#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319374.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_4319374
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 H2 C H2 C O2)
 . (C H2 Cl2)2 . (C6 H14)2 . (H2 O)0.5
;
_chemical_formula_structural
;
 [Mo2(DAniF)3]2(mu-O2CCH2CH2CO2).2(CH2Cl2).2(C6H14).0.5(H2O)
;
_chemical_formula_sum            'C108 H127 Cl4 Mo4 N12 O16.5'
_chemical_formula_weight         2382.78
_chemical_melting_point          ?
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.360(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.792(2)
_cell_length_b                   19.467(2)
_cell_length_c                   31.665(3)
_cell_measurement_reflns_used    584
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.3
_cell_volume                     10624.7(19)
_computing_cell_refinement       'SAINT V. 4.035'
_computing_data_collection       'SMART V. 4.043'
_computing_data_reduction        'SAINT V. 4.035'
_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       'Bruker SMART 1000'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            53888
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       yellow
_exptl_crystal_F_000             4908
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.139
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1314
_refine_ls_number_reflns         18574
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.138
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_obs          0.0693
_refine_ls_shift/esd_max         3.343
_refine_ls_shift/esd_mean        0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0878P)²+25.7193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2021
_refine_ls_wR_factor_obs         0.1660
_reflns_number_observed          11742
_reflns_number_total             18637
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000934o_08.cif
_cod_data_source_block
'[Mo2(DAniF)3]2(mu-O2CCH2CH2CO2).2(CH2Cl2).2(C6H14).0.5(H2O)'
_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 (96 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 (308
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 (50 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
(163 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^)+(0.0878P)^2^+25.7193P] 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^)+(0.0878P)^2^+25.7193P] 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        10624.7(17)
_cod_original_formula_sum        'C108 H127 Cl4 Mo4 N12 O16.50'
_cod_database_code               4319374
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo -0.63060(4) 1.42995(3) -0.21930(2) 0.0351(2) Uani 1 d . .
Mo2 Mo -0.57868(4) 1.43683(3) -0.15250(2) 0.0378(2) Uani 1 d . .
Mo4 Mo -0.30224(4) 1.03315(3) -0.12510(2) 0.0409(2) Uani 1 d . .
Mo3 Mo -0.32049(4) 1.04410(3) -0.19256(2) 0.0417(2) Uani 1 d . .
Cl1 Cl -0.0167(3) 1.2850(3) -0.1310(2) 0.166(2) Uiso 1 d . .
Cl2 Cl -0.0239(6) 1.3953(6) -0.0729(3) 0.304(4) Uiso 1 d . .
Cl3A Cl -0.5083(8) 1.2312(7) -0.3120(4) 0.187(7) Uiso 0.430(13) d PD 1
Cl3B Cl -0.4437(5) 1.2672(5) -0.3130(3) 0.150(4) Uiso 0.570(13) d PD 2
Cl4A Cl -0.3689(12) 1.2127(14) -0.3048(8) 0.223(14) Uiso 0.279(12) d PD 3
Cl4B Cl -0.3887(5) 1.1492(5) -0.3474(3) 0.213(5) Uiso 0.721(12) d PD 4
O11A O -0.6293(7) 0.9448(9) -0.3711(4) 0.108(5) Uani 0.76(2) d P 5
C51A C -0.4781(27) 0.9767(21) -0.2463(16) 0.053(7) Uani 0.76(2) d P 5
C52A C -0.4905(12) 1.0271(13) -0.2794(8) 0.061(5) Uani 0.76(2) d P 5
H52A H -0.4653(12) 1.0691(13) -0.2727(8) 0.073 Uiso 0.76(2) calc PR 5
C53A C -0.5361(37) 1.0191(19) -0.3200(18) 0.096(14) Uani 0.76(2) d P 5
H53A H -0.5387(37) 1.0535(19) -0.3407(18) 0.116 Uiso 0.76(2) calc PR 5
C54A C -0.5796(13) 0.9585(13) -0.3311(8) 0.086(8) Uani 0.76(2) d P 5
C55A C -0.5708(15) 0.9079(12) -0.3002(8) 0.081(7) Uani 0.76(2) d P 5
H55A H -0.5981(15) 0.8670(12) -0.3066(8) 0.097 Uiso 0.76(2) calc PR 5
C56A C -0.5228(22) 0.9172(10) -0.2606(10) 0.062(6) Uani 0.76(2) d P 5
H56A H -0.5186(22) 0.8812(10) -0.2408(10) 0.074 Uiso 0.76(2) calc PR 5
C57A C -0.6522(23) 1.0021(24) -0.4013(8) 0.191(22) Uani 0.76(2) d P 5
H57A H -0.6866(23) 0.9859(24) -0.4278(8) 0.287 Uiso 0.76(2) calc PR 5
H57B H -0.6069(23) 1.0219(24) -0.4078(8) 0.287 Uiso 0.76(2) calc PR 5
H57C H -0.6781(23) 1.0363(24) -0.3883(8) 0.287 Uiso 0.76(2) calc PR 5
O11B O -0.6290(25) 1.0008(32) -0.3724(13) 0.108(5) Uani 0.24(2) d P 6
C51B C -0.4873(96) 0.9901(81) -0.2523(59) 0.053(7) Uani 0.24(2) d P 6
C52B C -0.4746(52) 1.0467(49) -0.2748(31) 0.061(5) Uani 0.24(2) d P 6
H52B H -0.4373(52) 1.0807(49) -0.2659(31) 0.073 Uiso 0.24(2) calc PR 6
C53B C -0.5385(130) 1.0416(91) -0.3203(65) 0.096(14) Uani 0.24(2) d P 6
H53B H -0.5423(130) 1.0775(91) -0.3401(65) 0.116 Uiso 0.24(2) calc PR 6
C54B C -0.5803(52) 0.9955(47) -0.3296(30) 0.086(8) Uani 0.24(2) d P 6
C55B C -0.5808(59) 0.9394(45) -0.3068(35) 0.081(7) Uani 0.24(2) d P 6
H55B H -0.6110(59) 0.9015(45) -0.3180(35) 0.097 Uiso 0.24(2) calc PR 6
C56B C -0.5280(79) 0.9404(44) -0.2600(39) 0.062(6) Uani 0.24(2) d P 6
H56B H -0.5278(79) 0.9057(44) -0.2398(39) 0.074 Uiso 0.24(2) calc PR 6
C57B C -0.6705(84) 0.9713(88) -0.3869(31) 0.191(22) Uani 0.24(2) d P 6
H57D H -0.6926(84) 0.9883(88) -0.4158(31) 0.287 Uiso 0.24(2) calc PR 6
H57E H -0.7096(84) 0.9702(88) -0.3708(31) 0.287 Uiso 0.24(2) calc PR 6
H57F H -0.6508(84) 0.9257(88) -0.3887(31) 0.287 Uiso 0.24(2) calc PR 6
O16A O -0.0700(10) 1.1993(11) 0.0548(5) 0.099(6) Uani 0.68(2) d P 7
C89A C -0.2157(13) 1.1388(11) -0.0395(8) 0.052(5) Uani 0.68(2) d P 7
H89A H -0.2683(13) 1.1281(11) -0.0469(8) 0.063 Uiso 0.68(2) calc PR 7
C90A C -0.1806(16) 1.1626(12) 0.0009(9) 0.080(8) Uani 0.68(2) d P 7
H90A H -0.2101(16) 1.1701(12) 0.0209(9) 0.096 Uiso 0.68(2) calc PR 7
C91A C -0.0984(11) 1.1766(12) 0.0134(7) 0.069(6) Uani 0.68(2) d P 7
C92A C -0.0548(15) 1.1634(12) -0.0164(10) 0.058(5) Uani 0.68(2) d P 7
H92A H -0.0013(15) 1.1696(12) -0.0088(10) 0.069 Uiso 0.68(2) calc PR 7
C94A C 0.0085(17) 1.2125(15) 0.0687(8) 0.140(11) Uani 0.68(2) d P 7
H94A H 0.0206(17) 1.2280(15) 0.0984(8) 0.210 Uiso 0.68(2) calc PR 7
H94B H 0.0224(17) 1.2475(15) 0.0506(8) 0.210 Uiso 0.68(2) calc PR 7
H94C H 0.0370(17) 1.1713(15) 0.0667(8) 0.210 Uiso 0.68(2) calc PR 7
O16B O -0.0827(23) 1.2410(22) 0.0475(12) 0.099(6) Uani 0.32(2) d P 8
C89B C -0.2109(34) 1.1640(25) -0.0441(20) 0.052(5) Uani 0.32(2) d P 8
H89B H -0.2647(34) 1.1647(25) -0.0540(20) 0.063 Uiso 0.32(2) calc PR 8
C90B C -0.1793(40) 1.1960(29) -0.0052(22) 0.080(8) Uani 0.32(2) d P 8
H90B H -0.2128(40) 1.2106(29) 0.0113(22) 0.096 Uiso 0.32(2) calc PR 8
C91B C -0.1159(29) 1.2056(28) 0.0079(17) 0.069(6) Uani 0.32(2) d P 8
C92B C -0.0666(36) 1.1867(30) -0.0147(24) 0.058(5) Uani 0.32(2) d P 8
H92B H -0.0152(36) 1.2006(30) -0.0053(24) 0.069 Uiso 0.32(2) calc PR 8
C94B C -0.0051(37) 1.2671(32) 0.0562(17) 0.140(11) Uani 0.32(2) d P 8
H94D H 0.0075(37) 1.2897(32) 0.0841(17) 0.210 Uiso 0.32(2) calc PR 8
H94E H -0.0011(37) 1.2993(32) 0.0339(17) 0.210 Uiso 0.32(2) calc PR 8
H94F H 0.0304(37) 1.2298(32) 0.0566(17) 0.210 Uiso 0.32(2) calc PR 8
C34A C -0.6287(11) 1.6375(9) 0.0479(5) 0.108(6) Uani 0.73(2) d P 9
H34A H -0.6232(11) 1.6714(9) 0.0705(5) 0.161 Uiso 0.73(2) calc PR 9
H34B H -0.5878(11) 1.6043(9) 0.0560(5) 0.161 Uiso 0.73(2) calc PR 9
H34C H -0.6779(11) 1.6149(9) 0.0439(5) 0.161 Uiso 0.73(2) calc PR 9
C34B C -0.6311(30) 1.7229(27) 0.0204(13) 0.108(6) Uani 0.27(2) d P 10
H34D H -0.6220(30) 1.7269(27) 0.0514(13) 0.161 Uiso 0.27(2) calc PR 10
H34E H -0.6826(30) 1.7385(27) 0.0068(13) 0.161 Uiso 0.27(2) calc PR 10
H34F H -0.5941(30) 1.7504(27) 0.0105(13) 0.161 Uiso 0.27(2) calc PR 10
O1 O -0.5712(3) 1.3373(2) -0.22536(15) 0.0386(11) Uani 1 d . .
O2 O -0.5128(3) 1.3458(2) -0.15514(15) 0.0399(11) Uani 1 d . .
O3 O -0.3873(3) 1.1353(2) -0.1914(2) 0.0428(12) Uani 1 d . .
O4 O -0.3722(3) 1.1197(2) -0.12017(15) 0.0394(11) Uani 1 d . .
O5 O -0.5138(4) 1.5253(5) -0.4066(2) 0.101(3) Uani 1 d . .
O6 O -0.2268(6) 1.5652(6) -0.0260(3) 0.154(4) Uani 1 d . .
O7 O -0.9076(3) 1.6293(3) -0.3638(2) 0.070(2) Uani 1 d . .
O8 O -0.6249(6) 1.6675(6) 0.0114(3) 0.122(3) Uani 1 d . .
O9 O -0.9505(3) 1.2313(3) -0.3361(2) 0.061(2) Uani 1 d . .
O10 O -0.6366(5) 1.2737(4) 0.0332(2) 0.108(3) Uani 1 d . .
O12 O -0.5112(4) 0.8837(4) 0.0108(2) 0.076(2) Uani 1 d . .
O13 O -0.2063(5) 0.8345(4) -0.3493(3) 0.096(2) Uani 1 d . .
O14 O -0.1426(4) 0.7966(4) 0.0319(3) 0.093(2) Uani 1 d . .
O15 O -0.1555(4) 1.2424(3) -0.3301(2) 0.079(2) Uani 1 d . .
O17 O -0.5543(14) 0.7559(13) -0.3099(8) 0.167(8) Uiso 0.50 d P .
N1 N -0.5374(3) 1.4834(3) -0.2359(2) 0.0374(13) Uani 1 d . .
N2 N -0.4821(3) 1.4946(3) -0.1627(2) 0.0418(14) Uani 1 d . .
N3 N -0.6980(3) 1.5193(3) -0.2186(2) 0.0381(14) Uani 1 d . .
N4 N -0.6450(3) 1.5251(3) -0.1448(2) 0.0402(14) Uani 1 d . .
N5 N -0.7212(3) 1.3628(3) -0.2094(2) 0.0376(13) Uani 1 d . .
N6 N -0.6605(3) 1.3689(3) -0.1362(2) 0.0421(14) Uani 1 d . .
N7 N -0.4281(3) 0.9896(3) -0.2061(2) 0.045(2) Uani 1 d . .
N8 N -0.4050(3) 0.9732(3) -0.1318(2) 0.0424(14) Uani 1 d . .
N9 N -0.2533(4) 0.9554(3) -0.1974(2) 0.0436(15) Uani 1 d . .
N10 N -0.2296(4) 0.9466(3) -0.1233(2) 0.047(2) Uani 1 d . .
N11 N -0.2226(3) 1.1110(3) -0.1862(2) 0.0425(14) Uani 1 d . .
N12 N -0.2069(4) 1.1045(3) -0.1118(2) 0.0458(15) Uani 1 d . .
C1 C -0.5265(4) 1.3142(4) -0.1912(2) 0.039(2) Uani 1 d . .
C2 C -0.3979(4) 1.1545(4) -0.1551(2) 0.039(2) Uani 1 d . .
C3 C -0.4890(4) 1.2455(4) -0.1939(2) 0.046(2) Uani 1 d . .
H3A H -0.5294(4) 1.2120(4) -0.2051(2) 0.056 Uiso 1 calc R .
H3B H -0.4572(4) 1.2488(4) -0.2146(2) 0.056 Uiso 1 calc R .
C4 C -0.4396(4) 1.2195(4) -0.1514(2) 0.047(2) Uani 1 d . .
H4A H -0.4018(4) 1.2545(4) -0.1390(2) 0.057 Uiso 1 calc R .
H4B H -0.4722(4) 1.2124(4) -0.1314(2) 0.057 Uiso 1 calc R .
C5 C -0.4784(4) 1.5031(4) -0.2035(2) 0.042(2) Uani 1 d . .
H5A H -0.4346(4) 1.5228(4) -0.2096(2) 0.051 Uiso 1 calc R .
C6 C -0.5291(4) 1.4942(4) -0.2793(2) 0.041(2) Uani 1 d . .
C7 C -0.5464(5) 1.4409(4) -0.3085(3) 0.054(2) Uani 1 d . .
H7A H -0.5624(5) 1.3990(4) -0.2997(3) 0.065 Uiso 1 calc R .
C8 C -0.5401(5) 1.4488(5) -0.3515(3) 0.065(2) Uani 1 d . .
H8A H -0.5502(5) 1.4121(5) -0.3709(3) 0.079 Uiso 1 calc R .
C9 C -0.5191(5) 1.5112(6) -0.3647(3) 0.069(3) Uani 1 d . .
C10 C -0.5023(6) 1.5640(6) -0.3357(3) 0.083(3) Uani 1 d . .
H10A H -0.4867(6) 1.6059(6) -0.3447(3) 0.099 Uiso 1 calc R .
C11 C -0.5076(5) 1.5570(5) -0.2930(3) 0.066(3) Uani 1 d . .
H11A H -0.4970(5) 1.5941(5) -0.2739(3) 0.079 Uiso 1 calc R .
C12 C -0.5164(8) 1.4690(7) -0.4353(4) 0.114(5) Uani 1 d . .
H12A H -0.5122(8) 1.4855(7) -0.4632(4) 0.171 Uiso 1 calc R .
H12B H -0.5647(8) 1.4450(7) -0.4387(4) 0.171 Uiso 1 calc R .
H12C H -0.4741(8) 1.4384(7) -0.4235(4) 0.171 Uiso 1 calc R .
C13 C -0.4149(5) 1.5120(4) -0.1292(2) 0.048(2) Uani 1 d . .
C14 C -0.4256(6) 1.5388(5) -0.0893(3) 0.073(3) Uani 1 d . .
H14A H -0.4754(6) 1.5447(5) -0.0855(3) 0.087 Uiso 1 calc R .
C15 C -0.3613(8) 1.5560(6) -0.0560(3) 0.098(4) Uani 1 d . .
H15A H -0.3677(8) 1.5746(6) -0.0300(3) 0.117 Uiso 1 calc R .
C16 C -0.2867(7) 1.5452(7) -0.0620(4) 0.098(4) Uani 1 d . .
C17 C -0.2766(6) 1.5197(6) -0.0993(4) 0.087(3) Uani 1 d . .
H17A H -0.2269(6) 1.5140(6) -0.1032(4) 0.104 Uiso 1 calc R .
C18 C -0.3411(5) 1.5019(5) -0.1321(3) 0.067(2) Uani 1 d . .
H18A H -0.3332(5) 1.4821(5) -0.1574(3) 0.080 Uiso 1 calc R .
C19 C -0.1526(9) 1.5647(12) -0.0309(6) 0.210(11) Uani 1 d . .
H19A H -0.1175(9) 1.5792(12) -0.0043(6) 0.314 Uiso 1 calc R .
H19B H -0.1488(9) 1.5954(12) -0.0541(6) 0.314 Uiso 1 calc R .
H19C H -0.1393(9) 1.5190(12) -0.0379(6) 0.314 Uiso 1 calc R .
C20 C -0.6936(4) 1.5493(4) -0.1808(2) 0.042(2) Uani 1 d . .
H20A H -0.7244(4) 1.5874(4) -0.1792(2) 0.050 Uiso 1 calc R .
C21 C -0.7519(4) 1.5463(3) -0.2560(2) 0.038(2) Uani 1 d . .
C22 C -0.8298(4) 1.5545(4) -0.2577(3) 0.050(2) Uani 1 d . .
H22A H -0.8485(4) 1.5412(4) -0.2340(3) 0.061 Uiso 1 calc R .
C23 C -0.8799(5) 1.5820(4) -0.2937(3) 0.056(2) Uani 1 d . .
H23A H -0.9320(5) 1.5873(4) -0.2942(3) 0.067 Uiso 1 calc R .
C24 C -0.8532(5) 1.6019(4) -0.3296(3) 0.052(2) Uani 1 d . .
C25 C -0.7767(5) 1.5924(4) -0.3293(3) 0.054(2) Uani 1 d . .
H25A H -0.7590(5) 1.6044(4) -0.3536(3) 0.065 Uiso 1 calc R .
C26 C -0.7254(5) 1.5646(4) -0.2926(2) 0.048(2) Uani 1 d . .
H26A H -0.6735(5) 1.5582(4) -0.2924(2) 0.058 Uiso 1 calc R .
C27 C -0.8824(7) 1.6534(6) -0.3997(3) 0.088(3) Uani 1 d . .
H27A H -0.9260(7) 1.6712(6) -0.4212(3) 0.131 Uiso 1 calc R .
H27B H -0.8593(7) 1.6164(6) -0.4121(3) 0.131 Uiso 1 calc R .
H27C H -0.8449(7) 1.6893(6) -0.3904(3) 0.131 Uiso 1 calc R .
C28 C -0.6406(5) 1.5624(4) -0.1048(2) 0.048(2) Uani 1 d . .
C29 C -0.6469(6) 1.6336(5) -0.1047(3) 0.071(3) Uani 1 d . .
H29A H -0.6545(6) 1.6579(5) -0.1307(3) 0.085 Uiso 1 calc R .
C30 C -0.6420(6) 1.6689(6) -0.0654(3) 0.082(3) Uani 1 d . .
H30A H -0.6460(6) 1.7165(6) -0.0651(3) 0.099 Uiso 1 calc R .
C31 C -0.6310(7) 1.6314(6) -0.0269(3) 0.084(3) Uani 1 d . .
C32 C -0.6229(7) 1.5622(6) -0.0273(3) 0.085(3) Uani 1 d . .
H32A H -0.6134(7) 1.5377(6) -0.0013(3) 0.102 Uiso 1 calc R .
C33 C -0.6289(6) 1.5279(5) -0.0664(3) 0.067(3) Uani 1 d . .
H33A H -0.6248(6) 1.4803(5) -0.0664(3) 0.080 Uiso 1 calc R .
C35 C -0.7160(4) 1.3437(4) -0.1680(2) 0.046(2) Uani 1 d . .
H35A H -0.7515(4) 1.3126(4) -0.1617(2) 0.055 Uiso 1 calc R .
C36 C -0.7757(4) 1.3270(4) -0.2421(2) 0.039(2) Uani 1 d . .
C37 C -0.8165(4) 1.3612(4) -0.2794(2) 0.046(2) Uani 1 d . .
H37A H -0.8058(4) 1.4071(4) -0.2834(2) 0.055 Uiso 1 calc R .
C38 C -0.8726(5) 1.3275(4) -0.3103(3) 0.054(2) Uani 1 d . .
H38A H -0.8987(5) 1.3507(4) -0.3353(3) 0.065 Uiso 1 calc R .
C39 C -0.8905(4) 1.2595(4) -0.3045(2) 0.047(2) Uani 1 d . .
C40 C -0.8478(5) 1.2240(4) -0.2697(3) 0.057(2) Uani 1 d . .
H40A H -0.8575(5) 1.1777(4) -0.2663(3) 0.068 Uiso 1 calc R .
C41 C -0.7895(5) 1.2574(4) -0.2390(3) 0.054(2) Uani 1 d . .
H41A H -0.7592(5) 1.2325(4) -0.2159(3) 0.065 Uiso 1 calc R .
C42 C -0.9808(5) 1.1668(5) -0.3265(3) 0.065(2) Uani 1 d . .
H42A H -1.0218(5) 1.1527(5) -0.3507(3) 0.097 Uiso 1 calc R .
H42B H -1.0005(5) 1.1713(5) -0.3010(3) 0.097 Uiso 1 calc R .
H42C H -0.9402(5) 1.1330(5) -0.3212(3) 0.097 Uiso 1 calc R .
C43 C -0.6570(5) 1.3448(4) -0.0930(2) 0.050(2) Uani 1 d . .
C44 C -0.7198(6) 1.3330(6) -0.0768(3) 0.075(3) Uani 1 d . .
H44A H -0.7694(6) 1.3422(6) -0.0939(3) 0.090 Uiso 1 calc R .
C45 C -0.7098(7) 1.3070(6) -0.0345(3) 0.089(4) Uani 1 d . .
H45A H -0.7535(7) 1.2965(6) -0.0246(3) 0.107 Uiso 1 calc R .
C46 C -0.6389(7) 1.2967(5) -0.0078(3) 0.075(3) Uani 1 d . .
C47 C -0.5759(7) 1.3094(5) -0.0228(3) 0.077(3) Uani 1 d . .
H47A H -0.5266(7) 1.3029(5) -0.0047(3) 0.092 Uiso 1 calc R .
C48 C -0.5847(5) 1.3328(5) -0.0662(3) 0.062(2) Uani 1 d . .
H48A H -0.5409(5) 1.3400(5) -0.0767(3) 0.074 Uiso 1 calc R .
C49 C -0.5634(9) 1.2708(7) 0.0633(3) 0.132(6) Uani 1 d . .
H49A H -0.5694(9) 1.2539(7) 0.0908(3) 0.198 Uiso 1 calc R .
H49B H -0.5410(9) 1.3159(7) 0.0672(3) 0.198 Uiso 1 calc R .
H49C H -0.5299(9) 1.2405(7) 0.0524(3) 0.198 Uiso 1 calc R .
C50 C -0.4519(4) 0.9671(4) -0.1718(3) 0.048(2) Uani 1 d . .
H50A H -0.5007(4) 0.9474(4) -0.1756(3) 0.058 Uiso 1 calc R .
C58 C -0.4355(4) 0.9523(4) -0.0957(2) 0.044(2) Uani 1 d . .
C59 C -0.3884(5) 0.9150(4) -0.0615(3) 0.053(2) Uani 1 d . .
H59A H -0.3380(5) 0.9039(4) -0.0626(3) 0.064 Uiso 1 calc R .
C60 C -0.4151(5) 0.8946(5) -0.0266(3) 0.062(2) Uani 1 d . .
H60A H -0.3827(5) 0.8702(5) -0.0040(3) 0.074 Uiso 1 calc R .
C61 C -0.4900(5) 0.9101(5) -0.0246(3) 0.059(2) Uani 1 d . .
C62 C -0.5369(5) 0.9473(5) -0.0573(3) 0.065(3) Uani 1 d . .
H62A H -0.5873(5) 0.9581(5) -0.0561(3) 0.078 Uiso 1 calc R .
C63 C -0.5090(5) 0.9692(5) -0.0926(3) 0.060(2) Uani 1 d . .
H63A H -0.5406(5) 0.9956(5) -0.1144(3) 0.072 Uiso 1 calc R .
C64 C -0.5882(6) 0.8989(6) 0.0150(3) 0.089(3) Uani 1 d . .
H64A H -0.5960(6) 0.8777(6) 0.0409(3) 0.133 Uiso 1 calc R .
H64B H -0.6256(6) 0.8814(6) -0.0100(3) 0.133 Uiso 1 calc R .
H64C H -0.5944(6) 0.9477(6) 0.0167(3) 0.133 Uiso 1 calc R .
C65 C -0.2191(4) 0.9236(4) -0.1608(3) 0.050(2) Uani 1 d . .
H65A H -0.1879(4) 0.8854(4) -0.1614(3) 0.059 Uiso 1 calc R .
C66 C -0.2400(5) 0.9280(4) -0.2368(3) 0.049(2) Uani 1 d . .
C67 C -0.1677(5) 0.9047(5) -0.2401(3) 0.064(2) Uani 1 d . .
H67A H -0.1246(5) 0.9092(5) -0.2167(3) 0.077 Uiso 1 calc R .
C68 C -0.1605(6) 0.8743(5) -0.2791(4) 0.079(3) Uani 1 d . .
H68A H -0.1122(6) 0.8584(5) -0.2811(4) 0.095 Uiso 1 calc R .
C69 C -0.2213(7) 0.8675(5) -0.3136(4) 0.071(3) Uani 1 d . .
C70 C -0.2918(5) 0.8944(5) -0.3127(3) 0.067(3) Uani 1 d . .
H70A H -0.3330(5) 0.8927(5) -0.3374(3) 0.081 Uiso 1 calc R .
C71 C -0.3015(5) 0.9247(4) -0.2737(3) 0.056(2) Uani 1 d . .
H71A H -0.3495(5) 0.9426(4) -0.2728(3) 0.067 Uiso 1 calc R .
C72 C -0.2693(8) 0.8237(6) -0.3859(4) 0.103(4) Uani 1 d . .
H72A H -0.2514(8) 0.8005(6) -0.4083(4) 0.155 Uiso 1 calc R .
H72B H -0.2915(8) 0.8672(6) -0.3967(4) 0.155 Uiso 1 calc R .
H72C H -0.3079(8) 0.7962(6) -0.3775(4) 0.155 Uiso 1 calc R .
C73 C -0.2018(4) 0.9067(4) -0.0846(3) 0.052(2) Uani 1 d . .
C74 C -0.1763(5) 0.9425(5) -0.0456(3) 0.060(2) Uani 1 d . .
H74A H -0.1727(5) 0.9902(5) -0.0458(3) 0.073 Uiso 1 calc R .
C75 C -0.1561(5) 0.9065(5) -0.0064(3) 0.070(3) Uani 1 d . .
H75A H -0.1391(5) 0.9303(5) 0.0197(3) 0.084 Uiso 1 calc R .
C76 C -0.1612(5) 0.8350(6) -0.0060(4) 0.074(3) Uani 1 d . .
C77 C -0.1852(6) 0.8001(5) -0.0450(4) 0.071(3) Uani 1 d . .
H77A H -0.1873(6) 0.7524(5) -0.0450(4) 0.086 Uiso 1 calc R .
C78 C -0.2059(5) 0.8355(5) -0.0837(3) 0.068(3) Uani 1 d . .
H78A H -0.2229(5) 0.8114(5) -0.1097(3) 0.081 Uiso 1 calc R .
C79 C -0.1448(9) 0.8295(7) 0.0710(4) 0.126(5) Uani 1 d . .
H79A H -0.1308(9) 0.7974(7) 0.0946(4) 0.189 Uiso 1 calc R .
H79B H -0.1962(9) 0.8464(7) 0.0689(4) 0.189 Uiso 1 calc R .
H79C H -0.1088(9) 0.8672(7) 0.0760(4) 0.189 Uiso 1 calc R .
C80 C -0.1867(4) 1.1311(4) -0.1460(2) 0.045(2) Uani 1 d . .
H80A H -0.1475(4) 1.1637(4) -0.1419(2) 0.054 Uiso 1 calc R .
C81 C -0.2029(5) 1.1466(4) -0.2216(2) 0.047(2) Uani 1 d . .
C82 C -0.1856(7) 1.2141(5) -0.2206(3) 0.080(3) Uani 1 d . .
H82A H -0.1860(7) 1.2392(5) -0.1956(3) 0.096 Uiso 1 calc R .
C83 C -0.1673(7) 1.2478(5) -0.2555(3) 0.083(3) Uani 1 d . .
H83A H -0.1533(7) 1.2940(5) -0.2532(3) 0.099 Uiso 1 calc R .
C84 C -0.1699(6) 1.2133(5) -0.2925(3) 0.062(2) Uani 1 d . .
C85 C -0.1849(6) 1.1442(5) -0.2945(3) 0.068(3) Uani 1 d . .
H85A H -0.1842(6) 1.1197(5) -0.3196(3) 0.081 Uiso 1 calc R .
C86 C -0.2011(5) 1.1105(5) -0.2589(3) 0.062(2) Uani 1 d . .
H86A H -0.2108(5) 1.0635(5) -0.2603(3) 0.074 Uiso 1 calc R .
C87 C -0.1186(6) 1.3069(5) -0.3263(3) 0.080(3) Uani 1 d . .
H87A H -0.1122(6) 1.3210(5) -0.3542(3) 0.120 Uiso 1 calc R .
H87B H -0.0687(6) 1.3037(5) -0.3060(3) 0.120 Uiso 1 calc R .
H87C H -0.1498(6) 1.3401(5) -0.3160(3) 0.120 Uiso 1 calc R .
C88 C -0.1700(4) 1.1306(4) -0.0700(2) 0.047(2) Uani 1 d . .
C93 C -0.0915(5) 1.1416(5) -0.0566(3) 0.059(2) Uani 1 d . .
H93A H -0.0618(5) 1.1334(5) -0.0764(3) 0.071 Uiso 1 calc R 7
C95 C 0.0288(16) 1.3278(10) -0.0859(9) 0.302(20) Uani 1 d . .
H95A H 0.0776(16) 1.3454(10) -0.0900(9) 0.363 Uiso 1 calc R .
H95B H 0.0407(16) 1.2960(10) -0.0616(9) 0.363 Uiso 1 calc R .
C96 C -0.4502(8) 1.1947(12) -0.3338(14) 2.000(305) Uiso 1 d D .
C97A C -0.7498(8) 1.4952(8) -0.4364(5) 0.087(5) Uiso 1 d . .
C97B C -0.7400(8) 1.4831(7) -0.4217(4) 0.073(4) Uiso 1 d . .
C97C C -0.7229(73) 1.4223(72) -0.4044(40) 0.252(50) Uiso 0.25 d P .
C97D C -0.7578(12) 1.4309(11) -0.3784(7) 0.174(8) Uiso 1 d . .
C97E C -0.7392(7) 1.3578(6) -0.3885(4) 0.080(3) Uiso 1 d . .
C97F C -0.7935(15) 1.3523(12) -0.4021(8) 0.087(6) Uiso 0.50 d P .
C97G C -0.7092(13) 1.3091(12) -0.3649(7) 0.175(7) Uiso 1 d . .
C97H C -0.6741(16) 1.2552(14) -0.3169(9) 0.102(8) Uiso 0.50 d P .
C97I C -0.6494(11) 1.2760(10) -0.3689(6) 0.153(6) Uiso 1 d . .
C97J C -0.6487(14) 1.1852(13) -0.3351(8) 0.165(9) Uiso 1 d . .
C97K C -0.6149(30) 1.2238(30) -0.2993(17) 0.203(19) Uiso 0.50 d P .
C97M C -0.6449(16) 1.1831(15) -0.2958(9) 0.030(6) Uiso 0.25 d P .
C97N C -0.6881(14) 1.2011(12) -0.3464(7) 0.075(6) Uiso 0.50 d P .
C97O C -0.6239(12) 1.1714(11) -0.3128(8) 0.060(5) Uiso 0.50 d P .
C98A C -0.1560(19) 1.3562(18) 0.0003(11) 0.124(10) Uiso 0.50 d P .
C98B C -0.1889(33) 1.3644(31) 0.0201(19) 0.097(15) Uiso 0.25 d P .
C98C C -0.0470(28) 1.3892(27) 0.0092(18) 0.218(19) Uiso 0.50 d P .
C98D C -0.1831(18) 1.4027(17) 0.0030(10) 0.114(9) Uiso 0.50 d P .
C98E C -0.0352(35) 1.3591(33) -0.0361(22) 0.115(19) Uiso 0.25 d P .
C98F C -0.0458(19) 1.3898(18) 0.0624(11) 0.126(11) Uiso 0.50 d P .
C98G C -0.0340(24) 1.4179(23) 0.0460(15) 0.070(11) Uiso 0.25 d P .
C98H C -0.1305(47) 1.3550(39) 0.0486(26) 0.156(25) Uiso 0.25 d P .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2 Mo1 N3 92.64(15) . . y
Mo2 Mo1 O1 92.34(12) . . y
N3 Mo1 O1 174.5(2) . . y
Mo2 Mo1 N1 92.4(2) . . y
N3 Mo1 N1 94.5(2) . . y
O1 Mo1 N1 87.6(2) . . y
Mo2 Mo1 N5 92.86(15) . . y
N3 Mo1 N5 92.9(2) . . y
O1 Mo1 N5 84.6(2) . . y
N1 Mo1 N5 170.7(2) . . y
Mo1 Mo2 N6 92.8(2) . . y
Mo1 Mo2 N4 92.8(2) . . y
N6 Mo2 N4 92.4(2) . . y
Mo1 Mo2 O2 90.94(12) . . y
N6 Mo2 O2 84.8(2) . . y
N4 Mo2 O2 175.4(2) . . y
Mo1 Mo2 N2 92.9(2) . . y
N6 Mo2 N2 170.7(2) . . y
N4 Mo2 N2 94.7(2) . . y
O2 Mo2 N2 87.8(2) . . y
Mo3 Mo4 N10 92.7(2) . . y
Mo3 Mo4 O4 92.80(12) . . y
N10 Mo4 O4 174.4(2) . . y
Mo3 Mo4 N8 92.4(2) . . y
N10 Mo4 N8 94.0(2) . . y
O4 Mo4 N8 86.4(2) . . y
Mo3 Mo4 N12 92.9(2) . . y
N10 Mo4 N12 93.6(2) . . y
O4 Mo4 N12 85.5(2) . . y
N8 Mo4 N12 170.6(2) . . y
Mo4 Mo3 N9 92.5(2) . . y
Mo4 Mo3 N7 93.4(2) . . y
N9 Mo3 N7 94.2(2) . . y
Mo4 Mo3 O3 90.77(13) . . y
N9 Mo3 O3 176.6(2) . . y
N7 Mo3 O3 86.7(2) . . y
Mo4 Mo3 N11 92.8(2) . . y
N9 Mo3 N11 92.4(2) . . y
N7 Mo3 N11 170.7(2) . . y
O3 Mo3 N11 86.3(2) . . y
C98E Cl2 C95 90.9(28) . . n
C96 Cl3A C97K 144.1(19) . . n
C54A O11A C57A 117.6(23) . . n
N7 C51A C52A 120.2(37) . . n
N7 C51A C56A 128.7(30) . . n
C52A C51A C56A 111.1(37) . . n
C53A C52A C51A 124.9(32) . . n
C52A C53A C54A 120.0(37) . . n
C55A C54A O11A 116.7(18) . . n
C55A C54A C53A 117.8(29) . . n
O11A C54A C53A 125.5(30) . . n
C56A C55A C54A 120.3(21) . . n
C55A C56A C51A 125.8(27) . . n
C57B O11B C54B 128.9(100) . . n
C56B C51B C52B 135.9(100) . . n
C56B C51B N7 114.6(100) . . n
C52B C51B N7 109.4(100) . . n
C51B C52B C53B 104.4(100) . . n
C54B C53B C52B 123.1(100) . . n
C53B C54B C55B 126.8(100) . . n
C53B C54B O11B 112.8(100) . . n
C55B C54B O11B 120.0(77) . . n
C54B C55B C56B 115.5(80) . . n
C51B C56B C55B 113.6(100) . . n
C91A O16A C94A 118.1(18) . . n
C90A C89A C88 118.1(19) . . n
C89A C90A C91A 121.4(22) . . n
O16A C91A C92A 125.6(20) . . n
O16A C91A C90A 115.7(19) . . n
C92A C91A C90A 118.7(21) . . n
C93 C92A C91A 118.6(21) . . n
C91B O16B C94B 120.7(42) . . n
C90B C89B C88 125.9(52) . . n
C91B C90B C89B 124.3(65) . . n
C90B C91B C92B 119.9(63) . . n
C90B C91B O16B 124.7(53) . . n
C92B C91B O16B 115.3(52) . . n
C91B C92B C93 122.3(54) . . n
C1 O1 Mo1 116.7(4) . . y
C1 O2 Mo2 116.9(4) . . y
C2 O3 Mo3 117.9(4) . . y
C2 O4 Mo4 116.6(4) . . y
C9 O5 C12 117.6(9) . . n
C19 O6 C16 117.7(13) . . n
C24 O7 C27 117.9(7) . . n
C34B O8 C31 135.7(26) . . n
C34A O8 C31 122.4(12) . . n
C39 O9 C42 117.3(6) . . n
C46 O10 C49 117.3(9) . . n
C61 O12 C64 117.4(7) . . n
C69 O13 C72 117.6(9) . . n
C76 O14 C79 117.7(10) . . n
C84 O15 C87 117.9(7) . . n
C5 N1 C6 116.5(6) . . y
C5 N1 Mo1 117.8(5) . . y
C6 N1 Mo1 125.4(4) . . y
C5 N2 C13 117.4(6) . . y
C5 N2 Mo2 116.8(5) . . y
C13 N2 Mo2 124.5(5) . . y
C20 N3 C21 117.9(6) . . y
C20 N3 Mo1 117.9(5) . . y
C21 N3 Mo1 124.1(4) . . y
C20 N4 C28 117.1(6) . . y
C20 N4 Mo2 116.5(4) . . y
C28 N4 Mo2 126.4(5) . . y
C35 N5 C36 116.5(6) . . y
C35 N5 Mo1 115.9(5) . . y
C36 N5 Mo1 126.3(4) . . y
C35 N6 C43 116.9(6) . . y
C35 N6 Mo2 118.4(5) . . y
C43 N6 Mo2 124.5(5) . . y
C50 N7 C51A 115.4(22) . . y
C50 N7 C51B 118.9(67) . . y
C50 N7 Mo3 116.7(5) . . y
C51A N7 Mo3 127.8(21) . . y
C51B N7 Mo3 122.8(67) . . y
C50 N8 C58 117.2(6) . . y
C50 N8 Mo4 117.4(5) . . y
C58 N8 Mo4 123.8(5) . . y
C65 N9 C66 116.8(6) . . y
C65 N9 Mo3 117.5(5) . . y
C66 N9 Mo3 125.7(5) . . y
C65 N10 C73 119.3(7) . . y
C65 N10 Mo4 117.8(5) . . y
C73 N10 Mo4 122.2(5) . . y
C80 N11 C81 117.0(6) . . y
C80 N11 Mo3 117.0(5) . . y
C81 N11 Mo3 124.7(5) . . y
C80 N12 C88 117.8(7) . . y
C80 N12 Mo4 116.8(5) . . y
C88 N12 Mo4 125.0(5) . . y
O1 C1 O2 122.9(6) . . y
O1 C1 C3 117.6(6) . . y
O2 C1 C3 119.5(6) . . y
O3 C2 O4 121.7(6) . . y
O3 C2 C4 120.7(6) . . y
O4 C2 C4 117.6(6) . . y
C4 C3 C1 114.7(6) . . y
C2 C4 C3 114.2(6) . . y
N2 C5 N1 119.7(7) . . y
C7 C6 C11 119.3(7) . . n
C7 C6 N1 118.4(7) . . n
C11 C6 N1 122.2(7) . . n
C6 C7 C8 120.8(8) . . n
C9 C8 C7 119.2(9) . . n
C10 C9 C8 119.7(8) . . n
C10 C9 O5 116.2(10) . . n
C8 C9 O5 124.1(10) . . n
C9 C10 C11 121.9(9) . . n
C6 C11 C10 119.0(9) . . n
C18 C13 C14 117.4(8) . . n
C18 C13 N2 124.2(7) . . n
C14 C13 N2 118.3(8) . . n
C15 C14 C13 119.7(10) . . n
C14 C15 C16 119.3(11) . . n
C17 C16 C15 121.1(10) . . n
C17 C16 O6 125.2(13) . . n
C15 C16 O6 113.7(12) . . n
C16 C17 C18 119.2(11) . . n
C13 C18 C17 123.2(9) . . n
N3 C20 N4 120.1(6) . . y
C22 C21 C26 118.6(7) . . n
C22 C21 N3 122.3(6) . . n
C26 C21 N3 119.1(6) . . n
C23 C22 C21 121.0(7) . . n
C22 C23 C24 120.4(7) . . n
O7 C24 C25 124.2(8) . . n
O7 C24 C23 116.0(8) . . n
C25 C24 C23 119.8(7) . . n
C24 C25 C26 119.9(7) . . n
C25 C26 C21 120.2(7) . . n
C33 C28 C29 119.1(8) . . n
C33 C28 N4 119.9(7) . . n
C29 C28 N4 121.0(7) . . n
C28 C29 C30 120.1(10) . . n
C31 C30 C29 118.9(10) . . n
C32 C31 O8 121.9(11) . . n
C32 C31 C30 120.3(9) . . n
O8 C31 C30 117.7(11) . . n
C31 C32 C33 120.1(10) . . n
C28 C33 C32 121.4(9) . . n
N6 C35 N5 119.9(7) . . y
C41 C36 C37 117.6(7) . . n
C41 C36 N5 122.1(6) . . n
C37 C36 N5 120.3(7) . . n
C38 C37 C36 120.5(7) . . n
C37 C38 C39 120.7(7) . . n
C40 C39 O9 124.1(7) . . n
C40 C39 C38 119.4(7) . . n
O9 C39 C38 116.5(7) . . n
C39 C40 C41 119.8(8) . . n
C36 C41 C40 121.4(7) . . n
C44 C43 C48 118.1(8) . . n
C44 C43 N6 124.8(7) . . n
C48 C43 N6 117.2(7) . . n
C43 C44 C45 120.0(9) . . n
C46 C45 C44 122.1(9) . . n
C47 C46 C45 118.9(9) . . n
C47 C46 O10 124.5(10) . . n
C45 C46 O10 116.6(10) . . n
C46 C47 C48 120.1(9) . . n
C43 C48 C47 120.8(9) . . n
N7 C50 N8 119.5(7) . . y
C63 C58 C59 117.9(7) . . n
C63 C58 N8 122.7(7) . . n
C59 C58 N8 119.4(6) . . n
C60 C59 C58 121.0(8) . . n
C59 C60 C61 120.4(8) . . n
C62 C61 O12 125.4(8) . . n
C62 C61 C60 119.6(8) . . n
O12 C61 C60 114.9(8) . . n
C61 C62 C63 119.8(8) . . n
C58 C63 C62 121.1(8) . . n
N9 C65 N10 119.4(7) . . y
C71 C66 C67 118.2(8) . . n
C71 C66 N9 118.9(7) . . n
C67 C66 N9 122.9(8) . . n
C66 C67 C68 119.3(9) . . n
C69 C68 C67 121.8(9) . . n
C68 C69 C70 120.4(9) . . n
C68 C69 O13 115.6(9) . . n
C70 C69 O13 124.0(11) . . n
C69 C70 C71 119.2(9) . . n
C66 C71 C70 120.7(8) . . n
C78 C73 C74 119.4(8) . . n
C78 C73 N10 123.3(8) . . n
C74 C73 N10 117.1(8) . . n
C73 C74 C75 119.6(9) . . n
C74 C75 C76 120.4(10) . . n
C77 C76 O14 117.6(10) . . n
C77 C76 C75 119.4(9) . . n
O14 C76 C75 123.0(11) . . n
C78 C77 C76 120.3(9) . . n
C77 C78 C73 120.9(10) . . n
N12 C80 N11 120.2(7) . . y
C82 C81 C86 117.6(8) . . n
C82 C81 N11 123.4(7) . . n
C86 C81 N11 119.0(7) . . n
C81 C82 C83 122.4(9) . . n
C84 C83 C82 119.5(9) . . n
C83 C84 C85 119.8(8) . . n
C83 C84 O15 124.5(8) . . n
C85 C84 O15 115.7(8) . . n
C84 C85 C86 120.1(8) . . n
C81 C86 C85 120.3(8) . . n
C93 C88 C89B 112.9(25) . . n
C93 C88 C89A 119.0(12) . . n
C93 C88 N12 122.9(7) . . n
C89B C88 N12 122.1(26) . . n
C89A C88 N12 117.8(11) . . n
C92A C93 C88 123.9(12) . . n
C88 C93 C92B 113.7(23) . . n
Cl1 C95 Cl2 114.0(13) . . n
C97B C97A C97C 27.5(48) . . n
C97A C97B C97C 142.1(64) . . n
C97A C97B C97D 150.4(31) . . n
C97C C97B C97D 40.1(55) . . n
C97D C97C C97B 93.2(95) . . n
C97D C97C C97E 71.5(76) . . n
C97B C97C C97E 155.3(100) . . n
C97D C97C C97A 100.1(91) . . n
C97B C97C C97A 10.4(19) . . n
C97E C97C C97A 152.0(89) . . n
C97D C97C C97F 66.1(66) . . n
C97B C97C C97F 126.0(85) . . n
C97E C97C C97F 30.2(29) . . n
C97A C97C C97F 121.8(70) . . n
C97C C97D C97E 62.0(72) . . n
C97C C97D C97F 76.7(70) . . n
C97E C97D C97F 33.2(9) . . n
C97C C97D C97B 46.7(71) . . n
C97E C97D C97B 106.4(14) . . n
C97F C97D C97B 106.4(14) . . n
C97F C97E C97G 114.7(22) . . n
C97F C97E C97C 102.2(54) . . n
C97G C97E C97C 143.0(54) . . n
C97F C97E C97D 87.2(19) . . n
C97G C97E C97D 132.4(16) . . n
C97C C97E C97D 46.5(50) . . n
C97E C97F C97D 59.6(17) . . n
C97E C97F C97G 37.3(14) . . n
C97D C97F C97G 88.5(15) . . n
C97E C97F C97C 47.5(41) . . n
C97D C97F C97C 37.2(37) . . n
C97G C97F C97C 84.8(42) . . n
C97E C97G C97I 124.7(21) . . n
C97E C97G C97H 161.3(20) . . n
C97I C97G C97H 70.8(16) . . n
C97E C97G C97F 28.0(10) . . n
C97I C97G C97F 136.5(19) . . n
C97H C97G C97F 147.3(17) . . n
C97K C97H C97N 85.3(33) . . n
C97K C97H C97M 38.1(28) . . n
C97N C97H C97M 66.2(19) . . n
C97K C97H C97J 56.4(27) . . n
C97N C97H C97J 28.9(14) . . n
C97M C97H C97J 45.6(15) . . n
C97K C97H C97G 138.0(34) . . n
C97N C97H C97G 84.7(19) . . n
C97M C97H C97G 150.2(22) . . n
C97J C97H C97G 105.1(20) . . n
C97K C97H C97O 35.2(28) . . n
C97N C97H C97O 51.7(16) . . n
C97M C97H C97O 24.1(11) . . n
C97J C97H C97O 24.8(11) . . n
C97G C97H C97O 128.7(19) . . n
C97K C97H C97I 98.4(31) . . n
C97N C97H C97I 67.0(15) . . n
C97M C97H C97I 116.3(20) . . n
C97J C97H C97I 73.3(15) . . n
C97G C97H C97I 40.6(9) . . n
C97O C97H C97I 92.2(15) . . n
C97G C97I C97N 87.7(17) . . n
C97G C97I C97H 68.6(15) . . n
C97N C97I C97H 44.3(11) . . n
C97N C97J C97O 143.5(49) . . n
C97N C97J C97M 107.3(37) . . n
C97O C97J C97M 36.6(22) . . n
C97N C97J C97K 109.0(43) . . n
C97O C97J C97K 53.6(31) . . n
C97M C97J C97K 43.8(24) . . n
C97N C97J C97H 60.9(29) . . n
C97O C97J C97H 96.5(32) . . n
C97M C97J C97H 67.1(21) . . n
C97K C97J C97H 48.2(24) . . n
C97M C97K C97O 42.5(28) . . n
C97M C97K C97H 91.4(48) . . n
C97O C97K C97H 105.0(47) . . n
C97M C97K C97J 60.5(35) . . n
C97O C97K C97J 34.8(21) . . n
C97H C97K C97J 75.3(34) . . n
C97M C97K C97N 65.5(35) . . n
C97O C97K C97N 55.8(28) . . n
C97H C97K C97N 51.2(24) . . n
C97J C97K C97N 24.2(17) . . n
C97M C97K Cl3A 129.8(49) . . n
C97O C97K Cl3A 92.4(36) . . n
C97H C97K Cl3A 127.7(40) . . n
C97J C97K Cl3A 96.6(30) . . n
C97N C97K Cl3A 112.2(27) . . n
C97O C97M C97K 77.5(41) . . n
C97O C97M C97J 37.7(24) . . n
C97K C97M C97J 75.7(35) . . n
C97O C97M C97H 97.7(32) . . n
C97K C97M C97H 50.6(34) . . n
C97J C97M C97H 67.3(19) . . n
C97O C97M C97N 64.2(28) . . n
C97K C97M C97N 81.5(38) . . n
C97J C97M C97N 26.7(15) . . n
C97H C97M C97N 51.1(14) . . n
C97J C97N C97H 90.2(33) . . n
C97J C97N C97O 18.4(25) . . n
C97H C97N C97O 80.5(19) . . n
C97J C97N C97M 46.0(27) . . n
C97H C97N C97M 62.7(18) . . n
C97O C97N C97M 27.8(11) . . n
C97J C97N C97K 46.8(31) . . n
C97H C97N C97K 43.5(19) . . n
C97O C97N C97K 38.3(19) . . n
C97M C97N C97K 33.0(18) . . n
C97J C97N C97I 96.6(31) . . n
C97H C97N C97I 68.7(16) . . n
C97O C97N C97I 107.2(16) . . n
C97M C97N C97I 115.0(17) . . n
C97K C97N C97I 82.0(20) . . n
C97M C97O C97J 105.7(40) . . n
C97M C97O C97K 60.0(34) . . n
C97J C97O C97K 91.6(37) . . n
C97M C97O C97N 88.0(30) . . n
C97J C97O C97N 18.1(25) . . n
C97K C97O C97N 85.9(33) . . n
C97M C97O C97H 58.2(28) . . n
C97J C97O C97H 58.6(27) . . n
C97K C97O C97H 39.8(29) . . n
C97N C97O C97H 47.8(13) . . n
C98B C98A C98D 55.7(39) . . n
C98B C98A C98H 54.4(43) . . n
C98D C98A C98H 87.6(40) . . n
C98B C98A C98C 125.2(48) . . n
C98D C98A C98C 99.3(34) . . n
C98H C98A C98C 79.7(36) . . n
C98D C98B C98A 65.9(45) . . n
C98D C98B C98H 110.6(68) . . n
C98A C98B C98H 84.9(59) . . n
C98G C98C C98E 161.7(51) . . n
C98G C98C C98F 27.9(25) . . n
C98E C98C C98F 157.6(45) . . n
C98G C98C C98A 102.9(38) . . n
C98E C98C C98A 95.4(36) . . n
C98F C98C C98A 85.1(25) . . n
C98B C98D C98A 58.3(38) . . n
C98B C98D C98H 39.6(43) . . n
C98A C98D C98H 56.5(32) . . n
C98C C98E Cl2 129.0(50) . . n
C98G C98F C98C 46.3(40) . . n
C98G C98F C98H 118.7(57) . . n
C98C C98F C98H 86.9(36) . . n
C98F C98G C98C 105.9(56) . . n
C98B C98H C98A 40.7(36) . . n
C98B C98H C98F 135.3(68) . . n
C98A C98H C98F 107.4(48) . . n
C98B C98H C98D 29.8(35) . . n
C98A C98H C98D 35.8(23) . . n
C98F C98H C98D 105.6(44) . . 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 2.0920(8) . y
Mo1 N3 2.117(5) . y
Mo1 O1 2.124(4) . y
Mo1 N1 2.130(6) . y
Mo1 N5 2.158(6) . y
Mo2 N6 2.123(6) . y
Mo2 N4 2.133(6) . y
Mo2 O2 2.138(5) . y
Mo2 N2 2.143(6) . y
Mo4 Mo3 2.0904(9) . y
Mo4 N10 2.116(6) . y
Mo4 O4 2.122(4) . y
Mo4 N8 2.135(6) . y
Mo4 N12 2.152(6) . y
Mo3 N9 2.127(6) . y
Mo3 N7 2.137(6) . y
Mo3 O3 2.142(5) . y
Mo3 N11 2.144(6) . y
Cl1 C95 1.68(2) . n
Cl2 C98E 1.42(6) . n
Cl2 C95 1.72(3) . n
Cl3A C96 1.5505(10) . n
Cl3A C97K 2.04(5) . n
Cl3B C96 1.5502(11) . n
Cl4A C96 1.5498(10) . n
Cl4B C96 1.5507(10) . n
O11A C54A 1.38(2) . n
O11A C57A 1.46(4) . n
C51A N7 1.38(5) . y
C51A C52A 1.41(5) . n
C51A C56A 1.42(6) . n
C52A C53A 1.35(6) . n
C53A C54A 1.41(6) . n
C54A C55A 1.37(3) . n
C55A C56A 1.34(4) . n
O11B C57B 0.96(17) . n
O11B C54B 1.42(10) . n
C51B C56B 1.20(23) . n
C51B C52B 1.36(19) . n
C51B N7 1.58(17) . y
C52B C53B 1.60(23) . n
C53B C54B 1.16(26) . n
C54B C55B 1.31(15) . n
C55B C56B 1.55(16) . n
O16A C91A 1.36(2) . n
O16A C94A 1.38(3) . n
C89A C90A 1.36(4) . n
C89A C88 1.42(3) . n
C90A C91A 1.44(3) . n
C91A C92A 1.38(3) . n
C92A C93 1.35(3) . n
O16B C91B 1.42(6) . n
O16B C94B 1.43(6) . n
C89B C90B 1.37(9) . n
C89B C88 1.38(6) . n
C90B C91B 1.12(8) . n
C91B C92B 1.31(7) . n
C92B C93 1.56(6) . n
C34A O8 1.31(2) . n
C34B O8 1.13(5) . n
O1 C1 1.255(8) . y
O2 C1 1.267(8) . y
O3 C2 1.267(8) . y
O4 C2 1.280(8) . y
O5 C9 1.380(10) . n
O5 C12 1.418(14) . n
O6 C19 1.37(2) . n
O6 C16 1.408(13) . n
O7 C24 1.370(9) . n
O7 C27 1.402(11) . n
O8 C31 1.382(11) . n
O9 C39 1.383(9) . n
O9 C42 1.428(10) . n
O10 C46 1.365(10) . n
O10 C49 1.412(15) . n
O12 C61 1.368(9) . n
O12 C64 1.438(11) . n
O13 C69 1.384(11) . n
O13 C72 1.414(13) . n
O14 C76 1.383(11) . n
O14 C79 1.402(14) . n
O15 C84 1.400(10) . n
O15 C87 1.408(11) . n
N1 C5 1.330(9) . y
N1 C6 1.435(9) . y
N2 C5 1.321(9) . y
N2 C13 1.430(9) . y
N3 C20 1.315(8) . y
N3 C21 1.426(9) . y
N4 C20 1.335(9) . y
N4 C28 1.446(9) . y
N5 C35 1.344(9) . y
N5 C36 1.415(8) . y
N6 C35 1.318(9) . y
N6 C43 1.433(9) . y
N7 C50 1.333(9) . y
N8 C50 1.337(9) . y
N8 C58 1.441(9) . y
N9 C65 1.321(10) . y
N9 C66 1.431(9) . y
N10 C65 1.325(9) . y
N10 C73 1.432(10) . y
N11 C80 1.333(9) . y
N11 C81 1.435(9) . y
N12 C80 1.328(9) . y
N12 C88 1.418(9) . y
C1 C3 1.508(10) . y
C2 C4 1.486(10) . y
C3 C4 1.500(10) . y
C6 C7 1.374(11) . n
C6 C11 1.383(11) . n
C7 C8 1.402(11) . n
C8 C9 1.366(13) . n
C9 C10 1.363(14) . n
C10 C11 1.384(12) . n
C13 C18 1.353(12) . n
C13 C14 1.422(12) . n
C14 C15 1.392(13) . n
C15 C16 1.40(2) . n
C16 C17 1.33(2) . n
C17 C18 1.389(13) . n
C21 C22 1.383(10) . n
C21 C26 1.400(10) . n
C22 C23 1.371(11) . n
C23 C24 1.389(11) . n
C24 C25 1.372(11) . n
C25 C26 1.398(10) . n
C28 C33 1.357(11) . n
C28 C29 1.390(12) . n
C29 C30 1.404(12) . n
C30 C31 1.393(15) . n
C31 C32 1.355(14) . n
C32 C33 1.389(12) . n
C36 C41 1.384(10) . n
C36 C37 1.392(10) . n
C37 C38 1.378(10) . n
C38 C39 1.385(11) . n
C39 C40 1.362(11) . n
C40 C41 1.394(11) . n
C43 C44 1.359(11) . n
C43 C48 1.375(11) . n
C44 C45 1.402(12) . n
C45 C46 1.350(14) . n
C46 C47 1.343(14) . n
C47 C48 1.421(11) . n
C58 C63 1.376(11) . n
C58 C59 1.396(11) . n
C59 C60 1.368(11) . n
C60 C61 1.382(12) . n
C61 C62 1.368(12) . n
C62 C63 1.397(11) . n
C66 C71 1.389(11) . n
C66 C67 1.392(11) . n
C67 C68 1.405(13) . n
C68 C69 1.339(14) . n
C69 C70 1.366(13) . n
C70 C71 1.418(11) . n
C73 C78 1.389(12) . n
C73 C74 1.391(12) . n
C74 C75 1.394(12) . n
C75 C76 1.394(14) . n
C76 C77 1.381(14) . n
C77 C78 1.376(12) . n
C81 C82 1.348(12) . n
C81 C86 1.382(11) . n
C82 C83 1.393(12) . n
C83 C84 1.340(12) . n
C84 C85 1.370(12) . n
C85 C86 1.392(12) . n
C88 C93 1.373(10) . n
C97A C97B 0.51(2) . n
C97A C97C 1.74(14) . n
C97B C97C 1.31(14) . n
C97B C97D 1.79(3) . n
C97C C97D 1.16(12) . n
C97C C97E 1.41(14) . n
C97C C97F 1.87(14) . n
C97D C97E 1.51(2) . n
C97D C97F 1.75(3) . n
C97E C97F 0.96(2) . n
C97E C97G 1.24(2) . n
C97F C97G 1.86(3) . n
C97G C97I 1.28(2) . n
C97G C97H 1.82(3) . n
C97H C97K 1.22(5) . n
C97H C97N 1.39(3) . n
C97H C97M 1.58(4) . n
C97H C97J 1.59(4) . n
C97H C97O 1.85(4) . n
C97H C97I 1.85(3) . n
C97I C97N 1.83(3) . n
C97J C97N 0.77(3) . n
C97J C97O 0.78(3) . n
C97J C97M 1.23(3) . n
C97J C97K 1.37(5) . n
C97K C97M 0.98(6) . n
C97K C97O 1.10(6) . n
C97K C97N 1.77(6) . n
C97M C97O 0.76(3) . n
C97M C97N 1.63(3) . n
C97N C97O 1.47(3) . n
C98A C98B 0.97(5) . n
C98A C98D 1.04(4) . n
C98A C98H 1.48(8) . n
C98A C98C 1.99(5) . n
C98B C98D 0.94(6) . n
C98B C98H 1.21(8) . n
C98C C98G 1.26(6) . n
C98C C98E 1.61(7) . n
C98C C98F 1.68(6) . n
C98D C98H 1.78(8) . n
C98F C98G 0.82(5) . n
C98F C98H 1.61(8) . n
