#------------------------------------------------------------------------------
#$Date: 2018-09-01 18:33:15 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/69/4306953.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_4306953
loop_
_publ_author_name
'Manzur, Carolina'
'Millán, Lorena'
'Fuentealba, Mauricio'
'Hamon, Jean-René'
'Toupet, Loïc'
'Kahlal, Samia'
'Saillard, Jean-Yves'
'Carrillo, David'
_publ_section_title
;
 Iron--Molybdenum Charge-Transfer Hybrids Containing Organometallic
 and Inorganic Fragments Bridged by Aryldiazenido Ligands in a
 μ-η6:η1 Coordination Mode: Syntheses, Characterization, X-ray
 Structures, Electrochemistry, and Theoretical Investigation
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1123
_journal_page_last               1134
_journal_paper_doi               10.1021/ic0613098
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C27 H42 F6 Fe Mo N5 O P S6'
_chemical_formula_weight         941.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.994(3)
_cell_angle_beta                 93.952(3)
_cell_angle_gamma                107.908(3)
_cell_formula_units_Z            4
_cell_length_a                   10.0854(3)
_cell_length_b                   16.2396(7)
_cell_length_c                   25.2360(9)
_cell_measurement_temperature    120(1)
_cell_volume                     3911.9(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius (1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 19.24
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       'Area detector scans (see text)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17367
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         17367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1732
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0216P)²+35.5859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                10662
_reflns_number_total             17367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0613098si20060714_035705.cif
_cod_data_source_block           jrhmo120k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        3911.9(2)
_cod_database_code               4306953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.5811(2) 0.63147(15) 0.61273(10) 0.0474(6) Uani 1 1 d . . .
F1 F 0.5389(7) 0.7152(4) 0.6262(2) 0.0774(18) Uani 1 1 d . . .
F2 F 0.6282(7) 0.5483(4) 0.6035(3) 0.097(2) Uani 1 1 d . . .
F3 F 0.6990(7) 0.6634(4) 0.6617(3) 0.100(2) Uani 1 1 d . . .
F4 F 0.4718(6) 0.5785(4) 0.6519(2) 0.0733(17) Uani 1 1 d . . .
F5 F 0.4638(7) 0.5995(5) 0.5661(3) 0.106(3) Uani 1 1 d . . .
F6 F 0.6864(7) 0.6839(4) 0.5739(3) 0.0807(19) Uani 1 1 d . . .
P31 P 0.4839(3) 0.33516(16) 0.87975(10) 0.0528(6) Uani 1 1 d . . .
F31 F 0.5279(7) 0.2513(4) 0.8706(3) 0.091(2) Uani 1 1 d . . .
F32 F 0.4324(6) 0.4177(4) 0.8871(3) 0.0780(18) Uani 1 1 d . . .
F33 F 0.3880(8) 0.3100(4) 0.8237(2) 0.093(2) Uani 1 1 d . . .
F34 F 0.6132(6) 0.3917(4) 0.8509(3) 0.0758(18) Uani 1 1 d . . .
F35 F 0.5741(6) 0.3616(5) 0.9351(2) 0.0846(19) Uani 1 1 d . . .
F36 F 0.3526(6) 0.2801(3) 0.9084(2) 0.0632(14) Uani 1 1 d . . .
Mo1 Mo 0.89556(7) 0.20128(4) 0.61965(3) 0.03612(18) Uani 1 1 d . . .
Fe1 Fe 1.01876(12) 0.53814(7) 0.63093(4) 0.0384(3) Uani 1 1 d . . .
S1 S 0.6360(2) 0.12115(13) 0.60290(8) 0.0409(5) Uani 1 1 d . . .
S2 S 0.7974(2) 0.22014(13) 0.52771(8) 0.0397(5) Uani 1 1 d . . .
S3 S 1.0961(2) 0.27644(13) 0.56763(8) 0.0397(5) Uani 1 1 d . . .
S4 S 0.8476(2) 0.10129(14) 0.69267(8) 0.0426(5) Uani 1 1 d . . .
S5 S 0.9193(2) 0.05335(13) 0.58848(8) 0.0413(5) Uani 1 1 d . . .
S6 S 1.1291(2) 0.22881(13) 0.67268(8) 0.0413(5) Uani 1 1 d . . .
N1 N 0.8646(6) 0.2943(4) 0.6493(3) 0.0354(15) Uani 1 1 d . . .
N2 N 0.8233(7) 0.3557(4) 0.6681(3) 0.0403(16) Uani 1 1 d . . .
N3 N 0.5263(6) 0.1322(4) 0.5038(3) 0.0376(15) Uani 1 1 d . . .
N4 N 1.3491(7) 0.3100(4) 0.6205(3) 0.0384(15) Uani 1 1 d . . .
N5 N 0.8698(7) -0.0552(4) 0.6664(3) 0.0462(17) Uani 1 1 d . . .
O1 O 1.1820(6) 0.6952(4) 0.7151(2) 0.0473(14) Uani 1 1 d . . .
C1 C 0.6355(8) 0.1549(5) 0.5400(3) 0.0370(18) Uani 1 1 d . . .
C2 C 0.3924(8) 0.0693(5) 0.5138(3) 0.0409(19) Uani 1 1 d . . .
H2A H 0.4100 0.0297 0.5388 0.049 Uiso 1 1 calc R . .
H2B H 0.3495 0.0356 0.4808 0.049 Uiso 1 1 calc R . .
C3 C 0.2909(9) 0.1115(6) 0.5360(4) 0.056(2) Uani 1 1 d . . .
H3A H 0.2057 0.0675 0.5418 0.084 Uiso 1 1 calc R . .
H3B H 0.2710 0.1498 0.5111 0.084 Uiso 1 1 calc R . .
H3C H 0.3318 0.1441 0.5692 0.084 Uiso 1 1 calc R . .
C4 C 0.5311(9) 0.1732(5) 0.4528(3) 0.046(2) Uani 1 1 d . . .
H4A H 0.5946 0.2321 0.4582 0.055 Uiso 1 1 calc R . .
H4B H 0.4387 0.1764 0.4420 0.055 Uiso 1 1 calc R . .
C5 C 0.5782(11) 0.1247(6) 0.4081(4) 0.059(3) Uani 1 1 d . . .
H5A H 0.5786 0.1542 0.3761 0.088 Uiso 1 1 calc R . .
H5B H 0.5148 0.0666 0.4021 0.088 Uiso 1 1 calc R . .
H5C H 0.6707 0.1227 0.4181 0.088 Uiso 1 1 calc R . .
C6 C 1.2129(8) 0.2779(5) 0.6204(3) 0.0344(17) Uani 1 1 d . . .
C7 C 1.4109(9) 0.3596(6) 0.5754(4) 0.049(2) Uani 1 1 d . . .
H7A H 1.4235 0.4206 0.5839 0.058 Uiso 1 1 calc R . .
H7B H 1.3452 0.3406 0.5440 0.058 Uiso 1 1 calc R . .
C8 C 1.5479(10) 0.3500(6) 0.5625(4) 0.056(2) Uani 1 1 d . . .
H8A H 1.5807 0.3837 0.5331 0.084 Uiso 1 1 calc R . .
H8B H 1.5364 0.2900 0.5531 0.084 Uiso 1 1 calc R . .
H8C H 1.6149 0.3702 0.5930 0.084 Uiso 1 1 calc R . .
C9 C 1.4410(9) 0.3086(6) 0.6685(3) 0.048(2) Uani 1 1 d . . .
H9A H 1.5283 0.3027 0.6576 0.058 Uiso 1 1 calc R . .
H9B H 1.3965 0.2585 0.6875 0.058 Uiso 1 1 calc R . .
C10 C 1.4721(9) 0.3889(6) 0.7052(4) 0.055(2) Uani 1 1 d . . .
H10A H 1.5318 0.3850 0.7357 0.083 Uiso 1 1 calc R . .
H10B H 1.3862 0.3944 0.7167 0.083 Uiso 1 1 calc R . .
H10C H 1.5180 0.4387 0.6869 0.083 Uiso 1 1 calc R . .
C11 C 0.8778(8) 0.0220(5) 0.6505(3) 0.0404(19) Uani 1 1 d . . .
C12 C 0.8853(10) -0.1245(5) 0.6286(4) 0.058(3) Uani 1 1 d . . .
H12A H 0.8505 -0.1167 0.5931 0.069 Uiso 1 1 calc R . .
H12B H 0.8286 -0.1805 0.6385 0.069 Uiso 1 1 calc R . .
C13 C 1.0378(10) -0.1241(7) 0.6279(5) 0.068(3) Uani 1 1 d . . .
H13A H 1.0422 -0.1695 0.6028 0.102 Uiso 1 1 calc R . .
H13B H 1.0720 -0.1335 0.6628 0.102 Uiso 1 1 calc R . .
H13C H 1.0943 -0.0691 0.6176 0.102 Uiso 1 1 calc R . .
C14 C 0.8429(10) -0.0778(5) 0.7209(4) 0.052(2) Uani 1 1 d . . .
H14A H 0.8810 -0.0258 0.7449 0.063 Uiso 1 1 calc R . .
H14B H 0.8915 -0.1186 0.7307 0.063 Uiso 1 1 calc R . .
C15 C 0.6889(11) -0.1172(7) 0.7282(4) 0.069(3) Uani 1 1 d . . .
H15A H 0.6781 -0.1306 0.7646 0.104 Uiso 1 1 calc R . .
H15B H 0.6508 -0.1695 0.7052 0.104 Uiso 1 1 calc R . .
H15C H 0.6404 -0.0767 0.7194 0.104 Uiso 1 1 calc R . .
C16 C 0.8996(10) 0.5321(6) 0.5607(3) 0.051(2) Uani 1 1 d . . .
H16 H 0.8028 0.5187 0.5567 0.061 Uiso 1 1 calc R . .
C17 C 0.9951(13) 0.6151(6) 0.5709(3) 0.063(3) Uani 1 1 d . . .
H17 H 0.9727 0.6664 0.5749 0.075 Uiso 1 1 calc R . .
C18 C 1.1316(13) 0.6082(7) 0.5742(4) 0.066(3) Uani 1 1 d . . .
H18 H 1.2151 0.6536 0.5805 0.080 Uiso 1 1 calc R . .
C19 C 1.1165(11) 0.5192(7) 0.5660(3) 0.057(3) Uani 1 1 d . . .
H19 H 1.1894 0.4954 0.5663 0.069 Uiso 1 1 calc R . .
C20 C 0.9741(11) 0.4726(6) 0.5575(3) 0.053(2) Uani 1 1 d . . .
H20 H 0.9359 0.4127 0.5509 0.063 Uiso 1 1 calc R . .
C21 C 0.8686(9) 0.5091(5) 0.6851(3) 0.0388(18) Uani 1 1 d . . .
H21 H 0.7726 0.4995 0.6802 0.047 Uiso 1 1 calc R . .
C22 C 0.9595(9) 0.5945(5) 0.6972(3) 0.0399(19) Uani 1 1 d . . .
H22 H 0.9228 0.6403 0.7009 0.048 Uiso 1 1 calc R . .
C23 C 1.1037(8) 0.6108(5) 0.7037(3) 0.0377(18) Uani 1 1 d . . .
C24 C 1.1592(9) 0.5418(5) 0.6949(3) 0.0414(19) Uani 1 1 d . . .
H24 H 1.2556 0.5526 0.6970 0.050 Uiso 1 1 calc R . .
C25 C 1.0677(8) 0.4559(5) 0.6828(3) 0.0372(18) Uani 1 1 d . . .
H25 H 1.1050 0.4110 0.6764 0.045 Uiso 1 1 calc R . .
C26 C 0.9216(8) 0.4375(5) 0.6803(3) 0.0338(17) Uani 1 1 d . . .
C27 C 1.3312(9) 0.7173(6) 0.7189(4) 0.055(2) Uani 1 1 d . . .
H27A H 1.3720 0.7788 0.7272 0.082 Uiso 1 1 calc R . .
H27B H 1.3604 0.7011 0.6856 0.082 Uiso 1 1 calc R . .
H27C H 1.3614 0.6870 0.7466 0.082 Uiso 1 1 calc R . .
Fe31 Fe 0.05096(14) 0.43238(8) 0.87094(5) 0.0444(3) Uani 1 1 d . . .
Mo31 Mo 0.15892(7) 0.77502(5) 0.86404(3) 0.03881(18) Uani 1 1 d . . .
S31 S 0.4180(2) 0.85449(14) 0.86859(10) 0.0487(5) Uani 1 1 d . . .
S32 S 0.2783(2) 0.77564(15) 0.95518(9) 0.0477(5) Uani 1 1 d . . .
S33 S -0.0292(2) 0.70489(14) 0.92335(8) 0.0437(5) Uani 1 1 d . . .
S34 S -0.0819(2) 0.74031(13) 0.81675(8) 0.0410(5) Uani 1 1 d . . .
S35 S 0.1391(2) 0.92593(14) 0.88822(9) 0.0476(5) Uani 1 1 d . . .
S36 S 0.1896(2) 0.86217(14) 0.78437(9) 0.0445(5) Uani 1 1 d . . .
N31 N 0.1908(7) 0.6775(4) 0.8411(2) 0.0371(15) Uani 1 1 d . . .
N32 N 0.2359(7) 0.6156(4) 0.8301(3) 0.0451(17) Uani 1 1 d . . .
N33 N 0.5508(8) 0.8705(5) 0.9673(3) 0.054(2) Uani 1 1 d . . .
N34 N -0.2890(7) 0.6572(4) 0.8734(3) 0.0430(16) Uani 1 1 d . . .
N35 N 0.1885(8) 1.0255(5) 0.8060(3) 0.0510(19) Uani 1 1 d . . .
O31 O -0.1021(7) 0.2712(4) 0.7865(2) 0.0520(15) Uani 1 1 d . . .
C31 C 0.4338(9) 0.8379(5) 0.9348(4) 0.048(2) Uani 1 1 d . . .
C32 C 0.6779(10) 0.9291(6) 0.9485(5) 0.064(3) Uani 1 1 d . . .
H32A H 0.7247 0.9737 0.9766 0.077 Uiso 1 1 calc R . .
H32B H 0.6523 0.9573 0.9183 0.077 Uiso 1 1 calc R . .
C33 C 0.7757(13) 0.8813(8) 0.9325(6) 0.104(5) Uani 1 1 d . . .
H33A H 0.8571 0.9213 0.9201 0.156 Uiso 1 1 calc R . .
H33B H 0.7298 0.8374 0.9045 0.156 Uiso 1 1 calc R . .
H33C H 0.8032 0.8547 0.9626 0.156 Uiso 1 1 calc R . .
C34 C 0.5528(10) 0.8529(6) 1.0237(4) 0.058(3) Uani 1 1 d . . .
H34A H 0.6469 0.8557 1.0367 0.070 Uiso 1 1 calc R . .
H34B H 0.4918 0.7946 1.0271 0.070 Uiso 1 1 calc R . .
C35 C 0.5058(12) 0.9169(7) 1.0577(4) 0.070(3) Uani 1 1 d . . .
H35A H 0.5079 0.9026 1.0941 0.104 Uiso 1 1 calc R . .
H35B H 0.4122 0.9139 1.0452 0.104 Uiso 1 1 calc R . .
H35C H 0.5675 0.9746 1.0552 0.104 Uiso 1 1 calc R . .
C36 C -0.1547(8) 0.6946(5) 0.8714(3) 0.0376(18) Uani 1 1 d . . .
C37 C -0.3449(9) 0.6089(6) 0.9204(4) 0.054(2) Uani 1 1 d . . .
H37A H -0.3983 0.5496 0.9079 0.065 Uiso 1 1 calc R . .
H37B H -0.2668 0.6069 0.9444 0.065 Uiso 1 1 calc R . .
C38 C -0.4335(17) 0.6471(9) 0.9498(6) 0.117(6) Uani 1 1 d . . .
H38A H -0.4659 0.6129 0.9790 0.176 Uiso 1 1 calc R . .
H38B H -0.5122 0.6483 0.9265 0.176 Uiso 1 1 calc R . .
H38C H -0.3807 0.7052 0.9632 0.176 Uiso 1 1 calc R . .
C39 C -0.3896(9) 0.6532(6) 0.8271(4) 0.053(2) Uani 1 1 d . . .
H39A H -0.3571 0.7057 0.8086 0.064 Uiso 1 1 calc R . .
H39B H -0.4797 0.6505 0.8395 0.064 Uiso 1 1 calc R . .
C40 C -0.4068(10) 0.5741(6) 0.7883(4) 0.057(2) Uani 1 1 d . . .
H40A H -0.4723 0.5736 0.7587 0.086 Uiso 1 1 calc R . .
H40B H -0.4408 0.5221 0.8063 0.086 Uiso 1 1 calc R . .
H40C H -0.3180 0.5771 0.7756 0.086 Uiso 1 1 calc R . .
C41 C 0.1732(9) 0.9478(5) 0.8241(3) 0.045(2) Uani 1 1 d . . .
C42 C 0.1811(11) 1.1000(6) 0.8401(4) 0.067(3) Uani 1 1 d . . .
H42A H 0.2426 1.1530 0.8282 0.080 Uiso 1 1 calc R . .
H42B H 0.2142 1.0949 0.8764 0.080 Uiso 1 1 calc R . .
C43 C 0.0355(14) 1.1059(7) 0.8392(5) 0.088(4) Uani 1 1 d . . .
H43A H 0.0356 1.1552 0.8620 0.131 Uiso 1 1 calc R . .
H43B H -0.0254 1.0540 0.8516 0.131 Uiso 1 1 calc R . .
H43C H 0.0031 1.1123 0.8034 0.131 Uiso 1 1 calc R . .
C44 C 0.2215(11) 1.0427(6) 0.7514(4) 0.065(3) Uani 1 1 d . . .
H44A H 0.1760 1.0834 0.7386 0.078 Uiso 1 1 calc R . .
H44B H 0.1850 0.9892 0.7288 0.078 Uiso 1 1 calc R . .
C45 C 0.3790(13) 1.0800(8) 0.7476(5) 0.089(4) Uani 1 1 d . . .
H45A H 0.3966 1.0900 0.7112 0.133 Uiso 1 1 calc R . .
H45B H 0.4242 1.0396 0.7600 0.133 Uiso 1 1 calc R . .
H45C H 0.4150 1.1338 0.7692 0.133 Uiso 1 1 calc R . .
C46 C 0.1685(11) 0.4468(8) 0.9425(4) 0.067(3) Uani 1 1 d . . .
H46 H 0.2657 0.4655 0.9479 0.080 Uiso 1 1 calc R . .
C47 C 0.0854(17) 0.3620(8) 0.9331(4) 0.076(4) Uani 1 1 d . . .
H47 H 0.1161 0.3136 0.9304 0.091 Uiso 1 1 calc R . .
C48 C -0.0517(16) 0.3616(10) 0.9283(4) 0.092(4) Uani 1 1 d . . .
H48 H -0.1298 0.3126 0.9217 0.110 Uiso 1 1 calc R . .
C49 C -0.0541(15) 0.4461(12) 0.9348(4) 0.089(4) Uani 1 1 d . . .
H49 H -0.1334 0.4639 0.9341 0.107 Uiso 1 1 calc R . .
C50 C 0.0847(15) 0.4999(7) 0.9428(4) 0.070(3) Uani 1 1 d . . .
H50 H 0.1149 0.5602 0.9475 0.084 Uiso 1 1 calc R . .
C51 C 0.2002(9) 0.4626(5) 0.8164(3) 0.043(2) Uani 1 1 d . . .
H51 H 0.2968 0.4751 0.8214 0.051 Uiso 1 1 calc R . .
C52 C 0.1162(10) 0.3761(5) 0.8056(3) 0.046(2) Uani 1 1 d . . .
H52 H 0.1570 0.3320 0.8038 0.055 Uiso 1 1 calc R . .
C53 C -0.0296(10) 0.3561(5) 0.7975(3) 0.048(2) Uani 1 1 d . . .
C54 C -0.0897(9) 0.4231(5) 0.8056(3) 0.044(2) Uani 1 1 d . . .
H54 H -0.1865 0.4098 0.8035 0.053 Uiso 1 1 calc R . .
C55 C -0.0044(9) 0.5101(5) 0.8170(3) 0.0397(19) Uani 1 1 d . . .
H55 H -0.0453 0.5535 0.8227 0.048 Uiso 1 1 calc R . .
C56 C 0.1426(9) 0.5314(5) 0.8198(3) 0.0408(19) Uani 1 1 d . . .
C57 C -0.2537(10) 0.2449(6) 0.7824(4) 0.065(3) Uani 1 1 d . . .
H57A H -0.2906 0.1832 0.7749 0.097 Uiso 1 1 calc R . .
H57B H -0.2865 0.2732 0.7542 0.097 Uiso 1 1 calc R . .
H57C H -0.2844 0.2610 0.8155 0.097 Uiso 1 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
F5 P1 F1 92.1(4) . . ?
F5 P1 F2 91.7(5) . . ?
F1 P1 F2 175.9(4) . . ?
F5 P1 F6 90.8(4) . . ?
F1 P1 F6 89.0(3) . . ?
F2 P1 F6 92.5(4) . . ?
F5 P1 F3 178.6(4) . . ?
F1 P1 F3 87.7(4) . . ?
F2 P1 F3 88.5(4) . . ?
F6 P1 F3 90.6(4) . . ?
F5 P1 F4 88.5(4) . . ?
F1 P1 F4 90.5(3) . . ?
F2 P1 F4 88.1(3) . . ?
F6 P1 F4 179.2(4) . . ?
F3 P1 F4 90.1(4) . . ?
F31 P31 F35 92.5(4) . . ?
F31 P31 F32 177.1(4) . . ?
F35 P31 F32 90.2(4) . . ?
F31 P31 F34 91.8(3) . . ?
F35 P31 F34 89.9(4) . . ?
F32 P31 F34 89.4(3) . . ?
F31 P31 F36 89.3(3) . . ?
F35 P31 F36 90.6(3) . . ?
F32 P31 F36 89.4(3) . . ?
F34 P31 F36 178.7(3) . . ?
F31 P31 F33 89.3(4) . . ?
F35 P31 F33 178.0(4) . . ?
F32 P31 F33 88.0(4) . . ?
F34 P31 F33 90.9(4) . . ?
F36 P31 F33 88.7(3) . . ?
N1 Mo1 S4 101.3(2) . . ?
N1 Mo1 S3 98.7(2) . . ?
S4 Mo1 S3 138.81(7) . . ?
N1 Mo1 S6 94.2(2) . . ?
S4 Mo1 S6 74.74(7) . . ?
S3 Mo1 S6 68.18(7) . . ?
N1 Mo1 S2 93.9(2) . . ?
S4 Mo1 S2 141.25(7) . . ?
S3 Mo1 S2 71.67(7) . . ?
S6 Mo1 S2 139.78(7) . . ?
N1 Mo1 S1 92.1(2) . . ?
S4 Mo1 S1 76.19(7) . . ?
S3 Mo1 S1 138.59(7) . . ?
S6 Mo1 S1 150.93(7) . . ?
S2 Mo1 S1 67.76(7) . . ?
N1 Mo1 S5 170.9(2) . . ?
S4 Mo1 S5 69.91(7) . . ?
S3 Mo1 S5 89.96(7) . . ?
S6 Mo1 S5 86.16(7) . . ?
S2 Mo1 S5 91.72(7) . . ?
S1 Mo1 S5 83.37(7) . . ?
C19 Fe1 C20 40.2(4) . . ?
C19 Fe1 C16 67.2(4) . . ?
C20 Fe1 C16 40.0(4) . . ?
C19 Fe1 C18 40.3(4) . . ?
C20 Fe1 C18 67.7(4) . . ?
C16 Fe1 C18 67.3(4) . . ?
C19 Fe1 C25 102.8(4) . . ?
C20 Fe1 C25 106.6(3) . . ?
C16 Fe1 C25 139.4(4) . . ?
C18 Fe1 C25 130.8(4) . . ?
C19 Fe1 C17 67.2(4) . . ?
C20 Fe1 C17 67.1(4) . . ?
C16 Fe1 C17 39.6(4) . . ?
C18 Fe1 C17 40.1(4) . . ?
C25 Fe1 C17 169.8(4) . . ?
C19 Fe1 C24 104.9(4) . . ?
C20 Fe1 C24 133.6(4) . . ?
C16 Fe1 C24 172.0(4) . . ?
C18 Fe1 C24 106.8(4) . . ?
C25 Fe1 C24 40.3(3) . . ?
C17 Fe1 C24 138.5(4) . . ?
C19 Fe1 C21 157.1(4) . . ?
C20 Fe1 C21 118.7(4) . . ?
C16 Fe1 C21 102.0(3) . . ?
C18 Fe1 C21 155.9(4) . . ?
C25 Fe1 C21 71.7(3) . . ?
C17 Fe1 C21 118.1(4) . . ?
C24 Fe1 C21 85.4(3) . . ?
C19 Fe1 C22 162.9(4) . . ?
C20 Fe1 C22 151.5(4) . . ?
C16 Fe1 C22 115.9(3) . . ?
C18 Fe1 C22 123.6(4) . . ?
C25 Fe1 C22 85.4(3) . . ?
C17 Fe1 C22 103.8(4) . . ?
C24 Fe1 C22 71.7(3) . . ?
C21 Fe1 C22 39.8(3) . . ?
C19 Fe1 C23 129.3(4) . . ?
C20 Fe1 C23 169.4(4) . . ?
C16 Fe1 C23 145.6(3) . . ?
C18 Fe1 C23 104.8(4) . . ?
C25 Fe1 C23 72.1(3) . . ?
C17 Fe1 C23 112.5(4) . . ?
C24 Fe1 C23 39.6(3) . . ?
C21 Fe1 C23 71.2(3) . . ?
C22 Fe1 C23 38.9(3) . . ?
C19 Fe1 C26 123.9(4) . . ?
C20 Fe1 C26 101.2(3) . . ?
C16 Fe1 C26 112.3(3) . . ?
C18 Fe1 C26 164.0(4) . . ?
C25 Fe1 C26 39.1(3) . . ?
C17 Fe1 C26 147.8(4) . . ?
C24 Fe1 C26 71.8(3) . . ?
C21 Fe1 C26 39.5(3) . . ?
C22 Fe1 C26 71.6(3) . . ?
C23 Fe1 C26 84.4(3) . . ?
C1 S1 Mo1 90.4(3) . . ?
C1 S2 Mo1 90.4(3) . . ?
C6 S3 Mo1 90.6(3) . . ?
C11 S4 Mo1 88.7(3) . . ?
C11 S5 Mo1 86.7(3) . . ?
C6 S6 Mo1 90.0(3) . . ?
N2 N1 Mo1 171.5(6) . . ?
N1 N2 C26 118.6(7) . . ?
C1 N3 C2 121.8(7) . . ?
C1 N3 C4 121.4(7) . . ?
C2 N3 C4 116.8(6) . . ?
C6 N4 C9 120.3(7) . . ?
C6 N4 C7 119.9(7) . . ?
C9 N4 C7 119.2(7) . . ?
C11 N5 C14 122.4(7) . . ?
C11 N5 C12 120.6(7) . . ?
C14 N5 C12 117.0(7) . . ?
C23 O1 C27 118.9(7) . . ?
N3 C1 S1 125.4(6) . . ?
N3 C1 S2 123.1(6) . . ?
S1 C1 S2 111.4(4) . . ?
N3 C2 C3 113.2(7) . . ?
N3 C4 C5 113.4(7) . . ?
N4 C6 S3 124.6(6) . . ?
N4 C6 S6 124.2(6) . . ?
S3 C6 S6 111.3(4) . . ?
N4 C7 C8 114.5(7) . . ?
N4 C9 C10 112.6(7) . . ?
N5 C11 S5 124.0(7) . . ?
N5 C11 S4 121.3(7) . . ?
S5 C11 S4 114.7(5) . . ?
N5 C12 C13 112.7(8) . . ?
N5 C14 C15 113.4(8) . . ?
C17 C16 C20 108.4(9) . . ?
C17 C16 Fe1 70.6(5) . . ?
C20 C16 Fe1 69.5(5) . . ?
C16 C17 C18 108.5(9) . . ?
C16 C17 Fe1 69.8(5) . . ?
C18 C17 Fe1 69.9(5) . . ?
C19 C18 C17 106.6(9) . . ?
C19 C18 Fe1 68.6(5) . . ?
C17 C18 Fe1 70.0(6) . . ?
C20 C19 C18 108.9(9) . . ?
C20 C19 Fe1 70.3(5) . . ?
C18 C19 Fe1 71.1(5) . . ?
C19 C20 C16 107.6(9) . . ?
C19 C20 Fe1 69.4(5) . . ?
C16 C20 Fe1 70.6(5) . . ?
C22 C21 C26 121.0(8) . . ?
C22 C21 Fe1 70.2(5) . . ?
C26 C21 Fe1 72.8(4) . . ?
C23 C22 C21 120.5(7) . . ?
C23 C22 Fe1 71.7(5) . . ?
C21 C22 Fe1 70.0(4) . . ?
O1 C23 C22 115.9(7) . . ?
O1 C23 C24 124.5(7) . . ?
C22 C23 C24 119.4(7) . . ?
O1 C23 Fe1 131.7(6) . . ?
C22 C23 Fe1 69.4(4) . . ?
C24 C23 Fe1 68.4(4) . . ?
C23 C24 C25 119.9(8) . . ?
C23 C24 Fe1 72.0(5) . . ?
C25 C24 Fe1 69.8(4) . . ?
C26 C25 C24 121.2(7) . . ?
C26 C25 Fe1 73.5(4) . . ?
C24 C25 Fe1 69.9(4) . . ?
N2 C26 C25 125.4(7) . . ?
N2 C26 C21 116.7(7) . . ?
C25 C26 C21 117.5(7) . . ?
N2 C26 Fe1 131.6(5) . . ?
C25 C26 Fe1 67.4(4) . . ?
C21 C26 Fe1 67.8(4) . . ?
C50 Fe31 C49 40.4(5) . . ?
C50 Fe31 C48 67.0(5) . . ?
C49 Fe31 C48 39.7(5) . . ?
C50 Fe31 C46 39.6(4) . . ?
C49 Fe31 C46 66.4(4) . . ?
C48 Fe31 C46 65.8(5) . . ?
C50 Fe31 C47 66.6(4) . . ?
C49 Fe31 C47 66.5(5) . . ?
C48 Fe31 C47 39.3(5) . . ?
C46 Fe31 C47 39.0(4) . . ?
C50 Fe31 C55 106.1(4) . . ?
C49 Fe31 C55 103.8(4) . . ?
C48 Fe31 C55 132.8(6) . . ?
C46 Fe31 C55 138.3(4) . . ?
C47 Fe31 C55 170.3(4) . . ?
C50 Fe31 C54 132.4(4) . . ?
C49 Fe31 C54 104.8(4) . . ?
C48 Fe31 C54 108.8(5) . . ?
C46 Fe31 C54 171.1(4) . . ?
C47 Fe31 C54 140.4(5) . . ?
C55 Fe31 C54 40.0(3) . . ?
C50 Fe31 C51 120.5(5) . . ?
C49 Fe31 C51 159.5(6) . . ?
C48 Fe31 C51 154.1(6) . . ?
C46 Fe31 C51 103.3(4) . . ?
C47 Fe31 C51 117.5(5) . . ?
C55 Fe31 C51 71.4(3) . . ?
C54 Fe31 C51 84.5(3) . . ?
C50 Fe31 C52 153.1(5) . . ?
C49 Fe31 C52 161.0(6) . . ?
C48 Fe31 C52 122.7(5) . . ?
C46 Fe31 C52 117.4(4) . . ?
C47 Fe31 C52 104.0(4) . . ?
C55 Fe31 C52 85.3(3) . . ?
C54 Fe31 C52 71.4(3) . . ?
C51 Fe31 C52 39.4(3) . . ?
C50 Fe31 C53 168.0(5) . . ?
C49 Fe31 C53 128.0(5) . . ?
C48 Fe31 C53 105.6(5) . . ?
C46 Fe31 C53 147.5(4) . . ?
C47 Fe31 C53 114.2(4) . . ?
C55 Fe31 C53 71.5(3) . . ?
C54 Fe31 C53 39.2(3) . . ?
C51 Fe31 C53 70.4(3) . . ?
C52 Fe31 C53 38.8(3) . . ?
C50 Fe31 C56 102.1(4) . . ?
C49 Fe31 C56 126.1(5) . . ?
C48 Fe31 C56 165.9(6) . . ?
C46 Fe31 C56 112.2(4) . . ?
C47 Fe31 C56 146.3(5) . . ?
C55 Fe31 C56 39.2(3) . . ?
C54 Fe31 C56 71.2(3) . . ?
C51 Fe31 C56 39.1(3) . . ?
C52 Fe31 C56 71.2(3) . . ?
C53 Fe31 C56 83.5(3) . . ?
N31 Mo31 S36 103.4(2) . . ?
N31 Mo31 S34 96.5(2) . . ?
S36 Mo31 S34 74.52(7) . . ?
N31 Mo31 S32 92.4(2) . . ?
S36 Mo31 S32 139.81(8) . . ?
S34 Mo31 S32 140.72(8) . . ?
N31 Mo31 S31 89.7(2) . . ?
S36 Mo31 S31 75.03(8) . . ?
S34 Mo31 S31 149.54(8) . . ?
S32 Mo31 S31 68.24(8) . . ?
N31 Mo31 S33 96.4(2) . . ?
S36 Mo31 S33 139.46(8) . . ?
S34 Mo31 S33 68.28(7) . . ?
S32 Mo31 S33 72.75(8) . . ?
S31 Mo31 S33 140.72(8) . . ?
N31 Mo31 S35 171.9(2) . . ?
S36 Mo31 S35 69.90(8) . . ?
S34 Mo31 S35 86.21(7) . . ?
S32 Mo31 S35 90.29(8) . . ?
S31 Mo31 S35 84.17(8) . . ?
S33 Mo31 S35 91.73(8) . . ?
C31 S31 Mo31 90.0(3) . . ?
C31 S32 Mo31 90.2(3) . . ?
C36 S33 Mo31 89.8(3) . . ?
C36 S34 Mo31 90.5(3) . . ?
C41 S35 Mo31 86.5(3) . . ?
C41 S36 Mo31 88.2(3) . . ?
N32 N31 Mo31 168.7(6) . . ?
N31 N32 C56 120.0(7) . . ?
C31 N33 C34 120.5(8) . . ?
C31 N33 C32 121.2(8) . . ?
C34 N33 C32 118.2(8) . . ?
C36 N34 C39 120.9(7) . . ?
C36 N34 C37 121.3(7) . . ?
C39 N34 C37 117.5(7) . . ?
C41 N35 C44 121.4(8) . . ?
C41 N35 C42 122.6(8) . . ?
C44 N35 C42 116.0(8) . . ?
C53 O31 C57 118.8(7) . . ?
N33 C31 S31 124.9(7) . . ?
N33 C31 S32 123.7(7) . . ?
S31 C31 S32 111.4(5) . . ?
N33 C32 C33 111.5(9) . . ?
N33 C34 C35 112.4(8) . . ?
N34 C36 S34 124.0(6) . . ?
N34 C36 S33 124.7(6) . . ?
S34 C36 S33 111.3(4) . . ?
C38 C37 N34 113.8(9) . . ?
N34 C39 C40 111.6(7) . . ?
N35 C41 S35 122.7(7) . . ?
N35 C41 S36 122.0(7) . . ?
S35 C41 S36 115.2(5) . . ?
N35 C42 C43 112.3(8) . . ?
N35 C44 C45 111.8(9) . . ?
C47 C46 C50 109.0(11) . . ?
C47 C46 Fe31 70.8(6) . . ?
C50 C46 Fe31 69.0(6) . . ?
C46 C47 C48 107.6(11) . . ?
C46 C47 Fe31 70.3(6) . . ?
C48 C47 Fe31 69.3(6) . . ?
C47 C48 C49 108.8(12) . . ?
C47 C48 Fe31 71.4(7) . . ?
C49 C48 Fe31 69.9(7) . . ?
C48 C49 C50 107.4(11) . . ?
C48 C49 Fe31 70.3(7) . . ?
C50 C49 Fe31 69.5(6) . . ?
C46 C50 C49 107.2(11) . . ?
C46 C50 Fe31 71.4(6) . . ?
C49 C50 Fe31 70.1(6) . . ?
C52 C51 C56 121.9(8) . . ?
C52 C51 Fe31 70.7(5) . . ?
C56 C51 Fe31 72.9(5) . . ?
C51 C52 C53 119.9(8) . . ?
C51 C52 Fe31 69.9(5) . . ?
C53 C52 Fe31 72.5(5) . . ?
O31 C53 C52 115.8(8) . . ?
O31 C53 C54 125.1(8) . . ?
C52 C53 C54 118.8(8) . . ?
O31 C53 Fe31 132.1(6) . . ?
C52 C53 Fe31 68.7(5) . . ?
C54 C53 Fe31 67.8(5) . . ?
C53 C54 C55 120.7(8) . . ?
C53 C54 Fe31 73.0(5) . . ?
C55 C54 Fe31 70.0(5) . . ?
C56 C55 C54 120.3(8) . . ?
C56 C55 Fe31 73.2(5) . . ?
C54 C55 Fe31 70.1(5) . . ?
N32 C56 C55 124.7(7) . . ?
N32 C56 C51 117.3(8) . . ?
C55 C56 C51 117.8(8) . . ?
N32 C56 Fe31 132.4(6) . . ?
C55 C56 Fe31 67.6(4) . . ?
C51 C56 Fe31 68.0(5) . . ?
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
P1 F5 1.555(6) . ?
P1 F1 1.573(6) . ?
P1 F2 1.575(6) . ?
P1 F6 1.577(6) . ?
P1 F3 1.600(7) . ?
P1 F4 1.608(6) . ?
P31 F31 1.568(6) . ?
P31 F35 1.576(6) . ?
P31 F32 1.587(6) . ?
P31 F34 1.594(6) . ?
P31 F36 1.595(6) . ?
P31 F33 1.616(7) . ?
Mo1 N1 1.773(6) . ?
Mo1 S4 2.494(2) . ?
Mo1 S3 2.514(2) . ?
Mo1 S6 2.529(2) . ?
Mo1 S2 2.530(2) . ?
Mo1 S1 2.534(2) . ?
Mo1 S5 2.575(2) . ?
Fe1 C19 2.026(8) . ?
Fe1 C20 2.038(9) . ?
Fe1 C16 2.052(8) . ?
Fe1 C18 2.059(9) . ?
Fe1 C25 2.059(8) . ?
Fe1 C17 2.061(9) . ?
Fe1 C24 2.059(8) . ?
Fe1 C21 2.074(8) . ?
Fe1 C22 2.076(8) . ?
Fe1 C23 2.106(7) . ?
Fe1 C26 2.140(7) . ?
S1 C1 1.707(8) . ?
S2 C1 1.710(8) . ?
S3 C6 1.710(7) . ?
S4 C11 1.740(8) . ?
S5 C11 1.711(9) . ?
S6 C6 1.714(8) . ?
N1 N2 1.276(9) . ?
N2 C26 1.395(10) . ?
N3 C1 1.326(10) . ?
N3 C2 1.469(10) . ?
N3 C4 1.476(10) . ?
N4 C6 1.311(10) . ?
N4 C9 1.479(10) . ?
N4 C7 1.489(10) . ?
N5 C11 1.317(10) . ?
N5 C14 1.463(11) . ?
N5 C12 1.489(11) . ?
O1 C23 1.359(9) . ?
O1 C27 1.431(10) . ?
C2 C3 1.517(11) . ?
C4 C5 1.527(12) . ?
C7 C8 1.492(12) . ?
C9 C10 1.496(12) . ?
C12 C13 1.537(13) . ?
C14 C15 1.515(13) . ?
C16 C17 1.393(14) . ?
C16 C20 1.398(13) . ?
C17 C18 1.413(15) . ?
C18 C19 1.409(14) . ?
C19 C20 1.398(13) . ?
C21 C22 1.411(11) . ?
C21 C26 1.424(11) . ?
C22 C23 1.392(11) . ?
C23 C24 1.412(11) . ?
C24 C25 1.419(11) . ?
C25 C26 1.407(10) . ?
Fe31 C50 2.022(9) . ?
Fe31 C49 2.029(10) . ?
Fe31 C48 2.034(11) . ?
Fe31 C46 2.053(9) . ?
Fe31 C47 2.060(9) . ?
Fe31 C55 2.065(7) . ?
Fe31 C54 2.066(9) . ?
Fe31 C51 2.075(9) . ?
Fe31 C52 2.086(8) . ?
Fe31 C53 2.135(9) . ?
Fe31 C56 2.138(8) . ?
Mo31 N31 1.786(7) . ?
Mo31 S36 2.501(2) . ?
Mo31 S34 2.516(2) . ?
Mo31 S32 2.520(2) . ?
Mo31 S31 2.525(2) . ?
Mo31 S33 2.525(2) . ?
Mo31 S35 2.565(2) . ?
S31 C31 1.712(9) . ?
S32 C31 1.713(9) . ?
S33 C36 1.723(8) . ?
S34 C36 1.705(8) . ?
S35 C41 1.709(9) . ?
S36 C41 1.728(8) . ?
N31 N32 1.250(9) . ?
N32 C56 1.400(10) . ?
N33 C31 1.334(11) . ?
N33 C34 1.467(12) . ?
N33 C32 1.467(12) . ?
N34 C36 1.308(10) . ?
N34 C39 1.479(10) . ?
N34 C37 1.501(11) . ?
N35 C41 1.333(10) . ?
N35 C44 1.461(12) . ?
N35 C42 1.471(11) . ?
O31 C53 1.351(10) . ?
O31 C57 1.450(11) . ?
C32 C33 1.494(14) . ?
C34 C35 1.518(13) . ?
C37 C38 1.455(14) . ?
C39 C40 1.532(12) . ?
C42 C43 1.500(15) . ?
C44 C45 1.528(15) . ?
C46 C47 1.372(16) . ?
C46 C50 1.381(15) . ?
C47 C48 1.377(18) . ?
C48 C49 1.381(18) . ?
C49 C50 1.398(17) . ?
C51 C52 1.401(12) . ?
C51 C56 1.410(11) . ?
C52 C53 1.402(13) . ?
C53 C54 1.411(12) . ?
C54 C55 1.412(11) . ?
C55 C56 1.410(11) . ?
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
N1 Mo1 S1 C1 94.5(3) . . . . ?
S4 Mo1 S1 C1 -164.4(3) . . . . ?
S3 Mo1 S1 C1 -11.1(3) . . . . ?
S6 Mo1 S1 C1 -163.2(3) . . . . ?
S2 Mo1 S1 C1 1.1(3) . . . . ?
S5 Mo1 S1 C1 -93.5(3) . . . . ?
N1 Mo1 S2 C1 -91.8(3) . . . . ?
S4 Mo1 S2 C1 21.8(3) . . . . ?
S3 Mo1 S2 C1 170.4(3) . . . . ?
S6 Mo1 S2 C1 167.1(3) . . . . ?
S1 Mo1 S2 C1 -1.1(3) . . . . ?
S5 Mo1 S2 C1 81.0(3) . . . . ?
N1 Mo1 S3 C6 90.3(3) . . . . ?
S4 Mo1 S3 C6 -28.2(3) . . . . ?
S6 Mo1 S3 C6 -0.8(3) . . . . ?
S2 Mo1 S3 C6 -178.5(3) . . . . ?
S1 Mo1 S3 C6 -166.6(3) . . . . ?
S5 Mo1 S3 C6 -86.7(3) . . . . ?
N1 Mo1 S4 C11 177.3(3) . . . . ?
S3 Mo1 S4 C11 -65.2(3) . . . . ?
S6 Mo1 S4 C11 -91.4(3) . . . . ?
S2 Mo1 S4 C11 66.2(3) . . . . ?
S1 Mo1 S4 C11 87.9(3) . . . . ?
S5 Mo1 S4 C11 0.0(3) . . . . ?
N1 Mo1 S5 C11 -17.2(13) . . . . ?
S4 Mo1 S5 C11 0.0(3) . . . . ?
S3 Mo1 S5 C11 143.2(3) . . . . ?
S6 Mo1 S5 C11 75.1(3) . . . . ?
S2 Mo1 S5 C11 -145.1(3) . . . . ?
S1 Mo1 S5 C11 -77.7(3) . . . . ?
N1 Mo1 S6 C6 -96.9(3) . . . . ?
S4 Mo1 S6 C6 162.5(3) . . . . ?
S3 Mo1 S6 C6 0.8(3) . . . . ?
S2 Mo1 S6 C6 4.1(3) . . . . ?
S1 Mo1 S6 C6 161.2(3) . . . . ?
S5 Mo1 S6 C6 92.3(3) . . . . ?
S4 Mo1 N1 N2 -87(4) . . . . ?
S3 Mo1 N1 N2 129(4) . . . . ?
S6 Mo1 N1 N2 -162(4) . . . . ?
S2 Mo1 N1 N2 57(4) . . . . ?
S1 Mo1 N1 N2 -11(4) . . . . ?
S5 Mo1 N1 N2 -71(4) . . . . ?
Mo1 N1 N2 C26 -159(3) . . . . ?
C2 N3 C1 S1 -3.8(10) . . . . ?
C4 N3 C1 S1 172.2(6) . . . . ?
C2 N3 C1 S2 173.9(6) . . . . ?
C4 N3 C1 S2 -10.1(10) . . . . ?
Mo1 S1 C1 N3 176.3(7) . . . . ?
Mo1 S1 C1 S2 -1.6(4) . . . . ?
Mo1 S2 C1 N3 -176.4(6) . . . . ?
Mo1 S2 C1 S1 1.6(4) . . . . ?
C1 N3 C2 C3 93.0(9) . . . . ?
C4 N3 C2 C3 -83.1(9) . . . . ?
C1 N3 C4 C5 91.8(9) . . . . ?
C2 N3 C4 C5 -92.0(9) . . . . ?
C9 N4 C6 S3 179.5(6) . . . . ?
C7 N4 C6 S3 8.6(10) . . . . ?
C9 N4 C6 S6 -2.6(10) . . . . ?
C7 N4 C6 S6 -173.5(6) . . . . ?
Mo1 S3 C6 N4 179.3(6) . . . . ?
Mo1 S3 C6 S6 1.1(4) . . . . ?
Mo1 S6 C6 N4 -179.3(6) . . . . ?
Mo1 S6 C6 S3 -1.1(4) . . . . ?
C6 N4 C7 C8 -147.1(8) . . . . ?
C9 N4 C7 C8 41.9(11) . . . . ?
C6 N4 C9 C10 -90.6(9) . . . . ?
C7 N4 C9 C10 80.3(10) . . . . ?
C14 N5 C11 S5 175.9(6) . . . . ?
C12 N5 C11 S5 -5.3(11) . . . . ?
C14 N5 C11 S4 -3.4(11) . . . . ?
C12 N5 C11 S4 175.4(6) . . . . ?
Mo1 S5 C11 N5 -179.3(7) . . . . ?
Mo1 S5 C11 S4 0.1(4) . . . . ?
Mo1 S4 C11 N5 179.3(7) . . . . ?
Mo1 S4 C11 S5 -0.1(4) . . . . ?
C11 N5 C12 C13 90.4(10) . . . . ?
C14 N5 C12 C13 -90.7(10) . . . . ?
C11 N5 C14 C15 91.2(10) . . . . ?
C12 N5 C14 C15 -87.6(10) . . . . ?
C19 Fe1 C16 C17 -81.3(7) . . . . ?
C20 Fe1 C16 C17 -119.4(8) . . . . ?
C18 Fe1 C16 C17 -37.4(6) . . . . ?
C25 Fe1 C16 C17 -164.3(6) . . . . ?
C24 Fe1 C16 C17 -81(3) . . . . ?
C21 Fe1 C16 C17 119.9(6) . . . . ?
C22 Fe1 C16 C17 80.3(7) . . . . ?
C23 Fe1 C16 C17 45.6(9) . . . . ?
C26 Fe1 C16 C17 159.9(6) . . . . ?
C19 Fe1 C16 C20 38.1(6) . . . . ?
C18 Fe1 C16 C20 82.0(6) . . . . ?
C25 Fe1 C16 C20 -44.9(8) . . . . ?
C17 Fe1 C16 C20 119.4(8) . . . . ?
C24 Fe1 C16 C20 39(3) . . . . ?
C21 Fe1 C16 C20 -120.7(6) . . . . ?
C22 Fe1 C16 C20 -160.4(5) . . . . ?
C23 Fe1 C16 C20 165.0(6) . . . . ?
C26 Fe1 C16 C20 -80.7(6) . . . . ?
C20 C16 C17 C18 0.0(10) . . . . ?
Fe1 C16 C17 C18 59.4(6) . . . . ?
C20 C16 C17 Fe1 -59.4(6) . . . . ?
C19 Fe1 C17 C16 81.3(6) . . . . ?
C20 Fe1 C17 C16 37.4(6) . . . . ?
C18 Fe1 C17 C16 119.6(8) . . . . ?
C25 Fe1 C17 C16 91(2) . . . . ?
C24 Fe1 C17 C16 168.1(5) . . . . ?
C21 Fe1 C17 C16 -74.0(6) . . . . ?
C22 Fe1 C17 C16 -114.0(6) . . . . ?
C23 Fe1 C17 C16 -154.0(5) . . . . ?
C26 Fe1 C17 C16 -36.6(9) . . . . ?
C19 Fe1 C17 C18 -38.4(6) . . . . ?
C20 Fe1 C17 C18 -82.2(6) . . . . ?
C16 Fe1 C17 C18 -119.6(8) . . . . ?
C25 Fe1 C17 C18 -29(2) . . . . ?
C24 Fe1 C17 C18 48.5(8) . . . . ?
C21 Fe1 C17 C18 166.4(6) . . . . ?
C22 Fe1 C17 C18 126.4(6) . . . . ?
C23 Fe1 C17 C18 86.3(6) . . . . ?
C26 Fe1 C17 C18 -156.2(6) . . . . ?
C16 C17 C18 C19 -0.3(10) . . . . ?
Fe1 C17 C18 C19 59.1(6) . . . . ?
C16 C17 C18 Fe1 -59.4(6) . . . . ?
C20 Fe1 C18 C19 -37.6(6) . . . . ?
C16 Fe1 C18 C19 -81.0(6) . . . . ?
C25 Fe1 C18 C19 55.6(8) . . . . ?
C17 Fe1 C18 C19 -117.9(9) . . . . ?
C24 Fe1 C18 C19 93.3(6) . . . . ?
C21 Fe1 C18 C19 -148.5(8) . . . . ?
C22 Fe1 C18 C19 172.2(5) . . . . ?
C23 Fe1 C18 C19 134.5(6) . . . . ?
C26 Fe1 C18 C19 10.8(17) . . . . ?
C19 Fe1 C18 C17 117.9(9) . . . . ?
C20 Fe1 C18 C17 80.4(6) . . . . ?
C16 Fe1 C18 C17 36.9(6) . . . . ?
C25 Fe1 C18 C17 173.5(5) . . . . ?
C24 Fe1 C18 C17 -148.8(6) . . . . ?
C21 Fe1 C18 C17 -30.6(12) . . . . ?
C22 Fe1 C18 C17 -69.9(7) . . . . ?
C23 Fe1 C18 C17 -107.6(6) . . . . ?
C26 Fe1 C18 C17 128.7(13) . . . . ?
C17 C18 C19 C20 0.4(10) . . . . ?
Fe1 C18 C19 C20 60.4(6) . . . . ?
C17 C18 C19 Fe1 -60.0(6) . . . . ?
C16 Fe1 C19 C20 -37.8(5) . . . . ?
C18 Fe1 C19 C20 -119.1(9) . . . . ?
C25 Fe1 C19 C20 100.8(6) . . . . ?
C17 Fe1 C19 C20 -80.9(6) . . . . ?
C24 Fe1 C19 C20 142.3(5) . . . . ?
C21 Fe1 C19 C20 27.6(12) . . . . ?
C22 Fe1 C19 C20 -141.8(11) . . . . ?
C23 Fe1 C19 C20 177.9(5) . . . . ?
C26 Fe1 C19 C20 64.5(7) . . . . ?
C20 Fe1 C19 C18 119.1(9) . . . . ?
C16 Fe1 C19 C18 81.3(7) . . . . ?
C25 Fe1 C19 C18 -140.2(6) . . . . ?
C17 Fe1 C19 C18 38.1(6) . . . . ?
C24 Fe1 C19 C18 -98.7(6) . . . . ?
C21 Fe1 C19 C18 146.7(9) . . . . ?
C22 Fe1 C19 C18 -22.8(15) . . . . ?
C23 Fe1 C19 C18 -63.0(7) . . . . ?
C26 Fe1 C19 C18 -176.4(6) . . . . ?
C18 C19 C20 C16 -0.4(10) . . . . ?
Fe1 C19 C20 C16 60.5(6) . . . . ?
C18 C19 C20 Fe1 -60.9(6) . . . . ?
C17 C16 C20 C19 0.2(10) . . . . ?
Fe1 C16 C20 C19 -59.8(6) . . . . ?
C17 C16 C20 Fe1 60.0(6) . . . . ?
C16 Fe1 C20 C19 118.4(8) . . . . ?
C18 Fe1 C20 C19 37.7(6) . . . . ?
C25 Fe1 C20 C19 -90.2(6) . . . . ?
C17 Fe1 C20 C19 81.3(7) . . . . ?
C24 Fe1 C20 C19 -54.7(7) . . . . ?
C21 Fe1 C20 C19 -168.1(5) . . . . ?
C22 Fe1 C20 C19 157.7(7) . . . . ?
C23 Fe1 C20 C19 -9(2) . . . . ?
C26 Fe1 C20 C19 -130.2(6) . . . . ?
C19 Fe1 C20 C16 -118.4(8) . . . . ?
C18 Fe1 C20 C16 -80.7(6) . . . . ?
C25 Fe1 C20 C16 151.4(5) . . . . ?
C17 Fe1 C20 C16 -37.1(6) . . . . ?
C24 Fe1 C20 C16 -173.1(5) . . . . ?
C21 Fe1 C20 C16 73.5(6) . . . . ?
C22 Fe1 C20 C16 39.3(10) . . . . ?
C23 Fe1 C20 C16 -127.2(18) . . . . ?
C26 Fe1 C20 C16 111.4(6) . . . . ?
C19 Fe1 C21 C22 -175.2(8) . . . . ?
C20 Fe1 C21 C22 -155.2(5) . . . . ?
C16 Fe1 C21 C22 -116.2(5) . . . . ?
C18 Fe1 C21 C22 -55.6(10) . . . . ?
C25 Fe1 C21 C22 105.4(5) . . . . ?
C17 Fe1 C21 C22 -77.4(6) . . . . ?
C24 Fe1 C21 C22 66.6(5) . . . . ?
C23 Fe1 C21 C22 28.7(5) . . . . ?
C26 Fe1 C21 C22 133.2(7) . . . . ?
C19 Fe1 C21 C26 51.6(11) . . . . ?
C20 Fe1 C21 C26 71.5(5) . . . . ?
C16 Fe1 C21 C26 110.6(5) . . . . ?
C18 Fe1 C21 C26 171.2(8) . . . . ?
C25 Fe1 C21 C26 -27.8(4) . . . . ?
C17 Fe1 C21 C26 149.4(5) . . . . ?
C24 Fe1 C21 C26 -66.6(5) . . . . ?
C22 Fe1 C21 C26 -133.2(7) . . . . ?
C23 Fe1 C21 C26 -104.5(5) . . . . ?
C26 C21 C22 C23 1.2(11) . . . . ?
Fe1 C21 C22 C23 -53.0(7) . . . . ?
C26 C21 C22 Fe1 54.3(6) . . . . ?
C19 Fe1 C22 C23 -52.8(14) . . . . ?
C20 Fe1 C22 C23 -176.1(7) . . . . ?
C16 Fe1 C22 C23 -149.2(5) . . . . ?
C18 Fe1 C22 C23 -70.3(6) . . . . ?
C25 Fe1 C22 C23 66.9(5) . . . . ?
C17 Fe1 C22 C23 -108.9(6) . . . . ?
C24 Fe1 C22 C23 28.1(5) . . . . ?
C21 Fe1 C22 C23 133.6(7) . . . . ?
C26 Fe1 C22 C23 104.4(5) . . . . ?
C19 Fe1 C22 C21 173.6(11) . . . . ?
C20 Fe1 C22 C21 50.4(9) . . . . ?
C16 Fe1 C22 C21 77.3(5) . . . . ?
C18 Fe1 C22 C21 156.1(5) . . . . ?
C25 Fe1 C22 C21 -66.7(5) . . . . ?
C17 Fe1 C22 C21 117.6(5) . . . . ?
C24 Fe1 C22 C21 -105.5(5) . . . . ?
C23 Fe1 C22 C21 -133.6(7) . . . . ?
C26 Fe1 C22 C21 -29.2(4) . . . . ?
C27 O1 C23 C22 -176.1(7) . . . . ?
C27 O1 C23 C24 -0.5(11) . . . . ?
C27 O1 C23 Fe1 -91.3(9) . . . . ?
C21 C22 C23 O1 179.7(7) . . . . ?
Fe1 C22 C23 O1 127.4(7) . . . . ?
C21 C22 C23 C24 3.8(12) . . . . ?
Fe1 C22 C23 C24 -48.4(7) . . . . ?
C21 C22 C23 Fe1 52.3(6) . . . . ?
C19 Fe1 C23 O1 55.6(9) . . . . ?
C20 Fe1 C23 O1 63(2) . . . . ?
C16 Fe1 C23 O1 -52.3(11) . . . . ?
C18 Fe1 C23 O1 18.9(9) . . . . ?
C25 Fe1 C23 O1 147.6(8) . . . . ?
C17 Fe1 C23 O1 -22.7(9) . . . . ?
C24 Fe1 C23 O1 117.6(10) . . . . ?
C21 Fe1 C23 O1 -136.2(8) . . . . ?
C22 Fe1 C23 O1 -106.9(9) . . . . ?
C26 Fe1 C23 O1 -174.4(8) . . . . ?
C19 Fe1 C23 C22 162.4(5) . . . . ?
C20 Fe1 C23 C22 169.8(17) . . . . ?
C16 Fe1 C23 C22 54.6(8) . . . . ?
C18 Fe1 C23 C22 125.8(6) . . . . ?
C25 Fe1 C23 C22 -105.5(5) . . . . ?
C17 Fe1 C23 C22 84.1(6) . . . . ?
C24 Fe1 C23 C22 -135.5(7) . . . . ?
C21 Fe1 C23 C22 -29.3(5) . . . . ?
C26 Fe1 C23 C22 -67.5(5) . . . . ?
C19 Fe1 C23 C24 -62.1(6) . . . . ?
C20 Fe1 C23 C24 -55(2) . . . . ?
C16 Fe1 C23 C24 -169.9(6) . . . . ?
C18 Fe1 C23 C24 -98.7(6) . . . . ?
C25 Fe1 C23 C24 30.0(5) . . . . ?
C17 Fe1 C23 C24 -140.3(6) . . . . ?
C21 Fe1 C23 C24 106.2(5) . . . . ?
C22 Fe1 C23 C24 135.5(7) . . . . ?
C26 Fe1 C23 C24 68.0(5) . . . . ?
O1 C23 C24 C25 -179.4(7) . . . . ?
C22 C23 C24 C25 -3.9(12) . . . . ?
Fe1 C23 C24 C25 -52.8(6) . . . . ?
O1 C23 C24 Fe1 -126.6(8) . . . . ?
C22 C23 C24 Fe1 48.9(7) . . . . ?
C19 Fe1 C24 C23 135.0(5) . . . . ?
C20 Fe1 C24 C23 168.0(5) . . . . ?
C16 Fe1 C24 C23 134(3) . . . . ?
C18 Fe1 C24 C23 93.0(6) . . . . ?
C25 Fe1 C24 C23 -132.7(7) . . . . ?
C17 Fe1 C24 C23 62.8(7) . . . . ?
C21 Fe1 C24 C23 -65.8(5) . . . . ?
C22 Fe1 C24 C23 -27.6(5) . . . . ?
C26 Fe1 C24 C23 -103.7(5) . . . . ?
C19 Fe1 C24 C25 -92.4(6) . . . . ?
C20 Fe1 C24 C25 -59.3(7) . . . . ?
C16 Fe1 C24 C25 -93(3) . . . . ?
C18 Fe1 C24 C25 -134.3(5) . . . . ?
C17 Fe1 C24 C25 -164.6(6) . . . . ?
C21 Fe1 C24 C25 66.9(5) . . . . ?
C22 Fe1 C24 C25 105.1(5) . . . . ?
C23 Fe1 C24 C25 132.7(7) . . . . ?
C26 Fe1 C24 C25 29.0(5) . . . . ?
C23 C24 C25 C26 -1.1(11) . . . . ?
Fe1 C24 C25 C26 -54.9(7) . . . . ?
C23 C24 C25 Fe1 53.7(7) . . . . ?
C19 Fe1 C25 C26 -128.9(5) . . . . ?
C20 Fe1 C25 C26 -87.4(5) . . . . ?
C16 Fe1 C25 C26 -59.1(7) . . . . ?
C18 Fe1 C25 C26 -162.1(5) . . . . ?
C17 Fe1 C25 C26 -138(2) . . . . ?
C24 Fe1 C25 C26 133.2(7) . . . . ?
C21 Fe1 C25 C26 28.1(4) . . . . ?
C22 Fe1 C25 C26 66.3(5) . . . . ?
C23 Fe1 C25 C26 103.6(5) . . . . ?
C19 Fe1 C25 C24 98.0(5) . . . . ?
C20 Fe1 C25 C24 139.5(5) . . . . ?
C16 Fe1 C25 C24 167.7(5) . . . . ?
C18 Fe1 C25 C24 64.8(7) . . . . ?
C17 Fe1 C25 C24 89(2) . . . . ?
C21 Fe1 C25 C24 -105.1(5) . . . . ?
C22 Fe1 C25 C24 -66.9(5) . . . . ?
C23 Fe1 C25 C24 -29.5(5) . . . . ?
C26 Fe1 C25 C24 -133.2(7) . . . . ?
N1 N2 C26 C25 -11.9(11) . . . . ?
N1 N2 C26 C21 161.2(7) . . . . ?
N1 N2 C26 Fe1 78.1(9) . . . . ?
C24 C25 C26 N2 179.1(7) . . . . ?
Fe1 C25 C26 N2 125.9(7) . . . . ?
C24 C25 C26 C21 6.0(11) . . . . ?
Fe1 C25 C26 C21 -47.2(6) . . . . ?
C24 C25 C26 Fe1 53.2(6) . . . . ?
C22 C21 C26 N2 -179.8(7) . . . . ?
Fe1 C21 C26 N2 -126.7(6) . . . . ?
C22 C21 C26 C25 -6.1(11) . . . . ?
Fe1 C21 C26 C25 47.0(6) . . . . ?
C22 C21 C26 Fe1 -53.1(6) . . . . ?
C19 Fe1 C26 N2 -51.8(9) . . . . ?
C20 Fe1 C26 N2 -15.4(8) . . . . ?
C16 Fe1 C26 N2 24.9(8) . . . . ?
C18 Fe1 C26 N2 -60.2(17) . . . . ?
C25 Fe1 C26 N2 -118.0(9) . . . . ?
C17 Fe1 C26 N2 49.1(11) . . . . ?
C24 Fe1 C26 N2 -147.8(8) . . . . ?
C21 Fe1 C26 N2 106.6(9) . . . . ?
C22 Fe1 C26 N2 136.0(8) . . . . ?
C23 Fe1 C26 N2 173.7(8) . . . . ?
C19 Fe1 C26 C25 66.2(6) . . . . ?
C20 Fe1 C26 C25 102.6(5) . . . . ?
C16 Fe1 C26 C25 142.9(5) . . . . ?
C18 Fe1 C26 C25 57.8(15) . . . . ?
C17 Fe1 C26 C25 167.2(6) . . . . ?
C24 Fe1 C26 C25 -29.8(5) . . . . ?
C21 Fe1 C26 C25 -135.4(7) . . . . ?
C22 Fe1 C26 C25 -105.9(5) . . . . ?
C23 Fe1 C26 C25 -68.3(5) . . . . ?
C19 Fe1 C26 C21 -158.5(5) . . . . ?
C20 Fe1 C26 C21 -122.0(5) . . . . ?
C16 Fe1 C26 C21 -81.7(5) . . . . ?
C18 Fe1 C26 C21 -166.8(13) . . . . ?
C25 Fe1 C26 C21 135.4(7) . . . . ?
C17 Fe1 C26 C21 -57.5(8) . . . . ?
C24 Fe1 C26 C21 105.6(5) . . . . ?
C22 Fe1 C26 C21 29.4(5) . . . . ?
C23 Fe1 C26 C21 67.1(5) . . . . ?
N31 Mo31 S31 C31 -95.4(4) . . . . ?
S36 Mo31 S31 C31 160.7(3) . . . . ?
S34 Mo31 S31 C31 162.2(3) . . . . ?
S32 Mo31 S31 C31 -2.7(3) . . . . ?
S33 Mo31 S31 C31 4.4(3) . . . . ?
S35 Mo31 S31 C31 90.0(3) . . . . ?
N31 Mo31 S32 C31 91.4(4) . . . . ?
S36 Mo31 S32 C31 -22.7(3) . . . . ?
S34 Mo31 S32 C31 -165.3(3) . . . . ?
S31 Mo31 S32 C31 2.7(3) . . . . ?
S33 Mo31 S32 C31 -172.7(3) . . . . ?
S35 Mo31 S32 C31 -80.9(3) . . . . ?
N31 Mo31 S33 C36 -92.3(3) . . . . ?
S36 Mo31 S33 C36 27.1(3) . . . . ?
S34 Mo31 S33 C36 2.2(3) . . . . ?
S32 Mo31 S33 C36 177.2(3) . . . . ?
S31 Mo31 S33 C36 170.4(3) . . . . ?
S35 Mo31 S33 C36 87.5(3) . . . . ?
N31 Mo31 S34 C36 92.1(3) . . . . ?
S36 Mo31 S34 C36 -165.8(3) . . . . ?
S32 Mo31 S34 C36 -9.8(3) . . . . ?
S31 Mo31 S34 C36 -167.4(3) . . . . ?
S33 Mo31 S34 C36 -2.3(3) . . . . ?
S35 Mo31 S34 C36 -95.6(3) . . . . ?
N31 Mo31 S35 C41 33.0(15) . . . . ?
S36 Mo31 S35 C41 -2.0(3) . . . . ?
S34 Mo31 S35 C41 -76.9(3) . . . . ?
S32 Mo31 S35 C41 142.3(3) . . . . ?
S31 Mo31 S35 C41 74.2(3) . . . . ?
S33 Mo31 S35 C41 -145.0(3) . . . . ?
N31 Mo31 S36 C41 -173.2(4) . . . . ?
S34 Mo31 S36 C41 93.6(3) . . . . ?
S32 Mo31 S36 C41 -62.9(3) . . . . ?
S31 Mo31 S36 C41 -87.2(3) . . . . ?
S33 Mo31 S36 C41 69.7(3) . . . . ?
S35 Mo31 S36 C41 2.0(3) . . . . ?
S36 Mo31 N31 N32 103(3) . . . . ?
S34 Mo31 N31 N32 178(100) . . . . ?
S32 Mo31 N31 N32 -40(3) . . . . ?
S31 Mo31 N31 N32 28(3) . . . . ?
S33 Mo31 N31 N32 -113(3) . . . . ?
S35 Mo31 N31 N32 69(4) . . . . ?
Mo31 N31 N32 C56 151(3) . . . . ?
C34 N33 C31 S31 179.4(6) . . . . ?
C32 N33 C31 S31 3.4(12) . . . . ?
C34 N33 C31 S32 1.0(11) . . . . ?
C32 N33 C31 S32 -175.0(7) . . . . ?
Mo31 S31 C31 N33 -174.7(7) . . . . ?
Mo31 S31 C31 S32 3.9(4) . . . . ?
Mo31 S32 C31 N33 174.7(7) . . . . ?
Mo31 S32 C31 S31 -3.9(4) . . . . ?
C31 N33 C32 C33 -96.9(11) . . . . ?
C34 N33 C32 C33 87.1(12) . . . . ?
C31 N33 C34 C35 -86.1(10) . . . . ?
C32 N33 C34 C35 90.1(10) . . . . ?
C39 N34 C36 S34 -1.0(11) . . . . ?
C37 N34 C36 S34 172.6(6) . . . . ?
C39 N34 C36 S33 178.5(6) . . . . ?
C37 N34 C36 S33 -7.9(11) . . . . ?
Mo31 S34 C36 N34 -177.1(7) . . . . ?
Mo31 S34 C36 S33 3.3(4) . . . . ?
Mo31 S33 C36 N34 177.1(7) . . . . ?
Mo31 S33 C36 S34 -3.3(4) . . . . ?
C36 N34 C37 C38 116.1(11) . . . . ?
C39 N34 C37 C38 -70.1(12) . . . . ?
C36 N34 C39 C40 86.4(10) . . . . ?
C37 N34 C39 C40 -87.4(9) . . . . ?
C44 N35 C41 S35 178.2(7) . . . . ?
C42 N35 C41 S35 1.7(12) . . . . ?
C44 N35 C41 S36 -0.6(12) . . . . ?
C42 N35 C41 S36 -177.1(7) . . . . ?
Mo31 S35 C41 N35 -175.9(7) . . . . ?
Mo31 S35 C41 S36 3.0(4) . . . . ?
Mo31 S36 C41 N35 175.8(7) . . . . ?
Mo31 S36 C41 S35 -3.1(4) . . . . ?
C41 N35 C42 C43 -90.7(11) . . . . ?
C44 N35 C42 C43 92.6(11) . . . . ?
C41 N35 C44 C45 -93.0(11) . . . . ?
C42 N35 C44 C45 83.7(10) . . . . ?
C50 Fe31 C46 C47 120.3(10) . . . . ?
C49 Fe31 C46 C47 81.2(8) . . . . ?
C48 Fe31 C46 C47 37.6(7) . . . . ?
C55 Fe31 C46 C47 165.6(7) . . . . ?
C54 Fe31 C46 C47 92(3) . . . . ?
C51 Fe31 C46 C47 -117.5(7) . . . . ?
C52 Fe31 C46 C47 -78.1(8) . . . . ?
C53 Fe31 C46 C47 -43.3(11) . . . . ?
C56 Fe31 C46 C47 -157.6(7) . . . . ?
C49 Fe31 C46 C50 -39.0(7) . . . . ?
C48 Fe31 C46 C50 -82.7(8) . . . . ?
C47 Fe31 C46 C50 -120.3(10) . . . . ?
C55 Fe31 C46 C50 45.3(10) . . . . ?
C54 Fe31 C46 C50 -29(3) . . . . ?
C51 Fe31 C46 C50 122.2(7) . . . . ?
C52 Fe31 C46 C50 161.6(7) . . . . ?
C53 Fe31 C46 C50 -163.6(8) . . . . ?
C56 Fe31 C46 C50 82.1(7) . . . . ?
C50 C46 C47 C48 -1.0(12) . . . . ?
Fe31 C46 C47 C48 -59.5(7) . . . . ?
C50 C46 C47 Fe31 58.5(7) . . . . ?
C50 Fe31 C47 C46 -36.9(7) . . . . ?
C49 Fe31 C47 C46 -81.0(8) . . . . ?
C48 Fe31 C47 C46 -118.6(10) . . . . ?
C55 Fe31 C47 C46 -79(3) . . . . ?
C54 Fe31 C47 C46 -166.0(6) . . . . ?
C51 Fe31 C47 C46 76.6(7) . . . . ?
C52 Fe31 C47 C46 116.4(7) . . . . ?
C53 Fe31 C47 C46 156.2(6) . . . . ?
C56 Fe31 C47 C46 39.4(10) . . . . ?
C50 Fe31 C47 C48 81.7(8) . . . . ?
C49 Fe31 C47 C48 37.6(8) . . . . ?
C46 Fe31 C47 C48 118.6(10) . . . . ?
C55 Fe31 C47 C48 39(3) . . . . ?
C54 Fe31 C47 C48 -47.4(10) . . . . ?
C51 Fe31 C47 C48 -164.8(8) . . . . ?
C52 Fe31 C47 C48 -125.0(8) . . . . ?
C53 Fe31 C47 C48 -85.2(8) . . . . ?
C56 Fe31 C47 C48 158.0(9) . . . . ?
C46 C47 C48 C49 -0.1(12) . . . . ?
Fe31 C47 C48 C49 -60.2(8) . . . . ?
C46 C47 C48 Fe31 60.1(7) . . . . ?
C50 Fe31 C48 C47 -80.7(8) . . . . ?
C49 Fe31 C48 C47 -119.0(11) . . . . ?
C46 Fe31 C48 C47 -37.3(7) . . . . ?
C55 Fe31 C48 C47 -171.7(6) . . . . ?
C54 Fe31 C48 C47 150.3(7) . . . . ?
C51 Fe31 C48 C47 32.3(14) . . . . ?
C52 Fe31 C48 C47 70.8(8) . . . . ?
C53 Fe31 C48 C47 109.3(8) . . . . ?
C56 Fe31 C48 C47 -122(2) . . . . ?
C50 Fe31 C48 C49 38.3(7) . . . . ?
C46 Fe31 C48 C49 81.7(8) . . . . ?
C47 Fe31 C48 C49 119.0(11) . . . . ?
C55 Fe31 C48 C49 -52.7(10) . . . . ?
C54 Fe31 C48 C49 -90.7(8) . . . . ?
C51 Fe31 C48 C49 151.2(10) . . . . ?
C52 Fe31 C48 C49 -170.2(7) . . . . ?
C53 Fe31 C48 C49 -131.7(8) . . . . ?
C56 Fe31 C48 C49 -3(2) . . . . ?
C47 C48 C49 C50 1.2(12) . . . . ?
Fe31 C48 C49 C50 -59.9(7) . . . . ?
C47 C48 C49 Fe31 61.1(8) . . . . ?
C50 Fe31 C49 C48 -118.2(10) . . . . ?
C46 Fe31 C49 C48 -79.9(8) . . . . ?
C47 Fe31 C49 C48 -37.2(8) . . . . ?
C55 Fe31 C49 C48 143.1(8) . . . . ?
C54 Fe31 C49 C48 101.8(8) . . . . ?
C51 Fe31 C49 C48 -143.2(12) . . . . ?
C52 Fe31 C49 C48 26.1(17) . . . . ?
C53 Fe31 C49 C48 66.0(9) . . . . ?
C56 Fe31 C49 C48 179.1(8) . . . . ?
C48 Fe31 C49 C50 118.2(10) . . . . ?
C46 Fe31 C49 C50 38.3(7) . . . . ?
C47 Fe31 C49 C50 81.0(7) . . . . ?
C55 Fe31 C49 C50 -98.7(7) . . . . ?
C54 Fe31 C49 C50 -140.0(7) . . . . ?
C51 Fe31 C49 C50 -25.0(16) . . . . ?
C52 Fe31 C49 C50 144.2(12) . . . . ?
C53 Fe31 C49 C50 -175.9(6) . . . . ?
C56 Fe31 C49 C50 -62.7(8) . . . . ?
C47 C46 C50 C49 1.7(11) . . . . ?
Fe31 C46 C50 C49 61.3(7) . . . . ?
C47 C46 C50 Fe31 -59.6(7) . . . . ?
C48 C49 C50 C46 -1.8(12) . . . . ?
Fe31 C49 C50 C46 -62.2(7) . . . . ?
C48 C49 C50 Fe31 60.4(7) . . . . ?
C49 Fe31 C50 C46 117.0(10) . . . . ?
C48 Fe31 C50 C46 79.2(8) . . . . ?
C47 Fe31 C50 C46 36.3(7) . . . . ?
C55 Fe31 C50 C46 -150.5(7) . . . . ?
C54 Fe31 C50 C46 174.2(6) . . . . ?
C51 Fe31 C50 C46 -73.0(8) . . . . ?
C52 Fe31 C50 C46 -38.2(12) . . . . ?
C53 Fe31 C50 C46 132.9(18) . . . . ?
C56 Fe31 C50 C46 -110.3(7) . . . . ?
C48 Fe31 C50 C49 -37.7(8) . . . . ?
C46 Fe31 C50 C49 -117.0(10) . . . . ?
C47 Fe31 C50 C49 -80.7(8) . . . . ?
C55 Fe31 C50 C49 92.5(8) . . . . ?
C54 Fe31 C50 C49 57.3(9) . . . . ?
C51 Fe31 C50 C49 170.1(7) . . . . ?
C52 Fe31 C50 C49 -155.1(9) . . . . ?
C53 Fe31 C50 C49 16(2) . . . . ?
C56 Fe31 C50 C49 132.8(8) . . . . ?
C50 Fe31 C51 C52 156.0(6) . . . . ?
C49 Fe31 C51 C52 174.5(11) . . . . ?
C48 Fe31 C51 C52 55.8(11) . . . . ?
C46 Fe31 C51 C52 117.2(6) . . . . ?
C47 Fe31 C51 C52 78.2(6) . . . . ?
C55 Fe31 C51 C52 -105.9(5) . . . . ?
C54 Fe31 C51 C52 -67.2(5) . . . . ?
C53 Fe31 C51 C52 -29.5(5) . . . . ?
C56 Fe31 C51 C52 -133.9(7) . . . . ?
C50 Fe31 C51 C56 -70.1(6) . . . . ?
C49 Fe31 C51 C56 -51.6(13) . . . . ?
C48 Fe31 C51 C56 -170.3(9) . . . . ?
C46 Fe31 C51 C56 -108.9(6) . . . . ?
C47 Fe31 C51 C56 -147.9(6) . . . . ?
C55 Fe31 C51 C56 28.0(5) . . . . ?
C54 Fe31 C51 C56 66.7(5) . . . . ?
C52 Fe31 C51 C56 133.9(7) . . . . ?
C53 Fe31 C51 C56 104.4(5) . . . . ?
C56 C51 C52 C53 0.4(12) . . . . ?
Fe31 C51 C52 C53 54.6(7) . . . . ?
C56 C51 C52 Fe31 -54.2(7) . . . . ?
C50 Fe31 C52 C51 -50.8(10) . . . . ?
C49 Fe31 C52 C51 -174.1(12) . . . . ?
C48 Fe31 C52 C51 -154.6(6) . . . . ?
C46 Fe31 C52 C51 -77.1(6) . . . . ?
C47 Fe31 C52 C51 -116.5(6) . . . . ?
C55 Fe31 C52 C51 66.1(5) . . . . ?
C54 Fe31 C52 C51 104.5(5) . . . . ?
C53 Fe31 C52 C51 132.1(7) . . . . ?
C56 Fe31 C52 C51 28.7(5) . . . . ?
C50 Fe31 C52 C53 177.1(8) . . . . ?
C49 Fe31 C52 C53 53.8(14) . . . . ?
C48 Fe31 C52 C53 73.3(7) . . . . ?
C46 Fe31 C52 C53 150.7(6) . . . . ?
C47 Fe31 C52 C53 111.3(6) . . . . ?
C55 Fe31 C52 C53 -66.0(5) . . . . ?
C54 Fe31 C52 C53 -27.6(5) . . . . ?
C51 Fe31 C52 C53 -132.1(7) . . . . ?
C56 Fe31 C52 C53 -103.5(5) . . . . ?
C57 O31 C53 C52 174.5(8) . . . . ?
C57 O31 C53 C54 0.0(12) . . . . ?
C57 O31 C53 Fe31 90.7(10) . . . . ?
C51 C52 C53 O31 179.0(7) . . . . ?
Fe31 C52 C53 O31 -127.6(7) . . . . ?
C51 C52 C53 C54 -6.1(12) . . . . ?
Fe31 C52 C53 C54 47.3(7) . . . . ?
C51 C52 C53 Fe31 -53.4(7) . . . . ?
C50 Fe31 C53 O31 -67(2) . . . . ?
C49 Fe31 C53 O31 -54.4(11) . . . . ?
C48 Fe31 C53 O31 -17.1(11) . . . . ?
C46 Fe31 C53 O31 52.1(13) . . . . ?
C47 Fe31 C53 O31 23.9(11) . . . . ?
C55 Fe31 C53 O31 -147.7(10) . . . . ?
C54 Fe31 C53 O31 -117.9(11) . . . . ?
C51 Fe31 C53 O31 136.1(9) . . . . ?
C52 Fe31 C53 O31 106.1(10) . . . . ?
C56 Fe31 C53 O31 174.0(9) . . . . ?
C50 Fe31 C53 C52 -173.6(17) . . . . ?
C49 Fe31 C53 C52 -160.5(7) . . . . ?
C48 Fe31 C53 C52 -123.2(7) . . . . ?
C46 Fe31 C53 C52 -54.0(9) . . . . ?
C47 Fe31 C53 C52 -82.2(7) . . . . ?
C55 Fe31 C53 C52 106.2(5) . . . . ?
C54 Fe31 C53 C52 136.0(7) . . . . ?
C51 Fe31 C53 C52 30.0(5) . . . . ?
C56 Fe31 C53 C52 67.9(5) . . . . ?
C50 Fe31 C53 C54 50(2) . . . . ?
C49 Fe31 C53 C54 63.5(8) . . . . ?
C48 Fe31 C53 C54 100.8(7) . . . . ?
C46 Fe31 C53 C54 170.0(7) . . . . ?
C47 Fe31 C53 C54 141.8(6) . . . . ?
C55 Fe31 C53 C54 -29.8(5) . . . . ?
C51 Fe31 C53 C54 -106.0(5) . . . . ?
C52 Fe31 C53 C54 -136.0(7) . . . . ?
C56 Fe31 C53 C54 -68.1(5) . . . . ?
O31 C53 C54 C55 180.0(7) . . . . ?
C52 C53 C54 C55 5.6(12) . . . . ?
Fe31 C53 C54 C55 53.3(7) . . . . ?
O31 C53 C54 Fe31 126.7(8) . . . . ?
C52 C53 C54 Fe31 -47.7(7) . . . . ?
C50 Fe31 C54 C53 -167.5(6) . . . . ?
C49 Fe31 C54 C53 -133.2(7) . . . . ?
C48 Fe31 C54 C53 -91.8(7) . . . . ?
C46 Fe31 C54 C53 -143(3) . . . . ?
C47 Fe31 C54 C53 -62.3(8) . . . . ?
C55 Fe31 C54 C53 132.8(7) . . . . ?
C51 Fe31 C54 C53 65.4(5) . . . . ?
C52 Fe31 C54 C53 27.4(5) . . . . ?
C56 Fe31 C54 C53 103.2(5) . . . . ?
C50 Fe31 C54 C55 59.7(7) . . . . ?
C49 Fe31 C54 C55 94.0(7) . . . . ?
C48 Fe31 C54 C55 135.4(7) . . . . ?
C46 Fe31 C54 C55 84(3) . . . . ?
C47 Fe31 C54 C55 164.9(6) . . . . ?
C51 Fe31 C54 C55 -67.4(5) . . . . ?
C52 Fe31 C54 C55 -105.5(5) . . . . ?
C53 Fe31 C54 C55 -132.8(7) . . . . ?
C56 Fe31 C54 C55 -29.7(5) . . . . ?
C53 C54 C55 C56 0.7(12) . . . . ?
Fe31 C54 C55 C56 55.4(7) . . . . ?
C53 C54 C55 Fe31 -54.7(7) . . . . ?
C50 Fe31 C55 C56 89.5(6) . . . . ?
C49 Fe31 C55 C56 131.2(7) . . . . ?
C48 Fe31 C55 C56 162.8(7) . . . . ?
C46 Fe31 C55 C56 61.3(7) . . . . ?
C47 Fe31 C55 C56 130(3) . . . . ?
C54 Fe31 C55 C56 -132.1(7) . . . . ?
C51 Fe31 C55 C56 -27.9(5) . . . . ?
C52 Fe31 C55 C56 -65.7(5) . . . . ?
C53 Fe31 C55 C56 -102.8(5) . . . . ?
C50 Fe31 C55 C54 -138.5(6) . . . . ?
C49 Fe31 C55 C54 -96.7(7) . . . . ?
C48 Fe31 C55 C54 -65.1(8) . . . . ?
C46 Fe31 C55 C54 -166.6(6) . . . . ?
C47 Fe31 C55 C54 -98(3) . . . . ?
C51 Fe31 C55 C54 104.1(5) . . . . ?
C52 Fe31 C55 C54 66.4(5) . . . . ?
C53 Fe31 C55 C54 29.3(5) . . . . ?
C56 Fe31 C55 C54 132.1(7) . . . . ?
N31 N32 C56 C55 4.8(12) . . . . ?
N31 N32 C56 C51 -169.8(7) . . . . ?
N31 N32 C56 Fe31 -85.4(10) . . . . ?
C54 C55 C56 N32 179.1(7) . . . . ?
Fe31 C55 C56 N32 -127.0(8) . . . . ?
C54 C55 C56 C51 -6.3(11) . . . . ?
Fe31 C55 C56 C51 47.6(6) . . . . ?
C54 C55 C56 Fe31 -53.9(7) . . . . ?
C52 C51 C56 N32 -179.2(7) . . . . ?
Fe31 C51 C56 N32 127.6(7) . . . . ?
C52 C51 C56 C55 5.8(12) . . . . ?
Fe31 C51 C56 C55 -47.4(6) . . . . ?
C52 C51 C56 Fe31 53.2(7) . . . . ?
C50 Fe31 C56 N32 16.4(9) . . . . ?
C49 Fe31 C56 N32 52.5(10) . . . . ?
C48 Fe31 C56 N32 55(2) . . . . ?
C46 Fe31 C56 N32 -23.8(9) . . . . ?
C47 Fe31 C56 N32 -49.4(11) . . . . ?
C55 Fe31 C56 N32 117.2(10) . . . . ?
C54 Fe31 C56 N32 147.4(9) . . . . ?
C51 Fe31 C56 N32 -107.6(10) . . . . ?
C52 Fe31 C56 N32 -136.5(9) . . . . ?
C53 Fe31 C56 N32 -174.3(8) . . . . ?
C50 Fe31 C56 C55 -100.8(6) . . . . ?
C49 Fe31 C56 C55 -64.7(7) . . . . ?
C48 Fe31 C56 C55 -62(2) . . . . ?
C46 Fe31 C56 C55 -141.0(5) . . . . ?
C47 Fe31 C56 C55 -166.5(6) . . . . ?
C54 Fe31 C56 C55 30.2(5) . . . . ?
C51 Fe31 C56 C55 135.2(7) . . . . ?
C52 Fe31 C56 C55 106.3(5) . . . . ?
C53 Fe31 C56 C55 68.5(5) . . . . ?
C50 Fe31 C56 C51 124.0(6) . . . . ?
C49 Fe31 C56 C51 160.1(6) . . . . ?
C48 Fe31 C56 C51 162.5(18) . . . . ?
C46 Fe31 C56 C51 83.8(6) . . . . ?
C47 Fe31 C56 C51 58.2(8) . . . . ?
C55 Fe31 C56 C51 -135.2(7) . . . . ?
C54 Fe31 C56 C51 -105.0(5) . . . . ?
C52 Fe31 C56 C51 -28.9(5) . . . . ?
C53 Fe31 C56 C51 -66.7(5) . . . . ?
