#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319371.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_4319371
loop_
_publ_author_name
'F. Albert Cotton'
'James P. Donahue'
'Chun Lin'
'Carlos A. Murillo'
_publ_section_title
;
 The Simplest Supramolecular Complexes Containing Pairs of
 Mo2(formamidinate)3 Units Linked with Various Dicarboxylates: Preparative
 Methods, Structures, and Electrochemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1234
_journal_page_last               1244
_journal_paper_doi               10.1021/ic000934o
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety
;
 [[(H3 C O C6 H4 N)2 C H]3 Mo2]2 (O2 C C B10 H10 C C O2)
 . (C H2 Cl2)2.9
;
_chemical_formula_structural
;
 [Mo2(DAniF)3]2(mu-O2CCB10H10CCO2).2.9(CH2Cl2)
;
_chemical_formula_sum            'C96.9 H105.8 B10 Cl5.8 Mo4 N12 O16'
_chemical_formula_weight         2392.01
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_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                 92.760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7180(10)
_cell_length_b                   17.7860(10)
_cell_length_c                   20.059(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.1
_cell_volume                     5601.2(7)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Enraf-Nonius FAST area detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20861
_diffrn_reflns_theta_max         22.57
_diffrn_reflns_theta_min         2.33
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.018
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         7227
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.134
_refine_ls_restrained_S_obs      1.018
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_obs          0.0772
_refine_ls_shift/esd_max         -0.717
_refine_ls_shift/esd_mean        0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1076P)²+38.6517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2412
_refine_ls_wR_factor_obs         0.1904
_reflns_number_observed          5701
_reflns_number_total             7289
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000934o_05.cif
_cod_data_source_block           '[Mo2(DAniF)3]2(mu-O2CCB10H10CCO2).2.9(CH2Cl2)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (115 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (142
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (46 times).

'_geom_bond_publ_flag'
value 'N' changed to 'n' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(83 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1076P)^2^+38.6517P] 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^)+(0.1076P)^2^+38.6517P] 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        'C96.90 H105.80 B10 Cl5.80 Mo4 N12 O16'
_cod_database_code               4319371
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
Mo1 Mo 0.78400(4) 0.71060(4) 0.06104(4) 0.0431(3) Uani 1 d . .
Mo2 Mo 0.68346(4) 0.78556(4) 0.04214(3) 0.0374(3) Uani 1 d . .
O1 O 0.6985(3) 0.6166(3) 0.0501(3) 0.0469(14) Uani 1 d . .
O2 O 0.5927(3) 0.6974(3) 0.0261(2) 0.0341(11) Uani 1 d . .
O4 O 0.3748(8) 0.9317(6) 0.2510(5) 0.115(3) Uani 1 d . .
O5 O 1.2233(4) 0.7570(5) 0.1268(4) 0.088(2) Uani 1 d . .
O6 O 0.6526(5) 1.1736(4) 0.0050(4) 0.082(2) Uani 1 d . .
O8 O 0.4505(5) 0.9138(4) -0.2355(4) 0.085(2) Uani 1 d . .
N1 N 0.7666(4) 0.7119(4) 0.1677(4) 0.046(2) Uani 1 d . .
N2 N 0.6512(4) 0.7878(3) 0.1447(3) 0.041(2) Uani 1 d . .
N3 N 0.8771(4) 0.7979(3) 0.0705(3) 0.038(2) Uani 1 d . .
N4 N 0.7672(4) 0.8790(3) 0.0524(3) 0.041(2) Uani 1 d . .
N5 N 0.8022(5) 0.6966(4) -0.0437(4) 0.052(2) Uani 1 d . .
N6 N 0.6950(4) 0.7824(4) -0.0632(3) 0.043(2) Uani 1 d . .
B1 B 0.5797(7) 0.5120(5) -0.0512(5) 0.048(2) Uani 1 d . .
H1 H 0.6331(7) 0.5211(5) -0.0845(5) 0.058 Uiso 1 calc R .
B2 B 0.4914(6) 0.5749(5) -0.0511(5) 0.045(2) Uani 1 d . .
H2 H 0.4866(6) 0.6246(5) -0.0845(5) 0.054 Uiso 1 calc R .
B3 B 0.4777(7) 0.4825(5) -0.0818(5) 0.049(2) Uani 1 d . .
H3 H 0.4627(7) 0.4702(5) -0.1353(5) 0.059 Uiso 1 calc R .
B4 B 0.5974(6) 0.4752(5) 0.0306(5) 0.048(2) Uani 1 d . .
H4 H 0.6621(6) 0.4596(5) 0.0505(5) 0.057 Uiso 1 calc R .
B5 B 0.5428(6) 0.4214(5) -0.0310(5) 0.046(2) Uani 1 d . .
H5 H 0.5701(6) 0.3694(5) -0.0517(5) 0.055 Uiso 1 calc R .
C1 C 0.6229(5) 0.6297(4) 0.0329(4) 0.045(2) Uani 1 d . .
C2 C 0.5621(5) 0.5662(4) 0.0171(4) 0.047(2) Uani 1 d . .
C3 C 0.6996(6) 0.7488(5) 0.1862(5) 0.053(2) Uani 1 d . .
H3A H 0.6859(6) 0.7469(5) 0.2313(5) 0.064 Uiso 1 calc R .
C4A C 0.8096(8) 0.6738(8) 0.2226(7) 0.049(3) Uiso 0.692(15) d PD 1
C5A C 0.7680(9) 0.6266(11) 0.2668(8) 0.062(3) Uiso 0.692(15) d PD 1
H5A H 0.7086(9) 0.6212(11) 0.2617(8) 0.074 Uiso 0.692(15) calc PR 1
C6A C 0.8106(10) 0.5888(10) 0.3164(7) 0.070(4) Uiso 0.692(15) d PD 1
H6A H 0.7824(10) 0.5532(10) 0.3420(7) 0.085 Uiso 0.692(15) calc PR 1
C7A C 0.8968(11) 0.6033(9) 0.3290(8) 0.071(4) Uiso 0.692(15) d PD 1
C8A C 0.9410(11) 0.6460(9) 0.2857(9) 0.079(4) Uiso 0.692(15) d PD 1
H8A H 1.0003(11) 0.6514(9) 0.2920(9) 0.094 Uiso 0.692(15) calc PR 1
C9A C 0.8969(9) 0.6821(8) 0.2311(8) 0.061(3) Uiso 0.692(15) d PD 1
H9A H 0.9268(9) 0.7113(8) 0.2011(8) 0.073 Uiso 0.692(15) calc PR 1
O3A O 0.9348(9) 0.5636(8) 0.3865(8) 0.103(4) Uiso 0.692(15) d PD 1
C10A C 1.0186(16) 0.5895(17) 0.4051(13) 0.144(9) Uiso 0.692(15) d PD 1
H10A H 1.0407(16) 0.5614(17) 0.4436(13) 0.215 Uiso 0.692(15) calc PR 1
H10B H 1.0167(16) 0.6425(17) 0.4162(13) 0.215 Uiso 0.692(15) calc PR 1
H10C H 1.0554(16) 0.5820(17) 0.3682(13) 0.215 Uiso 0.692(15) calc PR 1
C4B C 0.8261(15) 0.6687(19) 0.2082(14) 0.049(3) Uiso 0.308(15) d PD 2
C5B C 0.7906(16) 0.6316(24) 0.2620(16) 0.062(3) Uiso 0.308(15) d PD 2
H5B H 0.7312(16) 0.6248(24) 0.2611(16) 0.074 Uiso 0.308(15) calc PR 2
C6B C 0.8381(19) 0.6049(22) 0.3155(14) 0.070(4) Uiso 0.308(15) d PD 2
H6B H 0.8137(19) 0.5943(22) 0.3563(14) 0.085 Uiso 0.308(15) calc PR 2
C7B C 0.9256(19) 0.5942(19) 0.3066(15) 0.071(4) Uiso 0.308(15) d PD 2
C8B C 0.9630(17) 0.6309(20) 0.2556(18) 0.079(4) Uiso 0.308(15) d PD 2
H8B H 1.0227(17) 0.6347(20) 0.2561(18) 0.094 Uiso 0.308(15) calc PR 2
C9B C 0.9132(16) 0.6635(18) 0.2022(16) 0.061(3) Uiso 0.308(15) d PD 2
H9B H 0.9388(16) 0.6811(18) 0.1638(16) 0.073 Uiso 0.308(15) calc PR 2
O3B O 0.9675(20) 0.5521(16) 0.3613(15) 0.103(4) Uiso 0.308(15) d PD 2
C10B C 0.9876(45) 0.5985(34) 0.4191(22) 0.144(9) Uiso 0.308(15) d PD 2
H10D H 1.0150(45) 0.5680(34) 0.4540(22) 0.215 Uiso 0.308(15) calc PR 2
H10E H 0.9356(45) 0.6199(34) 0.4350(22) 0.215 Uiso 0.308(15) calc PR 2
H10F H 1.0258(45) 0.6386(34) 0.4070(22) 0.215 Uiso 0.308(15) calc PR 2
C11 C 0.5792(6) 0.8243(4) 0.1685(4) 0.046(2) Uani 1 d . .
C12 C 0.5006(6) 0.8148(6) 0.1376(5) 0.062(2) Uani 1 d . .
H12A H 0.4946(6) 0.7844(6) 0.0993(5) 0.074 Uiso 1 calc R .
C13 C 0.4294(7) 0.8493(6) 0.1622(6) 0.075(3) Uani 1 d . .
H13A H 0.3755(7) 0.8436(6) 0.1404(6) 0.090 Uiso 1 calc R .
C14 C 0.4401(9) 0.8929(6) 0.2205(7) 0.086(4) Uani 1 d . .
C15 C 0.5186(10) 0.9043(6) 0.2495(6) 0.079(3) Uani 1 d . .
H15A H 0.5259(10) 0.9359(6) 0.2869(6) 0.095 Uiso 1 calc R .
C16 C 0.5849(7) 0.8704(5) 0.2245(5) 0.064(3) Uani 1 d . .
H16A H 0.6388(7) 0.8779(5) 0.2458(5) 0.077 Uiso 1 calc R .
C17 C 0.3025(13) 0.9176(10) 0.2233(10) 0.140(6) Uani 1 d . .
H17A H 0.2590(13) 0.9453(10) 0.2456(10) 0.210 Uiso 1 calc R .
H17B H 0.2910(13) 0.8641(10) 0.2262(10) 0.210 Uiso 1 calc R .
H17C H 0.3020(13) 0.9325(10) 0.1767(10) 0.210 Uiso 1 calc R .
C18 C 0.8480(5) 0.8676(5) 0.0619(5) 0.052(2) Uani 1 d . .
H18A H 0.8862(5) 0.9083(5) 0.0627(5) 0.062 Uiso 1 calc R .
C19 C 0.9658(5) 0.7891(5) 0.0822(5) 0.054(2) Uani 1 d . .
C20 C 1.0073(6) 0.7281(6) 0.0565(6) 0.080(3) Uani 1 d . .
H20A H 0.9761(6) 0.6936(6) 0.0296(6) 0.096 Uiso 1 calc R .
C21 C 1.0927(6) 0.7163(6) 0.0690(6) 0.075(3) Uani 1 d . .
H21A H 1.1200(6) 0.6755(6) 0.0493(6) 0.090 Uiso 1 calc R .
C22 C 1.1372(6) 0.7636(6) 0.1098(6) 0.067(3) Uani 1 d . .
C23 C 1.0963(6) 0.8238(6) 0.1383(6) 0.079(3) Uani 1 d . .
H23A H 1.1276(6) 0.8564(6) 0.1671(6) 0.094 Uiso 1 calc R .
C24 C 1.0118(6) 0.8366(6) 0.1255(6) 0.070(3) Uani 1 d . .
H24A H 0.9847(6) 0.8772(6) 0.1457(6) 0.083 Uiso 1 calc R .
C25 C 1.2667(8) 0.7000(7) 0.0942(8) 0.105(5) Uani 1 d . .
H25A H 1.3261(8) 0.7001(7) 0.1096(8) 0.157 Uiso 1 calc R .
H25B H 1.2625(8) 0.7087(7) 0.0464(8) 0.157 Uiso 1 calc R .
H25C H 1.2415(8) 0.6517(7) 0.1040(8) 0.157 Uiso 1 calc R .
C26 C 0.7374(5) 0.9557(4) 0.0395(5) 0.049(2) Uani 1 d . .
C27 C 0.7809(6) 1.0052(5) -0.0007(4) 0.051(2) Uani 1 d . .
H27A H 0.8304(6) 0.9893(5) -0.0210(4) 0.061 Uiso 1 calc R .
C28 C 0.7514(6) 1.0772(5) -0.0105(5) 0.057(2) Uani 1 d . .
H28A H 0.7822(6) 1.1110(5) -0.0362(5) 0.069 Uiso 1 calc R .
C29 C 0.6773(7) 1.1004(5) 0.0170(5) 0.063(3) Uani 1 d . .
C30 C 0.6330(7) 1.0512(5) 0.0560(5) 0.067(3) Uani 1 d . .
H30A H 0.5829(7) 1.0667(5) 0.0758(5) 0.080 Uiso 1 calc R .
C31 C 0.6635(6) 0.9788(5) 0.0655(5) 0.059(2) Uani 1 d . .
H31A H 0.6324(6) 0.9447(5) 0.0906(5) 0.070 Uiso 1 calc R .
C32 C 0.5786(9) 1.1994(7) 0.0371(7) 0.109(5) Uani 1 d . .
H32A H 0.5675(9) 1.2514(7) 0.0250(7) 0.163 Uiso 1 calc R .
H32B H 0.5882(9) 1.1955(7) 0.0851(7) 0.163 Uiso 1 calc R .
H32C H 0.5300(9) 1.1687(7) 0.0229(7) 0.163 Uiso 1 calc R .
C33 C 0.7510(6) 0.7332(5) -0.0865(5) 0.059(2) Uani 1 d . .
H33A H 0.7537(6) 0.7249(5) -0.1327(5) 0.071 Uiso 1 calc R .
C34A C 0.8632(11) 0.6439(9) -0.0638(9) 0.057(3) Uiso 0.565(10) d PD 1
C35A C 0.9216(11) 0.6667(11) -0.1075(11) 0.073(4) Uiso 0.565(10) d PD 1
H35A H 0.9197(11) 0.7163(11) -0.1237(11) 0.087 Uiso 0.565(10) calc PR 1
C36A C 0.9855(16) 0.6170(14) -0.1293(14) 0.097(6) Uiso 0.565(10) d PD 1
H36A H 1.0201(16) 0.6293(14) -0.1646(14) 0.117 Uiso 0.565(10) calc PR 1
C37A C 0.9934(16) 0.5509(16) -0.0960(16) 0.101(7) Uiso 0.565(10) d PD 1
C38A C 0.9317(12) 0.5224(11) -0.0588(10) 0.074(5) Uiso 0.565(10) d PD 1
H38A H 0.9320(12) 0.4714(11) -0.0466(10) 0.089 Uiso 0.565(10) calc PR 1
C39A C 0.8667(12) 0.5710(9) -0.0389(9) 0.059(4) Uiso 0.565(10) d PD 1
H39A H 0.8263(12) 0.5543(9) -0.0092(9) 0.071 Uiso 0.565(10) calc PR 1
O7A O 1.0511(12) 0.4918(11) -0.1172(10) 0.131(5) Uiso 0.565(10) d PD 1
C40A C 1.1086(23) 0.5063(24) -0.1648(19) 0.164(12) Uiso 0.565(10) d PD 1
H40A H 1.1420(23) 0.4615(24) -0.1723(19) 0.246 Uiso 0.565(10) calc PR 1
H40B H 1.1461(23) 0.5469(24) -0.1497(19) 0.246 Uiso 0.565(10) calc PR 1
H40C H 1.0784(23) 0.5209(24) -0.2061(19) 0.246 Uiso 0.565(10) calc PR 1
C34B C 0.8687(14) 0.6594(12) -0.0842(12) 0.057(3) Uiso 0.435(10) d PD 2
C35B C 0.9088(15) 0.6904(13) -0.1359(13) 0.073(4) Uiso 0.435(10) d PD 2
H35B H 0.8896(15) 0.7371(13) -0.1524(13) 0.087 Uiso 0.435(10) calc PR 2
C36B C 0.9764(17) 0.6565(16) -0.1653(15) 0.097(6) Uiso 0.435(10) d PD 2
H36B H 1.0043(17) 0.6796(16) -0.2002(15) 0.117 Uiso 0.435(10) calc PR 2
C37B C 1.0006(20) 0.5876(17) -0.1409(17) 0.101(7) Uiso 0.435(10) d PD 2
C38B C 0.9637(18) 0.5512(15) -0.0933(15) 0.074(5) Uiso 0.435(10) d PD 2
H38B H 0.9790(18) 0.5015(15) -0.0821(15) 0.089 Uiso 0.435(10) calc PR 2
C39B C 0.8977(14) 0.5912(12) -0.0580(11) 0.059(4) Uiso 0.435(10) d PD 2
H39B H 0.8756(14) 0.5714(12) -0.0190(11) 0.071 Uiso 0.435(10) calc PR 2
O7B O 1.0728(15) 0.5521(14) -0.1721(12) 0.131(5) Uiso 0.435(10) d PD 2
C40B C 1.1317(25) 0.5137(29) -0.1258(24) 0.164(12) Uiso 0.435(10) d PD 2
H40D H 1.1775(25) 0.4919(29) -0.1501(24) 0.246 Uiso 0.435(10) calc PR 2
H40E H 1.1018(25) 0.4743(29) -0.1030(24) 0.246 Uiso 0.435(10) calc PR 2
H40F H 1.1551(25) 0.5494(29) -0.0932(24) 0.246 Uiso 0.435(10) calc PR 2
C41 C 0.6321(6) 0.8133(5) -0.1084(4) 0.049(2) Uani 1 d . .
C42 C 0.5857(6) 0.7699(5) -0.1531(4) 0.055(2) Uani 1 d . .
H42A H 0.5960(6) 0.7179(5) -0.1541(4) 0.066 Uiso 1 calc R .
C43 C 0.5245(6) 0.8000(5) -0.1970(5) 0.056(2) Uani 1 d . .
H43A H 0.4931(6) 0.7692(5) -0.2273(5) 0.067 Uiso 1 calc R .
C44 C 0.5105(6) 0.8776(5) -0.1948(5) 0.058(2) Uani 1 d . .
C45 C 0.5545(6) 0.9206(5) -0.1495(5) 0.063(3) Uani 1 d . .
H45A H 0.5425(6) 0.9723(5) -0.1469(5) 0.075 Uiso 1 calc R .
C46 C 0.6158(6) 0.8901(5) -0.1077(4) 0.051(2) Uani 1 d . .
H46A H 0.6476(6) 0.9213(5) -0.0780(4) 0.061 Uiso 1 calc R .
C47 C 0.4053(8) 0.8721(7) -0.2821(6) 0.093(4) Uani 1 d . .
H47A H 0.3656(8) 0.9044(7) -0.3071(6) 0.140 Uiso 1 calc R .
H47B H 0.3741(8) 0.8330(7) -0.2600(6) 0.140 Uiso 1 calc R .
H47C H 0.4442(8) 0.8493(7) -0.3124(6) 0.140 Uiso 1 calc R .
C1S C 1.1712(15) 0.7476(14) -0.0989(12) 0.112(7) Uiso 0.65 d P .
Cl1S Cl 1.1813(11) 0.7669(9) -0.1963(8) 0.165(3) Uani 0.40 d P .
Cl2S Cl 1.2250(10) 0.6590(8) -0.0849(8) 0.165(3) Uani 0.40 d P .
Cl3S Cl 1.2898(16) 0.6860(14) -0.1262(13) 0.165(3) Uani 0.25 d P .
Cl4S Cl 1.1951(18) 0.7927(14) -0.1650(15) 0.165(3) Uani 0.25 d P .
C2S C 1.2155(27) 0.5082(26) 0.2834(21) 0.152(12) Uiso 0.55 d P .
C3S C 1.1432(40) 0.4753(36) 0.2357(34) 0.108(17) Uiso 0.25 d P .
Cl5S Cl 1.1776(6) 0.4221(9) 0.2801(5) 0.192(9) Uani 0.52(2) d P .
Cl6S Cl 1.2355(9) 0.4677(12) 0.1963(6) 0.153(9) Uani 0.328(14) d P .
Cl7S Cl 1.1287(17) 0.5056(11) 0.2950(12) 0.192(14) Uani 0.29(2) d P .
Cl8S Cl 1.1693(11) 0.5687(10) 0.2150(10) 0.242(12) Uani 0.48(2) 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'
B B 0.0013 0.0007 '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'
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
Mo2 Mo1 N3 93.5(2) . . y
Mo2 Mo1 N5 91.8(2) . . y
N3 Mo1 N5 92.8(3) . . y
Mo2 Mo1 O1 90.8(2) . . y
N3 Mo1 O1 175.4(2) . . y
N5 Mo1 O1 85.5(2) . . y
Mo2 Mo1 N1 92.4(2) . . y
N3 Mo1 N1 91.3(2) . . y
N5 Mo1 N1 173.9(3) . . y
O1 Mo1 N1 90.1(2) . . y
Mo1 Mo2 N4 91.3(2) . . y
Mo1 Mo2 N6 93.6(2) . . y
N4 Mo2 N6 92.0(2) . . y
Mo1 Mo2 O2 93.02(13) . . y
N4 Mo2 O2 175.1(2) . . y
N6 Mo2 O2 85.4(2) . . y
Mo1 Mo2 N2 92.8(2) . . y
N4 Mo2 N2 93.8(2) . . y
N6 Mo2 N2 171.2(3) . . y
O2 Mo2 N2 88.3(2) . . y
C1 O1 Mo1 117.9(5) . . y
C1 O2 Mo2 115.3(5) . . y
C17 O4 C14 111.9(15) . . n
C22 O5 C25 116.1(9) . . n
C29 O6 C32 117.0(8) . . n
C47 O8 C44 118.1(9) . . n
C3 N1 C4B 128.3(14) . . y
C3 N1 C4A 112.0(9) . . y
C3 N1 Mo1 115.3(6) . . y
C4B N1 Mo1 116.3(14) . . y
C4A N1 Mo1 132.5(7) . . y
C3 N2 C11 118.9(7) . . y
C3 N2 Mo2 116.6(6) . . y
C11 N2 Mo2 124.4(5) . . y
C18 N3 C19 117.1(7) . . y
C18 N3 Mo1 115.9(5) . . y
C19 N3 Mo1 127.0(5) . . y
C18 N4 C26 118.6(7) . . y
C18 N4 Mo2 119.4(5) . . y
C26 N4 Mo2 121.4(5) . . y
C33 N5 C34A 122.8(10) . . y
C33 N5 C34B 106.4(11) . . y
C33 N5 Mo1 118.3(6) . . y
C34A N5 Mo1 118.7(9) . . y
C34B N5 Mo1 135.0(10) . . y
C33 N6 C41 118.5(7) . . y
C33 N6 Mo2 116.9(6) . . y
C41 N6 Mo2 122.2(5) . . y
C2 B1 B5 105.2(7) . . y
C2 B1 B3 105.4(7) . . y
B5 B1 B3 60.4(5) . . y
C2 B1 B4 59.4(5) . . y
B5 B1 B4 59.3(5) . . y
B3 B1 B4 108.1(7) . . y
C2 B1 B2 59.2(5) . . y
B5 B1 B2 107.9(7) . . y
B3 B1 B2 59.6(5) . . y
B4 B1 B2 108.5(7) . . y
B4 B2 C2 105.2(7) 3_665 . y
B4 B2 B5 60.5(6) 3_665 3_665 y
C2 B2 B5 58.4(5) . 3_665 y
B4 B2 B3 61.0(6) 3_665 . y
C2 B2 B3 104.8(6) . . y
B5 B2 B3 108.9(7) 3_665 . y
B4 B2 B1 108.4(7) 3_665 . y
C2 B2 B1 58.2(5) . . y
B5 B2 B1 107.3(7) 3_665 . y
B3 B2 B1 59.8(5) . . y
C2 B3 B1 104.2(7) 3_665 . y
C2 B3 B2 104.5(7) 3_665 . y
B1 B3 B2 60.6(5) . . y
C2 B3 B4 59.6(5) 3_665 3_665 y
B1 B3 B4 106.9(7) . 3_665 y
B2 B3 B4 58.4(6) . 3_665 y
C2 B3 B5 58.3(5) 3_665 . y
B1 B3 B5 59.7(5) . . y
B2 B3 B5 108.1(7) . . y
B4 B3 B5 107.9(7) 3_665 . y
C2 B4 B2 105.3(7) . 3_665 y
C2 B4 B5 104.9(7) . . y
B2 B4 B5 60.7(6) 3_665 . y
C2 B4 B3 58.3(5) . 3_665 y
B2 B4 B3 60.7(5) 3_665 3_665 y
B5 B4 B3 108.9(7) . 3_665 y
C2 B4 B1 58.3(5) . . y
B2 B4 B1 108.6(7) 3_665 . y
B5 B4 B1 60.1(6) . . y
B3 B4 B1 107.5(7) 3_665 . y
C2 B5 B2 59.9(5) 3_665 3_665 y
C2 B5 B4 105.1(7) 3_665 . y
B2 B5 B4 58.8(5) 3_665 . y
C2 B5 B1 104.6(7) 3_665 . y
B2 B5 B1 107.5(7) 3_665 . y
B4 B5 B1 60.6(5) . . y
C2 B5 B3 58.6(5) 3_665 . y
B2 B5 B3 108.7(7) 3_665 . y
B4 B5 B3 108.6(6) . . y
B1 B5 B3 59.9(5) . . y
O1 C1 O2 122.8(7) . . y
O1 C1 C2 120.5(7) . . y
O2 C1 C2 116.7(7) . . y
C1 C2 B5 118.7(7) . 3_665 y
C1 C2 B3 118.3(7) . 3_665 y
B5 C2 B3 63.1(6) 3_665 3_665 y
C1 C2 B1 117.8(7) . . y
B5 C2 B1 113.7(7) 3_665 . y
B3 C2 B1 113.8(7) 3_665 . y
C1 C2 B4 118.3(7) . . y
B5 C2 B4 113.8(7) 3_665 . y
B3 C2 B4 62.1(6) 3_665 . y
B1 C2 B4 62.2(5) . . y
C1 C2 B2 118.5(7) . . y
B5 C2 B2 61.7(6) 3_665 . y
B3 C2 B2 113.8(7) 3_665 . y
B1 C2 B2 62.6(5) . . y
B4 C2 B2 113.5(6) . . y
N2 C3 N1 122.6(9) . . y
C9A C4A C5A 118.3(11) . . n
C9A C4A N1 118.2(11) . . n
C5A C4A N1 123.4(11) . . n
C6A C5A C4A 122.2(12) . . n
C5A C6A C7A 119.0(14) . . n
C8A C7A C6A 120.5(13) . . n
C8A C7A O3A 124.8(14) . . n
C6A C7A O3A 114.4(13) . . n
C7A C8A C9A 119.8(15) . . n
C4A C9A C8A 119.5(13) . . n
C10A O3A C7A 112.9(14) . . n
C9B C4B C5B 117.9(18) . . n
C9B C4B N1 127.5(19) . . n
C5B C4B N1 114.5(19) . . n
C6B C5B C4B 123.0(20) . . n
C5B C6B C7B 116.7(21) . . n
C8B C7B C6B 119.2(20) . . n
C8B C7B O3B 127.7(23) . . n
C6B C7B O3B 112.5(21) . . n
C7B C8B C9B 121.1(21) . . n
C4B C9B C8B 118.3(21) . . n
C10B O3B C7B 112.6(24) . . n
C12 C11 C16 117.4(9) . . n
C12 C11 N2 121.0(8) . . n
C16 C11 N2 121.6(8) . . n
C11 C12 C13 120.8(10) . . n
C12 C13 C14 118.3(11) . . n
C15 C14 O4 114.3(13) . . n
C15 C14 C13 120.6(10) . . n
O4 C14 C13 125.0(14) . . n
C16 C15 C14 119.1(11) . . n
C15 C16 C11 123.7(11) . . n
N4 C18 N3 119.7(7) . . y
C20 C19 C24 118.1(9) . . n
C20 C19 N3 120.5(8) . . n
C24 C19 N3 121.1(8) . . n
C21 C20 C19 122.0(10) . . n
C22 C21 C20 119.4(10) . . n
C21 C22 O5 124.6(10) . . n
C21 C22 C23 119.7(9) . . n
O5 C22 C23 115.6(9) . . n
C24 C23 C22 121.3(10) . . n
C23 C24 C19 119.3(10) . . n
C31 C26 C27 118.9(8) . . n
C31 C26 N4 119.0(8) . . n
C27 C26 N4 122.0(8) . . n
C28 C27 C26 120.1(8) . . n
C27 C28 C29 120.6(8) . . n
O6 C29 C28 116.8(8) . . n
O6 C29 C30 123.4(9) . . n
C28 C29 C30 119.7(8) . . n
C31 C30 C29 119.0(9) . . n
C26 C31 C30 121.6(9) . . n
N5 C33 N6 118.9(9) . . y
C35A C34A C39A 119.5(15) . . n
C35A C34A N5 118.3(14) . . n
C39A C34A N5 122.1(14) . . n
C34A C35A C36A 121.4(19) . . n
C37A C36A C35A 115.9(24) . . n
C38A C37A C36A 123.1(23) . . n
C38A C37A O7A 111.3(22) . . n
C36A C37A O7A 121.5(24) . . n
C37A C38A C39A 118.4(21) . . n
C34A C39A C38A 119.1(17) . . n
C40A O7A C37A 120.4(21) . . n
C35B C34B C39B 119.2(18) . . n
C35B C34B N5 126.5(17) . . n
C39B C34B N5 113.7(16) . . n
C34B C35B C36B 123.1(23) . . n
C37B C36B C35B 116.5(26) . . n
C38B C37B C36B 125.3(26) . . n
C38B C37B O7B 118.5(25) . . n
C36B C37B O7B 116.3(25) . . n
C37B C38B C39B 117.3(25) . . n
C34B C39B C38B 117.9(20) . . n
C40B O7B C37B 114.4(23) . . n
C42 C41 C46 118.0(8) . . n
C42 C41 N6 122.3(8) . . n
C46 C41 N6 119.7(8) . . n
C41 C42 C43 122.2(9) . . n
C42 C43 C44 117.9(9) . . n
C45 C44 O8 116.6(9) . . n
C45 C44 C43 120.2(9) . . n
O8 C44 C43 123.2(9) . . n
C44 C45 C46 120.9(9) . . n
C45 C46 C41 120.7(9) . . n
Cl4S C1S Cl2S 115.9(17) . . n
Cl4S C1S Cl1S 22.5(10) . . n
Cl2S C1S Cl1S 104.1(13) . . n
Cl4S C1S Cl3S 79.2(15) . . n
Cl2S C1S Cl3S 39.2(9) . . n
Cl1S C1S Cl3S 74.9(11) . . n
Cl4S Cl1S C1S 50.3(32) . . n
Cl3S Cl2S C1S 87.7(15) . . n
Cl2S Cl3S C1S 53.1(12) . . n
Cl1S Cl4S C1S 107.2(39) . . n
Cl7S C2S C3S 53.3(28) . . n
Cl7S C2S Cl5S 67.7(22) . . n
C3S C2S Cl5S 51.3(27) . . n
Cl7S C2S Cl8S 78.0(22) . . n
C3S C2S Cl8S 61.3(28) . . n
Cl5S C2S Cl8S 112.4(23) . . n
Cl7S C2S Cl6S 110.0(27) . . n
C3S C2S Cl6S 56.7(29) . . n
Cl5S C2S Cl6S 71.9(17) . . n
Cl8S C2S Cl6S 67.9(16) . . n
Cl7S C3S Cl8S 83.2(35) . . n
Cl7S C3S Cl5S 77.4(36) . . n
Cl8S C3S Cl5S 134.7(43) . . n
Cl7S C3S C2S 56.9(29) . . n
Cl8S C3S C2S 67.8(30) . . n
Cl5S C3S C2S 67.3(32) . . n
Cl7S C3S Cl6S 129.5(45) . . n
Cl8S C3S Cl6S 75.6(28) . . n
Cl5S C3S Cl6S 85.9(34) . . n
C2S C3S Cl6S 72.7(32) . . n
C3S Cl5S C2S 61.3(29) . . n
C3S Cl5S Cl7S 49.8(28) . . n
C2S Cl5S Cl7S 49.2(16) . . n
C3S Cl5S Cl6S 53.0(28) . . n
C2S Cl5S Cl6S 60.3(16) . . n
Cl7S Cl5S Cl6S 91.2(10) . . n
C3S Cl6S Cl5S 41.1(22) . . n
C3S Cl6S Cl8S 53.8(23) . . n
Cl5S Cl6S Cl8S 87.1(8) . . n
C3S Cl6S C2S 50.6(25) . . n
Cl5S Cl6S C2S 47.7(14) . . n
Cl8S Cl6S C2S 54.5(15) . . n
C3S Cl7S C2S 69.8(30) . . n
C3S Cl7S Cl5S 52.7(28) . . n
C2S Cl7S Cl5S 63.1(20) . . n
C3S Cl7S Cl8S 57.3(29) . . n
C2S Cl7S Cl8S 61.0(20) . . n
Cl5S Cl7S Cl8S 100.2(11) . . n
C3S Cl8S C2S 50.9(24) . . n
C3S Cl8S Cl7S 39.5(22) . . n
C2S Cl8S Cl7S 40.9(14) . . n
C3S Cl8S Cl6S 50.6(23) . . n
C2S Cl8S Cl6S 57.5(15) . . n
Cl7S Cl8S Cl6S 81.4(9) . . n
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
Mo1 Mo2 2.0883(9) . y
Mo1 N3 2.135(6) . y
Mo1 N5 2.148(8) . y
Mo1 O1 2.149(5) . y
Mo1 N1 2.170(7) . y
Mo2 N4 2.125(6) . y
Mo2 N6 2.130(6) . y
Mo2 O2 2.134(5) . y
Mo2 N2 2.143(6) . y
O1 C1 1.244(9) . y
O2 C1 1.298(9) . y
O4 C17 1.27(2) . n
O4 C14 1.401(13) . n
O5 C22 1.384(11) . n
O5 C25 1.400(15) . n
O6 C29 1.376(11) . n
O6 C32 1.431(13) . n
O8 C47 1.366(14) . n
O8 C44 1.376(11) . n
N1 C3 1.310(11) . y
N1 C4B 1.43(2) . y
N1 C4A 1.435(13) . y
N2 C3 1.301(11) . y
N2 C11 1.408(11) . y
N3 C18 1.329(10) . y
N3 C19 1.411(10) . y
N4 C18 1.292(10) . y
N4 C26 1.461(10) . y
N5 C33 1.321(12) . y
N5 C34A 1.41(2) . y
N5 C34B 1.51(2) . y
N6 C33 1.341(11) . y
N6 C41 1.420(11) . y
B1 C2 1.707(13) . y
B1 B5 1.766(13) . y
B1 B3 1.770(14) . y
B1 B4 1.775(14) . y
B1 B2 1.783(13) . y
B2 B4 1.723(14) 3_665 y
B2 C2 1.726(12) . y
B2 B5 1.757(14) 3_665 y
B2 B3 1.765(13) . y
B3 C2 1.704(13) 3_665 y
B3 B4 1.769(15) 3_665 y
B3 B5 1.780(14) . y
B4 C2 1.727(11) . y
B4 B2 1.723(14) 3_665 y
B4 B5 1.753(14) . y
B4 B3 1.769(15) 3_665 y
B5 C2 1.699(13) 3_665 y
B5 B2 1.757(14) 3_665 y
C1 C2 1.504(12) . y
C2 B5 1.699(13) 3_665 y
C2 B3 1.704(13) 3_665 y
C4A C9A 1.38(2) . n
C4A C5A 1.40(2) . n
C5A C6A 1.35(2) . n
C6A C7A 1.39(2) . n
C7A C8A 1.37(2) . n
C7A O3A 1.46(2) . n
C8A C9A 1.42(2) . n
O3A C10A 1.43(2) . n
C4B C9B 1.38(2) . n
C4B C5B 1.40(2) . n
C5B C6B 1.36(2) . n
C6B C7B 1.41(3) . n
C7B C8B 1.37(3) . n
C7B O3B 1.46(2) . n
C8B C9B 1.42(3) . n
O3B C10B 1.45(3) . n
C11 C12 1.366(13) . n
C11 C16 1.391(13) . n
C12 C13 1.386(13) . n
C13 C14 1.41(2) . n
C14 C15 1.35(2) . n
C15 C16 1.324(15) . n
C19 C20 1.377(13) . n
C19 C24 1.390(13) . n
C20 C21 1.370(14) . n
C21 C22 1.346(14) . n
C22 C23 1.386(15) . n
C23 C24 1.360(13) . n
C26 C31 1.360(13) . n
C26 C27 1.394(12) . n
C27 C28 1.372(12) . n
C28 C29 1.376(13) . n
C29 C30 1.385(13) . n
C30 C31 1.385(13) . n
C34A C35A 1.36(2) . n
C34A C39A 1.39(2) . n
C35A C36A 1.42(2) . n
C36A C37A 1.36(4) . n
C37A C38A 1.35(3) . n
C37A O7A 1.47(3) . n
C38A C39A 1.41(2) . n
O7A C40A 1.37(3) . n
C34B C35B 1.35(2) . n
C34B C39B 1.39(2) . n
C35B C36B 1.38(3) . n
C36B C37B 1.37(4) . n
C37B C38B 1.31(4) . n
C37B O7B 1.46(3) . n
C38B C39B 1.47(3) . n
O7B C40B 1.45(3) . n
C41 C42 1.366(13) . n
C41 C46 1.391(12) . n
C42 C43 1.380(13) . n
C43 C44 1.400(13) . n
C44 C45 1.352(13) . n
C45 C46 1.360(12) . n
C1S Cl4S 1.61(4) . n
C1S Cl2S 1.80(3) . n
C1S Cl1S 2.00(3) . n
C1S Cl3S 2.25(3) . n
Cl1S Cl4S 0.80(2) . n
Cl2S Cl3S 1.43(3) . n
C2S Cl7S 1.40(4) . n
C2S C3S 1.56(7) . n
C2S Cl5S 1.64(4) . n
C2S Cl8S 1.86(5) . n
C2S Cl6S 1.93(4) . n
C3S Cl7S 1.34(7) . n
C3S Cl8S 1.77(6) . n
C3S Cl5S 1.39(6) . n
C3S Cl6S 1.69(7) . n
Cl5S Cl7S 1.71(2) . n
Cl5S Cl6S 2.11(2) . n
Cl6S Cl8S 2.12(3) . n
Cl7S Cl8S 2.08(2) . n
