#------------------------------------------------------------------------------
#$Date: 2017-03-02 17:12:34 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/13/4311346.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_4311346
loop_
_publ_author_name
'Kowliki Nagarajan'
'Hemant K. Joshi'
'Pradeep K. Chaudhury'
'Kuntal Pal'
'J. Jon A. Cooney'
'John H. Enemark'
'Sabyasachi Sarkar'
_publ_contact_author_address
; 
     University of Arizona 
     Department of Chemistry 
     1306 E. University 
     Tucson, AZ 85721-0041 
     USA 
;
_publ_contact_author_email       jenemark@u.arizona.edu
_publ_contact_author_fax         520-621-8407
_publ_contact_author_name        'John H. Enemark'
_publ_contact_author_phone       520-621-6335
_publ_section_title
;
 Structural and Functional Analogue of the Active Site of Polysulfide
 Reductase from Wolinella Succinogenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4532
_journal_page_last               4533
_journal_paper_doi               10.1021/ic049665i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_analytical     C68H50Mo1N4P2S6.CH3CN
_chemical_formula_iupac          C68H50Mo1N4P2S6.CH3CN
_chemical_formula_structural     C68H50Mo1N4P2S6.CH3CN
_chemical_formula_sum            'C70 H51 Mo N5 P2 S6'
_chemical_formula_weight         1312.40
_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                 111.072(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3808(11)
_cell_length_b                   32.182(3)
_cell_length_c                   15.9971(13)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      1.27
_cell_volume                     6428.0(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      170(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_measurement_specimen_support 'Glass Fiber'
_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  0.1961
_diffrn_reflns_av_sigmaI/netI    0.2200
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63421
_diffrn_reflns_theta_full        25.58
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0.04
_diffrn_standards_interval_count 1818
_diffrn_standards_number         159
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Dark
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.685
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         12026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.685
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                5410
_reflns_number_total             12026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049665isi20040315_054036.cif
_cod_data_source_block           hkj13m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:
'_symmetry_space_group_number' data item was removed -- it should
have been renamed to '_space_group_IT_number' as specified in the
replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst',
but the replacement data item was already present in the data block
and had the same value as the '_symmetry_space_group_number' data
item.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        6428.1(9)
_cod_database_code               4311346
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 0.34186(3) 0.121982(11) 0.33678(2) 0.02163(11) Uani 1 1 d . . .
S6 S 0.52247(9) 0.12551(4) 0.44665(7) 0.0286(3) Uani 1 1 d . . .
S4 S 0.41837(9) 0.08961(3) 0.24034(7) 0.0263(3) Uani 1 1 d . . .
S3 S 0.21903(9) 0.06632(3) 0.28575(7) 0.0286(3) Uani 1 1 d . . .
S5 S 0.33142(9) 0.10690(3) 0.48357(7) 0.0296(3) Uani 1 1 d . . .
P1 P 0.13771(10) 0.10436(4) -0.21991(8) 0.0250(3) Uani 1 1 d . . .
S2 S 0.18447(9) 0.16095(3) 0.31361(8) 0.0298(3) Uani 1 1 d . . .
P2 P -0.27395(10) 0.15467(4) -0.02122(8) 0.0296(3) Uani 1 1 d . . .
S1 S 0.38960(9) 0.18299(3) 0.27739(7) 0.0289(3) Uani 1 1 d . . .
C222 C -0.2026(4) 0.07461(14) 0.0349(3) 0.0342(13) Uani 1 1 d . . .
H22A H -0.2498 0.0654 -0.0221 0.041 Uiso 1 1 calc R . .
C141 C 0.1399(3) 0.11107(12) -0.1085(3) 0.0232(11) Uani 1 1 d . . .
C146 C 0.2190(4) 0.13489(13) -0.0470(3) 0.0323(13) Uani 1 1 d . . .
H14A H 0.2707 0.1487 -0.0650 0.039 Uiso 1 1 calc R . .
C31 C 0.2506(4) 0.03855(13) 0.2058(3) 0.0304(12) Uani 1 1 d . . .
C136 C -0.0607(4) 0.12587(14) -0.3438(3) 0.0312(12) Uani 1 1 d . . .
H13A H -0.0333 0.1533 -0.3413 0.037 Uiso 1 1 calc R . .
C42 C 0.3640(3) 0.02609(14) 0.1195(3) 0.0260(12) Uani 1 1 d . . .
C131 C 0.0043(3) 0.09469(13) -0.2939(3) 0.0236(11) Uani 1 1 d . . .
C32 C 0.1809(4) 0.00480(15) 0.1603(3) 0.0361(13) Uani 1 1 d . . .
C142 C 0.0656(4) 0.09091(13) -0.0807(3) 0.0308(12) Uani 1 1 d . . .
H14B H 0.0110 0.0745 -0.1221 0.037 Uiso 1 1 calc R . .
C135 C -0.1647(4) 0.11758(15) -0.3972(3) 0.0392(13) Uani 1 1 d . . .
H13B H -0.2082 0.1392 -0.4324 0.047 Uiso 1 1 calc R . .
N31 N 0.1243(4) -0.02092(14) 0.1244(3) 0.0639(15) Uani 1 1 d . . .
N41 N 0.3837(3) 0.00826(12) 0.0656(3) 0.0418(11) Uani 1 1 d . . .
C111 C 0.1901(4) 0.15048(14) -0.2499(3) 0.0284(12) Uani 1 1 d . . .
C61 C 0.6198(3) 0.13926(15) 0.4001(3) 0.0271(12) Uani 1 1 d . . .
C241 C -0.1873(4) 0.19787(14) -0.0176(3) 0.0299(12) Uani 1 1 d . . .
C121 C 0.2186(3) 0.06072(12) -0.2243(3) 0.0246(11) Uani 1 1 d . . .
C211 C -0.3318(4) 0.13473(14) -0.1315(3) 0.0307(12) Uani 1 1 d . . .
C134 C -0.2067(4) 0.07843(17) -0.4001(3) 0.0429(14) Uani 1 1 d . . .
H13C H -0.2791 0.0730 -0.4367 0.051 Uiso 1 1 calc R . .
C226 C -0.1252(3) 0.12921(14) 0.1395(3) 0.0327(12) Uani 1 1 d . . .
H22B H -0.1191 0.1579 0.1544 0.039 Uiso 1 1 calc R . .
C66 C 0.6584(4) 0.17948(15) 0.4066(3) 0.0458(15) Uani 1 1 d . . .
H66A H 0.6280 0.2006 0.4314 0.055 Uiso 1 1 calc R . .
C52 C 0.1314(4) 0.12547(16) 0.4862(3) 0.0373(13) Uani 1 1 d . . .
H52A H 0.1560 0.1533 0.4973 0.045 Uiso 1 1 calc R . .
C41 C 0.3374(3) 0.04830(13) 0.1857(3) 0.0228(11) Uani 1 1 d . . .
C236 C -0.3821(4) 0.16361(14) 0.0962(3) 0.0397(13) Uani 1 1 d . . .
H23A H -0.3271 0.1472 0.1372 0.048 Uiso 1 1 calc R . .
C123 C 0.3533(4) 0.01056(15) -0.1522(3) 0.0436(14) Uani 1 1 d . . .
H12A H 0.4021 -0.0015 -0.0989 0.052 Uiso 1 1 calc R . .
C62 C 0.6654(4) 0.10906(15) 0.3628(3) 0.0385(14) Uani 1 1 d . . .
H62A H 0.6414 0.0811 0.3589 0.046 Uiso 1 1 calc R . .
C231 C -0.3814(4) 0.17160(14) 0.0118(3) 0.0316(12) Uani 1 1 d . . .
C235 C -0.4631(4) 0.17948(16) 0.1207(4) 0.0476(15) Uani 1 1 d . . .
H23B H -0.4649 0.1736 0.1784 0.057 Uiso 1 1 calc R . .
C21 C 0.1947(4) 0.20793(13) 0.2643(3) 0.0290(12) Uani 1 1 d . . .
C116 C 0.2747(4) 0.14910(16) -0.2809(3) 0.0430(14) Uani 1 1 d . . .
H11A H 0.3038 0.1230 -0.2881 0.052 Uiso 1 1 calc R . .
C65 C 0.7416(4) 0.18904(18) 0.3771(4) 0.0584(17) Uani 1 1 d . . .
H65A H 0.7686 0.2166 0.3831 0.070 Uiso 1 1 calc R . .
C122 C 0.2898(4) 0.04364(14) -0.1465(3) 0.0330(12) Uani 1 1 d . . .
H12B H 0.2952 0.0544 -0.0898 0.040 Uiso 1 1 calc R . .
C144 C 0.1470(4) 0.11841(15) 0.0662(3) 0.0385(13) Uani 1 1 d . . .
H14C H 0.1487 0.1214 0.1258 0.046 Uiso 1 1 calc R . .
C55 C 0.0594(5) 0.04432(18) 0.4554(3) 0.0502(16) Uani 1 1 d . . .
H55A H 0.0347 0.0164 0.4445 0.060 Uiso 1 1 calc R . .
C132 C -0.0387(4) 0.05533(13) -0.2969(3) 0.0328(13) Uani 1 1 d . . .
H13D H 0.0047 0.0337 -0.2619 0.039 Uiso 1 1 calc R . .
C212 C -0.3061(4) 0.15043(14) -0.2010(3) 0.0407(14) Uani 1 1 d . . .
H21A H -0.2525 0.1713 -0.1892 0.049 Uiso 1 1 calc R . .
C223 C -0.1419(4) 0.04620(15) 0.0968(3) 0.0464(15) Uani 1 1 d . . .
H22C H -0.1468 0.0175 0.0823 0.056 Uiso 1 1 calc R . .
C63 C 0.7465(4) 0.1199(2) 0.3314(3) 0.0548(16) Uani 1 1 d . . .
H63A H 0.7753 0.0993 0.3039 0.066 Uiso 1 1 calc R . .
C221 C -0.1949(3) 0.11653(13) 0.0558(3) 0.0275(11) Uani 1 1 d . . .
C245 C -0.1487(5) 0.27051(15) -0.0056(3) 0.0447(14) Uani 1 1 d . . .
H24A H -0.1707 0.2983 -0.0017 0.054 Uiso 1 1 calc R . .
C246 C -0.2182(4) 0.23810(15) -0.0103(3) 0.0350(13) Uani 1 1 d . . .
H24B H -0.2872 0.2436 -0.0086 0.042 Uiso 1 1 calc R . .
C22 C 0.1041(4) 0.23592(15) 0.2459(3) 0.0416(14) Uani 1 1 d . . .
C143 C 0.0704(4) 0.09442(14) 0.0065(3) 0.0359(13) Uani 1 1 d . . .
H14D H 0.0200 0.0800 0.0250 0.043 Uiso 1 1 calc R . .
C11 C 0.2827(4) 0.21749(13) 0.2473(3) 0.0314(12) Uani 1 1 d . . .
C112 C 0.1463(4) 0.18875(15) -0.2429(3) 0.0418(14) Uani 1 1 d . . .
H11B H 0.0884 0.1903 -0.2219 0.050 Uiso 1 1 calc R . .
C126 C 0.2119(4) 0.04496(14) -0.3065(3) 0.0373(13) Uani 1 1 d . . .
H12C H 0.1635 0.0569 -0.3601 0.045 Uiso 1 1 calc R . .
C225 C -0.0653(4) 0.10090(15) 0.2007(3) 0.0396(14) Uani 1 1 d . . .
H22D H -0.0177 0.1098 0.2578 0.048 Uiso 1 1 calc R . .
C242 C -0.0874(4) 0.19030(16) -0.0191(4) 0.0557(16) Uani 1 1 d . . .
H24C H -0.0654 0.1626 -0.0234 0.067 Uiso 1 1 calc R . .
C232 C -0.4624(4) 0.19465(15) -0.0482(3) 0.0466(15) Uani 1 1 d . . .
H23C H -0.4627 0.1992 -0.1069 0.056 Uiso 1 1 calc R . .
C51 C 0.1992(4) 0.09422(15) 0.4743(3) 0.0298(12) Uani 1 1 d . . .
C125 C 0.2760(4) 0.01164(15) -0.3108(3) 0.0463(15) Uani 1 1 d . . .
H12D H 0.2710 0.0004 -0.3671 0.056 Uiso 1 1 calc R . .
C12 C 0.2961(4) 0.25482(17) 0.2050(3) 0.0497(16) Uani 1 1 d . . .
C216 C -0.4119(4) 0.10421(15) -0.1499(3) 0.0464(15) Uani 1 1 d . . .
H21B H -0.4320 0.0935 -0.1029 0.056 Uiso 1 1 calc R . .
C243 C -0.0181(5) 0.22302(18) -0.0144(4) 0.0689(19) Uani 1 1 d . . .
H24D H 0.0508 0.2177 -0.0167 0.083 Uiso 1 1 calc R . .
C56 C 0.1622(4) 0.05417(15) 0.4610(3) 0.0391(13) Uani 1 1 d . . .
H56A H 0.2082 0.0327 0.4556 0.047 Uiso 1 1 calc R . .
C244 C -0.0491(5) 0.26308(17) -0.0065(3) 0.0518(16) Uani 1 1 d . . .
H24E H -0.0011 0.2855 -0.0017 0.062 Uiso 1 1 calc R . .
C214 C -0.4339(5) 0.10637(17) -0.3042(4) 0.0574(17) Uani 1 1 d . . .
H21C H -0.4693 0.0968 -0.3637 0.069 Uiso 1 1 calc R . .
C233 C -0.5430(4) 0.21120(16) -0.0239(4) 0.0584(17) Uani 1 1 d . . .
H23D H -0.5985 0.2273 -0.0650 0.070 Uiso 1 1 calc R . .
C215 C -0.4607(4) 0.08986(16) -0.2353(4) 0.0544(16) Uani 1 1 d . . .
H21D H -0.5131 0.0685 -0.2474 0.065 Uiso 1 1 calc R . .
C145 C 0.2228(4) 0.13863(14) 0.0397(3) 0.0425(14) Uani 1 1 d . . .
H14E H 0.2771 0.1550 0.0815 0.051 Uiso 1 1 calc R . .
C234 C -0.5410(4) 0.20365(17) 0.0622(4) 0.0568(17) Uani 1 1 d . . .
H23E H -0.5947 0.2155 0.0807 0.068 Uiso 1 1 calc R . .
N21 N 0.0315(4) 0.25682(14) 0.2337(3) 0.0746(17) Uani 1 1 d . . .
C224 C -0.0745(4) 0.05933(16) 0.1790(3) 0.0463(15) Uani 1 1 d . . .
H22E H -0.0336 0.0395 0.2217 0.056 Uiso 1 1 calc R . .
C115 C 0.3171(5) 0.1851(2) -0.3013(3) 0.0627(18) Uani 1 1 d . . .
H11C H 0.3774 0.1838 -0.3193 0.075 Uiso 1 1 calc R . .
C54 C -0.0069(5) 0.0746(2) 0.4656(3) 0.0602(18) Uani 1 1 d . . .
H54A H -0.0775 0.0678 0.4617 0.072 Uiso 1 1 calc R . .
C113 C 0.1865(5) 0.22477(17) -0.2665(4) 0.0641(19) Uani 1 1 d . . .
H11D H 0.1555 0.2509 -0.2628 0.077 Uiso 1 1 calc R . .
C53 C 0.0287(4) 0.1153(2) 0.4816(3) 0.0574(17) Uani 1 1 d . . .
H53A H -0.0172 0.1362 0.4895 0.069 Uiso 1 1 calc R . .
C133 C -0.1435(4) 0.04717(15) -0.3499(3) 0.0396(14) Uani 1 1 d . . .
H13E H -0.1719 0.0200 -0.3516 0.048 Uiso 1 1 calc R . .
C124 C 0.3464(4) -0.00479(15) -0.2330(3) 0.0445(15) Uani 1 1 d . . .
H12E H 0.3911 -0.0273 -0.2356 0.053 Uiso 1 1 calc R . .
C213 C -0.3562(5) 0.13670(17) -0.2873(3) 0.0544(16) Uani 1 1 d . . .
H21E H -0.3377 0.1479 -0.3347 0.065 Uiso 1 1 calc R . .
C64 C 0.7849(4) 0.1594(2) 0.3395(4) 0.0626(19) Uani 1 1 d . . .
H64A H 0.8414 0.1662 0.3191 0.075 Uiso 1 1 calc R . .
C114 C 0.2722(6) 0.2223(2) -0.2954(4) 0.072(2) Uani 1 1 d . . .
H11E H 0.2999 0.2469 -0.3114 0.087 Uiso 1 1 calc R . .
N11 N 0.3072(4) 0.28385(15) 0.1685(4) 0.0889(19) Uani 1 1 d . . .
N1 N -0.490(5) -0.0008(12) -0.415(2) 0.34(3) Uani 0.50 1 d P . .
C2 C -0.563(5) -0.0023(14) -0.549(8) 0.63(9) Uani 0.50 1 d P . .
C3 C -0.5000 0.0000 -0.5000 0.279(19) Uani 1 2 d S . .
C1 C -0.464(3) 0.0043(5) -0.4156(14) 0.076(8) Uani 0.50 1 d P . .
N2 N -0.6320(7) 0.0030(4) -0.5075(9) 0.087(4) Uani 0.50 1 d P . .
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'
P P 0.1023 0.0942 '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
S2 Mo1 S1 81.42(4) . . ?
S2 Mo1 S3 83.02(4) . . ?
S1 Mo1 S3 137.98(4) . . ?
S2 Mo1 S4 134.29(4) . . ?
S1 Mo1 S4 82.04(4) . . ?
S3 Mo1 S4 81.51(4) . . ?
S2 Mo1 S6 133.48(4) . . ?
S1 Mo1 S6 84.82(4) . . ?
S3 Mo1 S6 132.22(4) . . ?
S4 Mo1 S6 86.64(4) . . ?
S2 Mo1 S5 84.30(4) . . ?
S1 Mo1 S5 131.72(4) . . ?
S3 Mo1 S5 84.78(4) . . ?
S4 Mo1 S5 136.18(4) . . ?
S6 Mo1 S5 72.56(4) . . ?
C61 S6 Mo1 113.45(14) . . ?
C41 S4 Mo1 109.00(16) . . ?
C31 S3 Mo1 108.74(16) . . ?
C51 S5 Mo1 111.43(14) . . ?
C131 P1 C111 111.4(2) . . ?
C131 P1 C141 109.7(2) . . ?
C111 P1 C141 107.6(2) . . ?
C131 P1 C121 108.2(2) . . ?
C111 P1 C121 109.9(2) . . ?
C141 P1 C121 109.98(19) . . ?
C21 S2 Mo1 108.83(17) . . ?
C211 P2 C231 107.2(2) . . ?
C211 P2 C221 112.0(2) . . ?
C231 P2 C221 110.2(2) . . ?
C211 P2 C241 111.0(2) . . ?
C231 P2 C241 109.5(2) . . ?
C221 P2 C241 107.1(2) . . ?
C11 S1 Mo1 109.11(17) . . ?
C223 C222 C221 120.0(4) . . ?
C142 C141 C146 118.9(4) . . ?
C142 C141 P1 120.5(3) . . ?
C146 C141 P1 120.6(4) . . ?
C145 C146 C141 120.4(5) . . ?
C41 C31 C32 120.7(4) . . ?
C41 C31 S3 121.0(3) . . ?
C32 C31 S3 118.3(4) . . ?
C135 C136 C131 120.4(4) . . ?
N41 C42 C41 179.0(5) . . ?
C136 C131 C132 118.5(4) . . ?
C136 C131 P1 122.1(3) . . ?
C132 C131 P1 119.2(3) . . ?
N31 C32 C31 178.3(6) . . ?
C143 C142 C141 120.5(4) . . ?
C136 C135 C134 120.7(4) . . ?
C112 C111 C116 118.7(5) . . ?
C112 C111 P1 120.0(4) . . ?
C116 C111 P1 121.3(4) . . ?
C66 C61 C62 118.5(5) . . ?
C66 C61 S6 120.8(4) . . ?
C62 C61 S6 120.5(4) . . ?
C242 C241 C246 119.6(5) . . ?
C242 C241 P2 119.0(4) . . ?
C246 C241 P2 121.4(4) . . ?
C126 C121 C122 120.0(4) . . ?
C126 C121 P1 119.5(3) . . ?
C122 C121 P1 120.5(3) . . ?
C212 C211 C216 118.8(4) . . ?
C212 C211 P2 121.7(4) . . ?
C216 C211 P2 119.3(4) . . ?
C133 C134 C135 119.6(5) . . ?
C225 C226 C221 120.8(4) . . ?
C61 C66 C65 120.2(5) . . ?
C53 C52 C51 119.8(5) . . ?
C31 C41 C42 121.8(4) . . ?
C31 C41 S4 119.5(4) . . ?
C42 C41 S4 118.7(3) . . ?
C235 C236 C231 119.6(5) . . ?
C124 C123 C122 120.6(5) . . ?
C61 C62 C63 119.9(5) . . ?
C236 C231 C232 120.1(4) . . ?
C236 C231 P2 121.6(4) . . ?
C232 C231 P2 118.2(4) . . ?
C234 C235 C236 120.0(5) . . ?
C11 C21 C22 123.2(4) . . ?
C11 C21 S2 120.9(4) . . ?
C22 C21 S2 115.9(4) . . ?
C115 C116 C111 121.0(5) . . ?
C64 C65 C66 120.9(6) . . ?
C121 C122 C123 119.2(4) . . ?
C143 C144 C145 119.8(4) . . ?
C54 C55 C56 120.1(5) . . ?
C133 C132 C131 120.9(4) . . ?
C211 C212 C213 121.5(5) . . ?
C224 C223 C222 120.1(5) . . ?
C64 C63 C62 121.1(6) . . ?
C222 C221 C226 119.0(4) . . ?
C222 C221 P2 121.8(3) . . ?
C226 C221 P2 119.2(3) . . ?
C244 C245 C246 120.6(5) . . ?
C241 C246 C245 119.9(5) . . ?
N21 C22 C21 177.0(6) . . ?
C144 C143 C142 120.4(5) . . ?
C21 C11 C12 124.2(4) . . ?
C21 C11 S1 119.6(4) . . ?
C12 C11 S1 116.1(4) . . ?
C111 C112 C113 120.3(5) . . ?
C121 C126 C125 120.0(4) . . ?
C226 C225 C224 119.4(4) . . ?
C241 C242 C243 120.2(5) . . ?
C231 C232 C233 120.7(5) . . ?
C56 C51 C52 118.5(5) . . ?
C56 C51 S5 121.7(4) . . ?
C52 C51 S5 119.7(4) . . ?
C124 C125 C126 119.2(5) . . ?
N11 C12 C11 177.3(6) . . ?
C215 C216 C211 120.0(5) . . ?
C244 C243 C242 119.9(6) . . ?
C51 C56 C55 121.4(5) . . ?
C245 C244 C243 119.7(5) . . ?
C213 C214 C215 120.6(5) . . ?
C232 C233 C234 118.3(5) . . ?
C216 C215 C214 120.0(5) . . ?
C146 C145 C144 119.9(4) . . ?
C235 C234 C233 121.2(5) . . ?
C223 C224 C225 120.8(4) . . ?
C114 C115 C116 119.6(6) . . ?
C55 C54 C53 120.2(6) . . ?
C114 C113 C112 119.4(6) . . ?
C54 C53 C52 120.0(6) . . ?
C134 C133 C132 119.8(5) . . ?
C123 C124 C125 121.0(5) . . ?
C212 C213 C214 119.0(5) . . ?
C63 C64 C65 119.3(6) . . ?
C115 C114 C113 121.0(6) . . ?
C2 N1 C3 44(6) 3_454 . ?
C1 C2 C3 96(6) 3_454 . ?
C1 C2 N1 16(4) 3_454 3_454 ?
C3 C2 N1 83(5) . 3_454 ?
C1 C2 N2 165(10) 3_454 . ?
C3 C2 N2 98(10) . . ?
N1 C2 N2 167(5) 3_454 . ?
C1 C2 C2 96(6) 3_454 3_454 ?
C3 C2 C2 0(7) . 3_454 ?
N1 C2 C2 83(5) 3_454 3_454 ?
N2 C2 C2 98(10) . 3_454 ?
C2 C3 C2 180(10) 3_454 . ?
C2 C3 C1 37(7) 3_454 . ?
C2 C3 C1 143(7) . . ?
C2 C3 C1 143(7) 3_454 3_454 ?
C2 C3 C1 37(7) . 3_454 ?
C1 C3 C1 180.000(7) . 3_454 ?
C2 C3 N1 127(6) 3_454 3_454 ?
C2 C3 N1 53(6) . 3_454 ?
C1 C3 N1 163(4) . 3_454 ?
C1 C3 N1 17(4) 3_454 3_454 ?
C2 C3 N1 53(6) 3_454 . ?
C2 C3 N1 127(6) . . ?
C1 C3 N1 17(4) . . ?
C1 C3 N1 163(4) 3_454 . ?
N1 C3 N1 180.000(3) 3_454 . ?
C2 C3 N2 130(7) 3_454 . ?
C2 C3 N2 50(7) . . ?
C1 C3 N2 93.0(18) . . ?
C1 C3 N2 87.0(18) 3_454 . ?
N1 C3 N2 102(2) 3_454 . ?
N1 C3 N2 78(2) . . ?
C2 C3 N2 50(7) 3_454 3_454 ?
C2 C3 N2 130(7) . 3_454 ?
C1 C3 N2 87.0(18) . 3_454 ?
C1 C3 N2 93.0(18) 3_454 3_454 ?
N1 C3 N2 78(2) 3_454 3_454 ?
N1 C3 N2 102(2) . 3_454 ?
N2 C3 N2 180.000(1) . 3_454 ?
C2 C1 C3 47(6) 3_454 . ?
C2 N2 C3 32(4) . . ?
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 S2 2.3630(12) . ?
Mo1 S1 2.3668(12) . ?
Mo1 S3 2.3689(12) . ?
Mo1 S4 2.3769(12) . ?
Mo1 S6 2.4265(11) . ?
Mo1 S5 2.4505(12) . ?
S6 C61 1.774(5) . ?
S4 C41 1.739(4) . ?
S3 C31 1.733(5) . ?
S5 C51 1.769(5) . ?
P1 C131 1.779(4) . ?
P1 C111 1.780(4) . ?
P1 C141 1.786(4) . ?
P1 C121 1.790(4) . ?
S2 C21 1.733(4) . ?
P2 C211 1.773(4) . ?
P2 C231 1.786(5) . ?
P2 C221 1.791(4) . ?
P2 C241 1.797(5) . ?
S1 C11 1.737(5) . ?
C222 C223 1.378(6) . ?
C222 C221 1.385(5) . ?
C141 C142 1.387(6) . ?
C141 C146 1.388(5) . ?
C146 C145 1.374(6) . ?
C31 C41 1.349(6) . ?
C31 C32 1.446(6) . ?
C136 C135 1.372(5) . ?
C136 C131 1.380(5) . ?
C42 N41 1.143(5) . ?
C42 C41 1.425(6) . ?
C131 C132 1.385(5) . ?
C32 N31 1.129(5) . ?
C142 C143 1.377(6) . ?
C135 C134 1.373(6) . ?
C111 C112 1.386(6) . ?
C111 C116 1.390(6) . ?
C61 C66 1.384(6) . ?
C61 C62 1.390(6) . ?
C241 C242 1.368(6) . ?
C241 C246 1.377(5) . ?
C121 C126 1.381(5) . ?
C121 C122 1.381(5) . ?
C211 C212 1.373(6) . ?
C211 C216 1.404(6) . ?
C134 C133 1.373(6) . ?
C226 C225 1.366(5) . ?
C226 C221 1.390(5) . ?
C66 C65 1.391(7) . ?
C52 C53 1.390(6) . ?
C52 C51 1.412(6) . ?
C236 C235 1.377(6) . ?
C236 C231 1.377(6) . ?
C123 C124 1.355(6) . ?
C123 C122 1.385(6) . ?
C62 C63 1.393(6) . ?
C231 C232 1.378(6) . ?
C235 C234 1.365(6) . ?
C21 C11 1.336(6) . ?
C21 C22 1.453(6) . ?
C116 C115 1.379(6) . ?
C65 C64 1.364(7) . ?
C144 C143 1.362(6) . ?
C144 C145 1.394(6) . ?
C55 C54 1.366(7) . ?
C55 C56 1.383(6) . ?
C132 C133 1.378(5) . ?
C212 C213 1.373(6) . ?
C223 C224 1.367(6) . ?
C63 C64 1.360(7) . ?
C245 C244 1.359(7) . ?
C245 C246 1.381(6) . ?
C22 N21 1.139(6) . ?
C11 C12 1.421(6) . ?
C112 C113 1.386(6) . ?
C126 C125 1.390(6) . ?
C225 C224 1.376(6) . ?
C242 C243 1.387(6) . ?
C232 C233 1.378(7) . ?
C51 C56 1.369(6) . ?
C125 C124 1.369(6) . ?
C12 N11 1.139(6) . ?
C216 C215 1.366(6) . ?
C243 C244 1.374(6) . ?
C214 C213 1.380(7) . ?
C214 C215 1.382(7) . ?
C233 C234 1.390(7) . ?
C115 C114 1.358(7) . ?
C54 C53 1.385(7) . ?
C113 C114 1.385(8) . ?
N1 C2 1.06(11) 3_454 ?
N1 C3 1.32(4) . ?
C2 C1 0.77(11) 3_454 ?
C2 C3 0.93(9) . ?
C2 N1 1.06(11) 3_454 ?
C2 N2 1.33(10) . ?
C2 C2 1.85(18) 3_454 ?
C3 C2 0.93(9) 3_454 ?
C3 C1 1.27(2) . ?
C3 C1 1.27(2) 3_454 ?
C3 N1 1.32(4) 3_454 ?
C3 N2 1.730(10) . ?
C3 N2 1.730(10) 3_454 ?
C1 C2 0.77(11) 3_454 ?
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
S2 Mo1 S6 C61 -114.46(18) . . . . ?
S1 Mo1 S6 C61 -41.47(18) . . . . ?
S3 Mo1 S6 C61 116.18(18) . . . . ?
S4 Mo1 S6 C61 40.83(18) . . . . ?
S5 Mo1 S6 C61 -178.27(18) . . . . ?
S2 Mo1 S4 C41 -67.47(16) . . . . ?
S1 Mo1 S4 C41 -137.17(15) . . . . ?
S3 Mo1 S4 C41 4.02(15) . . . . ?
S6 Mo1 S4 C41 137.60(15) . . . . ?
S5 Mo1 S4 C41 77.25(16) . . . . ?
S2 Mo1 S3 C31 132.67(16) . . . . ?
S1 Mo1 S3 C31 63.80(17) . . . . ?
S4 Mo1 S3 C31 -4.19(16) . . . . ?
S6 Mo1 S3 C31 -81.75(17) . . . . ?
S5 Mo1 S3 C31 -142.45(16) . . . . ?
S2 Mo1 S5 C51 44.35(18) . . . . ?
S1 Mo1 S5 C51 117.50(18) . . . . ?
S3 Mo1 S5 C51 -39.13(18) . . . . ?
S4 Mo1 S5 C51 -111.11(18) . . . . ?
S6 Mo1 S5 C51 -176.52(18) . . . . ?
S1 Mo1 S2 C21 2.64(15) . . . . ?
S3 Mo1 S2 C21 -138.20(16) . . . . ?
S4 Mo1 S2 C21 -67.31(16) . . . . ?
S6 Mo1 S2 C21 77.03(16) . . . . ?
S5 Mo1 S2 C21 136.39(16) . . . . ?
S2 Mo1 S1 C11 -3.29(16) . . . . ?
S3 Mo1 S1 C11 66.16(17) . . . . ?
S4 Mo1 S1 C11 133.95(16) . . . . ?
S6 Mo1 S1 C11 -138.73(16) . . . . ?
S5 Mo1 S1 C11 -77.68(17) . . . . ?
C131 P1 C141 C142 30.0(4) . . . . ?
C111 P1 C141 C142 151.3(3) . . . . ?
C121 P1 C141 C142 -89.0(4) . . . . ?
C131 P1 C141 C146 -153.2(3) . . . . ?
C111 P1 C141 C146 -31.9(4) . . . . ?
C121 P1 C141 C146 87.8(4) . . . . ?
C142 C141 C146 C145 -0.5(6) . . . . ?
P1 C141 C146 C145 -177.4(3) . . . . ?
Mo1 S3 C31 C41 4.0(4) . . . . ?
Mo1 S3 C31 C32 -175.5(3) . . . . ?
C135 C136 C131 C132 -1.8(6) . . . . ?
C135 C136 C131 P1 -177.1(3) . . . . ?
C111 P1 C131 C136 -22.4(4) . . . . ?
C141 P1 C131 C136 96.6(4) . . . . ?
C121 P1 C131 C136 -143.4(4) . . . . ?
C111 P1 C131 C132 162.4(4) . . . . ?
C141 P1 C131 C132 -78.6(4) . . . . ?
C121 P1 C131 C132 41.4(4) . . . . ?
C41 C31 C32 N31 -133(18) . . . . ?
S3 C31 C32 N31 46(18) . . . . ?
C146 C141 C142 C143 -0.1(6) . . . . ?
P1 C141 C142 C143 176.8(3) . . . . ?
C131 C136 C135 C134 1.6(7) . . . . ?
C131 P1 C111 C112 66.1(4) . . . . ?
C141 P1 C111 C112 -54.1(4) . . . . ?
C121 P1 C111 C112 -173.9(3) . . . . ?
C131 P1 C111 C116 -113.7(4) . . . . ?
C141 P1 C111 C116 126.1(4) . . . . ?
C121 P1 C111 C116 6.3(4) . . . . ?
Mo1 S6 C61 C66 100.4(3) . . . . ?
Mo1 S6 C61 C62 -85.0(3) . . . . ?
C211 P2 C241 C242 -77.5(4) . . . . ?
C231 P2 C241 C242 164.4(4) . . . . ?
C221 P2 C241 C242 45.0(5) . . . . ?
C211 P2 C241 C246 104.6(4) . . . . ?
C231 P2 C241 C246 -13.5(4) . . . . ?
C221 P2 C241 C246 -132.8(4) . . . . ?
C131 P1 C121 C126 47.6(4) . . . . ?
C111 P1 C121 C126 -74.3(4) . . . . ?
C141 P1 C121 C126 167.4(4) . . . . ?
C131 P1 C121 C122 -134.5(4) . . . . ?
C111 P1 C121 C122 103.7(4) . . . . ?
C141 P1 C121 C122 -14.6(4) . . . . ?
C231 P2 C211 C212 122.4(4) . . . . ?
C221 P2 C211 C212 -116.7(4) . . . . ?
C241 P2 C211 C212 2.9(5) . . . . ?
C231 P2 C211 C216 -52.8(4) . . . . ?
C221 P2 C211 C216 68.1(4) . . . . ?
C241 P2 C211 C216 -172.3(4) . . . . ?
C136 C135 C134 C133 -0.7(7) . . . . ?
C62 C61 C66 C65 -0.5(7) . . . . ?
S6 C61 C66 C65 174.2(4) . . . . ?
C32 C31 C41 C42 0.1(7) . . . . ?
S3 C31 C41 C42 -179.3(3) . . . . ?
C32 C31 C41 S4 178.9(3) . . . . ?
S3 C31 C41 S4 -0.5(5) . . . . ?
N41 C42 C41 C31 40(28) . . . . ?
N41 C42 C41 S4 -139(28) . . . . ?
Mo1 S4 C41 C31 -3.2(4) . . . . ?
Mo1 S4 C41 C42 175.6(3) . . . . ?
C66 C61 C62 C63 -1.4(6) . . . . ?
S6 C61 C62 C63 -176.1(3) . . . . ?
C235 C236 C231 C232 -1.3(7) . . . . ?
C235 C236 C231 P2 175.9(4) . . . . ?
C211 P2 C231 C236 137.3(4) . . . . ?
C221 P2 C231 C236 15.2(5) . . . . ?
C241 P2 C231 C236 -102.2(4) . . . . ?
C211 P2 C231 C232 -45.4(4) . . . . ?
C221 P2 C231 C232 -167.5(4) . . . . ?
C241 P2 C231 C232 75.0(4) . . . . ?
C231 C236 C235 C234 -1.3(7) . . . . ?
Mo1 S2 C21 C11 -1.4(4) . . . . ?
Mo1 S2 C21 C22 -179.6(3) . . . . ?
C112 C111 C116 C115 2.3(7) . . . . ?
P1 C111 C116 C115 -177.9(3) . . . . ?
C61 C66 C65 C64 1.4(8) . . . . ?
C126 C121 C122 C123 -0.4(7) . . . . ?
P1 C121 C122 C123 -178.4(4) . . . . ?
C124 C123 C122 C121 0.4(7) . . . . ?
C136 C131 C132 C133 1.2(7) . . . . ?
P1 C131 C132 C133 176.7(4) . . . . ?
C216 C211 C212 C213 -0.5(7) . . . . ?
P2 C211 C212 C213 -175.8(4) . . . . ?
C221 C222 C223 C224 0.4(8) . . . . ?
C61 C62 C63 C64 2.5(7) . . . . ?
C223 C222 C221 C226 0.1(7) . . . . ?
C223 C222 C221 P2 -178.7(4) . . . . ?
C225 C226 C221 C222 -0.3(7) . . . . ?
C225 C226 C221 P2 178.6(4) . . . . ?
C211 P2 C221 C222 -15.5(5) . . . . ?
C231 P2 C221 C222 103.7(4) . . . . ?
C241 P2 C221 C222 -137.4(4) . . . . ?
C211 P2 C221 C226 165.7(4) . . . . ?
C231 P2 C221 C226 -75.2(4) . . . . ?
C241 P2 C221 C226 43.8(4) . . . . ?
C242 C241 C246 C245 0.7(7) . . . . ?
P2 C241 C246 C245 178.5(3) . . . . ?
C244 C245 C246 C241 -1.1(7) . . . . ?
C11 C21 C22 N21 -165(12) . . . . ?
S2 C21 C22 N21 13(12) . . . . ?
C145 C144 C143 C142 -1.8(7) . . . . ?
C141 C142 C143 C144 1.3(7) . . . . ?
C22 C21 C11 C12 -3.6(8) . . . . ?
S2 C21 C11 C12 178.3(4) . . . . ?
C22 C21 C11 S1 176.5(3) . . . . ?
S2 C21 C11 S1 -1.6(6) . . . . ?
Mo1 S1 C11 C21 3.8(4) . . . . ?
Mo1 S1 C11 C12 -176.2(3) . . . . ?
C116 C111 C112 C113 0.0(7) . . . . ?
P1 C111 C112 C113 -179.8(3) . . . . ?
C122 C121 C126 C125 0.7(7) . . . . ?
P1 C121 C126 C125 178.7(4) . . . . ?
C221 C226 C225 C224 -0.1(7) . . . . ?
C246 C241 C242 C243 -0.7(8) . . . . ?
P2 C241 C242 C243 -178.6(4) . . . . ?
C236 C231 C232 C233 2.2(8) . . . . ?
P2 C231 C232 C233 -175.0(4) . . . . ?
C53 C52 C51 C56 -1.9(6) . . . . ?
C53 C52 C51 S5 -178.1(3) . . . . ?
Mo1 S5 C51 C56 89.1(4) . . . . ?
Mo1 S5 C51 C52 -94.8(3) . . . . ?
C121 C126 C125 C124 -0.9(7) . . . . ?
C21 C11 C12 N11 -119(14) . . . . ?
S1 C11 C12 N11 61(14) . . . . ?
C212 C211 C216 C215 1.7(7) . . . . ?
P2 C211 C216 C215 177.0(4) . . . . ?
C241 C242 C243 C244 1.2(9) . . . . ?
C52 C51 C56 C55 2.7(7) . . . . ?
S5 C51 C56 C55 178.8(4) . . . . ?
C54 C55 C56 C51 -1.8(8) . . . . ?
C246 C245 C244 C243 1.6(8) . . . . ?
C242 C243 C244 C245 -1.7(8) . . . . ?
C231 C232 C233 C234 -0.6(8) . . . . ?
C211 C216 C215 C214 -2.2(8) . . . . ?
C213 C214 C215 C216 1.5(8) . . . . ?
C141 C146 C145 C144 0.0(7) . . . . ?
C143 C144 C145 C146 1.1(7) . . . . ?
C236 C235 C234 C233 2.9(8) . . . . ?
C232 C233 C234 C235 -1.9(8) . . . . ?
C222 C223 C224 C225 -0.9(8) . . . . ?
C226 C225 C224 C223 0.7(8) . . . . ?
C111 C116 C115 C114 -3.4(8) . . . . ?
C56 C55 C54 C53 0.0(8) . . . . ?
C111 C112 C113 C114 -1.2(7) . . . . ?
C55 C54 C53 C52 0.9(8) . . . . ?
C51 C52 C53 C54 0.1(7) . . . . ?
C135 C134 C133 C132 0.1(7) . . . . ?
C131 C132 C133 C134 -0.4(7) . . . . ?
C122 C123 C124 C125 -0.7(8) . . . . ?
C126 C125 C124 C123 0.9(8) . . . . ?
C211 C212 C213 C214 -0.1(8) . . . . ?
C215 C214 C213 C212 -0.3(8) . . . . ?
C62 C63 C64 C65 -1.6(8) . . . . ?
C66 C65 C64 C63 -0.4(8) . . . . ?
C116 C115 C114 C113 2.1(9) . . . . ?
C112 C113 C114 C115 0.2(9) . . . . ?
C1 C2 C3 C2 -13(15) 3_454 . . 3_454 ?
N1 C2 C3 C2 -22(15) 3_454 . . 3_454 ?
N2 C2 C3 C2 171(15) . . . 3_454 ?
C1 C2 C3 C1 180.00(2) 3_454 . . . ?
N1 C2 C3 C1 171(3) 3_454 . . . ?
N2 C2 C3 C1 4(6) . . . . ?
C2 C2 C3 C1 -167(26) 3_454 . . . ?
N1 C2 C3 C1 -9(3) 3_454 . . 3_454 ?
N2 C2 C3 C1 -176(6) . . . 3_454 ?
C2 C2 C3 C1 13(26) 3_454 . . 3_454 ?
C1 C2 C3 N1 9(3) 3_454 . . 3_454 ?
N2 C2 C3 N1 -167(5) . . . 3_454 ?
C2 C2 C3 N1 22(31) 3_454 . . 3_454 ?
C1 C2 C3 N1 -171(3) 3_454 . . . ?
N1 C2 C3 N1 180.00(2) 3_454 . . . ?
N2 C2 C3 N1 13(5) . . . . ?
C2 C2 C3 N1 -158(31) 3_454 . . . ?
C1 C2 C3 N2 176(6) 3_454 . . . ?
N1 C2 C3 N2 167(5) 3_454 . . . ?
C2 C2 C3 N2 -171(18) 3_454 . . . ?
C1 C2 C3 N2 -4(6) 3_454 . . 3_454 ?
N1 C2 C3 N2 -13(5) 3_454 . . 3_454 ?
N2 C2 C3 N2 180.000(18) . . . 3_454 ?
C2 C2 C3 N2 9(18) 3_454 . . 3_454 ?
C2 N1 C3 C2 180.00(3) 3_454 . . . ?
C2 N1 C3 C1 -19(7) 3_454 . . . ?
C2 N1 C3 C1 161(7) 3_454 . . 3_454 ?
C2 N1 C3 N1 85(100) 3_454 . . 3_454 ?
C2 N1 C3 N2 -170(4) 3_454 . . . ?
C2 N1 C3 N2 10(4) 3_454 . . 3_454 ?
C2 C3 C1 C2 180.00(3) . . . 3_454 ?
C1 C3 C1 C2 10(37) 3_454 . . 3_454 ?
N1 C3 C1 C2 -26(9) 3_454 . . 3_454 ?
N1 C3 C1 C2 154(9) . . . 3_454 ?
N2 C3 C1 C2 -177(5) . . . 3_454 ?
N2 C3 C1 C2 3(5) 3_454 . . 3_454 ?
C1 C2 N2 C3 -165(24) 3_454 . . . ?
N1 C2 N2 C3 -95(47) 3_454 . . . ?
C2 C2 N2 C3 0.000(5) 3_454 . . . ?
C2 C3 N2 C2 180.00(3) 3_454 . . . ?
C1 C3 N2 C2 -178(4) . . . . ?
C1 C3 N2 C2 2(4) 3_454 . . . ?
N1 C3 N2 C2 11(4) 3_454 . . . ?
N1 C3 N2 C2 -169(4) . . . . ?
N2 C3 N2 C2 -4(29) 3_454 . . . ?
Mo1 S1 S2 C2 -94.5(2) . . . . ?
