#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:46:00 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228930 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/95/7229562.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_7229562
loop_
_publ_author_name
'Wang, Xiu-Li'
'Song, Ge'
'Lin, Hong-Yan'
'Wang, Xiang'
'Liu, Guo-Cheng'
'Rong, Xing'
_publ_section_title
;
 Solvent-controlled synthesis of various Anderson-type
 polyoxometalate-based metal--organic complexes with excellent capacity
 for the chromatographic separation of dyes
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              51
_journal_paper_doi               10.1039/C7CE01092C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety
'Co Cr H14 Mo6 O28, Cr H6 Mo6 O24, C24 H30 Co2 N6 O12, 7(H2 O), 2(C2 H6 O)'
_chemical_formula_sum            'C28 H76 Co3 Cr2 Mo12 N6 O73'
_chemical_formula_weight         3097.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-10-14
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-11-10 deposited with the CCDC.
2017-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                106.0600(10)
_cell_angle_beta                 97.8180(10)
_cell_angle_gamma                111.8130(10)
_cell_formula_units_Z            1
_cell_length_a                   12.3636(5)
_cell_length_b                   13.0466(5)
_cell_length_c                   14.4949(5)
_cell_measurement_reflns_used    8814
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      2.14
_cell_volume                     2009.83(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14801
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         1.799
_exptl_absorpt_coefficient_mu    2.789
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1503
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.893
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.113
_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     618
_refine_ls_number_reflns         9866
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0365P)²+2.6676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8622
_reflns_number_total             9866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01092c2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7229561--7229565.cif.'
_cod_database_code               7229562
_shelx_shelxl_version_number     2014/7
_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, H23 of O23, H24 of O24, H27 of O27, H9A of O9, H10A of O10,
   H12A of O12, {H5WA,H5WB} of O5W, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H1WA,H1WB} of O1W, {H2WA,H2WB} of O2W, H30 of O30,
  H29 of O29, {H4WA,H4WB} of O4W, {H3WA,H3WB} of O3W, {H8WA,H8WB} of O8W, {H7WA,
  H7WB} of O7W, {H6WA,H6WB} of O6W
2. Restrained distances
 C16-C15 = C13-C14
 1.52 with sigma of 0.02
 C16-O29 = O30-C13
 1.42 with sigma of 0.02
 H10B-O10W
 0.85 with sigma of 0.001
 O10W-H10C
 0.85 with sigma of 0.001
 O30-C13 = C16-O29
 1.402 with sigma of 0.02
 H10C-H10B
 1.389 with sigma of 0.02
 C13-C14
 1.52 with sigma of 0.02
 C15-O29 = C14-O30
 2.52 with sigma of 0.04
3. Rigid bond restraints
 O29, C15, C16, O30, C13, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O29 \\sim C15 \\sim C16 \\sim O30 \\sim C13 \\sim C14: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: O6W(0.5) H6WA(0.5) H6WB(0.5) O29(0.5) H29(0.5) C15(0.5) H15A(0.5)
 H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5) H16B(0.5) O30(0.5) H30(0.5) C13(0.5)
 H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
6.a Riding coordinates:
 O5W(H5WA,H5WB)
6.b Free rotating group:
 O6W(H6WA,H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB)
6.c Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
6.d Ternary CH refined with riding coordinates:
 O23(H23), O24(H24), O27(H27), O9(H9A), O10(H10A), O12(H12A)
6.e Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C13(H13A,H13B)
6.f Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
6.g Tetrahedral OH refined with riding coordinates:
 O29(H29), O30(H30)
6.h Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C)
;
_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 1.17247(2) 0.59117(2) 0.85218(2) 0.01947(6) Uani 1 1 d . . . . .
Mo2 Mo 1.20590(2) 0.40006(2) 0.95075(2) 0.02108(6) Uani 1 1 d . . . . .
Mo3 Mo 0.96054(3) 0.68428(2) 0.89512(2) 0.02348(7) Uani 1 1 d . . . . .
Co1 Co 1.0000 1.0000 1.0000 0.03057(15) Uani 1 2 d S T P . .
Cr1 Cr 1.0000 0.5000 1.0000 0.01332(12) Uani 1 2 d S T P . .
O1W O 1.1728(3) 1.0592(3) 1.0891(3) 0.0640(10) Uani 1 1 d . . . . .
H1WA H 1.1910 1.0227 1.1343 0.096 Uiso 1 1 d GR . . . .
H1WB H 1.2176 1.1363 1.1388 0.096 Uiso 1 1 d GR . . . .
O2W O 1.0727(3) 1.0241(3) 0.8848(2) 0.0436(7) Uani 1 1 d . . . . .
H2WA H 1.1289 0.9957 0.8779 0.065 Uiso 1 1 d GR . . . .
H2WB H 1.1168 1.1012 0.8958 0.065 Uiso 1 1 d GR . . . .
O17 O 1.1786(3) 0.2557(2) 0.89457(19) 0.0359(6) Uani 1 1 d . . . . .
O18 O 1.1937(2) 0.4023(2) 1.08501(17) 0.0259(5) Uani 1 1 d . . . . .
O19 O 1.1570(2) 0.43430(19) 0.83637(16) 0.0225(4) Uani 1 1 d . . . . .
O20 O 1.3588(2) 0.4770(3) 0.9834(2) 0.0380(6) Uani 1 1 d . . . . .
O21 O 1.1295(2) 0.5721(2) 0.72854(17) 0.0297(5) Uani 1 1 d . . . . .
O22 O 1.3246(2) 0.6715(2) 0.88955(19) 0.0347(6) Uani 1 1 d . . . . .
O23 O 0.97692(18) 0.51236(18) 0.86701(15) 0.0173(4) Uani 1 1 d . . . . .
H23 H 0.9162 0.4430 0.8114 0.021 Uiso 1 1 calc R . . . .
O24 O 1.17355(18) 0.56676(18) 1.00433(15) 0.0182(4) Uani 1 1 d . . . . .
H24 H 1.2308 0.6323 1.0644 0.022 Uiso 1 1 calc R . . . .
O25 O 1.1287(2) 0.71631(19) 0.91205(17) 0.0259(5) Uani 1 1 d . . . . .
O26 O 0.9151(3) 0.6572(3) 0.7721(2) 0.0458(7) Uani 1 1 d . . . . .
O27 O 0.99271(19) 0.65339(18) 1.04482(15) 0.0196(4) Uani 1 1 d . . . . .
H27 H 1.0564 0.7177 1.1022 0.024 Uiso 1 1 calc R . . . .
O28 O 0.9827(3) 0.8268(2) 0.9553(2) 0.0415(7) Uani 1 1 d . . . . .
Mo4 Mo 0.39486(3) -0.28426(2) 0.46838(3) 0.02926(7) Uani 1 1 d . . . . .
Mo5 Mo 0.66635(3) 0.20514(2) 0.72335(2) 0.03114(8) Uani 1 1 d . . . . .
Mo6 Mo 0.54612(3) -0.08238(3) 0.69494(3) 0.03074(7) Uani 1 1 d . . . . .
Cr2 Cr 0.5000 0.0000 0.5000 0.02226(15) Uani 1 2 d S T P . .
O4 O 0.4796(2) -0.3586(2) 0.4861(2) 0.0419(7) Uani 1 1 d . . . . .
O5 O 0.2483(2) -0.3876(2) 0.4336(2) 0.0412(7) Uani 1 1 d . . . . .
O6 O 0.3946(2) -0.2068(2) 0.6046(2) 0.0329(6) Uani 1 1 d . . . . .
O8 O 0.4972(3) -0.0522(3) 0.7989(2) 0.0486(7) Uani 1 1 d . . . . .
O9 O 0.34375(19) -0.14034(18) 0.44214(18) 0.0249(5) Uani 1 1 d . . . . .
H9A H 0.2726 -0.1345 0.4613 0.030 Uiso 1 1 calc R . . . .
O10 O 0.55984(19) -0.10822(19) 0.53445(18) 0.0259(5) Uani 1 1 d . . . . .
H10A H 0.6360 -0.1053 0.5203 0.031 Uiso 1 1 calc R . . . .
O11 O 0.6284(3) -0.1583(2) 0.7125(2) 0.0446(7) Uani 1 1 d . . . . .
O12 O 0.4846(2) 0.04114(19) 0.63856(18) 0.0273(5) Uani 1 1 d . . . . .
H12A H 0.4098 0.0453 0.6500 0.033 Uiso 1 1 calc R . . . .
O13 O 0.6852(2) 0.0676(2) 0.7242(2) 0.0341(6) Uani 1 1 d . . . . .
O14 O 0.6310(3) 0.2457(3) 0.8341(2) 0.0425(7) Uani 1 1 d . . . . .
O15 O 0.5838(2) 0.2758(2) 0.6580(2) 0.0337(6) Uani 1 1 d . . . . .
O16 O 0.8157(2) 0.2988(2) 0.7478(2) 0.0432(7) Uani 1 1 d . . . . .
Co2 Co 0.97488(4) 0.24353(4) 0.46954(3) 0.02003(9) Uani 1 1 d . . . . .
O1 O 0.8665(2) -0.2797(2) 0.41501(17) 0.0267(5) Uani 1 1 d . . . . .
O2 O 0.7507(2) -0.0838(2) 0.46434(19) 0.0291(5) Uani 1 1 d . . . . .
O3 O 0.83182(19) 0.10856(19) 0.48563(17) 0.0237(5) Uani 1 1 d . . . . .
O3W O 0.9590(2) 0.3671(3) 0.5794(2) 0.0451(7) Uani 1 1 d . . . . .
H3WA H 0.8988 0.3840 0.5581 0.068 Uiso 1 1 d GR . . . .
H3WB H 1.0231 0.4366 0.5989 0.068 Uiso 1 1 d GR . . . .
O4W O 1.0973(2) 0.3560(2) 0.4233(2) 0.0341(6) Uani 1 1 d . . . . .
H4WA H 1.0745 0.3363 0.3584 0.051 Uiso 1 1 d GR . . . .
H4WB H 1.1653 0.3488 0.4326 0.051 Uiso 1 1 d GR . . . .
O5W O 0.8317(2) 0.2489(2) 0.36208(18) 0.0300(5) Uani 1 1 d . . . . .
H5WA H 0.7568 0.2207 0.3594 0.036 Uiso 1 1 d R . . . .
H5WB H 0.8825 0.3037 0.3689 0.036 Uiso 1 1 d R . . . .
N1 N 0.9912(2) 0.0890(2) 0.38874(19) 0.0202(5) Uani 1 1 d . . . . .
N2 N 0.7225(2) -0.2843(2) 0.29591(19) 0.0203(5) Uani 1 1 d . . . . .
H2 H 0.7085 -0.2452 0.2605 0.024 Uiso 1 1 calc R . . . .
N3 N 0.4216(2) -0.5219(3) 0.2056(2) 0.0298(6) Uani 1 1 d . . . . .
H3 H 0.3522 -0.5359 0.1707 0.036 Uiso 1 1 calc R . . . .
C1 C 0.8232(3) 0.0036(3) 0.4524(2) 0.0190(6) Uani 1 1 d . . . . .
C2 C 0.9126(2) -0.0116(3) 0.3950(2) 0.0177(5) Uani 1 1 d . . . . .
C3 C 0.9184(3) -0.1185(3) 0.3565(2) 0.0189(6) Uani 1 1 d . . . . .
C4 C 1.0123(3) -0.1206(3) 0.3125(2) 0.0234(6) Uani 1 1 d . . . . .
H4 H 1.0204 -0.1904 0.2879 0.028 Uiso 1 1 calc R . . . .
C5 C 1.0918(3) -0.0176(3) 0.3065(2) 0.0270(7) Uani 1 1 d . . . . .
H5 H 1.1542 -0.0171 0.2770 0.032 Uiso 1 1 calc R . . . .
C6 C 1.0785(3) 0.0855(3) 0.3447(3) 0.0264(7) Uani 1 1 d . . . . .
H6 H 1.1322 0.1545 0.3394 0.032 Uiso 1 1 calc R . . . .
C7 C 0.8326(3) -0.2336(3) 0.3603(2) 0.0201(6) Uani 1 1 d . . . . .
C8 C 0.6282(3) -0.3937(3) 0.2801(2) 0.0197(6) Uani 1 1 d . . . . .
C9 C 0.6411(3) -0.4790(3) 0.3142(3) 0.0320(8) Uani 1 1 d . . . . .
H9 H 0.7160 -0.4651 0.3512 0.038 Uiso 1 1 calc R . . . .
C10 C 0.5416(4) -0.5848(4) 0.2926(3) 0.0449(10) Uani 1 1 d . . . . .
H10 H 0.5498 -0.6428 0.3145 0.054 Uiso 1 1 calc R . . . .
C11 C 0.4309(3) -0.6045(3) 0.2391(3) 0.0404(9) Uani 1 1 d . . . . .
H11 H 0.3632 -0.6745 0.2263 0.049 Uiso 1 1 calc R . . . .
C12 C 0.5150(3) -0.4183(3) 0.2236(2) 0.0248(6) Uani 1 1 d . . . . .
H12 H 0.5044 -0.3632 0.1987 0.030 Uiso 1 1 calc R . . . .
O6W O 1.1839(7) 0.8592(7) 1.1046(6) 0.068(2) Uani 0.5 1 d . . . . .
H6WA H 1.2262 0.8373 1.0691 0.103 Uiso 0.5 1 d G . . . .
H6WB H 1.2274 0.8863 1.1641 0.103 Uiso 0.5 1 d G . . . .
O7W O 1.3220(3) 0.3920(3) 0.4344(3) 0.0609(10) Uani 1 1 d . . . . .
H7WA H 1.3672 0.4654 0.4642 0.091 Uiso 1 1 d G . . . .
H7WB H 1.3634 0.3581 0.4527 0.091 Uiso 1 1 d G . . . .
O8W O 1.2261(3) 0.9365(3) 0.8256(3) 0.0626(9) Uani 1 1 d . . . . .
H8WA H 1.1722 0.8716 0.7829 0.094 Uiso 1 1 d G . . . .
H8WB H 1.2918 0.9298 0.8262 0.094 Uiso 1 1 d G . . . .
O10W O 0.3532(3) 0.1231(3) 0.7696(3) 0.0534(8) Uani 1 1 d D . . . .
H10B H 0.2955(12) 0.1171(18) 0.7968(13) 0.27(7) Uiso 1 1 d D . . . .
H10C H 0.385(2) 0.0836(16) 0.7910(11) 0.42(12) Uiso 1 1 d D . . . .
O29 O 0.3947(11) -0.0859(10) 1.0004(9) 0.134(4) Uani 0.5 1 d D U . A 1
H29 H 0.3796 -0.1458 1.0142 0.201 Uiso 0.5 1 calc R . . A 1
C15 C 0.3725(11) 0.0755(11) 1.0182(10) 0.113(4) Uani 0.5 1 d D U . A 1
H15A H 0.4569 0.1086 1.0514 0.169 Uiso 0.5 1 calc GR . . A 1
H15B H 0.3353 0.1190 1.0558 0.169 Uiso 0.5 1 calc GR . . A 1
H15C H 0.3633 0.0800 0.9528 0.169 Uiso 0.5 1 calc GR . . A 1
C16 C 0.3120(10) -0.0536(9) 1.0096(7) 0.066(3) Uani 0.5 1 d D U . A 1
H16A H 0.2866 -0.0606 1.0689 0.079 Uiso 0.5 1 calc R . . A 1
H16B H 0.2426 -0.0994 0.9518 0.079 Uiso 0.5 1 calc R . . A 1
O30 O 0.4526(5) 0.2856(6) 0.9651(5) 0.0527(16) Uani 0.5 1 d D U . B 2
H30 H 0.4499 0.2384 0.9129 0.079 Uiso 0.5 1 calc R . . B 2
C13 C 0.3912(13) 0.2278(12) 1.0159(9) 0.113(4) Uani 0.5 1 d D U . B 2
H13A H 0.3123 0.1805 0.9685 0.135 Uiso 0.5 1 calc R . . B 2
H13B H 0.3812 0.2896 1.0642 0.135 Uiso 0.5 1 calc R . . B 2
C14 C 0.3965(13) 0.1524(12) 1.0710(11) 0.126(4) Uani 0.5 1 d D U . B 2
H14A H 0.3257 0.0785 1.0423 0.189 Uiso 0.5 1 calc GR . . B 2
H14B H 0.4002 0.1900 1.1392 0.189 Uiso 0.5 1 calc GR . . B 2
H14C H 0.4672 0.1386 1.0683 0.189 Uiso 0.5 1 calc GR . . B 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'
Co Co 0.3494 0.9721 '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'
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
O19 Mo1 O23 82.37(8) . . y
O19 Mo1 O24 71.46(8) . . y
O21 Mo1 O19 98.57(10) . . y
O21 Mo1 O23 94.92(10) . . y
O21 Mo1 O24 162.30(10) . . y
O21 Mo1 O25 100.48(11) . . y
O22 Mo1 O19 102.01(11) . . y
O22 Mo1 O21 105.84(12) . . y
O22 Mo1 O23 157.73(10) . . y
O22 Mo1 O24 90.79(10) . . y
O22 Mo1 O25 97.82(12) . . y
O24 Mo1 O23 69.69(7) . . y
O25 Mo1 O19 147.49(9) . . y
O25 Mo1 O23 69.99(8) . . y
O25 Mo1 O24 82.84(9) . . y
O17 Mo2 O18 100.23(11) . . y
O17 Mo2 O19 99.86(11) . . y
O17 Mo2 O24 160.70(11) . . y
O17 Mo2 O27 91.57(11) . 2_767 y
O18 Mo2 O24 81.03(9) . . y
O18 Mo2 O27 70.83(8) . 2_767 y
O19 Mo2 O18 148.21(9) . . y
O19 Mo2 O24 72.03(8) . . y
O19 Mo2 O27 84.24(8) . 2_767 y
O20 Mo2 O17 105.17(14) . . y
O20 Mo2 O18 95.75(11) . . y
O20 Mo2 O19 102.44(11) . . y
O20 Mo2 O24 93.80(11) . . y
O20 Mo2 O27 160.39(11) . 2_767 y
O24 Mo2 O27 70.50(7) . 2_767 y
O18 Mo3 O23 83.91(9) 2_767 . y
O18 Mo3 O27 71.00(8) 2_767 . y
O23 Mo3 O27 70.79(7) . . y
O25 Mo3 O18 148.51(9) . 2_767 y
O25 Mo3 O23 71.32(8) . . y
O25 Mo3 O27 82.43(9) . . y
O26 Mo3 O18 98.81(13) . 2_767 y
O26 Mo3 O23 92.49(12) . . y
O26 Mo3 O25 101.33(12) . . y
O26 Mo3 O27 160.90(13) . . y
O26 Mo3 O28 106.13(15) . . y
O28 Mo3 O18 100.39(12) . 2_767 y
O28 Mo3 O23 159.85(12) . . y
O28 Mo3 O25 96.96(12) . . y
O28 Mo3 O27 91.84(11) . . y
O1W Co1 O1W 180.00(19) 2_777 . y
O1W Co1 O28 89.83(14) 2_777 . y
O1W Co1 O28 90.17(14) . . y
O1W Co1 O28 90.17(14) 2_777 2_777 y
O1W Co1 O28 89.83(14) . 2_777 y
O2W Co1 O1W 89.04(14) . . y
O2W Co1 O1W 89.04(14) 2_777 2_777 y
O2W Co1 O1W 90.96(14) 2_777 . y
O2W Co1 O1W 90.96(14) . 2_777 y
O2W Co1 O2W 180.00(17) . 2_777 y
O2W Co1 O28 90.01(11) . 2_777 y
O2W Co1 O28 89.99(11) 2_777 2_777 y
O2W Co1 O28 89.99(11) . . y
O2W Co1 O28 90.01(11) 2_777 . y
O28 Co1 O28 180.0 . 2_777 y
O23 Cr1 O23 180.00(13) 2_767 . y
O23 Cr1 O24 84.14(8) . . y
O23 Cr1 O24 84.14(8) 2_767 2_767 y
O23 Cr1 O24 95.86(8) . 2_767 y
O23 Cr1 O24 95.86(8) 2_767 . y
O24 Cr1 O24 180.0 . 2_767 y
O27 Cr1 O23 95.23(9) . 2_767 y
O27 Cr1 O23 84.77(9) 2_767 2_767 y
O27 Cr1 O23 84.76(9) . . y
O27 Cr1 O23 95.23(9) 2_767 . y
O27 Cr1 O24 95.26(9) . . y
O27 Cr1 O24 84.74(9) . 2_767 y
O27 Cr1 O24 84.74(9) 2_767 . y
O27 Cr1 O24 95.26(9) 2_767 2_767 y
O27 Cr1 O27 180.0 . 2_767 y
Co1 O1W H1WA 122.6 . . ?
Co1 O1W H1WB 124.1 . . ?
H1WA O1W H1WB 91.8 . . ?
Co1 O2W H2WA 113.0 . . ?
Co1 O2W H2WB 112.1 . . ?
H2WA O2W H2WB 101.3 . . ?
Mo3 O18 Mo2 119.86(12) 2_767 . ?
Mo2 O19 Mo1 119.59(11) . . ?
Mo1 O23 H23 117.7 . . ?
Mo3 O23 Mo1 93.63(7) . . ?
Mo3 O23 H23 117.7 . . ?
Cr1 O23 Mo1 103.15(8) . . ?
Cr1 O23 Mo3 103.33(9) . . ?
Cr1 O23 H23 117.7 . . ?
Mo1 O24 H24 118.4 . . ?
Mo2 O24 Mo1 91.97(7) . . ?
Mo2 O24 H24 118.4 . . ?
Cr1 O24 Mo1 103.02(8) . . ?
Cr1 O24 Mo2 102.29(9) . . ?
Cr1 O24 H24 118.4 . . ?
Mo1 O25 Mo3 119.80(11) . . ?
Mo2 O27 Mo3 93.49(8) 2_767 . ?
Mo2 O27 H27 118.5 2_767 . ?
Mo3 O27 H27 118.5 . . ?
Cr1 O27 Mo2 102.46(9) . 2_767 ?
Cr1 O27 Mo3 101.10(9) . . ?
Cr1 O27 H27 118.5 . . ?
Mo3 O28 Co1 168.64(18) . . ?
O4 Mo4 O6 101.96(13) . . y
O4 Mo4 O9 160.26(10) . . y
O4 Mo4 O10 91.73(11) . . y
O4 Mo4 O15 98.75(13) . 2_656 y
O5 Mo4 O4 104.94(13) . . y
O5 Mo4 O6 95.34(12) . . y
O5 Mo4 O9 93.87(11) . . y
O5 Mo4 O10 161.01(11) . . y
O5 Mo4 O15 100.53(13) . 2_656 y
O6 Mo4 O9 81.85(10) . . y
O6 Mo4 O10 71.93(9) . . y
O10 Mo4 O9 70.83(8) . . y
O15 Mo4 O6 149.62(10) 2_656 . y
O15 Mo4 O9 71.44(9) 2_656 . y
O15 Mo4 O10 85.54(9) 2_656 . y
O9 Mo5 O12 70.39(8) 2_656 . y
O13 Mo5 O9 85.54(10) . 2_656 y
O13 Mo5 O12 71.01(10) . . y
O13 Mo5 O15 148.26(11) . . y
O14 Mo5 O9 163.22(12) . 2_656 y
O14 Mo5 O12 96.97(11) . . y
O14 Mo5 O13 101.08(13) . . y
O14 Mo5 O15 95.90(13) . . y
O15 Mo5 O9 71.64(9) . 2_656 y
O15 Mo5 O12 80.51(10) . . y
O16 Mo5 O9 89.64(11) . 2_656 y
O16 Mo5 O12 157.71(11) . . y
O16 Mo5 O13 98.41(12) . . y
O16 Mo5 O14 104.43(14) . . y
O16 Mo5 O15 103.08(13) . . y
O6 Mo6 O10 71.47(9) . . y
O6 Mo6 O12 84.69(10) . . y
O6 Mo6 O13 148.97(12) . . y
O8 Mo6 O6 98.30(13) . . y
O8 Mo6 O10 160.33(13) . . y
O8 Mo6 O11 105.94(16) . . y
O8 Mo6 O12 92.31(13) . . y
O8 Mo6 O13 100.78(13) . . y
O10 Mo6 O12 70.44(8) . . y
O11 Mo6 O6 102.34(13) . . y
O11 Mo6 O10 92.86(12) . . y
O11 Mo6 O12 159.05(12) . . y
O11 Mo6 O13 95.67(12) . . y
O13 Mo6 O10 82.69(10) . . y
O13 Mo6 O12 70.36(10) . . y
O9 Cr2 O9 180.0 2_656 . y
O9 Cr2 O12 84.17(9) 2_656 . y
O9 Cr2 O12 84.17(9) . 2_656 y
O9 Cr2 O12 95.83(9) . . y
O9 Cr2 O12 95.83(9) 2_656 2_656 y
O10 Cr2 O9 95.46(9) . 2_656 y
O10 Cr2 O9 84.54(9) 2_656 2_656 y
O10 Cr2 O9 95.47(9) 2_656 . y
O10 Cr2 O9 84.54(9) . . y
O10 Cr2 O10 180.0 . 2_656 y
O10 Cr2 O12 95.57(10) 2_656 . y
O10 Cr2 O12 84.43(10) 2_656 2_656 y
O10 Cr2 O12 95.57(10) . 2_656 y
O10 Cr2 O12 84.43(10) . . y
O12 Cr2 O12 180.0 2_656 . y
Mo6 O6 Mo4 117.75(11) . . ?
Mo4 O9 H9A 118.3 . . ?
Mo5 O9 Mo4 92.59(8) 2_656 . ?
Mo5 O9 H9A 118.3 2_656 . ?
Cr2 O9 Mo4 101.60(10) . . ?
Cr2 O9 Mo5 103.58(9) . 2_656 ?
Cr2 O9 H9A 118.3 . . ?
Mo4 O10 Mo6 93.91(8) . . ?
Mo4 O10 H10A 117.8 . . ?
Mo6 O10 H10A 117.8 . . ?
Cr2 O10 Mo4 102.94(10) . . ?
Cr2 O10 Mo6 103.05(9) . . ?
Cr2 O10 H10A 117.8 . . ?
Mo5 O12 H12A 118.5 . . ?
Mo6 O12 Mo5 93.31(9) . . ?
Mo6 O12 H12A 118.5 . . ?
Cr2 O12 Mo5 101.80(9) . . ?
Cr2 O12 Mo6 102.04(9) . . ?
Cr2 O12 H12A 118.5 . . ?
Mo5 O13 Mo6 121.65(13) . . ?
Mo4 O15 Mo5 119.17(12) 2_656 . ?
O1 Co2 O5W 167.70(9) 2_756 . y
O3 Co2 O1 105.11(9) . 2_756 y
O3 Co2 O5W 84.41(9) . . y
O3 Co2 N1 76.94(9) . . y
O3W Co2 O1 82.66(10) . 2_756 y
O3W Co2 O3 91.74(11) . . y
O3W Co2 O5W 89.37(11) . . y
O3W Co2 N1 161.92(12) . . y
O4W Co2 O1 84.22(10) . 2_756 y
O4W Co2 O3 168.03(10) . . y
O4W Co2 O3W 96.97(12) . . y
O4W Co2 O5W 87.47(9) . . y
O4W Co2 N1 96.46(11) . . y
N1 Co2 O1 86.71(9) . 2_756 y
N1 Co2 O5W 103.27(10) . . y
C7 O1 Co2 140.4(2) . 2_756 ?
C1 O3 Co2 118.36(18) . . ?
Co2 O3W H3WA 111.6 . . ?
Co2 O3W H3WB 111.4 . . ?
H3WA O3W H3WB 102.3 . . ?
Co2 O4W H4WA 110.8 . . ?
Co2 O4W H4WB 110.3 . . ?
H4WA O4W H4WB 102.9 . . ?
Co2 O5W H5WA 125.3 . . ?
Co2 O5W H5WB 79.4 . . ?
H5WA O5W H5WB 141.5 . . ?
C2 N1 Co2 114.34(19) . . ?
C6 N1 Co2 126.4(2) . . ?
C6 N1 C2 118.7(3) . . ?
C7 N2 H2 116.4 . . ?
C7 N2 C8 127.2(3) . . ?
C8 N2 H2 116.4 . . ?
C11 N3 H3 118.4 . . ?
C11 N3 C12 123.2(3) . . ?
C12 N3 H3 118.4 . . ?
O2 C1 O3 126.2(3) . . ?
O2 C1 C2 118.4(3) . . ?
O3 C1 C2 115.5(3) . . ?
N1 C2 C1 114.4(3) . . ?
N1 C2 C3 122.4(3) . . ?
C3 C2 C1 123.1(3) . . ?
C2 C3 C4 118.4(3) . . ?
C2 C3 C7 124.8(3) . . ?
C4 C3 C7 116.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
N1 C6 C5 122.2(3) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
O1 C7 N2 123.8(3) . . ?
O1 C7 C3 120.7(3) . . ?
N2 C7 C3 115.3(3) . . ?
C9 C8 N2 124.5(3) . . ?
C9 C8 C12 118.6(3) . . ?
C12 C8 N2 116.8(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
N3 C11 C10 119.1(3) . . ?
N3 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
N3 C12 C8 119.4(3) . . ?
N3 C12 H12 120.3 . . ?
C8 C12 H12 120.3 . . ?
H6WA O6W H6WB 104.5 . . ?
H7WA O7W H7WB 104.5 . . ?
H8WA O8W H8WB 104.6 . . ?
H10B O10W H10C 103.8(16) . . ?
C16 O29 H29 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
O29 C16 C15 102.4(11) . . ?
O29 C16 H16A 111.3 . . ?
O29 C16 H16B 111.3 . . ?
C15 C16 H16A 111.3 . . ?
C15 C16 H16B 111.3 . . ?
H16A C16 H16B 109.2 . . ?
C13 O30 H30 109.5 . . ?
O30 C13 H13A 101.8 . . ?
O30 C13 H13B 101.8 . . ?
O30 C13 C14 140.8(15) . . ?
H13A C13 H13B 104.7 . . ?
C14 C13 H13A 101.8 . . ?
C14 C13 H13B 101.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
Mo1 O19 1.927(2) . y
Mo1 O21 1.718(2) . y
Mo1 O22 1.695(2) . y
Mo1 O23 2.316(2) . y
Mo1 O24 2.313(2) . y
Mo1 O25 1.927(2) . y
Mo2 O17 1.711(3) . y
Mo2 O18 1.965(2) . y
Mo2 O19 1.911(2) . y
Mo2 O20 1.699(3) . y
Mo2 O24 2.300(2) . y
Mo2 O27 2.305(2) 2_767 y
Mo3 O18 1.930(2) 2_767 y
Mo3 O23 2.257(2) . y
Mo3 O25 1.928(2) . y
Mo3 O26 1.689(3) . y
Mo3 O27 2.323(2) . y
Mo3 O28 1.718(3) . y
Co1 O1W 2.074(3) . y
Co1 O1W 2.074(3) 2_777 y
Co1 O2W 2.045(3) 2_777 y
Co1 O2W 2.045(3) . y
Co1 O28 2.089(2) 2_777 y
Co1 O28 2.089(2) . y
Cr1 O23 1.9697(19) 2_767 y
Cr1 O23 1.9697(19) . y
Cr1 O24 1.978(2) 2_767 y
Cr1 O24 1.978(2) . y
Cr1 O27 1.966(2) 2_767 y
Cr1 O27 1.966(2) . y
O1W H1WA 0.9578 . ?
O1W H1WB 0.9556 . ?
O2W H2WA 0.9055 . ?
O2W H2WB 0.9024 . ?
O18 Mo3 1.930(2) 2_767 y
O23 H23 0.9800 . ?
O24 H24 0.9800 . ?
O27 Mo2 2.305(2) 2_767 y
O27 H27 0.9800 . ?
Mo4 O4 1.710(3) . y
Mo4 O5 1.707(2) . y
Mo4 O6 1.955(3) . y
Mo4 O9 2.298(2) . y
Mo4 O10 2.263(2) . y
Mo4 O15 1.913(3) 2_656 y
Mo5 O9 2.281(2) 2_656 y
Mo5 O12 2.315(2) . y
Mo5 O13 1.896(3) . y
Mo5 O14 1.715(3) . y
Mo5 O15 1.925(3) . y
Mo5 O16 1.713(3) . y
Mo6 O6 1.938(3) . y
Mo6 O8 1.700(3) . y
Mo6 O10 2.296(2) . y
Mo6 O11 1.702(3) . y
Mo6 O12 2.305(3) . y
Mo6 O13 1.951(2) . y
Cr2 O9 1.967(2) 2_656 y
Cr2 O9 1.967(2) . y
Cr2 O10 1.964(2) . y
Cr2 O10 1.964(2) 2_656 y
Cr2 O12 1.985(2) 2_656 y
Cr2 O12 1.985(2) . y
O9 Mo5 2.281(2) 2_656 y
O9 H9A 0.9800 . ?
O10 H10A 0.9800 . ?
O12 H12A 0.9800 . ?
O15 Mo4 1.913(3) 2_656 y
Co2 O1 2.202(2) 2_756 y
Co2 O3 2.076(2) . y
Co2 O3W 2.018(3) . y
Co2 O4W 2.016(2) . y
Co2 O5W 2.228(2) . y
Co2 N1 2.130(3) . y
O1 Co2 2.202(2) 2_756 y
O1 C7 1.236(4) . ?
O2 C1 1.235(4) . ?
O3 C1 1.277(4) . ?
O3W H3WA 0.8925 . ?
O3W H3WB 0.8909 . ?
O4W H4WA 0.8776 . ?
O4W H4WB 0.8763 . ?
O5W H5WA 0.8506 . ?
O5W H5WB 0.7258 . ?
N1 C2 1.348(4) . ?
N1 C6 1.336(4) . ?
N2 H2 0.8600 . ?
N2 C7 1.344(4) . ?
N2 C8 1.400(4) . ?
N3 H3 0.8600 . ?
N3 C11 1.332(5) . ?
N3 C12 1.338(4) . ?
C1 C2 1.509(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.403(4) . ?
C3 C7 1.503(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(5) . ?
C6 H6 0.9300 . ?
C8 C9 1.387(5) . ?
C8 C12 1.393(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
O6W H6WA 0.8504 . ?
O6W H6WB 0.8504 . ?
O7W H7WA 0.8499 . ?
O7W H7WB 0.8502 . ?
O8W H8WA 0.8499 . ?
O8W H8WB 0.8483 . ?
O10W H10B 0.8501(10) . ?
O10W H10C 0.8501(10) . ?
O29 H29 0.8200 . ?
O29 C16 1.252(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.528(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
O30 H30 0.8200 . ?
O30 C13 1.311(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.442(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
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
O18 Mo3 O28 Co1 -103.9(9) 2_767
O23 Mo3 O28 Co1 155.4(7) .
O25 Mo3 O28 Co1 102.5(9) .
O26 Mo3 O28 Co1 -1.4(9) .
O27 Mo3 O28 Co1 -174.9(9) .
O9 Mo5 O13 Mo6 -88.36(15) 2_656
O12 Mo5 O13 Mo6 -17.57(13) .
O14 Mo5 O13 Mo6 76.07(18) .
O15 Mo5 O13 Mo6 -45.0(3) .
O16 Mo5 O13 Mo6 -177.33(17) .
Co2 O1 C7 N2 -179.3(2) 2_756
Co2 O1 C7 C3 5.7(5) 2_756
Co2 O3 C1 O2 172.7(2) .
Co2 O3 C1 C2 -6.1(3) .
Co2 N1 C2 C1 3.8(3) .
Co2 N1 C2 C3 -172.8(2) .
Co2 N1 C6 C5 170.2(2) .
O2 C1 C2 N1 -177.6(3) .
O2 C1 C2 C3 -1.0(4) .
O3 C1 C2 N1 1.3(4) .
O3 C1 C2 C3 177.9(3) .
N1 C2 C3 C4 2.2(4) .
N1 C2 C3 C7 -179.3(3) .
N2 C8 C9 C10 -178.9(4) .
N2 C8 C12 N3 179.6(3) .
C1 C2 C3 C4 -174.1(3) .
C1 C2 C3 C7 4.4(4) .
C2 N1 C6 C5 -0.9(5) .
C2 C3 C4 C5 -2.1(4) .
C2 C3 C7 O1 -109.3(4) .
C2 C3 C7 N2 75.2(4) .
C3 C4 C5 C6 0.7(5) .
C4 C3 C7 O1 69.2(4) .
C4 C3 C7 N2 -106.2(3) .
C4 C5 C6 N1 0.9(5) .
C6 N1 C2 C1 175.9(3) .
C6 N1 C2 C3 -0.7(4) .
C7 N2 C8 C9 -13.8(5) .
C7 N2 C8 C12 168.2(3) .
C7 C3 C4 C5 179.2(3) .
C8 N2 C7 O1 1.1(5) .
C8 N2 C7 C3 176.4(3) .
C8 C9 C10 C11 -0.8(7) .
C9 C8 C12 N3 1.4(5) .
C9 C10 C11 N3 2.1(7) .
C11 N3 C12 C8 -0.1(5) .
C12 N3 C11 C10 -1.7(6) .
C12 C8 C9 C10 -0.9(5) .
