) . . ?
C11 C3 H3A 126.8 . . ?
C6 C4 H4 120.7 . . ?
C6 C4 C12 118.6(4) . . ?
C12 C4 H4 120.7 . . ?
Mo2 O5 Ni1 150.26(17) . . ?
C7 C5 H5 121.6 . . ?
C7 C5 C18 116.8(4) . . ?
C18 C5 H5 121.6 . . ?
Mo3 O6 Ni1 166.84(19) . 2_666 ?
C4 C6 N4 119.3(4) . . ?
C4 C6 C10 121.3(4) . . ?
C10 C6 N4 119.4(4) . . ?
Mo3 O7 Mo2 118.23(16) . . ?
C5 C7 H7 119.1 . . ?
C5 C7 C13 121.8(4) . . ?
C13 C7 H7 119.1 . . ?
Mo1 O8 Mo3 115.87(15) . . ?
N4 C8 H8 124.4 . . ?
N1 C8 N4 111.2(4) . . ?
N1 C8 H8 124.4 . . ?
Mo2 O9 Mo1 118.14(15) . 2_676 ?
C13 C9 H9 121.4 . . ?
C13 C9 C16 117.3(4) . . ?
C16 C9 H9 121.4 . . ?
Mo1 O10 H10 117.7 . . ?
Cr1 O10 Mo1 101.92(12) . . ?
Cr1 O10 Mo3 104.00(12) . . ?
Cr1 O10 H10 117.7 . . ?
Mo3 O10 Mo1 94.17(10) . . ?
Mo3 O10 H10 117.7 . . ?
C6 C10 H10A 119.6 . . ?
C17 C10 C6 120.9(4) . . ?
C17 C10 H10A 119.6 . . ?
Mo1 O11 Mo2 93.31(10) 2_676 . ?
Mo1 O11 H11 118.5 2_676 . ?
Cr1 O11 Mo1 102.19(12) . 2_676 ?
Cr1 O11 Mo2 101.60(11) . . ?
Cr1 O11 H11 118.5 . . ?
Mo2 O11 H11 118.5 . . ?
N5 C11 H11A 125.0 . . ?
C3 C11 N5 110.0(4) . . ?
C3 C11 H11A 125.0 . . ?
Cr1 O12 Mo2 102.87(12) . 2_676 ?
Cr1 O12 Mo3 101.57(11) . 2_676 ?
Cr1 O12 H12 118.3 . . ?
Mo2 O12 Mo3 93.57(11) 2_676 2_676 ?
Mo2 O12 H12 118.3 2_676 . ?
Mo3 O12 H12 118.3 2_676 . ?
C4 C12 C15 120.2(4) . . ?
C4 C12 C16 133.4(4) . . ?
C15 C12 C16 106.4(3) . . ?
C7 C13 N2 118.1(4) . . ?
C9 C13 N2 120.3(4) . . ?
C9 C13 C7 121.6(4) . . ?
N5 C14 N2 111.6(4) . . ?
N5 C14 H14 124.2 . . ?
N2 C14 H14 124.2 . . ?
N3 C15 C12 108.9(4) . . ?
N3 C15 C17 129.9(4) . . ?
C17 C15 C12 121.2(4) . . ?
C9 C16 C12 133.7(4) . . ?
C9 C16 C18 120.1(4) . . ?
C18 C16 C12 106.2(3) . . ?
C10 C17 C15 117.8(4) . . ?
C10 C17 H17 121.1 . . ?
C15 C17 H17 121.1 . . ?
N3 C18 C5 128.3(4) . . ?
N3 C18 C16 109.3(3) . . ?
C5 C18 C16 122.4(4) . . ?
H3WA O3W H3WB 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
N5 Ni1 2.051(3) . ?
N5 C11 1.379(5) . ?
N5 C14 1.320(5) . ?
N4 C2 1.371(6) . ?
N4 C6 1.436(5) . ?
N4 C8 1.353(5) . ?
N3 H3 0.8600 . ?
N3 C15 1.375(5) . ?
N3 C18 1.379(5) . ?
N2 C3 1.372(5) . ?
N2 C13 1.435(5) . ?
N2 C14 1.354(5) . ?
N1 Ni1 2.065(3) 1_645 ?
N1 C1 1.378(6) . ?
N1 C8 1.318(6) . ?
Mo1 O1 1.698(3) . ?
Mo1 O4 1.722(3) . ?
Mo1 O8 1.922(3) . ?
Mo1 O9 1.963(3) 2_676 ?
Mo1 O10 2.269(3) . ?
Mo1 O11 2.263(3) 2_676 ?
Ni1 O1W 2.082(4) . ?
Ni1 O2W 2.104(3) . ?
Ni1 O5 2.085(3) . ?
Ni1 O6 2.082(3) 2_666 ?
Cr1 O10 1.971(3) 2_676 ?
Cr1 O10 1.971(3) . ?
Cr1 O11 1.970(3) . ?
Cr1 O11 1.970(3) 2_676 ?
Cr1 O12 1.978(3) 2_676 ?
Cr1 O12 1.978(3) . ?
O1W H1WA 0.8547 . ?
O1W H1WB 0.8547 . ?
C1 H1 0.9300 . ?
C1 C2 1.353(6) . ?
Mo2 O2 1.698(3) . ?
Mo2 O5 1.727(3) . ?
Mo2 O7 1.954(3) . ?
Mo2 O9 1.902(3) . ?
Mo2 O11 2.297(3) . ?
Mo2 O12 2.253(3) 2_676 ?
O2W H2WA 0.8650 . ?
O2W H2WB 0.8648 . ?
C2 H2 0.9300 . ?
Mo3 O3 1.702(3) . ?
Mo3 O6 1.725(3) . ?
Mo3 O7 1.910(3) . ?
Mo3 O8 1.970(3) . ?
Mo3 O10 2.235(3) . ?
Mo3 O12 2.297(3) 2_676 ?
C3 H3A 0.9300 . ?
C3 C11 1.352(6) . ?
C4 H4 0.9300 . ?
C4 C6 1.382(6) . ?
C4 C12 1.383(6) . ?
C5 H5 0.9300 . ?
C5 C7 1.376(6) . ?
C5 C18 1.387(6) . ?
C6 C10 1.404(6) . ?
C7 H7 0.9300 . ?
C7 C13 1.394(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C13 1.391(5) . ?
C9 C16 1.396(5) . ?
O10 H10 0.9800 . ?
C10 H10A 0.9300 . ?
C10 C17 1.383(6) . ?
O11 H11 0.9800 . ?
C11 H11A 0.9300 . ?
O12 H12 0.9800 . ?
C12 C15 1.412(5) . ?
C12 C16 1.454(5) . ?
C14 H14 0.9300 . ?
C15 C17 1.398(6) . ?
C16 C18 1.405(5) . ?
C17 H17 0.9300 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8500 . ?
O4WB O5WB 1.178(14) 2_576 ?
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
N4 C6 C10 C17 -179.4(4) . . . . ?
N3 C15 C17 C10 -178.3(5) . . . . ?
N2 C3 C11 N5 -0.8(6) . . . . ?
N1 C1 C2 N4 0.5(6) . . . . ?
Ni1 N5 C11 C3 179.0(3) . . . . ?
Ni1 N5 C14 N2 -178.6(3) . . . . ?
Ni1 N1 C1 C2 -177.2(4) 1_645 . . . ?
Ni1 N1 C8 N4 176.7(3) 1_645 . . . ?
C1 N1 C8 N4 0.5(6) . . . . ?
O2 Mo2 O5 Ni1 67.3(4) . . . . ?
C2 N4 C6 C4 40.3(7) . . . . ?
C2 N4 C6 C10 -139.5(5) . . . . ?
C2 N4 C8 N1 -0.2(6) . . . . ?
O3 Mo3 O6 Ni1 -22.0(9) . . . 2_666 ?
C3 N2 C13 C7 -39.6(7) . . . . ?
C3 N2 C13 C9 141.6(5) . . . . ?
C3 N2 C14 N5 0.0(5) . . . . ?
C4 C6 C10 C17 0.8(7) . . . . ?
C4 C12 C15 N3 179.4(4) . . . . ?
C4 C12 C15 C17 1.1(7) . . . . ?
C4 C12 C16 C9 0.3(9) . . . . ?
C4 C12 C16 C18 -179.9(5) . . . . ?
C5 C7 C13 N2 -179.2(4) . . . . ?
C5 C7 C13 C9 -0.4(7) . . . . ?
C6 N4 C2 C1 -178.3(4) . . . . ?
C6 N4 C8 N1 177.9(4) . . . . ?
C6 C4 C12 C15 -0.8(7) . . . . ?
C6 C4 C12 C16 179.7(5) . . . . ?
C6 C10 C17 C15 -0.5(7) . . . . ?
O7 Mo2 O5 Ni1 -35.7(4) . . . . ?
O7 Mo3 O6 Ni1 -126.2(8) . . . 2_666 ?
C7 C5 C18 N3 178.1(4) . . . . ?
C7 C5 C18 C16 0.0(7) . . . . ?
O8 Mo3 O6 Ni1 79.0(9) . . . 2_666 ?
C8 N4 C2 C1 -0.1(6) . . . . ?
C8 N4 C6 C4 -137.5(5) . . . . ?
C8 N4 C6 C10 42.7(7) . . . . ?
C8 N1 C1 C2 -0.6(6) . . . . ?
O9 Mo2 O5 Ni1 169.5(3) . . . . ?
C9 C16 C18 N3 179.9(4) . . . . ?
C9 C16 C18 C5 -1.6(7) . . . . ?
O10 Mo3 O6 Ni1 129.9(7) . . . 2_666 ?
O11 Mo2 O5 Ni1 -118.7(4) . . . . ?
C11 N5 C14 N2 -0.5(5) . . . . ?
O12 Mo2 O5 Ni1 -86.6(5) 2_676 . . . ?
O12 Mo3 O6 Ni1 162.4(9) 2_676 . . 2_666 ?
C12 C4 C6 N4 -179.9(4) . . . . ?
C12 C4 C6 C10 -0.1(7) . . . . ?
C12 C15 C17 C10 -0.5(7) . . . . ?
C12 C16 C18 N3 0.2(5) . . . . ?
C12 C16 C18 C5 178.6(4) . . . . ?
C13 N2 C3 C11 176.1(4) . . . . ?
C13 N2 C14 N5 -175.5(4) . . . . ?
C13 C9 C16 C12 -178.2(5) . . . . ?
C13 C9 C16 C18 2.1(7) . . . . ?
C14 N5 C11 C3 0.8(5) . . . . ?
C14 N2 C3 C11 0.5(5) . . . . ?
C14 N2 C13 C7 135.1(5) . . . . ?
C14 N2 C13 C9 -43.6(7) . . . . ?
C15 N3 C18 C5 -179.1(4) . . . . ?
C15 N3 C18 C16 -0.8(5) . . . . ?
C15 C12 C16 C9 -179.2(5) . . . . ?
C15 C12 C16 C18 0.5(5) . . . . ?
C16 C9 C13 N2 177.6(4) . . . . ?
C16 C9 C13 C7 -1.2(7) . . . . ?
C16 C12 C15 N3 -1.0(5) . . . . ?
C16 C12 C15 C17 -179.2(4) . . . . ?
C18 N3 C15 C12 1.1(5) . . . . ?
C18 N3 C15 C17 179.1(5) . . . . ?
C18 C5 C7 C13 1.0(7) . . . . ?
