#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:02:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179167 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/28/4312838.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_4312838
loop_
_publ_author_name
'Arjun Mendiratta'
'Christopher C. Cummins'
'Olga P. Kryatova'
'Elena V. Rybak-Akimova'
'James E. McDonough'
'Carl D. Hoff'
_publ_section_title
;
 Molybdenum Chalcogenobenzimidato Complexes: Radical Synthesis and Nitrile
 Extrusion via β-EPh (E = S, Se, and Te) Elimination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8621
_journal_page_last               8623
_journal_paper_doi               10.1021/ic035077d
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C53 H72 Mo N4 O Se'
_chemical_formula_weight         956.05
_chemical_name_common            2_Se
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.261(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.534(2)
_cell_length_b                   24.450(2)
_cell_length_c                   21.635(2)
_cell_measurement_reflns_used    13223
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.02
_cell_volume                     10122.7(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0937
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38394
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.412
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         13223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.922
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0649P)²+31.5519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1719
_reflns_number_gt                9519
_reflns_number_total             13223
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            ic035077dsi20030915_124914_3.cif
_cod_data_source_block           003008m
_cod_original_cell_volume        10122.5(18)
_cod_database_code               4312838
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_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 0.23893(4) 0.50487(3) 0.23308(3) 0.0238(2) Uani 1 1 d . . .
Se1 Se 0.38532(5) 0.62794(4) 0.28534(5) 0.0415(3) Uani 1 1 d . . .
N1 N 0.1993(3) 0.4908(3) 0.3018(3) 0.0265(17) Uani 1 1 d . . .
O1 O 0.3005(4) 0.2468(3) -0.0347(4) 0.062(2) Uani 1 1 d . . .
Mo2 Mo 0.24090(4) 0.98869(3) 0.75241(3) 0.0203(2) Uani 1 1 d . . .
Se2 Se 0.34486(5) 0.84946(4) 0.73150(4) 0.0301(2) Uani 1 1 d . . .
N2 N 0.3301(3) 0.4692(3) 0.2463(3) 0.0277(17) Uani 1 1 d . . .
C2 C 0.3429(4) 0.5114(3) 0.1488(4) 0.030(2) Uani 1 1 d . . .
H2A H 0.3346 0.5454 0.1638 0.036 Uiso 1 1 calc R . .
O2 O 0.483(3) 0.7076(16) 0.511(4) 0.50(8) Uani 0.50 1 d P . .
O2A O 0.4697(15) 0.6614(13) 0.4903(18) 0.163(12) Uani 0.50 1 d P . .
N3 N 0.1683(3) 0.5022(3) 0.1442(3) 0.0285(17) Uani 1 1 d . . .
N4 N 0.2566(4) 0.5764(3) 0.2413(3) 0.0321(19) Uani 1 1 d . . .
C4 C 0.2849(5) 0.6248(3) 0.2544(4) 0.030(2) Uani 1 1 d . . .
N5 N 0.1472(3) 0.9975(3) 0.6853(3) 0.0251(16) Uani 1 1 d . . .
N6 N 0.2412(3) 1.0112(3) 0.8402(3) 0.0232(16) Uani 1 1 d . . .
C6 C 0.2054(5) 0.8920(4) 0.9656(4) 0.037(2) Uani 1 1 d . . .
H6A H 0.1983 0.8667 0.9946 0.045 Uiso 1 1 calc R . .
N7 N 0.3169(3) 1.0150(3) 0.7252(3) 0.0220(16) Uani 1 1 d . . .
C8 C 0.2722(4) 0.8656(4) 0.7670(4) 0.028(2) Uani 1 1 d . . .
N8 N 0.2519(3) 0.9156(3) 0.7634(3) 0.0235(17) Uani 1 1 d . . .
C11 C 0.1777(4) 0.4343(3) 0.2995(4) 0.025(2) Uani 1 1 d . . .
C12 C 0.1113(5) 0.4186(4) 0.2593(5) 0.037(2) Uani 1 1 d . . .
H12A H 0.0799 0.4447 0.2341 0.044 Uiso 1 1 calc R . .
C13 C 0.0906(4) 0.3636(4) 0.2559(4) 0.033(2) Uani 1 1 d . . .
C14 C 0.1389(5) 0.3254(4) 0.2903(4) 0.033(2) Uani 1 1 d . . .
H14A H 0.1266 0.2886 0.2858 0.040 Uiso 1 1 calc R . .
C15 C 0.2057(5) 0.3402(3) 0.3316(4) 0.033(2) Uani 1 1 d . . .
C16 C 0.2243(4) 0.3948(3) 0.3356(4) 0.030(2) Uani 1 1 d . . .
H16A H 0.2691 0.4051 0.3630 0.036 Uiso 1 1 calc R . .
C17 C 0.1734(5) 0.5270(3) 0.3446(4) 0.030(2) Uani 1 1 d . . .
C18 C 0.1027(5) 0.5501(4) 0.3045(5) 0.051(3) Uani 1 1 d . . .
H18A H 0.0702 0.5206 0.2872 0.077 Uiso 1 1 calc R . .
H18B H 0.1060 0.5714 0.2685 0.077 Uiso 1 1 calc R . .
H18C H 0.0868 0.5729 0.3323 0.077 Uiso 1 1 calc R . .
C21 C 0.3442(4) 0.4649(4) 0.1863(4) 0.030(2) Uani 1 1 d . . .
C22 C 0.3573(5) 0.4148(4) 0.1625(5) 0.038(2) Uani 1 1 d . . .
H22A H 0.3572 0.3832 0.1865 0.046 Uiso 1 1 calc R . .
C23 C 0.3702(5) 0.4104(4) 0.1050(5) 0.042(3) Uani 1 1 d . . .
C24 C 0.3684(4) 0.4570(4) 0.0685(4) 0.035(2) Uani 1 1 d . . .
H24A H 0.3770 0.4545 0.0293 0.042 Uiso 1 1 calc R . .
C25 C 0.3538(4) 0.5078(4) 0.0894(4) 0.031(2) Uani 1 1 d . . .
C27 C 0.3901(4) 0.4576(4) 0.3094(4) 0.031(2) Uani 1 1 d . . .
C28 C 0.3947(5) 0.3966(3) 0.3254(4) 0.036(2) Uani 1 1 d . . .
H28A H 0.3517 0.3846 0.3289 0.053 Uiso 1 1 calc R . .
H28B H 0.4325 0.3902 0.3667 0.053 Uiso 1 1 calc R . .
H28C H 0.4029 0.3766 0.2907 0.053 Uiso 1 1 calc R . .
C29 C 0.4586(5) 0.4764(4) 0.3040(5) 0.041(3) Uani 1 1 d . . .
H29A H 0.4561 0.5148 0.2945 0.062 Uiso 1 1 calc R . .
H29B H 0.4664 0.4567 0.2690 0.062 Uiso 1 1 calc R . .
H29C H 0.4963 0.4695 0.3451 0.062 Uiso 1 1 calc R . .
C31 C 0.1335(5) 0.5518(4) 0.1149(4) 0.032(2) Uani 1 1 d . . .
C32 C 0.0712(5) 0.5679(4) 0.1206(4) 0.036(2) Uani 1 1 d . . .
H32A H 0.0512 0.5459 0.1440 0.043 Uiso 1 1 calc R . .
C33 C 0.0382(4) 0.6153(4) 0.0926(5) 0.037(2) Uani 1 1 d . . .
C34 C 0.0696(5) 0.6484(4) 0.0583(5) 0.043(3) Uani 1 1 d . . .
H34A H 0.0485 0.6814 0.0404 0.052 Uiso 1 1 calc R . .
C35 C 0.1311(5) 0.6335(4) 0.0505(4) 0.041(3) Uani 1 1 d . . .
C36 C 0.1623(5) 0.5854(4) 0.0794(4) 0.034(2) Uani 1 1 d . . .
H36A H 0.2040 0.5750 0.0752 0.041 Uiso 1 1 calc R . .
C37 C 0.1443(5) 0.4526(4) 0.0997(4) 0.035(2) Uani 1 1 d . . .
C38 C 0.0665(5) 0.4445(4) 0.0783(4) 0.044(3) Uani 1 1 d . . .
H38A H 0.0428 0.4760 0.0538 0.066 Uiso 1 1 calc R . .
H38B H 0.0541 0.4397 0.1167 0.066 Uiso 1 1 calc R . .
H38C H 0.0530 0.4126 0.0506 0.066 Uiso 1 1 calc R . .
C39 C 0.1804(5) 0.4021(3) 0.1375(5) 0.036(2) Uani 1 1 d . . .
H39A H 0.1674 0.3970 0.1755 0.054 Uiso 1 1 calc R . .
H39B H 0.2301 0.4067 0.1517 0.054 Uiso 1 1 calc R . .
H39C H 0.1665 0.3707 0.1091 0.054 Uiso 1 1 calc R . .
C41 C 0.2450(5) 0.6738(3) 0.2547(4) 0.029(2) Uani 1 1 d . . .
C42 C 0.2745(6) 0.7229(4) 0.2841(5) 0.046(3) Uani 1 1 d . . .
H42A H 0.3229 0.7259 0.3027 0.055 Uiso 1 1 calc R . .
C43 C 0.2342(6) 0.7672(4) 0.2865(5) 0.056(3) Uani 1 1 d . . .
H43A H 0.2553 0.7994 0.3070 0.067 Uiso 1 1 calc R . .
C44 C 0.1632(6) 0.7637(4) 0.2588(5) 0.048(3) Uani 1 1 d . . .
H44A H 0.1360 0.7934 0.2613 0.058 Uiso 1 1 calc R . .
C45 C 0.1323(6) 0.7176(4) 0.2277(5) 0.054(3) Uani 1 1 d . . .
H45A H 0.0839 0.7161 0.2074 0.065 Uiso 1 1 calc R . .
C46 C 0.1722(5) 0.6728(4) 0.2260(5) 0.043(3) Uani 1 1 d . . .
H46A H 0.1501 0.6411 0.2052 0.051 Uiso 1 1 calc R . .
C47 C 0.3515(5) 0.6757(4) 0.1547(5) 0.042(3) Uani 1 1 d . . .
H47A H 0.3062 0.6637 0.1464 0.050 Uiso 1 1 calc R . .
C48 C 0.3682(6) 0.7031(4) 0.1058(5) 0.051(3) Uani 1 1 d . . .
H48A H 0.3335 0.7110 0.0651 0.061 Uiso 1 1 calc R . .
C49 C 0.4354(7) 0.7181(4) 0.1176(7) 0.058(3) Uani 1 1 d . . .
H49A H 0.4462 0.7359 0.0846 0.069 Uiso 1 1 calc R . .
C51 C 0.1261(4) 1.0536(3) 0.6773(4) 0.023(2) Uani 1 1 d . . .
C52 C 0.1405(4) 1.0852(4) 0.6307(4) 0.033(2) Uani 1 1 d . . .
H52A H 0.1637 1.0694 0.6055 0.040 Uiso 1 1 calc R . .
C53 C 0.1208(5) 1.1411(4) 0.6204(4) 0.035(2) Uani 1 1 d . . .
C54 C 0.0896(4) 1.1635(4) 0.6616(5) 0.039(3) Uani 1 1 d . . .
H54A H 0.0782 1.2005 0.6573 0.047 Uiso 1 1 calc R . .
C55 C 0.0744(5) 1.1329(3) 0.7095(5) 0.035(2) Uani 1 1 d . . .
C56 C 0.0943(4) 1.0782(4) 0.7168(4) 0.032(2) Uani 1 1 d . . .
H56A H 0.0860 1.0575 0.7493 0.038 Uiso 1 1 calc R . .
C57 C 0.0877(4) 0.9581(3) 0.6531(4) 0.027(2) Uani 1 1 d . . .
C58 C 0.0441(4) 0.9795(3) 0.5855(4) 0.034(2) Uani 1 1 d . . .
H58A H 0.0240 1.0140 0.5900 0.051 Uiso 1 1 calc R . .
H58B H 0.0074 0.9539 0.5638 0.051 Uiso 1 1 calc R . .
H58C H 0.0729 0.9842 0.5595 0.051 Uiso 1 1 calc R . .
C59 C 0.0437(5) 0.9497(4) 0.6955(5) 0.045(3) Uani 1 1 d . . .
H59A H 0.0250 0.9842 0.7023 0.067 Uiso 1 1 calc R . .
H59B H 0.0722 0.9346 0.7376 0.067 Uiso 1 1 calc R . .
H59C H 0.0061 0.9251 0.6734 0.067 Uiso 1 1 calc R . .
C61 C 0.2283(4) 0.9698(3) 0.8817(4) 0.027(2) Uani 1 1 d . . .
C62 C 0.1639(4) 0.9641(3) 0.8874(4) 0.028(2) Uani 1 1 d . . .
H62A H 0.1276 0.9871 0.8631 0.033 Uiso 1 1 calc R . .
C63 C 0.1519(5) 0.9251(4) 0.9281(5) 0.036(2) Uani 1 1 d . . .
C64 C 0.2821(5) 0.9358(3) 0.9200(4) 0.028(2) Uani 1 1 d . . .
H64A H 0.3264 0.9398 0.9183 0.034 Uiso 1 1 calc R . .
C65 C 0.2709(5) 0.8964(3) 0.9601(4) 0.030(2) Uani 1 1 d . . .
C67 C 0.2584(4) 1.0677(3) 0.8707(4) 0.025(2) Uani 1 1 d . . .
C68 C 0.2566(4) 1.1090(3) 0.8166(4) 0.028(2) Uani 1 1 d . . .
H68A H 0.2899 1.0983 0.7971 0.043 Uiso 1 1 calc R . .
H68B H 0.2682 1.1447 0.8358 0.043 Uiso 1 1 calc R . .
H68C H 0.2107 1.1096 0.7830 0.043 Uiso 1 1 calc R . .
C69 C 0.3297(4) 1.0661(3) 0.9241(4) 0.033(2) Uani 1 1 d . . .
H69A H 0.3634 1.0549 0.9054 0.049 Uiso 1 1 calc R . .
H69B H 0.3298 1.0405 0.9578 0.049 Uiso 1 1 calc R . .
H69C H 0.3416 1.1018 0.9434 0.049 Uiso 1 1 calc R . .
C71 C 0.3783(4) 1.0272(3) 0.7819(4) 0.024(2) Uani 1 1 d . . .
C72 C 0.4114(4) 0.9853(3) 0.8259(4) 0.027(2) Uani 1 1 d . . .
H72A H 0.3940 0.9498 0.8172 0.033 Uiso 1 1 calc R . .
C73 C 0.4692(4) 0.9954(3) 0.8822(4) 0.030(2) Uani 1 1 d . . .
C74 C 0.4946(4) 1.0480(4) 0.8934(4) 0.031(2) Uani 1 1 d . . .
H74A H 0.5330 1.0551 0.9317 0.037 Uiso 1 1 calc R . .
C75 C 0.4657(4) 1.0908(3) 0.8501(4) 0.024(2) Uani 1 1 d . . .
C76 C 0.4061(4) 1.0801(3) 0.7949(4) 0.026(2) Uani 1 1 d . . .
H76A H 0.3844 1.1085 0.7662 0.031 Uiso 1 1 calc R . .
C77 C 0.3265(4) 1.0137(3) 0.6591(4) 0.029(2) Uani 1 1 d . . .
C78 C 0.3213(5) 1.0714(3) 0.6284(4) 0.038(2) Uani 1 1 d . . .
H78A H 0.2768 1.0872 0.6229 0.057 Uiso 1 1 calc R . .
H78B H 0.3262 1.0687 0.5860 0.057 Uiso 1 1 calc R . .
H78C H 0.3579 1.0941 0.6573 0.057 Uiso 1 1 calc R . .
C79 C 0.2714(4) 0.9769(3) 0.6128(4) 0.033(2) Uani 1 1 d . . .
H79A H 0.2752 0.9411 0.6320 0.050 Uiso 1 1 calc R . .
H79B H 0.2781 0.9745 0.5712 0.050 Uiso 1 1 calc R . .
H79C H 0.2260 0.9916 0.6057 0.050 Uiso 1 1 calc R . .
C87 C 0.4842(5) 0.8185(4) 0.8028(5) 0.042(3) Uani 1 1 d . . .
H87A H 0.4886 0.8234 0.7619 0.051 Uiso 1 1 calc R . .
C88 C 0.5408(5) 0.8023(4) 0.8561(5) 0.050(3) Uani 1 1 d . . .
H88A H 0.5833 0.7964 0.8509 0.060 Uiso 1 1 calc R . .
C89' C 0.5361(5) 0.7947(4) 0.9160(5) 0.048(3) Uani 1 1 d . . .
H89A H 0.5749 0.7834 0.9518 0.058 Uiso 1 1 calc R . .
C89 C 0.1685(6) 0.7364(4) 0.8271(5) 0.050(3) Uani 1 1 d . . .
H89B H 0.1457 0.7085 0.8404 0.060 Uiso 1 1 calc R . .
C91 C 0.2378(8) 0.2562(7) -0.0248(8) 0.115(6) Uani 1 1 d . . .
H91A H 0.1995 0.2389 -0.0599 0.138 Uiso 1 1 calc R . .
H91B H 0.2285 0.2952 -0.0260 0.138 Uiso 1 1 calc R . .
C92 C 0.2427(9) 0.2335(10) 0.0405(9) 0.181(10) Uani 1 1 d . . .
H92A H 0.1996 0.2399 0.0471 0.272 Uiso 1 1 calc R . .
H92B H 0.2802 0.2512 0.0752 0.272 Uiso 1 1 calc R . .
H92C H 0.2516 0.1949 0.0414 0.272 Uiso 1 1 calc R . .
C93 C 0.3007(6) 0.2666(5) -0.0954(5) 0.066(3) Uani 1 1 d . . .
H93A H 0.2930 0.3058 -0.0979 0.079 Uiso 1 1 calc R . .
H93B H 0.2631 0.2496 -0.1315 0.079 Uiso 1 1 calc R . .
C94 C 0.3681(6) 0.2542(5) -0.1015(6) 0.069(3) Uani 1 1 d . . .
H94A H 0.3681 0.2678 -0.1431 0.103 Uiso 1 1 calc R . .
H94B H 0.3752 0.2153 -0.0996 0.103 Uiso 1 1 calc R . .
H94C H 0.4050 0.2713 -0.0659 0.103 Uiso 1 1 calc R . .
C95 C 0.428(3) 0.6527(19) 0.517(3) 0.35(4) Uani 1 1 d . . .
C96 C 0.4242(11) 0.5940(16) 0.5140(11) 0.249(18) Uani 1 1 d . . .
H96A H 0.3767 0.5831 0.4909 0.374 Uiso 1 1 calc R . .
H96B H 0.4405 0.5792 0.5581 0.374 Uiso 1 1 calc R . .
H96C H 0.4529 0.5805 0.4907 0.374 Uiso 1 1 calc R . .
C97 C 0.4489(16) 0.7219(12) 0.475(2) 0.24(2) Uani 1 1 d . . .
C98 C 0.482(2) 0.7406(12) 0.4292(12) 0.271(19) Uani 1 1 d . . .
H98A H 0.4723 0.7789 0.4203 0.406 Uiso 1 1 calc R . .
H98B H 0.4627 0.7205 0.3885 0.406 Uiso 1 1 calc R . .
H98C H 0.5311 0.7348 0.4484 0.406 Uiso 1 1 calc R . .
C110 C 0.1705(5) 0.4947(4) 0.4031(4) 0.047(3) Uani 1 1 d . . .
H11A H 0.1383 0.4648 0.3874 0.071 Uiso 1 1 calc R . .
H11B H 0.1552 0.5181 0.4308 0.071 Uiso 1 1 calc R . .
H11C H 0.2161 0.4807 0.4282 0.071 Uiso 1 1 calc R . .
C112 C 0.2252(5) 0.5734(4) 0.3723(5) 0.049(3) Uani 1 1 d . . .
H11D H 0.2703 0.5585 0.3977 0.074 Uiso 1 1 calc R . .
H11E H 0.2095 0.5962 0.4002 0.074 Uiso 1 1 calc R . .
H11F H 0.2286 0.5949 0.3364 0.074 Uiso 1 1 calc R . .
C131 C 0.0195(5) 0.3470(4) 0.2114(5) 0.056(3) Uani 1 1 d . . .
H13A H 0.0139 0.3083 0.2153 0.084 Uiso 1 1 calc R . .
H13B H 0.0133 0.3558 0.1664 0.084 Uiso 1 1 calc R . .
H13C H -0.0147 0.3662 0.2238 0.084 Uiso 1 1 calc R . .
C151 C 0.2571(5) 0.2986(4) 0.3719(5) 0.047(3) Uani 1 1 d . . .
H15A H 0.3002 0.3164 0.3974 0.071 Uiso 1 1 calc R . .
H15B H 0.2656 0.2722 0.3429 0.071 Uiso 1 1 calc R . .
H15C H 0.2386 0.2805 0.4013 0.071 Uiso 1 1 calc R . .
C210 C 0.3789(5) 0.4893(4) 0.3648(4) 0.037(2) Uani 1 1 d . . .
H21A H 0.3762 0.5277 0.3547 0.056 Uiso 1 1 calc R . .
H21B H 0.4172 0.4827 0.4056 0.056 Uiso 1 1 calc R . .
H21C H 0.3361 0.4777 0.3692 0.056 Uiso 1 1 calc R . .
C231 C 0.3872(6) 0.3554(4) 0.0806(5) 0.058(3) Uani 1 1 d . . .
H23A H 0.3863 0.3271 0.1110 0.087 Uiso 1 1 calc R . .
H23B H 0.4328 0.3570 0.0779 0.087 Uiso 1 1 calc R . .
H23C H 0.3531 0.3475 0.0375 0.087 Uiso 1 1 calc R . .
C251 C 0.3512(5) 0.5584(4) 0.0478(4) 0.039(2) Uani 1 1 d . . .
H25A H 0.3598 0.5481 0.0086 0.058 Uiso 1 1 calc R . .
H25B H 0.3862 0.5839 0.0730 0.058 Uiso 1 1 calc R . .
H25C H 0.3059 0.5750 0.0353 0.058 Uiso 1 1 calc R . .
C310 C 0.1665(5) 0.4578(4) 0.0400(4) 0.043(3) Uani 1 1 d . . .
H31A H 0.1450 0.4895 0.0147 0.064 Uiso 1 1 calc R . .
H31B H 0.1522 0.4258 0.0128 0.064 Uiso 1 1 calc R . .
H31C H 0.2164 0.4614 0.0550 0.064 Uiso 1 1 calc R . .
C331 C -0.0272(5) 0.6348(4) 0.1019(5) 0.052(3) Uani 1 1 d . . .
H33A H -0.0418 0.6080 0.1266 0.077 Uiso 1 1 calc R . .
H33B H -0.0635 0.6400 0.0594 0.077 Uiso 1 1 calc R . .
H33C H -0.0179 0.6688 0.1257 0.077 Uiso 1 1 calc R . .
C351 C 0.1642(6) 0.6695(4) 0.0136(5) 0.055(3) Uani 1 1 d . . .
H35A H 0.2067 0.6529 0.0137 0.082 Uiso 1 1 calc R . .
H35B H 0.1746 0.7046 0.0348 0.082 Uiso 1 1 calc R . .
H35C H 0.1326 0.6741 -0.0314 0.082 Uiso 1 1 calc R . .
C410 C 0.4859(7) 0.7078(4) 0.1757(8) 0.067(4) Uani 1 1 d . . .
H41A H 0.5319 0.7174 0.1825 0.080 Uiso 1 1 calc R . .
C411 C 0.4703(5) 0.6830(4) 0.2256(6) 0.050(3) Uani 1 1 d . . .
H41B H 0.5055 0.6772 0.2666 0.060 Uiso 1 1 calc R . .
C412 C 0.4035(5) 0.6669(3) 0.2153(5) 0.035(2) Uani 1 1 d . . .
C510 C 0.1173(5) 0.9035(3) 0.6419(5) 0.043(3) Uani 1 1 d . . .
H51A H 0.1447 0.9089 0.6147 0.064 Uiso 1 1 calc R . .
H51B H 0.0796 0.8788 0.6201 0.064 Uiso 1 1 calc R . .
H51C H 0.1462 0.8884 0.6838 0.064 Uiso 1 1 calc R . .
C531 C 0.1332(6) 1.1735(4) 0.5669(5) 0.054(3) Uani 1 1 d . . .
H53A H 0.1169 1.2103 0.5671 0.081 Uiso 1 1 calc R . .
H53B H 0.1085 1.1570 0.5246 0.081 Uiso 1 1 calc R . .
H53C H 0.1823 1.1741 0.5747 0.081 Uiso 1 1 calc R . .
C551 C 0.0417(6) 1.1601(4) 0.7549(5) 0.056(3) Uani 1 1 d . . .
H55A H 0.0353 1.1333 0.7846 0.084 Uiso 1 1 calc R . .
H55B H -0.0027 1.1755 0.7285 0.084 Uiso 1 1 calc R . .
H55C H 0.0720 1.1885 0.7800 0.084 Uiso 1 1 calc R . .
C610 C 0.2049(5) 1.0857(4) 0.9007(5) 0.042(3) Uani 1 1 d . . .
H61A H 0.2053 1.0604 0.9348 0.062 Uiso 1 1 calc R . .
H61B H 0.1592 1.0864 0.8667 0.062 Uiso 1 1 calc R . .
H61C H 0.2167 1.1216 0.9195 0.062 Uiso 1 1 calc R . .
C631 C 0.0804(5) 0.9193(5) 0.9328(6) 0.062(3) Uani 1 1 d . . .
H63A H 0.0814 0.8903 0.9631 0.092 Uiso 1 1 calc R . .
H63B H 0.0466 0.9108 0.8898 0.092 Uiso 1 1 calc R . .
H63C H 0.0678 0.9529 0.9484 0.092 Uiso 1 1 calc R . .
C651 C 0.3289(5) 0.8574(4) 0.9988(5) 0.052(3) Uani 1 1 d . . .
H65A H 0.3704 0.8655 0.9899 0.078 Uiso 1 1 calc R . .
H65B H 0.3146 0.8204 0.9857 0.078 Uiso 1 1 calc R . .
H65C H 0.3384 0.8615 1.0454 0.078 Uiso 1 1 calc R . .
C710 C 0.3981(4) 0.9900(4) 0.6674(4) 0.034(2) Uani 1 1 d . . .
H71A H 0.4025 0.9541 0.6863 0.051 Uiso 1 1 calc R . .
H71B H 0.4341 1.0133 0.6961 0.051 Uiso 1 1 calc R . .
H71C H 0.4027 0.9879 0.6248 0.051 Uiso 1 1 calc R . .
C731 C 0.5020(5) 0.9505(4) 0.9299(4) 0.036(2) Uani 1 1 d . . .
H73A H 0.5413 0.9647 0.9659 0.054 Uiso 1 1 calc R . .
H73B H 0.5175 0.9222 0.9078 0.054 Uiso 1 1 calc R . .
H73C H 0.4685 0.9358 0.9468 0.054 Uiso 1 1 calc R . .
C751 C 0.4921(5) 1.1487(4) 0.8643(5) 0.050(3) Uani 1 1 d . . .
H75A H 0.5334 1.1494 0.9037 0.076 Uiso 1 1 calc R . .
H75B H 0.4568 1.1713 0.8706 0.076 Uiso 1 1 calc R . .
H75C H 0.5030 1.1624 0.8275 0.076 Uiso 1 1 calc R . .
C810 C 0.2179(5) 0.7238(4) 0.8000(5) 0.048(3) Uani 1 1 d . . .
H81A H 0.2278 0.6874 0.7947 0.057 Uiso 1 1 calc R . .
C811 C 0.4162(5) 0.8206(3) 0.8709(4) 0.032(2) Uani 1 1 d . . .
H81B H 0.3743 0.8272 0.8770 0.039 Uiso 1 1 calc R . .
C812 C 0.4203(5) 0.8277(3) 0.8090(4) 0.031(2) Uani 1 1 d . . .
C813 C 0.1863(5) 0.8308(3) 0.8134(4) 0.035(2) Uani 1 1 d . . .
H81C H 0.1747 0.8670 0.8177 0.042 Uiso 1 1 calc R . .
C814 C 0.1529(5) 0.7899(4) 0.8344(5) 0.044(3) Uani 1 1 d . . .
H81D H 0.1202 0.7986 0.8533 0.053 Uiso 1 1 calc R . .
C815 C 0.4741(5) 0.8038(3) 0.9237(4) 0.036(2) Uani 1 1 d . . .
H81E H 0.4708 0.7986 0.9650 0.044 Uiso 1 1 calc R . .
C816 C 0.2530(5) 0.7649(4) 0.7806(4) 0.035(2) Uani 1 1 d . . .
H81F H 0.2876 0.7558 0.7641 0.042 Uiso 1 1 calc R . .
C817 C 0.2366(4) 0.8201(3) 0.7860(4) 0.028(2) Uani 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'
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
N4 Mo1 N3 100.6(3) . . ?
N4 Mo1 N1 102.8(3) . . ?
N3 Mo1 N1 112.1(3) . . ?
N4 Mo1 N2 105.6(3) . . ?
N3 Mo1 N2 117.0(3) . . ?
N1 Mo1 N2 116.1(3) . . ?
C4 Se1 C412 103.5(4) . . ?
C11 N1 C17 114.1(6) . . ?
C11 N1 Mo1 110.4(5) . . ?
C17 N1 Mo1 134.0(5) . . ?
C91 O1 C93 113.8(10) . . ?
N8 Mo2 N5 104.4(3) . . ?
N8 Mo2 N7 106.7(3) . . ?
N5 Mo2 N7 114.5(3) . . ?
N8 Mo2 N6 101.1(3) . . ?
N5 Mo2 N6 110.0(3) . . ?
N7 Mo2 N6 118.1(3) . . ?
C812 Se2 C8 101.8(4) . . ?
C21 N2 C27 116.2(7) . . ?
C21 N2 Mo1 113.0(5) . . ?
C27 N2 Mo1 129.4(5) . . ?
C25 C2 C21 121.0(8) . . ?
C97 O2 O2A 93(5) . . ?
C97 O2 C95 93(6) . . ?
O2A O2 C95 43(3) . . ?
C95 O2A O2 95(6) . . ?
C95 O2A C97 95(3) . . ?
O2 O2A C97 36(3) . . ?
C31 N3 C37 113.7(7) . . ?
C31 N3 Mo1 118.8(5) . . ?
C37 N3 Mo1 127.5(5) . . ?
C4 N4 Mo1 166.3(7) . . ?
N4 C4 C41 122.8(8) . . ?
N4 C4 Se1 116.6(6) . . ?
C41 C4 Se1 120.1(6) . . ?
C51 N5 C57 113.4(6) . . ?
C51 N5 Mo2 111.7(5) . . ?
C57 N5 Mo2 133.1(5) . . ?
C61 N6 C67 115.8(6) . . ?
C61 N6 Mo2 117.8(5) . . ?
C67 N6 Mo2 126.2(5) . . ?
C63 C6 C65 119.6(8) . . ?
C71 N7 C77 116.0(6) . . ?
C71 N7 Mo2 111.0(5) . . ?
C77 N7 Mo2 131.7(5) . . ?
N8 C8 C817 123.6(8) . . ?
N8 C8 Se2 116.5(6) . . ?
C817 C8 Se2 119.2(6) . . ?
C8 N8 Mo2 166.4(7) . . ?
C12 C11 C16 118.9(8) . . ?
C12 C11 N1 120.6(7) . . ?
C16 C11 N1 120.5(7) . . ?
C11 C12 C13 120.7(8) . . ?
C14 C13 C12 118.7(8) . . ?
C14 C13 C131 120.9(9) . . ?
C12 C13 C131 120.2(9) . . ?
C13 C14 C15 121.6(8) . . ?
C16 C15 C14 118.7(8) . . ?
C16 C15 C151 120.0(9) . . ?
C14 C15 C151 121.4(8) . . ?
C15 C16 C11 121.3(8) . . ?
C18 C17 N1 110.3(7) . . ?
C18 C17 C110 110.8(8) . . ?
N1 C17 C110 109.6(7) . . ?
C18 C17 C112 109.8(8) . . ?
N1 C17 C112 109.2(7) . . ?
C110 C17 C112 107.1(8) . . ?
C2 C21 C22 117.9(8) . . ?
C2 C21 N2 120.0(8) . . ?
C22 C21 N2 122.0(8) . . ?
C23 C22 C21 122.2(9) . . ?
C22 C23 C24 118.7(9) . . ?
C22 C23 C231 121.8(9) . . ?
C24 C23 C231 119.5(9) . . ?
C23 C24 C25 121.1(8) . . ?
C2 C25 C24 119.0(8) . . ?
C2 C25 C251 121.1(8) . . ?
C24 C25 C251 119.9(8) . . ?
N2 C27 C210 108.2(7) . . ?
N2 C27 C29 110.5(7) . . ?
C210 C27 C29 108.4(7) . . ?
N2 C27 C28 110.8(7) . . ?
C210 C27 C28 109.6(7) . . ?
C29 C27 C28 109.2(7) . . ?
C32 C31 C36 118.0(9) . . ?
C32 C31 N3 122.0(8) . . ?
C36 C31 N3 120.0(8) . . ?
C33 C32 C31 121.8(9) . . ?
C32 C33 C34 118.4(9) . . ?
C32 C33 C331 122.0(9) . . ?
C34 C33 C331 119.4(9) . . ?
C35 C34 C33 121.8(9) . . ?
C36 C35 C34 117.7(9) . . ?
C36 C35 C351 121.0(10) . . ?
C34 C35 C351 121.2(9) . . ?
C35 C36 C31 122.3(9) . . ?
C38 C37 N3 111.4(7) . . ?
C38 C37 C39 108.3(7) . . ?
N3 C37 C39 109.1(7) . . ?
C38 C37 C310 111.1(8) . . ?
N3 C37 C310 110.1(7) . . ?
C39 C37 C310 106.6(8) . . ?
C42 C41 C46 115.9(9) . . ?
C42 C41 C4 124.1(9) . . ?
C46 C41 C4 120.0(8) . . ?
C43 C42 C41 121.9(10) . . ?
C44 C43 C42 119.8(10) . . ?
C45 C44 C43 120.5(10) . . ?
C44 C45 C46 120.0(10) . . ?
C45 C46 C41 121.9(9) . . ?
C412 C47 C48 118.6(9) . . ?
C49 C48 C47 119.9(11) . . ?
C410 C49 C48 121.1(11) . . ?
C52 C51 C56 118.6(8) . . ?
C52 C51 N5 119.2(8) . . ?
C56 C51 N5 122.1(7) . . ?
C51 C52 C53 121.9(8) . . ?
C54 C53 C52 116.8(8) . . ?
C54 C53 C531 122.4(8) . . ?
C52 C53 C531 120.8(9) . . ?
C53 C54 C55 123.0(8) . . ?
C56 C55 C54 117.5(8) . . ?
C56 C55 C551 121.6(8) . . ?
C54 C55 C551 120.7(8) . . ?
C51 C56 C55 122.1(8) . . ?
C58 C57 N5 108.8(7) . . ?
C58 C57 C59 111.0(7) . . ?
N5 C57 C59 111.4(7) . . ?
C58 C57 C510 106.4(7) . . ?
N5 C57 C510 109.3(7) . . ?
C59 C57 C510 109.8(7) . . ?
C62 C61 C64 117.8(8) . . ?
C62 C61 N6 121.8(7) . . ?
C64 C61 N6 120.3(8) . . ?
C61 C62 C63 121.8(8) . . ?
C6 C63 C62 119.7(9) . . ?
C6 C63 C631 119.6(8) . . ?
C62 C63 C631 120.7(8) . . ?
C65 C64 C61 121.2(8) . . ?
C64 C65 C6 119.8(8) . . ?
C64 C65 C651 120.8(8) . . ?
C6 C65 C651 119.3(8) . . ?
C69 C67 N6 108.6(6) . . ?
C69 C67 C610 109.3(7) . . ?
N6 C67 C610 110.9(7) . . ?
C69 C67 C68 110.6(7) . . ?
N6 C67 C68 109.2(6) . . ?
C610 C67 C68 108.3(7) . . ?
C72 C71 C76 118.6(7) . . ?
C72 C71 N7 119.4(7) . . ?
C76 C71 N7 122.0(7) . . ?
C73 C72 C71 121.4(8) . . ?
C74 C73 C72 118.2(8) . . ?
C74 C73 C731 121.2(8) . . ?
C72 C73 C731 120.6(8) . . ?
C73 C74 C75 123.0(8) . . ?
C74 C75 C76 117.8(7) . . ?
C74 C75 C751 122.5(8) . . ?
C76 C75 C751 119.4(8) . . ?
C75 C76 C71 121.0(8) . . ?
C79 C77 N7 108.6(7) . . ?
C79 C77 C710 108.0(7) . . ?
N7 C77 C710 110.3(6) . . ?
C79 C77 C78 110.0(7) . . ?
N7 C77 C78 112.0(7) . . ?
C710 C77 C78 107.9(7) . . ?
C88 C87 C812 120.8(9) . . ?
C89' C88 C87 121.0(10) . . ?
C88 C89' C815 119.5(9) . . ?
C814 C89 C810 120.0(9) . . ?
O1 C91 C92 109.6(15) . . ?
O1 C93 C94 109.7(9) . . ?
O2A C95 C96 101(4) . . ?
O2A C95 O2 42(3) . . ?
C96 C95 O2 141(4) . . ?
O2 C97 C98 107(8) . . ?
O2 C97 O2A 51(3) . . ?
C98 C97 O2A 106(3) . . ?
C49 C410 C411 120.1(11) . . ?
C412 C411 C410 120.5(11) . . ?
C411 C412 C47 119.7(9) . . ?
C411 C412 Se1 118.8(8) . . ?
C47 C412 Se1 121.4(7) . . ?
C89 C810 C816 120.8(9) . . ?
C815 C811 C812 120.1(9) . . ?
C811 C812 C87 117.8(8) . . ?
C811 C812 Se2 124.9(7) . . ?
C87 C812 Se2 117.2(7) . . ?
C814 C813 C817 122.7(9) . . ?
C89 C814 C813 119.3(10) . . ?
C89' C815 C811 120.8(9) . . ?
C810 C816 C817 120.2(9) . . ?
C813 C817 C816 116.9(8) . . ?
C813 C817 C8 120.0(8) . . ?
C816 C817 C8 123.0(8) . . ?
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 N4 1.782(7) . ?
Mo1 N3 1.945(7) . ?
Mo1 N1 1.966(7) . ?
Mo1 N2 1.989(6) . ?
Se1 C4 1.925(9) . ?
Se1 C412 1.936(9) . ?
N1 C11 1.446(10) . ?
N1 C17 1.511(10) . ?
O1 C91 1.398(15) . ?
O1 C93 1.401(12) . ?
Mo2 N8 1.807(6) . ?
Mo2 N5 1.957(6) . ?
Mo2 N7 1.965(6) . ?
Mo2 N6 1.975(6) . ?
Se2 C812 1.901(9) . ?
Se2 C8 1.949(8) . ?
N2 C21 1.433(11) . ?
N2 C27 1.498(10) . ?
C2 C25 1.384(11) . ?
C2 C21 1.392(11) . ?
O2 C97 0.90(6) . ?
O2 O2A 1.21(4) . ?
O2 C95 1.79(8) . ?
O2A C95 1.21(4) . ?
O2A C97 1.54(4) . ?
N3 C31 1.432(11) . ?
N3 C37 1.515(10) . ?
N4 C4 1.304(10) . ?
C4 C41 1.451(12) . ?
N5 C51 1.430(10) . ?
N5 C57 1.514(10) . ?
N6 C61 1.441(10) . ?
N6 C67 1.517(10) . ?
C6 C63 1.370(12) . ?
C6 C65 1.396(12) . ?
N7 C71 1.436(10) . ?
N7 C77 1.512(10) . ?
C8 N8 1.285(10) . ?
C8 C817 1.468(12) . ?
C11 C12 1.380(12) . ?
C11 C16 1.385(11) . ?
C12 C13 1.404(12) . ?
C13 C14 1.369(12) . ?
C13 C131 1.485(12) . ?
C14 C15 1.387(12) . ?
C15 C16 1.381(11) . ?
C15 C151 1.498(12) . ?
C17 C18 1.505(12) . ?
C17 C110 1.513(12) . ?
C17 C112 1.521(12) . ?
C21 C22 1.392(12) . ?
C22 C23 1.368(13) . ?
C23 C24 1.380(12) . ?
C23 C231 1.531(12) . ?
C24 C25 1.391(12) . ?
C25 C251 1.519(11) . ?
C27 C210 1.514(12) . ?
C27 C29 1.523(12) . ?
C27 C28 1.525(12) . ?
C31 C32 1.387(12) . ?
C31 C36 1.394(12) . ?
C32 C33 1.367(12) . ?
C33 C34 1.402(13) . ?
C33 C331 1.506(13) . ?
C34 C35 1.383(13) . ?
C35 C36 1.376(12) . ?
C35 C351 1.508(13) . ?
C37 C38 1.506(12) . ?
C37 C39 1.517(12) . ?
C37 C310 1.524(12) . ?
C41 C42 1.391(12) . ?
C41 C46 1.395(12) . ?
C42 C43 1.375(13) . ?
C43 C44 1.363(14) . ?
C44 C45 1.348(13) . ?
C45 C46 1.377(13) . ?
C47 C412 1.376(13) . ?
C47 C48 1.395(13) . ?
C48 C49 1.359(14) . ?
C49 C410 1.333(16) . ?
C51 C52 1.384(11) . ?
C51 C56 1.386(12) . ?
C52 C53 1.420(12) . ?
C53 C54 1.386(12) . ?
C53 C531 1.500(12) . ?
C54 C55 1.400(12) . ?
C55 C56 1.391(11) . ?
C55 C551 1.527(12) . ?
C57 C58 1.505(11) . ?
C57 C59 1.517(12) . ?
C57 C510 1.520(11) . ?
C61 C62 1.378(11) . ?
C61 C64 1.390(11) . ?
C62 C63 1.379(11) . ?
C63 C631 1.514(13) . ?
C64 C65 1.369(11) . ?
C65 C651 1.521(12) . ?
C67 C69 1.502(11) . ?
C67 C610 1.529(12) . ?
C67 C68 1.536(11) . ?
C71 C72 1.395(11) . ?
C71 C76 1.401(11) . ?
C72 C73 1.379(11) . ?
C73 C74 1.377(11) . ?
C73 C731 1.489(11) . ?
C74 C75 1.386(11) . ?
C75 C76 1.390(11) . ?
C75 C751 1.508(12) . ?
C77 C79 1.506(11) . ?
C77 C710 1.530(11) . ?
C77 C78 1.547(11) . ?
C87 C88 1.365(13) . ?
C87 C812 1.384(12) . ?
C88 C89' 1.347(14) . ?
C89' C815 1.359(13) . ?
C89 C814 1.371(13) . ?
C89 C810 1.376(14) . ?
C91 C92 1.49(2) . ?
C93 C94 1.469(14) . ?
C95 C96 1.44(5) . ?
C97 C98 1.47(4) . ?
C410 C411 1.372(15) . ?
C411 C412 1.367(12) . ?
C810 C816 1.388(12) . ?
C811 C815 1.380(12) . ?
C811 C812 1.382(12) . ?
C813 C814 1.379(12) . ?
C813 C817 1.388(12) . ?
C816 C817 1.408(12) . ?
