#------------------------------------------------------------------------------
#$Date: 2022-04-23 01:50:10 +0300 (Sat, 23 Apr 2022) $
#$Revision: 274647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710108.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_7710108
loop_
_publ_author_name
'Zhang, Yue'
'Wang, Xiang'
'Wang, Yue'
'Xu, Na'
'Wang, Xiu-Li'
_publ_section_title
;
 Cobalt complexes tuned by Anderson-type polyoxometalates and bis-amide
 derivative ligands featuring a ‘V’-like connector for
 efficient ampere sensing and the visible-light catalytic reduction of
 Cr(vi)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04341B
_journal_year                    2022
_chemical_formula_moiety         'C50 H45 Al Co2 Mo6 N8 O28, 4(H2 O)'
_chemical_formula_sum            'C50 H53 Al Co2 Mo6 N8 O32'
_chemical_formula_weight         1998.48
_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             2021-12-08
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-12-09 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                106.693(2)
_cell_angle_beta                 90.862(2)
_cell_angle_gamma                99.792(2)
_cell_formula_units_Z            1
_cell_length_a                   6.8930(5)
_cell_length_b                   11.8860(10)
_cell_length_c                   19.7450(16)
_cell_measurement_reflns_used    1186
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     1523.5(2)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10071
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.742
_diffrn_reflns_theta_min         1.819
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.686
_refine_diff_density_min         -2.037
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6438
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0641P)²+1.7031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4156
_reflns_number_total             6438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04341b2.cif
_cod_data_source_block           1
_cod_database_code               7710108
_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,H) groups
2. Restrained distances
 H2WA-H1WB
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H9(0.5)
5.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C1(H1), C4(H4A), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12),
 C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25)
;
_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 -0.22027(10) 0.66704(6) 0.12682(4) 0.01910(18) Uani 1 1 d . . . . .
Mo2 Mo -0.25274(10) 0.69086(6) -0.03256(4) 0.02022(19) Uani 1 1 d . . . . .
Mo3 Mo 0.01782(9) 0.46940(6) 0.15926(4) 0.01963(18) Uani 1 1 d . . . . .
Co1 Co 0.51506(18) 0.45512(11) 0.20914(7) 0.0354(3) Uani 1 1 d . . . . .
Al1 Al 0.000000 0.500000 0.000000 0.0170(7) Uani 1 2 d S . P . .
O9 O -0.0260(8) 0.6623(4) 0.0386(3) 0.0206(12) Uani 1 1 d . . . . .
O11 O -0.0018(7) 0.6324(5) 0.1726(3) 0.0224(13) Uani 1 1 d . . . . .
O15 O -0.0436(7) 0.6833(4) -0.0962(3) 0.0210(12) Uani 1 1 d . . . . .
O6 O -0.3893(7) 0.6456(5) 0.0436(3) 0.0241(13) Uani 1 1 d . . . . .
O5 O -0.2004(7) 0.4950(5) -0.0682(3) 0.0192(12) Uani 1 1 d . . . . .
O10 O -0.1788(8) 0.4728(5) 0.0678(3) 0.0212(13) Uani 1 1 d . . . . .
O7 O -0.2211(9) 0.8405(5) -0.0015(3) 0.0334(15) Uani 1 1 d . . . . .
O3 O -0.4025(8) 0.6115(5) 0.1744(3) 0.0300(14) Uani 1 1 d . . . . .
O1 O 0.2247(8) 0.4945(5) 0.2149(3) 0.0267(13) Uani 1 1 d . . . . .
O2 O -0.4533(8) 0.6437(5) -0.0956(3) 0.0332(15) Uani 1 1 d . . . . .
O4 O -0.1838(8) 0.4268(5) 0.2021(3) 0.0282(14) Uani 1 1 d . . . . .
O12 O -0.1768(8) 0.8170(5) 0.1607(3) 0.0321(15) Uani 1 1 d . . . . .
O13 O 0.1445(9) -0.2586(6) 0.6772(4) 0.0443(18) Uani 1 1 d . . . . .
N1 N 0.5749(10) 0.5488(7) 0.3161(4) 0.0319(18) Uani 1 1 d . . . . .
O14 O 0.7334(10) 0.5776(6) 0.5563(4) 0.0491(19) Uani 1 1 d . . . . .
N2 N -0.3849(10) -0.2916(6) 0.7733(4) 0.0312(18) Uani 1 1 d . . . . .
N3 N 0.7861(11) 0.4077(7) 0.4744(4) 0.0348(18) Uani 1 1 d . . . . .
H3 H 0.789542 0.375510 0.429530 0.042 Uiso 1 1 calc R U . . .
N4 N 0.2386(10) -0.0638(6) 0.7407(4) 0.037(2) Uani 1 1 d . . . . .
H4 H 0.201944 -0.008596 0.773909 0.045 Uiso 1 1 calc R U . . .
C1 C -0.2111(13) -0.2781(8) 0.7427(5) 0.031(2) Uani 1 1 d . . . . .
H1 H -0.180374 -0.343908 0.708768 0.038 Uiso 1 1 calc R U . . .
C2 C 0.1102(12) -0.1692(8) 0.7215(5) 0.028(2) Uani 1 1 d . . . . .
C3 C -0.0764(13) -0.1714(8) 0.7591(5) 0.028(2) Uani 1 1 d . . . . .
C4 C 0.5179(13) -0.1027(8) 0.6634(5) 0.034(2) Uani 1 1 d . . . . .
H4A H 0.462135 -0.182735 0.643028 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7851(12) 0.0608(8) 0.6713(5) 0.028(2) Uani 1 1 d . . . . .
C6 C 0.6353(12) 0.5007(8) 0.3652(5) 0.032(2) Uani 1 1 d . . . . .
H6 H 0.651842 0.421449 0.351082 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6948(14) -0.0562(8) 0.6424(5) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.755996 -0.105906 0.607367 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6961(13) 0.1307(8) 0.7250(5) 0.033(2) Uani 1 1 d . . . . .
H8 H 0.757676 0.209087 0.747263 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4219(13) -0.0299(8) 0.7151(5) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.8345(13) 0.3404(8) 0.5183(5) 0.032(2) Uani 1 1 d . . . . .
C11 C 0.8393(14) 0.2205(9) 0.4874(5) 0.039(2) Uani 1 1 d . . . . .
H11 H 0.812787 0.187646 0.438729 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5865(14) 0.7327(9) 0.4057(5) 0.039(2) Uani 1 1 d . . . . .
H12 H 0.569440 0.811863 0.418431 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8827(14) 0.1485(9) 0.5277(5) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.880766 0.067820 0.505548 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6734(13) 0.5665(8) 0.4366(5) 0.034(2) Uani 1 1 d . . . . .
C15 C 0.9292(13) 0.1943(9) 0.6005(5) 0.034(2) Uani 1 1 d . . . . .
C16 C 0.9704(13) 0.1141(8) 0.6447(5) 0.035(2) Uani 1 1 d . . . . .
H16A H 1.032051 0.050471 0.616257 0.042 Uiso 1 1 calc R U . . .
H16B H 1.061726 0.160271 0.684773 0.042 Uiso 1 1 calc R U . . .
C17 C 0.9261(13) 0.3138(8) 0.6311(5) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.957017 0.346675 0.679552 0.042 Uiso 1 1 calc R U . . .
C18 C 0.8779(13) 0.3878(9) 0.5916(5) 0.035(2) Uani 1 1 d . . . . .
H18 H 0.874752 0.467729 0.614009 0.042 Uiso 1 1 calc R U . . .
C19 C -0.4336(13) -0.1945(8) 0.8185(5) 0.035(2) Uani 1 1 d . . . . .
H19 H -0.555448 -0.200905 0.837973 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5526(13) 0.6631(8) 0.3366(5) 0.039(2) Uani 1 1 d . . . . .
H20 H 0.512674 0.696541 0.302720 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5202(13) 0.0879(8) 0.7464(5) 0.037(2) Uani 1 1 d . . . . .
H21 H 0.463128 0.137872 0.782726 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6461(13) 0.6838(9) 0.4558(5) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.668195 0.729896 0.502969 0.045 Uiso 1 1 calc R U . . .
C23 C -0.3081(14) -0.0849(8) 0.8371(6) 0.043(3) Uani 1 1 d . . . . .
H23 H -0.345176 -0.019007 0.868905 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7352(13) 0.5159(9) 0.4941(5) 0.035(2) Uani 1 1 d . . . . .
C25 C -0.1291(14) -0.0741(8) 0.8083(5) 0.043(3) Uani 1 1 d . . . . .
H25 H -0.042432 -0.001235 0.821809 0.052 Uiso 1 1 calc R U . . .
O1W O 0.3192(13) 0.8121(7) 0.0523(5) 0.071(3) Uani 1 1 d G . . . .
H1WA H 0.346791 0.743008 0.046143 0.106 Uiso 1 1 d G U . . .
H1WB H 0.317495 0.827571 0.012840 0.106 Uiso 1 1 d DG U . . .
O2W O 0.2505(13) 0.9068(8) -0.0600(6) 0.084(3) Uani 1 1 d G U . . .
H2WA H 0.214344 0.971187 -0.037024 0.126 Uiso 1 1 d DG U . . .
H2WB H 0.171392 0.879586 -0.096728 0.126 Uiso 1 1 d G U . . .
H5 H -0.309(14) 0.426(8) -0.079(5) 0.05(3) Uiso 1 1 d . . . . .
H9 H 0.149(19) 0.716(11) 0.056(7) 0.00(3) Uiso 0.5 1 d . . P . .
H10 H -0.277(19) 0.424(11) 0.066(7) 0.10(5) Uiso 1 1 d . . . . .
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'
Al Al 0.0645 0.0514 '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'
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
O9 Mo1 O10 68.03(19) . . ?
O11 Mo1 O9 84.5(2) . . ?
O11 Mo1 O6 151.2(2) . . ?
O11 Mo1 O10 71.4(2) . . ?
O6 Mo1 O9 73.5(2) . . ?
O6 Mo1 O10 83.2(2) . . ?
O3 Mo1 O9 156.5(2) . . ?
O3 Mo1 O11 97.1(3) . . ?
O3 Mo1 O6 96.1(3) . . ?
O3 Mo1 O10 90.2(2) . . ?
O12 Mo1 O9 95.7(2) . . ?
O12 Mo1 O11 99.2(3) . . ?
O12 Mo1 O6 101.1(3) . . ?
O12 Mo1 O10 161.5(2) . . ?
O12 Mo1 O3 107.0(3) . . ?
O9 Mo2 O5 68.53(18) . . ?
O15 Mo2 O9 82.8(2) . . ?
O15 Mo2 O6 151.6(2) . . ?
O15 Mo2 O5 72.4(2) . . ?
O6 Mo2 O9 73.0(2) . . ?
O6 Mo2 O5 85.0(2) . . ?
O7 Mo2 O9 98.3(3) . . ?
O7 Mo2 O15 97.1(3) . . ?
O7 Mo2 O6 100.7(3) . . ?
O7 Mo2 O5 163.7(2) . . ?
O7 Mo2 O2 107.2(3) . . ?
O2 Mo2 O9 154.0(2) . . ?
O2 Mo2 O15 98.5(3) . . ?
O2 Mo2 O6 97.1(3) . . ?
O2 Mo2 O5 87.0(2) . . ?
O11 Mo3 O15 149.0(2) . 2_565 ?
O11 Mo3 O5 80.4(2) . 2_565 ?
O11 Mo3 O10 73.3(2) . . ?
O15 Mo3 O5 72.8(2) 2_565 2_565 ?
O15 Mo3 O10 82.5(2) 2_565 . ?
O10 Mo3 O5 68.75(19) . 2_565 ?
O1 Mo3 O11 97.5(2) . . ?
O1 Mo3 O15 99.1(2) . 2_565 ?
O1 Mo3 O5 92.7(2) . 2_565 ?
O1 Mo3 O10 160.1(3) . . ?
O4 Mo3 O11 99.6(2) . . ?
O4 Mo3 O15 99.8(2) . 2_565 ?
O4 Mo3 O5 158.9(2) . 2_565 ?
O4 Mo3 O10 90.9(2) . . ?
O4 Mo3 O1 108.2(3) . . ?
O3 Co1 O2 85.9(2) 1_655 2_565 ?
O3 Co1 O4 89.3(2) 1_655 1_655 ?
O1 Co1 O3 86.8(2) . 1_655 ?
O1 Co1 O2 90.6(2) . 2_565 ?
O1 Co1 O4 176.1(2) . 1_655 ?
O4 Co1 O2 89.7(2) 1_655 2_565 ?
N1 Co1 O3 93.9(3) . 1_655 ?
N1 Co1 O1 89.7(2) . . ?
N1 Co1 O2 179.7(3) . 2_565 ?
N1 Co1 O4 90.0(2) . 1_655 ?
N1 Co1 N2 95.2(3) . 2_556 ?
N2 Co1 O3 168.0(3) 2_556 1_655 ?
N2 Co1 O1 85.4(3) 2_556 . ?
N2 Co1 O2 85.1(3) 2_556 2_565 ?
N2 Co1 O4 98.5(2) 2_556 1_655 ?
O9 Al1 O9 180.0 2_565 . ?
O5 Al1 O9 95.2(2) . 2_565 ?
O5 Al1 O9 95.2(2) 2_565 . ?
O5 Al1 O9 84.8(2) 2_565 2_565 ?
O5 Al1 O9 84.8(2) . . ?
O5 Al1 O5 180.0 2_565 . ?
O10 Al1 O9 84.2(2) . . ?
O10 Al1 O9 95.8(2) . 2_565 ?
O10 Al1 O9 84.2(2) 2_565 2_565 ?
O10 Al1 O9 95.8(2) 2_565 . ?
O10 Al1 O5 85.7(2) . 2_565 ?
O10 Al1 O5 85.7(2) 2_565 . ?
O10 Al1 O5 94.3(2) . . ?
O10 Al1 O5 94.3(2) 2_565 2_565 ?
O10 Al1 O10 180.0 . 2_565 ?
Mo1 O9 Mo2 94.4(2) . . ?
Mo1 O9 H9 115(6) . . ?
Mo2 O9 H9 130(6) . . ?
Al1 O9 Mo1 106.1(2) . . ?
Al1 O9 Mo2 105.2(2) . . ?
Al1 O9 H9 104(6) . . ?
Mo1 O11 Mo3 118.6(3) . . ?
Mo3 O15 Mo2 118.7(3) 2_565 . ?
Mo1 O6 Mo2 114.0(3) . . ?
Mo2 O5 H5 123(5) . . ?
Mo3 O5 Mo2 91.2(2) 2_565 . ?
Mo3 O5 H5 119(6) 2_565 . ?
Al1 O5 Mo2 101.5(2) . . ?
Al1 O5 Mo3 101.8(2) . 2_565 ?
Al1 O5 H5 116(6) . . ?
Mo1 O10 H10 113(9) . . ?
Mo3 O10 Mo1 91.20(19) . . ?
Mo3 O10 H10 106(10) . . ?
Al1 O10 Mo1 101.5(3) . . ?
Al1 O10 Mo3 103.8(2) . . ?
Al1 O10 H10 134(9) . . ?
Mo1 O3 Co1 138.1(3) . 1_455 ?
Mo3 O1 Co1 138.3(3) . . ?
Mo2 O2 Co1 138.3(3) . 2_565 ?
Mo3 O4 Co1 136.8(3) . 1_455 ?
C6 N1 Co1 123.7(6) . . ?
C20 N1 Co1 117.5(7) . . ?
C20 N1 C6 118.8(8) . . ?
C1 N2 Co1 122.4(6) . 2_556 ?
C19 N2 Co1 114.3(6) . 2_556 ?
C19 N2 C1 117.7(7) . . ?
C10 N3 H3 116.1 . . ?
C24 N3 H3 116.1 . . ?
C24 N3 C10 127.8(8) . . ?
C2 N4 H4 114.7 . . ?
C2 N4 C9 130.6(8) . . ?
C9 N4 H4 114.7 . . ?
N2 C1 H1 118.2 . . ?
N2 C1 C3 123.7(8) . . ?
C3 C1 H1 118.2 . . ?
O13 C2 N4 122.8(8) . . ?
O13 C2 C3 121.5(8) . . ?
N4 C2 C3 115.7(8) . . ?
C1 C3 C2 118.0(8) . . ?
C25 C3 C1 116.7(8) . . ?
C25 C3 C2 125.2(8) . . ?
C7 C4 H4A 120.1 . . ?
C7 C4 C9 119.9(8) . . ?
C9 C4 H4A 120.1 . . ?
C7 C5 C16 122.6(8) . . ?
C8 C5 C7 117.5(8) . . ?
C8 C5 C16 119.8(8) . . ?
N1 C6 H6 119.0 . . ?
N1 C6 C14 122.0(8) . . ?
C14 C6 H6 119.0 . . ?
C4 C7 C5 122.6(9) . . ?
C4 C7 H7 118.7 . . ?
C5 C7 H7 118.7 . . ?
C5 C8 H8 119.4 . . ?
C21 C8 C5 121.3(8) . . ?
C21 C8 H8 119.4 . . ?
C4 C9 N4 126.4(8) . . ?
C4 C9 C21 116.9(8) . . ?
C21 C9 N4 116.7(8) . . ?
C11 C10 N3 118.3(8) . . ?
C11 C10 C18 118.0(9) . . ?
C18 C10 N3 123.7(8) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C13 121.4(9) . . ?
C13 C11 H11 119.3 . . ?
C20 C12 H12 120.5 . . ?
C20 C12 C22 119.0(9) . . ?
C22 C12 H12 120.5 . . ?
C11 C13 H13 119.2 . . ?
C11 C13 C15 121.5(9) . . ?
C15 C13 H13 119.2 . . ?
C6 C14 C24 124.1(9) . . ?
C22 C14 C6 117.5(9) . . ?
C22 C14 C24 118.4(9) . . ?
C13 C15 C16 121.3(9) . . ?
C17 C15 C13 117.1(9) . . ?
C17 C15 C16 121.6(8) . . ?
C5 C16 C15 111.6(8) . . ?
C5 C16 H16A 109.3 . . ?
C5 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C15 C17 H17 118.8 . . ?
C15 C17 C18 122.4(9) . . ?
C18 C17 H17 118.8 . . ?
C10 C18 C17 119.6(9) . . ?
C10 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N2 C19 H19 119.0 . . ?
N2 C19 C23 122.0(9) . . ?
C23 C19 H19 119.0 . . ?
N1 C20 C12 122.3(10) . . ?
N1 C20 H20 118.8 . . ?
C12 C20 H20 118.8 . . ?
C8 C21 C9 121.7(8) . . ?
C8 C21 H21 119.2 . . ?
C9 C21 H21 119.2 . . ?
C12 C22 C14 120.4(9) . . ?
C12 C22 H22 119.8 . . ?
C14 C22 H22 119.8 . . ?
C19 C23 H23 120.2 . . ?
C25 C23 C19 119.6(9) . . ?
C25 C23 H23 120.2 . . ?
O14 C24 N3 124.5(9) . . ?
O14 C24 C14 117.3(9) . . ?
N3 C24 C14 118.1(8) . . ?
C3 C25 H25 119.9 . . ?
C23 C25 C3 120.2(9) . . ?
C23 C25 H25 119.9 . . ?
H1WA O1W H1WB 109.6 . . ?
H2WA O2W H2WB 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 O9 2.206(5) . ?
Mo1 O11 1.907(5) . ?
Mo1 O6 1.930(6) . ?
Mo1 O10 2.336(5) . ?
Mo1 O3 1.735(6) . ?
Mo1 O12 1.686(5) . ?
Mo2 O9 2.219(5) . ?
Mo2 O15 1.923(5) . ?
Mo2 O6 1.942(6) . ?
Mo2 O5 2.324(5) . ?
Mo2 O7 1.681(5) . ?
Mo2 O2 1.749(6) . ?
Mo3 O11 1.908(5) . ?
Mo3 O15 1.922(5) 2_565 ?
Mo3 O5 2.307(5) 2_565 ?
Mo3 O10 2.256(6) . ?
Mo3 O1 1.717(5) . ?
Mo3 O4 1.716(5) . ?
Co1 O3 2.152(6) 1_655 ?
Co1 O1 2.129(5) . ?
Co1 O2 2.208(6) 2_565 ?
Co1 O4 2.159(5) 1_655 ?
Co1 N1 2.083(7) . ?
Co1 N2 2.124(7) 2_556 ?
Al1 O9 1.900(5) . ?
Al1 O9 1.900(5) 2_565 ?
Al1 O5 1.896(5) . ?
Al1 O5 1.896(5) 2_565 ?
Al1 O10 1.892(6) 2_565 ?
Al1 O10 1.892(6) . ?
O9 H9 1.26(13) . ?
O5 H5 0.98(9) . ?
O10 H10 0.81(13) . ?
O13 C2 1.229(10) . ?
N1 C6 1.352(11) . ?
N1 C20 1.338(11) . ?
O14 C24 1.239(10) . ?
N2 C1 1.356(11) . ?
N2 C19 1.338(11) . ?
N3 H3 0.8600 . ?
N3 C10 1.408(12) . ?
N3 C24 1.341(12) . ?
N4 H4 0.8600 . ?
N4 C2 1.355(10) . ?
N4 C9 1.406(11) . ?
C1 H1 0.9300 . ?
C1 C3 1.389(12) . ?
C2 C3 1.494(12) . ?
C3 C25 1.386(12) . ?
C4 H4A 0.9300 . ?
C4 C7 1.371(12) . ?
C4 C9 1.392(12) . ?
C5 C7 1.373(12) . ?
C5 C8 1.372(11) . ?
C5 C16 1.497(12) . ?
C6 H6 0.9300 . ?
C6 C14 1.397(12) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C21 1.355(12) . ?
C9 C21 1.404(11) . ?
C10 C11 1.386(12) . ?
C10 C18 1.401(12) . ?
C11 H11 0.9300 . ?
C11 C13 1.387(14) . ?
C12 H12 0.9300 . ?
C12 C20 1.369(13) . ?
C12 C22 1.373(13) . ?
C13 H13 0.9300 . ?
C13 C15 1.395(12) . ?
C14 C22 1.383(13) . ?
C14 C24 1.515(13) . ?
C15 C16 1.522(12) . ?
C15 C17 1.379(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.406(13) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C23 1.382(12) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C25 1.368(13) . ?
C25 H25 0.9300 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8494 . ?
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
Co1 N1 C6 C14 -179.8(6) . . . . ?
Co1 N1 C20 C12 179.5(7) . . . . ?
Co1 N2 C1 C3 -147.8(7) 2_556 . . . ?
Co1 N2 C19 C23 150.8(8) 2_556 . . . ?
O9 Mo1 O3 Co1 46.9(9) . . . 1_455 ?
O9 Mo2 O2 Co1 -70.5(8) . . . 2_565 ?
O9 Al1 O5 Mo2 -178.6(2) 2_565 . . . ?
O9 Al1 O5 Mo2 1.4(2) . . . . ?
O9 Al1 O5 Mo3 -84.9(2) 2_565 . . 2_565 ?
O9 Al1 O5 Mo3 95.1(2) . . . 2_565 ?
O9 Al1 O10 Mo1 177.3(2) 2_565 . . . ?
O9 Al1 O10 Mo1 -2.7(2) . . . . ?
O9 Al1 O10 Mo3 83.1(2) 2_565 . . . ?
O9 Al1 O10 Mo3 -96.9(2) . . . . ?
O11 Mo1 O3 Co1 -45.7(5) . . . 1_455 ?
O11 Mo3 O1 Co1 -121.3(5) . . . . ?
O11 Mo3 O4 Co1 41.8(5) . . . 1_455 ?
O15 Mo2 O2 Co1 20.4(5) . . . 2_565 ?
O15 Mo3 O1 Co1 32.3(5) 2_565 . . . ?
O15 Mo3 O4 Co1 -113.9(4) 2_565 . . 1_455 ?
O6 Mo1 O3 Co1 108.7(5) . . . 1_455 ?
O6 Mo2 O2 Co1 -135.8(5) . . . 2_565 ?
O5 Mo2 O2 Co1 -51.3(5) . . . 2_565 ?
O5 Mo3 O1 Co1 -40.6(5) 2_565 . . . ?
O5 Mo3 O4 Co1 -46.6(9) 2_565 . . 1_455 ?
O5 Al1 O10 Mo1 93.0(2) 2_565 . . . ?
O5 Al1 O10 Mo1 -87.0(2) . . . . ?
O5 Al1 O10 Mo3 178.8(2) . . . . ?
O5 Al1 O10 Mo3 -1.2(2) 2_565 . . . ?
O10 Mo1 O3 Co1 25.6(5) . . . 1_455 ?
O10 Mo3 O1 Co1 -60.7(9) . . . . ?
O10 Mo3 O4 Co1 -31.4(4) . . . 1_455 ?
O10 Al1 O5 Mo2 85.2(2) . . . . ?
O10 Al1 O5 Mo2 -94.8(2) 2_565 . . . ?
O10 Al1 O5 Mo3 178.9(2) . . . 2_565 ?
O10 Al1 O5 Mo3 -1.1(2) 2_565 . . 2_565 ?
O7 Mo2 O2 Co1 120.6(5) . . . 2_565 ?
O1 Mo3 O4 Co1 143.0(4) . . . 1_455 ?
O4 Mo3 O1 Co1 135.9(5) . . . . ?
O12 Mo1 O3 Co1 -147.7(4) . . . 1_455 ?
O13 C2 C3 C1 0.2(13) . . . . ?
O13 C2 C3 C25 -178.2(9) . . . . ?
N1 C6 C14 C22 0.4(13) . . . . ?
N1 C6 C14 C24 178.0(8) . . . . ?
N2 C1 C3 C2 179.7(8) . . . . ?
N2 C1 C3 C25 -1.8(14) . . . . ?
N2 C19 C23 C25 0.5(16) . . . . ?
N3 C10 C11 C13 -178.9(9) . . . . ?
N3 C10 C18 C17 -179.5(8) . . . . ?
N4 C2 C3 C1 -178.5(8) . . . . ?
N4 C2 C3 C25 3.1(13) . . . . ?
N4 C9 C21 C8 -178.8(9) . . . . ?
C1 N2 C19 C23 -3.6(14) . . . . ?
C1 C3 C25 C23 -1.5(15) . . . . ?
C2 N4 C9 C4 -2.2(16) . . . . ?
C2 N4 C9 C21 179.9(9) . . . . ?
C2 C3 C25 C23 177.0(10) . . . . ?
C4 C9 C21 C8 3.0(15) . . . . ?
C5 C8 C21 C9 0.6(16) . . . . ?
C6 N1 C20 C12 -0.8(13) . . . . ?
C6 C14 C22 C12 -1.0(14) . . . . ?
C6 C14 C24 O14 -168.6(9) . . . . ?
C6 C14 C24 N3 10.8(13) . . . . ?
C7 C4 C9 N4 178.4(9) . . . . ?
C7 C4 C9 C21 -3.7(14) . . . . ?
C7 C5 C8 C21 -3.5(14) . . . . ?
C7 C5 C16 C15 104.4(10) . . . . ?
C8 C5 C7 C4 2.8(15) . . . . ?
C8 C5 C16 C15 -73.6(11) . . . . ?
C9 N4 C2 O13 3.4(16) . . . . ?
C9 N4 C2 C3 -177.9(9) . . . . ?
C9 C4 C7 C5 0.8(15) . . . . ?
C10 N3 C24 O14 4.2(15) . . . . ?
C10 N3 C24 C14 -175.2(8) . . . . ?
C10 C11 C13 C15 -1.9(16) . . . . ?
C11 C10 C18 C17 0.6(13) . . . . ?
C11 C13 C15 C16 178.0(9) . . . . ?
C11 C13 C15 C17 1.3(14) . . . . ?
C13 C15 C16 C5 -88.5(10) . . . . ?
C13 C15 C17 C18 0.2(13) . . . . ?
C15 C17 C18 C10 -1.2(14) . . . . ?
C16 C5 C7 C4 -175.3(9) . . . . ?
C16 C5 C8 C21 174.6(9) . . . . ?
C16 C15 C17 C18 -176.5(8) . . . . ?
C17 C15 C16 C5 88.0(10) . . . . ?
C18 C10 C11 C13 0.9(14) . . . . ?
C19 N2 C1 C3 4.3(14) . . . . ?
C19 C23 C25 C3 2.1(16) . . . . ?
C20 N1 C6 C14 0.5(13) . . . . ?
C20 C12 C22 C14 0.7(14) . . . . ?
C22 C12 C20 N1 0.2(14) . . . . ?
C22 C14 C24 O14 9.0(13) . . . . ?
C22 C14 C24 N3 -171.6(9) . . . . ?
C24 N3 C10 C11 165.6(9) . . . . ?
C24 N3 C10 C18 -14.2(15) . . . . ?
C24 C14 C22 C12 -178.8(8) . . . . ?
