#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/81/4508151.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_4508151
loop_
_publ_author_name
'Yang, Peng'
'Li, Ming-Xing'
'Shao, Min'
'Wang, Meng-Si'
'Cao, Shi-Xun'
'Zhang, Jin-Cang'
'Zhang, Heng-Hua'
_publ_section_title
;
 Porous and Nanorod-Like Coordination Polymers Assembled from a New
 V-Shaped Bis(1,2,4-triazolyl)tripyridine Ligand
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4305
_journal_paper_doi               10.1021/cg400644k
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C38 H36 Co Mo4 N18 O18'
_chemical_formula_weight         1475.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.250(2)
_cell_angle_beta                 93.841(2)
_cell_angle_gamma                95.042(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2565(14)
_cell_length_b                   13.3329(18)
_cell_length_c                   18.309(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2395.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15271
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  0.8293
_exptl_absorpt_correction_T_min  0.7592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1458
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         10728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0246P)²+8.7655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                8242
_reflns_number_total             10728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400644k_si_006.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2395.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508151
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3233(6) 0.4206(5) 0.0613(4) 0.0402(14) Uani 1 1 d .
H1 H 0.2624 0.3936 0.0191 0.048 Uiso 1 1 calc R
C2 C 0.3997(5) 0.5117(4) 0.0657(3) 0.0328(12) Uani 1 1 d .
H2 H 0.3885 0.5460 0.0280 0.039 Uiso 1 1 calc R
C3 C 0.4951(5) 0.5530(4) 0.1273(3) 0.0298(11) Uani 1 1 d .
C4 C 0.5006(6) 0.5003(5) 0.1830(3) 0.0371(13) Uani 1 1 d .
H4 H 0.5609 0.5253 0.2257 0.045 Uiso 1 1 calc R
C5 C 0.4170(6) 0.4111(5) 0.1753(4) 0.0424(15) Uani 1 1 d .
H5 H 0.4201 0.3786 0.2144 0.051 Uiso 1 1 calc R
C6 C 0.5862(5) 0.6458(4) 0.1313(3) 0.0259(11) Uani 1 1 d .
C7 C 0.6721(5) 0.7864(4) 0.1162(3) 0.0282(11) Uani 1 1 d .
C8 C 0.7177(5) 0.8809(4) 0.0972(3) 0.0276(11) Uani 1 1 d .
C9 C 0.6564(6) 0.9326(4) 0.0498(3) 0.0332(12) Uani 1 1 d .
H9 H 0.5701 0.9110 0.0289 0.040 Uiso 1 1 calc R
C10 C 0.7271(6) 1.0169(4) 0.0344(3) 0.0365(13) Uani 1 1 d .
H10 H 0.6877 1.0525 0.0030 0.044 Uiso 1 1 calc R
C11 C 0.8562(6) 1.0489(4) 0.0654(3) 0.0355(13) Uani 1 1 d .
H11 H 0.9038 1.1052 0.0548 0.043 Uiso 1 1 calc R
C12 C 0.9127(5) 0.9956(4) 0.1123(3) 0.0261(11) Uani 1 1 d .
C13 C 1.0468(5) 1.0048(4) 0.1456(3) 0.0291(11) Uani 1 1 d .
C14 C 1.2473(5) 1.0269(4) 0.1794(3) 0.0302(12) Uani 1 1 d .
C15 C 1.3863(5) 1.0654(4) 0.1901(3) 0.0308(12) Uani 1 1 d .
C16 C 1.4346(5) 1.1444(4) 0.1590(3) 0.0314(12) Uani 1 1 d .
H16 H 1.3783 1.1724 0.1296 0.038 Uiso 1 1 calc R
C17 C 1.5661(6) 1.1809(5) 0.1723(3) 0.0389(14) Uani 1 1 d .
H17 H 1.5979 1.2345 0.1522 0.047 Uiso 1 1 calc R
C18 C 1.6064(6) 1.0623(5) 0.2424(3) 0.0412(14) Uani 1 1 d .
H18 H 1.6655 1.0343 0.2702 0.049 Uiso 1 1 calc R
C19 C 1.4754(6) 1.0233(5) 0.2313(3) 0.0376(13) Uani 1 1 d .
H19 H 1.4465 0.9688 0.2512 0.045 Uiso 1 1 calc R
C20 C 0.7560(7) 1.0298(5) 0.5948(4) 0.0480(17) Uani 1 1 d .
H20 H 0.7755 1.0201 0.6427 0.058 Uiso 1 1 calc R
C21 C 0.8148(6) 0.9741(5) 0.5330(3) 0.0400(14) Uani 1 1 d .
H21 H 0.8749 0.9279 0.5392 0.048 Uiso 1 1 calc R
C22 C 0.7829(6) 0.9880(4) 0.4621(3) 0.0333(12) Uani 1 1 d .
C23 C 0.6946(7) 1.0593(5) 0.4547(4) 0.0484(17) Uani 1 1 d .
H23 H 0.6731 1.0704 0.4075 0.058 Uiso 1 1 calc R
C24 C 0.6399(8) 1.1127(6) 0.5174(4) 0.060(2) Uani 1 1 d .
H24 H 0.5804 1.1600 0.5128 0.072 Uiso 1 1 calc R
C25 C 0.8434(6) 0.9289(4) 0.3964(3) 0.0315(12) Uani 1 1 d .
C26 C 0.9526(5) 0.8238(4) 0.3290(3) 0.0281(11) Uani 1 1 d .
C27 C 1.0325(5) 0.7441(4) 0.2918(3) 0.0303(12) Uani 1 1 d .
C28 C 1.1081(6) 0.6824(5) 0.3231(3) 0.0364(13) Uani 1 1 d .
H28 H 1.1112 0.6864 0.3746 0.044 Uiso 1 1 calc R
C29 C 1.1796(6) 0.6139(5) 0.2744(3) 0.0435(15) Uani 1 1 d .
H29 H 1.2332 0.5728 0.2942 0.052 Uiso 1 1 calc R
C30 C 1.1725(6) 0.6061(5) 0.1981(3) 0.0356(13) Uani 1 1 d .
H30 H 1.2195 0.5594 0.1660 0.043 Uiso 1 1 calc R
C31 C 1.0941(5) 0.6692(4) 0.1698(3) 0.0269(11) Uani 1 1 d .
C32 C 1.0679(5) 0.6768(4) 0.0927(3) 0.0274(11) Uani 1 1 d .
C33 C 1.0383(5) 0.6689(4) -0.0223(3) 0.0274(11) Uani 1 1 d .
C34 C 1.0415(5) 0.6377(4) -0.1044(3) 0.0313(12) Uani 1 1 d .
C35 C 1.1222(6) 0.5615(5) -0.1377(3) 0.0371(13) Uani 1 1 d .
H35 H 1.1746 0.5320 -0.1074 0.045 Uiso 1 1 calc R
C36 C 1.1227(6) 0.5314(5) -0.2147(3) 0.0408(15) Uani 1 1 d .
H36 H 1.1765 0.4816 -0.2369 0.049 Uiso 1 1 calc R
C37 C 0.9679(6) 0.6456(5) -0.2285(3) 0.0434(15) Uani 1 1 d .
H37 H 0.9156 0.6731 -0.2603 0.052 Uiso 1 1 calc R
C38 C 0.9637(6) 0.6802(5) -0.1515(3) 0.0356(13) Uani 1 1 d .
H38 H 0.9100 0.7311 -0.1309 0.043 Uiso 1 1 calc R
Co1 Co 0.92986(7) 0.82841(5) 0.17805(4) 0.02355(15) Uani 1 1 d .
Mo1 Mo 0.31632(5) 0.25719(4) 0.38970(3) 0.03197(12) Uani 1 1 d .
Mo2 Mo 0.60215(5) 0.36592(4) 0.37205(3) 0.02822(11) Uani 1 1 d .
Mo3 Mo 0.64942(5) 0.63375(4) 0.42701(3) 0.03126(12) Uani 1 1 d .
Mo4 Mo 0.36282(4) 0.52696(4) 0.44725(2) 0.02736(11) Uani 1 1 d .
N1 N 0.3310(5) 0.3682(4) 0.1141(3) 0.0455(13) Uani 1 1 d .
N2 N 0.5586(4) 0.7228(4) 0.0991(3) 0.0319(10) Uani 1 1 d .
N3 N 0.7080(4) 0.6580(3) 0.1657(3) 0.0294(10) Uani 1 1 d .
H3 H 0.7433 0.6174 0.1890 0.035 Uiso 1 1 calc R
N4 N 0.7624(4) 0.7486(3) 0.1555(2) 0.0272(9) Uani 1 1 d .
N5 N 0.8414(4) 0.9150(3) 0.1284(2) 0.0258(9) Uani 1 1 d .
N6 N 1.1544(4) 1.0657(3) 0.1411(3) 0.0303(10) Uani 1 1 d .
N7 N 1.0726(4) 0.9337(3) 0.1848(2) 0.0290(10) Uani 1 1 d .
N8 N 1.2013(4) 0.9472(4) 0.2062(2) 0.0309(10) Uani 1 1 d .
H8 H 1.2448 0.9128 0.2313 0.037 Uiso 1 1 calc R
N9 N 1.6491(5) 1.1406(4) 0.2134(3) 0.0377(11) Uani 1 1 d .
N10 N 0.6715(6) 1.0974(4) 0.5859(3) 0.0484(14) Uani 1 1 d .
N11 N 0.9221(5) 0.8553(4) 0.3999(3) 0.0336(11) Uani 1 1 d .
H11A H 0.9468 0.8339 0.4384 0.040 Uiso 1 1 calc R
N12 N 0.8245(5) 0.9449(3) 0.3262(3) 0.0313(10) Uani 1 1 d .
N13 N 0.8960(4) 0.8767(3) 0.2834(2) 0.0287(10) Uani 1 1 d .
N14 N 1.0280(4) 0.7370(3) 0.2175(2) 0.0237(9) Uani 1 1 d .
N15 N 1.1032(4) 0.6242(4) 0.0258(2) 0.0320(10) Uani 1 1 d .
N16 N 0.9880(4) 0.7497(3) 0.0855(2) 0.0260(9) Uani 1 1 d .
N17 N 0.9697(4) 0.7464(3) 0.0125(2) 0.0296(10) Uani 1 1 d .
H17A H 0.9243 0.7850 -0.0079 0.035 Uiso 1 1 calc R
N18 N 1.0455(5) 0.5732(4) -0.2591(3) 0.0439(13) Uani 1 1 d .
O1 O 0.6718(4) 0.2648(3) 0.3928(2) 0.0398(10) Uani 1 1 d .
O2 O 0.3974(4) 0.1589(3) 0.4071(2) 0.0419(10) Uani 1 1 d .
O3 O 0.2370(4) 0.2995(3) 0.4845(2) 0.0367(9) Uani 1 1 d .
O4 O 0.1841(4) 0.1955(4) 0.3284(3) 0.0509(12) Uani 1 1 d .
O5 O 0.4722(3) 0.3925(3) 0.47361(19) 0.0269(8) Uani 1 1 d .
O6 O 0.4351(4) 0.3003(3) 0.3245(2) 0.0337(9) Uani 1 1 d .
O7 O 0.7012(3) 0.4803(3) 0.4556(2) 0.0294(8) Uani 1 1 d .
O8 O 0.6749(4) 0.3839(3) 0.2950(2) 0.0409(10) Uani 1 1 d .
O9 O 0.7563(4) 0.6100(3) 0.3597(2) 0.0452(11) Uani 1 1 d .
O10 O 0.5708(5) 0.7351(3) 0.4121(3) 0.0474(11) Uani 1 1 d .
O11 O 0.5034(4) 0.5217(3) 0.3806(2) 0.0322(8) Uani 1 1 d .
O12 O 0.2971(4) 0.6348(3) 0.4375(2) 0.0433(10) Uani 1 1 d .
O13 O 0.2589(4) 0.4217(3) 0.3893(2) 0.0364(9) Uani 1 1 d .
O1W O 0.8933(5) 0.1793(5) 0.2882(3) 0.0671(15) Uani 1 1 d .
O2W O -0.0474(7) 0.2719(9) 0.4561(5) 0.150(4) Uani 1 1 d .
O3W O 0.5297(7) 0.1946(5) 0.7059(3) 0.088(2) Uani 1 1 d .
O4W O 0.3609(6) 0.7578(6) -0.0053(5) 0.119(3) Uani 1 1 d .
O5W O 0.0311(5) 0.5252(5) 0.5890(3) 0.0801(19) Uani 1 1 d .
H1WA H 0.8905 0.2056 0.3364 0.096 Uiso 1 1 d R
H1WB H 0.9722 0.1695 0.2838 0.096 Uiso 1 1 d R
H5WB H 0.1022 0.5009 0.5753 0.096 Uiso 1 1 d R
H2WA H -0.0244 0.3101 0.4250 0.096 Uiso 1 1 d R
H2WB H 0.0327 0.2823 0.4746 0.096 Uiso 1 1 d R
H3WB H 0.6173 0.1665 0.6826 0.096 Uiso 1 1 d R
H3WA H 0.5687 0.2304 0.7505 0.096 Uiso 1 1 d R
H4WA H 0.3331 0.7910 0.0375 0.096 Uiso 1 1 d R
H4WB H 0.4089 0.8045 -0.0217 0.096 Uiso 1 1 d R
H5WA H -0.0346 0.4842 0.5932 0.096 Uiso 1 1 d R
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'
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'
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
N1 C1 C2 123.8(6) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C3 119.7(6) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C4 C3 C2 116.6(5) . .
C4 C3 C6 121.9(5) . .
C2 C3 C6 121.5(5) . .
C5 C4 C3 119.9(6) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 123.4(6) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
N3 C6 N2 114.5(5) . .
N3 C6 C3 121.0(5) . .
N2 C6 C3 124.4(5) . .
N2 C7 N4 111.4(5) . .
N2 C7 C8 133.4(5) . .
N4 C7 C8 115.0(5) . .
N5 C8 C9 119.9(5) . .
N5 C8 C7 110.3(5) . .
C9 C8 C7 129.7(5) . .
C10 C9 C8 118.5(5) . .
C10 C9 H9 120.8 . .
C8 C9 H9 120.8 . .
C9 C10 C11 120.6(5) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 118.8(5) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
N5 C12 C11 119.9(5) . .
N5 C12 C13 109.6(5) . .
C11 C12 C13 130.4(5) . .
N6 C13 N7 112.3(5) . .
N6 C13 C12 132.2(5) . .
N7 C13 C12 115.4(5) . .
N8 C14 N6 114.7(5) . .
N8 C14 C15 121.4(5) . .
N6 C14 C15 123.9(5) . .
C16 C15 C19 118.1(5) . .
C16 C15 C14 121.3(5) . .
C19 C15 C14 120.7(5) . .
C17 C16 C15 119.5(5) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
N9 C17 C16 121.2(6) . .
N9 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
N9 C18 C19 120.4(6) . .
N9 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C18 C19 C15 120.0(6) . .
C18 C19 H19 120.0 . .
C15 C19 H19 120.0 . .
N10 C20 C21 120.3(6) . .
N10 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C22 C21 C20 119.1(6) . .
C22 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
C21 C22 C23 119.3(5) . .
C21 C22 C25 119.5(5) . .
C23 C22 C25 121.2(5) . .
C24 C23 C22 119.4(7) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
N10 C24 C23 120.4(7) . .
N10 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
N11 C25 N12 114.1(5) . .
N11 C25 C22 123.3(5) . .
N12 C25 C22 122.6(5) . .
N11 C26 N13 112.3(5) . .
N11 C26 C27 132.3(5) . .
N13 C26 C27 115.4(5) . .
N14 C27 C28 120.6(5) . .
N14 C27 C26 110.1(5) . .
C28 C27 C26 129.2(5) . .
C27 C28 C29 117.5(5) . .
C27 C28 H28 121.2 . .
C29 C28 H28 121.2 . .
C30 C29 C28 121.3(5) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C29 C30 C31 118.7(5) . .
C29 C30 H30 120.6 . .
C31 C30 H30 120.6 . .
N14 C31 C30 119.6(5) . .
N14 C31 C32 110.0(4) . .
C30 C31 C32 130.4(5) . .
N15 C32 N16 112.0(5) . .
N15 C32 C31 133.3(5) . .
N16 C32 C31 114.7(4) . .
N17 C33 N15 114.2(4) . .
N17 C33 C34 121.9(5) . .
N15 C33 C34 123.9(5) . .
C38 C34 C35 118.9(5) . .
C38 C34 C33 121.3(5) . .
C35 C34 C33 119.8(5) . .
C36 C35 C34 119.4(6) . .
C36 C35 H35 120.3 . .
C34 C35 H35 120.3 . .
N18 C36 C35 120.6(6) . .
N18 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
N18 C37 C38 121.4(6) . .
N18 C37 H37 119.3 . .
C38 C37 H37 119.3 . .
C37 C38 C34 118.8(6) . .
C37 C38 H38 120.6 . .
C34 C38 H38 120.6 . .
N14 Co1 N4 100.19(18) . .
N14 Co1 N5 173.49(18) . .
N4 Co1 N5 81.48(18) . .
N14 Co1 N16 81.19(18) . .
N4 Co1 N16 91.22(19) . .
N5 Co1 N16 92.51(18) . .
N14 Co1 N7 96.71(18) . .
N4 Co1 N7 162.90(19) . .
N5 Co1 N7 81.44(19) . .
N16 Co1 N7 88.85(19) . .
N14 Co1 N13 81.42(18) . .
N4 Co1 N13 89.96(19) . .
N5 Co1 N13 104.92(18) . .
N16 Co1 N13 162.51(19) . .
N7 Co1 N13 95.09(19) . .
O4 Mo1 O2 104.6(2) . .
O4 Mo1 O6 103.03(19) . .
O2 Mo1 O6 97.83(18) . .
O4 Mo1 O3 101.57(19) . .
O2 Mo1 O3 99.20(19) . .
O6 Mo1 O3 145.30(16) . .
O4 Mo1 O13 92.58(19) . .
O2 Mo1 O13 162.77(17) . .
O6 Mo1 O13 77.13(15) . .
O3 Mo1 O13 77.69(16) . .
O4 Mo1 O5 162.08(19) . .
O2 Mo1 O5 93.26(17) . .
O6 Mo1 O5 74.87(14) . .
O3 Mo1 O5 74.18(14) . .
O13 Mo1 O5 69.54(12) . .
O1 Mo2 O8 104.7(2) . .
O1 Mo2 O6 101.85(19) . .
O8 Mo2 O6 99.89(18) . .
O1 Mo2 O7 97.32(18) . .
O8 Mo2 O7 101.35(18) . .
O6 Mo2 O7 146.62(15) . .
O1 Mo2 O5 94.84(17) . .
O8 Mo2 O5 160.40(17) . .
O6 Mo2 O5 77.57(14) . .
O7 Mo2 O5 73.78(13) . .
O1 Mo2 O11 163.81(17) . .
O8 Mo2 O11 89.09(17) . .
O6 Mo2 O11 83.75(15) . .
O7 Mo2 O11 71.18(14) . .
O5 Mo2 O11 71.34(13) . .
O9 Mo3 O10 105.3(2) . .
O9 Mo3 O3 101.81(19) . 2_666
O10 Mo3 O3 101.7(2) . 2_666
O9 Mo3 O11 100.89(18) . .
O10 Mo3 O11 96.53(19) . .
O3 Mo3 O11 145.79(16) 2_666 .
O9 Mo3 O7 87.38(18) . .
O10 Mo3 O7 164.50(18) . .
O3 Mo3 O7 83.94(15) 2_666 .
O11 Mo3 O7 71.87(14) . .
O9 Mo3 O5 158.23(18) . 2_666
O10 Mo3 O5 96.22(17) . 2_666
O3 Mo3 O5 76.58(14) 2_666 2_666
O11 Mo3 O5 72.86(14) . 2_666
O7 Mo3 O5 70.85(12) . 2_666
O12 Mo4 O13 105.5(2) . .
O12 Mo4 O11 100.95(19) . .
O13 Mo4 O11 97.26(17) . .
O12 Mo4 O7 99.39(18) . 2_666
O13 Mo4 O7 97.26(17) . 2_666
O11 Mo4 O7 150.79(15) . 2_666
O12 Mo4 O5 96.58(17) . 2_666
O13 Mo4 O5 157.94(16) . 2_666
O11 Mo4 O5 78.42(14) . 2_666
O7 Mo4 O5 78.61(14) 2_666 2_666
O12 Mo4 O5 172.49(17) . .
O13 Mo4 O5 81.94(16) . .
O11 Mo4 O5 78.98(14) . .
O7 Mo4 O5 78.14(14) 2_666 .
O5 Mo4 O5 76.01(14) 2_666 .
C1 N1 C5 116.6(5) . .
C7 N2 C6 101.8(4) . .
C6 N3 N4 103.9(4) . .
C6 N3 H3 128.0 . .
N4 N3 H3 128.0 . .
N3 N4 C7 108.3(4) . .
N3 N4 Co1 136.6(3) . .
C7 N4 Co1 115.1(4) . .
C8 N5 C12 122.2(5) . .
C8 N5 Co1 117.8(4) . .
C12 N5 Co1 118.5(4) . .
C13 N6 C14 101.1(4) . .
N8 N7 C13 107.9(4) . .
N8 N7 Co1 136.4(4) . .
C13 N7 Co1 114.3(3) . .
N7 N8 C14 104.0(4) . .
N7 N8 H8 128.0 . .
C14 N8 H8 128.0 . .
C17 N9 C18 120.8(5) . .
C20 N10 C24 121.6(6) . .
C26 N11 C25 102.5(5) . .
C26 N11 H11A 128.8 . .
C25 N11 H11A 128.8 . .
N13 N12 C25 103.7(4) . .
N12 N13 C26 107.4(4) . .
N12 N13 Co1 138.5(4) . .
C26 N13 Co1 113.9(3) . .
C27 N14 C31 122.2(4) . .
C27 N14 Co1 119.1(3) . .
C31 N14 Co1 118.7(3) . .
C32 N15 C33 101.3(4) . .
N17 N16 C32 108.4(4) . .
N17 N16 Co1 136.3(3) . .
C32 N16 Co1 115.4(3) . .
N16 N17 C33 104.1(4) . .
N16 N17 H17A 127.9 . .
C33 N17 H17A 127.9 . .
C37 N18 C36 121.0(5) . .
Mo3 O3 Mo1 117.3(2) 2_666 .
Mo4 O5 Mo2 91.71(13) 2_666 .
Mo4 O5 Mo4 103.99(14) 2_666 .
Mo2 O5 Mo4 97.85(13) . .
Mo4 O5 Mo3 91.64(13) 2_666 2_666
Mo2 O5 Mo3 162.63(17) . 2_666
Mo4 O5 Mo3 97.85(12) . 2_666
Mo4 O5 Mo1 162.98(17) 2_666 .
Mo2 O5 Mo1 85.54(11) . .
Mo4 O5 Mo1 93.02(12) . .
Mo3 O5 Mo1 86.28(12) 2_666 .
Mo2 O6 Mo1 115.75(19) . .
Mo4 O7 Mo2 109.02(17) 2_666 .
Mo4 O7 Mo3 110.42(15) 2_666 .
Mo2 O7 Mo3 104.16(16) . .
Mo4 O11 Mo3 110.78(17) . .
Mo4 O11 Mo2 108.98(17) . .
Mo3 O11 Mo2 103.47(16) . .
Mo4 O13 Mo1 115.50(18) . .
H1WA O1W H1WB 104.0 . .
H2WA O2W H2WB 87.4 . .
H3WB O3W H3WA 95.9 . .
H4WA O4W H4WB 107.2 . .
H5WB O5W H5WA 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.335(8) .
C1 C2 1.367(8) .
C1 H1 0.9300 .
C2 C3 1.401(7) .
C2 H2 0.9300 .
C3 C4 1.383(8) .
C3 C6 1.466(7) .
C4 C5 1.374(8) .
C4 H4 0.9300 .
C5 N1 1.342(8) .
C5 H5 0.9300 .
C6 N3 1.338(7) .
C6 N2 1.352(7) .
C7 N2 1.345(7) .
C7 N4 1.348(7) .
C7 C8 1.441(8) .
C8 N5 1.344(6) .
C8 C9 1.393(7) .
C9 C10 1.385(8) .
C9 H9 0.9300 .
C10 C11 1.390(8) .
C10 H10 0.9300 .
C11 C12 1.380(7) .
C11 H11 0.9300 .
C12 N5 1.353(6) .
C12 C13 1.448(7) .
C13 N6 1.331(7) .
C13 N7 1.364(7) .
C14 N8 1.345(7) .
C14 N6 1.362(7) .
C14 C15 1.455(7) .
C15 C16 1.393(8) .
C15 C19 1.392(8) .
C16 C17 1.377(8) .
C16 H16 0.9300 .
C17 N9 1.337(8) .
C17 H17 0.9300 .
C18 N9 1.343(8) .
C18 C19 1.379(8) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 N10 1.335(9) .
C20 C21 1.389(8) .
C20 H20 0.9300 .
C21 C22 1.380(8) .
C21 H21 0.9300 .
C22 C23 1.395(8) .
C22 C25 1.463(7) .
C23 C24 1.366(9) .
C23 H23 0.9300 .
C24 N10 1.346(9) .
C24 H24 0.9300 .
C25 N11 1.336(7) .
C25 N12 1.361(7) .
C26 N11 1.321(6) .
C26 N13 1.360(6) .
C26 C27 1.453(7) .
C27 N14 1.337(6) .
C27 C28 1.381(7) .
C28 C29 1.393(8) .
C28 H28 0.9300 .
C29 C30 1.371(8) .
C29 H29 0.9300 .
C30 C31 1.383(7) .
C30 H30 0.9300 .
C31 N14 1.346(6) .
C31 C32 1.451(7) .
C32 N15 1.333(6) .
C32 N16 1.352(6) .
C33 N17 1.346(6) .
C33 N15 1.357(7) .
C33 C34 1.454(7) .
C34 C38 1.395(8) .
C34 C35 1.407(8) .
C35 C36 1.360(8) .
C35 H35 0.9300 .
C36 N18 1.352(8) .
C36 H36 0.9300 .
C37 N18 1.338(8) .
C37 C38 1.369(8) .
C37 H37 0.9300 .
C38 H38 0.9300 .
Co1 N14 1.897(4) .
Co1 N4 1.899(4) .
Co1 N5 1.900(4) .
Co1 N16 1.907(4) .
Co1 N7 1.911(5) .
Co1 N13 1.931(4) .
Mo1 O4 1.699(4) .
Mo1 O2 1.699(4) .
Mo1 O6 1.917(4) .
Mo1 O3 1.935(4) .
Mo1 O13 2.323(4) .
Mo1 O5 2.424(4) .
Mo2 O1 1.696(4) .
Mo2 O8 1.701(4) .
Mo2 O6 1.896(4) .
Mo2 O7 1.998(4) .
Mo2 O5 2.330(3) .
Mo2 O11 2.363(4) .
Mo3 O9 1.691(4) .
Mo3 O10 1.705(4) .
Mo3 O3 1.893(4) 2_666
Mo3 O11 1.991(4) .
Mo3 O7 2.337(4) .
Mo3 O5 2.356(4) 2_666
Mo4 O12 1.686(4) .
Mo4 O13 1.742(4) .
Mo4 O11 1.945(4) .
Mo4 O7 1.959(4) 2_666
Mo4 O5 2.157(4) 2_666
Mo4 O5 2.333(4) .
N3 N4 1.349(6) .
N3 H3 0.8600 .
N7 N8 1.335(6) .
N8 H8 0.8600 .
N11 H11A 0.8600 .
N12 N13 1.341(6) .
N16 N17 1.326(6) .
N17 H17A 0.8600 .
O3 Mo3 1.893(4) 2_666
O5 Mo4 2.157(3) 2_666
O5 Mo3 2.356(4) 2_666
O7 Mo4 1.959(4) 2_666
O1W H1WA 0.8635 .
O1W H1WB 0.8366 .
O2W H2WA 0.8885 .
O2W H2WB 0.8523 .
O3W H3WB 1.0761 .
O3W H3WA 0.8778 .
O4W H4WA 0.8723 .
O4W H4WB 0.8851 .
O5W H5WB 0.8502 .
O5W H5WA 0.8500 .
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
O3W H3WB N10 1.08 1.91 2.808(7) 138.4 1_545
O2W H2WA O5W 0.89 2.28 3.024(13) 140.7 2_566
O5W H5WB O9 0.85 2.60 3.193(7) 127.5 2_666
O5W H5WB O7 0.85 2.14 2.918(6) 151.5 2_666
O1W H1WA O2W 0.86 2.16 2.994(10) 161.1 1_655
O1W H1WB O4 0.84 2.23 2.999(6) 152.0 1_655
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139146598
