#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/07/4310764.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_4310764
loop_
_publ_author_name
'Cai-Ming Liu'
'Ebbe Nordlander'
'Derek Schmeh'
'Richard Shoemaker'
'Cortlandt G. Pierpont'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of Colorado
Boulder, CO  80309
;
_publ_contact_author_name        'Professor Cortlandt Pierpont'
_publ_section_title
;
 Coordination Complexes of Molybdenum with 3,6-Di-tert-butylcatechol.
 Addition Products of DMSO, Pyridine N-oxide, and Triphenylarsine Oxide to
 the Putative [MoVIO(3,6-DBCat)2] Monomer and Self-Assembly of the Chiral
 [{MoVIO(3,6-DBCat)2}4] Square
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2114
_journal_page_last               2124
_journal_paper_doi               10.1021/ic0354264
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C39.5 H52.5 Cl Co Mo N0.5 O5'
_chemical_formula_weight         809.11
_chemical_name_systematic
; 
 (CoCp2)[MoO(3,6-DBCat)2] 1/2CH2Cl2 1/2CH3CN 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.8010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0347(2)
_cell_length_b                   15.1104(2)
_cell_length_c                   20.13870(10)
_cell_measurement_reflns_used    564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      13.2
_cell_volume                     3816.63(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      138(2)
_diffrn_measurement_device       'Siemens 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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34467
_diffrn_reflns_theta_max         31.34
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       needle
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.730
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.058
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         11673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0563P)²+3.8500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1150
_refine_ls_wR_factor_obs         0.1063
_reflns_number_observed          9537
_reflns_number_total             11673
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0354264si20031211_050150_1.cif
_cod_data_source_block           (CoCp2)[MoO(3,6-DBCat)2]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+3.8500P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+3.8500P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C39.5 H52.5 Cl Co Mo N0.50 O5'
_cod_database_code               4310764
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo Mo 0.149153(14) 0.255601(11) 0.239668(9) 0.01740(5) Uani 1 d . .
Co Co 0.76183(2) 0.08898(2) 0.187995(15) 0.01960(7) Uani 1 d . .
O1 O 0.22338(12) 0.31692(10) 0.17867(8) 0.0200(3) Uani 1 d . .
O2 O 0.29343(13) 0.26793(11) 0.30229(8) 0.0212(3) Uani 1 d . .
O4 O 0.09598(12) 0.27669(10) 0.32182(8) 0.0214(3) Uani 1 d . .
O5 O 0.12253(13) 0.15011(11) 0.21250(9) 0.0256(3) Uani 1 d . .
O3 O 0.02389(13) 0.33015(11) 0.19899(8) 0.0234(3) Uani 1 d . .
C21 C 0.0001(2) 0.3162(2) 0.43772(11) 0.0230(4) Uani 1 d . .
C20 C -0.1251(2) 0.40954(13) 0.22162(11) 0.0192(4) Uani 1 d . .
C17 C -0.0452(2) 0.34563(14) 0.36225(11) 0.0205(4) Uani 1 d . .
C3 C 0.4779(2) 0.30549(14) 0.30998(11) 0.0199(4) Uani 1 d . .
C25 C -0.1633(2) 0.44705(14) 0.14844(12) 0.0206(4) Uani 1 d . .
C11 C 0.3595(2) 0.38408(15) 0.09040(11) 0.0212(4) Uani 1 d . .
C16 C 0.0042(2) 0.32459(13) 0.31035(11) 0.0184(4) Uani 1 d . .
C1 C 0.3309(2) 0.32711(13) 0.20479(11) 0.0180(4) Uani 1 d . .
C4 C 0.5439(2) 0.34300(15) 0.27334(11) 0.0216(4) Uani 1 d . .
H4A H 0.6159(2) 0.35066(15) 0.29551(11) 0.026 Uiso 1 calc R .
C6 C 0.3985(2) 0.36121(13) 0.16720(11) 0.0185(4) Uani 1 d . .
C5 C 0.5056(2) 0.36929(15) 0.20479(11) 0.0212(4) Uani 1 d . .
H5B H 0.5535(2) 0.39336(15) 0.18291(11) 0.025 Uiso 1 calc R .
C7 C 0.5202(2) 0.2690(2) 0.38350(11) 0.0224(4) Uani 1 d . .
C19 C -0.1756(2) 0.42851(15) 0.27297(12) 0.0231(4) Uani 1 d . .
H19A H -0.2370(2) 0.46307(15) 0.26179(12) 0.028 Uiso 1 calc R .
C15 C -0.0353(2) 0.35517(13) 0.24249(11) 0.0187(4) Uani 1 d . .
C14 C 0.3132(2) 0.3002(2) 0.05008(12) 0.0305(5) Uani 1 d . .
H14A H 0.2562(2) 0.2778(2) 0.06708(12) 0.046 Uiso 1 calc R .
H14B H 0.3681(2) 0.2562(2) 0.05599(12) 0.046 Uiso 1 calc R .
H14C H 0.2863(2) 0.3143(2) 0.00197(12) 0.046 Uiso 1 calc R .
C24 C 0.1108(2) 0.3567(2) 0.46749(13) 0.0287(5) Uani 1 d . .
H24A H 0.1060(2) 0.4200(2) 0.46429(13) 0.043 Uiso 1 calc R .
H24B H 0.1582(2) 0.3357(2) 0.44185(13) 0.043 Uiso 1 calc R .
H24C H 0.1378(2) 0.3396(2) 0.51499(13) 0.043 Uiso 1 calc R .
C2 C 0.3702(2) 0.30029(14) 0.27402(11) 0.0181(4) Uani 1 d . .
C28 C -0.0726(2) 0.5000(2) 0.13211(14) 0.0327(5) Uani 1 d . .
H28A H -0.0119(2) 0.4623(2) 0.13662(14) 0.049 Uiso 1 calc R .
H28B H -0.0535(2) 0.5487(2) 0.16374(14) 0.049 Uiso 1 calc R .
H28C H -0.0959(2) 0.5222(2) 0.08577(14) 0.049 Uiso 1 calc R .
C18 C -0.1371(2) 0.3973(2) 0.34043(12) 0.0242(4) Uani 1 d . .
H18A H -0.1743(2) 0.4116(2) 0.37233(12) 0.029 Uiso 1 calc R .
C27 C -0.2572(2) 0.5104(2) 0.14042(13) 0.0287(5) Uani 1 d . .
H27A H -0.2787(2) 0.5324(2) 0.09397(13) 0.043 Uiso 1 calc R .
H27B H -0.2362(2) 0.5590(2) 0.17188(13) 0.043 Uiso 1 calc R .
H27C H -0.3157(2) 0.4796(2) 0.15038(13) 0.043 Uiso 1 calc R .
C10 C 0.6409(2) 0.2795(2) 0.41039(12) 0.0292(5) Uani 1 d . .
H10A H 0.6646(2) 0.2561(2) 0.45633(12) 0.044 Uiso 1 calc R .
H10B H 0.6592(2) 0.3411(2) 0.41093(12) 0.044 Uiso 1 calc R .
H10C H 0.6749(2) 0.2480(2) 0.38080(12) 0.044 Uiso 1 calc R .
C9 C 0.4683(2) 0.3182(2) 0.43291(12) 0.0306(5) Uani 1 d . .
H9A H 0.3922(2) 0.3124(2) 0.41687(12) 0.046 Uiso 1 calc R .
H9B H 0.4873(2) 0.3797(2) 0.43436(12) 0.046 Uiso 1 calc R .
H9C H 0.4931(2) 0.2933(2) 0.47833(12) 0.046 Uiso 1 calc R .
C13 C 0.4498(2) 0.4182(2) 0.06222(12) 0.0269(5) Uani 1 d . .
H13A H 0.4223(2) 0.4318(2) 0.01407(12) 0.040 Uiso 1 calc R .
H13B H 0.5040(2) 0.3736(2) 0.06803(12) 0.040 Uiso 1 calc R .
H13C H 0.4799(2) 0.4707(2) 0.08687(12) 0.040 Uiso 1 calc R .
C35 C 0.6605(2) 0.0561(2) 0.24413(15) 0.0359(6) Uani 1 d . .
H35A H 0.6048(2) 0.0107(2) 0.23217(15) 0.043 Uiso 1 calc R .
C32 C 0.7514(2) 0.1267(2) 0.08995(13) 0.0330(5) Uani 1 d . .
H32A H 0.7125(2) 0.1785(2) 0.06663(13) 0.040 Uiso 1 calc R .
C23 C 0.0085(2) 0.2152(2) 0.44300(13) 0.0327(5) Uani 1 d . .
H23A H -0.0608(2) 0.1895(2) 0.42439(13) 0.049 Uiso 1 calc R .
H23B H 0.0355(2) 0.1983(2) 0.49053(13) 0.049 Uiso 1 calc R .
H23C H 0.0559(2) 0.1944(2) 0.41738(13) 0.049 Uiso 1 calc R .
C8 C 0.4948(2) 0.1696(2) 0.38316(13) 0.0291(5) Uani 1 d . .
H8A H 0.4191(2) 0.1610(2) 0.36642(13) 0.044 Uiso 1 calc R .
H8B H 0.5195(2) 0.1466(2) 0.42921(13) 0.044 Uiso 1 calc R .
H8C H 0.5298(2) 0.1391(2) 0.35363(13) 0.044 Uiso 1 calc R .
C12 C 0.2722(2) 0.4552(2) 0.07664(13) 0.0304(5) Uani 1 d . .
H12A H 0.2143(2) 0.4353(2) 0.09388(13) 0.046 Uiso 1 calc R .
H12B H 0.2466(2) 0.4656(2) 0.02789(13) 0.046 Uiso 1 calc R .
H12C H 0.3009(2) 0.5090(2) 0.09954(13) 0.046 Uiso 1 calc R .
C37 C 0.7483(2) 0.1899(2) 0.25253(13) 0.0320(5) Uani 1 d . .
H37A H 0.7644(2) 0.2525(2) 0.24742(13) 0.038 Uiso 1 calc R .
C26 C -0.1986(2) 0.3711(2) 0.09632(13) 0.0304(5) Uani 1 d . .
H26A H -0.1405(2) 0.3305(2) 0.10061(13) 0.046 Uiso 1 calc R .
H26B H -0.2194(2) 0.3947(2) 0.05035(13) 0.046 Uiso 1 calc R .
H26C H -0.2579(2) 0.3406(2) 0.10550(13) 0.046 Uiso 1 calc R .
C33 C 0.8600(2) 0.1259(2) 0.12971(14) 0.0350(6) Uani 1 d . .
H33A H 0.9085(2) 0.1768(2) 0.13840(14) 0.042 Uiso 1 calc R .
C22 C -0.0693(2) 0.3471(2) 0.48373(13) 0.0398(7) Uani 1 d . .
H22A H -0.1398(2) 0.3230(2) 0.46670(13) 0.060 Uiso 1 calc R .
H22B H -0.0731(2) 0.4105(2) 0.48320(13) 0.060 Uiso 1 calc R .
H22C H -0.0386(2) 0.3270(2) 0.53012(13) 0.060 Uiso 1 calc R .
C38 C 0.8204(2) 0.1244(2) 0.28795(13) 0.0333(5) Uani 1 d . .
H38A H 0.8959(2) 0.1344(2) 0.31126(13) 0.040 Uiso 1 calc R .
C36 C 0.6482(2) 0.1471(2) 0.22496(15) 0.0333(5) Uani 1 d . .
H36A H 0.5827(2) 0.1752(2) 0.19726(15) 0.040 Uiso 1 calc R .
C34 C 0.7681(3) 0.0426(2) 0.28300(14) 0.0382(6) Uani 1 d . .
H34A H 0.7998(3) -0.0135(2) 0.30287(14) 0.046 Uiso 1 calc R .
C31 C 0.7083(2) 0.0410(2) 0.09064(13) 0.0341(6) Uani 1 d . .
H31A H 0.6352(2) 0.0225(2) 0.06756(13) 0.041 Uiso 1 calc R .
C30 C 0.7918(3) -0.0138(2) 0.13135(14) 0.0376(6) Uani 1 d . .
H30A H 0.7857(3) -0.0767(2) 0.14149(14) 0.045 Uiso 1 calc R .
C29 C 0.8851(2) 0.0393(2) 0.15488(15) 0.0375(6) Uani 1 d . .
H29A H 0.9540(2) 0.0194(2) 0.18441(15) 0.045 Uiso 1 calc R .
Cl1 Cl 0.38598(12) 0.08726(10) 0.21906(8) 0.0439(3) Uani 0.50 d P .
Cl2 Cl 0.3500(3) 0.0420(2) 0.07496(11) 0.0872(9) Uani 0.50 d P .
C39 C 0.3000(6) 0.0948(4) 0.1396(3) 0.0386(13) Uani 0.50 d P .
N N 0.4296(4) 0.0447(3) 0.0713(3) 0.0368(10) Uani 0.50 d P .
C40 C 0.3915(4) 0.0680(3) 0.1157(3) 0.0251(9) Uani 0.50 d P .
C41 C 0.3473(5) 0.0961(4) 0.1698(3) 0.0294(11) Uani 0.50 d P .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O5 Mo O2 111.90(7) . . ?
O5 Mo O3 109.33(8) . . ?
O2 Mo O3 138.77(7) . . ?
O5 Mo O4 109.48(7) . . ?
O2 Mo O4 86.58(6) . . ?
O3 Mo O4 79.44(6) . . ?
O5 Mo O1 109.34(7) . . ?
O2 Mo O1 79.10(6) . . ?
O3 Mo O1 87.95(6) . . ?
O4 Mo O1 141.18(6) . . ?
C34 Co C35 41.27(12) . . ?
C34 Co C38 40.60(12) . . ?
C35 Co C38 68.59(12) . . ?
C34 Co C32 175.81(12) . . ?
C35 Co C32 137.27(12) . . ?
C38 Co C32 143.52(12) . . ?
C34 Co C30 107.66(11) . . ?
C35 Co C30 112.48(12) . . ?
C38 Co C30 133.23(12) . . ?
C32 Co C30 68.82(11) . . ?
C34 Co C31 135.00(12) . . ?
C35 Co C31 110.35(12) . . ?
C38 Co C31 174.26(11) . . ?
C32 Co C31 40.83(11) . . ?
C30 Co C31 41.44(12) . . ?
C34 Co C36 69.39(12) . . ?
C35 Co C36 41.20(11) . . ?
C38 Co C36 68.64(12) . . ?
C32 Co C36 111.97(12) . . ?
C30 Co C36 144.07(12) . . ?
C31 Co C36 114.56(12) . . ?
C34 Co C33 140.55(13) . . ?
C35 Co C33 177.75(12) . . ?
C38 Co C33 112.05(12) . . ?
C32 Co C33 41.05(11) . . ?
C30 Co C33 68.78(12) . . ?
C31 Co C33 69.24(11) . . ?
C36 Co C33 136.76(11) . . ?
C34 Co C37 69.15(11) . . ?
C35 Co C37 69.16(11) . . ?
C38 Co C37 40.81(11) . . ?
C32 Co C37 114.59(11) . . ?
C30 Co C37 173.50(12) . . ?
C31 Co C37 144.64(12) . . ?
C36 Co C37 41.00(11) . . ?
C33 Co C37 109.81(11) . . ?
C34 Co C29 110.45(12) . . ?
C35 Co C29 141.68(12) . . ?
C38 Co C29 107.76(12) . . ?
C32 Co C29 68.58(12) . . ?
C30 Co C29 41.01(12) . . ?
C31 Co C29 69.35(12) . . ?
C36 Co C29 174.92(12) . . ?
C33 Co C29 40.45(12) . . ?
C37 Co C29 133.96(12) . . ?
C1 O1 Mo 115.83(13) . . ?
C2 O2 Mo 116.52(13) . . ?
C16 O4 Mo 115.68(13) . . ?
C15 O3 Mo 116.09(13) . . ?
C24 C21 C23 109.2(2) . . ?
C24 C21 C22 106.9(2) . . ?
C23 C21 C22 107.7(2) . . ?
C24 C21 C17 109.8(2) . . ?
C23 C21 C17 110.9(2) . . ?
C22 C21 C17 112.2(2) . . ?
C15 C20 C19 115.0(2) . . ?
C15 C20 C25 122.3(2) . . ?
C19 C20 C25 122.7(2) . . ?
C18 C17 C16 114.8(2) . . ?
C18 C17 C21 122.5(2) . . ?
C16 C17 C21 122.6(2) . . ?
C2 C3 C4 115.2(2) . . ?
C2 C3 C7 121.8(2) . . ?
C4 C3 C7 123.0(2) . . ?
C27 C25 C20 112.1(2) . . ?
C27 C25 C28 107.0(2) . . ?
C20 C25 C28 109.4(2) . . ?
C27 C25 C26 108.3(2) . . ?
C20 C25 C26 109.8(2) . . ?
C28 C25 C26 110.3(2) . . ?
C13 C11 C6 111.9(2) . . ?
C13 C11 C12 107.8(2) . . ?
C6 C11 C12 111.5(2) . . ?
C13 C11 C14 108.3(2) . . ?
C6 C11 C14 108.8(2) . . ?
C12 C11 C14 108.4(2) . . ?
O4 C16 C15 114.4(2) . . ?
O4 C16 C17 123.6(2) . . ?
C15 C16 C17 121.9(2) . . ?
O1 C1 C6 124.2(2) . . ?
O1 C1 C2 114.1(2) . . ?
C6 C1 C2 121.7(2) . . ?
C5 C4 C3 122.3(2) . . ?
C5 C6 C1 114.8(2) . . ?
C5 C6 C11 122.3(2) . . ?
C1 C6 C11 122.8(2) . . ?
C4 C5 C6 123.1(2) . . ?
C10 C7 C3 111.7(2) . . ?
C10 C7 C8 107.7(2) . . ?
C3 C7 C8 109.1(2) . . ?
C10 C7 C9 108.2(2) . . ?
C3 C7 C9 110.1(2) . . ?
C8 C7 C9 110.1(2) . . ?
C18 C19 C20 122.2(2) . . ?
O3 C15 C20 122.8(2) . . ?
O3 C15 C16 114.3(2) . . ?
C20 C15 C16 122.9(2) . . ?
O2 C2 C3 123.4(2) . . ?
O2 C2 C1 113.9(2) . . ?
C3 C2 C1 122.8(2) . . ?
C19 C18 C17 123.1(2) . . ?
C34 C35 C36 108.0(2) . . ?
C34 C35 Co 69.27(15) . . ?
C36 C35 Co 69.76(14) . . ?
C31 C32 C33 108.9(2) . . ?
C31 C32 Co 69.73(14) . . ?
C33 C32 Co 69.93(14) . . ?
C38 C37 C36 106.9(2) . . ?
C38 C37 Co 68.79(14) . . ?
C36 C37 Co 69.05(14) . . ?
C29 C33 C32 107.9(3) . . ?
C29 C33 Co 70.04(15) . . ?
C32 C33 Co 69.02(14) . . ?
C34 C38 C37 109.7(3) . . ?
C34 C38 Co 69.6(2) . . ?
C37 C38 Co 70.40(15) . . ?
C35 C36 C37 107.9(2) . . ?
C35 C36 Co 69.04(14) . . ?
C37 C36 Co 69.95(14) . . ?
C38 C34 C35 107.5(2) . . ?
C38 C34 Co 69.81(15) . . ?
C35 C34 Co 69.46(15) . . ?
C32 C31 C30 107.0(2) . . ?
C32 C31 Co 69.44(14) . . ?
C30 C31 Co 69.25(14) . . ?
C29 C30 C31 108.1(2) . . ?
C29 C30 Co 70.10(15) . . ?
C31 C30 Co 69.31(14) . . ?
C33 C29 C30 108.0(3) . . ?
C33 C29 Co 69.5(2) . . ?
C30 C29 Co 68.9(2) . . ?
C41 Cl1 C39 10.8(4) . . ?
C41 Cl1 C40 35.1(4) . . ?
C39 Cl1 C40 43.2(3) . . ?
C40 Cl2 N 72.7(5) . . ?
C40 Cl2 C39 54.3(4) . . ?
N Cl2 C39 126.1(5) . . ?
C40 Cl2 C41 35.3(4) . . ?
N Cl2 C41 108.0(4) . . ?
C39 Cl2 C41 20.2(3) . . ?
C41 C39 C40 73.0(8) . . ?
C41 C39 Cl1 14.6(6) . . ?
C40 C39 Cl1 84.4(4) . . ?
C41 C39 Cl2 102.9(8) . . ?
C40 C39 Cl2 31.4(2) . . ?
Cl1 C39 Cl2 112.3(4) . . ?
Cl2 N C40 48.8(3) . . ?
Cl2 C40 N 58.5(4) . . ?
Cl2 C40 C41 122.4(6) . . ?
N C40 C41 179.0(6) . . ?
Cl2 C40 C39 94.4(5) . . ?
N C40 C39 151.3(6) . . ?
C41 C40 C39 29.7(3) . . ?
Cl2 C40 Cl1 138.7(5) . . ?
N C40 Cl1 155.7(4) . . ?
C41 C40 Cl1 23.5(3) . . ?
C39 C40 Cl1 52.4(3) . . ?
C39 C41 Cl1 154.6(10) . . ?
C39 C41 C40 77.4(7) . . ?
Cl1 C41 C40 121.5(6) . . ?
C39 C41 Cl2 56.9(6) . . ?
Cl1 C41 Cl2 137.1(5) . . ?
C40 C41 Cl2 22.2(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo O5 1.690(2) . ?
Mo O2 1.967(2) . ?
Mo O3 1.969(2) . ?
Mo O4 1.986(2) . ?
Mo O1 1.9877(15) . ?
Co C34 2.018(3) . ?
Co C35 2.021(2) . ?
Co C38 2.021(3) . ?
Co C32 2.024(2) . ?
Co C30 2.027(2) . ?
Co C31 2.028(2) . ?
Co C36 2.030(2) . ?
Co C33 2.036(3) . ?
Co C37 2.042(2) . ?
Co C29 2.043(3) . ?
O1 C1 1.365(3) . ?
O2 C2 1.369(2) . ?
O4 C16 1.363(2) . ?
O3 C15 1.369(3) . ?
C21 C24 1.531(3) . ?
C21 C23 1.533(3) . ?
C21 C22 1.533(3) . ?
C21 C17 1.539(3) . ?
C20 C15 1.397(3) . ?
C20 C19 1.399(3) . ?
C20 C25 1.530(3) . ?
C17 C18 1.396(3) . ?
C17 C16 1.406(3) . ?
C3 C2 1.396(3) . ?
C3 C4 1.397(3) . ?
C3 C7 1.535(3) . ?
C25 C27 1.527(3) . ?
C25 C28 1.535(3) . ?
C25 C26 1.539(3) . ?
C11 C13 1.529(3) . ?
C11 C6 1.530(3) . ?
C11 C12 1.534(3) . ?
C11 C14 1.537(3) . ?
C16 C15 1.401(3) . ?
C1 C6 1.407(3) . ?
C1 C2 1.408(3) . ?
C4 C5 1.392(3) . ?
C6 C5 1.401(3) . ?
C7 C10 1.527(3) . ?
C7 C8 1.537(3) . ?
C7 C9 1.539(3) . ?
C19 C18 1.396(3) . ?
C35 C34 1.423(4) . ?
C35 C36 1.425(4) . ?
C32 C31 1.413(4) . ?
C32 C33 1.424(4) . ?
C37 C38 1.417(4) . ?
C37 C36 1.426(4) . ?
C33 C29 1.410(4) . ?
C38 C34 1.401(4) . ?
C31 C30 1.435(4) . ?
C30 C29 1.426(4) . ?
Cl1 C41 0.991(6) . ?
Cl1 C39 1.690(7) . ?
Cl1 C40 2.123(5) . ?
Cl2 C40 0.936(5) . ?
Cl2 N 1.061(5) . ?
Cl2 C39 1.793(6) . ?
Cl2 C41 2.087(6) . ?
C39 C41 0.740(7) . ?
C39 C40 1.460(8) . ?
N C40 1.187(7) . ?
C40 C41 1.430(7) . ?
