#------------------------------------------------------------------------------
#$Date: 2023-02-02 11:39:24 +0200 (Thu, 02 Feb 2023) $
#$Revision: 280762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/66/8106672.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_8106672
loop_
_publ_author_name
'Huang, Shan-Xiu'
'Zhang, Lan-He'
'Ma, Ming-Jie'
'Dan, Zhao'
_publ_section_title
;
 Crystal structure of
 diaqua-bis(5′-(pyridin-1-ium-4-yl)-1H-[3,3′-bi(1,2,4-triazol)]-2′-ide-κ2
 N,N′)cobalt(II) ---
 bis(5-(pyridin-4-yl-\kN)-1H,1′H-3,3′-bi(1,2,4-triazole))octamolybdate
 -- water (2/1/8), C27H33CoMo4N21O19
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              769
_journal_page_last               771
_journal_paper_doi               10.1515/ncrs-2017-0026
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C27 H33 Co Mo4 N21 O19'
_chemical_formula_weight         1398.43
_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
_cell_angle_alpha                103.8000(10)
_cell_angle_beta                 98.4270(10)
_cell_angle_gamma                110.2780(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1200(6)
_cell_length_b                   13.0412(6)
_cell_length_c                   15.7235(7)
_cell_measurement_reflns_used    549
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.17
_cell_volume                     2191.08(18)
_computing_cell_refinement       'SAINT (Bruker, 2014) [1]'
_computing_data_collection       'SMART Apex2 (Bruker, 2014) [1]'
_computing_data_reduction        'SAINT (Bruker, 2014) [1]'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014) [1]'
_computing_publication_material  'SHELXTL (Sheldrick, 2014) [1]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014) [2]'
_computing_structure_solution    'SHELXS (Sheldrick, 2014) [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27388
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_min         1.851
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_description       prism
_exptl_crystal_F_000             1378
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0309P)²+0.5355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8584
_reflns_number_total             10748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0026_suppl.cif
_cod_data_source_block           a
_cod_database_code               8106672
_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.
;
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.946
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
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
Co1 Co -0.67796(4) 0.02436(4) 0.41320(3) 0.02403(10) Uani 1 1 d . . . . .
Mo1 Mo 1.03797(2) 0.66876(2) 0.90537(2) 0.02005(6) Uani 1 1 d . . . . .
Mo2 Mo 0.84595(2) 0.45650(2) 0.95355(2) 0.01796(6) Uani 1 1 d . . . . .
Mo3 Mo 0.83555(2) 0.70172(2) 1.07239(2) 0.02431(7) Uani 1 1 d . . . . .
Mo4 Mo 0.90904(2) 0.55173(2) 1.19043(2) 0.02235(7) Uani 1 1 d . . . . .
O1 O 1.14753(18) 0.61545(18) 0.84969(13) 0.0244(5) Uani 1 1 d . . . . .
O2 O 1.1140(2) 0.81634(18) 0.94194(14) 0.0297(5) Uani 1 1 d . . . . .
O3 O 0.93404(19) 0.64048(19) 0.80871(14) 0.0293(5) Uani 1 1 d . . . . .
O4 O 1.16846(18) 0.67690(17) 1.03386(13) 0.0230(5) Uani 1 1 d . . . . .
O5 O 0.99514(17) 0.49154(16) 0.91197(12) 0.0192(4) Uani 1 1 d . . . . .
O6 O 0.92478(18) 0.64038(17) 0.97928(13) 0.0209(4) Uani 1 1 d . . . . .
O7 O 0.73852(19) 0.42333(19) 0.85777(14) 0.0284(5) Uani 1 1 d . . . . .
O8 O 0.78325(17) 0.51461(17) 1.04685(13) 0.0225(4) Uani 1 1 d . . . . .
O9 O 0.7955(2) 0.5549(2) 1.24296(16) 0.0368(6) Uani 1 1 d . . . . .
O10 O 1.0318(2) 0.5889(2) 1.27575(14) 0.0333(5) Uani 1 1 d . . . . .
O11 O 0.94863(18) 0.69795(17) 1.16686(13) 0.0243(5) Uani 1 1 d . . . . .
O12 O 0.7136(2) 0.6942(2) 1.11601(17) 0.0410(6) Uani 1 1 d . . . . .
O13 O 0.9033(2) 0.8410(2) 1.07408(16) 0.0391(6) Uani 1 1 d . . . . .
O14 O -0.7079(2) 0.1787(2) 0.43017(19) 0.0463(7) Uani 1 1 d . . . . .
O15 O -0.63864(19) -0.12050(18) 0.39936(14) 0.0271(5) Uani 1 1 d . . . . .
O16 O 0.9871(3) 0.9213(2) 0.8498(2) 0.0699(10) Uani 1 1 d . . . . .
O17 O -0.3812(2) 0.2389(3) 1.14195(18) 0.0731(11) Uani 1 1 d . . . . .
O18 O -1.2994(3) -0.2761(3) 0.3609(3) 0.0936(14) Uani 1 1 d . . . . .
O19 O -0.9226(3) 0.1541(3) 0.3362(2) 0.0797(11) Uani 1 1 d . . . . .
H15A H -0.5623 -0.1032 0.3846 0.096 Uiso 1 1 d R U . . .
H15B H -0.6361 -0.1425 0.4441 0.096 Uiso 1 1 d R U . . .
H19A H -0.9445 0.1206 0.2739 0.096 Uiso 1 1 d R U . . .
H16B H 1.0354 0.9974 0.8827 0.096 Uiso 1 1 d R U . . .
H16A H 1.0422 0.8945 0.8836 0.096 Uiso 1 1 d R U . . .
H17A H -0.3070 0.2962 1.1443 0.096 Uiso 1 1 d R U . . .
H17B H -0.3780 0.2294 1.1958 0.096 Uiso 1 1 d R U . . .
H18A H -1.2850 -0.2599 0.3003 0.096 Uiso 1 1 d R U . . .
H14A H -0.7759 0.1858 0.3924 0.096 Uiso 1 1 d R U . . .
H14B H -0.6640 0.2444 0.4337 0.096 Uiso 1 1 d R U . . .
H19B H -0.9625 0.1571 0.3825 0.096 Uiso 1 1 d R U . . .
H18B H -1.3428 -0.3582 0.3484 0.096 Uiso 1 1 d R U . . .
N1 N 0.7079(2) 0.6637(2) 0.93708(17) 0.0271(6) Uani 1 1 d . . . . .
N2 N 0.5093(2) 0.6232(2) 0.60971(17) 0.0249(6) Uani 1 1 d . . . . .
N3 N 0.3593(2) 0.5232(2) 0.65679(18) 0.0304(6) Uani 1 1 d . . . . .
H3 H 0.3207 0.4930 0.6923 0.037 Uiso 1 1 calc R U . . .
N4 N 0.3086(2) 0.5095(2) 0.57087(17) 0.0301(6) Uani 1 1 d . . . . .
N5 N 0.4692(2) 0.6412(2) 0.41903(18) 0.0322(6) Uani 1 1 d . . . . .
C9 C 0.4057(3) 0.6258(3) 0.3371(2) 0.0342(8) Uani 1 1 d . . . . .
H9 H 0.4380 0.6571 0.2945 0.041 Uiso 1 1 calc R U . . .
N7 N 0.2729(2) 0.5281(3) 0.39939(18) 0.0367(7) Uani 1 1 d . . . . .
N8 N 0.0539(2) 0.3918(2) 0.46316(18) 0.0296(6) Uani 1 1 d . . . . .
H8 H 0.1317 0.4272 0.4788 0.035 Uiso 1 1 calc R U . . .
N9 N -0.3892(2) 0.1789(2) 0.44382(16) 0.0221(5) Uani 1 1 d . . . . .
N10 N -0.3932(2) 0.1781(2) 0.29967(16) 0.0244(6) Uani 1 1 d . . . . .
N11 N -0.5053(2) 0.1179(2) 0.39380(16) 0.0222(5) Uani 1 1 d . . . . .
N12 N -0.6366(2) 0.0277(2) 0.15060(18) 0.0337(7) Uani 1 1 d . . . . .
N13 N -0.7534(3) -0.0529(2) 0.12236(19) 0.0382(7) Uani 1 1 d . . . . .
H13 H -0.7942 -0.0847 0.0667 0.046 Uiso 1 1 calc R U . . .
N14 N -0.7130(2) -0.0123(2) 0.26777(17) 0.0292(6) Uani 1 1 d . . . . .
N15 N -1.0538(3) -0.1586(2) 0.4071(2) 0.0398(8) Uani 1 1 d . . . . .
H15 H -1.1305 -0.1990 0.3855 0.048 Uiso 1 1 calc R U . . .
N16 N -0.8652(2) -0.0654(2) 0.41141(18) 0.0299(6) Uani 1 1 d . . . . .
N17 N -0.9959(2) -0.1211(2) 0.4953(2) 0.0335(7) Uani 1 1 d . . . . .
N18 N -0.7779(2) -0.0002(2) 0.65792(18) 0.0296(6) Uani 1 1 d . . . . .
N19 N -0.5896(2) 0.0898(2) 0.64045(18) 0.0273(6) Uani 1 1 d . . . . .
N20 N -0.6696(2) 0.0441(2) 0.55730(17) 0.0256(6) Uani 1 1 d . . . . .
N21 N -0.5251(3) 0.1469(3) 0.9780(2) 0.0446(8) Uani 1 1 d . . . . .
H21 H -0.4982 0.1638 1.0354 0.054 Uiso 1 1 calc R U . . .
C1 C 0.7459(3) 0.7213(3) 0.8796(2) 0.0308(7) Uani 1 1 d . . . . .
H1 H 0.8242 0.7783 0.8973 0.037 Uiso 1 1 calc R U . . .
C2 C 0.6742(3) 0.6998(3) 0.7958(2) 0.0307(7) Uani 1 1 d . . . . .
H2 H 0.7043 0.7408 0.7575 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5567(3) 0.6165(3) 0.7689(2) 0.0262(7) Uani 1 1 d . . . . .
C4 C 0.5170(3) 0.5575(3) 0.8290(2) 0.0348(8) Uani 1 1 d . . . . .
H4 H 0.4385 0.5013 0.8136 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5948(3) 0.5829(3) 0.9111(2) 0.0342(8) Uani 1 1 d . . . . .
H5 H 0.5675 0.5422 0.9503 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4779(3) 0.5901(3) 0.6798(2) 0.0252(7) Uani 1 1 d . . . . .
C7 C 0.4031(3) 0.5707(3) 0.5450(2) 0.0239(6) Uani 1 1 d . . . . .
C8 C 0.3832(3) 0.5801(3) 0.4537(2) 0.0232(6) Uani 1 1 d . . . . .
N6 N 0.2898(3) 0.5593(3) 0.32487(19) 0.0389(7) Uani 1 1 d . . . . .
H6 H 0.2336 0.5391 0.2765 0.047 Uiso 1 1 calc R U . . .
C10 C -0.0046(3) 0.3604(3) 0.3762(2) 0.0356(8) Uani 1 1 d . . . . .
H10 H 0.0388 0.3770 0.3336 0.043 Uiso 1 1 calc R U . . .
C11 C -0.0049(3) 0.3700(3) 0.5263(2) 0.0273(7) Uani 1 1 d . . . . .
H11 H 0.0385 0.3927 0.5862 0.033 Uiso 1 1 calc R U . . .
C12 C -0.1290(3) 0.3142(3) 0.5032(2) 0.0243(7) Uani 1 1 d . . . . .
H12 H -0.1698 0.3002 0.5476 0.029 Uiso 1 1 calc R U . . .
C13 C -0.1939(3) 0.2787(2) 0.4137(2) 0.0210(6) Uani 1 1 d . . . . .
C14 C -0.1286(3) 0.3039(3) 0.3499(2) 0.0321(8) Uani 1 1 d . . . . .
H14 H -0.1694 0.2823 0.2895 0.039 Uiso 1 1 calc R U . . .
C15 C -0.3252(3) 0.2137(2) 0.38557(19) 0.0217(6) Uani 1 1 d . . . . .
C16 C -0.5038(3) 0.1190(3) 0.3088(2) 0.0230(6) Uani 1 1 d . . . . .
C17 C -0.6166(3) 0.0490(3) 0.2393(2) 0.0245(7) Uani 1 1 d . . . . .
C18 C -0.7954(3) -0.0755(3) 0.1911(2) 0.0360(8) Uani 1 1 d . . . . .
H18 H -0.8724 -0.1287 0.1863 0.043 Uiso 1 1 calc R U . . .
C19 C -0.9764(3) -0.1249(3) 0.3580(2) 0.0397(9) Uani 1 1 d . . . . .
H19 H -0.9969 -0.1406 0.2955 0.048 Uiso 1 1 calc R U . . .
C20 C -0.8828(3) -0.0656(3) 0.4948(2) 0.0274(7) Uani 1 1 d . . . . .
C21 C -0.7786(3) -0.0076(3) 0.5721(2) 0.0240(6) Uani 1 1 d . . . . .
C22 C -0.6579(3) 0.0611(3) 0.6980(2) 0.0275(7) Uani 1 1 d . . . . .
C23 C -0.6100(3) 0.0927(3) 0.7958(2) 0.0288(7) Uani 1 1 d . . . . .
C24 C -0.6853(3) 0.0469(4) 0.8474(2) 0.0486(11) Uani 1 1 d . . . . .
H24 H -0.7661 -0.0025 0.8203 0.058 Uiso 1 1 calc R U . . .
C25 C -0.6400(4) 0.0750(4) 0.9382(3) 0.0571(13) Uani 1 1 d . . . . .
H25 H -0.6901 0.0436 0.9729 0.069 Uiso 1 1 calc R U . . .
C26 C -0.4519(3) 0.1923(4) 0.9308(3) 0.0490(11) Uani 1 1 d . . . . .
H26 H -0.3721 0.2427 0.9601 0.059 Uiso 1 1 calc R U . . .
C27 C -0.4913(3) 0.1666(3) 0.8394(2) 0.0428(9) Uani 1 1 d . . . . .
H27 H -0.4384 0.1988 0.8067 0.051 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 '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'
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
O15 Co1 O14 176.84(9) . .
O15 Co1 N11 90.77(9) . .
O14 Co1 N11 86.45(10) . .
O15 Co1 N16 93.87(10) . .
O14 Co1 N16 89.11(10) . .
N11 Co1 N16 169.94(10) . .
O15 Co1 N14 88.84(10) . .
O14 Co1 N14 91.98(11) . .
N11 Co1 N14 76.68(9) . .
N16 Co1 N14 94.47(10) . .
O15 Co1 N20 90.36(9) . .
O14 Co1 N20 89.26(10) . .
N11 Co1 N20 111.53(9) . .
N16 Co1 N20 77.39(10) . .
N14 Co1 N20 171.76(9) . .
O3 Mo1 O2 104.39(10) . .
O3 Mo1 O6 96.36(9) . .
O2 Mo1 O6 103.98(10) . .
O3 Mo1 O1 97.29(10) . .
O2 Mo1 O1 103.55(10) . .
O6 Mo1 O1 145.02(9) . .
O3 Mo1 O5 99.97(9) . .
O2 Mo1 O5 155.64(9) . .
O6 Mo1 O5 72.49(8) . .
O1 Mo1 O5 73.50(8) . .
O3 Mo1 O4 171.14(9) . .
O2 Mo1 O4 84.48(9) . .
O6 Mo1 O4 81.30(8) . .
O1 Mo1 O4 80.29(8) . .
O5 Mo1 O4 71.17(7) . .
O7 Mo2 O4 104.34(10) . 2_767
O7 Mo2 O8 104.31(10) . .
O4 Mo2 O8 101.91(9) 2_767 .
O7 Mo2 O5 102.53(9) . .
O4 Mo2 O5 98.15(9) 2_767 .
O8 Mo2 O5 141.06(9) . .
O7 Mo2 O6 97.44(9) . .
O4 Mo2 O6 157.92(8) 2_767 .
O8 Mo2 O6 75.77(8) . .
O5 Mo2 O6 73.22(8) . .
O7 Mo2 O5 177.84(9) . 2_767
O4 Mo2 O5 77.05(8) 2_767 2_767
O8 Mo2 O5 76.90(8) . 2_767
O5 Mo2 O5 75.57(8) . 2_767
O6 Mo2 O5 81.08(7) . 2_767
O12 Mo3 O13 105.76(12) . .
O12 Mo3 O11 103.57(10) . .
O13 Mo3 O11 100.73(10) . .
O12 Mo3 O6 153.96(11) . .
O13 Mo3 O6 93.90(10) . .
O11 Mo3 O6 88.99(8) . .
O12 Mo3 O8 90.09(10) . .
O13 Mo3 O8 163.88(10) . .
O11 Mo3 O8 77.84(8) . .
O6 Mo3 O8 70.09(7) . .
O12 Mo3 N1 85.62(11) . .
O13 Mo3 N1 88.89(10) . .
O11 Mo3 N1 164.15(9) . .
O6 Mo3 N1 77.71(9) . .
O8 Mo3 N1 89.41(8) . .
O10 Mo4 O9 104.58(11) . .
O10 Mo4 O11 98.84(10) . .
O9 Mo4 O11 98.49(10) . .
O10 Mo4 O1 101.23(10) . 2_767
O9 Mo4 O1 95.25(10) . 2_767
O11 Mo4 O1 151.92(8) . 2_767
O10 Mo4 O5 91.85(9) . 2_767
O9 Mo4 O5 161.78(10) . 2_767
O11 Mo4 O5 86.46(8) . 2_767
O1 Mo4 O5 73.51(8) 2_767 2_767
O10 Mo4 O8 162.54(9) . .
O9 Mo4 O8 92.10(9) . .
O11 Mo4 O8 73.17(8) . .
O1 Mo4 O8 82.00(8) 2_767 .
O5 Mo4 O8 72.46(7) 2_767 .
Mo1 O1 Mo4 113.07(10) . 2_767
Mo2 O4 Mo1 115.22(9) 2_767 .
Mo2 O5 Mo4 149.20(10) . 2_767
Mo2 O5 Mo1 103.08(9) . .
Mo4 O5 Mo1 94.10(7) 2_767 .
Mo2 O5 Mo2 104.44(8) . 2_767
Mo4 O5 Mo2 98.73(7) 2_767 2_767
Mo1 O5 Mo2 96.40(7) . 2_767
Mo1 O6 Mo3 150.12(11) . .
Mo1 O6 Mo2 106.47(9) . .
Mo3 O6 Mo2 103.39(8) . .
Mo2 O8 Mo3 109.97(9) . .
Mo2 O8 Mo4 111.07(9) . .
Mo3 O8 Mo4 90.02(7) . .
Mo3 O11 Mo4 115.79(10) . .
Co1 O14 H14A 124.6 . .
Co1 O14 H14B 132.7 . .
H14A O14 H14B 89.3 . .
Co1 O15 H15A 107.3 . .
Co1 O15 H15B 115.2 . .
H15A O15 H15B 109.3 . .
H16B O16 H16A 91.1 . .
H17A O17 H17B 108.3 . .
H18A O18 H18B 108.8 . .
H19A O19 H19B 136.5 . .
C5 N1 C1 117.9(3) . .
C5 N1 Mo3 121.9(2) . .
C1 N1 Mo3 120.2(2) . .
C6 N2 C7 102.5(2) . .
C6 N3 N4 110.9(3) . .
C6 N3 H3 124.5 . .
N4 N3 H3 124.5 . .
C7 N4 N3 102.1(2) . .
C9 N5 C8 102.2(3) . .
N6 C9 N5 110.3(3) . .
N6 C9 H9 124.9 . .
N5 C9 H9 124.9 . .
C8 N7 N6 102.2(3) . .
C11 N8 C10 122.0(3) . .
C11 N8 H8 119.0 . .
C10 N8 H8 119.0 . .
C15 N9 N11 105.5(2) . .
C16 N10 C15 101.2(2) . .
C16 N11 N9 106.0(2) . .
C16 N11 Co1 115.77(19) . .
N9 N11 Co1 138.20(19) . .
C17 N12 N13 101.0(3) . .
C18 N13 N12 111.3(3) . .
C18 N13 H13 124.4 . .
N12 N13 H13 124.4 . .
C18 N14 C17 102.6(3) . .
C18 N14 Co1 143.5(2) . .
C17 N14 Co1 113.92(19) . .
C19 N15 N17 110.7(3) . .
C19 N15 H15 124.7 . .
N17 N15 H15 124.7 . .
C19 N16 C20 102.7(3) . .
C19 N16 Co1 143.9(2) . .
C20 N16 Co1 113.4(2) . .
C20 N17 N15 102.4(3) . .
C21 N18 C22 100.5(3) . .
C22 N19 N20 104.9(2) . .
C21 N20 N19 105.2(2) . .
C21 N20 Co1 112.8(2) . .
N19 N20 Co1 141.9(2) . .
C26 N21 C25 121.0(3) . .
C26 N21 H21 119.5 . .
C25 N21 H21 119.5 . .
N1 C1 C2 122.9(3) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C1 C2 C3 119.4(3) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C2 C3 C4 117.7(3) . .
C2 C3 C6 121.1(3) . .
C4 C3 C6 121.2(3) . .
C5 C4 C3 119.4(3) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 122.7(3) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
N2 C6 N3 109.6(3) . .
N2 C6 C3 127.8(3) . .
N3 C6 C3 122.5(3) . .
N4 C7 N2 114.9(3) . .
N4 C7 C8 118.7(3) . .
N2 C7 C8 126.3(3) . .
N7 C8 N5 115.2(3) . .
N7 C8 C7 119.4(3) . .
N5 C8 C7 125.4(3) . .
C9 N6 N7 110.1(3) . .
C9 N6 H6 125.0 . .
N7 N6 H6 125.0 . .
N8 C10 C14 119.9(3) . .
N8 C10 H10 120.1 . .
C14 C10 H10 120.1 . .
N8 C11 C12 120.2(3) . .
N8 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C12 C13 120.1(3) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C14 117.7(3) . .
C12 C13 C15 121.8(3) . .
C14 C13 C15 120.4(3) . .
C10 C14 C13 120.1(3) . .
C10 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
N9 C15 N10 113.6(3) . .
N9 C15 C13 121.9(3) . .
N10 C15 C13 124.4(3) . .
N11 C16 N10 113.7(3) . .
N11 C16 C17 116.8(3) . .
N10 C16 C17 129.2(3) . .
N12 C17 N14 114.7(3) . .
N12 C17 C16 128.8(3) . .
N14 C17 C16 116.2(3) . .
N13 C18 N14 110.4(3) . .
N13 C18 H18 124.8 . .
N14 C18 H18 124.8 . .
N16 C19 N15 109.7(3) . .
N16 C19 H19 125.2 . .
N15 C19 H19 125.2 . .
N17 C20 N16 114.5(3) . .
N17 C20 C21 127.0(3) . .
N16 C20 C21 118.5(3) . .
N18 C21 N20 115.1(3) . .
N18 C21 C20 127.0(3) . .
N20 C21 C20 117.9(3) . .
N19 C22 N18 114.2(3) . .
N19 C22 C23 124.2(3) . .
N18 C22 C23 121.6(3) . .
C27 C23 C24 118.0(3) . .
C27 C23 C22 122.5(3) . .
C24 C23 C22 119.5(3) . .
C25 C24 C23 119.4(3) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
N21 C25 C24 120.9(4) . .
N21 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
N21 C26 C27 121.0(3) . .
N21 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C26 C27 C23 119.7(3) . .
C26 C27 H27 120.1 . .
C23 C27 H27 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O15 2.074(2) .
Co1 O14 2.128(2) .
Co1 N11 2.135(2) .
Co1 N16 2.156(3) .
Co1 N14 2.166(3) .
Co1 N20 2.201(3) .
Mo1 O3 1.698(2) .
Mo1 O2 1.724(2) .
Mo1 O6 1.921(2) .
Mo1 O1 1.924(2) .
Mo1 O5 2.2181(19) .
Mo1 O4 2.332(2) .
Mo2 O7 1.695(2) .
Mo2 O4 1.749(2) 2_767
Mo2 O8 1.871(2) .
Mo2 O5 1.9550(19) .
Mo2 O6 2.159(2) .
Mo2 O5 2.4202(19) 2_767
Mo3 O12 1.701(2) .
Mo3 O13 1.706(2) .
Mo3 O11 1.890(2) .
Mo3 O6 2.111(2) .
Mo3 O8 2.214(2) .
Mo3 N1 2.273(2) .
Mo4 O10 1.689(2) .
Mo4 O9 1.713(2) .
Mo4 O11 1.939(2) .
Mo4 O1 1.950(2) 2_767
Mo4 O5 2.197(2) 2_767
Mo4 O8 2.3693(19) .
O1 Mo4 1.950(2) 2_767
O4 Mo2 1.749(2) 2_767
O5 Mo4 2.197(2) 2_767
O5 Mo2 2.4202(19) 2_767
O14 H14A 0.9886 .
O14 H14B 0.8212 .
O15 H15A 0.9504 .
O15 H15B 0.8213 .
O16 H16B 0.9266 .
O16 H16A 0.9988 .
O17 H17A 0.9374 .
O17 H17B 0.8823 .
O18 H18A 1.0494 .
O18 H18B 0.9693 .
O19 H19A 0.9270 .
O19 H19B 0.9314 .
N1 C5 1.337(4) .
N1 C1 1.340(4) .
N2 C6 1.335(4) .
N2 C7 1.354(4) .
N3 C6 1.336(4) .
N3 N4 1.342(3) .
N3 H3 0.8600 .
N4 C7 1.331(4) .
N5 C9 1.331(4) .
N5 C8 1.348(4) .
C9 N6 1.326(4) .
C9 H9 0.9300 .
N7 C8 1.318(4) .
N7 N6 1.349(4) .
N8 C11 1.332(4) .
N8 C10 1.337(4) .
N8 H8 0.8600 .
N9 C15 1.345(4) .
N9 N11 1.354(3) .
N10 C16 1.343(4) .
N10 C15 1.352(4) .
N11 C16 1.342(4) .
N12 C17 1.324(4) .
N12 N13 1.367(4) .
N13 C18 1.313(4) .
N13 H13 0.8600 .
N14 C18 1.316(4) .
N14 C17 1.371(4) .
N15 C19 1.326(4) .
N15 N17 1.345(4) .
N15 H15 0.8600 .
N16 C19 1.325(4) .
N16 C20 1.360(4) .
N17 C20 1.311(4) .
N18 C21 1.328(4) .
N18 C22 1.355(4) .
N19 C22 1.345(4) .
N19 N20 1.364(3) .
N20 C21 1.343(4) .
N21 C26 1.314(4) .
N21 C25 1.330(5) .
N21 H21 0.8600 .
C1 C2 1.375(4) .
C1 H1 0.9300 .
C2 C3 1.385(4) .
C2 H2 0.9300 .
C3 C4 1.392(4) .
C3 C6 1.464(4) .
C4 C5 1.375(4) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.462(4) .
N6 H6 0.8600 .
C10 C14 1.370(4) .
C10 H10 0.9300 .
C11 C12 1.371(4) .
C11 H11 0.9300 .
C12 C13 1.388(4) .
C12 H12 0.9300 .
C13 C14 1.396(4) .
C13 C15 1.458(4) .
C14 H14 0.9300 .
C16 C17 1.455(4) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.447(4) .
C22 C23 1.464(4) .
C23 C27 1.379(5) .
C23 C24 1.385(5) .
C24 C25 1.362(5) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.365(5) .
C26 H26 0.9300 .
C27 H27 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O15 H15A N19 0.95 1.90 2.840(3) 171.0 2_456
O15 H15A N20 0.95 2.60 3.429(3) 146.6 2_456
O15 H15B N9 0.82 1.94 2.758(3) 173.0 2_456
O19 H19A O16 0.93 1.83 2.749(5) 170.1 2_566
O16 H16B O13 0.93 1.88 2.777(4) 162.1 2_777
O16 H16A O2 1.00 1.86 2.845(4) 167.5 .
O17 H17A O1 0.94 1.85 2.773(3) 167.3 2_667
O17 H17B N10 0.88 1.92 2.786(4) 168.6 1_556
O14 H14A O19 0.99 1.72 2.670(4) 159.1 .
O14 H14B N2 0.82 2.38 3.125(4) 151.7 2_566
O19 H19B N17 0.93 2.17 3.033(4) 153.2 2_356
O18 H18B N3 0.97 2.07 2.979(4) 155.2 2_456
O18 H18B N4 0.97 2.70 3.432(4) 132.8 2_456
N3 H3 O9 0.86 1.88 2.711(3) 163.0 2_667
N8 H8 N4 0.86 2.14 2.949(4) 155.7 .
N8 H8 N7 0.86 2.46 3.094(4) 130.7 .
N13 H13 O2 0.86 1.98 2.827(3) 169.5 1_344
N15 H15 O18 0.86 1.87 2.722(4) 169.1 .
N21 H21 O17 0.86 1.83 2.624(4) 153.4 .
C1 H1 O16 0.93 2.55 3.357(4) 146.0 .
C4 H4 O9 0.93 2.62 3.446(4) 147.8 2_667
N6 H6 O3 0.86 2.41 3.063(4) 132.9 2_666
N6 H6 O7 0.86 2.32 2.914(3) 126.0 2_666
C10 H10 O3 0.93 2.28 3.147(4) 155.1 2_666
C11 H11 O10 0.93 2.43 3.115(4) 130.0 2_667
C18 H18 O11 0.93 2.45 3.356(4) 165.9 1_344
C19 H19 O11 0.93 2.36 3.103(4) 136.5 1_344
C26 H26 O4 0.93 2.30 3.154(4) 152.5 2_667
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{952ea193-fb5c-42f0-9db7-506161ec99f6} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{952ea193-fb5c-42f0-9db7-506161ec99f6} '_publcif_info_datablock.publ_exptl'
{952ea193-fb5c-42f0-9db7-506161ec99f6} '_geom_hbond_atom_site_label_D'
