#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:37:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179386 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/83/4328338.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_4328338
loop_
_publ_author_name
'Zhong Fei Tan'
'Chun Y. Liu'
'Ziyun Li'
'Miao Meng'
'Ng Seik Weng'
_publ_section_title
;
 Abnormally Long-Range Diamagnetic Anisotropy Induced by Cyclic dδ-pππ
 Conjugation within a Six-Membered Dimolybdenum/Chalcogen Ring
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2212
_journal_page_last               2221
_journal_paper_doi               10.1021/ic2021947
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2(SeH)2, 2CH2Cl2'
_chemical_formula_sum            'C92 H96 Cl4 Mo4 N12 O12 Se2'
_chemical_formula_weight         2245.29
_chemical_name_common            '[Mo2(DAniF)3]2(SeH)2, 2CH2Cl2'
_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                106.856(2)
_cell_angle_beta                 110.300(2)
_cell_angle_gamma                104.309(2)
_cell_formula_units_Z            1
_cell_length_a                   13.7167(17)
_cell_length_b                   14.1504(18)
_cell_length_c                   14.4465(18)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.39
_cell_volume                     2320.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16103
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         'non area detector'
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.7156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.898
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         10335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0625P)²+13.8373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                8811
_reflns_number_total             10335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2021947_si_001_1.cif
_cod_data_source_block           '[Mo2(DAniF)3]2(SeH)2'
_cod_database_code               4328338
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
Mo1 Mo 0.12024(3) 0.13122(3) 0.21029(3) 0.01925(10) Uani 1 1 d .
Mo2 Mo 0.15233(3) -0.01007(3) 0.17127(3) 0.01894(10) Uani 1 1 d .
Se1 Se -0.02154(4) 0.13187(4) 0.03494(3) 0.02108(11) Uani 1 1 d .
C41 C 0.3119(4) -0.0289(3) 0.3755(3) 0.0207(8) Uani 1 1 d .
Cl1 Cl 0.41095(18) 0.36647(17) 0.88519(18) 0.0658(5) Uani 1 1 d .
Cl2 Cl 0.2787(2) 0.18260(19) 0.67592(17) 0.0742(6) Uani 1 1 d .
N1 N -0.0101(3) 0.0590(3) 0.2477(3) 0.0194(7) Uani 1 1 d .
N6 N 0.2857(3) 0.0592(3) 0.1367(3) 0.0189(7) Uani 1 1 d .
N5 N 0.2531(3) 0.2136(3) 0.1825(3) 0.0198(7) Uani 1 1 d .
N2 N 0.0262(3) -0.0947(3) 0.2073(3) 0.0200(7) Uani 1 1 d .
N3 N 0.2336(3) 0.1943(3) 0.3803(3) 0.0212(7) Uani 1 1 d .
C2 C 0.2828(4) 0.1300(4) 0.4105(4) 0.0226(9) Uani 1 1 d .
H2A H 0.3283 0.1494 0.4851 0.027 Uiso 1 1 calc R
O6 O 0.5691(3) -0.1451(3) 0.0564(3) 0.0304(8) Uani 1 1 d .
C31 C 0.2641(4) 0.2963(4) 0.4625(4) 0.0237(9) Uani 1 1 d .
N4 N 0.2679(3) 0.0406(3) 0.3370(3) 0.0219(7) Uani 1 1 d .
C51 C 0.2725(4) 0.3169(4) 0.1816(4) 0.0217(9) Uani 1 1 d .
C61 C 0.3615(4) 0.0128(3) 0.1146(3) 0.0192(8) Uani 1 1 d .
C1 C 0.3092(4) 0.1599(4) 0.1478(4) 0.0218(9) Uani 1 1 d .
H1A H 0.3659 0.1933 0.1310 0.026 Uiso 1 1 calc R
C21 C 0.0005(4) -0.2019(4) 0.1983(4) 0.0205(8) Uani 1 1 d .
C26 C 0.0689(4) -0.2534(4) 0.1772(4) 0.0248(9) Uani 1 1 d .
H26A H 0.1318 -0.2156 0.1703 0.030 Uiso 1 1 calc R
C3 C -0.0271(4) -0.0368(4) 0.2457(4) 0.0211(8) Uani 1 1 d .
H3A H -0.0771 -0.0659 0.2713 0.025 Uiso 1 1 calc R
O2 O -0.0715(4) -0.5185(3) 0.1655(4) 0.0415(10) Uani 1 1 d .
O4 O 0.4427(3) -0.2394(3) 0.4747(3) 0.0341(8) Uani 1 1 d .
C24 C -0.0430(4) -0.4152(4) 0.1752(4) 0.0275(10) Uani 1 1 d .
C11 C -0.0577(4) 0.1212(4) 0.3022(4) 0.0210(8) Uani 1 1 d .
C63 C 0.3903(4) -0.1466(4) 0.0326(4) 0.0245(9) Uani 1 1 d .
H63A H 0.3602 -0.2211 -0.0118 0.029 Uiso 1 1 calc R
O1 O -0.1681(4) 0.3324(4) 0.4636(3) 0.0474(11) Uani 1 1 d .
O5 O 0.3166(4) 0.6207(3) 0.1865(4) 0.0433(10) Uani 1 1 d .
C44 C 0.3986(4) -0.1691(4) 0.4474(4) 0.0256(9) Uani 1 1 d .
C64 C 0.5055(4) -0.0880(4) 0.0783(4) 0.0239(9) Uani 1 1 d .
C62 C 0.3193(4) -0.0982(4) 0.0508(4) 0.0213(8) Uani 1 1 d .
H62A H 0.2410 -0.1399 0.0202 0.026 Uiso 1 1 calc R
C25 C 0.0492(5) -0.3589(4) 0.1657(4) 0.0296(10) Uani 1 1 d .
H25A H 0.0981 -0.3918 0.1516 0.036 Uiso 1 1 calc R
C54 C 0.3020(4) 0.5192(4) 0.1803(4) 0.0288(10) Uani 1 1 d .
C53 C 0.3113(5) 0.5037(4) 0.2731(4) 0.0309(11) Uani 1 1 d .
H53A H 0.3280 0.5623 0.3367 0.037 Uiso 1 1 calc R
C66 C 0.4772(4) 0.0707(4) 0.1589(4) 0.0224(9) Uani 1 1 d .
H66A H 0.5076 0.1455 0.2025 0.027 Uiso 1 1 calc R
C65 C 0.5493(4) 0.0218(4) 0.1410(4) 0.0253(9) Uani 1 1 d .
H65A H 0.6276 0.0629 0.1714 0.030 Uiso 1 1 calc R
C42 C 0.2946(4) -0.0551(4) 0.4565(4) 0.0277(10) Uani 1 1 d .
H42A H 0.2516 -0.0259 0.4867 0.033 Uiso 1 1 calc R
C36 C 0.3694(5) 0.3515(4) 0.5505(4) 0.0310(11) Uani 1 1 d .
H36A H 0.4263 0.3235 0.5553 0.037 Uiso 1 1 calc R
C45 C 0.4151(4) -0.1450(4) 0.3656(4) 0.0279(10) Uani 1 1 d .
H45A H 0.4552 -0.1770 0.3334 0.033 Uiso 1 1 calc R
C22 C -0.0918(4) -0.2607(4) 0.2058(5) 0.0305(11) Uani 1 1 d .
H22A H -0.1414 -0.2282 0.2188 0.037 Uiso 1 1 calc R
C52 C 0.2967(4) 0.4042(4) 0.2738(4) 0.0269(10) Uani 1 1 d .
H52A H 0.3032 0.3948 0.3379 0.032 Uiso 1 1 calc R
C16 C -0.0426(5) 0.1330(4) 0.4067(4) 0.0302(10) Uani 1 1 d .
H16A H -0.0079 0.0930 0.4394 0.036 Uiso 1 1 calc R
C46 C 0.3739(4) -0.0752(4) 0.3306(4) 0.0257(9) Uani 1 1 d .
H46A H 0.3875 -0.0585 0.2759 0.031 Uiso 1 1 calc R
C14 C -0.1313(5) 0.2607(4) 0.4143(4) 0.0322(11) Uani 1 1 d .
C12 C -0.1113(4) 0.1787(4) 0.2551(4) 0.0255(9) Uani 1 1 d .
H12A H -0.1227 0.1710 0.1842 0.031 Uiso 1 1 calc R
C67 C 0.6877(4) -0.0872(5) 0.1082(4) 0.0333(11) Uani 1 1 d .
H67A H 0.7243 -0.1352 0.0871 0.050 Uiso 1 1 calc R
H67B H 0.7155 -0.0581 0.1870 0.050 Uiso 1 1 calc R
H67C H 0.7052 -0.0283 0.0862 0.050 Uiso 1 1 calc R
C33 C 0.2084(5) 0.4385(5) 0.5372(5) 0.0409(13) Uani 1 1 d .
H33A H 0.1536 0.4693 0.5311 0.049 Uiso 1 1 calc R
C43 C 0.3387(5) -0.1227(4) 0.4934(4) 0.0306(10) Uani 1 1 d .
H43A H 0.3280 -0.1373 0.5501 0.037 Uiso 1 1 calc R
O3 O 0.3274(5) 0.5827(4) 0.7054(4) 0.0705(18) Uani 1 1 d .
C15 C -0.0787(5) 0.2034(5) 0.4628(4) 0.0350(12) Uani 1 1 d .
H15A H -0.0674 0.2123 0.5339 0.042 Uiso 1 1 calc R
C23 C -0.1133(5) -0.3647(4) 0.1950(5) 0.0375(12) Uani 1 1 d .
H23A H -0.1768 -0.4024 0.2011 0.045 Uiso 1 1 calc R
C13 C -0.1481(4) 0.2469(4) 0.3109(4) 0.0291(10) Uani 1 1 d .
H13A H -0.1856 0.2849 0.2774 0.035 Uiso 1 1 calc R
C55 C 0.2791(5) 0.4341(5) 0.0881(5) 0.0362(12) Uani 1 1 d .
H55A H 0.2744 0.4443 0.0247 0.043 Uiso 1 1 calc R
C32 C 0.1833(4) 0.3426(4) 0.4556(4) 0.0295(10) Uani 1 1 d .
H32A H 0.1112 0.3076 0.3944 0.035 Uiso 1 1 calc R
C34 C 0.3111(5) 0.4896(5) 0.6267(4) 0.0415(14) Uani 1 1 d .
C56 C 0.2630(5) 0.3338(4) 0.0891(4) 0.0325(11) Uani 1 1 d .
H56A H 0.2450 0.2750 0.0250 0.039 Uiso 1 1 calc R
C57 C 0.2851(7) 0.6330(6) 0.0882(6) 0.0510(16) Uani 1 1 d .
H57A H 0.2994 0.7085 0.1030 0.077 Uiso 1 1 calc R
H57B H 0.2047 0.5895 0.0408 0.077 Uiso 1 1 calc R
H57C H 0.3293 0.6094 0.0526 0.077 Uiso 1 1 calc R
C35 C 0.3930(5) 0.4476(4) 0.6323(4) 0.0365(12) Uani 1 1 d .
H35A H 0.4659 0.4847 0.6924 0.044 Uiso 1 1 calc R
C27 C -0.0024(6) -0.5728(5) 0.1427(6) 0.0477(15) Uani 1 1 d .
H27A H -0.0316 -0.6456 0.1378 0.072 Uiso 1 1 calc R
H27B H 0.0750 -0.5340 0.2009 0.072 Uiso 1 1 calc R
H27C H -0.0031 -0.5762 0.0738 0.072 Uiso 1 1 calc R
C47 C 0.4529(6) -0.2473(6) 0.5734(5) 0.0433(14) Uani 1 1 d .
H47A H 0.4853 -0.3003 0.5828 0.065 Uiso 1 1 calc R
H47B H 0.3782 -0.2697 0.5711 0.065 Uiso 1 1 calc R
H47C H 0.5021 -0.1775 0.6343 0.065 Uiso 1 1 calc R
C17 C -0.1231(7) 0.3736(6) 0.5786(5) 0.0575(19) Uani 1 1 d .
H17A H -0.1563 0.4237 0.6031 0.086 Uiso 1 1 calc R
H17B H -0.0411 0.4111 0.6116 0.086 Uiso 1 1 calc R
H17C H -0.1411 0.3144 0.6001 0.086 Uiso 1 1 calc R
C37 C 0.4140(7) 0.6220(6) 0.8059(6) 0.0593(19) Uani 1 1 d .
H37A H 0.4144 0.6882 0.8524 0.089 Uiso 1 1 calc R
H37B H 0.4854 0.6369 0.8013 0.089 Uiso 1 1 calc R
H37C H 0.4049 0.5691 0.8368 0.089 Uiso 1 1 calc R
C1S C 0.4138(7) 0.2692(7) 0.7775(7) 0.062(2) Uani 1 1 d .
H1SA H 0.4560 0.3059 0.7461 0.075 Uiso 1 1 calc R
H1SC H 0.4541 0.2272 0.8063 0.075 Uiso 1 1 calc R
H1 H 0.068(6) 0.201(5) 0.038(5) 0.043(18) Uiso 1 1 d .
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'
Se Se -0.0929 2.2259 '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'
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'
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 N5 91.95(10) . .
Mo2 Mo1 N1 91.33(10) . .
N5 Mo1 N1 175.88(14) . .
Mo2 Mo1 N3 93.95(10) . .
N5 Mo1 N3 90.30(14) . .
N1 Mo1 N3 87.00(14) . .
Mo2 Mo1 Se1 109.83(2) . .
N5 Mo1 Se1 87.65(10) . .
N1 Mo1 Se1 93.57(10) . .
N3 Mo1 Se1 156.19(10) . .
Mo1 Mo2 N4 90.87(10) . .
Mo1 Mo2 N6 92.88(10) . .
N4 Mo2 N6 91.58(14) . .
Mo1 Mo2 N2 93.82(10) . .
N4 Mo2 N2 86.31(14) . .
N6 Mo2 N2 173.00(14) . .
Mo1 Mo2 Se1 108.25(2) . 2
N4 Mo2 Se1 160.55(10) . 2
N6 Mo2 Se1 90.94(10) . 2
N2 Mo2 Se1 88.88(10) . 2
Mo1 Se1 Mo2 141.61(2) . 2
Mo1 Se1 H1 87(3) . .
Mo2 Se1 H1 105(3) 2 .
C42 C41 C46 117.9(4) . .
C42 C41 N4 122.2(4) . .
C46 C41 N4 119.9(4) . .
C3 N1 C11 117.3(4) . .
C3 N1 Mo1 118.9(3) . .
C11 N1 Mo1 121.7(3) . .
C1 N6 C61 115.6(4) . .
C1 N6 Mo2 117.2(3) . .
C61 N6 Mo2 126.8(3) . .
C1 N5 C51 117.5(4) . .
C1 N5 Mo1 118.3(3) . .
C51 N5 Mo1 123.4(3) . .
C3 N2 C21 119.6(4) . .
C3 N2 Mo2 115.1(3) . .
C21 N2 Mo2 125.2(3) . .
C2 N3 C31 117.1(4) . .
C2 N3 Mo1 115.3(3) . .
C31 N3 Mo1 127.6(3) . .
N4 C2 N3 119.8(4) . .
N4 C2 H2A 120.1 . .
N3 C2 H2A 120.1 . .
C64 O6 C67 116.4(4) . .
C36 C31 C32 118.1(4) . .
C36 C31 N3 122.7(4) . .
C32 C31 N3 119.2(4) . .
C2 N4 C41 116.6(4) . .
C2 N4 Mo2 119.8(3) . .
C41 N4 Mo2 122.2(3) . .
C56 C51 C52 117.9(4) . .
C56 C51 N5 122.0(4) . .
C52 C51 N5 120.1(4) . .
C66 C61 C62 117.7(4) . .
C66 C61 N6 123.2(4) . .
C62 C61 N6 118.9(4) . .
N5 C1 N6 119.7(4) . .
N5 C1 H1A 120.2 . .
N6 C1 H1A 120.2 . .
C26 C21 C22 117.0(4) . .
C26 C21 N2 118.7(4) . .
C22 C21 N2 124.3(4) . .
C21 C26 C25 122.5(4) . .
C21 C26 H26A 118.7 . .
C25 C26 H26A 118.7 . .
N1 C3 N2 120.4(4) . .
N1 C3 H3A 119.8 . .
N2 C3 H3A 119.8 . .
C24 O2 C27 117.4(5) . .
C44 O4 C47 118.0(4) . .
O2 C24 C25 124.9(5) . .
O2 C24 C23 116.3(5) . .
C25 C24 C23 118.8(5) . .
C12 C11 C16 118.9(4) . .
C12 C11 N1 119.7(4) . .
C16 C11 N1 121.2(4) . .
C62 C63 C64 120.9(4) . .
C62 C63 H63A 119.6 . .
C64 C63 H63A 119.6 . .
C14 O1 C17 117.9(5) . .
C54 O5 C57 117.0(5) . .
O4 C44 C43 125.3(4) . .
O4 C44 C45 115.6(4) . .
C43 C44 C45 119.1(4) . .
O6 C64 C63 116.0(4) . .
O6 C64 C65 124.4(4) . .
C63 C64 C65 119.6(4) . .
C63 C62 C61 120.7(4) . .
C63 C62 H62A 119.7 . .
C61 C62 H62A 119.7 . .
C24 C25 C26 119.2(5) . .
C24 C25 H25A 120.4 . .
C26 C25 H25A 120.4 . .
O5 C54 C55 123.7(5) . .
O5 C54 C53 116.6(5) . .
C55 C54 C53 119.7(4) . .
C52 C53 C54 120.6(5) . .
C52 C53 H53A 119.7 . .
C54 C53 H53A 119.7 . .
C65 C66 C61 121.7(4) . .
C65 C66 H66A 119.1 . .
C61 C66 H66A 119.1 . .
C66 C65 C64 119.4(4) . .
C66 C65 H65A 120.3 . .
C64 C65 H65A 120.3 . .
C43 C42 C41 121.5(4) . .
C43 C42 H42A 119.3 . .
C41 C42 H42A 119.3 . .
C31 C36 C35 120.7(5) . .
C31 C36 H36A 119.6 . .
C35 C36 H36A 119.6 . .
C46 C45 C44 121.0(4) . .
C46 C45 H45A 119.5 . .
C44 C45 H45A 119.5 . .
C23 C22 C21 121.8(5) . .
C23 C22 H22A 119.1 . .
C21 C22 H22A 119.1 . .
C53 C52 C51 120.9(5) . .
C53 C52 H52A 119.6 . .
C51 C52 H52A 119.6 . .
C15 C16 C11 120.1(5) . .
C15 C16 H16A 120.0 . .
C11 C16 H16A 120.0 . .
C45 C46 C41 120.5(4) . .
C45 C46 H46A 119.8 . .
C41 C46 H46A 119.8 . .
O1 C14 C13 116.4(5) . .
O1 C14 C15 124.0(5) . .
C13 C14 C15 119.7(5) . .
C13 C12 C11 120.4(4) . .
C13 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
O6 C67 H67A 109.5 . .
O6 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
O6 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C34 C33 C32 120.9(5) . .
C34 C33 H33A 119.6 . .
C32 C33 H33A 119.6 . .
C42 C43 C44 120.1(5) . .
C42 C43 H43A 120.0 . .
C44 C43 H43A 120.0 . .
C37 O3 C34 119.3(5) . .
C14 C15 C16 120.0(5) . .
C14 C15 H15A 120.0 . .
C16 C15 H15A 120.0 . .
C22 C23 C24 120.7(5) . .
C22 C23 H23A 119.6 . .
C24 C23 H23A 119.6 . .
C14 C13 C12 121.0(5) . .
C14 C13 H13A 119.5 . .
C12 C13 H13A 119.5 . .
C54 C55 C56 119.4(5) . .
C54 C55 H55A 120.3 . .
C56 C55 H55A 120.3 . .
C33 C32 C31 120.4(5) . .
C33 C32 H32A 119.8 . .
C31 C32 H32A 119.8 . .
C33 C34 O3 116.9(5) . .
C33 C34 C35 119.3(5) . .
O3 C34 C35 123.8(5) . .
C55 C56 C51 121.7(5) . .
C55 C56 H56A 119.2 . .
C51 C56 H56A 119.2 . .
O5 C57 H57A 109.5 . .
O5 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
O5 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C34 C35 C36 120.5(5) . .
C34 C35 H35A 119.8 . .
C36 C35 H35A 119.8 . .
O2 C27 H27A 109.5 . .
O2 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O2 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O4 C47 H47A 109.5 . .
O4 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O4 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O1 C17 H17A 109.5 . .
O1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O3 C37 H37A 109.5 . .
O3 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O3 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
Cl2 C1S Cl1 112.1(4) . .
Cl2 C1S H1SA 109.2 . .
Cl1 C1S H1SA 109.2 . .
Cl2 C1S H1SC 109.2 . .
Cl1 C1S H1SC 109.2 . .
H1SA C1S H1SC 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.1124(5) .
Mo1 N5 2.139(4) .
Mo1 N1 2.150(4) .
Mo1 N3 2.154(4) .
Mo1 Se1 2.6083(6) .
Mo2 N4 2.138(4) .
Mo2 N6 2.142(4) .
Mo2 N2 2.159(4) .
Mo2 Se1 2.6171(6) 2
Se1 Mo2 2.6171(6) 2
Se1 H1 1.34(7) .
C41 C42 1.402(6) .
C41 C46 1.408(6) .
C41 N4 1.421(6) .
Cl1 C1S 1.773(8) .
Cl2 C1S 1.742(10) .
N1 C3 1.307(6) .
N1 C11 1.434(5) .
N6 C1 1.328(6) .
N6 C61 1.436(5) .
N5 C1 1.325(6) .
N5 C51 1.424(6) .
N2 C3 1.351(6) .
N2 C21 1.425(6) .
N3 C2 1.342(6) .
N3 C31 1.426(6) .
C2 N4 1.308(6) .
C2 H2A 0.9500 .
O6 C64 1.381(6) .
O6 C67 1.421(6) .
C31 C36 1.381(7) .
C31 C32 1.409(7) .
C51 C56 1.393(7) .
C51 C52 1.394(7) .
C61 C66 1.396(6) .
C61 C62 1.412(6) .
C1 H1A 0.9500 .
C21 C26 1.383(6) .
C21 C22 1.391(6) .
C26 C25 1.399(7) .
C26 H26A 0.9500 .
C3 H3A 0.9500 .
O2 C24 1.368(6) .
O2 C27 1.423(7) .
O4 C44 1.368(6) .
O4 C47 1.424(6) .
C24 C25 1.391(7) .
C24 C23 1.392(7) .
C11 C12 1.391(6) .
C11 C16 1.405(6) .
C63 C62 1.374(6) .
C63 C64 1.390(7) .
C63 H63A 0.9500 .
O1 C14 1.369(6) .
O1 C17 1.425(7) .
O5 C54 1.371(6) .
O5 C57 1.410(8) .
C44 C43 1.393(7) .
C44 C45 1.395(7) .
C64 C65 1.393(7) .
C62 H62A 0.9500 .
C25 H25A 0.9500 .
C54 C55 1.384(8) .
C54 C53 1.390(7) .
C53 C52 1.375(7) .
C53 H53A 0.9500 .
C66 C65 1.390(7) .
C66 H66A 0.9500 .
C65 H65A 0.9500 .
C42 C43 1.386(7) .
C42 H42A 0.9500 .
C36 C35 1.391(7) .
C36 H36A 0.9500 .
C45 C46 1.385(7) .
C45 H45A 0.9500 .
C22 C23 1.378(7) .
C22 H22A 0.9500 .
C52 H52A 0.9500 .
C16 C15 1.396(7) .
C16 H16A 0.9500 .
C46 H46A 0.9500 .
C14 C13 1.375(7) .
C14 C15 1.391(8) .
C12 C13 1.382(7) .
C12 H12A 0.9500 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C33 C34 1.367(9) .
C33 C32 1.383(7) .
C33 H33A 0.9500 .
C43 H43A 0.9500 .
O3 C37 1.356(9) .
O3 C34 1.373(6) .
C15 H15A 0.9500 .
C23 H23A 0.9500 .
C13 H13A 0.9500 .
C55 C56 1.388(7) .
C55 H55A 0.9500 .
C32 H32A 0.9500 .
C34 C35 1.385(8) .
C56 H56A 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C35 H35A 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C1S H1SA 0.9900 .
C1S H1SC 0.9900 .
