#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:23:21 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185230 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/52/7225204.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_7225204
loop_
_publ_author_name
'Wang, Xiu-Li'
'Rong, Xing'
'Liu, Dan-Na'
'Lin, Hong-Yan'
'Liu, Guo-Cheng'
'Wang, Xiang'
'Song, Ge'
_publ_section_title
;
 Diverse polyoxometalate-based metal--organic complexes constructed by a
 tetrazole- and pyridyl-containing asymmetric amide ligand or its in situ
 transformed ligand
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5101
_journal_paper_doi               10.1039/C6CE01035K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C16 H22 Co Mo8 N12 O30'
_chemical_formula_weight         1688.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-29 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   27.0900(13)
_cell_length_b                   38.2760(13)
_cell_length_c                   19.1070(8)
_cell_measurement_reflns_used    9067
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.06
_cell_volume                     19812.0(14)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71350
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_T_max  0.6230
_exptl_absorpt_correction_T_min  0.5169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    2.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             12880
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         2.907
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0704P)²+99.5097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                8145
_reflns_number_total             12511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01035k2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225203--7225206.cif.
;
_cod_original_sg_symbol_H-M      'Cmca '
_cod_database_code               7225204
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x-1/2, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z-1/2'
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
Mo1 Mo 0.5000 0.775117(18) 0.35048(3) 0.01654(15) Uani 1 2 d S
Co1 Co 0.5000 0.48789(3) 0.30238(6) 0.0238(3) Uani 1 2 d S
O1W O 0.5000 0.4852(2) 0.1908(4) 0.049(2) Uani 1 2 d S
O1 O 0.4078(2) 0.38308(13) 0.1472(3) 0.0420(13) Uani 1 1 d .
N1 N 0.44646(19) 0.44708(13) 0.3021(3) 0.0247(11) Uani 1 1 d .
C1 C 0.3143(3) 0.30066(17) 0.0801(3) 0.0310(15) Uani 1 1 d .
H1A H 0.2860 0.3012 0.1078 0.037 Uiso 1 1 calc R
Mo2 Mo 0.585605(19) 0.775901(13) 0.21198(3) 0.01920(12) Uani 1 1 d .
Co2 Co 0.7500 0.7500 0.5000 0.0203(2) Uani 1 2 d S
O2W O 0.5000 0.48636(16) 0.4155(3) 0.0267(14) Uani 1 2 d S
O2 O 0.66551(19) 0.62922(13) 0.4041(3) 0.0401(12) Uani 1 1 d .
C2 C 0.3530(2) 0.32250(17) 0.0987(4) 0.0302(15) Uani 1 1 d .
N2 N 0.4440(2) 0.42373(14) 0.3563(3) 0.0275(12) Uani 1 1 d .
Mo3 Mo 0.5000 0.716949(18) 0.20480(3) 0.01775(15) Uani 1 2 d S
N3 N 0.4112(2) 0.40021(15) 0.3430(3) 0.0294(12) Uani 1 1 d .
C3 C 0.3561(3) 0.27858(18) -0.0131(4) 0.0391(17) Uani 1 1 d .
H3A H 0.3577 0.2635 -0.0511 0.047 Uiso 1 1 calc R
O3W O 0.7432(3) 0.7740(2) 0.6048(3) 0.091(3) Uani 1 1 d .
Mo4 Mo 0.584675(19) 0.716365(13) 0.34415(3) 0.01974(12) Uani 1 1 d .
O4 O 0.68185(15) 0.52109(10) 0.4492(2) 0.0196(8) Uani 1 1 d .
N4 N 0.3917(2) 0.40796(14) 0.2807(3) 0.0303(12) Uani 1 1 d .
C4 C 0.3965(3) 0.29964(19) 0.0012(4) 0.0392(17) Uani 1 1 d .
H4A H 0.4244 0.2986 -0.0270 0.047 Uiso 1 1 calc R
Mo5 Mo 0.5000 0.655824(19) 0.33908(4) 0.02318(17) Uani 1 2 d S
O5 O 0.60328(16) 0.47073(11) 0.4541(2) 0.0291(10) Uani 1 1 d .
N5 N 0.3461(2) 0.34317(15) 0.1590(3) 0.0338(14) Uani 1 1 d .
H5A H 0.3218 0.3375 0.1857 0.041 Uiso 1 1 calc R
Mo6 Mo 0.5000 0.836847(18) 0.21791(4) 0.02017(16) Uani 1 2 d S
O6 O 0.68278(16) 0.42388(10) 0.4514(2) 0.0261(10) Uani 1 1 d .
N6 N 0.3145(2) 0.27911(13) 0.0262(3) 0.0284(12) Uani 1 1 d .
Mo7 Mo 0.66461(2) 0.470886(13) 0.43369(3) 0.02033(13) Uani 1 1 d .
O7 O 0.75042(19) 0.41045(12) 0.3459(2) 0.0372(12) Uani 1 1 d .
N7 N 0.5589(2) 0.52519(13) 0.3062(3) 0.0274(12) Uani 1 1 d .
Mo8 Mo 0.75032(2) 0.410782(14) 0.43540(3) 0.02416(13) Uani 1 1 d .
O8 O 0.75308(19) 0.36827(11) 0.4599(2) 0.0346(11) Uani 1 1 d .
N8 N 0.6008(2) 0.59258(14) 0.4264(3) 0.0318(13) Uani 1 1 d .
H8A H 0.5783 0.5881 0.4570 0.038 Uiso 1 1 calc R
Mo9 Mo 0.750758(19) 0.470359(13) 0.57202(3) 0.02022(12) Uani 1 1 d .
O9 O 0.81809(17) 0.42407(11) 0.4505(3) 0.0342(11) Uani 1 1 d .
N9 N 0.65068(19) 0.66594(12) 0.5244(3) 0.0231(11) Uani 1 1 d .
C9 C 0.3950(3) 0.32200(19) 0.0572(4) 0.0387(17) Uani 1 1 d .
H9A H 0.4216 0.3365 0.0672 0.046 Uiso 1 1 calc R
Mo10 Mo 0.83618(2) 0.471109(15) 0.43200(3) 0.02992(15) Uani 1 1 d .
O10 O 0.8336(2) 0.47138(13) 0.3430(3) 0.0452(14) Uani 1 1 d .
N10 N 0.6642(2) 0.66921(13) 0.5925(3) 0.0269(12) Uani 1 1 d .
C10 C 0.3731(2) 0.37058(16) 0.1791(4) 0.0286(14) Uani 1 1 d .
O11 O 0.89762(19) 0.47045(15) 0.4518(3) 0.0538(15) Uani 1 1 d .
N11 N 0.69647(19) 0.69456(14) 0.5949(3) 0.0259(11) Uani 1 1 d .
C11 C 0.3540(3) 0.38557(18) 0.2480(4) 0.0360(16) Uani 1 1 d .
H11A H 0.3244 0.3991 0.2393 0.043 Uiso 1 1 calc R
H11B H 0.3455 0.3666 0.2795 0.043 Uiso 1 1 calc R
O12 O 0.82050(16) 0.52133(11) 0.4483(2) 0.0282(10) Uani 1 1 d .
N12 N 0.70351(19) 0.70790(13) 0.5301(3) 0.0241(11) Uani 1 1 d .
C12 C 0.4138(2) 0.43663(16) 0.2559(3) 0.0254(14) Uani 1 1 d .
H12A H 0.4072 0.4473 0.2132 0.030 Uiso 1 1 calc R
O13 O 0.5000 0.77335(16) 0.4392(3) 0.0269(14) Uani 1 2 d S
C13 C 0.5937(3) 0.52672(18) 0.2570(4) 0.0387(18) Uani 1 1 d .
H13A H 0.5904 0.5126 0.2177 0.046 Uiso 1 1 calc R
O14 O 0.5000 0.81984(14) 0.3319(3) 0.0227(13) Uani 1 2 d S
C14 C 0.6345(3) 0.5481(2) 0.2616(4) 0.050(2) Uani 1 1 d .
H14A H 0.6588 0.5472 0.2273 0.060 Uiso 1 1 calc R
O15 O 0.58070(17) 0.71524(12) 0.4335(2) 0.0284(10) Uani 1 1 d .
C15 C 0.6392(3) 0.5708(2) 0.3168(4) 0.0441(19) Uani 1 1 d .
H15A H 0.6659 0.5860 0.3197 0.053 Uiso 1 1 calc R
O16 O 0.5000 0.87860(14) 0.2449(3) 0.0266(14) Uani 1 2 d S
C16 C 0.5643(2) 0.54687(16) 0.3611(3) 0.0274(14) Uani 1 1 d .
H16A H 0.5408 0.5461 0.3965 0.033 Uiso 1 1 calc R
C17 C 0.6034(2) 0.57051(16) 0.3678(3) 0.0258(13) Uani 1 1 d .
C18 C 0.6304(2) 0.62007(15) 0.4386(3) 0.0262(14) Uani 1 1 d .
O19 O 0.64688(16) 0.77601(12) 0.2318(2) 0.0310(11) Uani 1 1 d .
C19 C 0.6139(2) 0.64068(15) 0.5042(3) 0.0266(13) Uani 1 1 d .
H19A H 0.5830 0.6526 0.4945 0.032 Uiso 1 1 calc R
H19B H 0.6082 0.6245 0.5426 0.032 Uiso 1 1 calc R
O20 O 0.64637(16) 0.71441(11) 0.3260(2) 0.0298(10) Uani 1 1 d .
C20 C 0.6747(2) 0.68991(15) 0.4873(3) 0.0230(13) Uani 1 1 d .
H20A H 0.6717 0.6934 0.4394 0.028 Uiso 1 1 calc R
O21 O 0.43268(16) 0.82231(10) 0.2317(2) 0.0233(9) Uani 1 1 d .
O22 O 0.75140(16) 0.42619(11) 0.5509(2) 0.0272(10) Uani 1 1 d .
O23 O 0.58274(17) 0.77493(12) 0.1233(2) 0.0311(11) Uani 1 1 d .
O24 O 0.5000 0.65558(17) 0.4300(3) 0.0318(15) Uani 1 2 d S
O25 O 0.75111(19) 0.47091(12) 0.6606(2) 0.0357(12) Uani 1 1 d .
O26 O 0.5000 0.67229(15) 0.2244(3) 0.0267(14) Uani 1 2 d S
O27 O 0.66737(18) 0.47178(12) 0.3449(2) 0.0312(11) Uani 1 1 d .
O28 O 0.75142(15) 0.47418(11) 0.4472(2) 0.0246(9) Uani 1 1 d .
O29 O 0.5000 0.71852(16) 0.1161(3) 0.0295(15) Uani 1 2 d S
O30 O 0.5000 0.61344(16) 0.3154(4) 0.0340(16) Uani 1 2 d S
O31 O 0.5000 0.71980(14) 0.3294(3) 0.0178(12) Uani 1 2 d S
O32 O 0.56743(16) 0.66895(10) 0.3236(2) 0.0234(9) Uani 1 1 d .
O33 O 0.56959(15) 0.72480(10) 0.2253(2) 0.0216(9) Uani 1 1 d .
O34 O 0.56954(15) 0.76626(10) 0.3302(2) 0.0199(8) Uani 1 1 d .
O35 O 0.5000 0.77106(14) 0.2261(3) 0.0204(12) Uani 1 2 d S
O36 O 0.5000 0.83879(16) 0.1290(3) 0.0302(15) Uani 1 2 d S
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
O13 Mo1 O14 104.0(3) . .
O13 Mo1 O34 101.03(12) . .
O14 Mo1 O34 97.45(13) . .
O13 Mo1 O34 101.03(12) . 11_655
O14 Mo1 O34 97.45(13) . 11_655
O34 Mo1 O34 149.4(2) . 11_655
O13 Mo1 O31 98.5(3) . .
O14 Mo1 O31 157.5(2) . .
O34 Mo1 O31 78.02(12) . .
O34 Mo1 O31 78.01(12) 11_655 .
O13 Mo1 O35 174.0(2) . .
O14 Mo1 O35 82.0(2) . .
O34 Mo1 O35 77.92(11) . .
O34 Mo1 O35 77.92(11) 11_655 .
O31 Mo1 O35 75.5(2) . .
O13 Mo1 Mo4 90.56(15) . 11_655
O14 Mo1 Mo4 132.63(5) . 11_655
O34 Mo1 Mo4 124.02(12) . 11_655
O34 Mo1 Mo4 35.19(12) 11_655 11_655
O31 Mo1 Mo4 46.03(2) . 11_655
O35 Mo1 Mo4 85.23(10) . 11_655
O13 Mo1 Mo4 90.55(15) . .
O14 Mo1 Mo4 132.63(5) . .
O34 Mo1 Mo4 35.19(12) . .
O34 Mo1 Mo4 124.01(12) 11_655 .
O31 Mo1 Mo4 46.03(2) . .
O35 Mo1 Mo4 85.23(9) . .
Mo4 Mo1 Mo4 91.06(3) 11_655 .
N1 Co1 N1 85.7(3) . 11_655
N1 Co1 O1W 87.8(2) . .
N1 Co1 O1W 87.8(2) 11_655 .
N1 Co1 N7 89.0(2) . 11_655
N1 Co1 N7 174.4(2) 11_655 11_655
O1W Co1 N7 93.8(2) . 11_655
N1 Co1 N7 174.4(2) . .
N1 Co1 N7 89.0(2) 11_655 .
O1W Co1 N7 93.8(2) . .
N7 Co1 N7 96.3(3) 11_655 .
N1 Co1 O2W 88.99(18) . .
N1 Co1 O2W 88.99(18) 11_655 .
O1W Co1 O2W 175.7(3) . .
N7 Co1 O2W 89.07(18) 11_655 .
N7 Co1 O2W 89.07(18) . .
C12 N1 N2 106.1(5) . .
C12 N1 Co1 133.1(4) . .
N2 N1 Co1 120.6(4) . .
N6 C1 C2 124.9(6) . .
O23 Mo2 O19 105.5(2) . .
O23 Mo2 O21 102.06(19) . 11_655
O19 Mo2 O21 102.1(2) . 11_655
O23 Mo2 O33 95.45(19) . .
O19 Mo2 O33 100.59(19) . .
O21 Mo2 O33 146.32(18) 11_655 .
O23 Mo2 O34 163.00(19) . .
O19 Mo2 O34 88.08(18) . .
O21 Mo2 O34 84.60(16) 11_655 .
O33 Mo2 O34 71.59(15) . .
O23 Mo2 O35 93.9(2) . .
O19 Mo2 O35 160.0(2) . .
O21 Mo2 O35 77.93(19) 11_655 .
O33 Mo2 O35 72.32(18) . .
O34 Mo2 O35 71.98(17) . .
N12 Co2 N12 179.998(1) . 13_666
N12 Co2 N6 88.5(2) . 8
N12 Co2 N6 91.47(19) 13_666 8
N12 Co2 N6 91.47(19) . 12_666
N12 Co2 N6 88.5(2) 13_666 12_666
N6 Co2 N6 180.0(2) 8 12_666
N12 Co2 O3W 88.8(2) . 13_666
N12 Co2 O3W 91.2(2) 13_666 13_666
N6 Co2 O3W 94.2(3) 8 13_666
N6 Co2 O3W 85.8(3) 12_666 13_666
N12 Co2 O3W 91.2(2) . .
N12 Co2 O3W 88.8(2) 13_666 .
N6 Co2 O3W 85.8(3) 8 .
N6 Co2 O3W 94.2(3) 12_666 .
O3W Co2 O3W 179.998(2) 13_666 .
C9 C2 C1 117.8(6) . .
C9 C2 N5 125.7(6) . .
C1 C2 N5 116.5(6) . .
N3 N2 N1 109.8(5) . .
O29 Mo3 O26 104.4(3) . .
O29 Mo3 O33 101.27(13) . 11_655
O26 Mo3 O33 96.17(13) . 11_655
O29 Mo3 O33 101.27(13) . .
O26 Mo3 O33 96.17(13) . .
O33 Mo3 O33 150.7(2) 11_655 .
O29 Mo3 O35 99.1(3) . .
O26 Mo3 O35 156.5(3) . .
O33 Mo3 O35 79.05(12) 11_655 .
O33 Mo3 O35 79.05(12) . .
O29 Mo3 O31 175.3(2) . .
O26 Mo3 O31 80.3(2) . .
O33 Mo3 O31 78.00(12) 11_655 .
O33 Mo3 O31 78.00(12) . .
O35 Mo3 O31 76.2(2) . .
N2 N3 N4 107.0(5) . .
N6 C3 C4 122.6(7) . .
O20 Mo4 O15 105.3(2) . .
O20 Mo4 O32 98.9(2) . .
O15 Mo4 O32 99.54(19) . .
O20 Mo4 O34 102.61(19) . .
O15 Mo4 O34 98.40(18) . .
O32 Mo4 O34 147.10(18) . .
O20 Mo4 O31 161.3(2) . .
O15 Mo4 O31 93.5(2) . .
O32 Mo4 O31 77.70(19) . .
O34 Mo4 O31 73.89(18) . .
O20 Mo4 O33 88.84(18) . .
O15 Mo4 O33 164.77(18) . .
O32 Mo4 O33 83.58(16) . .
O34 Mo4 O33 72.39(15) . .
O31 Mo4 O33 72.51(17) . .
O20 Mo4 Mo1 137.42(15) . .
O15 Mo4 Mo1 86.28(15) . .
O32 Mo4 Mo1 119.78(13) . .
O34 Mo4 Mo1 34.82(12) . .
O31 Mo4 Mo1 42.08(13) . .
O33 Mo4 Mo1 79.32(10) . .
Mo9 O4 Mo7 110.86(19) 3_566 .
Mo9 O4 Mo7 112.07(18) 3_566 3_566
Mo7 O4 Mo7 103.00(17) . 3_566
N3 N4 C12 108.8(5) . .
N3 N4 C11 121.5(6) . .
C12 N4 C11 129.6(6) . .
C9 C4 C3 119.6(7) . .
O30 Mo5 O24 105.3(3) . .
O30 Mo5 O32 102.17(13) . 11_655
O24 Mo5 O32 98.98(14) . 11_655
O30 Mo5 O32 102.16(13) . .
O24 Mo5 O32 98.98(14) . .
O32 Mo5 O32 144.6(2) 11_655 .
O30 Mo5 O26 90.5(3) . .
O24 Mo5 O26 164.3(3) . .
O32 Mo5 O26 77.23(13) 11_655 .
O32 Mo5 O26 77.23(13) . .
O30 Mo5 O31 160.1(3) . .
O24 Mo5 O31 94.6(2) . .
O32 Mo5 O31 74.16(12) 11_655 .
O32 Mo5 O31 74.17(12) . .
O26 Mo5 O31 69.62(19) . .
C10 N5 C2 127.1(6) . .
O16 Mo6 O36 105.4(3) . .
O16 Mo6 O21 103.47(13) . 11_655
O36 Mo6 O21 98.62(14) . 11_655
O16 Mo6 O21 103.47(13) . .
O36 Mo6 O21 98.62(14) . .
O21 Mo6 O21 142.7(2) 11_655 .
O16 Mo6 O14 88.8(2) . .
O36 Mo6 O14 165.9(3) . .
O21 Mo6 O14 77.62(13) 11_655 .
O21 Mo6 O14 77.62(13) . .
Mo7 O6 Mo8 117.8(2) . .
C1 N6 C3 116.4(6) . .
C1 N6 Co2 120.4(5) . 8_545
C3 N6 Co2 123.0(4) . 8_545
O27 Mo7 O5 105.7(2) . .
O27 Mo7 O6 100.7(2) . .
O5 Mo7 O6 102.1(2) . .
O27 Mo7 O4 96.82(19) . .
O5 Mo7 O4 101.35(19) . .
O6 Mo7 O4 145.58(18) . .
O27 Mo7 O4 163.23(19) . 3_566
O5 Mo7 O4 88.64(18) . 3_566
O6 Mo7 O4 84.32(16) . 3_566
O4 Mo7 O4 71.37(17) . 3_566
O27 Mo7 O28 93.69(19) . .
O5 Mo7 O28 160.33(18) . .
O6 Mo7 O28 76.90(17) . .
O4 Mo7 O28 72.59(15) . .
O4 Mo7 O28 71.70(15) 3_566 .
C13 N7 C16 116.4(6) . .
C13 N7 Co1 122.2(4) . .
C16 N7 Co1 121.3(4) . .
O8 Mo8 O7 105.6(2) . .
O8 Mo8 O6 104.4(2) . .
O7 Mo8 O6 99.3(2) . .
O8 Mo8 O9 99.8(2) . .
O7 Mo8 O9 98.7(2) . .
O6 Mo8 O9 144.55(18) . .
O8 Mo8 O22 88.87(19) . .
O7 Mo8 O22 165.43(19) . .
O6 Mo8 O22 77.96(17) . .
O9 Mo8 O22 76.98(18) . .
O8 Mo8 O28 158.38(19) . .
O7 Mo8 O28 95.74(19) . .
O6 Mo8 O28 74.76(15) . .
O9 Mo8 O28 73.24(16) . .
O22 Mo8 O28 69.71(15) . .
C18 N8 C17 125.3(6) . .
O25 Mo9 O22 104.2(2) . .
O25 Mo9 O4 102.3(2) . 3_566
O22 Mo9 O4 97.19(18) . 3_566
O25 Mo9 O12 101.0(2) . 3_566
O22 Mo9 O12 95.87(19) . 3_566
O4 Mo9 O12 149.50(18) 3_566 3_566
O25 Mo9 O28 99.11(19) . 3_566
O22 Mo9 O28 156.70(19) . 3_566
O4 Mo9 O28 78.81(16) 3_566 3_566
O12 Mo9 O28 78.33(17) 3_566 3_566
O25 Mo9 O28 175.71(19) . .
O22 Mo9 O28 80.06(17) . .
O4 Mo9 O28 77.75(15) 3_566 .
O12 Mo9 O28 77.54(16) 3_566 .
O28 Mo9 O28 76.66(16) 3_566 .
Mo10 O9 Mo8 117.9(2) . .
C20 N9 N10 108.4(5) . .
C20 N9 C19 131.2(5) . .
N10 N9 C19 120.4(5) . .
C4 C9 C2 118.6(7) . .
O10 Mo10 O11 105.1(3) . .
O10 Mo10 O9 100.5(2) . .
O11 Mo10 O9 101.3(2) . .
O10 Mo10 O12 98.2(2) . .
O11 Mo10 O12 100.8(2) . .
O9 Mo10 O12 146.10(19) . .
O10 Mo10 O28 94.9(2) . .
O11 Mo10 O28 159.9(2) . .
O9 Mo10 O28 76.64(17) . .
O12 Mo10 O28 73.75(16) . .
O10 Mo10 O12 165.2(2) . 3_566
O11 Mo10 O12 87.9(2) . 3_566
O9 Mo10 O12 83.59(18) . 3_566
O12 Mo10 O12 71.91(19) . 3_566
O28 Mo10 O12 72.04(15) . 3_566
N11 N10 N9 106.4(5) . .
O1 C10 N5 125.9(7) . .
O1 C10 C11 123.1(6) . .
N5 C10 C11 110.9(6) . .
N10 N11 N12 110.0(5) . .
N4 C11 C10 110.4(6) . .
Mo9 O12 Mo10 109.4(2) 3_566 .
Mo9 O12 Mo10 110.44(19) 3_566 3_566
Mo10 O12 Mo10 103.48(19) . 3_566
C20 N12 N11 106.6(5) . .
C20 N12 Co2 125.3(4) . .
N11 N12 Co2 128.1(4) . .
N1 C12 N4 108.2(6) . .
N7 C13 C14 123.3(7) . .
Mo1 O14 Mo6 118.4(3) . .
C15 C14 C13 119.9(7) . .
C14 C15 C17 118.4(7) . .
N7 C16 C17 123.6(6) . .
C15 C17 C16 118.3(6) . .
C15 C17 N8 126.6(6) . .
C16 C17 N8 115.0(6) . .
O2 C18 N8 127.0(6) . .
O2 C18 C19 121.5(5) . .
N8 C18 C19 111.5(5) . .
N9 C19 C18 111.0(5) . .
N12 C20 N9 108.6(5) . .
Mo2 O21 Mo6 119.6(2) 11_655 .
Mo9 O22 Mo8 118.4(2) . .
Mo3 O26 Mo5 118.4(3) . .
Mo9 O28 Mo10 92.11(15) 3_566 .
Mo9 O28 Mo7 91.46(15) 3_566 .
Mo10 O28 Mo7 165.3(2) . .
Mo9 O28 Mo9 103.33(16) 3_566 .
Mo10 O28 Mo9 97.45(16) . .
Mo7 O28 Mo9 95.64(15) . .
Mo9 O28 Mo8 164.8(2) 3_566 .
Mo10 O28 Mo8 87.13(14) . .
Mo7 O28 Mo8 85.68(13) . .
Mo9 O28 Mo8 91.80(14) . .
Mo1 O31 Mo4 91.88(14) . 11_655
Mo1 O31 Mo4 91.89(14) . .
Mo4 O31 Mo4 164.5(3) 11_655 .
Mo1 O31 Mo3 103.4(2) . .
Mo4 O31 Mo3 96.85(13) 11_655 .
Mo4 O31 Mo3 96.85(13) . .
Mo1 O31 Mo5 164.9(3) . .
Mo4 O31 Mo5 86.23(13) 11_655 .
Mo4 O31 Mo5 86.23(13) . .
Mo3 O31 Mo5 91.71(19) . .
Mo4 O32 Mo5 116.7(2) . .
Mo3 O33 Mo2 109.37(19) . .
Mo3 O33 Mo4 110.14(19) . .
Mo2 O33 Mo4 102.67(17) . .
Mo1 O34 Mo4 109.99(19) . .
Mo1 O34 Mo2 110.19(17) . .
Mo4 O34 Mo2 104.23(17) . .
Mo3 O35 Mo2 93.17(14) . .
Mo3 O35 Mo2 93.17(14) . 11_655
Mo2 O35 Mo2 163.9(3) . 11_655
Mo3 O35 Mo1 104.9(2) . .
Mo2 O35 Mo1 96.32(14) . .
Mo2 O35 Mo1 96.32(14) 11_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O13 1.696(5) .
Mo1 O14 1.748(6) .
Mo1 O34 1.953(4) .
Mo1 O34 1.953(4) 11_655
Mo1 O31 2.155(5) .
Mo1 O35 2.381(6) .
Mo1 Mo4 3.2145(7) 11_655
Mo1 Mo4 3.2146(7) .
Co1 N1 2.132(5) .
Co1 N1 2.132(5) 11_655
Co1 O1W 2.135(7) .
Co1 N7 2.142(5) 11_655
Co1 N7 2.142(5) .
Co1 O2W 2.161(6) .
O1 C10 1.219(8) .
N1 C12 1.313(7) .
N1 N2 1.369(7) .
C1 N6 1.320(8) .
C1 C2 1.387(9) .
Mo2 O23 1.697(4) .
Mo2 O19 1.703(4) .
Mo2 O21 1.883(4) 11_655
Mo2 O33 2.020(4) .
Mo2 O34 2.330(4) .
Mo2 O35 2.3421(10) .
Co2 N12 2.124(5) .
Co2 N12 2.125(5) 13_666
Co2 N6 2.131(5) 8
Co2 N6 2.131(5) 12_666
Co2 O3W 2.211(7) 13_666
Co2 O3W 2.212(7) .
O2 C18 1.209(8) .
C2 C9 1.387(10) .
C2 N5 1.410(8) .
N2 N3 1.291(7) .
Mo3 O29 1.696(6) .
Mo3 O26 1.750(6) .
Mo3 O33 1.949(4) 11_655
Mo3 O33 1.949(4) .
Mo3 O35 2.111(6) .
Mo3 O31 2.383(5) .
N3 N4 1.335(7) .
C3 N6 1.356(9) .
C3 C4 1.386(10) .
Mo4 O20 1.708(4) .
Mo4 O15 1.710(4) .
Mo4 O32 1.915(4) .
Mo4 O34 1.971(4) .
Mo4 O31 2.3149(9) .
Mo4 O33 2.330(4) .
O4 Mo9 1.938(4) 3_566
O4 Mo7 2.000(4) .
O4 Mo7 2.306(4) 3_566
N4 C12 1.336(8) .
N4 C11 1.474(8) .
C4 C9 1.370(10) .
Mo5 O30 1.684(6) .
Mo5 O24 1.738(6) .
Mo5 O32 1.918(4) 11_655
Mo5 O32 1.918(4) .
Mo5 O26 2.280(6) .
Mo5 O31 2.456(5) .
O5 Mo7 1.706(4) .
N5 C10 1.336(8) .
Mo6 O16 1.679(6) .
Mo6 O36 1.701(6) .
Mo6 O21 1.925(4) 11_655
Mo6 O21 1.925(4) .
Mo6 O14 2.273(6) .
O6 Mo7 1.896(4) .
O6 Mo8 1.921(4) .
N6 Co2 2.131(5) 8_545
Mo7 O27 1.698(4) .
Mo7 O4 2.306(4) 3_566
Mo7 O28 2.369(4) .
O7 Mo8 1.711(5) .
N7 C13 1.334(9) .
N7 C16 1.345(8) .
Mo8 O8 1.695(4) .
Mo8 O9 1.927(5) .
Mo8 O22 2.284(4) .
Mo8 O28 2.437(4) .
N8 C18 1.345(8) .
N8 C17 1.405(8) .
Mo9 O25 1.692(4) .
Mo9 O22 1.738(4) .
Mo9 O4 1.938(4) 3_566
Mo9 O12 1.955(5) 3_566
Mo9 O28 2.155(4) 3_566
Mo9 O28 2.389(4) .
O9 Mo10 1.899(5) .
N9 C20 1.329(7) .
N9 N10 1.357(7) .
N9 C19 1.442(7) .
Mo10 O10 1.702(5) .
Mo10 O11 1.707(5) .
Mo10 O12 1.993(4) .
Mo10 O28 2.318(4) .
Mo10 O12 2.343(4) 3_566
N10 N11 1.307(7) .
C10 C11 1.526(9) .
N11 N12 1.353(7) .
O12 Mo9 1.955(5) 3_566
O12 Mo10 2.343(4) 3_566
N12 C20 1.323(7) .
C13 C14 1.378(10) .
C14 C15 1.372(10) .
C15 C17 1.373(9) .
C16 C17 1.398(8) .
C18 C19 1.548(9) .
O21 Mo2 1.883(4) 11_655
O28 Mo9 2.154(4) 3_566
O31 Mo4 2.3149(9) 11_655
O35 Mo2 2.3421(10) 11_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 0.000 -0.001 1954 905 ' '
2 0.000 0.091 0.525 11 13 ' '
3 0.000 0.216 0.531 9 7 ' '
4 0.000 0.284 0.031 9 9 ' '
5 -0.033 0.500 0.558 1954 905 ' '
6 0.000 0.408 0.025 12 13 ' '
7 0.000 0.591 0.975 12 12 ' '
8 0.000 0.716 0.969 9 8 ' '
9 0.000 0.784 0.469 9 11 ' '
10 0.000 0.908 0.475 11 12 ' '
11 0.250 0.033 0.750 9 8 ' '
12 0.250 0.467 0.250 9 8 ' '
13 0.250 0.533 0.750 9 8 ' '
14 0.250 0.967 0.250 9 8 ' '
15 0.500 0.091 0.975 12 12 ' '
16 0.500 0.216 0.969 9 8 ' '
17 0.500 0.284 0.469 9 11 ' '
18 0.500 0.408 0.475 11 12 ' '
19 0.500 0.591 0.525 11 13 ' '
20 0.500 0.716 0.531 9 7 ' '
21 0.500 0.784 0.031 9 9 ' '
22 0.500 0.908 0.025 12 13 ' '
23 0.750 0.033 0.750 9 8 ' '
24 0.750 0.467 0.250 9 8 ' '
25 0.750 0.533 0.750 9 8 ' '
26 0.750 0.967 0.250 9 8 ' '
