#------------------------------------------------------------------------------
#$Date: 2022-05-17 10:53:52 +0300 (Tue, 17 May 2022) $
#$Revision: 275477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/52/8105274.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_8105274
loop_
_publ_author_name
'Brakefield, Kyra'
'Barnes, Justin'
'Donahue, James P.'
_publ_section_title
;
 Crystal structure of [[Mo3Se7(S2CNEt2)3]2(μ-Se)] ⋅ 2(C6H4Cl2),
 C42H68Cl4Mo6N6S12Se15
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              739
_journal_page_last               743
_journal_paper_doi               10.1515/ncrs-2019-0938
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C42 H68 Cl4 Mo6 N6 S12 Se15'
_chemical_formula_weight         2943.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                117.446(2)
_cell_angle_beta                 99.775(2)
_cell_angle_gamma                98.233(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0196(19)
_cell_length_b                   18.813(3)
_cell_length_c                   19.745(3)
_cell_measurement_reflns_used    8654
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.7595
_cell_measurement_theta_min      2.188
_cell_volume                     4091.8(11)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2016)'
_computing_publication_material  'SHELXTL (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18161
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        18.759
_diffrn_reflns_theta_max         18.759
_diffrn_reflns_theta_min         1.641
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.035
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.4498
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.730
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         6294
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1128P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1618
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4913
_reflns_number_total             6294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0938_suppl.cif
_cod_data_source_block           JPD981_0m_a
_cod_original_cell_volume        4091.7(10)
_cod_database_code               8105274
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.214
_shelx_estimated_absorpt_t_max   0.680
_exptl_absorpt_special_details   'SADABS (Krause et al., 2015)'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.75468(12) 0.67740(10) 0.93010(9) 0.0348(5) Uani 1 1 d . . . . .
Mo2 Mo 0.85658(11) 0.74315(9) 0.85183(9) 0.0297(5) Uani 1 1 d . . . . .
Mo3 Mo 0.90012(12) 0.60346(10) 0.85283(10) 0.0402(5) Uani 1 1 d . . . . .
Mo4 Mo 0.33842(11) 0.31420(9) 0.52657(8) 0.0277(4) Uani 1 1 d . . . . .
Mo5 Mo 0.50872(12) 0.26400(9) 0.58065(8) 0.0296(5) Uani 1 1 d . . . . .
Mo6 Mo 0.51298(12) 0.30370(9) 0.46201(8) 0.0295(5) Uani 1 1 d . . . . .
Se1 Se 0.65263(13) 0.69400(11) 0.81834(10) 0.0312(5) Uani 1 1 d . . . . .
Se2 Se 0.73356(14) 0.81721(11) 0.93864(11) 0.0405(6) Uani 1 1 d . . . . .
Se3 Se 0.82727(13) 0.60523(11) 0.72588(10) 0.0356(5) Uani 1 1 d . . . . .
Se4 Se 1.00926(14) 0.68011(12) 0.79561(12) 0.0488(6) Uani 1 1 d . . . . .
Se5 Se 0.70427(13) 0.52705(11) 0.81958(10) 0.0353(5) Uani 1 1 d . . . . .
Se6 Se 0.82136(16) 0.55888(13) 0.94287(12) 0.0570(7) Uani 1 1 d . . . . .
Se7 Se 0.95162(16) 0.74387(13) 0.97361(12) 0.0572(7) Uani 1 1 d . . . . .
Se8 Se 0.44931(12) 0.39015(10) 0.67093(9) 0.0268(5) Uani 1 1 d . . . . .
Se9 Se 0.33157(14) 0.25924(11) 0.62518(10) 0.0365(5) Uani 1 1 d . . . . .
Se10 Se 0.65726(13) 0.37801(11) 0.59444(10) 0.0309(5) Uani 1 1 d . . . . .
Se11 Se 0.65657(16) 0.23851(12) 0.50478(11) 0.0480(6) Uani 1 1 d . . . . .
Se12 Se 0.45250(12) 0.43587(10) 0.52790(10) 0.0273(5) Uani 1 1 d . . . . .
Se13 Se 0.33920(14) 0.33450(11) 0.40444(10) 0.0378(5) Uani 1 1 d . . . . .
Se14 Se 0.38240(17) 0.18137(12) 0.44416(11) 0.0512(6) Uani 1 1 d . . . . .
Se15 Se 0.60087(13) 0.52841(10) 0.68409(10) 0.0316(5) Uani 1 1 d . . . . .
S1 S 0.5738(4) 0.6426(3) 0.9541(3) 0.0421(13) Uani 1 1 d . . . . .
S2 S 0.7718(4) 0.7459(3) 1.0766(3) 0.0505(15) Uani 1 1 d . . . . .
S3 S 0.8278(3) 0.8077(3) 0.7638(2) 0.0277(11) Uani 1 1 d . . . . .
S4 S 0.9862(3) 0.8822(3) 0.9146(2) 0.0279(11) Uani 1 1 d . . . . .
S5 S 0.9205(4) 0.4603(3) 0.7643(4) 0.0697(19) Uani 1 1 d . . . . .
S6 S 1.0773(4) 0.5864(4) 0.9117(4) 0.0698(19) Uani 1 1 d . . . . .
S7 S 0.2101(3) 0.4063(3) 0.5696(3) 0.0463(14) Uani 1 1 d . . . . .
S8 S 0.1471(3) 0.2311(3) 0.4566(3) 0.0425(14) Uani 1 1 d . . . . .
S9 S 0.6271(3) 0.2803(3) 0.7070(2) 0.0287(12) Uani 1 1 d . . . . .
S10 S 0.5031(4) 0.1245(3) 0.5689(2) 0.0439(14) Uani 1 1 d . . . . .
S11 S 0.6407(3) 0.3782(3) 0.4175(2) 0.0284(11) Uani 1 1 d . . . . .
S12 S 0.5076(4) 0.2095(3) 0.3191(2) 0.0375(13) Uani 1 1 d . . . . .
N1 N 0.591(2) 0.7058(14) 1.1089(13) 0.084(7) Uani 1 1 d . . . . .
N2 N 0.9779(11) 0.9486(9) 0.8193(8) 0.038(4) Uani 1 1 d . . . . .
N4 N 0.0037(3) 0.32781(16) 0.4862(3) 0.113(9) Uani 1 1 d D . . . .
N5 N 0.6269(11) 0.1305(11) 0.6932(9) 0.052(5) Uani 1 1 d . . . . .
N6 N 0.6295(12) 0.2858(10) 0.2633(9) 0.045(4) Uani 1 1 d . . . . .
C1 C 0.6368(19) 0.6969(14) 1.0526(12) 0.067(7) Uani 1 1 d . . . . .
C2 C 0.482(3) 0.6707(18) 1.0918(14) 0.095(9) Uani 1 1 d . . . . .
H2A H 0.445965 0.665123 1.040683 0.115 Uiso 1 1 calc R U . . .
H2B H 0.453243 0.709991 1.132919 0.115 Uiso 1 1 calc R U . . .
C3 C 0.4526(19) 0.5917(14) 1.0867(15) 0.101(9) Uani 1 1 d . . . . .
H3A H 0.510484 0.563645 1.075404 0.152 Uiso 1 1 calc R U . . .
H3B H 0.386242 0.558010 1.044079 0.152 Uiso 1 1 calc R U . . .
H3C H 0.440597 0.599542 1.137079 0.152 Uiso 1 1 calc R U . . .
C4 C 0.646(2) 0.7515(16) 1.1970(12) 0.089(8) Uani 1 1 d . . . . .
H4A H 0.615563 0.720291 1.220940 0.107 Uiso 1 1 calc R U . . .
H4B H 0.723690 0.752430 1.204240 0.107 Uiso 1 1 calc R U . . .
C5 C 0.636(2) 0.8355(16) 1.2389(15) 0.110(10) Uani 1 1 d . . . . .
H5A H 0.679726 0.869884 1.223608 0.165 Uiso 1 1 calc R U . . .
H5B H 0.662226 0.857417 1.296107 0.165 Uiso 1 1 calc R U . . .
H5C H 0.560754 0.836242 1.225462 0.165 Uiso 1 1 calc R U . . .
C6 C 0.9382(12) 0.8899(10) 0.8302(9) 0.022(4) Uiso 1 1 d . . . . .
C7 C 0.9421(16) 0.9478(13) 0.7461(11) 0.058(6) Uani 1 1 d . . . . .
H7A H 0.909788 0.890058 0.702707 0.069 Uiso 1 1 calc R U . . .
H7B H 1.004353 0.971269 0.733550 0.069 Uiso 1 1 calc R U . . .
C8 C 0.859(2) 0.9984(16) 0.7521(14) 0.112(10) Uani 1 1 d . . . . .
H8A H 0.795222 0.972628 0.760586 0.168 Uiso 1 1 calc R U . . .
H8B H 0.838636 1.000170 0.702952 0.168 Uiso 1 1 calc R U . . .
H8C H 0.890079 1.054796 0.796732 0.168 Uiso 1 1 calc R U . . .
C9 C 1.0757(14) 1.0175(11) 0.8813(11) 0.053(6) Uani 1 1 d . . . . .
H9A H 1.071314 1.070418 0.883123 0.063 Uiso 1 1 calc R U . . .
H9B H 1.076652 1.024375 0.934260 0.063 Uiso 1 1 calc R U . . .
C10 C 1.1760(14) 0.9958(13) 0.8604(12) 0.080(8) Uani 1 1 d . . . . .
H10A H 1.186104 0.948675 0.867324 0.120 Uiso 1 1 calc R U . . .
H10B H 1.237834 1.043415 0.895076 0.120 Uiso 1 1 calc R U . . .
H10C H 1.169970 0.981034 0.805128 0.120 Uiso 1 1 calc R U . . .
C11A C 1.046(3) 0.501(2) 0.848(2) 0.048(8) Uiso 0.561(16) 1 d . . P A 1
N3A N 1.1057(4) 0.4395(3) 0.8406(3) 0.071(7) Uiso 0.561(16) 1 d D . P A 1
C12A C 1.0719(15) 0.3548(2) 0.77169(17) 0.124(14) Uiso 0.561(16) 1 d D . P A 1
H12A H 1.120570 0.324119 0.784339 0.149 Uiso 0.561(16) 1 calc R U P A 1
H12B H 0.999505 0.330277 0.771979 0.149 Uiso 0.561(16) 1 calc R U P A 1
C13A C 1.0647(15) 0.3320(8) 0.68986(19) 0.151(17) Uiso 0.561(16) 1 d D . P A 1
H13A H 1.040119 0.271702 0.656411 0.226 Uiso 0.561(16) 1 calc R U P A 1
H13B H 1.013293 0.357659 0.672683 0.226 Uiso 0.561(16) 1 calc R U P A 1
H13C H 1.135701 0.351432 0.685180 0.226 Uiso 0.561(16) 1 calc R U P A 1
C14A C 1.2099(4) 0.4708(14) 0.9008(4) 0.063(8) Uiso 0.561(16) 1 d D . P A 1
H14A H 1.217657 0.435448 0.925211 0.076 Uiso 0.561(16) 1 calc R U P A 1
H14B H 1.219879 0.528616 0.942833 0.076 Uiso 0.561(16) 1 calc R U P A 1
C15A C 1.286(3) 0.465(2) 0.850(2) 0.063(9) Uiso 0.561(16) 1 d . . P A 1
H15A H 1.254814 0.415720 0.797682 0.095 Uiso 0.561(16) 1 calc R U P A 1
H15B H 1.354689 0.459627 0.875037 0.095 Uiso 0.561(16) 1 calc R U P A 1
H15C H 1.298730 0.514388 0.845385 0.095 Uiso 0.561(16) 1 calc R U P A 1
C11B C 1.038(4) 0.475(3) 0.808(3) 0.048(8) Uiso 0.439(16) 1 d . . P A 2
N3B N 1.0932(4) 0.4088(2) 0.7987(2) 0.071(7) Uiso 0.439(16) 1 d D . P A 2
C12B C 1.0508(7) 0.3386(2) 0.80933(19) 0.124(14) Uiso 0.439(16) 1 d D . P A 2
H12C H 1.109204 0.319312 0.829564 0.149 Uiso 0.439(16) 1 calc R U P A 2
H12D H 1.002411 0.352133 0.844696 0.149 Uiso 0.439(16) 1 calc R U P A 2
C13B C 0.9925(12) 0.2793(10) 0.7277(3) 0.151(17) Uiso 0.439(16) 1 d D . P A 2
H13D H 0.958228 0.227306 0.724073 0.226 Uiso 0.439(16) 1 calc R U P A 2
H13E H 0.937127 0.301492 0.709446 0.226 Uiso 0.439(16) 1 calc R U P A 2
H13F H 1.042700 0.269046 0.694487 0.226 Uiso 0.439(16) 1 calc R U P A 2
C14B C 1.1927(4) 0.4315(8) 0.8606(3) 0.063(8) Uiso 0.439(16) 1 d D . P A 2
H14C H 1.216691 0.380226 0.847917 0.076 Uiso 0.439(16) 1 calc R U P A 2
H14D H 1.172807 0.449124 0.911116 0.076 Uiso 0.439(16) 1 calc R U P A 2
C15B C 1.303(4) 0.506(3) 0.878(3) 0.063(9) Uiso 0.439(16) 1 d . . P A 2
H15D H 1.328422 0.489181 0.830431 0.095 Uiso 0.439(16) 1 calc R U P A 2
H15E H 1.360854 0.513888 0.921797 0.095 Uiso 0.439(16) 1 calc R U P A 2
H15F H 1.283056 0.558772 0.892780 0.095 Uiso 0.439(16) 1 calc R U P A 2
C16 C 0.1049(15) 0.3189(14) 0.4999(11) 0.061(7) Uani 1 1 d . . . . .
C17A C -0.0197(4) 0.40794(17) 0.5029(2) 0.106(13) Uiso 0.59(2) 1 d D . P B 1
H17A H 0.045683 0.443157 0.504196 0.127 Uiso 0.59(2) 1 calc R U P B 1
H17B H -0.076940 0.397033 0.456796 0.127 Uiso 0.59(2) 1 calc R U P B 1
C18A C -0.0525(5) 0.4574(7) 0.5733(2) 0.142(16) Uiso 0.59(2) 1 d D . P B 1
H18A H -0.064363 0.508013 0.574125 0.212 Uiso 0.59(2) 1 calc R U P B 1
H18B H -0.119458 0.425510 0.572786 0.212 Uiso 0.59(2) 1 calc R U P B 1
H18C H 0.004039 0.471963 0.620524 0.212 Uiso 0.59(2) 1 calc R U P B 1
C17B C -0.0442(4) 0.3900(2) 0.54019(16) 0.106(13) Uiso 0.41(2) 1 d D . P B 2
H17C H -0.000263 0.446198 0.558349 0.127 Uiso 0.41(2) 1 calc R U P B 2
H17D H -0.117549 0.384277 0.511135 0.127 Uiso 0.41(2) 1 calc R U P B 2
C18B C -0.0501(14) 0.3807(3) 0.60845(18) 0.142(16) Uiso 0.41(2) 1 d D . P B 2
H18D H -0.082220 0.422888 0.642858 0.212 Uiso 0.41(2) 1 calc R U P B 2
H18E H -0.094683 0.325525 0.590711 0.212 Uiso 0.41(2) 1 calc R U P B 2
H18F H 0.022537 0.387411 0.637898 0.212 Uiso 0.41(2) 1 calc R U P B 2
C19 C -0.0810(17) 0.2524(19) 0.4294(14) 0.134(13) Uani 1 1 d . . . . .
H19A H -0.149800 0.257597 0.443877 0.161 Uiso 1 1 calc R U . . .
H19B H -0.061972 0.204370 0.431771 0.161 Uiso 1 1 calc R U . . .
C20 C -0.0953(18) 0.2376(16) 0.3437(14) 0.108(10) Uani 1 1 d . . . . .
H20A H -0.132569 0.276766 0.337459 0.163 Uiso 1 1 calc R U . . .
H20B H -0.137882 0.180838 0.305692 0.163 Uiso 1 1 calc R U . . .
H20C H -0.024393 0.245721 0.333861 0.163 Uiso 1 1 calc R U . . .
C21 C 0.5900(14) 0.1759(11) 0.6608(10) 0.040(5) Uani 1 1 d . . . . .
C22 C 0.7028(3) 0.1724(3) 0.76875(18) 0.123(11) Uani 1 1 d D . . . .
H22A H 0.691082 0.134134 0.789829 0.148 Uiso 1 1 calc R U . C 1
H22B H 0.674257 0.219572 0.800511 0.148 Uiso 1 1 calc R U . C 1
C23A C 0.8185(3) 0.2066(12) 0.796(2) 0.098(12) Uiso 0.57(2) 1 d D . P D 1
H23A H 0.854088 0.163083 0.768633 0.148 Uiso 0.57(2) 1 calc R U P D 1
H23B H 0.842904 0.228748 0.853043 0.148 Uiso 0.57(2) 1 calc R U P D 1
H23C H 0.836829 0.251209 0.783775 0.148 Uiso 0.57(2) 1 calc R U P D 1
C23B C 0.7036(18) 0.1643(3) 0.83838(18) 0.098(12) Uiso 0.43(2) 1 d D . P D 2
H23D H 0.768184 0.202616 0.880878 0.148 Uiso 0.43(2) 1 calc R U P D 2
H23E H 0.639257 0.177343 0.855883 0.148 Uiso 0.43(2) 1 calc R U P D 2
H23F H 0.703863 0.107370 0.825445 0.148 Uiso 0.43(2) 1 calc R U P D 2
C24 C 0.5947(17) 0.0389(13) 0.6548(12) 0.058(6) Uani 1 1 d . . . . .
H24A H 0.583906 0.014951 0.597002 0.070 Uiso 1 1 calc R U . . .
H24B H 0.654004 0.019999 0.674613 0.070 Uiso 1 1 calc R U . . .
C25 C 0.4970(16) 0.0077(12) 0.6691(12) 0.060(6) Uani 1 1 d . . . . .
H25A H 0.509786 0.025324 0.725595 0.090 Uiso 1 1 calc R U . . .
H25B H 0.476076 -0.052920 0.638001 0.090 Uiso 1 1 calc R U . . .
H25C H 0.439080 0.029588 0.653513 0.090 Uiso 1 1 calc R U . . .
C26 C 0.5932(15) 0.2885(14) 0.3239(11) 0.059(7) Uani 1 1 d . . . . .
C27 C 0.7128(17) 0.3555(14) 0.2700(11) 0.062(6) Uani 1 1 d . . . . .
H27A H 0.758206 0.390092 0.325312 0.074 Uiso 1 1 calc R U . . .
H27B H 0.760006 0.332588 0.235300 0.074 Uiso 1 1 calc R U . . .
C28 C 0.6570(16) 0.4049(13) 0.2465(12) 0.070(6) Uani 1 1 d . . . . .
H28A H 0.604999 0.368860 0.194628 0.105 Uiso 1 1 calc R U . . .
H28B H 0.709206 0.445450 0.243207 0.105 Uiso 1 1 calc R U . . .
H28C H 0.618986 0.433895 0.285710 0.105 Uiso 1 1 calc R U . . .
C29 C 0.5876(12) 0.2120(11) 0.1836(10) 0.040(5) Uani 1 1 d . . . . .
H29A H 0.578359 0.229977 0.143488 0.048 Uiso 1 1 calc R U . . .
H29B H 0.515883 0.181768 0.179324 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6614(14) 0.1540(12) 0.1656(11) 0.058(6) Uani 1 1 d . . . . .
H30A H 0.732902 0.183854 0.170610 0.086 Uiso 1 1 calc R U . . .
H30B H 0.631589 0.107233 0.111562 0.086 Uiso 1 1 calc R U . . .
H30C H 0.667401 0.133377 0.203205 0.086 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3100(6) 0.7537(4) 0.9664(4) 0.096(2) Uani 1 1 d . . . . .
Cl2 Cl 0.5335(5) 0.8744(4) 1.0793(5) 0.116(3) Uani 1 1 d . . . . .
C31 C 0.3219(14) 0.8580(7) 1.0239(8) 0.051(5) Uani 1 1 d G . . . .
C32 C 0.4198(10) 0.9110(11) 1.0766(10) 0.059(6) Uani 1 1 d G . . . .
C33 C 0.4264(13) 0.9940(10) 1.1266(8) 0.069(7) Uani 1 1 d G . . . .
H33 H 0.493342 1.030314 1.162627 0.083 Uiso 1 1 calc R U . . .
C34 C 0.3350(19) 1.0239(8) 1.1240(9) 0.076(7) Uani 1 1 d G . . . .
H34 H 0.339519 1.080627 1.158201 0.092 Uiso 1 1 calc R U . . .
C35 C 0.2371(14) 0.9708(14) 1.0713(12) 0.089(9) Uani 1 1 d G . . . .
H35 H 0.174651 0.991298 1.069540 0.106 Uiso 1 1 calc R U . . .
C36 C 0.2305(9) 0.8879(12) 1.0213(9) 0.087(9) Uani 1 1 d G . . . .
H36 H 0.163601 0.851581 0.985297 0.105 Uiso 1 1 calc R U . . .
Cl3A Cl -0.0715(10) -0.0187(8) 0.3803(7) 0.082(3) Uiso 0.500(5) 1 d . . P E 1
Cl4A Cl -0.0730(10) -0.1869(8) 0.3825(7) 0.090(3) Uiso 0.500(5) 1 d . . P E 1
C37A C 0.0439(15) -0.0379(15) 0.4163(14) 0.035(7) Uiso 0.500(5) 1 d G . P E 1
C38A C 0.0452(15) -0.1132(13) 0.4130(13) 0.037(7) Uiso 0.500(5) 1 d G . P E 1
C39A C 0.1415(19) -0.1266(12) 0.4414(15) 0.056(8) Uiso 0.500(5) 1 d G . P E 1
H39A H 0.142339 -0.178049 0.439133 0.068 Uiso 0.500(5) 1 calc R U P E 1
C40A C 0.2366(15) -0.0647(16) 0.4730(14) 0.062(9) Uiso 0.500(5) 1 d G . P E 1
H40A H 0.302418 -0.073895 0.492384 0.074 Uiso 0.500(5) 1 calc R U P E 1
C41A C 0.2353(15) 0.0105(14) 0.4763(14) 0.055(8) Uiso 0.500(5) 1 d G . P E 1
H41A H 0.300328 0.052830 0.497923 0.065 Uiso 0.500(5) 1 calc R U P E 1
C42A C 0.139(2) 0.0240(12) 0.4480(15) 0.072(10) Uiso 0.500(5) 1 d G . P E 1
H42A H 0.138171 0.075400 0.450202 0.086 Uiso 0.500(5) 1 calc R U P E 1
Cl3B Cl -0.0957(9) -0.1062(8) 0.3083(7) 0.082(3) Uiso 0.500(5) 1 d . . P E 2
Cl4B Cl -0.1936(10) 0.0503(8) 0.3513(7) 0.090(3) Uiso 0.500(5) 1 d . . P E 2
C37B C -0.1364(18) -0.0573(14) 0.3937(11) 0.035(7) Uiso 0.500(5) 1 d G . P E 2
C38B C -0.1767(17) 0.0120(14) 0.4125(12) 0.037(7) Uiso 0.500(5) 1 d G . P E 2
C39B C -0.2018(18) 0.0522(12) 0.4844(13) 0.056(8) Uiso 0.500(5) 1 d G . P E 2
H39B H -0.229448 0.099586 0.497225 0.068 Uiso 0.500(5) 1 calc R U P E 2
C40B C -0.1865(19) 0.0230(15) 0.5375(11) 0.062(9) Uiso 0.500(5) 1 d G . P E 2
H40B H -0.203694 0.050489 0.586671 0.074 Uiso 0.500(5) 1 calc R U P E 2
C41B C -0.1462(19) -0.0463(16) 0.5188(14) 0.055(8) Uiso 0.500(5) 1 d G . P E 2
H41B H -0.135699 -0.066226 0.555090 0.065 Uiso 0.500(5) 1 calc R U P E 2
C42B C -0.1211(19) -0.0865(13) 0.4469(15) 0.072(10) Uiso 0.500(5) 1 d G . P E 2
H42B H -0.093455 -0.133844 0.434055 0.086 Uiso 0.500(5) 1 calc R U P E 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'
S S 0.1246 0.1234 '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'
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'
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
Se7 Mo1 S2 83.74(14) . .
Se7 Mo1 S1 153.69(13) . .
S2 Mo1 S1 69.96(17) . .
Se7 Mo1 Se5 113.33(8) . .
S2 Mo1 Se5 133.56(13) . .
S1 Mo1 Se5 85.65(13) . .
Se7 Mo1 Se1 113.04(8) . .
S2 Mo1 Se1 133.46(14) . .
S1 Mo1 Se1 86.88(12) . .
Se5 Mo1 Se1 81.18(7) . .
Se7 Mo1 Se6 82.76(8) . .
S2 Mo1 Se6 86.95(13) . .
S1 Mo1 Se6 94.70(12) . .
Se5 Mo1 Se6 55.43(7) . .
Se1 Mo1 Se6 136.21(9) . .
Se7 Mo1 Se2 84.37(8) . .
S2 Mo1 Se2 87.37(13) . .
S1 Mo1 Se2 94.92(12) . .
Se5 Mo1 Se2 135.01(8) . .
Se1 Mo1 Se2 54.02(6) . .
Se6 Mo1 Se2 166.42(9) . .
Se7 Mo1 Mo3 56.56(7) . .
S2 Mo1 Mo3 127.15(14) . .
S1 Mo1 Mo3 141.55(13) . .
Se5 Mo1 Mo3 57.29(6) . .
Se1 Mo1 Mo3 96.22(7) . .
Se6 Mo1 Mo3 57.41(7) . .
Se2 Mo1 Mo3 117.84(7) . .
Se7 Mo1 Mo2 56.52(6) . .
S2 Mo1 Mo2 126.95(13) . .
S1 Mo1 Mo2 142.75(12) . .
Se5 Mo1 Mo2 96.47(7) . .
Se1 Mo1 Mo2 57.03(6) . .
Se6 Mo1 Mo2 117.11(8) . .
Se2 Mo1 Mo2 57.92(6) . .
Mo3 Mo1 Mo2 60.22(6) . .
S4 Mo2 Se7 82.82(11) . .
S4 Mo2 Se1 134.03(12) . .
Se7 Mo2 Se1 112.77(8) . .
S4 Mo2 S3 69.70(13) . .
Se7 Mo2 S3 152.51(12) . .
Se1 Mo2 S3 87.91(11) . .
S4 Mo2 Se3 134.45(12) . .
Se7 Mo2 Se3 112.62(8) . .
Se1 Mo2 Se3 81.10(7) . .
S3 Mo2 Se3 87.48(11) . .
S4 Mo2 Se4 87.07(12) . .
Se7 Mo2 Se4 83.63(8) . .
Se1 Mo2 Se4 135.65(8) . .
S3 Mo2 Se4 94.11(12) . .
Se3 Mo2 Se4 54.82(6) . .
S4 Mo2 Se2 87.25(12) . .
Se7 Mo2 Se2 84.26(8) . .
Se1 Mo2 Se2 54.10(6) . .
S3 Mo2 Se2 94.68(11) . .
Se3 Mo2 Se2 134.94(8) . .
Se4 Mo2 Se2 167.18(8) . .
S4 Mo2 Mo1 126.08(11) . .
Se7 Mo2 Mo1 56.19(6) . .
Se1 Mo2 Mo1 57.10(6) . .
S3 Mo2 Mo1 143.58(11) . .
Se3 Mo2 Mo1 95.83(7) . .
Se4 Mo2 Mo1 117.35(7) . .
Se2 Mo2 Mo1 58.07(6) . .
S4 Mo2 Mo3 126.36(11) . .
Se7 Mo2 Mo3 56.29(6) . .
Se1 Mo2 Mo3 95.95(7) . .
S3 Mo2 Mo3 142.72(12) . .
Se3 Mo2 Mo3 56.83(6) . .
Se4 Mo2 Mo3 58.02(6) . .
Se2 Mo2 Mo3 117.53(7) . .
Mo1 Mo2 Mo3 59.76(6) . .
Se7 Mo3 S5 155.65(15) . .
Se7 Mo3 S6 85.47(16) . .
S5 Mo3 S6 70.28(19) . .
Se7 Mo3 Se3 113.02(9) . .
S5 Mo3 Se3 86.26(16) . .
S6 Mo3 Se3 132.92(16) . .
Se7 Mo3 Se5 112.90(9) . .
S5 Mo3 Se5 83.65(13) . .
S6 Mo3 Se5 132.79(14) . .
Se3 Mo3 Se5 81.20(7) . .
Se7 Mo3 Se6 83.10(9) . .
S5 Mo3 Se6 92.96(16) . .
S6 Mo3 Se6 86.32(15) . .
Se3 Mo3 Se6 136.59(8) . .
Se5 Mo3 Se6 55.66(7) . .
Se7 Mo3 Se4 83.55(8) . .
S5 Mo3 Se4 97.00(16) . .
S6 Mo3 Se4 87.29(14) . .
Se3 Mo3 Se4 54.84(7) . .
Se5 Mo3 Se4 135.75(8) . .
Se6 Mo3 Se4 165.61(10) . .
Se7 Mo3 Mo1 56.31(7) . .
S5 Mo3 Mo1 139.51(14) . .
S6 Mo3 Mo1 128.23(17) . .
Se3 Mo3 Mo1 96.22(7) . .
Se5 Mo3 Mo1 57.11(6) . .
Se6 Mo3 Mo1 58.25(6) . .
Se4 Mo3 Mo1 117.39(8) . .
Se7 Mo3 Mo2 56.38(6) . .
S5 Mo3 Mo2 142.73(16) . .
S6 Mo3 Mo2 128.33(14) . .
Se3 Mo3 Mo2 57.15(6) . .
Se5 Mo3 Mo2 96.21(7) . .
Se6 Mo3 Mo2 117.74(8) . .
Se4 Mo3 Mo2 57.80(6) . .
Mo1 Mo3 Mo2 60.02(5) . .
Se14 Mo4 S8 84.04(14) . .
Se14 Mo4 Se12 112.53(8) . .
S8 Mo4 Se12 133.03(12) . .
Se14 Mo4 S7 153.67(13) . .
S8 Mo4 S7 69.76(17) . .
Se12 Mo4 S7 84.99(13) . .
Se14 Mo4 Se8 113.24(8) . .
S8 Mo4 Se8 133.84(13) . .
Se12 Mo4 Se8 81.42(7) . .
S7 Mo4 Se8 87.93(12) . .
Se14 Mo4 Se9 84.05(7) . .
S8 Mo4 Se9 87.32(11) . .
Se12 Mo4 Se9 135.99(8) . .
S7 Mo4 Se9 96.93(13) . .
Se8 Mo4 Se9 54.85(6) . .
Se14 Mo4 Se13 83.87(7) . .
S8 Mo4 Se13 87.04(11) . .
Se12 Mo4 Se13 53.94(6) . .
S7 Mo4 Se13 91.95(13) . .
Se8 Mo4 Se13 135.14(8) . .
Se9 Mo4 Se13 167.14(9) . .
Se14 Mo4 Mo5 56.63(6) . .
S8 Mo4 Mo5 127.47(13) . .
Se12 Mo4 Mo5 96.23(7) . .
S7 Mo4 Mo5 144.12(12) . .
Se8 Mo4 Mo5 57.09(5) . .
Se9 Mo4 Mo5 58.02(6) . .
Se13 Mo4 Mo5 117.72(7) . .
Se14 Mo4 Mo6 56.31(6) . .
S8 Mo4 Mo6 127.14(14) . .
Se12 Mo4 Mo6 56.81(6) . .
S7 Mo4 Mo6 140.22(13) . .
Se8 Mo4 Mo6 96.06(6) . .
Se9 Mo4 Mo6 117.64(7) . .
Se13 Mo4 Mo6 58.06(6) . .
Mo5 Mo4 Mo6 60.01(5) . .
Se14 Mo5 S10 83.92(12) . .
Se14 Mo5 Se8 112.68(8) . .
S10 Mo5 Se8 133.95(13) . .
Se14 Mo5 Se10 112.94(8) . .
S10 Mo5 Se10 133.86(14) . .
Se8 Mo5 Se10 80.71(7) . .
Se14 Mo5 S9 153.68(12) . .
S10 Mo5 S9 69.77(14) . .
Se8 Mo5 S9 86.72(11) . .
Se10 Mo5 S9 86.79(11) . .
Se14 Mo5 Se11 83.61(8) . .
S10 Mo5 Se11 86.69(13) . .
Se8 Mo5 Se11 135.77(8) . .
Se10 Mo5 Se11 55.35(7) . .
S9 Mo5 Se11 94.79(11) . .
Se14 Mo5 Se9 83.52(7) . .
S10 Mo5 Se9 87.33(13) . .
Se8 Mo5 Se9 54.75(6) . .
Se10 Mo5 Se9 135.17(8) . .
S9 Mo5 Se9 94.67(11) . .
Se11 Mo5 Se9 166.31(9) . .
Se14 Mo5 Mo4 56.03(6) . .
S10 Mo5 Mo4 126.89(14) . .
Se8 Mo5 Mo4 57.13(5) . .
Se10 Mo5 Mo4 96.04(7) . .
S9 Mo5 Mo4 142.44(11) . .
Se11 Mo5 Mo4 117.56(7) . .
Se9 Mo5 Mo4 57.70(6) . .
Se14 Mo5 Mo6 56.19(6) . .
S10 Mo5 Mo6 126.73(12) . .
Se8 Mo5 Mo6 96.15(6) . .
Se10 Mo5 Mo6 57.17(6) . .
S9 Mo5 Mo6 142.55(12) . .
Se11 Mo5 Mo6 57.89(6) . .
Se9 Mo5 Mo6 117.42(7) . .
Mo4 Mo5 Mo6 60.11(5) . .
Se14 Mo6 S12 84.23(12) . .
Se14 Mo6 Se12 112.12(8) . .
S12 Mo6 Se12 131.68(12) . .
Se14 Mo6 S11 154.08(12) . .
S12 Mo6 S11 69.91(15) . .
Se12 Mo6 S11 87.52(11) . .
Se14 Mo6 Se10 113.10(8) . .
S12 Mo6 Se10 135.53(13) . .
Se12 Mo6 Se10 81.23(7) . .
S11 Mo6 Se10 85.63(11) . .
Se14 Mo6 Se11 83.68(8) . .
S12 Mo6 Se11 88.95(12) . .
Se12 Mo6 Se11 136.12(8) . .
S11 Mo6 Se11 93.77(11) . .
Se10 Mo6 Se11 55.24(6) . .
Se14 Mo6 Se13 83.56(7) . .
S12 Mo6 Se13 85.68(12) . .
Se12 Mo6 Se13 53.82(6) . .
S11 Mo6 Se13 95.90(11) . .
Se10 Mo6 Se13 134.79(8) . .
Se11 Mo6 Se13 166.59(9) . .
Se14 Mo6 Mo5 56.50(6) . .
S12 Mo6 Mo5 128.46(12) . .
Se12 Mo6 Mo5 96.05(6) . .
S11 Mo6 Mo5 141.15(11) . .
Se10 Mo6 Mo5 57.03(6) . .
Se11 Mo6 Mo5 57.71(6) . .
Se13 Mo6 Mo5 117.34(7) . .
Se14 Mo6 Mo4 56.03(6) . .
S12 Mo6 Mo4 126.12(13) . .
Se12 Mo6 Mo4 56.69(5) . .
S11 Mo6 Mo4 143.24(11) . .
Se10 Mo6 Mo4 95.78(6) . .
Se11 Mo6 Mo4 117.15(7) . .
Se13 Mo6 Mo4 57.80(6) . .
Mo5 Mo6 Mo4 59.88(5) . .
Se2 Se1 Mo2 64.37(7) . .
Se2 Se1 Mo1 64.45(7) . .
Mo2 Se1 Mo1 65.87(6) . .
Se2 Se1 Se15 164.78(9) . .
Mo2 Se1 Se15 104.15(7) . .
Mo1 Se1 Se15 102.32(7) . .
Se1 Se2 Mo2 61.54(7) . .
Se1 Se2 Mo1 61.53(7) . .
Mo2 Se2 Mo1 64.00(6) . .
Se4 Se3 Mo3 64.12(7) . .
Se4 Se3 Mo2 63.81(7) . .
Mo3 Se3 Mo2 66.02(6) . .
Se4 Se3 Se15 164.42(10) . .
Mo3 Se3 Se15 102.53(8) . .
Mo2 Se3 Se15 104.25(7) . .
Se3 Se4 Mo2 61.37(7) . .
Se3 Se4 Mo3 61.03(7) . .
Mo2 Se4 Mo3 64.19(6) . .
Se6 Se5 Mo1 63.52(7) . .
Se6 Se5 Mo3 62.79(7) . .
Mo1 Se5 Mo3 65.60(6) . .
Se6 Se5 Se15 165.26(10) . .
Mo1 Se5 Se15 105.04(7) . .
Mo3 Se5 Se15 104.71(8) . .
Se5 Se6 Mo3 61.54(7) . .
Se5 Se6 Mo1 61.04(7) . .
Mo3 Se6 Mo1 64.34(6) . .
Mo1 Se7 Mo3 67.13(7) . .
Mo1 Se7 Mo2 67.29(7) . .
Mo3 Se7 Mo2 67.33(7) . .
Se9 Se8 Mo5 63.87(7) . .
Se9 Se8 Mo4 63.61(6) . .
Mo5 Se8 Mo4 65.78(6) . .
Se9 Se8 Se15 164.52(9) . .
Mo5 Se8 Se15 103.59(7) . .
Mo4 Se8 Se15 103.71(7) . .
Se8 Se9 Mo4 61.54(6) . .
Se8 Se9 Mo5 61.37(6) . .
Mo4 Se9 Mo5 64.28(6) . .
Se11 Se10 Mo5 63.36(7) . .
Se11 Se10 Mo6 63.44(7) . .
Mo5 Se10 Mo6 65.80(6) . .
Se11 Se10 Se15 165.51(9) . .
Mo5 Se10 Se15 105.34(7) . .
Mo6 Se10 Se15 104.34(7) . .
Se10 Se11 Mo5 61.29(7) . .
Se10 Se11 Mo6 61.32(6) . .
Mo5 Se11 Mo6 64.40(6) . .
Se13 Se12 Mo4 64.79(7) . .
Se13 Se12 Mo6 64.94(7) . .
Mo4 Se12 Mo6 66.49(6) . .
Se13 Se12 Se15 166.61(9) . .
Mo4 Se12 Se15 104.83(7) . .
Mo6 Se12 Se15 103.73(7) . .
Se12 Se13 Mo4 61.26(6) . .
Se12 Se13 Mo6 61.24(6) . .
Mo4 Se13 Mo6 64.14(6) . .
Mo4 Se14 Mo6 67.66(7) . .
Mo4 Se14 Mo5 67.34(7) . .
Mo6 Se14 Mo5 67.31(7) . .
Se5 Se15 Se10 87.03(7) . .
Se5 Se15 Se3 71.40(6) . .
Se10 Se15 Se3 85.14(7) . .
Se5 Se15 Se12 147.17(8) . .
Se10 Se15 Se12 70.60(6) . .
Se3 Se15 Se12 127.69(8) . .
Se5 Se15 Se1 71.25(6) . .
Se10 Se15 Se1 150.96(7) . .
Se3 Se15 Se1 70.02(6) . .
Se12 Se15 Se1 136.85(7) . .
Se5 Se15 Se8 80.31(6) . .
Se10 Se15 Se8 70.06(6) . .
Se3 Se15 Se8 143.20(8) . .
Se12 Se15 Se8 69.76(6) . .
Se1 Se15 Se8 122.51(7) . .
C1 S1 Mo1 87.6(8) . .
C1 S2 Mo1 87.3(7) . .
C6 S3 Mo2 88.8(6) . .
C6 S4 Mo2 89.9(6) . .
C11B S5 Mo3 96.3(18) . .
C11A S5 Mo3 79.8(12) . .
C11A S6 Mo3 88.0(14) . .
C11B S6 Mo3 84.4(13) . .
C16 S7 Mo4 87.0(8) . .
C16 S8 Mo4 89.6(6) . .
C21 S9 Mo5 85.5(6) . .
C21 S10 Mo5 86.8(6) . .
C26 S11 Mo6 86.1(7) . .
C26 S12 Mo6 88.1(7) . .
C1 N1 C2 121(2) . .
C1 N1 C4 126(2) . .
C2 N1 C4 113(2) . .
C6 N2 C7 122.1(15) . .
C6 N2 C9 120.0(14) . .
C7 N2 C9 117.5(15) . .
C16 N4 C19 116.6(14) . .
C16 N4 C17A 122.8(10) . .
C19 N4 C17A 117.4(12) . .
C16 N4 C17B 128.4(10) . .
C19 N4 C17B 109.6(10) . .
C21 N5 C22 119.1(15) . .
C21 N5 C24 125.0(15) . .
C22 N5 C24 115.8(14) . .
C26 N6 C29 120.2(17) . .
C26 N6 C27 124.2(16) . .
C29 N6 C27 115.6(14) . .
N1 C1 S1 125.2(19) . .
N1 C1 S2 119.8(19) . .
S1 C1 S2 114.9(12) . .
N1 C2 C3 118(2) . .
N1 C2 H2A 107.9 . .
C3 C2 H2A 107.9 . .
N1 C2 H2B 107.9 . .
C3 C2 H2B 107.9 . .
H2A C2 H2B 107.2 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 N1 114.2(19) . .
C5 C4 H4A 108.7 . .
N1 C4 H4A 108.7 . .
C5 C4 H4B 108.7 . .
N1 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 S3 124.3(12) . .
N2 C6 S4 124.5(12) . .
S3 C6 S4 111.2(10) . .
N2 C7 C8 110.3(16) . .
N2 C7 H7A 109.6 . .
C8 C7 H7A 109.6 . .
N2 C7 H7B 109.6 . .
C8 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 N2 109.3(14) . .
C10 C9 H9A 109.8 . .
N2 C9 H9A 109.8 . .
C10 C9 H9B 109.8 . .
N2 C9 H9B 109.8 . .
H9A C9 H9B 108.3 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3A C11A S6 125(2) . .
N3A C11A S5 113(2) . .
S6 C11A S5 121(2) . .
C11A N3A C14A 115.0(18) . .
C11A N3A C12A 122.3(17) . .
C14A N3A C12A 122.2(10) . .
C13A C12A N3A 126.5(6) . .
C13A C12A H12A 105.7 . .
N3A C12A H12A 105.7 . .
C13A C12A H12B 105.7 . .
N3A C12A H12B 105.7 . .
H12A C12A H12B 106.1 . .
C12A C13A H13A 109.5 . .
C12A C13A H13B 109.5 . .
H13A C13A H13B 109.5 . .
C12A C13A H13C 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
N3A C14A C15A 100.2(16) . .
N3A C14A H14A 111.7 . .
C15A C14A H14A 111.7 . .
N3A C14A H14B 111.7 . .
C15A C14A H14B 111.7 . .
H14A C14A H14B 109.5 . .
C14A C15A H15A 109.5 . .
C14A C15A H15B 109.5 . .
H15A C15A H15B 109.5 . .
C14A C15A H15C 109.5 . .
H15A C15A H15C 109.5 . .
H15B C15A H15C 109.5 . .
N3B C11B S5 125(3) . .
N3B C11B S6 122(3) . .
S5 C11B S6 108(3) . .
C11B N3B C14B 117.0(19) . .
C11B N3B C12B 123.7(19) . .
C14B N3B C12B 89.2(6) . .
C13B C12B N3B 98.7(8) . .
C13B C12B H12C 112.0 . .
N3B C12B H12C 112.0 . .
C13B C12B H12D 112.0 . .
N3B C12B H12D 112.0 . .
H12C C12B H12D 109.7 . .
C12B C13B H13D 109.5 . .
C12B C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
C12B C13B H13F 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
N3B C14B C15B 120.8(19) . .
N3B C14B H14C 107.1 . .
C15B C14B H14C 107.1 . .
N3B C14B H14D 107.1 . .
C15B C14B H14D 107.1 . .
H14C C14B H14D 106.8 . .
C14B C15B H15D 109.5 . .
C14B C15B H15E 109.5 . .
H15D C15B H15E 109.5 . .
C14B C15B H15F 109.5 . .
H15D C15B H15F 109.5 . .
H15E C15B H15F 109.5 . .
N4 C16 S8 127.7(13) . .
N4 C16 S7 119.1(15) . .
S8 C16 S7 113.2(11) . .
C18A C17A N4 121.3(7) . .
C18A C17A H17A 107.0 . .
N4 C17A H17A 107.0 . .
C18A C17A H17B 107.0 . .
N4 C17A H17B 107.0 . .
H17A C17A H17B 106.7 . .
C17A C18A H18A 109.5 . .
C17A C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C17A C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
C18B C17B N4 111.7(7) . .
C18B C17B H17C 109.3 . .
N4 C17B H17C 109.3 . .
C18B C17B H17D 109.3 . .
N4 C17B H17D 109.3 . .
H17C C17B H17D 107.9 . .
C17B C18B H18D 109.5 . .
C17B C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C17B C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
N4 C19 C20 111(2) . .
N4 C19 H19A 109.5 . .
C20 C19 H19A 109.5 . .
N4 C19 H19B 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 108.0 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N5 C21 S9 123.7(14) . .
N5 C21 S10 118.4(14) . .
S9 C21 S10 117.9(10) . .
N5 C22 C23B 130.4(9) . .
N5 C22 C23A 133.7(17) . .
N5 C22 H22A 103.8 . .
C23A C22 H22A 103.8 . .
N5 C22 H22B 103.8 . .
C23A C22 H22B 103.8 . .
H22A C22 H22B 105.4 . .
C22 C23A H23A 109.5 . .
C22 C23A H23B 109.5 . .
H23A C23A H23B 109.5 . .
C22 C23A H23C 109.5 . .
H23A C23A H23C 109.5 . .
H23B C23A H23C 109.5 . .
C22 C23B H23D 109.5 . .
C22 C23B H23E 109.5 . .
H23D C23B H23E 109.5 . .
C22 C23B H23F 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
C25 C24 N5 113.5(17) . .
C25 C24 H24A 108.9 . .
N5 C24 H24A 108.9 . .
C25 C24 H24B 108.9 . .
N5 C24 H24B 108.9 . .
H24A C24 H24B 107.7 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N6 C26 S12 124.8(16) . .
N6 C26 S11 119.5(17) . .
S12 C26 S11 115.6(11) . .
C28 C27 N6 108.3(16) . .
C28 C27 H27A 110.0 . .
N6 C27 H27A 110.0 . .
C28 C27 H27B 110.0 . .
N6 C27 H27B 110.0 . .
H27A C27 H27B 108.4 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N6 C29 C30 112.5(13) . .
N6 C29 H29A 109.1 . .
C30 C29 H29A 109.1 . .
N6 C29 H29B 109.1 . .
C30 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C36 120.0 . .
C32 C31 Cl1 120.7(13) . .
C36 C31 Cl1 119.1(13) . .
C33 C32 C31 120.0 . .
C33 C32 Cl2 119.9(13) . .
C31 C32 Cl2 120.1(13) . .
C32 C33 C34 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C31 120.0 . .
C35 C36 H36 120.0 . .
C31 C36 H36 120.0 . .
C38A C37A C42A 120.0 . .
C38A C37A Cl3A 122.1(14) . .
C42A C37A Cl3A 117.9(14) . .
C37A C38A C39A 120.0 . .
C37A C38A Cl4A 120.7(14) . .
C39A C38A Cl4A 119.1(14) . .
C38A C39A C40A 120.0 . .
C38A C39A H39A 120.0 . .
C40A C39A H39A 120.0 . .
C41A C40A C39A 120.0 . .
C41A C40A H40A 120.0 . .
C39A C40A H40A 120.0 . .
C40A C41A C42A 120.0 . .
C40A C41A H41A 120.0 . .
C42A C41A H41A 120.0 . .
C41A C42A C37A 120.0 . .
C41A C42A H42A 120.0 . .
C37A C42A H42A 120.0 . .
C38B C37B C42B 120.0 . .
C38B C37B Cl3B 122.3(15) . .
C42B C37B Cl3B 117.6(15) . .
C39B C38B C37B 120.0 . .
C39B C38B Cl4B 118.5(15) . .
C37B C38B Cl4B 121.5(15) . .
C38B C39B C40B 120.0 . .
C38B C39B H39B 120.0 . .
C40B C39B H39B 120.0 . .
C39B C40B C41B 120.0 . .
C39B C40B H40B 120.0 . .
C41B C40B H40B 120.0 . .
C42B C41B C40B 120.0 . .
C42B C41B H41B 120.0 . .
C40B C41B H41B 120.0 . .
C41B C42B C37B 120.0 . .
C41B C42B H42B 120.0 . .
C37B C42B H42B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Se7 2.494(2) .
Mo1 S2 2.518(5) .
Mo1 S1 2.534(5) .
Mo1 Se5 2.547(2) .
Mo1 Se1 2.548(2) .
Mo1 Se6 2.605(2) .
Mo1 Se2 2.615(2) .
Mo1 Mo3 2.762(2) .
Mo1 Mo2 2.769(2) .
Mo2 S4 2.502(4) .
Mo2 Se7 2.504(2) .
Mo2 Se1 2.546(2) .
Mo2 S3 2.547(4) .
Mo2 Se3 2.551(2) .
Mo2 Se4 2.608(2) .
Mo2 Se2 2.610(2) .
Mo2 Mo3 2.775(2) .
Mo3 Se7 2.501(3) .
Mo3 S5 2.530(5) .
Mo3 S6 2.534(5) .
Mo3 Se3 2.542(2) .
Mo3 Se5 2.552(2) .
Mo3 Se6 2.581(3) .
Mo3 Se4 2.614(3) .
Mo4 Se14 2.490(2) .
Mo4 S8 2.507(4) .
Mo4 Se12 2.531(2) .
Mo4 S7 2.544(5) .
Mo4 Se8 2.551(2) .
Mo4 Se9 2.599(2) .
Mo4 Se13 2.611(2) .
Mo4 Mo5 2.770(2) .
Mo4 Mo6 2.777(2) .
Mo5 Se14 2.507(2) .
Mo5 S10 2.515(4) .
Mo5 Se8 2.550(2) .
Mo5 Se10 2.551(2) .
Mo5 S9 2.559(4) .
Mo5 Se11 2.600(2) .
Mo5 Se9 2.608(2) .
Mo5 Mo6 2.774(2) .
Mo6 Se14 2.498(2) .
Mo6 S12 2.530(4) .
Mo6 Se12 2.534(2) .
Mo6 S11 2.542(4) .
Mo6 Se10 2.556(2) .
Mo6 Se11 2.605(2) .
Mo6 Se13 2.618(2) .
Se1 Se2 2.345(2) .
Se1 Se15 2.892(2) .
Se3 Se4 2.375(2) .
Se3 Se15 2.883(2) .
Se5 Se6 2.397(2) .
Se5 Se15 2.796(2) .
Se8 Se9 2.373(2) .
Se8 Se15 2.908(2) .
Se10 Se11 2.393(2) .
Se10 Se15 2.846(2) .
Se12 Se13 2.333(2) .
Se12 Se15 2.888(2) .
S1 C1 1.70(2) .
S2 C1 1.74(2) .
S3 C6 1.741(16) .
S4 C6 1.758(16) .
S5 C11B 1.54(4) .
S5 C11A 1.88(4) .
S6 C11A 1.45(4) .
S6 C11B 2.05(5) .
S7 C16 1.76(2) .
S8 C16 1.70(2) .
S9 C21 1.688(19) .
S10 C21 1.698(18) .
S11 C26 1.76(2) .
S12 C26 1.68(2) .
N1 C1 1.31(2) .
N1 C2 1.38(3) .
N1 C4 1.52(3) .
N2 C6 1.275(18) .
N2 C7 1.43(2) .
N2 C9 1.53(2) .
N4 C16 1.35(2) .
N4 C19 1.47(2) .
N4 C17A 1.4770(2) .
N4 C17B 1.47700(18) .
N5 C21 1.37(2) .
N5 C22 1.419(15) .
N5 C24 1.48(2) .
N6 C26 1.34(2) .
N6 C29 1.48(2) .
N6 C27 1.51(2) .
C2 C3 1.43(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.45(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C7 C8 1.52(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.49(2) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11A N3A 1.45(4) .
N3A C14A 1.4770(3) .
N3A C12A 1.4770(2) .
C12A C13A 1.4500(2) .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C13A H13A 0.9800 .
C13A H13B 0.9800 .
C13A H13C 0.9800 .
C14A C15A 1.50(4) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C15A H15A 0.9800 .
C15A H15B 0.9800 .
C15A H15C 0.9800 .
C11B N3B 1.49(5) .
N3B C14B 1.4770(2) .
N3B C12B 1.4770(2) .
C12B C13B 1.4500(2) .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C13B H13D 0.9800 .
C13B H13E 0.9800 .
C13B H13F 0.9800 .
C14B C15B 1.72(5) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B H15D 0.9800 .
C15B H15E 0.9800 .
C15B H15F 0.9800 .
C17A C18A 1.45000(19) .
C17A H17A 0.9900 .
C17A H17B 0.9900 .
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
C17B C18B 1.4500(2) .
C17B H17C 0.9900 .
C17B H17D 0.9900 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
C19 C20 1.56(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C22 C23B 1.4500(2) .
C22 C23A 1.4500(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C24 C25 1.45(2) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C27 C28 1.44(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.52(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
Cl1 C31 1.720(13) .
Cl2 C32 1.722(13) .
C31 C32 1.3901 .
C31 C36 1.3900 .
C32 C33 1.3899 .
C33 C34 1.3898 .
C33 H33 0.9500 .
C34 C35 1.3901 .
C34 H34 0.9500 .
C35 C36 1.3900 .
C35 H35 0.9500 .
C36 H36 0.9500 .
Cl3A C37A 1.71(2) .
Cl4A C38A 1.72(2) .
C37A C38A 1.3900 .
C37A C42A 1.3900 .
C38A C39A 1.3900 .
C39A C40A 1.3900 .
C39A H39A 0.9500 .
C40A C41A 1.3900 .
C40A H40A 0.9500 .
C41A C42A 1.3900 .
C41A H41A 0.9500 .
C42A H42A 0.9500 .
Cl3B C37B 1.73(2) .
Cl4B C38B 1.67(2) .
C37B C38B 1.3900 .
C37B C42B 1.3901 .
C38B C39B 1.3900 .
C39B C40B 1.3901 .
C39B H39B 0.9500 .
C40B C41B 1.3900 .
C40B H40B 0.9500 .
C41B C42B 1.3901 .
C41B H41B 0.9500 .
C42B H42B 0.9500 .
