#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:35:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179337 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/34/4323418.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_4323418
loop_
_publ_author_name
'Peter G. Jones'
'Jörg Laube'
'Carsten Thöne'
_publ_contact_author
;
        Carsten Thöne
        Institut für Anorganische und Analytische Chemie
        Technische Universität Braunschweig
        Postfach 3329
        38023 Braunschweig
        Germany
;
_publ_contact_author_email       thoene@xray36.anchem.nat.tu-bs.de
_publ_contact_author_fax         '049 531 391-5387'
_publ_contact_author_phone       '049 531 391-7350'
_publ_section_title
;
 Organometallic Selenolates. 5.1 Synthesis and Complexing Properties of
 2-Propene- and 2-Methyl-2-propeneselenolato Molybdenum and Tungsten
 Compounds. Crystal Structures of cp(CO)3WSeCH2C(CH3)CH2,
 [cp(CO)2MoSeCH2C(CH3)CH2]2, [cp(CO)3Mo(μ-SeCH2C(CH3)CH2)W(CO)5],
 [cp(CO)3Mo(μ-SeCH2C(CH3)CH2)Mo(CO)5], and
 [cp(CO)3Mo(μ-SeCH2CHCH2)Mo(CO)5]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2097
_journal_page_last               2102
_journal_paper_doi               10.1021/ic961199c
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C22 H24 Mo2 O4 Se2'
_chemical_formula_weight         702.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.151(2)
_cell_length_b                   13.436(3)
_cell_length_c                   16.872(3)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     2468.7(9)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Stoe STADI4'
_diffrn_measurement_method       'Theta/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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7061
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.989
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.041
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_obs          0.0349
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0386P)²+1.8067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0873
_refine_ls_wR_factor_obs         0.0798
_reflns_number_observed          3573
_reflns_number_total             4304
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961199c_1.cif
_cod_data_source_block           broiler
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+1.8067P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+1.8067P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323418
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.75170(4) 0.23109(3) 0.10728(2) 0.02358(12) Uani 1 d . .
C1 C 0.6819(5) 0.1029(4) 0.1276(3) 0.0359(13) Uani 1 d . .
O1 O 0.6449(4) 0.0260(3) 0.1406(3) 0.0500(11) Uani 1 d . .
C2 C 0.7941(5) 0.2132(4) 0.2241(3) 0.0298(12) Uani 1 d . .
O2 O 0.8201(4) 0.1999(3) 0.2936(2) 0.0434(10) Uani 1 d . .
C111 C 0.8320(6) 0.1625(5) 0.0042(4) 0.0444(15) Uani 1 d . .
H111 H 0.7942(6) 0.1055(5) -0.0237(4) 0.053 Uiso 1 calc R .
C112 C 0.8087(6) 0.2608(5) -0.0195(4) 0.046(2) Uani 1 d . .
H112 H 0.7518(6) 0.2826(5) -0.0666(4) 0.056 Uiso 1 calc R .
C113 C 0.8819(6) 0.3211(5) 0.0368(4) 0.052(2) Uani 1 d . .
H113 H 0.8845(6) 0.3917(5) 0.0347(4) 0.062 Uiso 1 calc R .
C114 C 0.9518(5) 0.2614(6) 0.0977(4) 0.049(2) Uani 1 d . .
H114 H 1.0089(5) 0.2842(6) 0.1443(4) 0.059 Uiso 1 calc R .
C115 C 0.9227(6) 0.1625(5) 0.0776(4) 0.050(2) Uani 1 d . .
H115 H 0.9571(6) 0.1056(5) 0.1074(4) 0.060 Uiso 1 calc R .
Se1 Se 0.68102(4) 0.40669(4) 0.15022(3) 0.02429(13) Uani 1 d . .
C5 C 0.7743(5) 0.4451(4) 0.2603(3) 0.0342(13) Uani 1 d . .
H5A H 0.7322(5) 0.5011(4) 0.2811(3) 0.041 Uiso 1 calc R .
H5B H 0.7772(5) 0.3882(4) 0.2979(3) 0.041 Uiso 1 calc R .
C6 C 0.9011(5) 0.4752(5) 0.2570(4) 0.0428(15) Uani 1 d . .
C7 C 0.9139(8) 0.5667(7) 0.2111(5) 0.094(3) Uani 1 d . .
H7A H 0.8731(45) 0.6221(11) 0.2325(23) 0.113 Uiso 1 calc R .
H7B H 0.8759(47) 0.5566(16) 0.1537(8) 0.113 Uiso 1 calc R .
H7C H 1.0012(8) 0.5823(25) 0.2167(29) 0.113 Uiso 1 calc R .
C8 C 0.9963(5) 0.4240(5) 0.2971(4) 0.055(2) Uani 1 d . .
H8A H 1.0774(5) 0.4457(5) 0.2972(4) 0.066 Uiso 1 calc R .
H8B H 0.9836(5) 0.3655(5) 0.3258(4) 0.066 Uiso 1 calc R .
Se2 Se 0.52147(4) 0.26544(4) 0.03602(3) 0.02440(13) Uani 1 d . .
C9 C 0.4255(5) 0.1401(4) 0.0110(3) 0.0337(12) Uani 1 d . .
H9A H 0.4620(5) 0.0984(4) -0.0261(3) 0.040 Uiso 1 calc R .
H9B H 0.4284(5) 0.1021(4) 0.0617(3) 0.040 Uiso 1 calc R .
C10 C 0.2963(5) 0.1637(4) -0.0275(4) 0.0383(14) Uani 1 d . .
C11 C 0.2736(6) 0.2145(5) -0.1085(4) 0.053(2) Uani 1 d . .
H11A H 0.3003(33) 0.1710(13) -0.1481(7) 0.063 Uiso 1 calc R .
H11B H 0.3199(29) 0.2770(15) -0.1038(7) 0.063 Uiso 1 calc R .
H11C H 0.1857(8) 0.2286(26) -0.1266(12) 0.063 Uiso 1 calc R .
C12 C 0.2055(6) 0.1394(6) 0.0085(5) 0.061(2) Uani 1 d . .
H12A H 0.2230(6) 0.1065(6) 0.0595(5) 0.073 Uiso 1 calc R .
H12B H 0.1230(6) 0.1549(6) -0.0168(5) 0.073 Uiso 1 calc R .
Mo2 Mo 0.45172(4) 0.36444(3) 0.15299(2) 0.02222(12) Uani 1 d . .
C3 C 0.4109(5) 0.2329(4) 0.1860(3) 0.0365(13) Uani 1 d . .
O3 O 0.3867(4) 0.1554(3) 0.2080(3) 0.0569(12) Uani 1 d . .
C4 C 0.5235(5) 0.3546(5) 0.2690(3) 0.0369(13) Uani 1 d . .
O4 O 0.5620(4) 0.3462(4) 0.3381(2) 0.0553(13) Uani 1 d . .
C121 C 0.3929(5) 0.5215(4) 0.0903(4) 0.043(2) Uani 1 d . .
H121 H 0.4491(5) 0.5646(4) 0.0721(4) 0.051 Uiso 1 calc R .
C122 C 0.3198(5) 0.4504(4) 0.0430(3) 0.0409(14) Uani 1 d . .
H122 H 0.3172(5) 0.4365(4) -0.0126(3) 0.049 Uiso 1 calc R .
C123 C 0.2502(5) 0.4027(5) 0.0924(4) 0.0405(14) Uani 1 d . .
H123 H 0.1929(5) 0.3504(5) 0.0760(4) 0.049 Uiso 1 calc R .
C124 C 0.2799(5) 0.4457(4) 0.1697(3) 0.0379(13) Uani 1 d . .
H124 H 0.2451(5) 0.4284(4) 0.2145(3) 0.046 Uiso 1 calc R .
C125 C 0.3706(5) 0.5196(4) 0.1697(4) 0.0404(14) Uani 1 d . .
H125 H 0.4089(5) 0.5598(4) 0.2142(4) 0.049 Uiso 1 calc R .
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C2 Mo1 C1 74.4(2) . . y
C2 Mo1 C115 98.1(2) . . ?
C1 Mo1 C115 93.8(2) . . ?
C2 Mo1 C114 93.7(2) . . ?
C1 Mo1 C114 126.6(2) . . ?
C115 Mo1 C114 35.4(2) . . ?
C2 Mo1 C111 131.7(2) . . ?
C1 Mo1 C111 90.8(2) . . ?
C115 Mo1 C111 36.1(2) . . ?
C114 Mo1 C111 58.7(2) . . ?
C2 Mo1 C112 151.1(2) . . ?
C1 Mo1 C112 119.8(2) . . ?
C115 Mo1 C112 58.2(2) . . ?
C114 Mo1 C112 57.4(2) . . ?
C111 Mo1 C112 34.2(2) . . ?
C2 Mo1 C113 121.7(2) . . ?
C1 Mo1 C113 147.3(2) . . ?
C115 Mo1 C113 57.8(2) . . ?
C114 Mo1 C113 34.6(2) . . ?
C111 Mo1 C113 56.8(2) . . ?
C112 Mo1 C113 33.4(2) . . ?
C2 Mo1 Se2 119.1(2) . . y
C1 Mo1 Se2 81.2(2) . . y
C115 Mo1 Se2 139.0(2) . . ?
C114 Mo1 Se2 143.2(2) . . ?
C111 Mo1 Se2 102.9(2) . . ?
C112 Mo1 Se2 89.0(2) . . ?
C113 Mo1 Se2 108.7(2) . . ?
C2 Mo1 Se1 81.6(2) . . y
C1 Mo1 Se1 126.0(2) . . y
C115 Mo1 Se1 137.6(2) . . ?
C114 Mo1 Se1 102.2(2) . . ?
C111 Mo1 Se1 138.6(2) . . ?
C112 Mo1 Se1 104.4(2) . . ?
C113 Mo1 Se1 86.2(2) . . ?
Se2 Mo1 Se1 69.44(2) . . y
O1 C1 Mo1 177.5(5) . . y
O2 C2 Mo1 178.2(5) . . y
C112 C111 C115 107.8(6) . . ?
C112 C111 Mo1 76.1(3) . . ?
C115 C111 Mo1 70.3(3) . . ?
C113 C112 C111 108.3(6) . . ?
C113 C112 Mo1 73.3(3) . . ?
C111 C112 Mo1 69.7(3) . . ?
C112 C113 C114 108.8(6) . . ?
C112 C113 Mo1 73.3(3) . . ?
C114 C113 Mo1 69.4(3) . . ?
C115 C114 C113 107.7(6) . . ?
C115 C114 Mo1 70.8(3) . . ?
C113 C114 Mo1 76.0(3) . . ?
C114 C115 C111 107.3(6) . . ?
C114 C115 Mo1 73.8(3) . . ?
C111 C115 Mo1 73.6(3) . . ?
C5 Se1 Mo2 110.8(2) . . y
C5 Se1 Mo1 111.2(2) . . y
Mo2 Se1 Mo1 99.26(2) . . y
C6 C5 Se1 110.3(4) . . y
C8 C6 C7 122.9(6) . . y
C8 C6 C5 120.4(6) . . y
C7 C6 C5 116.6(6) . . y
C9 Se2 Mo1 112.1(2) . . y
C9 Se2 Mo2 110.7(2) . . y
Mo1 Se2 Mo2 99.36(3) . . y
C10 C9 Se2 109.9(4) . . y
C12 C10 C9 120.8(6) . . y
C12 C10 C11 122.2(6) . . y
C9 C10 C11 117.0(5) . . y
C3 Mo2 C4 73.8(2) . . y
C3 Mo2 C124 98.4(2) . . ?
C4 Mo2 C124 94.7(2) . . ?
C3 Mo2 C125 131.7(2) . . ?
C4 Mo2 C125 91.5(2) . . ?
C124 Mo2 C125 36.0(2) . . ?
C3 Mo2 C123 93.7(2) . . ?
C4 Mo2 C123 127.3(2) . . ?
C124 Mo2 C123 35.5(2) . . ?
C125 Mo2 C123 59.1(2) . . ?
C3 Mo2 C121 151.0(2) . . ?
C4 Mo2 C121 121.2(2) . . ?
C124 Mo2 C121 58.2(2) . . ?
C125 Mo2 C121 35.0(2) . . ?
C123 Mo2 C121 57.4(2) . . ?
C3 Mo2 C122 121.2(2) . . ?
C4 Mo2 C122 149.1(2) . . ?
C124 Mo2 C122 58.2(2) . . ?
C125 Mo2 C122 58.0(2) . . ?
C123 Mo2 C122 34.7(2) . . ?
C121 Mo2 C122 33.8(2) . . ?
C3 Mo2 Se1 119.5(2) . . y
C4 Mo2 Se1 80.9(2) . . y
C124 Mo2 Se1 138.3(2) . . ?
C125 Mo2 Se1 102.41(15) . . ?
C123 Mo2 Se1 143.0(2) . . ?
C121 Mo2 Se1 88.65(14) . . ?
C122 Mo2 Se1 108.59(15) . . ?
C3 Mo2 Se2 83.1(2) . . y
C4 Mo2 Se2 126.4(2) . . y
C124 Mo2 Se2 136.72(15) . . ?
C125 Mo2 Se2 137.1(2) . . ?
C123 Mo2 Se2 101.3(2) . . ?
C121 Mo2 Se2 102.2(2) . . ?
C122 Mo2 Se2 83.93(14) . . ?
Se1 Mo2 Se2 69.54(2) . . y
O3 C3 Mo2 177.9(5) . . y
O4 C4 Mo2 177.1(5) . . y
C122 C121 C125 109.2(5) . . ?
C122 C121 Mo2 73.6(3) . . ?
C125 C121 Mo2 69.6(3) . . ?
C121 C122 C123 107.6(5) . . ?
C121 C122 Mo2 72.6(3) . . ?
C123 C122 Mo2 69.4(3) . . ?
C124 C123 C122 108.3(5) . . ?
C124 C123 Mo2 70.6(3) . . ?
C122 C123 Mo2 75.9(3) . . ?
C123 C124 C125 108.3(5) . . ?
C123 C124 Mo2 73.9(3) . . ?
C125 C124 Mo2 73.5(3) . . ?
C121 C125 C124 106.5(5) . . ?
C121 C125 Mo2 75.4(3) . . ?
C124 C125 Mo2 70.6(3) . . ?
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 C2 1.941(5) . y
Mo1 C1 1.950(6) . y
Mo1 C111 2.313(5) . ?
Mo1 C112 2.393(6) . ?
Mo1 C113 2.393(5) . ?
Mo1 C114 2.308(6) . ?
Mo1 C115 2.269(5) . ?
Mo1 cp 2.006(2) . y
Mo1 Se2 2.6308(9) . y
Mo1 Se1 2.6379(8) . y
C1 O1 1.151(7) . y
C2 O2 1.159(6) . y
C111 C112 1.387(9) . ?
C111 C115 1.421(9) . ?
C112 C113 1.376(9) . ?
C113 C114 1.402(9) . ?
C114 C115 1.392(9) . ?
Se1 C5 1.992(5) . y
Se1 Mo2 2.6294(8) . y
C5 C6 1.482(8) . y
C6 C8 1.323(8) . y
C6 C7 1.476(9) . y
Se2 C9 1.991(5) . y
Se2 Mo2 2.6325(8) . y
C9 C10 1.482(7) . y
C10 C12 1.329(8) . y
C10 C11 1.500(9) . y
Mo2 C3 1.937(6) . y
Mo2 C4 1.954(6) . y
Mo2 C121 2.389(5) . ?
Mo2 C122 2.402(5) . ?
Mo2 C123 2.318(5) . ?
Mo2 C124 2.275(5) . ?
Mo2 C125 2.313(5) . ?
Mo2 cp 2.006(2) . y
C3 O3 1.157(7) . y
C4 O4 1.157(6) . y
C121 C122 1.391(9) . ?
C121 C125 1.415(8) . ?
C122 C123 1.409(8) . ?
C123 C124 1.400(8) . ?
C124 C125 1.417(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Mo1 C1 O1 -64.4(108) . . . . ?
C115 Mo1 C1 O1 33.0(108) . . . . ?
C114 Mo1 C1 O1 18.6(109) . . . . ?
C111 Mo1 C1 O1 69.1(108) . . . . ?
C112 Mo1 C1 O1 88.2(108) . . . . ?
C113 Mo1 C1 O1 60.9(109) . . . . ?
Se2 Mo1 C1 O1 172.0(108) . . . . ?
Se1 Mo1 C1 O1 -131.4(107) . . . . ?
C1 Mo1 C2 O2 40.9(150) . . . . ?
C115 Mo1 C2 O2 -50.8(151) . . . . ?
C114 Mo1 C2 O2 -86.1(150) . . . . ?
C111 Mo1 C2 O2 -35.9(151) . . . . ?
C112 Mo1 C2 O2 -83.3(151) . . . . ?
C113 Mo1 C2 O2 -107.8(150) . . . . ?
Se2 Mo1 C2 O2 111.3(150) . . . . ?
Se1 Mo1 C2 O2 172.0(151) . . . . ?
C2 Mo1 C111 C112 -140.7(4) . . . . ?
C1 Mo1 C111 C112 149.6(4) . . . . ?
C115 Mo1 C111 C112 -115.1(6) . . . . ?
C114 Mo1 C111 C112 -76.9(4) . . . . ?
C112 Mo1 C111 C112 0.0 . . . . ?
C113 Mo1 C111 C112 -35.7(4) . . . . ?
Se2 Mo1 C111 C112 68.3(4) . . . . ?
Se1 Mo1 C111 C112 -5.1(5) . . . . ?
C2 Mo1 C111 C115 -25.6(5) . . . . ?
C1 Mo1 C111 C115 -95.3(4) . . . . ?
C115 Mo1 C111 C115 0.0 . . . . ?
C114 Mo1 C111 C115 38.2(4) . . . . ?
C112 Mo1 C111 C115 115.1(6) . . . . ?
C113 Mo1 C111 C115 79.4(4) . . . . ?
Se2 Mo1 C111 C115 -176.6(4) . . . . ?
Se1 Mo1 C111 C115 110.0(4) . . . . ?
C115 C111 C112 C113 0.0(6) . . . . ?
Mo1 C111 C112 C113 63.5(4) . . . . ?
C115 C111 C112 Mo1 -63.5(4) . . . . ?
Mo1 C111 C112 Mo1 0.0 . . . . ?
C2 Mo1 C112 C113 -39.8(7) . . . . ?
C1 Mo1 C112 C113 -153.2(4) . . . . ?
C115 Mo1 C112 C113 -78.6(4) . . . . ?
C114 Mo1 C112 C113 -36.5(4) . . . . ?
C111 Mo1 C112 C113 -117.5(6) . . . . ?
C113 Mo1 C112 C113 0.0 . . . . ?
Se2 Mo1 C112 C113 127.5(4) . . . . ?
Se1 Mo1 C112 C113 59.0(4) . . . . ?
C2 Mo1 C112 C111 77.7(6) . . . . ?
C1 Mo1 C112 C111 -35.7(5) . . . . ?
C115 Mo1 C112 C111 38.9(4) . . . . ?
C114 Mo1 C112 C111 81.0(4) . . . . ?
C111 Mo1 C112 C111 0.0 . . . . ?
C113 Mo1 C112 C111 117.5(6) . . . . ?
Se2 Mo1 C112 C111 -115.0(4) . . . . ?
Se1 Mo1 C112 C111 176.5(4) . . . . ?
C111 C112 C113 C114 -0.7(7) . . . . ?
Mo1 C112 C113 C114 60.6(4) . . . . ?
C111 C112 C113 Mo1 -61.3(4) . . . . ?
Mo1 C112 C113 Mo1 0.0 . . . . ?
C2 Mo1 C113 C112 158.7(4) . . . . ?
C1 Mo1 C113 C112 46.4(6) . . . . ?
C115 Mo1 C113 C112 79.8(4) . . . . ?
C114 Mo1 C113 C112 118.2(6) . . . . ?
C111 Mo1 C113 C112 36.6(4) . . . . ?
C112 Mo1 C113 C112 0.0 . . . . ?
Se2 Mo1 C113 C112 -56.9(4) . . . . ?
Se1 Mo1 C113 C112 -123.7(4) . . . . ?
C2 Mo1 C113 C114 40.4(5) . . . . ?
C1 Mo1 C113 C114 -71.8(6) . . . . ?
C115 Mo1 C113 C114 -38.4(4) . . . . ?
C114 Mo1 C113 C114 0.0 . . . . ?
C111 Mo1 C113 C114 -81.6(4) . . . . ?
C112 Mo1 C113 C114 -118.2(6) . . . . ?
Se2 Mo1 C113 C114 -175.1(4) . . . . ?
Se1 Mo1 C113 C114 118.1(4) . . . . ?
C112 C113 C114 C115 1.1(7) . . . . ?
Mo1 C113 C114 C115 64.1(4) . . . . ?
C112 C113 C114 Mo1 -63.1(4) . . . . ?
Mo1 C113 C114 Mo1 0.0 . . . . ?
C2 Mo1 C114 C115 98.8(4) . . . . ?
C1 Mo1 C114 C115 25.5(5) . . . . ?
C115 Mo1 C114 C115 0.0 . . . . ?
C111 Mo1 C114 C115 -39.0(4) . . . . ?
C112 Mo1 C114 C115 -79.6(4) . . . . ?
C113 Mo1 C114 C115 -114.8(6) . . . . ?
Se2 Mo1 C114 C115 -107.1(4) . . . . ?
Se1 Mo1 C114 C115 -179.0(3) . . . . ?
C2 Mo1 C114 C113 -146.4(4) . . . . ?
C1 Mo1 C114 C113 140.2(4) . . . . ?
C115 Mo1 C114 C113 114.8(6) . . . . ?
C111 Mo1 C114 C113 75.7(4) . . . . ?
C112 Mo1 C114 C113 35.2(4) . . . . ?
C113 Mo1 C114 C113 0.0 . . . . ?
Se2 Mo1 C114 C113 7.7(6) . . . . ?
Se1 Mo1 C114 C113 -64.3(4) . . . . ?
C113 C114 C115 C111 -1.1(6) . . . . ?
Mo1 C114 C115 C111 66.6(4) . . . . ?
C113 C114 C115 Mo1 -67.7(4) . . . . ?
Mo1 C114 C115 Mo1 0.0 . . . . ?
C112 C111 C115 C114 0.7(6) . . . . ?
Mo1 C111 C115 C114 -66.7(4) . . . . ?
C112 C111 C115 Mo1 67.4(4) . . . . ?
Mo1 C111 C115 Mo1 0.0 . . . . ?
C2 Mo1 C115 C114 -85.0(4) . . . . ?
C1 Mo1 C115 C114 -159.8(4) . . . . ?
C114 Mo1 C115 C114 0.0 . . . . ?
C111 Mo1 C115 C114 114.1(6) . . . . ?
C112 Mo1 C115 C114 77.2(4) . . . . ?
C113 Mo1 C115 C114 37.6(4) . . . . ?
Se2 Mo1 C115 C114 119.2(4) . . . . ?
Se1 Mo1 C115 C114 1.4(5) . . . . ?
C2 Mo1 C115 C111 161.0(4) . . . . ?
C1 Mo1 C115 C111 86.2(4) . . . . ?
C114 Mo1 C115 C111 -114.1(6) . . . . ?
C111 Mo1 C115 C111 0.0 . . . . ?
C112 Mo1 C115 C111 -36.8(4) . . . . ?
C113 Mo1 C115 C111 -76.5(4) . . . . ?
Se2 Mo1 C115 C111 5.1(5) . . . . ?
Se1 Mo1 C115 C111 -112.6(4) . . . . ?
C2 Mo1 Se1 C5 26.4(2) . . . . ?
C1 Mo1 Se1 C5 90.1(3) . . . . ?
C115 Mo1 Se1 C5 -66.5(3) . . . . ?
C114 Mo1 Se1 C5 -65.6(2) . . . . ?
C111 Mo1 Se1 C5 -121.8(3) . . . . ?
C112 Mo1 Se1 C5 -124.7(2) . . . . ?
C113 Mo1 Se1 C5 -96.5(3) . . . . ?
Se2 Mo1 Se1 C5 151.9(2) . . . . ?
C2 Mo1 Se1 Mo2 -90.2(2) . . . . ?
C1 Mo1 Se1 Mo2 -26.5(2) . . . . ?
C115 Mo1 Se1 Mo2 176.9(2) . . . . ?
C114 Mo1 Se1 Mo2 177.7(2) . . . . ?
C111 Mo1 Se1 Mo2 121.6(2) . . . . ?
C112 Mo1 Se1 Mo2 118.6(2) . . . . ?
C113 Mo1 Se1 Mo2 146.9(2) . . . . ?
Se2 Mo1 Se1 Mo2 35.26(2) . . . . ?
Mo2 Se1 C5 C6 -176.2(4) . . . . ?
Mo1 Se1 C5 C6 74.4(4) . . . . ?
Se1 C5 C6 C8 -117.0(6) . . . . ?
Se1 C5 C6 C7 66.2(7) . . . . ?
C2 Mo1 Se2 C9 -85.1(2) . . . . ?
C1 Mo1 Se2 C9 -18.4(2) . . . . ?
C115 Mo1 Se2 C9 67.3(3) . . . . ?
C114 Mo1 Se2 C9 124.8(3) . . . . ?
C111 Mo1 Se2 C9 70.4(2) . . . . ?
C112 Mo1 Se2 C9 101.9(2) . . . . ?
C113 Mo1 Se2 C9 129.4(3) . . . . ?
Se1 Mo1 Se2 C9 -152.2(2) . . . . ?
C2 Mo1 Se2 Mo2 32.0(2) . . . . ?
C1 Mo1 Se2 Mo2 98.6(2) . . . . ?
C115 Mo1 Se2 Mo2 -175.7(3) . . . . ?
C114 Mo1 Se2 Mo2 -118.2(3) . . . . ?
C111 Mo1 Se2 Mo2 -172.6(2) . . . . ?
C112 Mo1 Se2 Mo2 -141.0(2) . . . . ?
C113 Mo1 Se2 Mo2 -113.6(2) . . . . ?
Se1 Mo1 Se2 Mo2 -35.23(2) . . . . ?
Mo1 Se2 C9 C10 178.9(3) . . . . ?
Mo2 Se2 C9 C10 69.0(4) . . . . ?
Se2 C9 C10 C12 -116.8(6) . . . . ?
Se2 C9 C10 C11 63.9(6) . . . . ?
C5 Se1 Mo2 C3 -83.1(3) . . . . ?
Mo1 Se1 Mo2 C3 33.8(2) . . . . ?
C5 Se1 Mo2 C4 -17.6(3) . . . . ?
Mo1 Se1 Mo2 C4 99.3(2) . . . . ?
C5 Se1 Mo2 C124 69.3(3) . . . . ?
Mo1 Se1 Mo2 C124 -173.8(2) . . . . ?
C5 Se1 Mo2 C125 71.9(2) . . . . ?
Mo1 Se1 Mo2 C125 -171.2(2) . . . . ?
C5 Se1 Mo2 C123 126.3(3) . . . . ?
Mo1 Se1 Mo2 C123 -116.8(3) . . . . ?
C5 Se1 Mo2 C121 104.3(2) . . . . ?
Mo1 Se1 Mo2 C121 -138.8(2) . . . . ?
C5 Se1 Mo2 C122 132.0(2) . . . . ?
Mo1 Se1 Mo2 C122 -111.1(2) . . . . ?
C5 Se1 Mo2 Se2 -152.1(2) . . . . ?
Mo1 Se1 Mo2 Se2 -35.21(2) . . . . ?
C9 Se2 Mo2 C3 28.3(2) . . . . ?
Mo1 Se2 Mo2 C3 -89.7(2) . . . . ?
C9 Se2 Mo2 C4 92.3(3) . . . . ?
Mo1 Se2 Mo2 C4 -25.7(2) . . . . ?
C9 Se2 Mo2 C124 -66.6(3) . . . . ?
Mo1 Se2 Mo2 C124 175.4(2) . . . . ?
C9 Se2 Mo2 C125 -120.4(3) . . . . ?
Mo1 Se2 Mo2 C125 121.6(2) . . . . ?
C9 Se2 Mo2 C123 -64.1(2) . . . . ?
Mo1 Se2 Mo2 C123 177.9(2) . . . . ?
C9 Se2 Mo2 C121 -122.8(2) . . . . ?
Mo1 Se2 Mo2 C121 119.22(15) . . . . ?
C9 Se2 Mo2 C122 -94.2(2) . . . . ?
Mo1 Se2 Mo2 C122 147.8(2) . . . . ?
C9 Se2 Mo2 Se1 153.3(2) . . . . ?
Mo1 Se2 Mo2 Se1 35.33(2) . . . . ?
C4 Mo2 C3 O3 25.9(142) . . . . ?
C124 Mo2 C3 O3 -66.6(143) . . . . ?
C125 Mo2 C3 O3 -51.2(144) . . . . ?
C123 Mo2 C3 O3 -102.0(143) . . . . ?
C121 Mo2 C3 O3 -100.2(142) . . . . ?
C122 Mo2 C3 O3 -124.4(142) . . . . ?
Se1 Mo2 C3 O3 95.3(143) . . . . ?
Se2 Mo2 C3 O3 157.1(143) . . . . ?
C3 Mo2 C4 O4 -31.5(103) . . . . ?
C124 Mo2 C4 O4 65.8(103) . . . . ?
C125 Mo2 C4 O4 101.7(103) . . . . ?
C123 Mo2 C4 O4 50.5(104) . . . . ?
C121 Mo2 C4 O4 121.2(103) . . . . ?
C122 Mo2 C4 O4 92.9(104) . . . . ?
Se1 Mo2 C4 O4 -155.9(103) . . . . ?
Se2 Mo2 C4 O4 -99.8(103) . . . . ?
C3 Mo2 C121 C122 -39.1(6) . . . . ?
C4 Mo2 C121 C122 -153.9(3) . . . . ?
C124 Mo2 C121 C122 -79.2(4) . . . . ?
C125 Mo2 C121 C122 -118.4(5) . . . . ?
C123 Mo2 C121 C122 -37.0(3) . . . . ?
C122 Mo2 C121 C122 0.000(1) . . . . ?
Se1 Mo2 C121 C122 127.5(3) . . . . ?
Se2 Mo2 C121 C122 58.8(3) . . . . ?
C3 Mo2 C121 C125 79.3(6) . . . . ?
C4 Mo2 C121 C125 -35.6(4) . . . . ?
C124 Mo2 C121 C125 39.2(3) . . . . ?
C125 Mo2 C121 C125 0.000(2) . . . . ?
C123 Mo2 C121 C125 81.4(4) . . . . ?
C122 Mo2 C121 C125 118.4(5) . . . . ?
Se1 Mo2 C121 C125 -114.1(3) . . . . ?
Se2 Mo2 C121 C125 177.2(3) . . . . ?
C125 C121 C122 C123 0.0(6) . . . . ?
Mo2 C121 C122 C123 60.9(4) . . . . ?
C125 C121 C122 Mo2 -60.9(4) . . . . ?
Mo2 C121 C122 Mo2 0.0 . . . . ?
C3 Mo2 C122 C121 159.1(3) . . . . ?
C4 Mo2 C122 C121 47.0(6) . . . . ?
C124 Mo2 C122 C121 79.1(4) . . . . ?
C125 Mo2 C122 C121 36.5(3) . . . . ?
C123 Mo2 C122 C121 117.2(5) . . . . ?
C121 Mo2 C122 C121 0.000(2) . . . . ?
Se1 Mo2 C122 C121 -56.8(3) . . . . ?
Se2 Mo2 C122 C121 -122.8(3) . . . . ?
C3 Mo2 C122 C123 41.9(4) . . . . ?
C4 Mo2 C122 C123 -70.2(6) . . . . ?
C124 Mo2 C122 C123 -38.0(4) . . . . ?
C125 Mo2 C122 C123 -80.7(4) . . . . ?
C123 Mo2 C122 C123 0.0 . . . . ?
C121 Mo2 C122 C123 -117.2(5) . . . . ?
Se1 Mo2 C122 C123 -174.0(3) . . . . ?
Se2 Mo2 C122 C123 120.0(4) . . . . ?
C121 C122 C123 C124 0.7(6) . . . . ?
Mo2 C122 C123 C124 63.7(4) . . . . ?
C121 C122 C123 Mo2 -63.0(4) . . . . ?
Mo2 C122 C123 Mo2 0.0 . . . . ?
C3 Mo2 C123 C124 99.4(4) . . . . ?
C4 Mo2 C123 C124 27.0(5) . . . . ?
C124 Mo2 C123 C124 0.000(1) . . . . ?
C125 Mo2 C123 C124 -38.2(4) . . . . ?
C121 Mo2 C123 C124 -79.6(4) . . . . ?
C122 Mo2 C123 C124 -115.6(5) . . . . ?
Se1 Mo2 C123 C124 -106.0(4) . . . . ?
Se2 Mo2 C123 C124 -177.0(3) . . . . ?
C3 Mo2 C123 C122 -145.1(4) . . . . ?
C4 Mo2 C123 C122 142.5(4) . . . . ?
C124 Mo2 C123 C122 115.6(5) . . . . ?
C125 Mo2 C123 C122 77.3(4) . . . . ?
C121 Mo2 C123 C122 36.0(3) . . . . ?
C122 Mo2 C123 C122 0.0 . . . . ?
Se1 Mo2 C123 C122 9.5(5) . . . . ?
Se2 Mo2 C123 C122 -61.4(4) . . . . ?
C122 C123 C124 C125 -1.2(6) . . . . ?
Mo2 C123 C124 C125 66.0(4) . . . . ?
C122 C123 C124 Mo2 -67.2(4) . . . . ?
Mo2 C123 C124 Mo2 0.0 . . . . ?
C3 Mo2 C124 C123 -84.5(4) . . . . ?
C4 Mo2 C124 C123 -158.8(4) . . . . ?
C125 Mo2 C124 C123 115.3(5) . . . . ?
C123 Mo2 C124 C123 0.0 . . . . ?
C121 Mo2 C124 C123 77.1(4) . . . . ?
C122 Mo2 C124 C123 37.2(4) . . . . ?
Se1 Mo2 C124 C123 119.6(3) . . . . ?
Se2 Mo2 C124 C123 4.4(5) . . . . ?
C3 Mo2 C124 C125 160.3(4) . . . . ?
C4 Mo2 C124 C125 86.0(4) . . . . ?
C125 Mo2 C124 C125 0.0 . . . . ?
C123 Mo2 C124 C125 -115.3(5) . . . . ?
C121 Mo2 C124 C125 -38.1(3) . . . . ?
C122 Mo2 C124 C125 -78.1(4) . . . . ?
Se1 Mo2 C124 C125 4.3(4) . . . . ?
Se2 Mo2 C124 C125 -110.9(3) . . . . ?
C122 C121 C125 C124 -0.8(6) . . . . ?
Mo2 C121 C125 C124 -64.2(4) . . . . ?
C122 C121 C125 Mo2 63.4(4) . . . . ?
Mo2 C121 C125 Mo2 0.0 . . . . ?
C123 C124 C125 C121 1.2(6) . . . . ?
Mo2 C124 C125 C121 67.5(4) . . . . ?
C123 C124 C125 Mo2 -66.3(4) . . . . ?
Mo2 C124 C125 Mo2 0.0 . . . . ?
C3 Mo2 C125 C121 -140.4(4) . . . . ?
C4 Mo2 C125 C121 150.2(4) . . . . ?
C124 Mo2 C125 C121 -113.8(5) . . . . ?
C123 Mo2 C125 C121 -76.1(4) . . . . ?
C121 Mo2 C125 C121 0.000(2) . . . . ?
C122 Mo2 C125 C121 -35.2(3) . . . . ?
Se1 Mo2 C125 C121 69.1(3) . . . . ?
Se2 Mo2 C125 C121 -4.1(5) . . . . ?
C3 Mo2 C125 C124 -26.6(5) . . . . ?
C4 Mo2 C125 C124 -96.0(4) . . . . ?
C124 Mo2 C125 C124 0.0 . . . . ?
C123 Mo2 C125 C124 37.7(3) . . . . ?
C121 Mo2 C125 C124 113.8(5) . . . . ?
C122 Mo2 C125 C124 78.6(4) . . . . ?
Se1 Mo2 C125 C124 -177.1(3) . . . . ?
Se2 Mo2 C125 C124 109.7(3) . . . . ?
