#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319369.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_4319369
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 (H) C (H) C O2)
 . (C H2 Cl2)1.75
;
_chemical_formula_structural
;
 [Mo2(DAniF)3]2(mu-O2CC(H)C(H)CO2).1.75(CH2Cl2)
;
_chemical_formula_sum            'C95.75 H95.5 Cl3.5 Mo4 N12 O16'
_chemical_formula_weight         2178.18
_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                 99.410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4580(10)
_cell_length_b                   34.382(2)
_cell_length_c                   27.2570(10)
_cell_measurement_reflns_used    242
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.1
_cell_volume                     9668.8(12)
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32809
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_F_000             4438
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.128
_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1161
_refine_ls_number_reflns         12320
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.176
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_obs          0.0659
_refine_ls_shift/esd_max         0.931
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0501P)²+73.8192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1783
_refine_ls_wR_factor_obs         0.1500
_reflns_number_observed          10206
_reflns_number_total             12391
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000934o_03.cif
_cod_data_source_block
'[Mo2(DAniF)3]2(mu-O2CC(H)C(H)CO2).1.75(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 (98 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 (161
time).

'_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 (51 time).

'_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
(122 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^)+(0.0501P)^2^+73.8192P] 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^)+(0.0501P)^2^+73.8192P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        9668.8(11)
_cod_original_formula_sum        'C95.75 H95.50 Cl3.50 Mo4 N12 O16'
_cod_database_code               4319369
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 0.43349(4) 0.545243(11) 0.273203(13) 0.03291(10) Uani 1 d . .
Mo2 Mo 0.48482(4) 0.545305(11) 0.202400(13) 0.03227(10) Uani 1 d . .
Mo3 Mo 0.84504(4) 0.759233(12) 0.41056(2) 0.04228(12) Uani 1 d . .
Mo4 Mo 0.88059(4) 0.773817(12) 0.339694(15) 0.03979(11) Uani 1 d . .
O1 O 0.5239(3) 0.59992(9) 0.29069(10) 0.0400(9) Uani 1 d . .
O2 O 0.5857(3) 0.59938(8) 0.21613(10) 0.0372(8) Uani 1 d . .
O3 O 0.7369(3) 0.70895(9) 0.38333(11) 0.0472(9) Uani 1 d . .
O4 O 0.7731(3) 0.72377(9) 0.30711(11) 0.0439(9) Uani 1 d . .
O5 O 0.6880(5) 0.48858(14) 0.50918(13) 0.084(2) Uani 1 d . .
O6 O 1.0520(3) 0.48988(12) 0.11182(14) 0.0668(12) Uani 1 d . .
O7 O 0.0508(4) 0.43228(15) 0.40094(14) 0.089(2) Uani 1 d . .
O8 O 0.3613(4) 0.41800(10) -0.00183(11) 0.0556(11) Uani 1 d . .
O9 O -0.0871(4) 0.62643(12) 0.37322(14) 0.0705(12) Uani 1 d . .
O10 O 0.2161(4) 0.60311(12) -0.03262(12) 0.0682(12) Uani 1 d . .
O11 O 0.3094(4) 0.7568(2) 0.5299(2) 0.105(2) Uani 1 d . .
O12 O 0.4771(5) 0.85136(14) 0.1318(2) 0.101(2) Uani 1 d . .
O14 O 1.2550(3) 0.92013(10) 0.25175(14) 0.0644(12) Uani 1 d . .
N1 N 0.6155(3) 0.52025(11) 0.30617(13) 0.0378(11) Uani 1 d . .
N2 N 0.6686(3) 0.51827(11) 0.22780(13) 0.0378(10) Uani 1 d . .
N3 N 0.3393(3) 0.49010(11) 0.26251(13) 0.0374(10) Uani 1 d . .
N4 N 0.3875(3) 0.49099(10) 0.18296(12) 0.0347(10) Uani 1 d . .
N5 N 0.2550(3) 0.57640(11) 0.24880(13) 0.0370(10) Uani 1 d . .
N6 N 0.3178(3) 0.57862(11) 0.17228(13) 0.0368(10) Uani 1 d . .
N7 N 0.6598(4) 0.78788(12) 0.39954(15) 0.0501(12) Uani 1 d . .
N8 N 0.7014(4) 0.80528(11) 0.32294(14) 0.0440(11) Uani 1 d . .
N9 N 0.9433(4) 0.80900(11) 0.44312(14) 0.0450(12) Uani 1 d . .
N10 N 0.9899(4) 0.82376(11) 0.36627(13) 0.0407(11) Uani 1 d . .
N11 N 1.0131(4) 0.72176(12) 0.4238(2) 0.0509(13) Uani 1 d . .
N12 N 1.0491(4) 0.73734(12) 0.3457(2) 0.0526(13) Uani 1 d . .
C1 C 0.5850(4) 0.61480(13) 0.2584(2) 0.0385(13) Uani 1 d . .
C2 C 0.7257(5) 0.70227(14) 0.3370(2) 0.0425(14) Uani 1 d . .
C3 C 0.6565(5) 0.65141(14) 0.2719(2) 0.0461(14) Uani 1 d . .
H3A H 0.7026(5) 0.66382(14) 0.2495(2) 0.055 Uiso 1 calc R .
C4 C 0.6534(5) 0.66664(14) 0.3182(2) 0.0488(15) Uani 1 d . .
H4A H 0.6033(5) 0.65396(14) 0.3390(2) 0.059 Uiso 1 calc R .
C5 C 0.7003(4) 0.51241(13) 0.2763(2) 0.0364(12) Uani 1 d . .
H5A H 0.7828(4) 0.50271(13) 0.2895(2) 0.044 Uiso 1 calc R .
C6 C 0.6467(4) 0.51157(13) 0.35722(15) 0.0364(12) Uani 1 d . .
C7 C 0.7107(5) 0.4786(2) 0.3762(2) 0.055(2) Uani 1 d . .
H7A H 0.7425(5) 0.4613(2) 0.3544(2) 0.066 Uiso 1 calc R .
C8 C 0.7299(6) 0.4701(2) 0.4268(2) 0.065(2) Uani 1 d . .
H8A H 0.7774(6) 0.4481(2) 0.4392(2) 0.078 Uiso 1 calc R .
C9 C 0.6777(5) 0.4948(2) 0.4584(2) 0.060(2) Uani 1 d . .
C10 C 0.6142(5) 0.5277(2) 0.4406(2) 0.058(2) Uani 1 d . .
H10A H 0.5798(5) 0.5446(2) 0.4624(2) 0.069 Uiso 1 calc R .
C11 C 0.6006(5) 0.53630(15) 0.3911(2) 0.0453(14) Uani 1 d . .
H11A H 0.5589(5) 0.55953(15) 0.3795(2) 0.054 Uiso 1 calc R .
C12 C 0.7362(9) 0.4527(2) 0.5281(2) 0.115(3) Uani 1 d . .
H12A H 0.7382(9) 0.4522(2) 0.5638(2) 0.172 Uiso 1 calc R .
H12B H 0.8233(9) 0.4491(2) 0.5210(2) 0.172 Uiso 1 calc R .
H12C H 0.6807(9) 0.4320(2) 0.5127(2) 0.172 Uiso 1 calc R .
C13 C 0.7656(4) 0.51247(13) 0.1975(2) 0.0355(12) Uani 1 d . .
C14 C 0.8946(4) 0.52364(13) 0.2116(2) 0.0424(14) Uani 1 d . .
H14A H 0.9192(4) 0.53660(13) 0.2420(2) 0.051 Uiso 1 calc R .
C15 C 0.9868(5) 0.51622(14) 0.1821(2) 0.0458(14) Uani 1 d . .
H15A H 1.0732(5) 0.52403(14) 0.1924(2) 0.055 Uiso 1 calc R .
C16 C 0.9511(4) 0.49700(15) 0.1368(2) 0.0459(14) Uani 1 d . .
C17 C 0.8241(4) 0.48715(14) 0.1209(2) 0.0414(13) Uani 1 d . .
H17A H 0.7991(4) 0.47547(14) 0.0896(2) 0.050 Uiso 1 calc R .
C18 C 0.7325(4) 0.49463(14) 0.1515(2) 0.0421(13) Uani 1 d . .
H18A H 0.6458(4) 0.48740(14) 0.1406(2) 0.051 Uiso 1 calc R .
C19 C 1.0213(6) 0.4704(2) 0.0660(2) 0.075(2) Uani 1 d . .
H19A H 1.0994(6) 0.4669(2) 0.0516(2) 0.113 Uiso 1 calc R .
H19B H 0.9592(6) 0.4856(2) 0.0436(2) 0.113 Uiso 1 calc R .
H19C H 0.9842(6) 0.4452(2) 0.0713(2) 0.113 Uiso 1 calc R .
C20 C 0.3323(4) 0.47428(13) 0.2178(2) 0.0380(13) Uani 1 d . .
H20A H 0.2872(4) 0.45076(13) 0.2108(2) 0.046 Uiso 1 calc R .
C21 C 0.2691(4) 0.47333(12) 0.2975(2) 0.0359(12) Uani 1 d . .
C22 C 0.1463(5) 0.4575(2) 0.2838(2) 0.054(2) Uani 1 d . .
H22A H 0.1101(5) 0.4558(2) 0.2499(2) 0.065 Uiso 1 calc R .
C23 C 0.0767(5) 0.4441(2) 0.3195(2) 0.063(2) Uani 1 d . .
H23A H -0.0069(5) 0.4337(2) 0.3098(2) 0.076 Uiso 1 calc R .
C24 C 0.1303(5) 0.4459(2) 0.3694(2) 0.063(2) Uani 1 d . .
C25 C 0.2515(5) 0.4615(2) 0.3840(2) 0.057(2) Uani 1 d . .
H25A H 0.2876(5) 0.4633(2) 0.4179(2) 0.068 Uiso 1 calc R .
C26 C 0.3192(5) 0.47438(14) 0.3473(2) 0.0459(14) Uani 1 d . .
H26A H 0.4033(5) 0.48430(14) 0.3570(2) 0.055 Uiso 1 calc R .
C27 C 0.1014(7) 0.4315(3) 0.4523(2) 0.111(3) Uani 1 d . .
H27A H 0.0364(7) 0.4214(3) 0.4705(2) 0.167 Uiso 1 calc R .
H27B H 0.1251(7) 0.4577(3) 0.4636(2) 0.167 Uiso 1 calc R .
H27C H 0.1775(7) 0.4150(3) 0.4580(2) 0.167 Uiso 1 calc R .
C28 C 0.3808(4) 0.47191(12) 0.1362(2) 0.0319(12) Uani 1 d . .
C29 C 0.3765(5) 0.43151(15) 0.1307(2) 0.0477(15) Uani 1 d . .
H29A H 0.3790(5) 0.41558(15) 0.1589(2) 0.057 Uiso 1 calc R .
C30 C 0.3687(5) 0.41479(14) 0.0844(2) 0.0476(15) Uani 1 d . .
H30A H 0.3640(5) 0.38758(14) 0.0813(2) 0.057 Uiso 1 calc R .
C31 C 0.3677(4) 0.43750(14) 0.0422(2) 0.0413(13) Uani 1 d . .
C32 C 0.3713(4) 0.47718(14) 0.0475(2) 0.0413(13) Uani 1 d . .
H32A H 0.3695(4) 0.49304(14) 0.0193(2) 0.050 Uiso 1 calc R .
C33 C 0.3774(4) 0.49416(13) 0.0940(2) 0.0394(13) Uani 1 d . .
H33A H 0.3792(4) 0.52141(13) 0.0968(2) 0.047 Uiso 1 calc R .
C34 C 0.3438(6) 0.4417(2) -0.0462(2) 0.065(2) Uani 1 d . .
H34A H 0.3406(6) 0.4251(2) -0.0752(2) 0.097 Uiso 1 calc R .
H34B H 0.4157(6) 0.4597(2) -0.0447(2) 0.097 Uiso 1 calc R .
H34C H 0.2634(6) 0.4562(2) -0.0485(2) 0.097 Uiso 1 calc R .
C35 C 0.2354(4) 0.58795(12) 0.2018(2) 0.0365(13) Uani 1 d . .
H35A H 0.1619(4) 0.60293(12) 0.1895(2) 0.044 Uiso 1 calc R .
C36 C 0.1669(4) 0.58925(13) 0.2805(2) 0.0389(13) Uani 1 d . .
C37 C 0.1398(5) 0.5653(2) 0.3170(2) 0.053(2) Uani 1 d . .
H37A H 0.1787(5) 0.5406(2) 0.3208(2) 0.063 Uiso 1 calc R .
C38 C 0.0547(5) 0.5767(2) 0.3491(2) 0.053(2) Uani 1 d . .
H38A H 0.0380(5) 0.5599(2) 0.3745(2) 0.063 Uiso 1 calc R .
C39 C -0.0035(5) 0.6120(2) 0.3435(2) 0.0507(15) Uani 1 d . .
C40 C 0.0216(5) 0.6364(2) 0.3063(2) 0.058(2) Uani 1 d . .
H40A H -0.0193(5) 0.6608(2) 0.3020(2) 0.070 Uiso 1 calc R .
C41 C 0.1057(5) 0.62534(14) 0.2753(2) 0.053(2) Uani 1 d . .
H41A H 0.1224(5) 0.64236(14) 0.2501(2) 0.063 Uiso 1 calc R .
C42 C -0.1145(6) 0.6034(2) 0.4126(2) 0.086(2) Uani 1 d . .
H42A H -0.1741(6) 0.6171(2) 0.4303(2) 0.128 Uiso 1 calc R .
H42B H -0.0348(6) 0.5980(2) 0.4352(2) 0.128 Uiso 1 calc R .
H42C H -0.1536(6) 0.5791(2) 0.3996(2) 0.128 Uiso 1 calc R .
C43 C 0.2884(4) 0.58827(13) 0.1204(2) 0.0378(13) Uani 1 d . .
C44 C 0.3841(5) 0.60313(14) 0.0970(2) 0.0447(14) Uani 1 d . .
H44A H 0.4649(5) 0.60942(14) 0.1160(2) 0.054 Uiso 1 calc R .
C45 C 0.3642(5) 0.6091(2) 0.0460(2) 0.051(2) Uani 1 d . .
H45A H 0.4307(5) 0.6195(2) 0.0305(2) 0.062 Uiso 1 calc R .
C46 C 0.2452(5) 0.5996(2) 0.0178(2) 0.053(2) Uani 1 d . .
C47 C 0.1476(5) 0.5863(2) 0.0416(2) 0.055(2) Uani 1 d . .
H47A H 0.0654(5) 0.5815(2) 0.0229(2) 0.066 Uiso 1 calc R .
C48 C 0.1671(5) 0.57999(14) 0.0920(2) 0.0466(14) Uani 1 d . .
H48A H 0.0997(5) 0.57019(14) 0.1074(2) 0.056 Uiso 1 calc R .
C49 C 0.3169(6) 0.6131(3) -0.0591(2) 0.099(3) Uani 1 d . .
H49A H 0.2827(6) 0.6146(3) -0.0943(2) 0.149 Uiso 1 calc R .
H49B H 0.3842(6) 0.5934(3) -0.0535(2) 0.149 Uiso 1 calc R .
H49C H 0.3530(6) 0.6381(3) -0.0476(2) 0.149 Uiso 1 calc R .
C50 C 0.6227(5) 0.80407(15) 0.3555(2) 0.050(2) Uani 1 d . .
H50A H 0.5392(5) 0.81477(15) 0.3475(2) 0.061 Uiso 1 calc R .
C51 C 0.5684(5) 0.78253(15) 0.4327(2) 0.0480(15) Uani 1 d . .
C52 C 0.4360(6) 0.7815(2) 0.4173(2) 0.079(2) Uani 1 d . .
H52A H 0.4019(6) 0.7863(2) 0.3837(2) 0.095 Uiso 1 calc R .
C53 C 0.3532(6) 0.7736(2) 0.4505(3) 0.092(3) Uani 1 d . .
H53A H 0.2632(6) 0.7736(2) 0.4395(3) 0.111 Uiso 1 calc R .
C54 C 0.4009(6) 0.7657(2) 0.5000(2) 0.079(2) Uani 1 d . .
C55 C 0.5289(7) 0.7654(3) 0.5141(2) 0.107(3) Uani 1 d . .
H55A H 0.5629(7) 0.7589(3) 0.5471(2) 0.128 Uiso 1 calc R .
C56 C 0.6150(6) 0.7746(3) 0.4811(2) 0.102(3) Uani 1 d . .
H56A H 0.7048(6) 0.7751(3) 0.4926(2) 0.122 Uiso 1 calc R .
C57 C 0.3535(8) 0.7402(3) 0.5768(3) 0.123(4) Uani 1 d . .
H57A H 0.2804(8) 0.7356(3) 0.5938(3) 0.185 Uiso 1 calc R .
H57B H 0.4141(8) 0.7578(3) 0.5964(3) 0.185 Uiso 1 calc R .
H57C H 0.3964(8) 0.7157(3) 0.5725(3) 0.185 Uiso 1 calc R .
C58 C 0.6477(5) 0.81815(15) 0.2743(2) 0.0484(15) Uani 1 d . .
C59 C 0.5372(5) 0.8011(2) 0.2485(2) 0.067(2) Uani 1 d . .
H59A H 0.4979(5) 0.7809(2) 0.2640(2) 0.080 Uiso 1 calc R .
C60 C 0.4819(6) 0.8120(2) 0.2013(2) 0.067(2) Uani 1 d . .
H60A H 0.4076(6) 0.7994(2) 0.1846(2) 0.080 Uiso 1 calc R .
C61 C 0.5385(6) 0.8420(2) 0.1795(2) 0.067(2) Uani 1 d . .
C62 C 0.6509(6) 0.8598(2) 0.2032(2) 0.070(2) Uani 1 d . .
H62A H 0.6908(6) 0.8796(2) 0.1874(2) 0.083 Uiso 1 calc R .
C63 C 0.7039(6) 0.8474(2) 0.2518(2) 0.062(2) Uani 1 d . .
H63A H 0.7789(6) 0.8595(2) 0.2688(2) 0.075 Uiso 1 calc R .
C64 C 0.5157(9) 0.8844(2) 0.1100(3) 0.117(3) Uani 1 d . .
H64A H 0.4652(9) 0.8874(2) 0.0771(3) 0.175 Uiso 1 calc R .
H64B H 0.6069(9) 0.8824(2) 0.1075(3) 0.175 Uiso 1 calc R .
H64C H 0.5022(9) 0.9069(2) 0.1301(3) 0.175 Uiso 1 calc R .
C65 C 0.9962(5) 0.83236(14) 0.4139(2) 0.0468(15) Uani 1 d . .
H65A H 1.0385(5) 0.85514(14) 0.4269(2) 0.056 Uiso 1 calc R .
C66A C 0.9546(6) 0.8217(2) 0.4934(2) 0.0412(12) Uiso 0.658(4) d PD 1
C67A C 0.8731(7) 0.8493(2) 0.5054(2) 0.050(2) Uiso 0.658(4) d PD 1
H67A H 0.8163(7) 0.8616(2) 0.4798(2) 0.060 Uiso 0.658(4) calc PR 1
C68A C 0.8703(7) 0.8602(2) 0.5550(2) 0.058(2) Uiso 0.658(4) d PD 1
H68A H 0.8105(7) 0.8790(2) 0.5619(2) 0.070 Uiso 0.658(4) calc PR 1
C69A C 0.9513(7) 0.8442(2) 0.5920(2) 0.0495(15) Uiso 0.658(4) d PD 1
C70A C 1.0495(7) 0.8222(2) 0.5804(3) 0.060(2) Uiso 0.658(4) d PD 1
H70A H 1.1188(7) 0.8154(2) 0.6054(3) 0.072 Uiso 0.658(4) calc PR 1
C71A C 1.0492(7) 0.8095(2) 0.5312(3) 0.054(2) Uiso 0.658(4) d PD 1
H71A H 1.1143(7) 0.7925(2) 0.5242(3) 0.065 Uiso 0.658(4) calc PR 1
C72A C 0.8701(8) 0.8805(3) 0.6549(3) 0.071(2) Uiso 0.658(4) d PD 1
H72A H 0.8887(8) 0.8854(3) 0.6904(3) 0.106 Uiso 0.658(4) calc PR 1
H72B H 0.7842(8) 0.8693(3) 0.6464(3) 0.106 Uiso 0.658(4) calc PR 1
H72C H 0.8737(8) 0.9048(3) 0.6370(3) 0.106 Uiso 0.658(4) calc PR 1
O13A O 0.9625(5) 0.85445(15) 0.6416(2) 0.0567(15) Uani 0.658(4) d PD 1
C66B C 0.9329(11) 0.8184(4) 0.4960(4) 0.0412(12) Uiso 0.342(4) d PD 2
C67B C 0.8335(11) 0.8375(4) 0.5117(4) 0.050(2) Uiso 0.342(4) d PD 2
H67B H 0.7599(11) 0.8443(4) 0.4886(4) 0.060 Uiso 0.342(4) calc PR 2
C68B C 0.8401(11) 0.8471(4) 0.5621(4) 0.058(2) Uiso 0.342(4) d PD 2
H68B H 0.7755(11) 0.8628(4) 0.5722(4) 0.070 Uiso 0.342(4) calc PR 2
C69B C 0.9372(11) 0.8340(4) 0.5954(3) 0.0495(15) Uiso 0.342(4) d PD 2
C70B C 1.0169(12) 0.8065(4) 0.5820(4) 0.060(2) Uiso 0.342(4) d PD 2
H70B H 1.0778(12) 0.7942(4) 0.6063(4) 0.072 Uiso 0.342(4) calc PR 2
C71B C 1.0082(12) 0.7962(4) 0.5311(4) 0.054(2) Uiso 0.342(4) d PD 2
H71B H 1.0535(12) 0.7746(4) 0.5217(4) 0.065 Uiso 0.342(4) calc PR 2
C72B C 0.8536(13) 0.8663(4) 0.6604(5) 0.071(2) Uiso 0.342(4) d PD 2
H72D H 0.8684(13) 0.8689(4) 0.6963(5) 0.106 Uiso 0.342(4) calc PR 2
H72E H 0.7673(13) 0.8561(4) 0.6493(5) 0.106 Uiso 0.342(4) calc PR 2
H72F H 0.8615(13) 0.8916(4) 0.6454(5) 0.106 Uiso 0.342(4) calc PR 2
O13B O 0.9469(10) 0.8406(3) 0.6460(3) 0.0567(15) Uani 0.342(4) d PD 2
C73 C 1.0575(4) 0.84809(13) 0.3367(2) 0.0394(13) Uani 1 d . .
C74 C 1.0296(5) 0.88715(14) 0.3304(2) 0.0476(15) Uani 1 d . .
H74A H 0.9631(5) 0.89810(14) 0.3453(2) 0.057 Uiso 1 calc R .
C75 C 1.0974(5) 0.91018(14) 0.3028(2) 0.050(2) Uani 1 d . .
H75A H 1.0781(5) 0.93686(14) 0.2997(2) 0.060 Uiso 1 calc R .
C76 C 1.1936(5) 0.89486(14) 0.2793(2) 0.0491(15) Uani 1 d . .
C77 C 1.2221(6) 0.8562(2) 0.2853(2) 0.062(2) Uani 1 d . .
H77A H 1.2883(6) 0.8453(2) 0.2701(2) 0.075 Uiso 1 calc R .
C78 C 1.1535(5) 0.83300(15) 0.3137(2) 0.058(2) Uani 1 d . .
H78A H 1.1735(5) 0.80639(15) 0.3172(2) 0.069 Uiso 1 calc R .
C79 C 1.3763(5) 0.9108(2) 0.2423(3) 0.079(2) Uani 1 d . .
H79A H 1.4069(5) 0.9313(2) 0.2226(3) 0.119 Uiso 1 calc R .
H79B H 1.3723(5) 0.8865(2) 0.2241(3) 0.119 Uiso 1 calc R .
H79C H 1.4353(5) 0.9081(2) 0.2735(3) 0.119 Uiso 1 calc R .
C80 C 1.0783(5) 0.7170(2) 0.3864(2) 0.058(2) Uani 1 d . .
H80A H 1.1463(5) 0.6989(2) 0.3893(2) 0.070 Uiso 1 calc R .
C81A C 1.0478(8) 0.6982(3) 0.4655(3) 0.0563(14) Uiso 0.556(5) d PD 1
C82A C 0.9683(9) 0.6950(3) 0.4996(3) 0.080(3) Uiso 0.556(5) d PD 1
H82A H 0.8844(9) 0.7056(3) 0.4932(3) 0.097 Uiso 0.556(5) calc PR 1
C83A C 1.0134(10) 0.6747(3) 0.5472(4) 0.101(3) Uiso 0.556(5) d PD 1
H83A H 0.9678(10) 0.6772(3) 0.5740(4) 0.121 Uiso 0.556(5) calc PR 1
C84A C 1.1161(9) 0.6534(3) 0.5513(3) 0.066(2) Uiso 0.556(5) d PD 1
C85A C 1.1620(10) 0.6453(3) 0.5103(3) 0.089(3) Uiso 0.556(5) d PD 1
H85A H 1.2181(10) 0.6240(3) 0.5101(3) 0.107 Uiso 0.556(5) calc PR 1
C86A C 1.1305(9) 0.6671(3) 0.4677(3) 0.070(2) Uiso 0.556(5) d PD 1
H86A H 1.1665(9) 0.6605(3) 0.4394(3) 0.084 Uiso 0.556(5) calc PR 1
C87A C 1.1272(12) 0.6426(4) 0.6400(4) 0.092(3) Uiso 0.556(5) d PD 1
H87A H 1.1661(12) 0.6251(4) 0.6662(4) 0.139 Uiso 0.556(5) calc PR 1
H87B H 1.0336(12) 0.6416(4) 0.6373(4) 0.139 Uiso 0.556(5) calc PR 1
H87C H 1.1570(12) 0.6689(4) 0.6480(4) 0.139 Uiso 0.556(5) calc PR 1
O15A O 1.1641(9) 0.6309(3) 0.5932(3) 0.112(2) Uani 0.556(5) d PD 1
C81B C 1.0475(10) 0.6992(3) 0.4686(3) 0.0563(14) Uiso 0.444(5) d PD 2
C82B C 1.0041(12) 0.7122(4) 0.5094(4) 0.080(3) Uiso 0.444(5) d PD 2
H82B H 0.9575(12) 0.7357(4) 0.5079(4) 0.097 Uiso 0.444(5) calc PR 2
C83B C 1.0286(12) 0.6904(4) 0.5560(4) 0.101(3) Uiso 0.444(5) d PD 2
H83B H 0.9817(12) 0.6965(4) 0.5816(4) 0.121 Uiso 0.444(5) calc PR 2
C84B C 1.1117(10) 0.6637(3) 0.5623(3) 0.066(2) Uiso 0.444(5) d PD 2
C85B C 1.1866(12) 0.6596(4) 0.5270(4) 0.089(3) Uiso 0.444(5) d PD 2
H85B H 1.2564(12) 0.6420(4) 0.5324(4) 0.107 Uiso 0.444(5) calc PR 2
C86B C 1.1642(10) 0.6805(4) 0.4828(4) 0.070(2) Uiso 0.444(5) d PD 2
H86B H 1.2287(10) 0.6819(4) 0.4626(4) 0.084 Uiso 0.444(5) calc PR 2
C87B C 1.0619(14) 0.6508(5) 0.6442(4) 0.092(3) Uiso 0.444(5) d PD 2
H87D H 1.0895(14) 0.6351(5) 0.6736(4) 0.139 Uiso 0.444(5) calc PR 2
H87E H 0.9723(14) 0.6449(5) 0.6308(4) 0.139 Uiso 0.444(5) calc PR 2
H87F H 1.0695(14) 0.6782(5) 0.6530(4) 0.139 Uiso 0.444(5) calc PR 2
O15B O 1.1448(11) 0.6421(3) 0.6064(3) 0.112(2) Uani 0.444(5) d PD 2
C88 C 1.1200(5) 0.7312(2) 0.3058(2) 0.058(2) Uani 1 d . .
C89 C 1.0601(7) 0.7370(2) 0.2577(2) 0.079(2) Uani 1 d . .
H89A H 0.9729(7) 0.7449(2) 0.2523(2) 0.095 Uiso 1 calc R .
C90 C 1.1203(7) 0.7318(2) 0.2170(3) 0.091(2) Uani 1 d . .
H90A H 1.0748(7) 0.7365(2) 0.1848(3) 0.109 Uiso 1 calc R .
C91 C 1.2455(7) 0.7200(2) 0.2234(2) 0.078(2) Uani 1 d . .
C92 C 1.3100(6) 0.7152(2) 0.2708(2) 0.076(2) Uani 1 d . .
H92A H 1.3978(6) 0.7079(2) 0.2758(2) 0.092 Uiso 1 calc R .
C93 C 1.2489(6) 0.7208(2) 0.3118(3) 0.074(2) Uani 1 d . .
H93A H 1.2959(6) 0.7174(2) 0.3440(3) 0.089 Uiso 1 calc R .
C94A C 1.4082(9) 0.6913(3) 0.1845(4) 0.097(3) Uiso 0.743(7) d PD 1
H94A H 1.4376(9) 0.6883(3) 0.1527(4) 0.145 Uiso 0.743(7) calc PR 1
H94B H 1.3898(9) 0.6660(3) 0.1972(4) 0.145 Uiso 0.743(7) calc PR 1
H94C H 1.4753(9) 0.7040(3) 0.2078(4) 0.145 Uiso 0.743(7) calc PR 1
O16A O 1.2908(5) 0.7150(2) 0.1779(2) 0.083(2) Uani 0.743(7) d PD 1
C94B C 1.3284(30) 0.6816(5) 0.1685(9) 0.097(3) Uiso 0.257(7) d PD 2
H94D H 1.3946(30) 0.6789(5) 0.1476(9) 0.145 Uiso 0.257(7) calc PR 2
H94E H 1.2434(30) 0.6806(5) 0.1480(9) 0.145 Uiso 0.257(7) calc PR 2
H94F H 1.3366(30) 0.6607(5) 0.1926(9) 0.145 Uiso 0.257(7) calc PR 2
O16B O 1.3444(17) 0.7191(5) 0.1945(7) 0.083(2) Uani 0.257(7) d PD 2
C1S C 0.5087(10) 0.8284(3) -0.0569(4) 0.100(3) Uiso 0.711(3) d PD 1
Cl1S Cl 0.5851(5) 0.85684(15) -0.0094(2) 0.181(2) Uiso 0.711(3) d PD 1
Cl2S Cl 0.4018(3) 0.86068(9) -0.09951(11) 0.1067(9) Uiso 0.711(3) d PD 1
C1S' C 0.5929(16) 0.8742(5) -0.0365(7) 0.100(3) Uiso 0.289(3) d PD 2
Cl3S Cl 0.6537(10) 0.8384(3) 0.0027(4) 0.168(3) Uiso 0.289(3) d PD 2
Cl4S Cl 0.4531(10) 0.8587(3) -0.0749(4) 0.168(3) Uiso 0.289(3) d PD 2
C2S C 0.8177(17) 0.7551(4) 0.1244(7) 0.157(8) Uiso 0.415(3) d PD 1
Cl5S Cl 0.7481(8) 0.7269(2) 0.1629(3) 0.1613(15) Uiso 0.415(3) d PD 1
Cl6S Cl 0.7415(7) 0.7982(2) 0.1079(3) 0.1613(15) Uiso 0.415(3) d PD 1
C2S' C 0.7839(17) 0.7299(4) 0.1322(9) 0.157(8) Uiso 0.335(3) d PD 2
Cl7S Cl 0.6613(9) 0.7040(2) 0.1434(4) 0.1613(15) Uiso 0.335(3) d PD 2
Cl8S Cl 0.7994(9) 0.7764(2) 0.1573(4) 0.1613(15) Uiso 0.335(3) d PD 2
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'
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 O1 91.96(8) . . y
Mo2 Mo1 N3 93.29(10) . . y
O1 Mo1 N3 174.73(12) . . y
Mo2 Mo1 N1 92.46(10) . . y
O1 Mo1 N1 85.91(13) . . y
N3 Mo1 N1 93.41(14) . . y
Mo2 Mo1 N5 93.14(9) . . y
O1 Mo1 N5 87.75(13) . . y
N3 Mo1 N5 92.42(14) . . y
N1 Mo1 N5 171.67(13) . . y
Mo1 Mo2 N6 92.19(10) . . y
Mo1 Mo2 O2 91.90(8) . . y
N6 Mo2 O2 87.14(12) . . y
Mo1 Mo2 N2 93.07(10) . . y
N6 Mo2 N2 171.46(14) . . y
O2 Mo2 N2 85.97(13) . . y
Mo1 Mo2 N4 92.53(9) . . y
N6 Mo2 N4 92.68(13) . . y
O2 Mo2 N4 175.57(12) . . y
N2 Mo2 N4 93.79(14) . . y
Mo4 Mo3 N9 92.65(11) . . y
Mo4 Mo3 O3 92.13(9) . . y
N9 Mo3 O3 174.83(14) . . y
Mo4 Mo3 N7 93.06(11) . . y
N9 Mo3 N7 93.0(2) . . y
O3 Mo3 N7 84.75(14) . . y
Mo4 Mo3 N11 91.99(12) . . y
N9 Mo3 N11 94.9(2) . . y
O3 Mo3 N11 86.86(14) . . y
N7 Mo3 N11 170.4(2) . . y
Mo3 Mo4 N10 92.63(10) . . y
Mo3 Mo4 N8 92.09(11) . . y
N10 Mo4 N8 93.87(14) . . y
Mo3 Mo4 N12 93.26(12) . . y
N10 Mo4 N12 93.28(15) . . y
N8 Mo4 N12 170.87(15) . . y
Mo3 Mo4 O4 91.69(8) . . y
N10 Mo4 O4 175.66(13) . . y
N8 Mo4 O4 86.36(13) . . y
N12 Mo4 O4 86.09(14) . . y
C1 O1 Mo1 117.1(3) . . y
C1 O2 Mo2 116.4(3) . . y
C2 O3 Mo3 116.8(3) . . y
C2 O4 Mo4 115.7(3) . . y
C9 O5 C12 118.0(5) . . n
C16 O6 C19 116.4(4) . . n
C24 O7 C27 117.3(5) . . n
C31 O8 C34 116.1(4) . . n
C39 O9 C42 118.4(5) . . n
C46 O10 C49 118.3(4) . . n
C54 O11 C57 117.9(5) . . n
C64 O12 C61 118.3(5) . . n
C79 O14 C76 118.9(4) . . n
C5 N1 C6 119.5(4) . . y
C5 N1 Mo1 117.4(3) . . y
C6 N1 Mo1 123.0(3) . . y
C5 N2 C13 118.1(4) . . y
C5 N2 Mo2 116.9(3) . . y
C13 N2 Mo2 124.1(3) . . y
C20 N3 C21 119.7(4) . . y
C20 N3 Mo1 116.4(3) . . y
C21 N3 Mo1 123.2(3) . . y
C20 N4 C28 118.7(4) . . y
C20 N4 Mo2 116.4(3) . . y
C28 N4 Mo2 124.9(3) . . y
C35 N5 C36 118.6(4) . . y
C35 N5 Mo1 115.8(3) . . y
C36 N5 Mo1 125.1(3) . . y
C35 N6 C43 119.4(4) . . y
C35 N6 Mo2 118.3(3) . . y
C43 N6 Mo2 122.1(3) . . y
C50 N7 C51 120.1(4) . . y
C50 N7 Mo3 116.3(3) . . y
C51 N7 Mo3 122.2(3) . . y
C50 N8 C58 116.5(4) . . y
C50 N8 Mo4 117.7(3) . . y
C58 N8 Mo4 123.6(3) . . y
C65 N9 C66A 114.7(4) . . y
C65 N9 C66B 123.7(6) . . y
C65 N9 Mo3 117.6(3) . . y
C66A N9 Mo3 127.6(4) . . y
C66B N9 Mo3 118.1(5) . . y
C65 N10 C73 118.3(4) . . y
C65 N10 Mo4 116.9(3) . . y
C73 N10 Mo4 124.8(3) . . y
C80 N11 C81A 117.2(5) . . y
C80 N11 C81B 119.7(6) . . y
C80 N11 Mo3 116.9(3) . . y
C81A N11 Mo3 125.3(5) . . y
C81B N11 Mo3 123.1(5) . . y
C80 N12 C88 119.3(5) . . y
C80 N12 Mo4 117.0(4) . . y
C88 N12 Mo4 123.3(3) . . y
O2 C1 O1 122.4(4) . . y
O2 C1 C3 120.2(4) . . y
O1 C1 C3 117.4(4) . . y
O4 C2 O3 123.7(4) . . y
O4 C2 C4 119.5(4) . . y
O3 C2 C4 116.8(4) . . y
C4 C3 C1 117.8(4) . . y
C3 C4 C2 123.0(5) . . y
N2 C5 N1 119.9(4) . . y
C7 C6 C11 116.9(4) . . n
C7 C6 N1 124.6(4) . . n
C11 C6 N1 118.3(4) . . n
C6 C7 C8 122.0(5) . . n
C9 C8 C7 118.7(5) . . n
C10 C9 C8 120.4(5) . . n
C10 C9 O5 116.0(5) . . n
C8 C9 O5 123.5(5) . . n
C9 C10 C11 119.8(5) . . n
C10 C11 C6 122.0(5) . . n
C18 C13 C14 117.1(4) . . n
C18 C13 N2 119.4(4) . . n
C14 C13 N2 123.5(4) . . n
C15 C14 C13 121.8(4) . . n
C14 C15 C16 119.5(4) . . n
O6 C16 C17 125.7(4) . . n
O6 C16 C15 114.1(4) . . n
C17 C16 C15 120.2(4) . . n
C16 C17 C18 119.3(4) . . n
C13 C18 C17 121.9(4) . . n
N4 C20 N3 121.2(4) . . y
C26 C21 C22 117.7(4) . . n
C26 C21 N3 119.9(4) . . n
C22 C21 N3 122.3(4) . . n
C23 C22 C21 120.6(4) . . n
C24 C23 C22 119.9(5) . . n
O7 C24 C25 125.1(5) . . n
O7 C24 C23 114.2(5) . . n
C25 C24 C23 120.7(5) . . n
C24 C25 C26 118.0(5) . . n
C21 C26 C25 123.1(5) . . n
C33 C28 C29 117.7(4) . . n
C33 C28 N4 118.8(4) . . n
C29 C28 N4 123.4(4) . . n
C30 C29 C28 120.7(4) . . n
C29 C30 C31 121.0(5) . . n
O8 C31 C32 125.2(4) . . n
O8 C31 C30 116.4(4) . . n
C32 C31 C30 118.4(4) . . n
C31 C32 C33 120.7(4) . . n
C28 C33 C32 121.4(4) . . n
N6 C35 N5 120.4(4) . . y
C37 C36 C41 118.0(5) . . n
C37 C36 N5 119.1(4) . . n
C41 C36 N5 122.8(4) . . n
C36 C37 C38 121.1(5) . . n
C39 C38 C37 120.0(5) . . n
C38 C39 C40 119.5(5) . . n
C38 C39 O9 125.0(5) . . n
C40 C39 O9 115.5(5) . . n
C41 C40 C39 120.5(5) . . n
C40 C41 C36 120.9(5) . . n
C44 C43 C48 119.0(4) . . n
C44 C43 N6 119.2(4) . . n
C48 C43 N6 121.6(4) . . n
C43 C44 C45 121.3(4) . . n
C44 C45 C46 119.5(5) . . n
O10 C46 C47 116.4(4) . . n
O10 C46 C45 124.6(5) . . n
C47 C46 C45 119.0(4) . . n
C46 C47 C48 121.6(5) . . n
C47 C48 C43 119.5(5) . . n
N8 C50 N7 120.4(4) . . y
C56 C51 C52 118.3(6) . . n
C56 C51 N7 118.0(5) . . n
C52 C51 N7 123.5(5) . . n
C51 C52 C53 120.8(6) . . n
C52 C53 C54 120.9(6) . . n
C55 C54 C53 117.8(6) . . n
C55 C54 O11 125.9(6) . . n
C53 C54 O11 116.2(5) . . n
C54 C55 C56 122.2(6) . . n
C51 C56 C55 120.0(6) . . n
C63 C58 C59 118.2(5) . . n
C63 C58 N8 121.0(4) . . n
C59 C58 N8 120.8(5) . . n
C60 C59 C58 123.3(6) . . n
C61 C60 C59 117.8(5) . . n
C60 C61 C62 121.6(5) . . n
C60 C61 O12 114.5(5) . . n
C62 C61 O12 123.9(6) . . n
C61 C62 C63 118.3(5) . . n
C58 C63 C62 120.8(5) . . n
N9 C65 N10 120.0(4) . . y
C67A C66A C71A 116.1(6) . . n
C67A C66A N9 119.5(5) . . n
C71A C66A N9 124.3(6) . . n
C66A C67A C68A 122.2(6) . . n
C69A C68A C67A 120.6(7) . . n
C68A C69A C70A 117.9(6) . . n
C68A C69A O13A 125.4(6) . . n
C70A C69A O13A 115.1(6) . . n
C69A C70A C71A 120.7(6) . . n
C66A C71A C70A 120.5(7) . . n
C69A O13A C72A 117.5(6) . . n
C67B C66B C71B 115.7(10) . . n
C67B C66B N9 125.9(8) . . n
C71B C66B N9 115.5(9) . . n
C66B C67B C68B 120.3(9) . . n
C69B C68B C67B 120.0(10) . . n
C68B C69B C70B 119.3(9) . . n
C68B C69B O13B 123.4(10) . . n
C70B C69B O13B 115.8(9) . . n
C69B C70B C71B 119.7(10) . . n
C66B C71B C70B 118.8(10) . . n
C69B O13B C72B 115.8(10) . . n
C78 C73 C74 117.9(5) . . n
C78 C73 N10 120.3(4) . . n
C74 C73 N10 121.8(4) . . n
C75 C74 C73 120.9(5) . . n
C74 C75 C76 121.1(5) . . n
C77 C76 O14 124.6(5) . . n
C77 C76 C75 118.5(5) . . n
O14 C76 C75 116.9(4) . . n
C76 C77 C78 120.2(5) . . n
C73 C78 C77 121.4(5) . . n
N12 C80 N11 120.6(5) . . y
C82A C81A C86A 111.2(8) . . n
C82A C81A N11 120.1(7) . . n
C86A C81A N11 124.5(8) . . n
C81A C82A C83A 119.9(9) . . n
C84A C83A C82A 119.0(9) . . n
C83A C84A C85A 117.4(8) . . n
C83A C84A O15A 124.4(9) . . n
C85A C84A O15A 116.3(9) . . n
C84A C85A C86A 122.1(10) . . n
C81A C86A C85A 121.5(9) . . n
C84A O15A C87A 116.9(9) . . n
C82B C81B C86B 109.0(9) . . n
C82B C81B N11 116.7(9) . . n
C86B C81B N11 125.3(9) . . n
C81B C82B C83B 120.9(11) . . n
C84B C83B C82B 120.8(11) . . n
C83B C84B C85B 116.8(10) . . n
C83B C84B O15B 124.7(10) . . n
C85B C84B O15B 117.7(10) . . n
C84B C85B C86B 122.0(11) . . n
C81B C86B C85B 120.2(10) . . n
C84B O15B C87B 113.5(10) . . n
C89 C88 C93 115.8(6) . . n
C89 C88 N12 119.6(5) . . n
C93 C88 N12 124.6(5) . . n
C88 C89 C90 123.8(6) . . n
C91 C90 C89 119.6(6) . . n
C90 C91 C92 118.5(6) . . n
C90 C91 O16B 136.1(9) . . n
C92 C91 O16B 103.5(9) . . n
C90 C91 O16A 112.3(6) . . n
C92 C91 O16A 129.2(6) . . n
C91 C92 C93 121.5(6) . . n
C88 C93 C92 120.7(6) . . n
C91 O16A C94A 110.9(6) . . n
C91 O16B C94B 104.9(17) . . n
Cl1S C1S Cl2S 107.0(5) . . n
Cl3S C1S' Cl4S 110.6(10) . . n
Cl5S C2S Cl6S 115.8(11) . . n
Cl7S C2S' Cl8S 117.1(13) . . 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 2.0860(5) . y
Mo1 O1 2.123(3) . y
Mo1 N3 2.135(4) . y
Mo1 N1 2.147(4) . y
Mo1 N5 2.161(3) . y
Mo2 N6 2.137(3) . y
Mo2 O2 2.140(3) . y
Mo2 N2 2.145(4) . y
Mo2 N4 2.151(4) . y
Mo3 Mo4 2.0870(6) . y
Mo3 N9 2.115(4) . y
Mo3 O3 2.132(3) . y
Mo3 N7 2.150(4) . y
Mo3 N11 2.161(4) . y
Mo4 N10 2.123(4) . y
Mo4 N8 2.147(4) . y
Mo4 N12 2.147(4) . y
Mo4 O4 2.165(3) . y
O1 C1 1.275(6) . y
O2 C1 1.270(5) . y
O3 C2 1.270(6) . y
O4 C2 1.260(6) . y
O5 C9 1.386(6) . n
O5 C12 1.399(9) . n
O6 C16 1.369(6) . n
O6 C19 1.408(7) . n
O7 C24 1.373(7) . n
O7 C27 1.413(7) . n
O8 C31 1.367(5) . n
O8 C34 1.445(6) . n
O9 C39 1.378(6) . n
O9 C42 1.401(7) . n
O10 C46 1.364(6) . n
O10 C49 1.413(8) . n
O11 C54 1.388(8) . n
O11 C57 1.407(9) . n
O12 C64 1.374(9) . n
O12 C61 1.390(7) . n
O14 C79 1.372(7) . n
O14 C76 1.374(6) . n
N1 C5 1.326(6) . y
N1 C6 1.408(5) . y
N2 C5 1.325(5) . y
N2 C13 1.422(6) . y
N3 C20 1.325(6) . y
N3 C21 1.418(6) . y
N4 C20 1.322(6) . y
N4 C28 1.424(5) . y
N5 C35 1.326(6) . y
N5 C36 1.433(6) . y
N6 C35 1.311(6) . y
N6 C43 1.437(5) . y
N7 C50 1.323(6) . y
N7 C51 1.431(7) . y
N8 C50 1.305(7) . y
N8 C58 1.423(6) . y
N9 C65 1.315(6) . y
N9 C66A 1.426(7) . y
N9 C66B 1.498(10) . y
N10 C65 1.323(6) . y
N10 C73 1.427(6) . y
N11 C80 1.326(7) . y
N11 C81A 1.395(9) . y
N11 C81B 1.442(10) . y
N12 C80 1.304(7) . y
N12 C88 1.430(7) . y
C1 C3 1.480(6) . y
C2 C4 1.486(7) . y
C3 C4 1.372(7) . y
C6 C7 1.373(7) . n
C6 C11 1.398(7) . n
C7 C8 1.391(7) . n
C8 C9 1.385(8) . n
C9 C10 1.360(8) . n
C10 C11 1.366(7) . n
C13 C18 1.390(6) . n
C13 C14 1.394(6) . n
C14 C15 1.377(7) . n
C15 C16 1.395(7) . n
C16 C17 1.370(6) . n
C17 C18 1.393(7) . n
C21 C26 1.373(6) . n
C21 C22 1.389(7) . n
C22 C23 1.386(8) . n
C23 C24 1.386(7) . n
C24 C25 1.373(8) . n
C25 C26 1.390(7) . n
C28 C33 1.378(6) . n
C28 C29 1.397(6) . n
C29 C30 1.377(7) . n
C30 C31 1.389(7) . n
C31 C32 1.372(7) . n
C32 C33 1.388(6) . n
C36 C37 1.357(7) . n
C36 C41 1.393(7) . n
C37 C38 1.403(7) . n
C38 C39 1.354(7) . n
C39 C40 1.374(7) . n
C40 C41 1.370(8) . n
C43 C44 1.370(7) . n
C43 C48 1.402(6) . n
C44 C45 1.389(7) . n
C45 C46 1.390(7) . n
C46 C47 1.373(8) . n
C47 C48 1.374(7) . n
C51 C56 1.357(8) . n
C51 C52 1.381(8) . n
C52 C53 1.378(10) . n
C53 C54 1.387(9) . n
C54 C55 1.331(9) . n
C55 C56 1.408(10) . n
C58 C63 1.361(8) . n
C58 C59 1.382(7) . n
C59 C60 1.373(8) . n
C60 C61 1.371(9) . n
C61 C62 1.388(8) . n
C62 C63 1.417(8) . n
C66A C67A 1.349(9) . n
C66A C71A 1.372(9) . n
C67A C68A 1.407(9) . n
C68A C69A 1.326(9) . n
C69A C70A 1.353(10) . n
C69A O13A 1.382(7) . n
C70A C71A 1.411(10) . n
C72A O13A 1.409(10) . n
C66B C67B 1.356(15) . n
C66B C71B 1.367(14) . n
C67B C68B 1.403(13) . n
C68B C69B 1.325(13) . n
C69B C70B 1.349(15) . n
C69B O13B 1.384(11) . n
C70B C71B 1.420(14) . n
C72B O13B 1.42(2) . n
C73 C78 1.370(7) . n
C73 C74 1.379(7) . n
C74 C75 1.368(7) . n
C75 C76 1.382(7) . n
C76 C77 1.365(7) . n
C77 C78 1.392(8) . n
C81A C82A 1.348(12) . n
C81A C86A 1.372(12) . n
C82A C83A 1.481(13) . n
C83A C84A 1.289(13) . n
C84A C85A 1.317(12) . n
C84A O15A 1.404(10) . n
C85A C86A 1.376(12) . n
C87A O15A 1.449(13) . n
C81B C82B 1.345(14) . n
C81B C86B 1.378(14) . n
C82B C83B 1.461(14) . n
C83B C84B 1.258(15) . n
C84B C85B 1.343(14) . n
C84B O15B 1.407(12) . n
C85B C86B 1.390(14) . n
C87B O15B 1.48(2) . n
C88 C89 1.372(8) . n
C88 C93 1.378(8) . n
C89 C90 1.374(10) . n
C90 C91 1.355(9) . n
C91 C92 1.365(8) . n
C91 O16B 1.40(2) . n
C91 O16A 1.410(9) . n
C92 C93 1.388(9) . n
C94A O16A 1.460(10) . n
C94B O16B 1.47(2) . n
C1S Cl1S 1.712(10) . n
C1S Cl2S 1.845(10) . n
C1S' Cl3S 1.68(2) . n
C1S' Cl4S 1.74(2) . n
C2S Cl5S 1.68(2) . n
C2S Cl6S 1.708(15) . n
C2S' Cl7S 1.63(2) . n
C2S' Cl8S 1.74(2) . n
