#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:48:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179207 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313912.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_4313912
loop_
_publ_author_name
'F. Albert Cotton'
'Chun Y. Liu'
'Carlos A. Murillo'
'Xiaoping Wang'
_publ_contact_author_address
;  Laboratory for Molecular Structure and Bonding
   Dept. of Chemistry
   Texas A&M University, P.O. Box  30012
   College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'F. A. Cotton'
_publ_contact_author_phone       '(979) 845 4432'
_publ_section_title
;
 Trapping Tetramethoxyzincate and -cobaltate(II) between Mo₂⁴⁺ Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4619
_journal_page_last               4623
_journal_paper_doi               10.1021/ic034167f
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2Co(OCH3)4,3.76(CH2Cl2)'
_chemical_formula_sum            'C97.76 H109.52 Cl7.52 Co Mo4 N12 O16'
_chemical_formula_weight         2417.89
_chemical_name_common            '[Mo2(DAniF)3]2Co(OCH3)4,3.76(CH2Cl2)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.7110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.9288(13)
_cell_length_b                   18.1747(9)
_cell_length_c                   26.3668(14)
_cell_measurement_reflns_used    30802
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.934
_cell_measurement_theta_min      2.419
_cell_volume                     10725.9(10)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44626
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.8463
_exptl_absorpt_correction_T_min  0.6781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4924
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1394
_refine_ls_number_reflns         14030
_refine_ls_number_restraints     275
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0599P)²+27.9781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                10215
_reflns_number_total             14030
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic034167fsi20030214_020632_3.cif
_cod_data_source_block           cmpd2
_cod_original_cell_volume        10725.8(10)
_cod_database_code               4313912
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.43709(4) 0.77429(5) 1.21206(3) 0.0456(2) Uani 1 1 d . E .
Mo1 Mo 0.32718(2) 0.71620(3) 1.25944(2) 0.03687(15) Uani 1 1 d . . .
Mo2 Mo 0.40638(2) 0.73151(3) 1.32741(2) 0.03750(16) Uani 1 1 d . . .
Mo4 Mo 0.51762(3) 0.78035(3) 1.12579(2) 0.04823(18) Uani 1 1 d . E .
Mo3 Mo 0.50448(3) 0.88891(3) 1.14814(2) 0.05267(19) Uani 1 1 d . E .
N1 N 0.2997(2) 0.8289(3) 1.26059(19) 0.0409(12) Uani 1 1 d . . .
N2 N 0.3884(2) 0.8468(3) 1.33234(19) 0.0394(12) Uani 1 1 d . . .
N3 N 0.2794(2) 0.6819(3) 1.30932(19) 0.0398(12) Uani 1 1 d . A .
N4 N 0.3635(2) 0.7033(3) 1.38286(19) 0.0398(12) Uani 1 1 d . A .
N5 N 0.3520(2) 0.6045(3) 1.24831(19) 0.0384(12) Uani 1 1 d . . .
N6 N 0.4352(2) 0.6205(3) 1.3248(2) 0.0410(12) Uani 1 1 d . . .
N11 N 0.4200(2) 0.8963(3) 1.0814(2) 0.0458(13) Uani 1 1 d . . .
N12 N 0.4373(2) 0.7802(3) 1.0554(2) 0.0446(13) Uani 1 1 d . . .
N9 N 0.5512(3) 0.9358(4) 1.1022(3) 0.0707(19) Uani 1 1 d . . .
N10 N 0.5693(3) 0.8189(4) 1.0796(2) 0.0635(17) Uani 1 1 d . . .
N7 N 0.5859(2) 0.8871(3) 1.2197(2) 0.0550(15) Uani 1 1 d . . .
N8 N 0.5967(2) 0.7667(3) 1.1965(2) 0.0542(15) Uani 1 1 d . . .
O5 O 0.1101(3) 0.9671(3) 1.0974(2) 0.0858(18) Uani 1 1 d . . .
O6 O 0.5370(2) 1.0632(3) 1.4620(2) 0.0701(15) Uani 1 1 d . . .
O7 O 0.0325(2) 0.6365(4) 1.2257(2) 0.096(2) Uani 1 1 d . . .
O9 O 0.2232(2) 0.4236(2) 1.07436(18) 0.0596(13) Uani 1 1 d . . .
O10 O 0.6637(3) 0.5265(4) 1.4559(3) 0.120(3) Uani 1 1 d . . .
O11 O 0.2734(2) 1.1448(3) 1.0456(2) 0.0740(15) Uani 1 1 d . . .
O2 O 0.46962(17) 0.7599(2) 1.29062(16) 0.0454(10) Uani 1 1 d . . .
O1 O 0.35351(18) 0.7476(2) 1.19296(15) 0.0455(11) Uani 1 1 d . . .
O4 O 0.47025(19) 0.7184(2) 1.16659(17) 0.0488(11) Uani 1 1 d . . .
O3 O 0.4546(2) 0.8759(2) 1.19946(16) 0.0505(11) Uani 1 1 d . . .
C5 C 0.0528(4) 0.9388(5) 1.0799(3) 0.086(3) Uani 1 1 d . . .
H5A H 0.0269 0.9698 1.0519 0.129 Uiso 1 1 calc R . .
H5B H 0.0388 0.9367 1.1097 0.129 Uiso 1 1 calc R . .
H5C H 0.0530 0.8901 1.0657 0.129 Uiso 1 1 calc R . .
C6 C 0.1543(3) 0.9296(4) 1.1376(3) 0.059(2) Uani 1 1 d . . .
C7 C 0.1470(3) 0.8633(4) 1.1598(3) 0.0553(18) Uani 1 1 d . . .
H7A H 0.1099 0.8403 1.1477 0.066 Uiso 1 1 calc R . .
C8 C 0.1948(3) 0.8309(4) 1.2001(2) 0.0476(17) Uani 1 1 d . . .
H8A H 0.1893 0.7860 1.2147 0.057 Uiso 1 1 calc R . .
C9 C 0.2503(3) 0.8638(3) 1.2189(2) 0.0420(15) Uani 1 1 d . . .
C10 C 0.2573(3) 0.9306(4) 1.1953(3) 0.0522(18) Uani 1 1 d . . .
H10A H 0.2946 0.9531 1.2066 0.063 Uiso 1 1 calc R . .
C11 C 0.2100(3) 0.9635(4) 1.1559(3) 0.061(2) Uani 1 1 d . . .
H11A H 0.2152 1.0086 1.1415 0.073 Uiso 1 1 calc R . .
C12 C 0.3378(3) 0.8732(3) 1.2956(2) 0.0428(16) Uani 1 1 d . . .
H12A H 0.3295 0.9233 1.2950 0.051 Uiso 1 1 calc R . .
C13 C 0.4259(3) 0.9006(3) 1.3679(2) 0.0423(16) Uani 1 1 d . . .
C14 C 0.4871(3) 0.8938(3) 1.3816(3) 0.0488(17) Uani 1 1 d . . .
H14A H 0.5025 0.8535 1.3693 0.059 Uiso 1 1 calc R . .
C15 C 0.5260(3) 0.9467(4) 1.4139(3) 0.0560(19) Uani 1 1 d . . .
H15A H 0.5671 0.9417 1.4227 0.067 Uiso 1 1 calc R . .
C16 C 0.5031(3) 1.0064(4) 1.4326(3) 0.0525(18) Uani 1 1 d . . .
C17 C 0.4422(3) 1.0116(4) 1.4207(3) 0.0549(18) Uani 1 1 d . . .
H17A H 0.4268 1.0511 1.4339 0.066 Uiso 1 1 calc R . .
C18 C 0.4043(3) 0.9593(3) 1.3895(3) 0.0500(17) Uani 1 1 d . . .
H18A H 0.3636 0.9630 1.3827 0.060 Uiso 1 1 calc R . .
C19 C 0.5996(3) 1.0609(5) 1.4721(4) 0.084(3) Uani 1 1 d . . .
H19A H 0.6184 1.1032 1.4930 0.127 Uiso 1 1 calc R . .
H19B H 0.6062 1.0609 1.4383 0.127 Uiso 1 1 calc R . .
H19C H 0.6163 1.0169 1.4919 0.127 Uiso 1 1 calc R . .
C20A C 0.0038(8) 0.6148(11) 1.1706(7) 0.077(5) Uiso 0.50 1 d P A 1
H20A H -0.0084 0.6577 1.1482 0.115 Uiso 0.50 1 calc PR A 1
H20B H -0.0306 0.5854 1.1674 0.115 Uiso 0.50 1 calc PR A 1
H20C H 0.0311 0.5865 1.1591 0.115 Uiso 0.50 1 calc PR A 1
C20B C 0.0101(7) 0.5768(10) 1.1822(7) 0.068(5) Uiso 0.50 1 d P A 2
H20D H 0.0195 0.5292 1.1988 0.102 Uiso 0.50 1 calc PR A 2
H20E H 0.0293 0.5825 1.1560 0.102 Uiso 0.50 1 calc PR A 2
H20F H -0.0323 0.5813 1.1645 0.102 Uiso 0.50 1 calc PR A 2
C21 C 0.0936(3) 0.6446(4) 1.2441(3) 0.0603(19) Uani 1 1 d . A .
C22 C 0.1307(3) 0.6121(4) 1.2221(3) 0.064(2) Uani 1 1 d . . .
H22A H 0.1148 0.5820 1.1919 0.076 Uiso 1 1 calc R A .
C23 C 0.1920(3) 0.6231(4) 1.2441(3) 0.0510(17) Uani 1 1 d . A .
H23A H 0.2168 0.5998 1.2288 0.061 Uiso 1 1 calc R . .
C24 C 0.2166(3) 0.6683(3) 1.2887(2) 0.0397(15) Uani 1 1 d . . .
C25 C 0.1778(3) 0.7035(4) 1.3098(3) 0.0482(17) Uani 1 1 d . A .
H25A H 0.1933 0.7356 1.3389 0.058 Uiso 1 1 calc R . .
C26 C 0.1172(3) 0.6918(4) 1.2883(3) 0.0575(19) Uani 1 1 d . . .
H26A H 0.0920 0.7152 1.3032 0.069 Uiso 1 1 calc R A .
C27 C 0.3068(3) 0.6824(3) 1.3632(2) 0.0401(15) Uani 1 1 d . . .
H27A H 0.2867 0.6686 1.3862 0.048 Uiso 1 1 calc R A .
C28 C 0.3926(3) 0.7007(3) 1.4402(2) 0.0439(16) Uani 1 1 d . . .
C29 C 0.4295(4) 0.7568(4) 1.4667(3) 0.071(2) Uani 1 1 d . A .
H29A H 0.4361 0.7959 1.4468 0.086 Uiso 1 1 calc R . .
C30 C 0.4573(4) 0.7564(5) 1.5223(3) 0.094(3) Uani 1 1 d . . .
H30A H 0.4815 0.7959 1.5392 0.113 Uiso 1 1 calc R A .
C31 C 0.4502(5) 0.7003(6) 1.5528(3) 0.091(3) Uani 1 1 d . A .
C32 C 0.4141(4) 0.6418(6) 1.5271(3) 0.094(3) Uani 1 1 d . . .
H32A H 0.4087 0.6026 1.5475 0.113 Uiso 1 1 calc R A .
C33 C 0.3859(3) 0.6412(4) 1.4708(3) 0.071(2) Uani 1 1 d . A .
H33A H 0.3627 0.6011 1.4538 0.085 Uiso 1 1 calc R . .
O8A O 0.463(3) 0.6824(14) 1.6084(11) 0.111(10) Uani 0.46(4) 1 d P A 1
C34A C 0.4720(16) 0.680(4) 1.6449(15) 0.20(3) Uani 0.46(4) 1 d P A 1
H34A H 0.4963 0.6371 1.6587 0.307 Uiso 0.46(4) 1 calc PR A 1
H34B H 0.4359 0.6761 1.6528 0.307 Uiso 0.46(4) 1 calc PR A 1
H34C H 0.4935 0.7231 1.6616 0.307 Uiso 0.46(4) 1 calc PR A 1
O8B O 0.4887(13) 0.712(3) 1.6065(9) 0.093(8) Uani 0.54(4) 1 d P A 2
C34B C 0.4927(14) 0.7473(19) 1.6351(13) 0.110(12) Uani 0.54(4) 1 d P A 2
H34D H 0.5279 0.7363 1.6657 0.165 Uiso 0.54(4) 1 calc PR A 2
H34E H 0.4583 0.7449 1.6456 0.165 Uiso 0.54(4) 1 calc PR A 2
H34F H 0.4961 0.7959 1.6222 0.165 Uiso 0.54(4) 1 calc PR A 2
C35 C 0.2238(4) 0.3458(4) 1.0807(3) 0.072(2) Uani 1 1 d . . .
H35A H 0.2001 0.3235 1.0469 0.108 Uiso 1 1 calc R . .
H35B H 0.2076 0.3332 1.1080 0.108 Uiso 1 1 calc R . .
H35C H 0.2641 0.3281 1.0913 0.108 Uiso 1 1 calc R . .
C36 C 0.2556(3) 0.4641(3) 1.1196(3) 0.0481(17) Uani 1 1 d . . .
C37 C 0.2848(3) 0.4349(4) 1.1703(3) 0.0517(18) Uani 1 1 d . . .
H37A H 0.2837 0.3845 1.1760 0.062 Uiso 1 1 calc R . .
C38 C 0.3161(3) 0.4812(3) 1.2133(3) 0.0489(17) Uani 1 1 d . . .
H38A H 0.3353 0.4610 1.2475 0.059 Uiso 1 1 calc R . .
C39 C 0.3193(3) 0.5557(3) 1.2063(2) 0.0388(15) Uani 1 1 d . . .
C40 C 0.2882(3) 0.5843(4) 1.1547(3) 0.0497(17) Uani 1 1 d . . .
H40A H 0.2889 0.6347 1.1489 0.060 Uiso 1 1 calc R . .
C41 C 0.2565(3) 0.5387(4) 1.1121(3) 0.0541(18) Uani 1 1 d . . .
H41A H 0.2357 0.5588 1.0782 0.065 Uiso 1 1 calc R . .
C42 C 0.4031(3) 0.5791(3) 1.2841(2) 0.0446(16) Uani 1 1 d . . .
H42A H 0.4160 0.5319 1.2802 0.054 Uiso 1 1 calc R . .
C43 C 0.4927(3) 0.5937(3) 1.3586(3) 0.0485(17) Uani 1 1 d . . .
C44 C 0.5151(3) 0.6129(4) 1.4129(3) 0.0543(18) Uiso 1 1 d . . .
H44A H 0.4914 0.6402 1.4273 0.065 Uiso 1 1 calc R . .
C45 C 0.5726(3) 0.5924(4) 1.4468(3) 0.064(2) Uani 1 1 d . . .
H45A H 0.5873 0.6074 1.4829 0.077 Uiso 1 1 calc R . .
C46 C 0.6066(4) 0.5503(5) 1.4264(4) 0.081(3) Uani 1 1 d . . .
C47 C 0.5853(4) 0.5309(5) 1.3723(4) 0.094(3) Uani 1 1 d . . .
H47A H 0.6091 0.5030 1.3584 0.113 Uiso 1 1 calc R . .
C48 C 0.5288(3) 0.5527(5) 1.3385(3) 0.074(2) Uani 1 1 d . . .
H48A H 0.5152 0.5395 1.3021 0.088 Uiso 1 1 calc R . .
C49 C 0.6914(4) 0.5561(6) 1.5090(4) 0.117(4) Uani 1 1 d . . .
H49A H 0.7306 0.5354 1.5253 0.175 Uiso 1 1 calc R . .
H49B H 0.6678 0.5441 1.5307 0.175 Uiso 1 1 calc R . .
H49C H 0.6944 0.6086 1.5068 0.175 Uiso 1 1 calc R . .
C50A C 0.368(6) 0.519(5) 0.891(3) 0.45(11) Uani 0.37(4) 1 d P B 1
H50A H 0.3478 0.4792 0.8671 0.673 Uiso 0.37(4) 1 calc PR B 1
H50B H 0.4068 0.5031 0.9136 0.673 Uiso 0.37(4) 1 calc PR B 1
H50C H 0.3705 0.5605 0.8700 0.673 Uiso 0.37(4) 1 calc PR B 1
O12A O 0.3353(13) 0.5371(9) 0.9229(7) 0.071(7) Uiso 0.37(4) 1 d P B 1
C50B C 0.3924(13) 0.4974(12) 0.9002(11) 0.124(10) Uani 0.63(4) 1 d P B 2
H50D H 0.3690 0.4582 0.8784 0.186 Uiso 0.63(4) 1 calc PR B 2
H50E H 0.4270 0.4773 0.9277 0.186 Uiso 0.63(4) 1 calc PR B 2
H50F H 0.4046 0.5304 0.8776 0.186 Uiso 0.63(4) 1 calc PR B 2
O12B O 0.3612(10) 0.5323(7) 0.9224(5) 0.090(5) Uiso 0.63(4) 1 d P B 2
C51 C 0.3752(5) 0.5957(5) 0.9555(3) 0.089(3) Uani 1 1 d . . .
C52 C 0.3363(4) 0.6343(5) 0.9730(4) 0.086(3) Uani 1 1 d . B .
H52A H 0.2966 0.6196 0.9628 0.104 Uiso 1 1 calc R . .
C53 C 0.3560(4) 0.6951(4) 1.0059(3) 0.074(2) Uani 1 1 d . . .
H53A H 0.3296 0.7203 1.0184 0.089 Uiso 1 1 calc R B .
C54 C 0.4147(3) 0.7190(4) 1.0204(3) 0.0507(17) Uani 1 1 d . B .
C55 C 0.4518(4) 0.6791(4) 1.0016(3) 0.078(2) Uani 1 1 d . . .
H55A H 0.4912 0.6942 1.0105 0.094 Uiso 1 1 calc R B .
C56 C 0.4327(5) 0.6174(5) 0.9700(4) 0.092(3) Uani 1 1 d . B .
H56A H 0.4593 0.5907 0.9587 0.110 Uiso 1 1 calc R . .
C57 C 0.4031(3) 0.8398(4) 1.0475(3) 0.0515(18) Uani 1 1 d . . .
H57A H 0.3673 0.8419 1.0182 0.062 Uiso 1 1 calc R . .
C58 C 0.3825(3) 0.9594(4) 1.0699(3) 0.0513(17) Uani 1 1 d . . .
C59 C 0.3678(4) 0.9925(4) 1.1113(3) 0.066(2) Uani 1 1 d . . .
H59A H 0.3828 0.9726 1.1460 0.079 Uiso 1 1 calc R . .
C60 C 0.3317(4) 1.0539(4) 1.1023(3) 0.069(2) Uani 1 1 d . . .
H60A H 0.3225 1.0748 1.1305 0.083 Uiso 1 1 calc R . .
C61 C 0.3092(3) 1.0842(4) 1.0506(3) 0.0550(18) Uani 1 1 d . . .
C62 C 0.3221(3) 1.0522(4) 1.0090(3) 0.0572(19) Uani 1 1 d . . .
H62A H 0.3063 1.0718 0.9743 0.069 Uiso 1 1 calc R . .
C63 C 0.3588(3) 0.9904(4) 1.0186(3) 0.0565(19) Uani 1 1 d . . .
H63A H 0.3676 0.9695 0.9901 0.068 Uiso 1 1 calc R . .
C64 C 0.2447(4) 1.1731(5) 0.9929(3) 0.083(3) Uani 1 1 d . . .
H64A H 0.2211 1.2151 0.9946 0.125 Uiso 1 1 calc R . .
H64B H 0.2193 1.1360 0.9704 0.125 Uiso 1 1 calc R . .
H64C H 0.2742 1.1876 0.9779 0.125 Uiso 1 1 calc R . .
O14A O 0.661(3) 0.6365(12) 0.9644(19) 0.102(13) Uani 0.42(5) 1 d P C 1
C65A C 0.687(3) 0.569(2) 0.986(2) 0.13(2) Uani 0.42(5) 1 d P C 1
H65A H 0.7035 0.5460 0.9624 0.191 Uiso 0.42(5) 1 calc PR C 1
H65B H 0.6566 0.5373 0.9910 0.191 Uiso 0.42(5) 1 calc PR C 1
H65C H 0.7175 0.5772 1.0210 0.191 Uiso 0.42(5) 1 calc PR C 1
O14B O 0.6313(13) 0.6244(19) 0.9366(14) 0.122(8) Uani 0.58(5) 1 d P C 2
C65B C 0.642(2) 0.549(2) 0.9524(17) 0.128(12) Uani 0.58(5) 1 d P C 2
H65D H 0.6431 0.5207 0.9222 0.192 Uiso 0.58(5) 1 calc PR C 2
H65E H 0.6110 0.5317 0.9642 0.192 Uiso 0.58(5) 1 calc PR C 2
H65F H 0.6800 0.5454 0.9816 0.192 Uiso 0.58(5) 1 calc PR C 2
C66 C 0.6277(6) 0.6754(7) 0.9827(6) 0.125(4) Uani 1 1 d . . .
C67 C 0.6051(5) 0.7420(6) 0.9642(4) 0.103(3) Uani 1 1 d . C .
H67A H 0.6020 0.7557 0.9293 0.124 Uiso 1 1 calc R . .
C68 C 0.5866(4) 0.7906(5) 0.9947(4) 0.086(3) Uani 1 1 d . . .
H68A H 0.5705 0.8357 0.9800 0.103 Uiso 1 1 calc R C .
C69 C 0.5914(3) 0.7735(5) 1.0472(3) 0.070(2) Uani 1 1 d . C .
C70 C 0.6151(4) 0.7064(6) 1.0671(4) 0.098(3) Uani 1 1 d . . .
H70A H 0.6191 0.6936 1.1024 0.118 Uiso 1 1 calc R C .
C71 C 0.6335(5) 0.6566(7) 1.0355(6) 0.131(5) Uani 1 1 d . C .
H71A H 0.6494 0.6112 1.0498 0.157 Uiso 1 1 calc R . .
C72 C 0.5772(3) 0.8925(5) 1.0771(3) 0.071(2) Uani 1 1 d . E .
H72A H 0.5499 0.9008 1.0398 0.086 Uiso 1 1 calc R D 2
C73A C 0.5597(3) 1.0172(3) 1.1065(3) 0.055(3) Uani 0.708(6) 1 d PG E 1
C74A C 0.5148(3) 1.0646(4) 1.1082(3) 0.077(3) Uani 0.708(6) 1 d PG E 1
H74A H 0.4765 1.0466 1.1018 0.092 Uiso 0.708(6) 1 calc PR E 1
C75A C 0.5270(4) 1.1389(4) 1.1192(3) 0.097(4) Uani 0.708(6) 1 d PG E 1
H75A H 0.4970 1.1706 1.1203 0.116 Uiso 0.708(6) 1 calc PR E 1
C76A C 0.5842(4) 1.1658(3) 1.1287(3) 0.085(4) Uani 0.708(6) 1 d PG E 1
C77A C 0.6292(3) 1.1184(5) 1.1271(3) 0.091(4) Uani 0.708(6) 1 d PG E 1
H77A H 0.6674 1.1364 1.1334 0.109 Uiso 0.708(6) 1 calc PR E 1
C78A C 0.6169(3) 1.0441(4) 1.1160(3) 0.073(4) Uani 0.708(6) 1 d PG E 1
H78A H 0.6470 1.0124 1.1149 0.087 Uiso 0.708(6) 1 calc PR E 1
O13A O 0.5935(6) 1.2410(5) 1.1407(4) 0.127(4) Uani 0.708(6) 1 d PD E 1
C79A C 0.561(4) 1.297(4) 1.157(4) 0.77(8) Uiso 0.708(6) 1 d PD E 1
H79A H 0.5822 1.3430 1.1607 1.150 Uiso 0.708(6) 1 calc PR E 1
H79B H 0.5575 1.2839 1.1906 1.150 Uiso 0.708(6) 1 calc PR E 1
H79C H 0.5221 1.3022 1.1296 1.150 Uiso 0.708(6) 1 calc PR E 1
C73B C 0.5874(8) 0.9947(7) 1.1016(9) 0.055(3) Uani 0.292(6) 1 d PG E 2
C74B C 0.5498(7) 1.0544(10) 1.0813(9) 0.077(3) Uani 0.292(6) 1 d PG E 2
H74B H 0.5087 1.0474 1.0664 0.092 Uiso 0.292(6) 1 calc PR E 2
C75B C 0.5736(9) 1.1245(8) 1.0831(9) 0.097(4) Uani 0.292(6) 1 d PG E 2
H75B H 0.5484 1.1644 1.0695 0.116 Uiso 0.292(6) 1 calc PR E 2
C76B C 0.6351(10) 1.1350(8) 1.1054(9) 0.085(4) Uani 0.292(6) 1 d PG E 2
C77B C 0.6727(7) 1.0753(10) 1.1257(8) 0.091(4) Uani 0.292(6) 1 d PG E 2
H77B H 0.7138 1.0823 1.1406 0.109 Uiso 0.292(6) 1 calc PR E 2
C78B C 0.6489(7) 1.0052(9) 1.1238(8) 0.073(4) Uani 0.292(6) 1 d PG E 2
H78B H 0.6740 0.9653 1.1374 0.087 Uiso 0.292(6) 1 calc PR E 2
O13B O 0.6561(18) 1.2160(18) 1.1116(14) 0.181(14) Uiso 0.292(6) 1 d PD E 2
C79B C 0.6491(11) 1.2690(13) 1.1490(9) 0.052(6) Uiso 0.292(6) 1 d PD E 2
H79D H 0.6669 1.3148 1.1446 0.078 Uiso 0.292(6) 1 calc PR E 2
H79E H 0.6683 1.2514 1.1854 0.078 Uiso 0.292(6) 1 calc PR E 2
H79F H 0.6073 1.2764 1.1422 0.078 Uiso 0.292(6) 1 calc PR E 2
O16A O 0.729(3) 0.503(4) 1.261(2) 0.25(4) Uani 0.37(4) 1 d P B 1
C80A C 0.7687(15) 0.485(3) 1.2505(15) 0.080(11) Uani 0.37(4) 1 d P B 1
H80A H 0.7865 0.4420 1.2712 0.120 Uiso 0.37(4) 1 calc PR B 1
H80B H 0.7975 0.5240 1.2586 0.120 Uiso 0.37(4) 1 calc PR B 1
H80C H 0.7557 0.4735 1.2125 0.120 Uiso 0.37(4) 1 calc PR B 1
O16B O 0.7032(8) 0.4906(11) 1.2487(7) 0.089(6) Uani 0.63(4) 1 d P B 2
C80B C 0.744(2) 0.464(2) 1.2377(16) 0.19(2) Uiso 0.63(4) 1 d P B 2
H80D H 0.7484 0.4133 1.2482 0.291 Uiso 0.63(4) 1 calc PR B 2
H80E H 0.7801 0.4901 1.2567 0.291 Uiso 0.63(4) 1 calc PR B 2
H80F H 0.7352 0.4679 1.1993 0.291 Uiso 0.63(4) 1 calc PR B 2
C81 C 0.6851(5) 0.5631(6) 1.2389(3) 0.084(3) Uani 1 1 d . . .
C82 C 0.6266(4) 0.5701(5) 1.2324(3) 0.082(3) Uani 1 1 d . B .
H82A H 0.6054 0.5294 1.2372 0.099 Uiso 1 1 calc R . .
C83 C 0.5984(4) 0.6367(4) 1.2189(3) 0.072(2) Uani 1 1 d . . .
H83A H 0.5581 0.6404 1.2144 0.086 Uiso 1 1 calc R B .
C84 C 0.6285(3) 0.6986(5) 1.2118(3) 0.060(2) Uani 1 1 d . B .
C85 C 0.6880(4) 0.6915(6) 1.2193(4) 0.089(3) Uani 1 1 d . . .
H85A H 0.7097 0.7325 1.2158 0.106 Uiso 1 1 calc R B .
C86 C 0.7164(4) 0.6222(7) 1.2322(4) 0.096(3) Uani 1 1 d . B .
H86A H 0.7564 0.6172 1.2360 0.116 Uiso 1 1 calc R . .
C87 C 0.6155(3) 0.8236(5) 1.2297(3) 0.064(2) Uani 1 1 d . E .
H87A H 0.6499 0.8191 1.2603 0.077 Uiso 1 1 calc R . .
C88 C 0.6074(3) 0.9421(4) 1.2611(3) 0.066(2) Uani 1 1 d . E .
C89 C 0.5999(4) 1.0155(5) 1.2462(3) 0.080(3) Uani 1 1 d . . .
H89A H 0.5790 1.0276 1.2102 0.096 Uiso 1 1 calc R E .
C90 C 0.6227(4) 1.0714(5) 1.2837(4) 0.093(3) Uani 1 1 d . E .
H90A H 0.6180 1.1204 1.2728 0.112 Uiso 1 1 calc R . .
C91 C 0.6525(4) 1.0533(6) 1.3376(4) 0.087(3) Uani 1 1 d . . .
C92 C 0.6588(4) 0.9815(6) 1.3533(4) 0.090(3) Uani 1 1 d . E .
H92A H 0.6788 0.9693 1.3895 0.108 Uiso 1 1 calc R . .
C93 C 0.6353(4) 0.9271(5) 1.3156(3) 0.080(3) Uani 1 1 d . . .
H93A H 0.6384 0.8784 1.3271 0.096 Uiso 1 1 calc R E .
C94A C 0.6822(14) 1.171(2) 1.3682(11) 0.137(11) Uani 0.60(4) 1 d P E 1
H94A H 0.6981 1.1914 1.4042 0.206 Uiso 0.60(4) 1 calc PR E 1
H94B H 0.6450 1.1953 1.3485 0.206 Uiso 0.60(4) 1 calc PR E 1
H94C H 0.7100 1.1796 1.3500 0.206 Uiso 0.60(4) 1 calc PR E 1
O15A O 0.674(3) 1.110(4) 1.371(3) 0.15(2) Uani 0.60(4) 1 d P E 1
C94B C 0.7196(17) 1.110(2) 1.4142(18) 0.132(17) Uani 0.40(4) 1 d P E 2
H94D H 0.7157 1.1475 1.4387 0.198 Uiso 0.40(4) 1 calc PR E 2
H94E H 0.7481 1.1263 1.3985 0.198 Uiso 0.40(4) 1 calc PR E 2
H94F H 0.7329 1.0653 1.4336 0.198 Uiso 0.40(4) 1 calc PR E 2
O15B O 0.678(4) 1.102(3) 1.383(3) 0.10(2) Uani 0.40(4) 1 d P E 2
C3 C 0.4601(4) 0.9282(4) 1.2411(3) 0.073(2) Uani 1 1 d . E .
H3A H 0.4346 0.9141 1.2606 0.110 Uiso 1 1 calc R . .
H3B H 0.4485 0.9759 1.2253 0.110 Uiso 1 1 calc R . .
H3C H 0.5008 0.9297 1.2657 0.110 Uiso 1 1 calc R . .
C4 C 0.4427(4) 0.6500(4) 1.1466(3) 0.073(2) Uani 1 1 d . E .
H4A H 0.4239 0.6310 1.1705 0.109 Uiso 1 1 calc R . .
H4B H 0.4724 0.6157 1.1445 0.109 Uiso 1 1 calc R . .
H4C H 0.4132 0.6569 1.1111 0.109 Uiso 1 1 calc R . .
C2 C 0.5310(3) 0.7459(5) 1.3121(3) 0.071(2) Uani 1 1 d . . .
H2A H 0.5495 0.7642 1.2878 0.107 Uiso 1 1 calc R . .
H2B H 0.5376 0.6938 1.3168 0.107 Uiso 1 1 calc R . .
H2C H 0.5480 0.7700 1.3466 0.107 Uiso 1 1 calc R . .
C1 C 0.3146(3) 0.7790(4) 1.1435(3) 0.065(2) Uani 1 1 d . . .
H1A H 0.3365 0.7884 1.1199 0.098 Uiso 1 1 calc R . .
H1B H 0.2985 0.8243 1.1511 0.098 Uiso 1 1 calc R . .
H1C H 0.2826 0.7453 1.1262 0.098 Uiso 1 1 calc R . .
Cl1A Cl 0.8384(13) 1.3110(18) 1.0430(12) 0.141(11) Uiso 0.20(2) 1 d PD F 1
C95A C 0.8836(17) 1.286(3) 1.0081(10) 0.063(15) Uiso 0.20(2) 1 d PD F 1
Cl2A Cl 0.8489(15) 1.294(2) 0.9410(9) 0.158(13) Uiso 0.20(2) 1 d PD F 1
Cl1B Cl 0.8664(7) 1.2615(8) 0.9418(4) 0.094(6) Uiso 0.285(19) 1 d PD G 2
C95B C 0.8874(9) 1.311(3) 1.0005(14) 0.110(18) Uiso 0.285(19) 1 d PD G 2
Cl2B Cl 0.8301(7) 1.3401(12) 1.0178(9) 0.145(8) Uiso 0.285(19) 1 d PD G 2
Cl1C Cl 0.893(3) 1.272(3) 0.9401(14) 0.36(3) Uiso 0.26(2) 1 d PD H 3
C95C C 0.9150(16) 1.296(2) 1.0068(13) 0.098(14) Uiso 0.26(2) 1 d PD H 3
Cl2C Cl 0.8582(11) 1.2931(13) 1.0298(9) 0.144(9) Uiso 0.26(2) 1 d PD H 3
Cl1D Cl 0.814(2) 1.287(2) 0.9964(17) 0.27(2) Uiso 0.191(11) 1 d PD I 4
C95D C 0.8468(17) 1.2459(13) 0.9556(13) 0.053(12) Uiso 0.191(11) 1 d PD I 4
Cl2D Cl 0.8658(7) 1.3082(9) 0.9179(6) 0.095(7) Uiso 0.191(11) 1 d PD I 4
Cl5A Cl 0.6400(5) 1.3561(10) 1.2940(7) 0.233(9) Uiso 0.381(13) 1 d PD J 1
C97A C 0.7012(6) 1.3969(8) 1.3421(7) 0.148(7) Uiso 0.381(13) 1 d PD J 1
Cl6A Cl 0.7563(4) 1.3355(6) 1.3605(3) 0.104(4) Uiso 0.381(13) 1 d PD J 1
Cl5B Cl 0.6438(5) 1.3507(8) 1.3517(7) 0.182(8) Uiso 0.316(11) 1 d PD K 3
C97B C 0.7012(6) 1.3969(8) 1.3421(7) 0.148(7) Uiso 0.316(11) 1 d PD K 3
Cl6B Cl 0.7712(3) 1.3629(6) 1.3611(3) 0.078(3) Uiso 0.316(11) 1 d PD K 3
Cl6C Cl 0.6950(15) 1.298(2) 1.3345(11) 0.55(3) Uiso 0.410(15) 1 d PD L 4
C97C C 0.6369(9) 1.2947(13) 1.2741(10) 0.084(8) Uiso 0.410(15) 1 d PD L 4
Cl5C Cl 0.6577(18) 1.294(2) 1.2201(12) 0.59(3) Uiso 0.410(15) 1 d PD L 4
Cl3A Cl 0.7679(5) 1.0761(8) 1.1176(6) 0.095(5) Uiso 0.256(13) 1 d PD M 1
C96A C 0.8140(18) 1.1491(16) 1.1443(15) 0.12(2) Uiso 0.256(13) 1 d PD M 1
Cl4A Cl 0.7935(15) 1.2236(15) 1.1047(15) 0.254(15) Uiso 0.256(13) 1 d PD M 1
Cl4B Cl 0.7800(8) 1.2503(7) 1.1269(6) 0.109(6) Uiso 0.252(13) 1 d PD N 2
C96B C 0.8103(9) 1.1642(11) 1.1315(14) 0.053(9) Uiso 0.252(13) 1 d PD N 2
Cl3B Cl 0.7577(6) 1.1058(9) 1.0940(8) 0.118(6) Uiso 0.252(13) 1 d PD N 2
Cl3C Cl 0.734(2) 1.216(3) 1.122(2) 0.42(4) Uiso 0.222(16) 1 d PD O 3
C96C C 0.7971(18) 1.255(2) 1.1170(18) 0.058(12) Uiso 0.222(16) 1 d PD O 3
Cl4C Cl 0.853(3) 1.195(4) 1.130(5) 0.84(10) Uiso 0.222(16) 1 d PD O 3
Cl7A Cl 0.4564(15) 1.4658(15) 1.1078(11) 0.249(15) Uiso 0.263(16) 1 d PD P 1
C98A C 0.4267(11) 1.438(2) 1.1549(12) 0.107(15) Uiso 0.263(16) 1 d PD P 1
Cl8A Cl 0.4794(14) 1.418(2) 1.2150(10) 0.260(15) Uiso 0.263(16) 1 d PD P 1
Cl7C Cl 0.4893(16) 1.3613(16) 1.1678(16) 0.29(2) Uiso 0.209(10) 1 d PD Q 2
C98C C 0.519(3) 1.300(2) 1.2191(14) 0.19(3) Uiso 0.209(10) 1 d PD Q 2
Cl8C Cl 0.5425(11) 1.2243(13) 1.1963(10) 0.202(13) Uiso 0.209(10) 1 d PD Q 2
Cl7B Cl 0.4597(12) 1.3851(13) 1.2211(13) 0.208(12) Uiso 0.274(19) 1 d PD R 3
C98B C 0.4667(15) 1.4644(12) 1.1888(11) 0.073(11) Uiso 0.274(19) 1 d PD R 3
Cl8B Cl 0.4968(11) 1.4464(11) 1.1416(12) 0.186(11) Uiso 0.274(19) 1 d PD R 3
Cl7D Cl 0.4646(7) 1.3814(9) 1.2543(8) 0.136(7) Uiso 0.244(14) 1 d PD S 4
C98D C 0.4468(16) 1.398(3) 1.1864(9) 0.116(19) Uiso 0.244(14) 1 d PD S 4
Cl8D Cl 0.4992(9) 1.4525(11) 1.1773(10) 0.169(9) Uiso 0.244(14) 1 d PD S 4
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'
Cl Cl 0.1484 0.1585 '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
O4 Co1 O1 108.50(18) . . ?
O4 Co1 O3 103.36(18) . . ?
O1 Co1 O3 117.13(19) . . ?
O4 Co1 O2 119.17(18) . . ?
O1 Co1 O2 103.23(17) . . ?
O3 Co1 O2 106.17(17) . . ?
Mo2 Mo1 N3 91.81(13) . . ?
Mo2 Mo1 O1 102.93(11) . . ?
N3 Mo1 O1 165.24(17) . . ?
Mo2 Mo1 N1 92.84(13) . . ?
N3 Mo1 N1 92.10(19) . . ?
O1 Mo1 N1 86.41(18) . . ?
Mo2 Mo1 N5 91.82(12) . . ?
N3 Mo1 N5 92.42(18) . . ?
O1 Mo1 N5 88.00(17) . . ?
N1 Mo1 N5 173.41(18) . . ?
Mo1 Mo2 N4 92.59(13) . . ?
Mo1 Mo2 O2 102.34(11) . . ?
N4 Mo2 O2 164.97(17) . . ?
Mo1 Mo2 N6 92.92(13) . . ?
N4 Mo2 N6 91.95(19) . . ?
O2 Mo2 N6 85.71(18) . . ?
Mo1 Mo2 N2 92.33(12) . . ?
N4 Mo2 N2 92.15(19) . . ?
O2 Mo2 N2 88.93(18) . . ?
N6 Mo2 N2 173.19(18) . . ?
Mo3 Mo4 O4 101.18(12) . . ?
Mo3 Mo4 N10 91.49(19) . . ?
O4 Mo4 N10 167.3(2) . . ?
Mo3 Mo4 N12 93.78(14) . . ?
O4 Mo4 N12 87.85(18) . . ?
N10 Mo4 N12 91.7(2) . . ?
Mo3 Mo4 N8 92.19(17) . . ?
O4 Mo4 N8 87.90(18) . . ?
N10 Mo4 N8 91.3(2) . . ?
N12 Mo4 N8 173.3(2) . . ?
N9 Mo3 O3 162.5(2) . . ?
N9 Mo3 Mo4 93.2(2) . . ?
O3 Mo3 Mo4 104.34(12) . . ?
N9 Mo3 N11 92.3(2) . . ?
O3 Mo3 N11 87.18(18) . . ?
Mo4 Mo3 N11 91.11(14) . . ?
N9 Mo3 N7 90.6(2) . . ?
O3 Mo3 N7 88.75(19) . . ?
Mo4 Mo3 N7 92.98(17) . . ?
N11 Mo3 N7 174.8(2) . . ?
C12 N1 C9 116.2(5) . . ?
C12 N1 Mo1 116.9(4) . . ?
C9 N1 Mo1 125.3(4) . . ?
C12 N2 C13 115.2(5) . . ?
C12 N2 Mo2 116.9(4) . . ?
C13 N2 Mo2 127.7(4) . . ?
C27 N3 C24 117.4(5) . . ?
C27 N3 Mo1 119.2(4) . . ?
C24 N3 Mo1 122.7(4) . . ?
C27 N4 C28 117.0(5) . . ?
C27 N4 Mo2 118.5(4) . . ?
C28 N4 Mo2 124.4(4) . . ?
C42 N5 C39 116.7(5) . . ?
C42 N5 Mo1 117.1(4) . . ?
C39 N5 Mo1 126.2(4) . . ?
C42 N6 C43 118.0(5) . . ?
C42 N6 Mo2 117.6(4) . . ?
C43 N6 Mo2 123.3(4) . . ?
C57 N11 C58 117.4(5) . . ?
C57 N11 Mo3 118.4(4) . . ?
C58 N11 Mo3 124.2(4) . . ?
C57 N12 C54 117.6(5) . . ?
C57 N12 Mo4 116.6(4) . . ?
C54 N12 Mo4 125.4(4) . . ?
C72 N9 C73B 92.8(10) . . ?
C72 N9 C73A 123.7(7) . . ?
C73B N9 C73A 33.2(8) . . ?
C72 N9 Mo3 119.4(5) . . ?
C73B N9 Mo3 141.8(10) . . ?
C73A N9 Mo3 116.4(5) . . ?
C72 N10 C69 117.3(7) . . ?
C72 N10 Mo4 118.0(6) . . ?
C69 N10 Mo4 124.5(5) . . ?
C87 N7 C88 115.5(6) . . ?
C87 N7 Mo3 115.7(5) . . ?
C88 N7 Mo3 128.2(5) . . ?
C87 N8 C84 117.7(6) . . ?
C87 N8 Mo4 118.1(5) . . ?
C84 N8 Mo4 124.1(5) . . ?
C5 O5 C6 118.1(6) . . ?
C16 O6 C19 117.2(6) . . ?
C21 O7 C20A 117.3(9) . . ?
C21 O7 C20B 112.7(8) . . ?
C20A O7 C20B 29.0(9) . . ?
C36 O9 C35 116.7(5) . . ?
C46 O10 C49 117.3(7) . . ?
C61 O11 C64 117.2(6) . . ?
C2 O2 Co1 114.9(4) . . ?
C2 O2 Mo2 125.8(4) . . ?
Co1 O2 Mo2 115.73(19) . . ?
C1 O1 Co1 114.7(4) . . ?
C1 O1 Mo1 124.7(4) . . ?
Co1 O1 Mo1 115.37(18) . . ?
C4 O4 Co1 116.8(4) . . ?
C4 O4 Mo4 122.2(4) . . ?
Co1 O4 Mo4 116.08(19) . . ?
C3 O3 Co1 117.9(4) . . ?
C3 O3 Mo3 120.2(4) . . ?
Co1 O3 Mo3 114.9(2) . . ?
C7 C6 O5 125.4(7) . . ?
C7 C6 C11 119.4(6) . . ?
O5 C6 C11 115.2(6) . . ?
C6 C7 C8 120.2(6) . . ?
C9 C8 C7 121.2(6) . . ?
C8 C9 C10 117.9(6) . . ?
C8 C9 N1 120.5(5) . . ?
C10 C9 N1 121.6(5) . . ?
C11 C10 C9 121.1(6) . . ?
C10 C11 C6 120.1(7) . . ?
N1 C12 N2 120.7(5) . . ?
C14 C13 C18 118.2(6) . . ?
C14 C13 N2 118.2(6) . . ?
C18 C13 N2 123.6(6) . . ?
C13 C14 C15 120.9(6) . . ?
C16 C15 C14 119.6(6) . . ?
O6 C16 C17 116.3(6) . . ?
O6 C16 C15 124.2(7) . . ?
C17 C16 C15 119.4(6) . . ?
C18 C17 C16 120.7(7) . . ?
C17 C18 C13 121.0(6) . . ?
C22 C21 O7 125.3(6) . . ?
C22 C21 C26 119.5(7) . . ?
O7 C21 C26 115.2(7) . . ?
C21 C22 C23 120.9(7) . . ?
C24 C23 C22 120.6(7) . . ?
C23 C24 C25 118.0(6) . . ?
C23 C24 N3 120.0(6) . . ?
C25 C24 N3 121.9(5) . . ?
C26 C25 C24 121.3(6) . . ?
C25 C26 C21 119.6(7) . . ?
N4 C27 N3 117.8(6) . . ?
C29 C28 C33 117.9(6) . . ?
C29 C28 N4 120.2(6) . . ?
C33 C28 N4 121.9(6) . . ?
C28 C29 C30 121.4(8) . . ?
C31 C30 C29 121.5(8) . . ?
C30 C31 C32 118.6(7) . . ?
C30 C31 O8B 108(2) . . ?
C32 C31 O8B 133(2) . . ?
C30 C31 O8A 139.6(17) . . ?
C32 C31 O8A 101.2(18) . . ?
O8B C31 O8A 34.3(9) . . ?
C31 C32 C33 120.5(8) . . ?
C28 C33 C32 120.0(8) . . ?
C34A O8A C31 170(5) . . ?
C34B O8B C31 137(3) . . ?
C41 C36 C37 119.5(6) . . ?
C41 C36 O9 115.8(6) . . ?
C37 C36 O9 124.7(6) . . ?
C36 C37 C38 119.9(6) . . ?
C39 C38 C37 121.6(6) . . ?
C38 C39 C40 117.5(6) . . ?
C38 C39 N5 123.7(5) . . ?
C40 C39 N5 118.9(5) . . ?
C41 C40 C39 121.1(6) . . ?
C36 C41 C40 120.4(6) . . ?
N6 C42 N5 120.3(6) . . ?
C48 C43 C44 117.8(6) . . ?
C48 C43 N6 122.6(6) . . ?
C44 C43 N6 119.5(6) . . ?
C43 C44 C45 121.8(7) . . ?
C46 C45 C44 119.2(7) . . ?
C45 C46 C47 119.9(7) . . ?
C45 C46 O10 124.4(8) . . ?
C47 C46 O10 115.6(8) . . ?
C46 C47 C48 120.7(8) . . ?
C43 C48 C47 120.5(7) . . ?
C50A O12A C51 98(4) . . ?
C50B O12B C51 129.9(18) . . ?
C56 C51 C52 120.0(8) . . ?
C56 C51 O12B 114.3(13) . . ?
C52 C51 O12B 125.7(14) . . ?
C56 C51 O12A 139.2(15) . . ?
C52 C51 O12A 100.8(15) . . ?
O12B C51 O12A 25.0(8) . . ?
C51 C52 C53 120.0(9) . . ?
C52 C53 C54 120.7(9) . . ?
C55 C54 C53 117.2(7) . . ?
C55 C54 N12 120.2(7) . . ?
C53 C54 N12 122.6(7) . . ?
C54 C55 C56 122.1(8) . . ?
C51 C56 C55 119.9(9) . . ?
N12 C57 N11 120.0(6) . . ?
C63 C58 C59 117.3(7) . . ?
C63 C58 N11 123.1(6) . . ?
C59 C58 N11 119.7(6) . . ?
C60 C59 C58 122.0(7) . . ?
C59 C60 C61 119.4(7) . . ?
C62 C61 O11 125.0(7) . . ?
C62 C61 C60 119.8(7) . . ?
O11 C61 C60 115.1(7) . . ?
C61 C62 C63 120.3(7) . . ?
C58 C63 C62 121.2(7) . . ?
C66 O14A C65A 125(2) . . ?
C65B O14B C66 113.4(17) . . ?
O14A C66 C67 125.8(16) . . ?
O14A C66 C71 113(2) . . ?
C67 C66 C71 117.9(11) . . ?
O14A C66 O14B 33(2) . . ?
C67 C66 O14B 112.3(14) . . ?
C71 C66 O14B 128.5(15) . . ?
C66 C67 C68 122.6(10) . . ?
C67 C68 C69 120.9(10) . . ?
C70 C69 C68 117.4(9) . . ?
C70 C69 N10 118.7(8) . . ?
C68 C69 N10 123.7(8) . . ?
C69 C70 C71 121.4(9) . . ?
C66 C71 C70 119.7(11) . . ?
N9 C72 N10 117.8(7) . . ?
N9 C72 C73B 44.9(7) . . ?
N10 C72 C73B 157.7(9) . . ?
C74A C73A C78A 120.0 . . ?
C74A C73A N9 122.0(6) . . ?
C78A C73A N9 117.5(6) . . ?
C75A C74A C73A 120.0 . . ?
C76A C75A C74A 120.0 . . ?
C75A C76A C77A 120.0 . . ?
C75A C76A O13A 116.7(8) . . ?
C77A C76A O13A 123.2(8) . . ?
C78A C77A C76A 120.0 . . ?
C77A C78A C73A 120.0 . . ?
C76A O13A C79A 135(5) . . ?
N9 C73B C74B 106.6(12) . . ?
N9 C73B C78B 132.5(12) . . ?
C74B C73B C78B 120.0 . . ?
N9 C73B C72 42.3(5) . . ?
C74B C73B C72 128.7(10) . . ?
C78B C73B C72 105.1(10) . . ?
C73B C74B C75B 120.0 . . ?
C76B C75B C74B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
C77B C76B O13B 124(2) . . ?
C75B C76B O13B 115.6(19) . . ?
C76B C77B C78B 120.0 . . ?
C77B C78B C73B 120.0 . . ?
C79B O13B C76B 127(3) . . ?
C80A O16A C81 130(6) . . ?
C80B O16B C81 124(2) . . ?
C82 C81 C86 120.1(9) . . ?
C82 C81 O16B 110.7(12) . . ?
C86 C81 O16B 129.0(11) . . ?
C82 C81 O16A 132(4) . . ?
C86 C81 O16A 107(4) . . ?
O16B C81 O16A 25(3) . . ?
C81 C82 C83 120.5(10) . . ?
C82 C83 C84 121.4(8) . . ?
C85 C84 C83 117.9(8) . . ?
C85 C84 N8 122.8(8) . . ?
C83 C84 N8 119.3(6) . . ?
C84 C85 C86 120.2(9) . . ?
C81 C86 C85 119.8(9) . . ?
N8 C87 N7 120.9(7) . . ?
C93 C88 C89 116.9(8) . . ?
C93 C88 N7 124.5(7) . . ?
C89 C88 N7 118.6(7) . . ?
C88 C89 C90 121.6(8) . . ?
C91 C90 C89 119.1(9) . . ?
O15A C91 C92 125(4) . . ?
O15A C91 C90 115(4) . . ?
C92 C91 C90 120.1(9) . . ?
O15A C91 O15B 14(6) . . ?
C92 C91 O15B 111(3) . . ?
C90 C91 O15B 128(3) . . ?
C91 C92 C93 119.8(9) . . ?
C92 C93 C88 122.3(9) . . ?
C94A O15A C91 140(7) . . ?
C94B O15B C91 138(6) . . ?
Cl2A C95A Cl1A 111.8(12) . . ?
Cl2B C95B Cl1B 114.0(11) . . ?
Cl2C C95C Cl1C 112.2(12) . . ?
Cl2D C95D Cl1D 111.4(12) . . ?
Cl6A C97A Cl5A 107.7(9) . . ?
Cl5C C97C Cl6C 114.0(12) . . ?
Cl4A C96A Cl3A 111.5(12) . . ?
Cl3B C96B Cl4B 109.1(10) . . ?
Cl4C C96C Cl3C 112.0(13) . . ?
Cl8A C98A Cl7A 112.4(12) . . ?
Cl8C C98C Cl7C 110.4(12) . . ?
Cl8B C98B Cl7B 110.4(11) . . ?
Cl8D C98D Cl7D 109.3(11) . . ?
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
Co1 O4 1.942(4) . ?
Co1 O1 1.943(4) . ?
Co1 O3 1.948(4) . ?
Co1 O2 1.956(4) . ?
Mo1 Mo2 2.1162(7) . ?
Mo1 N3 2.120(5) . ?
Mo1 O1 2.139(4) . ?
Mo1 N1 2.155(5) . ?
Mo1 N5 2.164(5) . ?
Mo2 N4 2.125(5) . ?
Mo2 O2 2.130(4) . ?
Mo2 N6 2.142(5) . ?
Mo2 N2 2.153(5) . ?
Mo4 Mo3 2.1142(9) . ?
Mo4 O4 2.139(4) . ?
Mo4 N10 2.139(6) . ?
Mo4 N12 2.149(5) . ?
Mo4 N8 2.151(5) . ?
Mo3 N9 2.098(7) . ?
Mo3 O3 2.110(4) . ?
Mo3 N11 2.163(5) . ?
Mo3 N7 2.181(5) . ?
N1 C12 1.318(7) . ?
N1 C9 1.445(7) . ?
N2 C12 1.343(7) . ?
N2 C13 1.430(7) . ?
N3 C27 1.338(7) . ?
N3 C24 1.427(7) . ?
N4 C27 1.326(7) . ?
N4 C28 1.424(8) . ?
N5 C42 1.336(7) . ?
N5 C39 1.419(7) . ?
N6 C42 1.313(7) . ?
N6 C43 1.434(8) . ?
N11 C57 1.328(8) . ?
N11 C58 1.422(8) . ?
N12 C57 1.328(8) . ?
N12 C54 1.425(8) . ?
N9 C72 1.317(10) . ?
N9 C73B 1.381(15) . ?
N9 C73A 1.493(8) . ?
N10 C72 1.355(10) . ?
N10 C69 1.416(10) . ?
N7 C87 1.332(9) . ?
N7 C88 1.434(9) . ?
N8 C87 1.326(9) . ?
N8 C84 1.433(9) . ?
O5 C5 1.381(9) . ?
O5 C6 1.385(8) . ?
O6 C16 1.370(8) . ?
O6 C19 1.426(9) . ?
O7 C21 1.376(8) . ?
O7 C20A 1.425(17) . ?
O7 C20B 1.530(17) . ?
O9 C36 1.382(7) . ?
O9 C35 1.423(8) . ?
O10 C46 1.382(9) . ?
O10 C49 1.426(10) . ?
O11 C61 1.372(8) . ?
O11 C64 1.412(9) . ?
O2 C2 1.398(8) . ?
O1 C1 1.426(8) . ?
O4 C4 1.419(8) . ?
O3 C3 1.424(8) . ?
C6 C7 1.376(10) . ?
C6 C11 1.390(10) . ?
C7 C8 1.389(9) . ?
C8 C9 1.379(9) . ?
C9 C10 1.401(9) . ?
C10 C11 1.374(9) . ?
C13 C14 1.383(9) . ?
C13 C18 1.392(9) . ?
C14 C15 1.398(9) . ?
C15 C16 1.384(10) . ?
C16 C17 1.381(10) . ?
C17 C18 1.370(9) . ?
C21 C22 1.354(10) . ?
C21 C26 1.396(10) . ?
C22 C23 1.389(9) . ?
C23 C24 1.383(8) . ?
C24 C25 1.394(9) . ?
C25 C26 1.375(9) . ?
C28 C29 1.368(9) . ?
C28 C33 1.391(9) . ?
C29 C30 1.379(10) . ?
C30 C31 1.345(13) . ?
C31 C32 1.385(13) . ?
C31 O8B 1.41(3) . ?
C31 O8A 1.43(4) . ?
C32 C33 1.397(11) . ?
O8A C34A 0.91(3) . ?
O8B C34B 0.97(3) . ?
C36 C41 1.371(9) . ?
C36 C37 1.378(9) . ?
C37 C38 1.398(8) . ?
C38 C39 1.373(8) . ?
C39 C40 1.400(8) . ?
C40 C41 1.387(8) . ?
C43 C48 1.381(10) . ?
C43 C44 1.385(9) . ?
C44 C45 1.399(9) . ?
C45 C46 1.359(11) . ?
C46 C47 1.380(11) . ?
C47 C48 1.388(10) . ?
C50A O12A 1.37(11) . ?
O12A C51 1.48(2) . ?
C50B O12B 1.27(2) . ?
O12B C51 1.412(14) . ?
C51 C56 1.348(13) . ?
C51 C52 1.371(13) . ?
C52 C53 1.379(11) . ?
C53 C54 1.388(10) . ?
C54 C55 1.367(10) . ?
C55 C56 1.376(11) . ?
C58 C63 1.387(9) . ?
C58 C59 1.396(10) . ?
C59 C60 1.379(10) . ?
C60 C61 1.389(10) . ?
C61 C62 1.369(9) . ?
C62 C63 1.393(9) . ?
O14A C66 1.27(3) . ?
O14A C65A 1.41(4) . ?
O14B C65B 1.42(3) . ?
O14B C66 1.56(4) . ?
C66 C67 1.346(15) . ?
C66 C71 1.393(15) . ?
C67 C68 1.370(13) . ?
C68 C69 1.382(11) . ?
C69 C70 1.369(12) . ?
C70 C71 1.403(14) . ?
C72 C73B 1.954(17) . ?
C73A C74A 1.3900 . ?
C73A C78A 1.3900 . ?
C74A C75A 1.3900 . ?
C75A C76A 1.3900 . ?
C76A C77A 1.3900 . ?
C76A O13A 1.404(10) . ?
C77A C78A 1.3900 . ?
O13A C79A 1.43(2) . ?
C73B C74B 1.3900 . ?
C73B C78B 1.3900 . ?
C74B C75B 1.3900 . ?
C75B C76B 1.3900 . ?
C76B C77B 1.3900 . ?
C76B O13B 1.55(4) . ?
C77B C78B 1.3900 . ?
O13B C79B 1.432(19) . ?
O16A C80A 1.14(6) . ?
O16A C81 1.48(5) . ?
O16B C80B 1.21(5) . ?
O16B C81 1.38(2) . ?
C81 C82 1.357(12) . ?
C81 C86 1.357(13) . ?
C82 C83 1.371(11) . ?
C83 C84 1.384(11) . ?
C84 C85 1.373(11) . ?
C85 C86 1.414(13) . ?
C88 C93 1.380(10) . ?
C88 C89 1.384(11) . ?
C89 C90 1.388(11) . ?
C90 C91 1.385(13) . ?
C91 O15A 1.33(5) . ?
C91 C92 1.361(13) . ?
C91 O15B 1.45(7) . ?
C92 C93 1.373(11) . ?
C94A O15A 1.14(6) . ?
C94B O15B 1.05(9) . ?
Cl1A C95A 1.713(14) . ?
C95A Cl2A 1.675(14) . ?
Cl1B C95B 1.707(14) . ?
C95B Cl2B 1.675(14) . ?
Cl1C C95C 1.704(14) . ?
C95C Cl2C 1.673(14) . ?
Cl1D C95D 1.710(14) . ?
C95D Cl2D 1.672(14) . ?
Cl5A C97A 1.729(14) . ?
C97A Cl6A 1.664(13) . ?
Cl6C C97C 1.705(14) . ?
C97C Cl5C 1.668(14) . ?
Cl3A C96A 1.711(14) . ?
C96A Cl4A 1.673(14) . ?
Cl4B C96B 1.710(14) . ?
C96B Cl3B 1.676(14) . ?
Cl3C C96C 1.711(14) . ?
C96C Cl4C 1.673(14) . ?
Cl7A C98A 1.714(14) . ?
C98A Cl8A 1.677(14) . ?
Cl7C C98C 1.706(14) . ?
C98C Cl8C 1.675(14) . ?
Cl7B C98B 1.713(14) . ?
C98B Cl8B 1.675(14) . ?
Cl7D C98D 1.714(14) . ?
C98D Cl8D 1.679(14) . ?
