#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:25:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179630 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/94/4509419.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509419
loop_
_publ_author_name
'Dong, Bao-xia'
'Xu, Qiang'
_publ_section_title
;
 Structural Investigation of Flexible
 1,4-Bis(1,2,4-triazol-1-ylmethyl)benzene Ligand in Keggin-Based
 Polyoxometalate Frameworks
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2776
_journal_paper_doi               10.1021/cg9000076
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C36 H52 Co2 Mo12 N18 O48 Si'
_chemical_formula_weight         2802.19
_chemical_name_systematic
; 
 ? 
;
_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                105.82(3)
_cell_angle_beta                 90.50(3)
_cell_angle_gamma                109.19(3)
_cell_formula_units_Z            1
_cell_length_a                   10.190(2)
_cell_length_b                   13.450(3)
_cell_length_c                   14.880(3)
_cell_measurement_reflns_used    4676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      3.13
_cell_volume                     1842.2(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11721
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.056
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       0.0005(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         5784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0715P)²+116.4590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2246
_refine_ls_wR_factor_ref         0.2378
_reflns_number_gt                4676
_reflns_number_total             5565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9000076sup1.cif
_cod_data_source_block           7
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509419
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
Mo1 Mo 0.52480(19) 0.11938(14) 0.24455(11) 0.0310(5) Uani 1 1 d .
Mo2 Mo 0.38517(19) 0.22236(14) 0.08572(12) 0.0330(5) Uani 1 1 d .
Mo3 Mo 0.19324(19) -0.03657(15) 0.11534(12) 0.0336(5) Uani 1 1 d .
Mo4 Mo 0.58940(19) -0.12852(15) 0.15753(13) 0.0362(5) Uani 1 1 d .
Mo5 Mo 0.2826(2) -0.26677(14) -0.00500(12) 0.0377(5) Uani 1 1 d .
Mo6 Mo 0.17130(19) -0.11678(15) -0.13219(13) 0.0386(5) Uani 1 1 d .
Co1 Co 0.3553(3) 0.4902(2) 0.24255(18) 0.0294(6) Uani 1 1 d .
Si1 Si 0.5000 0.0000 0.0000 0.0286(16) Uani 1 2 d S
N1 N 0.2963(17) 0.4007(13) 0.3424(11) 0.034(4) Uani 1 1 d .
N2 N 0.2389(19) 0.2660(14) 0.4064(12) 0.039(4) Uani 1 1 d .
N3 N 0.295(2) 0.3628(15) 0.4804(13) 0.053(5) Uani 1 1 d .
N4 N 0.360(2) 0.8123(14) 0.3749(12) 0.040(4) Uani 1 1 d .
N5 N 0.464(2) 0.8161(16) 0.4344(12) 0.055(5) Uani 1 1 d .
N6 N 0.372(2) 0.6481(14) 0.3267(12) 0.043(4) Uani 1 1 d .
N7 N 0.5710(16) 0.5185(13) 0.2795(11) 0.032(4) Uani 1 1 d .
N8 N 0.7996(19) 0.5740(16) 0.2691(14) 0.050(5) Uani 1 1 d .
N9 N 0.7569(16) 0.4812(12) 0.2995(11) 0.031(4) Uani 1 1 d .
O1W O 0.412(2) 0.5571(13) 0.1308(11) 0.062(5) Uani 1 1 d .
O1 O 0.583(3) 0.024(2) 0.1011(17) 0.032(6) Uani 0.50 1 d P
O2W O 0.1461(16) 0.4435(13) 0.1836(12) 0.054(4) Uani 1 1 d .
O2 O 0.500(2) -0.1194(19) 0.0103(16) 0.024(5) Uiso 0.50 1 d P
O3 O 0.332(2) -0.0782(17) -0.0031(16) 0.022(5) Uani 0.50 1 d P
O3W O 0.0404(19) 0.6012(18) 0.1655(14) 0.078(6) Uani 1 1 d .
O4 O 0.426(3) 0.0559(19) 0.0832(17) 0.027(5) Uani 0.50 1 d P
O4W O 0.121(3) 0.316(3) -0.021(2) 0.065(10) Uani 0.50 1 d P
O5 O 0.182(3) -0.2482(17) -0.0955(12) 0.103(9) Uani 1 1 d .
O5W O 0.643(4) 0.551(3) 0.050(2) 0.061(10) Uani 0.50 1 d P
O6 O 0.0502(17) -0.0484(16) 0.1654(13) 0.063(5) Uani 1 1 d .
O7 O 0.7680(19) -0.0157(14) 0.1567(18) 0.089(8) Uani 1 1 d .
O8 O 0.3457(18) 0.206(2) -0.0368(12) 0.089(7) Uani 1 1 d .
O9 O 0.5807(18) 0.300(2) 0.0749(11) 0.099(9) Uani 1 1 d .
O10 O 0.5312(19) 0.1693(12) 0.3591(10) 0.056(5) Uani 1 1 d .
O11 O 0.4764(19) 0.2193(14) 0.2026(15) 0.084(7) Uani 1 1 d .
O12 O 0.194(3) -0.1766(16) 0.0909(12) 0.118(11) Uani 1 1 d .
O13 O 0.6424(18) -0.1895(13) 0.2269(10) 0.050(4) Uani 1 1 d .
O14 O 0.234(2) 0.1121(14) 0.0988(14) 0.072(6) Uani 1 1 d .
O15 O 0.0178(16) -0.1860(12) -0.1988(11) 0.052(4) Uani 1 1 d .
O16 O 0.1792(19) -0.3907(13) 0.0020(13) 0.061(5) Uani 1 1 d .
O17 O 0.4153(18) -0.227(2) 0.1100(11) 0.100(9) Uani 1 1 d .
O18 O 0.711(2) 0.1646(13) 0.228(2) 0.104(10) Uani 1 1 d .
O19 O 0.121(3) -0.0732(16) -0.0169(11) 0.097(9) Uani 1 1 d .
O20 O 0.3452(16) 0.3361(11) 0.1392(11) 0.049(4) Uani 1 1 d .
O21 O 0.539(2) -0.0258(13) 0.2421(18) 0.090(8) Uani 1 1 d .
O22 O 0.3213(19) 0.0244(14) 0.2154(16) 0.085(7) Uani 1 1 d .
C1 C 0.2390(19) 0.2940(15) 0.3264(13) 0.035(5) Uani 1 1 d .
H1A H 0.2032 0.2443 0.2675 0.042 Uiso 1 1 calc R
C2 C 0.322(3) 0.4369(16) 0.4380(16) 0.047(6) Uani 1 1 d .
H2A H 0.3562 0.5115 0.4706 0.056 Uiso 1 1 calc R
C3 C 0.189(2) 0.1574(16) 0.4177(17) 0.047(6) Uani 1 1 d .
H3A H 0.2623 0.1463 0.4514 0.056 Uiso 1 1 calc R
H3B H 0.1655 0.1032 0.3563 0.056 Uiso 1 1 calc R
C4 C 0.062(2) 0.1407(14) 0.4705(13) 0.031(4) Uani 1 1 d .
C5 C -0.071(3) 0.1085(18) 0.4189(17) 0.051(6) Uani 1 1 d .
H5A H -0.0776 0.0973 0.3543 0.062 Uiso 1 1 calc R
C6 C -0.194(3) 0.094(2) 0.4672(17) 0.053(6) Uani 1 1 d .
H6A H -0.2813 0.0761 0.4348 0.063 Uiso 1 1 calc R
C7 C -0.182(2) 0.1056(16) 0.5631(14) 0.035(5) Uani 1 1 d .
C8 C -0.046(3) 0.1421(18) 0.6109(15) 0.060(8) Uani 1 1 d .
H8A H -0.0353 0.1581 0.6760 0.072 Uiso 1 1 calc R
C9 C 0.065(2) 0.1538(17) 0.5652(16) 0.042(5) Uani 1 1 d .
H9A H 0.1513 0.1720 0.5992 0.051 Uiso 1 1 calc R
C11 C 0.308(2) 0.7139(18) 0.3122(15) 0.043(5) Uani 1 1 d .
H11A H 0.2370 0.6943 0.2645 0.051 Uiso 1 1 calc R
C12 C 0.469(3) 0.7156(17) 0.3986(14) 0.048(6) Uani 1 1 d .
H12A H 0.5363 0.6932 0.4218 0.058 Uiso 1 1 calc R
C13 C 0.625(2) 0.4526(15) 0.3047(13) 0.029(4) Uani 1 1 d .
H13A H 0.5741 0.3922 0.3239 0.035 Uiso 1 1 calc R
C14 C 0.680(3) 0.5899(19) 0.2594(16) 0.051(6) Uani 1 1 d .
H14A H 0.6731 0.6482 0.2396 0.061 Uiso 1 1 calc R
C15 C 0.857(2) 0.4275(18) 0.3108(16) 0.045(6) Uani 1 1 d .
H15A H 0.9280 0.4423 0.2683 0.054 Uiso 1 1 calc R
H15B H 0.8091 0.3486 0.2933 0.054 Uiso 1 1 calc R
C16 C 0.929(2) 0.4660(17) 0.4114(15) 0.039(5) Uani 1 1 d .
C17 C 0.917(2) 0.3921(17) 0.4584(17) 0.049(6) Uani 1 1 d .
H17A H 0.8642 0.3186 0.4297 0.059 Uiso 1 1 calc R
C18 C 1.016(3) 0.5766(19) 0.4490(18) 0.064(8) Uani 1 1 d .
H18A H 1.0296 0.6269 0.4148 0.076 Uiso 1 1 calc R
C10 C -0.311(3) 0.0939(19) 0.6125(18) 0.049(6) Uani 1 1 d .
H10A H -0.3848 0.0272 0.5769 0.058 Uiso 1 1 calc R
H10B H -0.2922 0.0859 0.6737 0.058 Uiso 1 1 calc 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'
Si Si 0.0817 0.0704 '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
O10 Mo1 O11 101.8(10) . .
O10 Mo1 O18 101.2(11) . .
O11 Mo1 O18 98.6(9) . .
O10 Mo1 O21 97.8(9) . .
O11 Mo1 O21 157.9(10) . .
O18 Mo1 O21 87.3(7) . .
O10 Mo1 O22 99.4(9) . .
O11 Mo1 O22 86.7(7) . .
O18 Mo1 O22 157.1(10) . .
O21 Mo1 O22 80.1(8) . .
O10 Mo1 O1 157.3(9) . .
O11 Mo1 O1 98.0(10) . .
O18 Mo1 O1 64.6(10) . .
O21 Mo1 O1 65.3(9) . .
O22 Mo1 O1 92.6(10) . .
O10 Mo1 O4 156.8(9) . .
O11 Mo1 O4 64.7(9) . .
O18 Mo1 O4 99.5(11) . .
O21 Mo1 O4 93.4(9) . .
O22 Mo1 O4 62.5(9) . .
O1 Mo1 O4 45.0(8) . .
O20 Mo2 O8 102.2(10) . .
O20 Mo2 O14 102.4(9) . .
O8 Mo2 O14 98.2(9) . .
O20 Mo2 O9 96.4(10) . .
O8 Mo2 O9 88.6(7) . .
O14 Mo2 O9 158.1(10) . .
O20 Mo2 O11 94.2(8) . .
O8 Mo2 O11 160.7(10) . .
O14 Mo2 O11 88.0(7) . .
O9 Mo2 O11 79.5(8) . .
O20 Mo2 O2 157.2(8) . 2_655
O8 Mo2 O2 67.7(9) . 2_655
O14 Mo2 O2 99.4(9) . 2_655
O9 Mo2 O2 63.9(9) . 2_655
O11 Mo2 O2 93.4(9) . 2_655
O20 Mo2 O4 153.0(8) . .
O8 Mo2 O4 103.1(10) . .
O14 Mo2 O4 64.8(8) . .
O9 Mo2 O4 93.4(10) . .
O11 Mo2 O4 63.0(8) . .
O2 Mo2 O4 46.6(8) 2_655 .
O6 Mo3 O22 101.0(10) . .
O6 Mo3 O12 100.3(12) . .
O22 Mo3 O12 97.3(9) . .
O6 Mo3 O19 100.9(10) . .
O22 Mo3 O19 156.1(11) . .
O12 Mo3 O19 88.0(7) . .
O6 Mo3 O14 99.8(9) . .
O22 Mo3 O14 88.6(7) . .
O12 Mo3 O14 157.5(10) . .
O19 Mo3 O14 78.4(8) . .
O6 Mo3 O3 156.4(9) . .
O22 Mo3 O3 100.5(10) . .
O12 Mo3 O3 67.4(10) . .
O19 Mo3 O3 60.1(9) . .
O14 Mo3 O3 90.2(8) . .
O6 Mo3 O4 156.4(9) . .
O22 Mo3 O4 65.2(9) . .
O12 Mo3 O4 100.4(11) . .
O19 Mo3 O4 91.0(10) . .
O14 Mo3 O4 62.5(8) . .
O3 Mo3 O4 45.8(8) . .
O13 Mo4 O21 101.5(9) . .
O13 Mo4 O17 101.7(11) . .
O21 Mo4 O17 98.5(10) . .
O13 Mo4 O7 98.8(9) . .
O21 Mo4 O7 89.3(7) . .
O17 Mo4 O7 156.0(10) . .
O13 Mo4 O8 96.5(8) . 2_655
O21 Mo4 O8 160.2(9) . 2_655
O17 Mo4 O8 85.7(8) . 2_655
O7 Mo4 O8 79.8(8) . 2_655
O13 Mo4 O2 154.4(8) . .
O21 Mo4 O2 102.0(10) . .
O17 Mo4 O2 64.8(9) . .
O7 Mo4 O2 91.5(10) . .
O8 Mo4 O2 62.3(8) 2_655 .
O13 Mo4 O1 156.7(9) . .
O21 Mo4 O1 66.0(9) . .
O17 Mo4 O1 99.7(11) . .
O7 Mo4 O1 62.8(9) . .
O8 Mo4 O1 94.2(9) 2_655 .
O2 Mo4 O1 47.0(8) . .
O16 Mo5 O5 101.1(11) . .
O16 Mo5 O9 102.8(10) . 2_655
O5 Mo5 O9 98.4(9) . 2_655
O16 Mo5 O17 97.5(10) . .
O5 Mo5 O17 158.7(11) . .
O9 Mo5 O17 87.4(7) 2_655 .
O16 Mo5 O12 96.2(10) . .
O5 Mo5 O12 88.0(8) . .
O9 Mo5 O12 158.3(11) 2_655 .
O17 Mo5 O12 79.8(9) . .
O16 Mo5 O2 155.1(9) . .
O5 Mo5 O2 101.4(10) . .
O9 Mo5 O2 63.4(9) 2_655 .
O17 Mo5 O2 62.9(9) . .
O12 Mo5 O2 95.1(10) . .
O16 Mo5 O3 154.2(8) . .
O5 Mo5 O3 65.1(9) . .
O9 Mo5 O3 100.9(10) 2_655 .
O17 Mo5 O3 93.8(10) . .
O12 Mo5 O3 63.0(8) . .
O2 Mo5 O3 49.0(8) . .
O15 Mo6 O19 103.3(10) . .
O15 Mo6 O7 104.6(10) . 2_655
O19 Mo6 O7 98.9(9) . 2_655
O15 Mo6 O18 96.4(9) . 2_655
O19 Mo6 O18 157.1(11) . 2_655
O7 Mo6 O18 87.1(7) 2_655 2_655
O15 Mo6 O5 94.7(10) . .
O19 Mo6 O5 85.8(7) . .
O7 Mo6 O5 158.4(10) 2_655 .
O18 Mo6 O5 81.1(8) 2_655 .
O15 Mo6 O3 153.5(8) . .
O19 Mo6 O3 61.8(9) . .
O7 Mo6 O3 99.6(10) 2_655 .
O18 Mo6 O3 95.5(10) 2_655 .
O5 Mo6 O3 63.8(9) . .
O15 Mo6 O1 156.3(8) . 2_655
O19 Mo6 O1 99.6(11) . 2_655
O7 Mo6 O1 65.6(9) 2_655 2_655
O18 Mo6 O1 62.6(9) 2_655 2_655
O5 Mo6 O1 92.8(10) . 2_655
O3 Mo6 O1 47.4(8) . 2_655
O1W Co1 N6 88.4(7) . .
O1W Co1 O2W 86.0(7) . .
N6 Co1 O2W 96.7(7) . .
O1W Co1 N1 171.9(6) . .
N6 Co1 N1 99.7(6) . .
O2W Co1 N1 93.1(6) . .
O1W Co1 N7 89.4(7) . .
N6 Co1 N7 92.1(7) . .
O2W Co1 N7 170.0(6) . .
N1 Co1 N7 90.2(6) . .
O1W Co1 O20 83.7(6) . .
N6 Co1 O20 172.1(7) . .
O2W Co1 O20 82.4(6) . .
N1 Co1 O20 88.2(6) . .
N7 Co1 O20 88.2(6) . .
O4 Si1 O4 180.0(19) 2_655 .
O4 Si1 O1 69.1(12) 2_655 2_655
O4 Si1 O1 110.9(12) . 2_655
O4 Si1 O1 110.9(12) 2_655 .
O4 Si1 O1 69.1(12) . .
O1 Si1 O1 180.0(19) 2_655 .
O4 Si1 O2 110.0(11) 2_655 2_655
O4 Si1 O2 70.0(11) . 2_655
O1 Si1 O2 72.5(12) 2_655 2_655
O1 Si1 O2 107.5(12) . 2_655
O4 Si1 O2 70.0(11) 2_655 .
O4 Si1 O2 110.0(11) . .
O1 Si1 O2 107.5(12) 2_655 .
O1 Si1 O2 72.5(12) . .
O2 Si1 O2 180(2) 2_655 .
O4 Si1 O3 68.3(11) 2_655 2_655
O4 Si1 O3 111.7(11) . 2_655
O1 Si1 O3 109.8(12) 2_655 2_655
O1 Si1 O3 70.2(12) . 2_655
O2 Si1 O3 73.3(11) 2_655 2_655
O2 Si1 O3 106.7(11) . 2_655
O4 Si1 O3 111.7(11) 2_655 .
O4 Si1 O3 68.3(11) . .
O1 Si1 O3 70.2(12) 2_655 .
O1 Si1 O3 109.8(12) . .
O2 Si1 O3 106.7(11) 2_655 .
O2 Si1 O3 73.3(11) . .
O3 Si1 O3 180.0(19) 2_655 .
C1 N1 C2 102.1(16) . .
C1 N1 Co1 128.1(13) . .
C2 N1 Co1 129.5(13) . .
C1 N2 N3 107.8(16) . .
C1 N2 C3 127.8(18) . .
N3 N2 C3 124.4(18) . .
C2 N3 N2 102.3(18) . .
C11 N4 N5 110.9(17) . .
C11 N4 C10 128(2) . 2_566
N5 N4 C10 121.3(19) . 2_566
C12 N5 N4 100.3(17) . .
C11 N6 C12 101.8(17) . .
C11 N6 Co1 128.9(15) . .
C12 N6 Co1 128.1(14) . .
C14 N7 C13 102.6(16) . .
C14 N7 Co1 127.2(13) . .
C13 N7 Co1 128.1(13) . .
C14 N8 N9 100.9(16) . .
C13 N9 N8 109.0(15) . .
C13 N9 C15 131.3(17) . .
N8 N9 C15 119.4(17) . .
Si1 O1 Mo1 123.5(14) . .
Si1 O1 Mo6 121.6(13) . 2_655
Mo1 O1 Mo6 96.5(10) . 2_655
Si1 O1 Mo4 120.2(14) . .
Mo1 O1 Mo4 94.0(8) . .
Mo6 O1 Mo4 93.9(9) 2_655 .
Si1 O2 Mo2 122.5(12) . 2_655
Si1 O2 Mo5 119.6(12) . .
Mo2 O2 Mo5 96.8(8) 2_655 .
Si1 O2 Mo4 119.7(12) . .
Mo2 O2 Mo4 96.9(8) 2_655 .
Mo5 O2 Mo4 95.5(8) . .
Si1 O3 Mo3 122.6(11) . .
Si1 O3 Mo6 120.4(12) . .
Mo3 O3 Mo6 98.1(8) . .
Si1 O3 Mo5 117.6(12) . .
Mo3 O3 Mo5 96.3(8) . .
Mo6 O3 Mo5 96.1(8) . .
Si1 O4 Mo2 120.5(12) . .
Si1 O4 Mo1 122.1(12) . .
Mo2 O4 Mo1 95.1(8) . .
Si1 O4 Mo3 122.7(13) . .
Mo2 O4 Mo3 94.8(8) . .
Mo1 O4 Mo3 94.7(8) . .
Mo5 O5 Mo6 135.0(13) . .
Mo6 O7 Mo4 137.5(12) 2_655 .
Mo2 O8 Mo4 133.2(13) . 2_655
Mo5 O9 Mo2 135.7(13) 2_655 .
Mo1 O11 Mo2 137.1(12) . .
Mo3 O12 Mo5 133.1(14) . .
Mo2 O14 Mo3 137.4(11) . .
Mo4 O17 Mo5 136.8(14) . .
Mo1 O18 Mo6 136.1(14) . 2_655
Mo6 O19 Mo3 139.8(14) . .
Mo2 O20 Co1 159.7(8) . .
Mo4 O21 Mo1 134.5(12) . .
Mo3 O22 Mo1 137.3(12) . .
N1 C1 N2 111.1(16) . .
N1 C1 H1A 124.4 . .
N2 C1 H1A 124.4 . .
N3 C2 N1 116.4(18) . .
N3 C2 H2A 121.8 . .
N1 C2 H2A 121.8 . .
N2 C3 C4 111.5(16) . .
N2 C3 H3A 109.3 . .
C4 C3 H3A 109.3 . .
N2 C3 H3B 109.3 . .
C4 C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
C9 C4 C5 117.4(19) . .
C9 C4 C3 125(2) . .
C5 C4 C3 118.0(19) . .
C4 C5 C6 120(2) . .
C4 C5 H5A 120.1 . .
C6 C5 H5A 120.1 . .
C7 C6 C5 119(2) . .
C7 C6 H6A 120.5 . .
C5 C6 H6A 120.5 . .
C6 C7 C8 118(2) . .
C6 C7 C10 118(2) . .
C8 C7 C10 123(2) . .
C9 C8 C7 121(2) . .
C9 C8 H8A 119.3 . .
C7 C8 H8A 119.3 . .
C8 C9 C4 124(2) . .
C8 C9 H9A 118.1 . .
C4 C9 H9A 118.1 . .
N6 C11 N4 110.7(19) . .
N6 C11 H11A 124.7 . .
N4 C11 H11A 124.7 . .
N5 C12 N6 116.1(19) . .
N5 C12 H12A 122.0 . .
N6 C12 H12A 122.0 . .
N9 C13 N7 112.1(17) . .
N9 C13 H13A 124.0 . .
N7 C13 H13A 124.0 . .
N7 C14 N8 115.5(18) . .
N7 C14 H14A 122.3 . .
N8 C14 H14A 122.3 . .
N9 C15 C16 113.2(17) . .
N9 C15 H15A 108.9 . .
C16 C15 H15A 108.9 . .
N9 C15 H15B 108.9 . .
C16 C15 H15B 108.9 . .
H15A C15 H15B 107.8 . .
C17 C16 C18 121(2) . .
C17 C16 C15 119.3(19) . .
C18 C16 C15 119.1(19) . .
C16 C17 C18 121(2) . 2_766
C16 C17 H17A 119.3 . .
C18 C17 H17A 119.3 2_766 .
C16 C18 C17 117(2) . 2_766
C16 C18 H18A 121.5 . .
C17 C18 H18A 121.5 2_766 .
N4 C10 C7 113.6(17) 2_566 .
N4 C10 H10A 108.9 2_566 .
C7 C10 H10A 108.9 . .
N4 C10 H10B 108.9 2_566 .
C7 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O10 1.645(14) .
Mo1 O11 1.824(15) .
Mo1 O18 1.838(17) .
Mo1 O21 1.997(15) .
Mo1 O22 2.015(17) .
Mo1 O1 2.36(3) .
Mo1 O4 2.41(2) .
Mo2 O20 1.701(12) .
Mo2 O8 1.801(17) .
Mo2 O14 1.808(17) .
Mo2 O9 1.955(19) .
Mo2 O11 1.982(16) .
Mo2 O2 2.31(2) 2_655
Mo2 O4 2.40(2) .
Mo3 O6 1.624(15) .
Mo3 O22 1.786(17) .
Mo3 O12 1.823(15) .
Mo3 O19 1.964(17) .
Mo3 O14 1.989(15) .
Mo3 O3 2.33(2) .
Mo3 O4 2.41(2) .
Mo4 O13 1.665(13) .
Mo4 O21 1.811(17) .
Mo4 O17 1.822(18) .
Mo4 O7 1.953(17) .
Mo4 O8 2.050(19) 2_655
Mo4 O2 2.41(2) .
Mo4 O1 2.44(2) .
Mo5 O16 1.686(15) .
Mo5 O5 1.800(19) .
Mo5 O9 1.846(18) 2_655
Mo5 O17 2.006(18) .
Mo5 O12 2.03(2) .
Mo5 O2 2.40(2) .
Mo5 O3 2.41(2) .
Mo6 O15 1.676(14) .
Mo6 O19 1.792(18) .
Mo6 O7 1.823(18) 2_655
Mo6 O18 1.976(18) 2_655
Mo6 O5 2.023(17) .
Mo6 O3 2.34(2) .
Mo6 O1 2.38(3) 2_655
Co1 O1W 2.098(16) .
Co1 N6 2.102(16) .
Co1 O2W 2.120(16) .
Co1 N1 2.129(17) .
Co1 N7 2.143(16) .
Co1 O20 2.189(13) .
Si1 O4 1.60(2) 2_655
Si1 O4 1.60(2) .
Si1 O1 1.62(2) 2_655
Si1 O1 1.62(2) .
Si1 O2 1.65(2) 2_655
Si1 O2 1.65(2) .
Si1 O3 1.68(2) 2_655
Si1 O3 1.68(2) .
N1 C1 1.31(2) .
N1 C2 1.36(3) .
N2 C1 1.34(3) .
N2 N3 1.40(2) .
N2 C3 1.44(3) .
N3 C2 1.28(3) .
N4 C11 1.33(3) .
N4 N5 1.35(3) .
N4 C10 1.47(3) 2_566
N5 C12 1.33(3) .
N6 C11 1.31(3) .
N6 C12 1.35(3) .
N7 C14 1.30(3) .
N7 C13 1.32(2) .
N8 C14 1.32(3) .
N8 N9 1.38(2) .
N9 C13 1.28(2) .
N9 C15 1.46(2) .
O1 Mo6 2.38(3) 2_655
O2 Mo2 2.31(2) 2_655
O7 Mo6 1.823(18) 2_655
O8 Mo4 2.050(19) 2_655
O9 Mo5 1.846(18) 2_655
O18 Mo6 1.976(18) 2_655
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 C4 1.50(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C9 1.37(3) .
C4 C5 1.42(3) .
C5 C6 1.44(3) .
C5 H5A 0.9300 .
C6 C7 1.39(3) .
C6 H6A 0.9300 .
C7 C8 1.42(4) .
C7 C10 1.49(3) .
C8 C9 1.31(3) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 C16 1.53(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.34(3) .
C16 C18 1.41(3) .
C17 C18 1.42(3) 2_766
C17 H17A 0.9300 .
C18 C17 1.42(3) 2_766
C18 H18A 0.9300 .
C10 N4 1.47(3) 2_566
C10 H10A 0.9700 .
C10 H10B 0.9700 .
