#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:07:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179468 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/65/4336588.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_4336588
loop_
_publ_author_name
'Xuan Xiao'
'Chun Y. Liu'
'Qiao He'
'Mei Juan Han'
'Miao Meng'
'Hao Lei'
'Xin Lu'
_publ_section_title
;
 Control of the Charge Distribution and Modulation of the Class II-III
 Transition in Weakly Coupled Mo2-Mo2 Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12624
_journal_page_last               12633
_journal_paper_doi               10.1021/ic4017855
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2(SOCC6H4COS) 4.5CH2Cl2'
_chemical_formula_sum            'C102.5 H102 Cl9 Mo4 N12 O14 S2'
_chemical_formula_weight         2494.03
_chemical_name_common            '[Mo2(DAniF)3]2(SOCCH4COS) 4.5CH2Cl2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.699(5)
_cell_angle_beta                 101.997(4)
_cell_angle_gamma                101.522(5)
_cell_formula_units_Z            1
_cell_length_a                   11.3042(6)
_cell_length_b                   14.4059(8)
_cell_length_c                   18.3542(9)
_cell_measurement_reflns_used    15395
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.8202
_cell_measurement_theta_min      3.2692
_cell_volume                     2741.3(3)
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45667
_diffrn_reflns_theta_full        66.93
_diffrn_reflns_theta_max         66.93
_diffrn_reflns_theta_min         3.27
_diffrn_standards_number         45667
_exptl_absorpt_coefficient_mu    6.570
_exptl_absorpt_correction_T_max  0.7790
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       needle
_exptl_crystal_F_000             1263
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.614
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         9614
_refine_ls_number_restraints     1640
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1020P)²+8.1307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                8036
_reflns_number_total             9614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4017855_si_001_1.cif
_cod_data_source_block           OSOS
_cod_original_cell_volume        2741.3(2)
_cod_database_code               4336588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.80604(4) -0.69911(3) 0.27515(2) 0.02932(15) Uani 1 1 d . A 1
Mo2 Mo 0.73752(4) -0.58909(3) 0.23586(2) 0.02984(15) Uani 1 1 d . A 1
S1 S 0.58847(13) -0.70949(10) 0.11739(8) 0.0379(3) Uani 1 1 d . A 1
O5 O 0.6908(4) -0.9579(3) 0.5406(3) 0.0480(10) Uani 1 1 d . A 1
O2 O 0.8257(5) -0.3603(4) -0.0486(3) 0.0633(14) Uani 1 1 d . A 1
O6 O 0.2717(4) -0.3533(3) 0.3037(3) 0.0474(10) Uani 1 1 d . A 1
O3 O 1.3592(4) -0.7242(3) 0.4711(3) 0.0426(10) Uani 1 1 d . A 1
O1 O 1.2668(4) -0.9413(3) 0.2316(3) 0.0538(11) Uani 1 1 d . A 1
O7 O 0.6903(3) -0.8248(3) 0.1849(2) 0.0339(8) Uani 1 1 d . A 1
O4 O 0.8775(5) -0.0713(3) 0.3594(4) 0.0742(17) Uani 1 1 d . A 1
N1 N 0.9401(4) -0.6983(3) 0.2088(3) 0.0327(10) Uani 1 1 d . A 1
N6 N 0.5999(4) -0.5961(3) 0.3003(3) 0.0305(9) Uani 1 1 d . A 1
N2 N 0.8724(4) -0.5747(3) 0.1687(3) 0.0332(10) Uani 1 1 d . A 1
N5 N 0.6790(4) -0.7121(3) 0.3460(3) 0.0303(9) Uani 1 1 d . A 1
N3 N 0.9446(4) -0.5903(3) 0.3715(3) 0.0295(9) Uani 1 1 d . A 1
N4 N 0.8658(4) -0.4686(3) 0.3327(2) 0.0278(9) Uani 1 1 d . A 1
C3 C 0.6010(5) -0.6546(4) 0.3457(3) 0.0323(10) Uani 1 1 d U A 1
H3A H 0.5469 -0.6556 0.3775 0.039 Uiso 1 1 calc R A 1
C2 C 0.9497(5) -0.4943(4) 0.3805(3) 0.0335(11) Uani 1 1 d U A 1
H2A H 1.0120 -0.4459 0.4203 0.040 Uiso 1 1 calc R A 1
C1 C 0.9463(5) -0.6353(4) 0.1673(3) 0.0366(11) Uani 1 1 d U A 1
H1A H 1.0027 -0.6333 0.1370 0.044 Uiso 1 1 calc R A 1
C11 C 1.0263(5) -0.7573(4) 0.2125(3) 0.0359(11) Uani 1 1 d U A 1
C21 C 0.8629(6) -0.5196(5) 0.1137(3) 0.0381(11) Uani 1 1 d U A 1
C31 C 1.0514(5) -0.6170(4) 0.4062(3) 0.0330(10) Uani 1 1 d U A 1
C51 C 0.6822(5) -0.7718(4) 0.3971(3) 0.0308(10) Uani 1 1 d U A 1
C61 C 0.5142(5) -0.5364(4) 0.3006(3) 0.0309(10) Uani 1 1 d U A 1
C24 C 0.8383(7) -0.4077(5) 0.0078(4) 0.0492(13) Uani 1 1 d U A 1
C22 C 0.8579(7) -0.5604(5) 0.0365(4) 0.0503(13) Uani 1 1 d U A 1
H22A H 0.8612 -0.6257 0.0193 0.060 Uiso 1 1 calc R A 1
C23 C 0.8478(7) -0.5044(6) -0.0155(4) 0.0565(14) Uani 1 1 d U A 1
H23A H 0.8475 -0.5320 -0.0668 0.068 Uiso 1 1 calc R A 1
C26 C 0.8542(6) -0.4230(5) 0.1363(4) 0.0470(12) Uani 1 1 d U A 1
H26A H 0.8564 -0.3949 0.1879 0.056 Uiso 1 1 calc R A 1
C25 C 0.8425(7) -0.3666(6) 0.0847(4) 0.0522(13) Uani 1 1 d U A 1
H25A H 0.8376 -0.3017 0.1018 0.063 Uiso 1 1 calc R A 1
C56 C 0.6792(5) -0.7367(4) 0.4736(3) 0.0352(11) Uani 1 1 d U A 1
H56A H 0.6760 -0.6716 0.4924 0.042 Uiso 1 1 calc R A 1
C55 C 0.6809(5) -0.7970(4) 0.5227(4) 0.0382(11) Uani 1 1 d U A 1
H55A H 0.6772 -0.7723 0.5735 0.046 Uiso 1 1 calc R A 1
C54 C 0.6880(5) -0.8931(4) 0.4963(4) 0.0385(11) Uani 1 1 d U A 1
C53 C 0.6965(6) -0.9290(4) 0.4204(4) 0.0400(12) Uani 1 1 d U A 1
H53A H 0.7039 -0.9931 0.4026 0.048 Uiso 1 1 calc R A 1
C41 C 0.8748(5) -0.3665(4) 0.3429(3) 0.0331(10) Uani 1 1 d U A 1
C52 C 0.6938(5) -0.8690(4) 0.3718(3) 0.0366(11) Uani 1 1 d U A 1
H52A H 0.6997 -0.8933 0.3214 0.044 Uiso 1 1 calc R A 1
C64 C 0.3506(5) -0.4144(4) 0.2981(3) 0.0370(11) Uani 1 1 d U A 1
C66 C 0.4317(6) -0.5418(4) 0.2311(4) 0.0404(11) Uani 1 1 d U A 1
H66A H 0.4316 -0.5861 0.1851 0.049 Uiso 1 1 calc R A 1
C63 C 0.4362(5) -0.4067(4) 0.3667(3) 0.0370(11) Uani 1 1 d U A 1
H63A H 0.4394 -0.3603 0.4124 0.044 Uiso 1 1 calc R A 1
C62 C 0.5167(5) -0.4669(4) 0.3681(3) 0.0359(11) Uani 1 1 d U A 1
H62A H 0.5733 -0.4608 0.4147 0.043 Uiso 1 1 calc R A 1
C35 C 1.2722(5) -0.6052(4) 0.4297(3) 0.0372(11) Uani 1 1 d U A 1
H35A H 1.3519 -0.5727 0.4294 0.045 Uiso 1 1 calc R A 1
C34 C 1.2551(5) -0.6896(4) 0.4538(3) 0.0350(11) Uani 1 1 d U A 1
C36 C 1.1710(5) -0.5690(4) 0.4062(3) 0.0365(11) Uani 1 1 d U A 1
H36A H 1.1829 -0.5120 0.3902 0.044 Uiso 1 1 calc R A 1
C33 C 1.1375(5) -0.7350(4) 0.4581(3) 0.0386(12) Uani 1 1 d U A 1
H33A H 1.1263 -0.7897 0.4769 0.046 Uiso 1 1 calc R A 1
C32 C 1.0371(5) -0.6981(4) 0.4341(3) 0.0349(11) Uani 1 1 d U A 1
H32A H 0.9582 -0.7287 0.4369 0.042 Uiso 1 1 calc R A 1
C65 C 0.3493(6) -0.4818(4) 0.2294(4) 0.0427(12) Uani 1 1 d U A 1
H65A H 0.2937 -0.4868 0.1826 0.051 Uiso 1 1 calc R A 1
C43 C 0.9916(6) -0.1948(5) 0.3803(4) 0.0443(13) Uani 1 1 d U A 1
H43A H 1.0681 -0.1473 0.4015 0.053 Uiso 1 1 calc R A 1
C45 C 0.7705(6) -0.2385(5) 0.3259(4) 0.0508(13) Uani 1 1 d U A 1
H45A H 0.6967 -0.2206 0.3104 0.061 Uiso 1 1 calc R A 1
C46 C 0.7666(6) -0.3367(4) 0.3189(4) 0.0421(12) Uani 1 1 d U A 1
H46A H 0.6901 -0.3842 0.2977 0.051 Uiso 1 1 calc R A 1
C42 C 0.9862(6) -0.2932(4) 0.3734(3) 0.0394(11) Uani 1 1 d U A 1
H42A H 1.0600 -0.3107 0.3899 0.047 Uiso 1 1 calc R A 1
C44 C 0.8832(6) -0.1666(5) 0.3557(4) 0.0487(13) Uani 1 1 d U A 1
C37 C 1.3410(6) -0.8192(5) 0.4832(5) 0.0531(16) Uani 1 1 d U A 1
H37A H 1.4202 -0.8347 0.4948 0.080 Uiso 1 1 calc R A 1
H37B H 1.2860 -0.8678 0.4371 0.080 Uiso 1 1 calc R A 1
H37C H 1.3045 -0.8192 0.5260 0.080 Uiso 1 1 calc R A 1
C16 C 1.1535(5) -0.7194(4) 0.2249(3) 0.0395(11) Uani 1 1 d U A 1
H16A H 1.1845 -0.6529 0.2292 0.047 Uiso 1 1 calc R A 1
C15 C 1.2359(5) -0.7786(5) 0.2310(4) 0.0414(12) Uani 1 1 d U A 1
H15A H 1.3211 -0.7517 0.2386 0.050 Uiso 1 1 calc R A 1
C14 C 1.1925(6) -0.8764(5) 0.2257(4) 0.0419(12) Uani 1 1 d U A 1
C4 C 0.6139(5) -0.8196(4) 0.1257(3) 0.0370(12) Uani 1 1 d U A 1
C5 C 0.5543(5) -0.9121(4) 0.0613(3) 0.0408(13) Uani 1 1 d U A 1
C7 C 0.4643(6) -0.9155(5) -0.0042(4) 0.0533(16) Uani 1 1 d U . 1
H7A H 0.4394 -0.8587 -0.0078 0.064 Uiso 1 1 calc R . 1
C12 C 0.9836(6) -0.8572(5) 0.2084(4) 0.0469(13) Uani 1 1 d U A 1
H12A H 0.8988 -0.8841 0.2016 0.056 Uiso 1 1 calc R A 1
C13 C 1.0652(6) -0.9161(5) 0.2144(4) 0.0503(14) Uani 1 1 d U A 1
H13A H 1.0350 -0.9824 0.2109 0.060 Uiso 1 1 calc R A 1
C17 C 1.3961(6) -0.9019(6) 0.2456(6) 0.070(2) Uani 1 1 d U A 1
H17A H 1.4382 -0.9531 0.2486 0.105 Uiso 1 1 calc R A 1
H17B H 1.4268 -0.8497 0.2938 0.105 Uiso 1 1 calc R A 1
H17C H 1.4118 -0.8760 0.2039 0.105 Uiso 1 1 calc R A 1
C6 C 0.5889(6) -0.9974(5) 0.0644(4) 0.0536(16) Uani 1 1 d U . 1
H6A H 0.6491 -0.9968 0.1077 0.064 Uiso 1 1 calc R . 1
C67 C 0.1759(7) -0.3644(6) 0.2361(4) 0.0584(17) Uani 1 1 d U A 1
H67A H 0.1279 -0.3176 0.2479 0.088 Uiso 1 1 calc R A 1
H67B H 0.1219 -0.4304 0.2193 0.088 Uiso 1 1 calc R A 1
H67C H 0.2131 -0.3528 0.1955 0.088 Uiso 1 1 calc R A 1
C47 C 0.9906(8) 0.0025(5) 0.3856(5) 0.068(2) Uani 1 1 d U A 1
H47A H 0.9742 0.0653 0.3856 0.102 Uiso 1 1 calc R A 1
H47B H 1.0430 -0.0123 0.3518 0.102 Uiso 1 1 calc R A 1
H47C H 1.0324 0.0050 0.4375 0.102 Uiso 1 1 calc R A 1
C57 C 0.6632(8) -0.9282(5) 0.6135(4) 0.0575(17) Uani 1 1 d U A 1
H57A H 0.6679 -0.9786 0.6393 0.086 Uiso 1 1 calc R A 1
H57B H 0.5803 -0.9188 0.6051 0.086 Uiso 1 1 calc R A 1
H57C H 0.7228 -0.8674 0.6453 0.086 Uiso 1 1 calc R A 1
C27 C 0.8019(8) -0.2655(6) -0.0282(5) 0.0662(19) Uani 1 1 d U A 1
H27A H 0.7950 -0.2398 -0.0722 0.099 Uiso 1 1 calc R A 1
H27B H 0.8697 -0.2214 0.0143 0.099 Uiso 1 1 calc R A 1
H27C H 0.7251 -0.2714 -0.0130 0.099 Uiso 1 1 calc R A 1
Cl1 Cl 0.1397(6) -0.1963(4) 0.1129(4) 0.0902(13) Uani 0.50 1 d PDU B 1
C1S C 0.231(2) -0.119(2) 0.0691(13) 0.129(3) Uani 0.50 1 d PDU B 1
H1SA H 0.2606 -0.0513 0.1025 0.155 Uiso 0.50 1 calc PR B 1
H1SB H 0.3024 -0.1431 0.0603 0.155 Uiso 0.50 1 calc PR B 1
Cl2 Cl 0.1268(7) -0.1262(6) -0.0215(4) 0.1207(19) Uani 0.50 1 d PDU B 1
Cl3 Cl 0.1756(18) -0.1754(13) -0.0003(11) 0.139(3) Uani 0.25 1 d PU C 2
C2S C 0.190(6) -0.074(5) 0.060(4) 0.132(4) Uani 0.25 1 d PU C 2
H2SA H 0.2740 -0.0318 0.0727 0.158 Uiso 0.25 1 calc PR C 2
H2SB H 0.1705 -0.0837 0.1068 0.158 Uiso 0.25 1 calc PR C 2
Cl4 Cl 0.0876(18) -0.0282(14) 0.0133(11) 0.139(3) Uani 0.25 1 d PU . 2
Cl5 Cl 0.1485(18) 0.0105(14) 0.0146(11) 0.141(4) Uani 0.25 1 d PU D 3
C3S C 0.093(5) -0.177(4) 0.150(3) 0.120(5) Uani 0.25 1 d PDU E 3
Cl6 Cl 0.173(2) -0.1674(15) 0.0771(12) 0.143(4) Uani 0.25 1 d PDU E 3
Cl7 Cl 0.4531(15) -0.2026(11) 0.2126(8) 0.118(3) Uani 0.25 1 d PDU F 4
C4S C 0.419(4) -0.255(3) 0.1118(14) 0.114(3) Uani 0.25 1 d PDU F 4
H4SA H 0.3305 -0.2880 0.0908 0.137 Uiso 0.25 1 calc PR F 4
H4SB H 0.4398 -0.2040 0.0871 0.137 Uiso 0.25 1 calc PR F 4
Cl8 Cl 0.5064(13) -0.3412(10) 0.0924(7) 0.112(3) Uani 0.25 1 d PDU F 4
Cl9 Cl 0.5109(14) -0.1480(12) 0.2199(10) 0.136(4) Uani 0.25 1 d PDU G 5
C5S C 0.632(3) -0.066(2) 0.201(3) 0.117(4) Uani 0.25 1 d PDU G 5
Cl10 Cl 0.7354(13) -0.1348(10) 0.1698(8) 0.114(3) Uani 0.25 1 d PDU G 5
Cl11 Cl 0.5010(11) -0.5114(10) 0.0577(8) 0.087(2) Uani 0.25 1 d PU . 6
C6S C 0.480(5) -0.416(4) 0.028(3) 0.099(3) Uani 0.25 1 d PU . 6
Cl12 Cl 0.5855(13) -0.2555(10) 0.1298(7) 0.107(2) Uani 0.25 1 d PU H 6
Cl13 Cl 0.4130(14) -0.1638(11) 0.1953(9) 0.120(3) Uani 0.25 1 d PDU I 7
C7S C 0.493(3) -0.244(2) 0.151(3) 0.109(3) Uani 0.25 1 d PDU I 7
H7SA H 0.4451 -0.2766 0.0976 0.131 Uiso 0.25 1 calc PR I 7
H7SB H 0.4978 -0.2943 0.1778 0.131 Uiso 0.25 1 calc PR I 7
Cl14 Cl 0.6470(14) -0.1810(12) 0.1536(8) 0.117(3) Uani 0.25 1 d PDU I 7
Cl16 Cl 0.5270(12) -0.4600(10) 0.1001(7) 0.0980(19) Uani 0.25 1 d PDU . 8
C8S C 0.527(4) -0.527(3) 0.0035(15) 0.075(3) Uani 0.25 1 d PDU . 8
Cl15 Cl 0.5057(13) -0.5521(10) 0.0272(8) 0.091(3) Uani 0.25 1 d PU . 8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
Mo2 Mo1 O7 98.76(10) . .
Mo2 Mo1 N1 93.38(12) . .
O7 Mo1 N1 86.98(16) . .
Mo2 Mo1 N5 92.82(12) . .
O7 Mo1 N5 92.03(15) . .
N1 Mo1 N5 173.80(16) . .
Mo2 Mo1 N3 91.69(12) . .
O7 Mo1 N3 169.12(15) . .
N1 Mo1 N3 89.40(17) . .
N5 Mo1 N3 90.46(16) . .
Mo1 Mo2 N6 92.10(12) . .
Mo1 Mo2 N2 91.43(12) . .
N6 Mo2 N2 176.46(16) . .
Mo1 Mo2 N4 93.61(11) . .
N6 Mo2 N4 89.81(16) . .
N2 Mo2 N4 89.77(17) . .
Mo1 Mo2 S1 93.38(4) . .
N6 Mo2 S1 92.22(12) . .
N2 Mo2 S1 87.76(13) . .
N4 Mo2 S1 172.64(12) . .
C4 S1 Mo2 102.8(2) . .
C54 O5 C57 116.6(5) . .
C24 O2 C27 117.1(5) . .
C64 O6 C67 117.9(5) . .
C34 O3 C37 117.5(5) . .
C14 O1 C17 116.5(5) . .
C4 O7 Mo1 123.4(3) . .
C44 O4 C47 117.5(6) . .
C1 N1 C11 120.1(5) . .
C1 N1 Mo1 117.4(4) . .
C11 N1 Mo1 122.4(4) . .
C3 N6 C61 118.8(5) . .
C3 N6 Mo2 117.7(4) . .
C61 N6 Mo2 123.4(4) . .
C1 N2 C21 119.8(5) . .
C1 N2 Mo2 117.6(4) . .
C21 N2 Mo2 120.9(3) . .
C3 N5 C51 119.3(5) . .
C3 N5 Mo1 117.1(4) . .
C51 N5 Mo1 123.3(3) . .
C2 N3 C31 119.4(4) . .
C2 N3 Mo1 118.8(3) . .
C31 N3 Mo1 118.2(3) . .
C2 N4 C41 118.6(5) . .
C2 N4 Mo2 115.7(4) . .
C41 N4 Mo2 125.3(3) . .
N6 C3 N5 120.1(5) . .
N4 C2 N3 119.9(5) . .
N1 C1 N2 120.1(5) . .
C16 C11 C12 117.7(5) . .
C16 C11 N1 122.8(5) . .
C12 C11 N1 119.4(5) . .
C26 C21 C22 117.9(6) . .
C26 C21 N2 120.0(5) . .
C22 C21 N2 122.1(6) . .
C32 C31 C36 118.6(5) . .
C32 C31 N3 119.9(5) . .
C36 C31 N3 121.2(5) . .
C56 C51 C52 117.8(5) . .
C56 C51 N5 122.1(5) . .
C52 C51 N5 120.1(5) . .
C62 C61 C66 118.6(5) . .
C62 C61 N6 121.4(5) . .
C66 C61 N6 119.8(5) . .
O2 C24 C25 125.0(6) . .
O2 C24 C23 116.2(6) . .
C25 C24 C23 118.8(6) . .
C21 C22 C23 120.4(6) . .
C24 C23 C22 121.1(6) . .
C21 C26 C25 122.3(6) . .
C24 C25 C26 119.5(7) . .
C51 C56 C55 121.2(5) . .
C54 C55 C56 120.3(6) . .
O5 C54 C55 124.4(5) . .
O5 C54 C53 116.0(5) . .
C55 C54 C53 119.6(6) . .
C52 C53 C54 119.7(5) . .
C42 C41 C46 116.9(5) . .
C42 C41 N4 123.9(5) . .
C46 C41 N4 119.2(5) . .
C53 C52 C51 121.3(5) . .
O6 C64 C63 116.1(5) . .
O6 C64 C65 124.7(5) . .
C63 C64 C65 119.2(5) . .
C61 C66 C65 121.0(5) . .
C62 C63 C64 120.9(5) . .
C63 C62 C61 120.7(5) . .
C34 C35 C36 120.0(5) . .
O3 C34 C35 116.1(5) . .
O3 C34 C33 123.9(5) . .
C35 C34 C33 120.0(5) . .
C35 C36 C31 120.5(5) . .
C32 C33 C34 119.3(5) . .
C31 C32 C33 121.4(5) . .
C66 C65 C64 119.6(5) . .
C42 C43 C44 120.2(6) . .
C46 C45 C44 120.5(6) . .
C45 C46 C41 121.6(6) . .
C43 C42 C41 122.2(6) . .
O4 C44 C45 116.1(6) . .
O4 C44 C43 125.2(6) . .
C45 C44 C43 118.6(6) . .
C11 C16 C15 121.3(6) . .
C14 C15 C16 120.3(6) . .
C15 C14 O1 124.9(5) . .
C15 C14 C13 119.6(5) . .
O1 C14 C13 115.6(6) . .
O7 C4 C5 117.4(5) . .
O7 C4 S1 121.5(4) . .
C5 C4 S1 121.0(4) . .
C6 C5 C7 117.9(6) . .
C6 C5 C4 120.2(6) . .
C7 C5 C4 121.8(6) . .
C6 C7 C5 120.9(6) 2_635 .
C13 C12 C11 121.1(6) . .
C12 C13 C14 120.0(6) . .
C5 C6 C7 121.2(6) . 2_635
Cl2 C1S Cl1 105.6(11) . .
Cl3 C2S Cl4 103(4) . .
C2S Cl4 Cl4 158(3) . 2
Cl8 C4S Cl7 109.5(15) . .
Cl9 C5S Cl10 107.6(14) . .
C6S Cl11 C6S 98(2) . 2_645
C6S Cl11 Cl11 51.4(19) . 2_645
C6S Cl11 Cl11 46.7(17) 2_645 2_645
Cl11 C6S Cl11 82(2) . 2_645
Cl13 C7S Cl14 112.6(15) . .
Cl15 Cl16 C8S 21.8(15) . .
Cl15 Cl16 C8S 50.4(14) . 2_645
C8S Cl16 C8S 36(2) . 2_645
Cl15 Cl16 Cl15 57.4(8) . 2_645
C8S Cl16 Cl15 38.8(13) . 2_645
C8S Cl16 Cl15 12.2(16) 2_645 2_645
Cl15 C8S C8S 108(6) . 2_645
Cl15 C8S Cl15 134(5) . 2_645
C8S C8S Cl15 26(3) 2_645 2_645
Cl15 C8S Cl16 60(2) . .
C8S C8S Cl16 73(2) 2_645 .
Cl15 C8S Cl16 90.6(16) 2_645 .
Cl15 C8S Cl16 133(5) . 2_645
C8S C8S Cl16 71(3) 2_645 2_645
Cl15 C8S Cl16 56.2(14) 2_645 2_645
Cl16 C8S Cl16 144(2) . 2_645
C8S Cl15 C8S 46(5) . 2_645
C8S Cl15 Cl16 98(3) . .
C8S Cl15 Cl16 73.4(12) 2_645 .
C8S Cl15 Cl15 32(3) . 2_645
C8S Cl15 Cl15 14.1(15) 2_645 2_645
Cl16 Cl15 Cl15 80.7(10) . 2_645
C8S Cl15 Cl16 35(4) . 2_645
C8S Cl15 Cl16 50.6(9) 2_645 2_645
Cl16 Cl15 Cl16 122.6(8) . 2_645
Cl15 Cl15 Cl16 41.8(6) 2_645 2_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.1051(6) .
Mo1 O7 2.113(4) .
Mo1 N1 2.133(5) .
Mo1 N5 2.138(4) .
Mo1 N3 2.143(4) .
Mo2 N6 2.143(4) .
Mo2 N2 2.160(4) .
Mo2 N4 2.176(4) .
Mo2 S1 2.4694(14) .
S1 C4 1.704(6) .
O5 C54 1.377(7) .
O5 C57 1.423(8) .
O2 C24 1.370(8) .
O2 C27 1.422(9) .
O6 C64 1.375(7) .
O6 C67 1.420(8) .
O3 C34 1.374(7) .
O3 C37 1.420(8) .
O1 C14 1.383(7) .
O1 C17 1.403(8) .
O7 C4 1.267(7) .
O4 C44 1.374(8) .
O4 C47 1.398(9) .
N1 C1 1.316(8) .
N1 C11 1.417(7) .
N6 C3 1.317(7) .
N6 C61 1.418(7) .
N2 C1 1.323(7) .
N2 C21 1.424(7) .
N5 C3 1.325(7) .
N5 C51 1.416(7) .
N3 C2 1.341(7) .
N3 C31 1.412(7) .
N4 C2 1.325(7) .
N4 C41 1.418(7) .
C11 C16 1.381(8) .
C11 C12 1.401(9) .
C21 C26 1.384(9) .
C21 C22 1.384(8) .
C31 C32 1.376(8) .
C31 C36 1.391(8) .
C51 C56 1.384(8) .
C51 C52 1.409(8) .
C61 C62 1.388(8) .
C61 C66 1.390(8) .
C24 C25 1.382(9) .
C24 C23 1.389(10) .
C22 C23 1.390(10) .
C26 C25 1.389(9) .
C56 C55 1.392(8) .
C55 C54 1.379(8) .
C54 C53 1.397(8) .
C53 C52 1.381(8) .
C41 C42 1.382(8) .
C41 C46 1.396(8) .
C64 C63 1.385(8) .
C64 C65 1.393(8) .
C66 C65 1.392(8) .
C63 C62 1.376(8) .
C35 C34 1.380(8) .
C35 C36 1.381(8) .
C34 C33 1.386(8) .
C33 C32 1.381(8) .
C43 C42 1.380(8) .
C43 C44 1.388(9) .
C45 C46 1.381(9) .
C45 C44 1.383(9) .
C16 C15 1.388(8) .
C15 C14 1.369(9) .
C14 C13 1.391(9) .
C4 C5 1.480(8) .
C5 C6 1.372(9) .
C5 C7 1.388(9) .
C7 C6 1.387(9) 2_635
C12 C13 1.377(9) .
C6 C7 1.387(9) 2_635
Cl1 C1S 1.804(18) .
C1S Cl2 1.794(18) .
Cl3 C2S 1.56(6) .
C2S Cl4 1.63(7) .
Cl4 Cl4 2.29(4) 2
C3S Cl6 1.77(2) .
Cl7 C4S 1.751(19) .
C4S Cl8 1.747(19) .
Cl9 C5S 1.77(2) .
C5S Cl10 1.777(19) .
Cl11 C6S 1.63(5) .
Cl11 C6S 1.75(5) 2_645
Cl11 Cl11 2.22(2) 2_645
C6S Cl11 1.75(5) 2_645
Cl13 C7S 1.751(19) .
C7S Cl14 1.785(19) .
Cl16 Cl15 1.583(17) .
Cl16 C8S 1.809(19) .
Cl16 C8S 1.82(4) 2_645
Cl16 Cl15 2.34(2) 2_645
C8S Cl15 0.68(4) .
C8S C8S 1.11(8) 2_645
C8S Cl15 1.47(4) 2_645
C8S Cl16 1.82(4) 2_645
Cl15 C8S 1.47(4) 2_645
Cl15 Cl15 2.00(2) 2_645
Cl15 Cl16 2.34(2) 2_645
