#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/25/4312562.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_4312562
loop_
_publ_author_name
'David V. Partyka'
'Richard J. Staples'
'R. H. Holm'
_publ_section_title
;
 Nucleophilic Reactivity and Oxo/Sulfido Substitution Reactions of MVIO3
 Groups (M = Mo, W)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7877
_journal_page_last               7886
_journal_paper_doi               10.1021/ic030185l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C16 H34.5 Mo N3.5 S3'
_chemical_formula_weight         468.09
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.549(2)
_cell_length_b                   13.549(2)
_cell_length_c                   7.2270(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1149.0(4)
_computing_cell_refinement       'SMART (BRUKER, V5.054, 1998)'
_computing_data_collection       'ASTRO (BRUKER, V5.007, 1997)'
_computing_data_reduction        'SAINT (BRUKER, V6.01, 1999)'
_computing_molecular_graphics    'SHELXTL (BRUKER, 1998, V5.1)'
_computing_publication_material  'XCIF (Sheldrick and BRUKER, 1997, V5.1)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'ω, 0.3 deg'
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8011
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             490
_refine_diff_density_max         0.883
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.28(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1062
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.594
_refine_ls_shift/su_mean         0.090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0762P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                987
_reflns_number_total             1062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030185l_07.cif
_cod_data_source_block           Compound9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1148.9(4)
_cod_original_formula_sum        'C16 H34.50 Mo N3.50 S3'
_cod_database_code               4312562
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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 0.6667 0.3333 1.0567(3) 0.0203(2) Uani 0.2750(19) 6 d SP . 1
S1 S 0.8375(5) 0.4187(3) 1.1731(7) 0.0314(14) Uani 0.2750(19) 2 d SP . 1
N1 N 0.726(2) 0.452(5) 0.760(5) 0.0150(19) Uani 0.2750(19) 2 d SP . 1
C1 C 0.7920(16) 0.584(3) 0.757(4) 0.038(3) Uani 0.2750(19) 2 d SPU . 1
C2 C 0.902(2) 0.628(2) 0.832(3) 0.048(4) Uani 0.2750(19) 1 d PU . 1
H2A H 0.9465 0.7079 0.8043 0.072 Uiso 0.2750(19) 1 d PR . 1
H2B H 0.9092 0.6161 0.9611 0.072 Uiso 0.2750(19) 1 d PR . 1
H2C H 0.9304 0.5874 0.7600 0.072 Uiso 0.2750(19) 1 d PR . 1
C3 C 0.8031(11) 0.606(2) 0.544(4) 0.055(5) Uani 0.2750(19) 2 d SPU . 1
H3A H 0.7294 0.5814 0.4921 0.083 Uiso 0.1375(10) 1 d PR . 1
H3B H 0.8524 0.6850 0.5231 0.083 Uiso 0.1375(10) 1 d PR . 1
H3C H 0.8350 0.5633 0.4867 0.083 Uiso 0.1375(10) 1 d PR . 1
C4 C 0.6087(10) 0.3913(10) 0.694(3) 0.021(3) Uani 0.2750(19) 2 d SPU . 1
H4A H 0.6164 0.3834 0.5638 0.026 Uiso 0.2750(19) 2 d SPR . 1
H4B H 0.5683 0.4316 0.7133 0.026 Uiso 0.2750(19) 2 d SPR . 1
Mo2 Mo 0.6667 0.3333 0.51396(15) 0.0203(2) Uani 0.7250(19) 6 d SP . 2
S2 S 0.8361(2) 0.41806(10) 0.3985(3) 0.0332(5) Uani 0.7250(19) 2 d SP . 2
N1A N 0.7238(8) 0.4477(15) 0.8009(12) 0.0150(19) Uani 0.7250(19) 2 d SP . 2
C1A C 0.7880(5) 0.5761(11) 0.8290(12) 0.0315(17) Uani 0.7250(19) 2 d SPU . 2
C2A C 0.8025(4) 0.6051(7) 1.0335(15) 0.053(2) Uani 0.7250(19) 2 d SPU . 2
H2AA H 0.8431 0.6874 1.0500 0.080 Uiso 0.7250(19) 2 d SPR . 2
H2AB H 0.7287 0.5732 1.0902 0.080 Uiso 0.3625(10) 1 d PR . 2
H2AC H 0.8443 0.5731 1.0905 0.080 Uiso 0.3625(10) 1 d PR . 2
C3A C 0.9079(9) 0.6301(8) 0.7414(12) 0.051(2) Uani 0.7250(19) 1 d PU . 2
H3AA H 0.9495 0.7104 0.7661 0.076 Uiso 0.7250(19) 1 d PR . 2
H3AB H 0.9498 0.5955 0.7879 0.076 Uiso 0.7250(19) 1 d PR . 2
H3AC H 0.8974 0.6177 0.6103 0.076 Uiso 0.7250(19) 1 d PR . 2
C4A C 0.6074(4) 0.3926(4) 0.8725(10) 0.0184(13) Uani 0.7250(19) 2 d SPU . 2
H4AA H 0.5678 0.4325 0.8395 0.022 Uiso 0.7250(19) 2 d SPR . 2
H4AB H 0.6109 0.3893 1.0049 0.022 Uiso 0.7250(19) 2 d SPR . 2
C1S C 1.0000 1.0000 0.760(12) 0.187(11) Uani 0.50 6 d SPDU . 3
H1SA H 0.9308 0.9818 0.6971 0.225 Uiso 0.25 1 d PR . 3
C2S C 1.0000 1.0000 0.965(11) 0.187(11) Uani 0.50 6 d SPDU A 3
N1S N 1.0000 1.0000 1.130(11) 0.187(11) Uani 0.50 6 d SPDU . 3
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'
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
S1 Mo1 S1 105.98(17) . 3_665 ?
S1 Mo1 S1 105.98(17) . 2_655 ?
S1 Mo1 S1 105.98(18) 3_665 2_655 ?
S1 Mo1 N1 94.2(8) . 3_665 ?
S1 Mo1 N1 94.3(8) 3_665 3_665 ?
S1 Mo1 N1 145.7(13) 2_655 3_665 ?
S1 Mo1 N1 145.7(13) . 2_655 ?
S1 Mo1 N1 94.2(8) 3_665 2_655 ?
S1 Mo1 N1 94.3(8) 2_655 2_655 ?
N1 Mo1 N1 56(2) 3_665 2_655 ?
S1 Mo1 N1 94.3(8) . . ?
S1 Mo1 N1 145.7(13) 3_665 . ?
S1 Mo1 N1 94.2(8) 2_655 . ?
N1 Mo1 N1 56(2) 3_665 . ?
N1 Mo1 N1 56(2) 2_655 . ?
S1 Mo1 H4AB 123.3 . . ?
S1 Mo1 H4AB 123.4 3_665 . ?
S1 Mo1 H4AB 38.7 2_655 . ?
N1 Mo1 H4AB 107.0 3_665 . ?
N1 Mo1 H4AB 60.6 2_655 . ?
N1 Mo1 H4AB 60.5 . . ?
C4 N1 C4 108(4) 3_665 . ?
C4 N1 C1 119(2) 3_665 . ?
C4 N1 C1 119(2) . . ?
C4 N1 Mo1 90.3(19) 3_665 . ?
C4 N1 Mo1 90.4(19) . . ?
C1 N1 Mo1 124(3) . . ?
N1 C1 C2 111(2) . . ?
N1 C1 C2 111(2) . 8_655 ?
C2 C1 C2 116(4) . 8_655 ?
N1 C1 C3 100(3) . . ?
C2 C1 C3 108.3(19) . . ?
C2 C1 C3 108.2(19) 8_655 . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 117.9 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 100.9 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H3AA 102.9 . . ?
H2A C2 H3AA 14.2 . . ?
H2B C2 H3AA 123.0 . . ?
H2C C2 H3AA 99.0 . . ?
C1 C2 H3AB 118.2 . . ?
H2A C2 H3AB 105.0 . . ?
H2B C2 H3AB 95.8 . . ?
H2C C2 H3AB 17.9 . . ?
H3AA C2 H3AB 98.1 . . ?
C1 C2 H3AC 66.0 . . ?
H2A C2 H3AC 82.3 . . ?
H2B C2 H3AC 163.7 . . ?
H2C C2 H3AC 54.8 . . ?
H3AA C2 H3AC 68.2 . . ?
H3AB C2 H3AC 69.7 . . ?
C1 C3 H3A 109.7 . . ?
C1 C3 H3B 108.8 . . ?
H3A C3 H3B 110.9 . . ?
C1 C3 H3C 109.4 . . ?
H3A C3 H3C 108.6 . . ?
H3B C3 H3C 109.4 . . ?
C1 C3 H3AC 69.8 . . ?
H3A C3 H3AC 168.0 . . ?
H3B C3 H3AC 80.1 . . ?
H3C C3 H3AC 61.7 . . ?
N1 C4 N1 112(4) 2_655 . ?
N1 C4 H4A 103.3 2_655 . ?
N1 C4 H4A 103.5 . . ?
N1 C4 H4B 113.8 2_655 . ?
N1 C4 H4B 113.9 . . ?
H4A C4 H4B 109.3 . . ?
N1 C4 H4AA 94.1 2_655 . ?
N1 C4 H4AA 93.9 . . ?
H4A C4 H4AA 148.4 . . ?
H4B C4 H4AA 39.2 . . ?
S2 Mo2 S2 105.98(7) 3_665 . ?
S2 Mo2 S2 105.98(7) 3_665 2_655 ?
S2 Mo2 S2 105.98(7) . 2_655 ?
S2 Mo2 N1A 94.3(2) 3_665 3_665 ?
S2 Mo2 N1A 94.3(2) . 3_665 ?
S2 Mo2 N1A 145.7(3) 2_655 3_665 ?
S2 Mo2 N1A 145.7(3) 3_665 . ?
S2 Mo2 N1A 94.3(2) . . ?
S2 Mo2 N1A 94.3(2) 2_655 . ?
N1A Mo2 N1A 56.1(5) 3_665 . ?
S2 Mo2 N1A 94.3(2) 3_665 2_655 ?
S2 Mo2 N1A 145.7(3) . 2_655 ?
S2 Mo2 N1A 94.3(2) 2_655 2_655 ?
N1A Mo2 N1A 56.1(5) 3_665 2_655 ?
N1A Mo2 N1A 56.1(5) . 2_655 ?
S2 Mo2 H4A 123.6 3_665 . ?
S2 Mo2 H4A 123.7 . . ?
S2 Mo2 H4A 39.8 2_655 . ?
N1A Mo2 H4A 105.9 3_665 . ?
N1A Mo2 H4A 59.7 . . ?
N1A Mo2 H4A 59.6 2_655 . ?
C4A N1A C4A 111.1(11) 3_665 . ?
C4A N1A C1A 113.0(8) 3_665 . ?
C4A N1A C1A 112.9(8) . . ?
C4A N1A Mo2 93.3(8) 3_665 . ?
C4A N1A Mo2 93.3(8) . . ?
C1A N1A Mo2 130.6(6) . . ?
C2A C1A C3A 107.9(7) . . ?
C2A C1A C3A 107.9(7) . 8_655 ?
C3A C1A C3A 109.1(11) . 8_655 ?
C2A C1A N1A 110.6(8) . . ?
C3A C1A N1A 110.5(7) . . ?
C3A C1A N1A 110.6(7) 8_655 . ?
C1A C2A H2AA 110.0 . . ?
C1A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 109.1 . . ?
C1A C2A H2AC 109.3 . . ?
H2AA C2A H2AC 110.0 . . ?
H2AB C2A H2AC 109.3 . . ?
C1A C3A H2A 100.4 . . ?
C1A C3A H2B 66.9 . . ?
H2A C3A H2B 69.5 . . ?
C1A C3A H2C 106.5 . . ?
H2A C3A H2C 119.7 . . ?
H2B C3A H2C 73.3 . . ?
C1A C3A H3AA 110.0 . . ?
H2A C3A H3AA 15.8 . . ?
H2B C3A H3AA 85.1 . . ?
H2C C3A H3AA 125.3 . . ?
C1A C3A H3AB 111.4 . . ?
H2A C3A H3AB 103.1 . . ?
H2B C3A H3AB 63.3 . . ?
H2C C3A H3AB 16.7 . . ?
H3AA C3A H3AB 109.5 . . ?
C1A C3A H3AC 107.0 . . ?
H2A C3A H3AC 125.1 . . ?
H2B C3A H3AC 165.4 . . ?
H2C C3A H3AC 96.8 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N1A C4A N1A 105.2(15) 2_655 . ?
N1A C4A H4B 91.7 2_655 . ?
N1A C4A H4B 91.8 . . ?
N1A C4A H4AA 113.0 2_655 . ?
N1A C4A H4AA 112.9 . . ?
H4B C4A H4AA 37.1 . . ?
N1A C4A H4AB 108.3 2_655 . ?
N1A C4A H4AB 108.1 . . ?
H4B C4A H4AB 146.2 . . ?
H4AA C4A H4AB 109.1 . . ?
N1S C1S C2S 180.00(15) 4_774 . ?
N1S C1S H1SA 61.5 4_774 . ?
C2S C1S H1SA 118.5 . . ?
N1S C2S C1S 180.00(15) . . ?
C1S N1S C2S 180.00(6) 4_775 . ?
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 S1 2.173(6) . ?
Mo1 S1 2.173(6) 3_665 ?
Mo1 S1 2.173(6) 2_655 ?
Mo1 N1 2.56(4) 3_665 ?
Mo1 N1 2.56(4) 2_655 ?
Mo1 N1 2.56(4) . ?
Mo1 H4AB 1.3643 . ?
N1 C4 1.46(4) 3_665 ?
N1 C4 1.45(4) . ?
N1 C1 1.55(7) . ?
C1 C2 1.41(3) . ?
C1 C2 1.41(3) 8_655 ?
C1 C3 1.56(4) . ?
C2 H2A 0.9599 . ?
C2 H2B 0.9599 . ?
C2 H2C 0.9599 . ?
C2 H3AA 1.0810 . ?
C2 H3AB 0.9940 . ?
C2 H3AC 1.6055 . ?
C3 H3A 0.9570 . ?
C3 H3B 0.9469 . ?
C3 H3C 0.9738 . ?
C3 H3AC 1.2975 . ?
C4 N1 1.46(4) 2_655 ?
C4 H4A 0.9605 . ?
C4 H4B 0.9576 . ?
C4 H4AA 1.4252 . ?
Mo2 S2 2.156(2) 3_665 ?
Mo2 S2 2.156(2) . ?
Mo2 S2 2.156(2) 2_655 ?
Mo2 N1A 2.469(15) 3_665 ?
Mo2 N1A 2.469(15) . ?
Mo2 N1A 2.469(15) 2_655 ?
Mo2 H4A 1.2303 . ?
N1A C4A 1.461(8) 3_665 ?
N1A C4A 1.462(8) . ?
N1A C1A 1.52(2) . ?
C1A C2A 1.517(14) . ?
C1A C3A 1.545(10) . ?
C1A C3A 1.544(10) 8_655 ?
C2A H2AA 0.9739 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9607 . ?
C3A H2A 1.0198 . ?
C3A H2B 1.6004 . ?
C3A H2C 0.7878 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9601 . ?
C3A H3AC 0.9601 . ?
C4A N1A 1.461(8) 2_655 ?
C4A H4B 1.4711 . ?
C4A H4AA 0.9626 . ?
C4A H4AB 0.9598 . ?
C1S N1S 0.94(3) 4_774 ?
C1S C2S 1.48(2) . ?
C1S H1SA 0.9579 . ?
C2S N1S 1.19(2) . ?
N1S C1S 0.94(3) 4_775 ?
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
S1 Mo1 N1 C4 73(2) . . . 3_665 ?
S1 Mo1 N1 C4 -54(2) 3_665 . . 3_665 ?
S1 Mo1 N1 C4 179(2) 2_655 . . 3_665 ?
N1 Mo1 N1 C4 -19(2) 3_665 . . 3_665 ?
N1 Mo1 N1 C4 -88.5(17) 2_655 . . 3_665 ?
S1 Mo1 N1 C4 -179(2) . . . . ?
S1 Mo1 N1 C4 54(2) 3_665 . . . ?
S1 Mo1 N1 C4 -73(2) 2_655 . . . ?
N1 Mo1 N1 C4 88.6(17) 3_665 . . . ?
N1 Mo1 N1 C4 20(2) 2_655 . . . ?
S1 Mo1 N1 C1 -53.00(12) . . . . ?
S1 Mo1 N1 C1 -179.87(2) 3_665 . . . ?
S1 Mo1 N1 C1 53.40(10) 2_655 . . . ?
N1 Mo1 N1 C1 -145.2(4) 3_665 . . . ?
N1 Mo1 N1 C1 145.7(4) 2_655 . . . ?
C4 N1 C1 C2 -46(4) 3_665 . . . ?
C4 N1 C1 C2 178(3) . . . . ?
Mo1 N1 C1 C2 65(2) . . . . ?
C4 N1 C1 C2 -178(3) 3_665 . . 8_655 ?
C4 N1 C1 C2 47(4) . . . 8_655 ?
Mo1 N1 C1 C2 -66(2) . . . 8_655 ?
C4 N1 C1 C3 68(3) 3_665 . . . ?
C4 N1 C1 C3 -68(3) . . . . ?
Mo1 N1 C1 C3 179.919(17) . . . . ?
C4 N1 C4 N1 59(4) 3_665 . . 2_655 ?
C1 N1 C4 N1 -161.3(16) . . . 2_655 ?
Mo1 N1 C4 N1 -32(4) . . . 2_655 ?
S2 Mo2 N1A C4A 55.6(6) 3_665 . . 3_665 ?
S2 Mo2 N1A C4A -71.1(6) . . . 3_665 ?
S2 Mo2 N1A C4A -177.5(6) 2_655 . . 3_665 ?
N1A Mo2 N1A C4A 21.2(7) 3_665 . . 3_665 ?
N1A Mo2 N1A C4A 90.2(5) 2_655 . . 3_665 ?
S2 Mo2 N1A C4A -55.7(6) 3_665 . . . ?
S2 Mo2 N1A C4A 177.5(6) . . . . ?
S2 Mo2 N1A C4A 71.1(6) 2_655 . . . ?
N1A Mo2 N1A C4A -90.2(5) 3_665 . . . ?
N1A Mo2 N1A C4A -21.1(7) 2_655 . . . ?
S2 Mo2 N1A C1A -179.958(4) 3_665 . . . ?
S2 Mo2 N1A C1A 53.27(4) . . . . ?
S2 Mo2 N1A C1A -53.14(4) 2_655 . . . ?
N1A Mo2 N1A C1A 145.57(10) 3_665 . . . ?
N1A Mo2 N1A C1A -145.41(10) 2_655 . . . ?
C4A N1A C1A C2A -63.5(6) 3_665 . . . ?
C4A N1A C1A C2A 63.6(5) . . . . ?
Mo2 N1A C1A C2A 179.976(4) . . . . ?
C4A N1A C1A C3A 56.0(10) 3_665 . . . ?
C4A N1A C1A C3A -176.9(7) . . . . ?
Mo2 N1A C1A C3A -60.6(6) . . . . ?
C4A N1A C1A C3A 177.0(7) 3_665 . . 8_655 ?
C4A N1A C1A C3A -55.9(10) . . . 8_655 ?
Mo2 N1A C1A C3A 60.4(6) . . . 8_655 ?
C4A N1A C4A N1A -63.2(12) 3_665 . . 2_655 ?
C1A N1A C4A N1A 168.7(5) . . . 2_655 ?
Mo2 N1A C4A N1A 31.6(7) . . . 2_655 ?
N1S C1S C2S N1S 0(100) 4_774 . . . ?
C1S C2S N1S C1S 0(100) . . . 4_775 ?
