#------------------------------------------------------------------------------
#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/49/2004903.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2004903
loop_
_publ_author_name
'Lightfoot, P.'
'Masson, D.'
_publ_contact_author
;
  Dr Philip Lightfoot
  School of Chemistry
  University of St Andrews
  St Andrews
  Fife
  KY16 9ST
;
_publ_section_title
;[N(CH~3~)~4~]~2~[Co~2~Mo~6~O~12~(OH)~4~(PO~4~)(HPO~4~)~2~(H~2~PO~4~)].5H~2~O,
 a New One-Dimensional Molybdenum Phosphate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1077
_journal_page_last               1080
_journal_paper_doi               10.1107/S0108270195015551
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C4 H12 N)2 [H8 Co2 Mo6 O32 P4] , 5H2 O'
_chemical_formula_moiety         '2(C4 H12 N),Co2,[H8 Mo6 O32 P4],5(H2 O1)'
_chemical_formula_sum            'C8 H42 Co2 Mo6 N2 O37 P4'
_chemical_formula_weight         1575.81
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                92.96(1)
_cell_angle_beta                 112.946(9)
_cell_angle_gamma                77.55(1)
_cell_formula_units_Z            2
_cell_length_a                   13.012(2)
_cell_length_b                   14.133(2)
_cell_length_c                   11.856(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      17.3
_cell_volume                     1959.3(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corpration,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10414
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        -1.39
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.959
_exptl_absorpt_correction_T_max  0.33
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Matthews, 1968)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.671
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1532.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.350
_refine_diff_density_max         '1.62 located close to Mo(1)'
_refine_diff_density_min         -1.78
_refine_ls_extinction_coef       9.74E-7
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   4.910
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8250
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0410
_refine_ls_shift/esd_max         0.064
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0570
_reflns_number_observed          8250
_reflns_number_total             9971
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1218.cif
_cod_data_source_block           95-17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_formula_sum        'C8 H42 Co2 N2 Mo6 O37 P4 '
_cod_database_code               2004903
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mo(1) 0.0163(3) 0.0124(2) 0.0110(2) -0.0066(2) 0.0053(2) -0.0022(2)
Mo(2) 0.0192(3) 0.0137(2) 0.0126(2) -0.0082(2) 0.0079(2) -0.0030(2)
Mo(3) 0.0167(3) 0.0132(2) 0.0150(2) -0.0074(2) 0.0080(2) -0.0015(2)
Mo(4) 0.0161(3) 0.0132(2) 0.0133(2) -0.0068(2) 0.0054(2) -0.0016(2)
Mo(5) 0.0177(3) 0.0126(2) 0.0111(2) -0.0077(2) 0.0060(2) -0.0014(2)
Mo(6) 0.0157(3) 0.0107(2) 0.0123(2) -0.0062(2) 0.0066(2) -0.0011(2)
Co(1) 0.0176(6) 0.0119(5) 0.0123(5) -0.0080(4) 0.0061(4) -0.0026(4)
Co(2) 0.0172(6) 0.0113(5) 0.0161(5) -0.0064(4) 0.0087(4) -0.0012(4)
Co(3) 0.0210(4) 0.0158(4) 0.0222(4) -0.0065(3) 0.0114(3) -0.0020(3)
P(1) 0.0151(7) 0.0092(7) 0.0116(6) -0.0058(5) 0.0068(5) -0.0014(5)
P(2) 0.0244(8) 0.0173(7) 0.0123(7) -0.0098(6) 0.0076(6) -0.0056(5)
P(3) 0.0164(8) 0.0141(7) 0.0207(7) -0.0054(6) 0.0079(6) -0.0020(6)
P(4) 0.0211(8) 0.0118(7) 0.0123(6) -0.0082(6) 0.0088(6) -0.0008(5)
O(1) 0.022(2) 0.024(2) 0.013(2) -0.005(2) 0.006(2) -0.001(2)
O(2) 0.022(2) 0.017(2) 0.015(2) -0.007(2) 0.008(2) 0.000(2)
O(3) 0.020(2) 0.011(2) 0.015(2) -0.011(2) 0.008(2) -0.0040(10)
O(4) 0.025(2) 0.016(2) 0.014(2) -0.014(2) 0.010(2) -0.004(2)
O(5) 0.035(3) 0.025(2) 0.020(2) -0.010(2) 0.014(2) 0.001(2)
O(6) 0.019(2) 0.013(2) 0.016(2) -0.007(2) 0.008(2) -0.001(2)
O(7) 0.024(2) 0.015(2) 0.018(2) -0.005(2) 0.011(2) -0.004(2)
O(8) 0.029(3) 0.028(2) 0.026(2) -0.016(2) 0.015(2) -0.005(2)
O(9) 0.022(2) 0.016(2) 0.014(2) -0.009(2) 0.009(2) -0.001(2)
O(10) 0.027(2) 0.020(2) 0.022(2) -0.012(2) 0.008(2) -0.007(2)
O(11) 0.023(2) 0.013(2) 0.021(2) -0.006(2) 0.010(2) 0.001(2)
O(12) 0.021(2) 0.011(2) 0.016(2) -0.007(2) 0.009(2) -0.0010(10)
O(13) 0.033(3) 0.029(3) 0.016(2) -0.012(2) 0.011(2) -0.008(2)
O(14) 0.013(2) 0.017(2) 0.014(2) -0.005(2) 0.006(2) -0.003(2)
O(15) 0.021(2) 0.024(2) 0.026(2) -0.003(2) 0.012(2) -0.002(2)
O(16) 0.014(2) 0.016(2) 0.008(2) -0.004(2) 0.0040(10) 0.0000(10)
O(17) 0.018(2) 0.014(2) 0.011(2) -0.010(2) 0.007(2) -0.0040(10)
O(18) 0.015(2) 0.018(2) 0.009(2) -0.005(2) 0.0050(10) 0.0000(10)
O(19) 0.020(2) 0.010(2) 0.023(2) -0.008(2) 0.013(2) -0.004(2)
O(20) 0.024(2) 0.026(2) 0.015(2) -0.013(2) 0.010(2) -0.008(2)
O(21) 0.041(3) 0.020(2) 0.049(3) -0.003(2) 0.022(3) 0.010(2)
O(22) 0.030(3) 0.027(2) 0.017(2) -0.016(2) 0.014(2) -0.010(2)
O(23) 0.036(3) 0.041(3) 0.017(2) -0.022(2) 0.014(2) -0.015(2)
O(24) 0.027(3) 0.019(2) 0.030(2) -0.012(2) 0.009(2) -0.005(2)
O(25) 0.018(2) 0.022(2) 0.023(2) -0.002(2) 0.010(2) -0.001(2)
O(26) 0.017(2) 0.021(2) 0.019(2) -0.004(2) 0.005(2) 0.000(2)
O(27) 0.021(2) 0.032(3) 0.027(2) -0.003(2) 0.012(2) -0.001(2)
O(28) 0.025(2) 0.019(2) 0.021(2) -0.009(2) 0.014(2) -0.005(2)
O(29) 0.026(2) 0.017(2) 0.014(2) -0.011(2) 0.006(2) 0.001(2)
O(30) 0.022(2) 0.013(2) 0.019(2) -0.006(2) 0.010(2) 0.001(2)
O(31) 0.036(3) 0.020(2) 0.019(2) -0.014(2) 0.018(2) -0.002(2)
O(32) 0.049(3) 0.024(2) 0.027(2) -0.016(2) 0.023(2) -0.007(2)
O(33) 0.024(2) 0.019(2) 0.033(3) -0.006(2) 0.012(2) -0.005(2)
O(34) 0.021(2) 0.017(2) 0.018(2) -0.010(2) 0.006(2) 0.000(2)
O(35) 0.078(5) 0.113(7) 0.053(4) -0.071(5) -0.005(4) 0.021(4)
O(36) 0.094(5) 0.028(3) 0.028(3) -0.023(3) 0.010(3) -0.003(2)
O(37) 0.054(5) 0.170(10) 0.059(5) 0.023(5) 0.016(4) 0.027(5)
N(1) 0.027(3) 0.035(3) 0.035(3) -0.007(3) 0.015(3) 0.005(3)
N(2) 0.043(4) 0.039(4) 0.042(4) -0.012(3) -0.003(3) 0.000(3)
C(1) 0.052(6) 0.090(8) 0.055(6) -0.006(5) 0.021(5) 0.033(6)
C(2) 0.041(6) 0.094(9) 0.076(7) -0.022(5) 0.018(5) 0.025(6)
C(3) 0.110(10) 0.038(6) 0.130(10) -0.004(7) -0.010(9) 0.000(7)
C(4) 0.053(7) 0.26(2) 0.044(6) 0.010(10) 0.027(6) 0.023(9)
C(5) 0.063(7) 0.102(9) 0.044(6) 0.002(6) 0.013(5) 0.021(6)
C(6) 0.080(10) 0.090(10) 0.28(3) -0.055(9) -0.040(10) 0.020(10)
C(7) 0.150(10) 0.075(9) 0.072(9) -0.037(9) -0.019(9) 0.034(7)
C(8) 0.140(10) 0.110(10) 0.076(9) -0.010(10) 0.048(9) 0.002(8)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Mo(1) -0.20133(4) 0.34998(3) 0.78665(4) 0.0126(2) Uij
Mo(2) 0.04783(4) 0.35122(4) 0.73884(4) 0.0139(2) Uij
Mo(3) 0.23980(4) 0.33270(4) 0.92770(4) 0.0137(2) Uij
Mo(4) 0.25118(4) 0.31708(4) 1.22711(4) 0.0137(2) Uij
Mo(5) 0.06611(4) 0.31313(3) 1.25791(4) 0.0129(2) Uij
Mo(6) -0.19484(4) 0.33848(3) 1.00731(4) 0.0119(2) Uij
Co(1) 0.0000 0.5000 1.0000 0.0130(4) Uij
Co(2) 0.0000 0.0000 1.0000 0.0135(4) Uij
Co(3) 0.22148(7) 0.00548(6) 0.98364(8) 0.0182(3) Uij
P(1) 0.0547(1) 0.22018(10) 0.9830(1) 0.0109(6) Uij
P(2) -0.1200(1) 0.1981(1) 0.6011(1) 0.0170(6) Uij
P(3) 0.4023(1) 0.1515(1) 1.1204(1) 0.0164(6) Uij
P(4) -0.0949(1) 0.1501(1) 1.2031(1) 0.0135(6) Uij
O(1) -0.3345(4) 0.4148(3) 0.7152(4) 0.020(2) Uij
O(2) -0.1205(4) 0.4202(3) 0.7060(4) 0.017(2) Uij
O(3) -0.2179(3) 0.2467(3) 0.8763(3) 0.014(2) Uij
O(4) -0.1384(4) 0.4273(3) 0.9325(3) 0.016(2) Uij
O(5) 0.0722(4) 0.4189(3) 0.6447(4) 0.025(2) Uij
O(6) 0.0906(3) 0.4247(3) 0.8917(3) 0.015(2) Uij
O(7) 0.1808(4) 0.2456(3) 0.7984(4) 0.018(2) Uij
O(8) 0.3113(4) 0.3932(3) 0.8763(4) 0.024(2) Uij
O(9) 0.2879(3) 0.3908(3) 1.1046(3) 0.016(2) Uij
O(10) 0.3233(4) 0.3689(3) 1.3559(4) 0.023(2) Uij
O(11) 0.2015(4) 0.2141(3) 1.2778(4) 0.018(2) Uij
O(12) 0.0994(3) 0.4074(3) 1.1652(3) 0.015(2) Uij
O(13) 0.0928(4) 0.3609(3) 1.3960(4) 0.025(2) Uij
O(14) -0.1037(3) 0.3912(3) 1.1746(3) 0.014(2) Uij
O(15) -0.3267(4) 0.3987(3) 0.9881(4) 0.023(2) Uij
O(16) -0.0113(3) 0.2560(3) 1.0656(3) 0.012(2) Uij
O(17) 0.1682(3) 0.2536(3) 1.0351(3) 0.013(2) Uij
O(18) -0.0165(3) 0.2673(3) 0.8543(3) 0.014(2) Uij
O(19) 0.0749(3) 0.1095(3) 0.9755(4) 0.016(2) Uij
O(20) -0.2080(4) 0.2526(3) 0.6511(4) 0.020(2) Uij
O(21) -0.0618(4) 0.0983(3) 0.6764(5) 0.035(2) Uij
O(22) -0.0273(4) 0.2528(3) 0.6163(4) 0.022(2) Uij
O(23) -0.1799(4) 0.1740(4) 0.4698(4) 0.028(2) Uij
O(24) 0.3451(4) 0.0673(3) 1.0967(4) 0.025(2) Uij
O(25) 0.3712(4) 0.2151(3) 1.0067(4) 0.021(2) Uij
O(26) 0.3857(3) 0.2137(3) 1.2252(4) 0.019(2) Uij
O(27) 0.5344(4) 0.1126(3) 1.1611(4) 0.026(2) Uij
O(28) -0.0675(4) 0.0661(3) 1.1286(4) 0.019(2) Uij
O(29) 0.0052(4) 0.1944(3) 1.2855(3) 0.018(2) Uij
O(30) -0.1926(3) 0.2300(3) 1.1189(4) 0.017(2) Uij
O(31) -0.1420(4) 0.1072(3) 1.2877(4) 0.021(2) Uij
O(32) 0.2203(4) 0.0559(3) 0.8224(4) 0.029(2) Uij
O(33) 0.3444(4) -0.1178(3) 0.9869(4) 0.025(2) Uij
O(34) 0.1741(4) -0.0559(3) 1.1173(4) 0.018(2) Uij
O(35) -0.3319(6) 0.0589(6) 0.3915(6) 0.081(4) Uij
O(36) -0.7552(6) 0.0216(4) 0.3278(5) 0.053(3) Uij
O(37) 0.1341(6) 0.1058(8) 0.5328(7) 0.102(5) Uij
N(1) 0.3712(5) 0.5840(4) 0.6852(6) 0.031(3) Uij
N(2) 0.4404(6) 0.1896(5) 0.6511(6) 0.047(3) Uij
C(1) 0.4512(8) 0.5131(8) 0.7878(9) 0.066(5) Uij
C(2) 0.2502(8) 0.5818(9) 0.651(1) 0.068(6) Uij
C(3) 0.386(1) 0.6801(8) 0.747(1) 0.113(8) Uij
C(4) 0.407(1) 0.579(1) 0.587(1) 0.124(1) Uij
C(5) 0.3276(9) 0.2565(9) 0.6062(9) 0.074(6) Uij
C(6) 0.531(1) 0.241(1) 0.701(2) 0.173(1) Uij
C(7) 0.445(1) 0.1234(10) 0.749(1) 0.116(9) Uij
C(8) 0.449(1) 0.128(1) 0.551(1) 0.11(1) Uij
H(1) 0.4279 0.5222 0.8550 0.0787 Uij
H(2) 0.4496 0.4490 0.7605 0.0787 Uij
H(3) 0.5264 0.5238 0.8129 0.0787 Uij
H(4) 0.2336 0.5849 0.7220 0.0821 Uij
H(5) 0.2037 0.6357 0.5969 0.0821 Uij
H(6) 0.2354 0.5234 0.6103 0.0821 Uij
H(7) 0.4637 0.6847 0.7740 0.1361 Uij
H(8) 0.3391 0.7319 0.6903 0.1361 Uij
H(9) 0.3647 0.6831 0.8154 0.1361 Uij
H(10) 0.4089 0.5153 0.5558 0.1488 Uij
H(11) 0.3550 0.6246 0.5242 0.1488 Uij
H(12) 0.4810 0.5924 0.6149 0.1488 Uij
H(13) 0.3178 0.2925 0.6725 0.0886 Uij
H(14) 0.3236 0.2997 0.5451 0.0886 Uij
H(15) 0.2697 0.2204 0.5724 0.0886 Uij
H(16) 0.6027 0.1963 0.7305 0.2088 Uij
H(17) 0.5294 0.2816 0.6371 0.2088 Uij
H(18) 0.5224 0.2802 0.7646 0.2088 Uij
H(19) 0.4346 0.1608 0.8134 0.1391 Uij
H(20) 0.3866 0.0878 0.7147 0.1391 Uij
H(21) 0.5175 0.0799 0.7786 0.1391 Uij
H(22) 0.3868 0.0975 0.5196 0.1274 Uij
H(23) 0.4489 0.1679 0.4879 0.1274 Uij
H(24) 0.5189 0.0814 0.5804 0.1274 Uij
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo -1.683 0.686 'International Tables'
P 0.102 0.094 'International Tables'
Co 0.349 0.972 'International Tables'
O 0.011 0.006 'International Tables'
N 0.006 0.003 'International Tables'
C 0.003 0.002 'International Tables'
H 0.000 0.000 'International Tables'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Mo(6) Mo(1) O(1) 100.20(10) no
Mo(6) Mo(1) O(2) 134.30(10) no
Mo(6) Mo(1) O(3) 48.10(10) no
Mo(6) Mo(1) O(4) 49.00(10) no
Mo(6) Mo(1) O(18) 89.31(9) no
Mo(6) Mo(1) O(20) 134.00(10) no
O(1) Mo(1) O(2) 97.8(2) no
O(1) Mo(1) O(3) 104.7(2) no
O(1) Mo(1) O(4) 102.6(2) no
O(1) Mo(1) O(18) 170.3(2) no
O(1) Mo(1) O(20) 95.9(2) no
O(2) Mo(1) O(3) 156.4(2) no
O(2) Mo(1) O(4) 86.1(2) no
O(2) Mo(1) O(18) 73.80(10) no
O(2) Mo(1) O(20) 84.8(2) no
O(3) Mo(1) O(4) 95.5(2) no
O(3) Mo(1) O(18) 83.1(2) no
O(3) Mo(1) O(20) 86.2(2) no
O(4) Mo(1) O(18) 82.1(2) no
O(4) Mo(1) O(20) 160.4(2) no
O(18) Mo(1) O(20) 78.7(2) no
Mo(3) Mo(2) O(2) 134.20(10) no
Mo(3) Mo(2) O(5) 100.3(2) no
Mo(3) Mo(2) O(6) 49.30(10) no
Mo(3) Mo(2) O(7) 47.90(10) no
Mo(3) Mo(2) O(18) 87.67(9) no
Mo(3) Mo(2) O(22) 132.40(10) no
O(2) Mo(2) O(5) 99.0(2) no
O(2) Mo(2) O(6) 86.2(2) no
O(2) Mo(2) O(7) 154.5(2) no
O(2) Mo(2) O(18) 72.40(10) no
O(2) Mo(2) O(22) 83.9(2) no
O(5) Mo(2) O(6) 101.8(2) no
O(5) Mo(2) O(7) 105.6(2) no
O(5) Mo(2) O(18) 171.0(2) no
O(5) Mo(2) O(22) 99.5(2) no
O(6) Mo(2) O(7) 95.5(2) no
O(6) Mo(2) O(18) 80.20(10) no
O(6) Mo(2) O(22) 157.6(2) no
O(7) Mo(2) O(18) 82.8(2) no
O(7) Mo(2) O(22) 85.1(2) no
O(18) Mo(2) O(22) 77.60(10) no
Mo(2) Mo(3) O(6) 49.10(10) no
Mo(2) Mo(3) O(7) 48.00(10) no
Mo(2) Mo(3) O(8) 100.9(2) no
Mo(2) Mo(3) O(9) 133.70(10) no
Mo(2) Mo(3) O(17) 89.88(10) no
Mo(2) Mo(3) O(25) 132.50(10) no
O(6) Mo(3) O(7) 95.5(2) no
O(6) Mo(3) O(8) 103.5(2) no
O(6) Mo(3) O(9) 85.1(2) no
O(6) Mo(3) O(17) 81.00(10) no
O(6) Mo(3) O(25) 158.2(2) no
O(7) Mo(3) O(8) 104.6(2) no
O(7) Mo(3) O(9) 158.2(2) no
O(7) Mo(3) O(17) 85.00(10) no
O(7) Mo(3) O(25) 85.0(2) no
O(8) Mo(3) O(9) 96.4(2) no
O(8) Mo(3) O(17) 168.8(2) no
O(8) Mo(3) O(25) 97.4(2) no
O(9) Mo(3) O(17) 73.60(10) no
O(9) Mo(3) O(25) 86.5(2) no
O(17) Mo(3) O(25) 77.4(2) no
Mo(5) Mo(4) O(9) 134.00(10) no
Mo(5) Mo(4) O(10) 101.2(2) no
Mo(5) Mo(4) O(11) 48.30(10) no
Mo(5) Mo(4) O(12) 49.40(10) no
Mo(5) Mo(4) O(17) 86.93(9) no
Mo(5) Mo(4) O(26) 134.00(10) no
O(9) Mo(4) O(10) 98.2(2) no
O(9) Mo(4) O(11) 154.5(2) no
O(9) Mo(4) O(12) 85.9(2) no
O(9) Mo(4) O(17) 73.40(10) no
O(9) Mo(4) O(26) 83.5(2) no
O(10) Mo(4) O(11) 106.1(2) no
O(10) Mo(4) O(12) 102.5(2) no
O(10) Mo(4) O(17) 171.1(2) no
O(10) Mo(4) O(26) 96.7(2) no
O(11) Mo(4) O(12) 96.0(2) no
O(11) Mo(4) O(17) 81.9(2) no
O(11) Mo(4) O(26) 86.2(2) no
O(12) Mo(4) O(17) 80.10(10) no
O(12) Mo(4) O(26) 159.2(2) no
O(17) Mo(4) O(26) 79.70(10) no
Mo(4) Mo(5) O(11) 47.70(10) no
Mo(4) Mo(5) O(12) 49.40(10) no
Mo(4) Mo(5) O(13) 101.3(2) no
Mo(4) Mo(5) O(14) 133.00(10) no
Mo(4) Mo(5) O(16) 90.78(10) no
Mo(4) Mo(5) O(29) 129.70(10) no
O(11) Mo(5) O(12) 95.5(2) no
O(11) Mo(5) O(13) 105.0(2) no
O(11) Mo(5) O(14) 158.0(2) no
O(11) Mo(5) O(16) 85.9(2) no
O(11) Mo(5) O(29) 82.6(2) no
O(12) Mo(5) O(13) 103.8(2) no
O(12) Mo(5) O(14) 84.3(2) no
O(12) Mo(5) O(16) 81.20(10) no
O(12) Mo(5) O(29) 157.3(2) no
O(13) Mo(5) O(14) 96.4(2) no
O(13) Mo(5) O(16) 167.3(2) no
O(13) Mo(5) O(29) 98.5(2) no
O(14) Mo(5) O(16) 72.30(10) no
O(14) Mo(5) O(29) 89.2(2) no
O(16) Mo(5) O(29) 76.10(10) no
Mo(1) Mo(6) O(3) 48.10(10) no
Mo(1) Mo(6) O(4) 49.20(10) no
Mo(1) Mo(6) O(14) 134.70(10) no
Mo(1) Mo(6) O(15) 101.10(10) no
Mo(1) Mo(6) O(16) 88.05(9) no
Mo(1) Mo(6) O(30) 135.60(10) no
O(3) Mo(6) O(4) 95.6(2) no
O(3) Mo(6) O(14) 154.7(2) no
O(3) Mo(6) O(15) 104.6(2) no
O(3) Mo(6) O(16) 82.1(2) no
O(3) Mo(6) O(30) 87.8(2) no
O(4) Mo(6) O(14) 86.7(2) no
O(4) Mo(6) O(15) 103.8(2) no
O(4) Mo(6) O(16) 81.4(2) no
O(4) Mo(6) O(30) 159.8(2) no
O(14) Mo(6) O(15) 99.2(2) no
O(14) Mo(6) O(16) 73.30(10) no
O(14) Mo(6) O(30) 81.9(2) no
O(15) Mo(6) O(16) 170.8(2) no
O(15) Mo(6) O(30) 94.5(2) no
O(16) Mo(6) O(30) 79.30(10) no
O(4) Co(1) O(4) 180.0 no
O(4) Co(1) O(6) 96.20(10) no
O(4) Co(1) O(6) 83.80(10) no
O(4) Co(1) O(12) 96.20(10) no
O(4) Co(1) O(12) 83.80(10) no
O(4) Co(1) O(6) 83.80(10) no
O(4) Co(1) O(6) 96.20(10) no
O(4) Co(1) O(12) 83.80(10) no
O(4) Co(1) O(12) 96.20(10) no
O(6) Co(1) O(6) 180.00000(10) no
O(6) Co(1) O(12) 95.50(10) no
O(6) Co(1) O(12) 84.50(10) no
O(6) Co(1) O(12) 84.50(10) no
O(6) Co(1) O(12) 95.50(10) no
O(12) Co(1) O(12) 180.0 no
O(19) Co(2) O(19) 180.0 no
O(19) Co(2) O(28) 99.6(2) no
O(19) Co(2) O(28) 80.4(2) no
O(19) Co(2) O(34) 80.0(2) no
O(19) Co(2) O(34) 100.0(2) no
O(19) Co(2) O(28) 80.4(2) no
O(19) Co(2) O(28) 99.6(2) no
O(19) Co(2) O(34) 100.0(2) no
O(19) Co(2) O(34) 80.0(2) no
O(28) Co(2) O(28) 180.0 no
O(28) Co(2) O(34) 101.2(2) no
O(28) Co(2) O(34) 78.8(2) no
O(28) Co(2) O(34) 78.8(2) no
O(28) Co(2) O(34) 101.2(2) no
O(34) Co(2) O(34) 180.0 no
O(19) Co(3) O(24) 101.0(2) no
O(19) Co(3) O(28) 75.00(10) no
O(19) Co(3) O(32) 94.1(2) no
O(19) Co(3) O(33) 168.0(2) no
O(19) Co(3) O(34) 78.3(2) no
O(24) Co(3) O(28) 172.5(2) no
O(24) Co(3) O(32) 96.7(2) no
O(24) Co(3) O(33) 89.2(2) no
O(24) Co(3) O(34) 99.6(2) no
O(28) Co(3) O(32) 90.0(2) no
O(28) Co(3) O(33) 94.1(2) no
O(28) Co(3) O(34) 73.40(10) no
O(32) Co(3) O(33) 90.9(2) no
O(32) Co(3) O(34) 163.1(2) no
O(33) Co(3) O(34) 94.0(2) no
O(16) P(1) O(17) 108.5(2) no
O(16) P(1) O(18) 108.1(2) no
O(16) P(1) O(19) 110.7(2) no
O(17) P(1) O(18) 108.8(2) no
O(17) P(1) O(19) 110.9(2) no
O(18) P(1) O(19) 109.7(2) no
O(20) P(2) O(21) 107.3(3) no
O(20) P(2) O(22) 112.6(2) no
O(20) P(2) O(23) 109.7(3) no
O(21) P(2) O(22) 108.3(3) no
O(21) P(2) O(23) 106.7(3) no
O(22) P(2) O(23) 111.9(2) no
O(24) P(3) O(25) 114.3(3) no
O(24) P(3) O(26) 112.8(3) no
O(24) P(3) O(27) 109.0(3) no
O(25) P(3) O(26) 110.6(2) no
O(25) P(3) O(27) 103.0(2) no
O(26) P(3) O(27) 106.4(2) no
O(28) P(4) O(29) 116.4(2) no
O(28) P(4) O(30) 110.3(2) no
O(28) P(4) O(31) 104.5(2) no
O(29) P(4) O(30) 110.1(2) no
O(29) P(4) O(31) 107.7(2) no
O(30) P(4) O(31) 107.3(2) no
Mo(1) O(2) Mo(2) 114.5(2) no
Mo(1) O(3) Mo(6) 83.80(10) no
Mo(1) O(4) Mo(6) 81.80(10) no
Mo(1) O(4) Co(1) 134.9(2) no
Mo(6) O(4) Co(1) 134.2(2) no
Mo(2) O(6) Mo(3) 81.50(10) no
Mo(2) O(6) Co(1) 134.9(2) no
Mo(3) O(6) Co(1) 135.4(2) no
Mo(2) O(7) Mo(3) 84.1(2) no
Mo(3) O(9) Mo(4) 113.4(2) no
Mo(4) O(11) Mo(5) 84.0(2) no
Mo(4) O(12) Mo(5) 81.20(10) no
Mo(4) O(12) Co(1) 134.6(2) no
Mo(5) O(12) Co(1) 135.0(2) no
Mo(5) O(14) Mo(6) 113.5(2) no
Mo(5) O(16) Mo(6) 100.20(10) no
Mo(5) O(16) P(1) 124.9(2) no
Mo(6) O(16) P(1) 127.5(2) no
Mo(3) O(17) Mo(4) 98.80(10) no
Mo(3) O(17) P(1) 126.2(2) no
Mo(4) O(17) P(1) 127.3(2) no
Mo(1) O(18) Mo(2) 98.90(10) no
Mo(1) O(18) P(1) 125.9(2) no
Mo(2) O(18) P(1) 126.3(2) no
Co(2) O(19) Co(3) 90.40(10) no
Co(2) O(19) P(1) 136.8(2) no
Co(3) O(19) P(1) 130.9(2) no
Mo(1) O(20) P(2) 133.8(3) no
Mo(2) O(22) P(2) 135.0(2) no
Co(3) O(24) P(3) 147.5(3) no
Mo(3) O(25) P(3) 131.5(2) no
Mo(4) O(26) P(3) 130.8(2) no
Co(2) O(28) Co(3) 83.70(10) no
Co(2) O(28) P(4) 152.9(3) no
Co(3) O(28) P(4) 114.5(2) no
Mo(5) O(29) P(4) 131.7(2) no
Mo(6) O(30) P(4) 132.3(2) no
Co(2) O(34) Co(3) 87.10(10) no
C(1) N(1) C(2) 113.5(7) no
C(1) N(1) C(3) 100.9(8) no
C(1) N(1) C(4) 111.6(8) no
C(2) N(1) C(3) 105.6(9) no
C(2) N(1) C(4) 114.9(8) no
C(3) N(1) C(4) 109.0(10) no
C(5) N(2) C(6) 111.4(10) no
C(5) N(2) C(7) 108.0(9) no
C(5) N(2) C(8) 108.4(9) no
C(6) N(2) C(7) 109.0(10) no
C(6) N(2) C(8) 112.0(10) no
C(7) N(2) C(8) 106.7(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo(1) Mo(6) ? 2.5968(6) yes
Mo(1) O(1) ? 1.676(4) yes
Mo(1) O(2) ? 2.082(4) yes
Mo(1) O(3) ? 1.945(4) yes
Mo(1) O(4) ? 1.985(4) yes
Mo(1) O(18) ? 2.274(4) yes
Mo(1) O(20) ? 2.049(4) yes
Mo(2) Mo(3) ? 2.5961(7) yes
Mo(2) O(2) ? 2.087(4) yes
Mo(2) O(5) ? 1.666(4) yes
Mo(2) O(6) ? 1.985(4) yes
Mo(2) O(7) ? 1.940(4) yes
Mo(2) O(18) ? 2.339(4) yes
Mo(2) O(22) ? 2.066(4) yes
Mo(3) O(6) ? 1.991(4) yes
Mo(3) O(7) ? 1.936(4) yes
Mo(3) O(8) ? 1.675(4) yes
Mo(3) O(9) ? 2.118(4) yes
Mo(3) O(17) ? 2.293(4) yes
Mo(3) O(25) ? 2.062(4) yes
Mo(4) Mo(5) ? 2.5849(7) yes
Mo(4) O(9) ? 2.082(4) yes
Mo(4) O(10) ? 1.677(4) yes
Mo(4) O(11) ? 1.923(4) yes
Mo(4) O(12) ? 1.987(4) yes
Mo(4) O(17) ? 2.333(4) yes
Mo(4) O(26) ? 2.031(4) yes
Mo(5) O(11) ? 1.940(4) yes
Mo(5) O(12) ? 1.986(4) yes
Mo(5) O(13) ? 1.674(4) yes
Mo(5) O(14) ? 2.106(4) yes
Mo(5) O(16) ? 2.287(4) yes
Mo(5) O(29) ? 2.095(4) yes
Mo(6) O(3) ? 1.945(4) yes
Mo(6) O(4) ? 1.981(4) yes
Mo(6) O(14) ? 2.071(4) yes
Mo(6) O(15) ? 1.675(4) yes
Mo(6) O(16) ? 2.267(4) yes
Mo(6) O(30) ? 2.065(4) yes
Co(1) O(4) ? 2.128(4) yes
Co(1) O(4) ? 2.128(4) no
Co(1) O(6) ? 2.161(4) yes
Co(1) O(6) ? 2.161(4) no
Co(1) O(12) ? 2.187(4) yes
Co(1) O(12) ? 2.187(4) no
Co(2) O(19) ? 2.085(4) yes
Co(2) O(19) ? 2.085(4) no
Co(2) O(28) ? 2.124(4) yes
Co(2) O(28) ? 2.124(4) no
Co(2) O(34) ? 2.139(4) yes
Co(2) O(34) ? 2.139(4) no
Co(3) O(19) ? 2.114(4) yes
Co(3) O(24) ? 1.988(4) yes
Co(3) O(28) 2_557 2.337(4) yes
Co(3) O(32) ? 2.068(4) yes
Co(3) O(33) ? 2.086(4) yes
Co(3) O(34) ? 2.185(4) yes
P(1) O(16) ? 1.540(4) yes
P(1) O(17) ? 1.532(4) yes
P(1) O(18) ? 1.538(4) yes
P(1) O(19) ? 1.533(4) yes
P(2) O(20) ? 1.536(4) yes
P(2) O(21) ? 1.581(5) yes
P(2) O(22) ? 1.518(4) yes
P(2) O(23) ? 1.504(4) yes
P(3) O(24) ? 1.494(4) yes
P(3) O(25) ? 1.527(4) yes
P(3) O(26) ? 1.542(4) yes
P(3) O(27) ? 1.570(5) yes
P(4) O(28) ? 1.508(4) yes
P(4) O(29) ? 1.529(4) yes
P(4) O(30) ? 1.548(4) yes
P(4) O(31) ? 1.565(4) yes
N(1) C(1) ? 1.500(10) no
N(1) C(2) ? 1.470(10) no
N(1) C(3) ? 1.530(10) no
N(1) C(4) ? 1.410(10) no
N(2) C(5) ? 1.480(10) no
N(2) C(6) ? 1.440(10) no
N(2) C(7) ? 1.500(10) no
N(2) C(8) ? 1.460(10) no