# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MoOS3FeCl2_20150420_3
_database_code_depnum_ccdc_archive 'CCDC 1428973'
_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C49 H42 Cl6 Fe2 Mo O P2 S3'
_chemical_formula_moiety         'C49 H42 Cl6 Fe2 Mo O P2 S3'
_chemical_formula_weight         1225.35
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.0488(9)
_cell_length_b                   11.3558(8)
_cell_length_c                   21.8846(15)
_cell_angle_alpha                72.640(5)
_cell_angle_beta                 82.078(7)
_cell_angle_gamma                79.764(6)
_cell_volume                     2568.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6301
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1236.00
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.767

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            85274
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         3.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             11765
_reflns_number_gt                10007
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.2006
_refine_ls_wR_factor_gt          0.1929
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11765
_refine_ls_number_parameters     577
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1128P)²+11.9318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.86
_refine_diff_density_min         -1.75
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.19658(4) 0.69531(4) 0.25838(2) 0.02998(13) Uani 1 2 d . . .
Fe1 Fe 0.29528(7) 0.88332(7) 0.15736(4) 0.03481(19) Uani 1 2 d . . .
Fe2 Fe 0.44095(6) 0.57577(7) 0.26601(3) 0.02756(17) Uani 1 2 d . . .
Cl1 Cl 0.25686(13) 1.08465(13) 0.15266(7) 0.0423(3) Uani 1 2 d . . .
Cl2 Cl 0.42680(13) 0.84669(13) 0.07685(7) 0.0413(3) Uani 1 2 d . . .
Cl3 Cl 0.58255(14) 0.54983(18) 0.18770(8) 0.0550(4) Uani 1 2 d . . .
Cl4 Cl 0.51975(15) 0.49073(13) 0.35924(7) 0.0464(3) Uani 1 2 d . . .
Cl5 Cl -0.27790(18) 0.72679(14) 0.35119(9) 0.0584(4) Uani 1 2 d . . .
Cl6 Cl -0.1306(3) 0.4802(2) 0.37828(15) 0.0944(8) Uani 1 2 d . . .
S1 S 0.11780(12) 0.79479(13) 0.16433(6) 0.0377(3) Uani 1 2 d . . .
S2 S 0.36843(11) 0.78265(11) 0.25838(6) 0.0301(2) Uani 1 2 d . . .
S3 S 0.26825(13) 0.49388(12) 0.26320(6) 0.0359(3) Uani 1 2 d . . .
P1 P -0.23932(10) 1.03875(10) 0.42963(5) 0.0199(2) Uani 1 2 d . . .
P2 P -0.13734(11) 1.27393(12) 0.06350(6) 0.0293(3) Uani 1 2 d . . .
O1 O 0.0837(4) 0.7057(5) 0.3276(2) 0.0618(15) Uani 1 2 d . . .
C1 C -0.2169(4) 0.8791(4) 0.4775(2) 0.0237(8) Uani 1 2 d . . .
C2 C -0.3035(4) 0.8392(5) 0.5292(2) 0.0295(9) Uani 1 2 d . . .
C3 C -0.2889(5) 0.7159(5) 0.5662(3) 0.0365(11) Uani 1 2 d . . .
C4 C -0.1883(6) 0.6341(5) 0.5528(3) 0.0428(13) Uani 1 2 d . . .
C5 C -0.1024(6) 0.6735(5) 0.5028(3) 0.0437(13) Uani 1 2 d . . .
C6 C -0.1152(5) 0.7966(5) 0.4644(3) 0.0335(10) Uani 1 2 d . . .
C7 C -0.2795(4) 1.1349(4) 0.4834(2) 0.0234(8) Uani 1 2 d . . .
C8 C -0.2070(5) 1.1133(5) 0.5343(2) 0.0309(10) Uani 1 2 d . . .
C9 C -0.2323(5) 1.1906(5) 0.5743(2) 0.0367(11) Uani 1 2 d . . .
C10 C -0.3284(6) 1.2876(5) 0.5641(3) 0.0426(13) Uani 1 2 d . . .
C11 C -0.4010(6) 1.3072(5) 0.5142(3) 0.0429(13) Uani 1 2 d . . .
C12 C -0.3770(5) 1.2322(4) 0.4731(2) 0.0319(10) Uani 1 2 d . . .
C13 C -0.3582(4) 1.0651(4) 0.3766(2) 0.0218(8) Uani 1 2 d . . .
C14 C -0.4356(4) 0.9781(5) 0.3824(2) 0.0272(9) Uani 1 2 d . . .
C15 C -0.5232(4) 1.0011(5) 0.3389(3) 0.0350(11) Uani 1 2 d . . .
C16 C -0.5332(4) 1.1123(6) 0.2898(3) 0.0372(12) Uani 1 2 d . . .
C17 C -0.4588(5) 1.2000(5) 0.2845(3) 0.0350(11) Uani 1 2 d . . .
C18 C -0.3703(4) 1.1774(4) 0.3277(2) 0.0288(9) Uani 1 2 d . . .
C19 C -0.1006(4) 1.0768(4) 0.3799(2) 0.0240(8) Uani 1 2 d . . .
C20 C -0.0324(4) 1.1605(5) 0.3897(2) 0.0297(9) Uani 1 2 d . . .
C21 C 0.0734(5) 1.1880(6) 0.3498(3) 0.0419(13) Uani 1 2 d . . .
C22 C 0.1109(5) 1.1313(6) 0.3007(3) 0.0429(13) Uani 1 2 d . . .
C23 C 0.0431(5) 1.0483(6) 0.2903(3) 0.0394(12) Uani 1 2 d . . .
C24 C -0.0645(4) 1.0215(5) 0.3301(2) 0.0322(10) Uani 1 2 d . . .
C25 C -0.2189(5) 1.1480(5) 0.1090(3) 0.0385(12) Uani 1 2 d . . .
C26 C -0.1617(8) 1.0573(7) 0.1598(3) 0.0571(18) Uani 1 2 d . . .
C27 C -0.2246(9) 0.9612(8) 0.1979(3) 0.069(2) Uani 1 2 d . . .
C28 C -0.3433(8) 0.9565(8) 0.1852(4) 0.068(2) Uani 1 2 d . . .
C29 C -0.3981(6) 1.0438(7) 0.1361(5) 0.069(3) Uani 1 2 d . . .
C30 C -0.3371(5) 1.1414(6) 0.0962(4) 0.0466(15) Uani 1 2 d . . .
C31 C -0.0096(4) 1.2257(5) 0.0124(2) 0.0301(9) Uani 1 2 d . . .
C32 C 0.0582(7) 1.1078(6) 0.0307(3) 0.0510(15) Uani 1 2 d . . .
C33 C 0.1652(7) 1.0799(8) -0.0058(4) 0.065(2) Uani 1 2 d . . .
C34 C 0.2060(6) 1.1660(7) -0.0594(3) 0.0542(17) Uani 1 2 d . . .
C35 C 0.1370(6) 1.2825(6) -0.0794(3) 0.0456(14) Uani 1 2 d . . .
C36 C 0.0288(5) 1.3126(5) -0.0431(3) 0.0357(11) Uani 1 2 d . . .
C37 C -0.2391(4) 1.3961(5) 0.0147(2) 0.0307(10) Uani 1 2 d . . .
C38 C -0.2786(5) 1.3751(6) -0.0394(3) 0.0378(12) Uani 1 2 d . . .
C39 C -0.3558(5) 1.4671(7) -0.0775(3) 0.0452(14) Uani 1 2 d . . .
C40 C -0.3923(5) 1.5809(7) -0.0642(3) 0.0483(15) Uani 1 2 d . . .
C41 C -0.3548(5) 1.6012(6) -0.0107(3) 0.0443(13) Uani 1 2 d . . .
C42 C -0.2787(4) 1.5085(5) 0.0286(3) 0.0350(11) Uani 1 2 d . . .
C43 C -0.0808(4) 1.3282(5) 0.1219(2) 0.0300(9) Uani 1 2 d . . .
C44 C 0.0398(4) 1.3514(5) 0.1165(2) 0.0306(10) Uani 1 2 d . . .
C45 C 0.0772(5) 1.3966(5) 0.1622(2) 0.0353(11) Uani 1 2 d . . .
C46 C -0.0032(5) 1.4169(6) 0.2124(3) 0.0404(12) Uani 1 2 d . . .
C47 C -0.1232(5) 1.3917(6) 0.2187(3) 0.0422(13) Uani 1 2 d . . .
C48 C -0.1624(5) 1.3463(6) 0.1736(3) 0.0399(12) Uani 1 2 d . . .
C49 C -0.1920(8) 0.6101(7) 0.3198(5) 0.068(2) Uani 1 2 d . . .
H1 H -0.37199 0.89629 0.5389 0.0355 Uiso 1 2 calc R . .
H2 H -0.34863 0.68787 0.60075 0.0437 Uiso 1 2 calc R . .
H3 H -0.17835 0.54978 0.57847 0.0513 Uiso 1 2 calc R . .
H4 H -0.03309 0.61614 0.49416 0.0525 Uiso 1 2 calc R . .
H5 H -0.05508 0.82357 0.42986 0.0402 Uiso 1 2 calc R . .
H6 H -0.14088 1.04606 0.54133 0.0370 Uiso 1 2 calc R . .
H7 H -0.18316 1.17656 0.60888 0.0440 Uiso 1 2 calc R . .
H8 H -0.34495 1.34109 0.59129 0.0511 Uiso 1 2 calc R . .
H9 H -0.46836 1.37318 0.50807 0.0515 Uiso 1 2 calc R . .
H10 H -0.42619 1.24697 0.43846 0.0383 Uiso 1 2 calc R . .
H11 H -0.31845 1.23796 0.32402 0.0346 Uiso 1 2 calc R . .
H12 H -0.46753 1.27631 0.25123 0.0420 Uiso 1 2 calc R . .
H13 H -0.59224 1.12759 0.25957 0.0446 Uiso 1 2 calc R . .
H14 H -0.57594 0.94133 0.34264 0.0420 Uiso 1 2 calc R . .
H15 H -0.42876 0.90256 0.41624 0.0327 Uiso 1 2 calc R . .
H16 H -0.05833 1.19835 0.42354 0.0357 Uiso 1 2 calc R . .
H17 H 0.12031 1.24542 0.3559 0.0502 Uiso 1 2 calc R . .
H18 H 0.18423 1.1497 0.27381 0.0515 Uiso 1 2 calc R . .
H19 H 0.06961 1.0103 0.25658 0.0472 Uiso 1 2 calc R . .
H20 H -0.11281 0.96598 0.32327 0.0387 Uiso 1 2 calc R . .
H21 H -0.24428 1.32786 0.17802 0.0479 Uiso 1 2 calc R . .
H22 H -0.17866 1.40544 0.25389 0.0506 Uiso 1 2 calc R . .
H23 H 0.02318 1.44855 0.24313 0.0484 Uiso 1 2 calc R . .
H24 H 0.15954 1.41348 0.15848 0.0423 Uiso 1 2 calc R . .
H25 H 0.09639 1.33651 0.08181 0.0368 Uiso 1 2 calc R . .
H26 H -0.37547 1.20126 0.06126 0.0560 Uiso 1 2 calc R . .
H27 H -0.47949 1.03898 0.1286 0.0832 Uiso 1 2 calc R . .
H28 H -0.38651 0.89121 0.21133 0.0817 Uiso 1 2 calc R . .
H29 H -0.18679 0.89928 0.23229 0.0825 Uiso 1 2 calc R . .
H30 H -0.08062 1.06157 0.16809 0.0685 Uiso 1 2 calc R . .
H31 H 0.03114 1.04695 0.06792 0.0613 Uiso 1 2 calc R . .
H32 H 0.21165 0.99901 0.00651 0.0785 Uiso 1 2 calc R . .
H33 H 0.28182 1.14598 -0.0829 0.0650 Uiso 1 2 calc R . .
H34 H 0.16333 1.34149 -0.11764 0.0547 Uiso 1 2 calc R . .
H35 H -0.01883 1.39265 -0.05636 0.0428 Uiso 1 2 calc R . .
H36 H -0.25182 1.29803 -0.04915 0.0453 Uiso 1 2 calc R . .
H37 H -0.38463 1.45282 -0.11321 0.0542 Uiso 1 2 calc R . .
H38 H -0.4433 1.64526 -0.09188 0.0579 Uiso 1 2 calc R . .
H39 H -0.38144 1.67858 -0.00125 0.0532 Uiso 1 2 calc R . .
H40 H -0.25328 1.52194 0.06544 0.0420 Uiso 1 2 calc R . .
H41A H -0.24546 0.58341 0.29521 0.0814 Uiso 1 2 calc R . .
H42B H -0.12355 0.64506 0.2895 0.0814 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mo1 Fe1 2.8251(9) yes . .
Mo1 Fe2 2.8012(8) yes . .
Mo1 S1 2.2421(13) yes . .
Mo1 S2 2.2931(15) yes . .
Mo1 S3 2.2596(14) yes . .
Mo1 O1 1.843(5) yes . .
Fe1 Cl1 2.2236(17) yes . .
Fe1 Cl2 2.2149(17) yes . .
Fe1 S1 2.3251(17) yes . .
Fe1 S2 2.3460(15) yes . .
Fe2 Cl3 2.2068(18) yes . .
Fe2 Cl4 2.2065(16) yes . .
Fe2 S2 2.3071(14) yes . .
Fe2 S3 2.2818(17) yes . .
Cl5 C49 1.745(9) yes . .
Cl6 C49 1.741(8) yes . .
P1 C1 1.796(4) yes . .
P1 C7 1.795(5) yes . .
P1 C13 1.798(5) yes . .
P1 C19 1.793(4) yes . .
P2 C25 1.792(6) yes . .
P2 C31 1.788(5) yes . .
P2 C37 1.796(5) yes . .
P2 C43 1.797(6) yes . .
C1 C2 1.395(6) yes . .
C1 C6 1.386(6) yes . .
C2 C3 1.386(7) yes . .
C3 C4 1.375(8) yes . .
C4 C5 1.368(8) yes . .
C5 C6 1.394(7) yes . .
C7 C8 1.397(7) yes . .
C7 C12 1.388(6) yes . .
C8 C9 1.387(9) yes . .
C9 C10 1.376(8) yes . .
C10 C11 1.385(9) yes . .
C11 C12 1.385(9) yes . .
C13 C14 1.386(7) yes . .
C13 C18 1.398(6) yes . .
C14 C15 1.388(8) yes . .
C15 C16 1.391(7) yes . .
C16 C17 1.370(9) yes . .
C17 C18 1.392(8) yes . .
C19 C20 1.392(8) yes . .
C19 C24 1.393(8) yes . .
C20 C21 1.383(7) yes . .
C21 C22 1.392(9) yes . .
C22 C23 1.387(10) yes . .
C23 C24 1.397(7) yes . .
C25 C26 1.405(8) yes . .
C25 C30 1.393(9) yes . .
C26 C27 1.391(11) yes . .
C27 C28 1.390(14) yes . .
C28 C29 1.354(11) yes . .
C29 C30 1.404(10) yes . .
C31 C32 1.386(8) yes . .
C31 C36 1.386(7) yes . .
C32 C33 1.376(10) yes . .
C33 C34 1.363(10) yes . .
C34 C35 1.382(9) yes . .
C35 C36 1.390(8) yes . .
C37 C38 1.411(9) yes . .
C37 C42 1.382(9) yes . .
C38 C39 1.369(7) yes . .
C39 C40 1.387(11) yes . .
C40 C41 1.386(10) yes . .
C41 C42 1.379(7) yes . .
C43 C44 1.387(7) yes . .
C43 C48 1.387(7) yes . .
C44 C45 1.391(9) yes . .
C45 C46 1.362(8) yes . .
C46 C47 1.386(9) yes . .
C47 C48 1.389(10) yes . .
C2 H1 0.950 no . .
C3 H2 0.950 no . .
C4 H3 0.950 no . .
C5 H4 0.950 no . .
C6 H5 0.950 no . .
C8 H6 0.950 no . .
C9 H7 0.950 no . .
C10 H8 0.950 no . .
C11 H9 0.950 no . .
C12 H10 0.950 no . .
C14 H15 0.950 no . .
C15 H14 0.950 no . .
C16 H13 0.950 no . .
C17 H12 0.950 no . .
C18 H11 0.950 no . .
C20 H16 0.950 no . .
C21 H17 0.950 no . .
C22 H18 0.950 no . .
C23 H19 0.950 no . .
C24 H20 0.950 no . .
C26 H30 0.950 no . .
C27 H29 0.950 no . .
C28 H28 0.950 no . .
C29 H27 0.950 no . .
C30 H26 0.950 no . .
C32 H31 0.950 no . .
C33 H32 0.950 no . .
C34 H33 0.950 no . .
C35 H34 0.950 no . .
C36 H35 0.950 no . .
C38 H36 0.950 no . .
C39 H37 0.950 no . .
C40 H38 0.950 no . .
C41 H39 0.950 no . .
C42 H40 0.950 no . .
C44 H25 0.950 no . .
C45 H24 0.950 no . .
C46 H23 0.950 no . .
C47 H22 0.950 no . .
C48 H21 0.950 no . .
C49 H41A 0.990 no . .
C49 H42B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Fe1 Mo1 Fe2 85.34(2) yes . . .
Fe1 Mo1 S1 53.12(4) yes . . .
Fe1 Mo1 S2 53.34(4) yes . . .
Fe1 Mo1 S3 118.49(4) yes . . .
Fe1 Mo1 O1 130.95(16) yes . . .
Fe2 Mo1 S1 122.46(4) yes . . .
Fe2 Mo1 S2 52.72(3) yes . . .
Fe2 Mo1 S3 52.27(4) yes . . .
Fe2 Mo1 O1 125.40(15) yes . . .
S1 Mo1 S2 106.41(5) yes . . .
S1 Mo1 S3 110.50(6) yes . . .
S1 Mo1 O1 112.12(15) yes . . .
S2 Mo1 S3 104.97(5) yes . . .
S2 Mo1 O1 112.07(19) yes . . .
S3 Mo1 O1 110.48(16) yes . . .
Mo1 Fe1 Cl1 123.51(5) yes . . .
Mo1 Fe1 Cl2 124.09(5) yes . . .
Mo1 Fe1 S1 50.48(3) yes . . .
Mo1 Fe1 S2 51.64(4) yes . . .
Cl1 Fe1 Cl2 112.33(6) yes . . .
Cl1 Fe1 S1 113.35(6) yes . . .
Cl1 Fe1 S2 105.19(7) yes . . .
Cl2 Fe1 S1 110.44(7) yes . . .
Cl2 Fe1 S2 112.96(5) yes . . .
S1 Fe1 S2 102.06(5) yes . . .
Mo1 Fe2 Cl3 129.08(5) yes . . .
Mo1 Fe2 Cl4 121.55(5) yes . . .
Mo1 Fe2 S2 52.26(4) yes . . .
Mo1 Fe2 S3 51.56(4) yes . . .
Cl3 Fe2 Cl4 109.37(6) yes . . .
Cl3 Fe2 S2 113.10(6) yes . . .
Cl3 Fe2 S3 111.51(7) yes . . .
Cl4 Fe2 S2 108.00(6) yes . . .
Cl4 Fe2 S3 110.92(6) yes . . .
S2 Fe2 S3 103.80(5) yes . . .
Mo1 S1 Fe1 76.40(5) yes . . .
Mo1 S2 Fe1 75.02(5) yes . . .
Mo1 S2 Fe2 75.03(5) yes . . .
Fe1 S2 Fe2 110.08(7) yes . . .
Mo1 S3 Fe2 76.17(5) yes . . .
C1 P1 C7 107.8(2) yes . . .
C1 P1 C13 111.0(2) yes . . .
C1 P1 C19 110.19(19) yes . . .
C7 P1 C13 110.8(2) yes . . .
C7 P1 C19 110.2(2) yes . . .
C13 P1 C19 106.9(2) yes . . .
C25 P2 C31 112.5(3) yes . . .
C25 P2 C37 110.5(2) yes . . .
C25 P2 C43 105.6(3) yes . . .
C31 P2 C37 108.5(2) yes . . .
C31 P2 C43 109.1(2) yes . . .
C37 P2 C43 110.7(3) yes . . .
P1 C1 C2 118.7(3) yes . . .
P1 C1 C6 121.2(3) yes . . .
C2 C1 C6 120.1(4) yes . . .
C1 C2 C3 119.7(4) yes . . .
C2 C3 C4 120.1(5) yes . . .
C3 C4 C5 120.3(5) yes . . .
C4 C5 C6 120.9(5) yes . . .
C1 C6 C5 118.9(5) yes . . .
P1 C7 C8 118.6(3) yes . . .
P1 C7 C12 120.8(4) yes . . .
C8 C7 C12 120.6(5) yes . . .
C7 C8 C9 119.5(4) yes . . .
C8 C9 C10 120.1(5) yes . . .
C9 C10 C11 120.0(6) yes . . .
C10 C11 C12 121.1(5) yes . . .
C7 C12 C11 118.7(5) yes . . .
P1 C13 C14 122.3(3) yes . . .
P1 C13 C18 117.8(4) yes . . .
C14 C13 C18 119.8(4) yes . . .
C13 C14 C15 120.1(4) yes . . .
C14 C15 C16 119.6(5) yes . . .
C15 C16 C17 120.7(5) yes . . .
C16 C17 C18 120.1(5) yes . . .
C13 C18 C17 119.7(5) yes . . .
P1 C19 C20 121.4(4) yes . . .
P1 C19 C24 117.6(4) yes . . .
C20 C19 C24 121.0(4) yes . . .
C19 C20 C21 119.5(5) yes . . .
C20 C21 C22 119.7(6) yes . . .
C21 C22 C23 121.2(5) yes . . .
C22 C23 C24 119.1(6) yes . . .
C19 C24 C23 119.5(6) yes . . .
P2 C25 C26 118.0(5) yes . . .
P2 C25 C30 121.4(4) yes . . .
C26 C25 C30 120.5(6) yes . . .
C25 C26 C27 119.5(8) yes . . .
C26 C27 C28 119.5(7) yes . . .
C27 C28 C29 120.9(7) yes . . .
C28 C29 C30 121.3(7) yes . . .
C25 C30 C29 118.3(6) yes . . .
P2 C31 C32 121.1(4) yes . . .
P2 C31 C36 118.7(4) yes . . .
C32 C31 C36 119.8(5) yes . . .
C31 C32 C33 119.3(5) yes . . .
C32 C33 C34 121.3(7) yes . . .
C33 C34 C35 120.0(6) yes . . .
C34 C35 C36 119.5(5) yes . . .
C31 C36 C35 120.0(5) yes . . .
P2 C37 C38 118.2(4) yes . . .
P2 C37 C42 121.8(4) yes . . .
C38 C37 C42 120.0(4) yes . . .
C37 C38 C39 119.3(6) yes . . .
C38 C39 C40 120.4(6) yes . . .
C39 C40 C41 120.4(5) yes . . .
C40 C41 C42 119.7(6) yes . . .
C37 C42 C41 120.3(6) yes . . .
P2 C43 C44 122.0(4) yes . . .
P2 C43 C48 117.7(4) yes . . .
C44 C43 C48 120.3(6) yes . . .
C43 C44 C45 119.4(5) yes . . .
C44 C45 C46 120.6(5) yes . . .
C45 C46 C47 120.3(6) yes . . .
C46 C47 C48 120.1(5) yes . . .
C43 C48 C47 119.3(5) yes . . .
Cl5 C49 Cl6 113.5(6) yes . . .
C1 C2 H1 120.164 no . . .
C3 C2 H1 120.167 no . . .
C2 C3 H2 119.960 no . . .
C4 C3 H2 119.970 no . . .
C3 C4 H3 119.839 no . . .
C5 C4 H3 119.828 no . . .
C4 C5 H4 119.569 no . . .
C6 C5 H4 119.575 no . . .
C1 C6 H5 120.534 no . . .
C5 C6 H5 120.528 no . . .
C7 C8 H6 120.233 no . . .
C9 C8 H6 120.223 no . . .
C8 C9 H7 119.938 no . . .
C10 C9 H7 119.945 no . . .
C9 C10 H8 120.005 no . . .
C11 C10 H8 120.007 no . . .
C10 C11 H9 119.484 no . . .
C12 C11 H9 119.463 no . . .
C7 C12 H10 120.664 no . . .
C11 C12 H10 120.663 no . . .
C13 C14 H15 119.956 no . . .
C15 C14 H15 119.963 no . . .
C14 C15 H14 120.184 no . . .
C16 C15 H14 120.177 no . . .
C15 C16 H13 119.664 no . . .
C17 C16 H13 119.669 no . . .
C16 C17 H12 119.965 no . . .
C18 C17 H12 119.982 no . . .
C13 C18 H11 120.139 no . . .
C17 C18 H11 120.149 no . . .
C19 C20 H16 120.278 no . . .
C21 C20 H16 120.269 no . . .
C20 C21 H17 120.139 no . . .
C22 C21 H17 120.118 no . . .
C21 C22 H18 119.381 no . . .
C23 C22 H18 119.372 no . . .
C22 C23 H19 120.463 no . . .
C24 C23 H19 120.467 no . . .
C19 C24 H20 120.238 no . . .
C23 C24 H20 120.247 no . . .
C25 C26 H30 120.240 no . . .
C27 C26 H30 120.250 no . . .
C26 C27 H29 120.243 no . . .
C28 C27 H29 120.243 no . . .
C27 C28 H28 119.561 no . . .
C29 C28 H28 119.560 no . . .
C28 C29 H27 119.337 no . . .
C30 C29 H27 119.342 no . . .
C25 C30 H26 120.866 no . . .
C29 C30 H26 120.866 no . . .
C31 C32 H31 120.362 no . . .
C33 C32 H31 120.358 no . . .
C32 C33 H32 119.352 no . . .
C34 C33 H32 119.341 no . . .
C33 C34 H33 119.993 no . . .
C35 C34 H33 119.990 no . . .
C34 C35 H34 120.255 no . . .
C36 C35 H34 120.248 no . . .
C31 C36 H35 120.012 no . . .
C35 C36 H35 120.013 no . . .
C37 C38 H36 120.365 no . . .
C39 C38 H36 120.378 no . . .
C38 C39 H37 119.783 no . . .
C40 C39 H37 119.788 no . . .
C39 C40 H38 119.808 no . . .
C41 C40 H38 119.832 no . . .
C40 C41 H39 120.151 no . . .
C42 C41 H39 120.157 no . . .
C37 C42 H40 119.879 no . . .
C41 C42 H40 119.871 no . . .
C43 C44 H25 120.319 no . . .
C45 C44 H25 120.327 no . . .
C44 C45 H24 119.711 no . . .
C46 C45 H24 119.729 no . . .
C45 C46 H23 119.853 no . . .
C47 C46 H23 119.856 no . . .
C46 C47 H22 119.952 no . . .
C48 C47 H22 119.943 no . . .
C43 C48 H21 120.337 no . . .
C47 C48 H21 120.350 no . . .
Cl5 C49 H41A 108.869 no . . .
Cl5 C49 H42B 108.877 no . . .
Cl6 C49 H41A 108.872 no . . .
Cl6 C49 H42B 108.870 no . . .
H41A C49 H42B 107.715 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Fe1 Mo1 Fe2 Cl3 -44.31(5) no . . . .
Fe1 Mo1 Fe2 Cl4 135.35(4) no . . . .
Fe1 Mo1 Fe2 S2 46.30(2) no . . . .
Fe1 Mo1 Fe2 S3 -131.93(3) no . . . .
Fe2 Mo1 Fe1 Cl1 -128.74(4) no . . . .
Fe2 Mo1 Fe1 Cl2 47.92(4) no . . . .
Fe2 Mo1 Fe1 S1 137.25(3) no . . . .
Fe2 Mo1 Fe1 S2 -45.81(2) no . . . .
Fe1 Mo1 S1 Fe1 -0.00(2) no . . . .
S1 Mo1 Fe1 Cl1 94.01(6) no . . . .
S1 Mo1 Fe1 Cl2 -89.33(7) no . . . .
S1 Mo1 Fe1 S1 0.00(5) no . . . .
S1 Mo1 Fe1 S2 176.93(5) no . . . .
Fe1 Mo1 S2 Fe1 0.00(2) no . . . .
Fe1 Mo1 S2 Fe2 -116.07(5) no . . . .
S2 Mo1 Fe1 Cl1 -82.92(6) no . . . .
S2 Mo1 Fe1 Cl2 93.73(6) no . . . .
S2 Mo1 Fe1 S1 -176.93(5) no . . . .
S2 Mo1 Fe1 S2 0.00(4) no . . . .
Fe1 Mo1 S3 Fe2 57.54(5) no . . . .
S3 Mo1 Fe1 Cl1 -170.77(5) no . . . .
S3 Mo1 Fe1 Cl2 5.89(7) no . . . .
S3 Mo1 Fe1 S1 95.22(5) no . . . .
S3 Mo1 Fe1 S2 -87.84(5) no . . . .
O1 Mo1 Fe1 Cl1 5.6(2) no . . . .
O1 Mo1 Fe1 Cl2 -177.7(2) no . . . .
O1 Mo1 Fe1 S1 -88.4(2) no . . . .
O1 Mo1 Fe1 S2 88.5(2) no . . . .
Fe2 Mo1 S1 Fe1 -53.30(6) no . . . .
S1 Mo1 Fe2 Cl3 -4.26(8) no . . . .
S1 Mo1 Fe2 Cl4 175.40(6) no . . . .
S1 Mo1 Fe2 S2 86.35(6) no . . . .
S1 Mo1 Fe2 S3 -91.87(6) no . . . .
Fe2 Mo1 S2 Fe1 116.07(5) no . . . .
Fe2 Mo1 S2 Fe2 0.000(16) no . . . .
S2 Mo1 Fe2 Cl3 -90.61(6) no . . . .
S2 Mo1 Fe2 Cl4 89.05(6) no . . . .
S2 Mo1 Fe2 S2 -0.00(4) no . . . .
S2 Mo1 Fe2 S3 -178.23(5) no . . . .
Fe2 Mo1 S3 Fe2 -0.000(17) no . . . .
S3 Mo1 Fe2 Cl3 87.62(6) no . . . .
S3 Mo1 Fe2 Cl4 -92.73(5) no . . . .
S3 Mo1 Fe2 S2 178.23(5) no . . . .
S3 Mo1 Fe2 S3 0.00(4) no . . . .
O1 Mo1 Fe2 Cl3 177.2(2) no . . . .
O1 Mo1 Fe2 Cl4 -3.1(2) no . . . .
O1 Mo1 Fe2 S2 -92.2(2) no . . . .
O1 Mo1 Fe2 S3 89.6(2) no . . . .
S1 Mo1 S2 Fe1 -2.56(5) no . . . .
S1 Mo1 S2 Fe2 -118.63(5) no . . . .
S2 Mo1 S1 Fe1 2.56(5) no . . . .
S1 Mo1 S3 Fe2 115.80(5) no . . . .
S3 Mo1 S1 Fe1 -110.87(5) no . . . .
O1 Mo1 S1 Fe1 125.4(2) no . . . .
S2 Mo1 S3 Fe2 1.46(5) no . . . .
S3 Mo1 S2 Fe1 114.62(4) no . . . .
S3 Mo1 S2 Fe2 -1.45(5) no . . . .
O1 Mo1 S2 Fe1 -125.44(15) no . . . .
O1 Mo1 S2 Fe2 118.49(15) no . . . .
O1 Mo1 S3 Fe2 -119.54(19) no . . . .
Mo1 Fe1 S1 Mo1 0.000(12) no . . . .
Mo1 Fe1 S2 Mo1 -0.000(13) no . . . .
Mo1 Fe1 S2 Fe2 67.51(5) no . . . .
Cl1 Fe1 S1 Mo1 -115.05(6) no . . . .
Cl1 Fe1 S2 Mo1 120.97(5) no . . . .
Cl1 Fe1 S2 Fe2 -171.52(5) no . . . .
Cl2 Fe1 S1 Mo1 117.90(5) no . . . .
Cl2 Fe1 S2 Mo1 -116.16(6) no . . . .
Cl2 Fe1 S2 Fe2 -48.66(8) no . . . .
S1 Fe1 S2 Mo1 2.42(5) no . . . .
S1 Fe1 S2 Fe2 69.92(6) no . . . .
S2 Fe1 S1 Mo1 -2.46(5) no . . . .
Mo1 Fe2 S2 Mo1 -0.000(11) no . . . .
Mo1 Fe2 S2 Fe1 -67.50(5) no . . . .
Mo1 Fe2 S3 Mo1 -0.000(11) no . . . .
Cl3 Fe2 S2 Mo1 122.44(6) no . . . .
Cl3 Fe2 S2 Fe1 54.94(8) no . . . .
Cl3 Fe2 S3 Mo1 -123.52(6) no . . . .
Cl4 Fe2 S2 Mo1 -116.37(6) no . . . .
Cl4 Fe2 S2 Fe1 176.13(6) no . . . .
Cl4 Fe2 S3 Mo1 114.31(6) no . . . .
S2 Fe2 S3 Mo1 -1.44(5) no . . . .
S3 Fe2 S2 Mo1 1.43(5) no . . . .
S3 Fe2 S2 Fe1 -66.07(6) no . . . .
C1 P1 C7 C8 48.8(4) no . . . .
C1 P1 C7 C12 -134.0(3) no . . . .
C7 P1 C1 C2 45.7(4) no . . . .
C7 P1 C1 C6 -133.5(4) no . . . .
C1 P1 C13 C14 11.4(4) no . . . .
C1 P1 C13 C18 -167.8(3) no . . . .
C13 P1 C1 C2 -75.8(4) no . . . .
C13 P1 C1 C6 105.0(4) no . . . .
C1 P1 C19 C20 -112.5(3) no . . . .
C1 P1 C19 C24 68.8(3) no . . . .
C19 P1 C1 C2 166.0(3) no . . . .
C19 P1 C1 C6 -13.2(5) no . . . .
C7 P1 C13 C14 -108.3(3) no . . . .
C7 P1 C13 C18 72.5(3) no . . . .
C13 P1 C7 C8 170.4(3) no . . . .
C13 P1 C7 C12 -12.4(4) no . . . .
C7 P1 C19 C20 6.3(3) no . . . .
C7 P1 C19 C24 -172.4(2) no . . . .
C19 P1 C7 C8 -71.5(3) no . . . .
C19 P1 C7 C12 105.7(3) no . . . .
C13 P1 C19 C20 126.9(3) no . . . .
C13 P1 C19 C24 -51.9(3) no . . . .
C19 P1 C13 C14 131.6(3) no . . . .
C19 P1 C13 C18 -47.6(4) no . . . .
C25 P2 C31 C32 -33.6(5) no . . . .
C25 P2 C31 C36 153.0(4) no . . . .
C31 P2 C25 C26 72.2(5) no . . . .
C31 P2 C25 C30 -109.8(4) no . . . .
C25 P2 C37 C38 -72.0(4) no . . . .
C25 P2 C37 C42 108.1(4) no . . . .
C37 P2 C25 C26 -166.4(4) no . . . .
C37 P2 C25 C30 11.6(5) no . . . .
C25 P2 C43 C44 133.5(3) no . . . .
C25 P2 C43 C48 -46.3(4) no . . . .
C43 P2 C25 C26 -46.7(5) no . . . .
C43 P2 C25 C30 131.3(4) no . . . .
C31 P2 C37 C38 51.7(4) no . . . .
C31 P2 C37 C42 -128.2(3) no . . . .
C37 P2 C31 C32 -156.1(4) no . . . .
C37 P2 C31 C36 30.4(5) no . . . .
C31 P2 C43 C44 12.3(4) no . . . .
C31 P2 C43 C48 -167.5(3) no . . . .
C43 P2 C31 C32 83.3(5) no . . . .
C43 P2 C31 C36 -90.2(4) no . . . .
C37 P2 C43 C44 -107.0(3) no . . . .
C37 P2 C43 C48 73.2(3) no . . . .
C43 P2 C37 C38 171.4(3) no . . . .
C43 P2 C37 C42 -8.5(4) no . . . .
P1 C1 C2 C3 179.0(3) no . . . .
P1 C1 C6 C5 -179.6(4) no . . . .
C2 C1 C6 C5 1.2(8) no . . . .
C6 C1 C2 C3 -1.8(8) no . . . .
C1 C2 C3 C4 1.4(9) no . . . .
C2 C3 C4 C5 -0.4(10) no . . . .
C3 C4 C5 C6 -0.2(11) no . . . .
C4 C5 C6 C1 -0.2(10) no . . . .
P1 C7 C8 C9 176.6(3) no . . . .
P1 C7 C12 C11 -177.2(3) no . . . .
C8 C7 C12 C11 -0.1(7) no . . . .
C12 C7 C8 C9 -0.6(7) no . . . .
C7 C8 C9 C10 0.2(7) no . . . .
C8 C9 C10 C11 0.8(8) no . . . .
C9 C10 C11 C12 -1.5(8) no . . . .
C10 C11 C12 C7 1.1(8) no . . . .
P1 C13 C14 C15 -177.8(3) no . . . .
P1 C13 C18 C17 178.1(3) no . . . .
C14 C13 C18 C17 -1.1(7) no . . . .
C18 C13 C14 C15 1.4(7) no . . . .
C13 C14 C15 C16 -0.4(7) no . . . .
C14 C15 C16 C17 -1.0(8) no . . . .
C15 C16 C17 C18 1.3(8) no . . . .
C16 C17 C18 C13 -0.2(7) no . . . .
P1 C19 C20 C21 -179.4(3) no . . . .
P1 C19 C24 C23 -179.8(3) no . . . .
C20 C19 C24 C23 1.4(6) no . . . .
C24 C19 C20 C21 -0.7(6) no . . . .
C19 C20 C21 C22 -0.4(7) no . . . .
C20 C21 C22 C23 0.8(7) no . . . .
C21 C22 C23 C24 -0.1(7) no . . . .
C22 C23 C24 C19 -1.0(7) no . . . .
P2 C25 C26 C27 177.2(4) no . . . .
P2 C25 C30 C29 -176.4(4) no . . . .
C26 C25 C30 C29 1.5(10) no . . . .
C30 C25 C26 C27 -0.8(10) no . . . .
C25 C26 C27 C28 -0.2(11) no . . . .
C26 C27 C28 C29 0.3(13) no . . . .
C27 C28 C29 C30 0.4(14) no . . . .
C28 C29 C30 C25 -1.3(13) no . . . .
P2 C31 C32 C33 -171.5(4) no . . . .
P2 C31 C36 C35 171.8(4) no . . . .
C32 C31 C36 C35 -1.8(9) no . . . .
C36 C31 C32 C33 1.9(10) no . . . .
C31 C32 C33 C34 0.2(12) no . . . .
C32 C33 C34 C35 -2.6(13) no . . . .
C33 C34 C35 C36 2.7(12) no . . . .
C34 C35 C36 C31 -0.5(10) no . . . .
P2 C37 C38 C39 -179.8(3) no . . . .
P2 C37 C42 C41 178.7(3) no . . . .
C38 C37 C42 C41 -1.2(7) no . . . .
C42 C37 C38 C39 0.1(7) no . . . .
C37 C38 C39 C40 1.7(7) no . . . .
C38 C39 C40 C41 -2.5(8) no . . . .
C39 C40 C41 C42 1.4(8) no . . . .
C40 C41 C42 C37 0.5(8) no . . . .
P2 C43 C44 C45 178.2(3) no . . . .
P2 C43 C48 C47 -178.1(3) no . . . .
C44 C43 C48 C47 2.1(7) no . . . .
C48 C43 C44 C45 -2.0(7) no . . . .
C43 C44 C45 C46 0.7(7) no . . . .
C44 C45 C46 C47 0.6(7) no . . . .
C45 C46 C47 C48 -0.5(8) no . . . .
C46 C47 C48 C43 -0.8(8) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C4 2.766(6) no . .
C1 C8 3.276(8) no . .
C1 C14 3.234(7) no . .
C1 C24 3.495(6) no . .
C2 C5 2.760(7) no . .
C2 C7 3.253(7) no . .
C2 C8 3.500(8) no . .
C2 C14 3.519(7) no . .
C3 C6 2.777(7) no . .
C6 C19 3.187(6) no . .
C6 C24 3.324(6) no . .
C7 C10 2.766(8) no . .
C7 C18 3.555(7) no . .
C7 C20 3.181(6) no . .
C8 C11 2.765(7) no . .
C8 C19 3.539(7) no . .
C8 C20 3.419(7) no . .
C9 C12 2.788(8) no . .
C12 C13 3.197(8) no . .
C12 C18 3.407(8) no . .
C13 C16 2.771(7) no . .
C13 C24 3.260(6) no . .
C14 C17 2.777(6) no . .
C15 C18 2.777(8) no . .
C18 C19 3.231(6) no . .
C18 C24 3.524(6) no . .
C19 C22 2.758(6) no . .
C20 C23 2.798(9) no . .
C21 C24 2.788(9) no . .
C25 C28 2.768(10) no . .
C25 C32 3.323(9) no . .
C25 C38 3.552(7) no . .
C25 C48 3.177(10) no . .
C26 C29 2.771(12) no . .
C26 C31 3.585(8) no . .
C26 C32 3.443(9) no . .
C26 C43 3.194(10) no . .
C26 C48 3.382(11) no . .
C27 C30 2.797(9) no . .
C30 C37 3.198(8) no . .
C30 C38 3.412(8) no . .
C31 C34 2.763(8) no . .
C31 C38 3.314(7) no . .
C31 C44 3.175(9) no . .
C32 C35 2.770(8) no . .
C33 C36 2.749(9) no . .
C36 C37 3.154(7) no . .
C36 C38 3.338(7) no . .
C37 C40 2.761(7) no . .
C37 C48 3.549(8) no . .
C38 C41 2.781(10) no . .
C39 C42 2.770(9) no . .
C42 C43 3.207(7) no . .
C42 C48 3.450(7) no . .
C43 C46 2.763(9) no . .
C44 C47 2.768(7) no . .
C45 C48 2.770(8) no . .
Cl1 C22 3.558(6) no . .
Cl1 C23 3.530(5) no . .
Cl1 C44 3.473(5) no . .
Cl2 C38 3.574(7) no . 2_575
Cl3 C47 3.473(6) no . 1_645
Cl3 C48 3.354(6) no . 1_645
Cl4 C11 3.544(5) no . 1_645
Cl4 C12 3.370(5) no . 1_645
Cl4 C49 3.579(9) no . 1_655
Cl5 C6 3.594(7) no . .
Cl5 C14 3.273(5) no . .
Cl6 C20 3.544(6) no . 1_545
O1 C9 3.444(9) no . 2_576
O1 C49 3.451(11) no . .
C6 Cl5 3.594(7) no . .
C9 O1 3.444(9) no . 2_576
C11 Cl4 3.544(5) no . 1_465
C12 Cl4 3.370(5) no . 1_465
C14 Cl5 3.273(5) no . .
C16 C28 3.541(11) no . .
C20 Cl6 3.544(6) no . 1_565
C21 C46 3.432(7) no . .
C22 Cl1 3.558(6) no . .
C22 C45 3.587(7) no . .
C22 C46 3.365(8) no . .
C23 Cl1 3.530(5) no . .
C28 C16 3.541(11) no . .
C28 C34 3.494(12) no . 2_575
C29 C34 3.552(12) no . 2_575
C34 C28 3.494(12) no . 2_575
C34 C29 3.552(12) no . 2_575
C35 C42 3.563(10) no . 2_585
C38 Cl2 3.574(7) no . 2_575
C39 C41 3.582(8) no . 2_485
C41 C39 3.582(8) no . 2_485
C42 C35 3.563(10) no . 2_585
C44 Cl1 3.473(5) no . .
C45 C22 3.587(7) no . .
C46 C21 3.432(7) no . .
C46 C22 3.365(8) no . .
C47 Cl3 3.473(6) no . 1_465
C48 Cl3 3.354(6) no . 1_465
C49 Cl4 3.579(9) no . 1_455
C49 O1 3.451(11) no . .
P1 H1 2.8377 no . .
P1 H5 2.8883 no . .
P1 H6 2.8375 no . .
P1 H10 2.8842 no . .
P1 H11 2.8209 no . .
P1 H15 2.9067 no . .
P1 H16 2.8934 no . .
P1 H20 2.8098 no . .
P2 H21 2.8098 no . .
P2 H25 2.9055 no . .
P2 H26 2.9047 no . .
P2 H30 2.8305 no . .
P2 H31 2.8834 no . .
P2 H35 2.8254 no . .
P2 H36 2.8437 no . .
P2 H40 2.8894 no . .
C1 H2 3.2638 no . .
C1 H4 3.2517 no . .
C1 H6 2.9525 no . .
C1 H15 2.7895 no . .
C1 H20 3.3226 no . .
C2 H3 3.2493 no . .
C2 H5 3.2708 no . .
C2 H6 3.2892 no . .
C2 H15 2.8407 no . .
C3 H4 3.2336 no . .
C4 H1 3.2495 no . .
C4 H5 3.2584 no . .
C5 H2 3.2351 no . .
C6 H1 3.2670 no . .
C6 H3 3.2577 no . .
C6 H20 3.1137 no . .
C7 H1 2.9221 no . .
C7 H7 3.2648 no . .
C7 H9 3.2444 no . .
C7 H11 3.3939 no . .
C7 H16 2.7176 no . .
C8 H1 3.2863 no . .
C8 H8 3.2521 no . .
C8 H10 3.2800 no . .
C8 H16 2.7517 no . .
C9 H9 3.2452 no . .
C9 H16 3.5677 no . .
C10 H6 3.2520 no . .
C10 H10 3.2703 no . .
C11 H7 3.2495 no . .
C12 H6 3.2761 no . .
C12 H8 3.2663 no . .
C12 H11 3.2195 no . .
C12 H16 3.5257 no . .
C13 H1 3.4931 no . .
C13 H10 2.7379 no . .
C13 H12 3.2711 no . .
C13 H14 3.2616 no . .
C13 H20 2.9677 no . .
C14 H1 3.4082 no . .
C14 H11 3.2663 no . .
C14 H13 3.2590 no . .
C15 H12 3.2562 no . .
C16 H11 3.2494 no . .
C16 H15 3.2614 no . .
C17 H14 3.2543 no . .
C18 H10 2.7270 no . .
C18 H13 3.2495 no . .
C18 H15 3.2667 no . .
C18 H20 3.3915 no . .
C19 H5 2.7349 no . .
C19 H6 3.4181 no . .
C19 H11 2.9237 no . .
C19 H17 3.2569 no . .
C19 H19 3.2721 no . .
C20 H6 3.3193 no . .
C20 H11 3.5126 no . .
C20 H18 3.2537 no . .
C20 H20 3.2789 no . .
C21 H19 3.2785 no . .
C22 H16 3.2606 no . .
C22 H20 3.2611 no . .
C23 H5 3.5269 no . .
C23 H17 3.2757 no . .
C24 H5 2.6230 no . .
C24 H11 3.3744 no . .
C24 H16 3.2796 no . .
C24 H18 3.2573 no . .
C25 H21 2.8375 no . .
C25 H27 3.2586 no . .
C25 H29 3.2773 no . .
C25 H31 2.9257 no . .
C25 H36 3.4096 no . .
C26 H21 3.1726 no . .
C26 H26 3.2912 no . .
C26 H28 3.2594 no . .
C26 H31 2.7326 no . .
C27 H27 3.2408 no . .
C28 H26 3.2594 no . .
C28 H30 3.2635 no . .
C29 H29 3.2413 no . .
C30 H21 3.5056 no . .
C30 H28 3.2585 no . .
C30 H30 3.2857 no . .
C30 H36 3.2498 no . .
C31 H25 2.7230 no . .
C31 H30 3.4188 no . .
C31 H32 3.2398 no . .
C31 H34 3.2624 no . .
C31 H36 3.0338 no . .
C32 H25 3.2295 no . .
C32 H30 3.1221 no . .
C32 H33 3.2423 no . .
C32 H35 3.2565 no . .
C33 H34 3.2351 no . .
C34 H31 3.2429 no . .
C34 H35 3.2529 no . .
C35 H32 3.2323 no . .
C36 H25 3.0303 no . .
C36 H31 3.2586 no . .
C36 H33 3.2536 no . .
C36 H36 3.1568 no . .
C37 H21 3.4194 no . .
C37 H26 2.7608 no . .
C37 H35 2.7018 no . .
C37 H37 3.2599 no . .
C37 H39 3.2517 no . .
C38 H26 2.7202 no . .
C38 H35 2.8772 no . .
C38 H38 3.2454 no . .
C38 H40 3.2773 no . .
C39 H26 3.5994 no . .
C39 H39 3.2633 no . .
C40 H36 3.2515 no . .
C40 H40 3.2492 no . .
C41 H37 3.2607 no . .
C42 H21 3.3328 no . .
C42 H35 3.4750 no . .
C42 H36 3.2759 no . .
C42 H38 3.2477 no . .
C43 H22 3.2549 no . .
C43 H24 3.2548 no . .
C43 H30 2.8920 no . .
C43 H40 2.7446 no . .
C44 H21 3.2646 no . .
C44 H23 3.2478 no . .
C44 H30 3.5781 no . .
C45 H22 3.2379 no . .
C46 H21 3.2632 no . .
C46 H25 3.2464 no . .
C47 H24 3.2400 no . .
C48 H23 3.2608 no . .
C48 H25 3.2646 no . .
C48 H30 3.2325 no . .
C48 H40 2.7768 no . .
H1 H2 2.3383 no . .
H1 H6 3.3242 no . .
H1 H15 2.8175 no . .
H2 H3 2.3219 no . .
H3 H4 2.3091 no . .
H4 H5 2.3453 no . .
H5 H20 2.5012 no . .
H6 H7 2.3389 no . .
H6 H16 2.7785 no . .
H7 H8 2.3255 no . .
H8 H9 2.3283 no . .
H9 H10 2.3371 no . .
H10 H11 2.6434 no . .
H11 H12 2.3441 no . .
H11 H20 3.4968 no . .
H12 H13 2.3147 no . .
H13 H14 2.3391 no . .
H14 H15 2.3403 no . .
H16 H17 2.3388 no . .
H17 H18 2.3346 no . .
H18 H19 2.3350 no . .
H19 H20 2.3573 no . .
H21 H22 2.3432 no . .
H21 H30 3.2866 no . .
H21 H40 2.7725 no . .
H22 H23 2.3330 no . .
H23 H24 2.3061 no . .
H24 H25 2.3411 no . .
H25 H31 3.5950 no . .
H25 H35 3.2852 no . .
H26 H27 2.3567 no . .
H26 H36 2.6366 no . .
H27 H28 2.2883 no . .
H28 H29 2.3376 no . .
H29 H30 2.3485 no . .
H30 H31 2.3992 no . .
H31 H32 2.3221 no . .
H32 H33 2.3039 no . .
H33 H34 2.3356 no . .
H34 H35 2.3435 no . .
H35 H36 2.9285 no . .
H36 H37 2.3212 no . .
H37 H38 2.3314 no . .
H38 H39 2.3362 no . .
H39 H40 2.3291 no . .
Mo1 H7 3.5923 no . 2_576
Mo1 H19 3.5933 no . .
Fe1 H19 3.4799 no . .
Fe1 H27 3.1908 no . 1_655
Fe1 H32 3.3615 no . .
Fe2 H8 3.5014 no . 2_576
Fe2 H12 3.4692 no . 1_645
Cl1 H13 3.2460 no . 1_655
Cl1 H18 2.9310 no . .
Cl1 H19 2.8885 no . .
Cl1 H25 3.1681 no . .
Cl1 H27 2.8697 no . 1_655
Cl1 H31 3.4598 no . .
Cl2 H26 3.3642 no . 2_575
Cl2 H27 3.1185 no . 1_655
Cl2 H32 2.9951 no . .
Cl2 H33 3.2570 no . 2_675
Cl2 H36 2.9754 no . 2_575
Cl2 H37 3.3562 no . 2_575
Cl2 H39 3.2505 no . 1_645
Cl3 H12 3.1158 no . 1_645
Cl3 H21 2.9244 no . 1_645
Cl3 H22 3.1379 no . 1_645
Cl3 H34 3.2669 no . 2_675
Cl3 H37 2.9113 no . 2_575
Cl3 H40 3.0843 no . 1_645
Cl3 H41A 3.3642 no . 1_655
Cl4 H2 2.8812 no . 2_566
Cl4 H8 2.8100 no . 2_576
Cl4 H9 3.1415 no . 1_645
Cl4 H10 2.8034 no . 1_645
Cl4 H11 3.3385 no . 1_645
Cl4 H41A 2.9815 no . 1_655
Cl5 H15 2.9408 no . .
Cl5 H20 3.3973 no . .
Cl5 H28 3.3317 no . .
Cl5 H29 2.9254 no . .
Cl6 H3 3.5986 no . 2_566
Cl6 H4 3.3358 no . 2_566
Cl6 H16 3.0467 no . 1_545
Cl6 H17 3.5796 no . 1_545
Cl6 H22 3.2174 no . 1_545
Cl6 H23 3.2859 no . 1_545
S1 H19 3.5408 no . .
S1 H30 3.4248 no . .
S1 H31 3.0895 no . .
S1 H36 3.1080 no . 2_575
S2 H7 3.4162 no . 2_576
S2 H8 3.1624 no . 2_576
S2 H14 3.1167 no . 1_655
S2 H28 3.0938 no . 1_655
S3 H2 3.2131 no . 2_566
S3 H3 3.3823 no . 2_566
S3 H12 3.5082 no . 1_645
S3 H17 3.4724 no . 1_545
S3 H23 2.9577 no . 1_545
S3 H24 3.1505 no . 1_545
S3 H37 3.2744 no . 2_575
O1 H3 3.1135 no . 2_566
O1 H4 3.5985 no . .
O1 H5 3.0443 no . .
O1 H7 2.6428 no . 2_576
O1 H8 3.4748 no . 2_576
O1 H19 3.3274 no . .
O1 H20 3.3270 no . .
O1 H42B 2.7997 no . .
C2 H10 3.2288 no . 2_476
C2 H17 3.2580 no . 2_576
C3 H10 3.1121 no . 2_476
C3 H17 2.8615 no . 2_576
C4 H17 2.9726 no . 2_576
C5 H4 3.3479 no . 2_566
C5 H16 3.3129 no . 2_576
C5 H17 3.4513 no . 2_576
C6 H6 3.5739 no . 2_576
C6 H7 3.4841 no . 2_576
C6 H16 3.3322 no . 2_576
C8 H5 3.3493 no . 2_576
C8 H14 3.3385 no . 2_476
C9 H5 3.1404 no . 2_576
C9 H14 2.9118 no . 2_476
C10 H14 3.0424 no . 2_476
C11 H9 3.5736 no . 2_486
C11 H14 3.5505 no . 2_476
C11 H15 3.1889 no . 2_476
C12 H1 3.4287 no . 2_476
C12 H2 3.4817 no . 2_476
C12 H15 3.2157 no . 2_476
C13 H1 3.3163 no . 2_476
C14 H1 2.9829 no . 2_476
C15 H1 3.2212 no . 2_476
C15 H28 3.4468 no . .
C16 H18 3.1291 no . 1_455
C16 H28 3.4978 no . .
C17 H2 3.4544 no . 2_476
C17 H21 3.2914 no . .
C18 H2 3.5827 no . 2_476
C18 H21 3.4410 no . .
C18 H22 3.5088 no . .
C19 H6 3.2475 no . 2_576
C20 H6 2.9210 no . 2_576
C21 H6 3.0500 no . 2_576
C21 H23 3.1881 no . .
C22 H6 3.4698 no . 2_576
C22 H7 3.4769 no . 2_576
C22 H13 3.2759 no . 1_655
C22 H23 3.4488 no . .
C23 H7 3.1556 no . 2_576
C23 H30 3.1210 no . .
C24 H7 3.3703 no . 2_576
C24 H29 3.4015 no . .
C24 H30 3.4631 no . .
C25 H32 3.4060 no . 2_575
C26 H19 3.4106 no . .
C26 H20 3.5047 no . .
C27 H20 3.1790 no . .
C27 H33 3.2791 no . 2_575
C28 H13 3.5694 no . .
C28 H33 2.7721 no . 2_575
C29 H13 3.4661 no . .
C29 H33 2.7849 no . 2_575
C29 H38 3.5640 no . 2_485
C30 H32 3.1631 no . 2_575
C30 H33 3.3033 no . 2_575
C30 H38 3.0991 no . 2_485
C32 H31 3.4905 no . 2_575
C33 H31 3.4234 no . 2_575
C34 H39 3.4574 no . 2_585
C35 H39 3.5789 no . 2_585
C35 H40 2.8643 no . 2_585
C36 H40 3.2706 no . 2_585
C38 H24 3.2759 no . 2_585
C39 H24 2.8703 no . 2_585
C39 H39 3.5716 no . 2_485
C40 H24 3.0650 no . 2_585
C40 H25 3.4995 no . 2_585
C40 H26 3.2405 no . 2_485
C41 H25 3.1479 no . 2_585
C41 H26 3.4914 no . 2_485
C42 H25 3.2206 no . 2_585
C42 H34 3.4292 no . 2_585
C43 H35 3.3776 no . 2_585
C44 H35 2.7919 no . 2_585
C45 H18 3.2795 no . .
C45 H35 2.8399 no . 2_585
C46 H17 3.4798 no . .
C46 H18 3.3769 no . .
C46 H34 3.2933 no . 2_585
C46 H35 3.4556 no . 2_585
C46 H41A 3.5970 no . 1_565
C46 H42B 3.4781 no . 1_565
C47 H11 3.2536 no . .
C47 H34 3.1718 no . 2_585
C47 H41A 3.1432 no . 1_565
C48 H11 3.4787 no . .
C48 H34 3.3864 no . 2_585
C49 H22 3.0538 no . 1_545
C49 H23 3.3196 no . 1_545
C49 H29 3.2769 no . .
H1 C12 3.4287 no . 2_476
H1 C13 3.3163 no . 2_476
H1 C14 2.9829 no . 2_476
H1 C15 3.2212 no . 2_476
H1 H10 2.8928 no . 2_476
H1 H14 3.5379 no . 2_476
H1 H15 3.1596 no . 2_476
H2 Cl4 2.8812 no . 2_566
H2 S3 3.2131 no . 2_566
H2 C12 3.4817 no . 2_476
H2 C17 3.4544 no . 2_476
H2 C18 3.5827 no . 2_476
H2 H10 2.6513 no . 2_476
H2 H17 3.0993 no . 2_576
H3 Cl6 3.5986 no . 2_566
H3 S3 3.3823 no . 2_566
H3 O1 3.1135 no . 2_566
H3 H4 3.2762 no . 2_566
H3 H8 3.1772 no . 1_545
H3 H17 3.2650 no . 2_576
H4 Cl6 3.3358 no . 2_566
H4 O1 3.5985 no . .
H4 C5 3.3479 no . 2_566
H4 H3 3.2762 no . 2_566
H4 H4 2.5537 no . 2_566
H4 H16 3.4963 no . 2_576
H5 O1 3.0443 no . .
H5 C8 3.3493 no . 2_576
H5 C9 3.1404 no . 2_576
H5 H6 3.0577 no . 2_576
H5 H7 2.6518 no . 2_576
H5 H16 3.5279 no . 2_576
H6 C6 3.5739 no . 2_576
H6 C19 3.2475 no . 2_576
H6 C20 2.9210 no . 2_576
H6 C21 3.0500 no . 2_576
H6 C22 3.4698 no . 2_576
H6 H5 3.0577 no . 2_576
H6 H6 3.5324 no . 2_576
H6 H16 3.1876 no . 2_576
H6 H17 3.3907 no . 2_576
H7 Mo1 3.5923 no . 2_576
H7 S2 3.4162 no . 2_576
H7 O1 2.6428 no . 2_576
H7 C6 3.4841 no . 2_576
H7 C22 3.4769 no . 2_576
H7 C23 3.1556 no . 2_576
H7 C24 3.3703 no . 2_576
H7 H5 2.6518 no . 2_576
H7 H14 3.1053 no . 2_476
H7 H19 3.3301 no . 2_576
H8 Fe2 3.5014 no . 2_576
H8 Cl4 2.8100 no . 2_576
H8 S2 3.1624 no . 2_576
H8 O1 3.4748 no . 2_576
H8 H3 3.1772 no . 1_565
H8 H14 3.3198 no . 2_476
H9 Cl4 3.1415 no . 1_465
H9 C11 3.5736 no . 2_486
H9 H9 2.7667 no . 2_486
H9 H15 3.3899 no . 2_476
H10 Cl4 2.8034 no . 1_465
H10 C2 3.2288 no . 2_476
H10 C3 3.1121 no . 2_476
H10 H1 2.8928 no . 2_476
H10 H2 2.6513 no . 2_476
H10 H15 3.4501 no . 2_476
H11 Cl4 3.3385 no . 1_465
H11 C47 3.2536 no . .
H11 C48 3.4787 no . .
H11 H21 3.0906 no . .
H11 H22 2.6470 no . .
H12 Fe2 3.4692 no . 1_465
H12 Cl3 3.1158 no . 1_465
H12 S3 3.5082 no . 1_465
H12 H21 2.8032 no . .
H12 H38 3.5647 no . 2_485
H13 Cl1 3.2460 no . 1_455
H13 C22 3.2759 no . 1_455
H13 C28 3.5694 no . .
H13 C29 3.4661 no . .
H13 H18 2.4236 no . 1_455
H13 H27 3.3273 no . .
H13 H28 3.5139 no . .
H14 S2 3.1167 no . 1_455
H14 C8 3.3385 no . 2_476
H14 C9 2.9118 no . 2_476
H14 C10 3.0424 no . 2_476
H14 C11 3.5505 no . 2_476
H14 H1 3.5379 no . 2_476
H14 H7 3.1053 no . 2_476
H14 H8 3.3198 no . 2_476
H14 H18 3.4109 no . 1_455
H14 H28 3.4434 no . .
H15 Cl5 2.9408 no . .
H15 C11 3.1889 no . 2_476
H15 C12 3.2157 no . 2_476
H15 H1 3.1596 no . 2_476
H15 H9 3.3899 no . 2_476
H15 H10 3.4501 no . 2_476
H16 Cl6 3.0467 no . 1_565
H16 C5 3.3129 no . 2_576
H16 C6 3.3322 no . 2_576
H16 H4 3.4963 no . 2_576
H16 H5 3.5279 no . 2_576
H16 H6 3.1876 no . 2_576
H17 Cl6 3.5796 no . 1_565
H17 S3 3.4724 no . 1_565
H17 C2 3.2580 no . 2_576
H17 C3 2.8615 no . 2_576
H17 C4 2.9726 no . 2_576
H17 C5 3.4513 no . 2_576
H17 C46 3.4798 no . .
H17 H2 3.0993 no . 2_576
H17 H3 3.2650 no . 2_576
H17 H6 3.3907 no . 2_576
H17 H23 3.0027 no . .
H18 Cl1 2.9310 no . .
H18 C16 3.1291 no . 1_655
H18 C45 3.2795 no . .
H18 C46 3.3769 no . .
H18 H13 2.4236 no . 1_655
H18 H14 3.4109 no . 1_655
H18 H23 3.4580 no . .
H18 H24 3.2871 no . .
H19 Mo1 3.5933 no . .
H19 Fe1 3.4799 no . .
H19 Cl1 2.8885 no . .
H19 S1 3.5408 no . .
H19 O1 3.3274 no . .
H19 C26 3.4106 no . .
H19 H7 3.3301 no . 2_576
H19 H29 3.4615 no . .
H19 H30 2.5912 no . .
H20 Cl5 3.3973 no . .
H20 O1 3.3270 no . .
H20 C26 3.5047 no . .
H20 C27 3.1790 no . .
H20 H29 2.6028 no . .
H20 H30 3.2315 no . .
H21 Cl3 2.9244 no . 1_465
H21 C17 3.2914 no . .
H21 C18 3.4410 no . .
H21 H11 3.0906 no . .
H21 H12 2.8032 no . .
H22 Cl3 3.1379 no . 1_465
H22 Cl6 3.2174 no . 1_565
H22 C18 3.5088 no . .
H22 C49 3.0538 no . 1_565
H22 H11 2.6470 no . .
H22 H34 3.4783 no . 2_585
H22 H41A 2.4132 no . 1_565
H22 H42B 3.2199 no . 1_565
H23 Cl6 3.2859 no . 1_565
H23 S3 2.9577 no . 1_565
H23 C21 3.1881 no . .
H23 C22 3.4488 no . .
H23 C49 3.3196 no . 1_565
H23 H17 3.0027 no . .
H23 H18 3.4580 no . .
H23 H41A 3.3088 no . 1_565
H23 H42B 2.8723 no . 1_565
H24 S3 3.1505 no . 1_565
H24 C38 3.2759 no . 2_585
H24 C39 2.8703 no . 2_585
H24 C40 3.0650 no . 2_585
H24 H18 3.2871 no . .
H24 H35 3.0106 no . 2_585
H24 H37 3.0392 no . 2_585
H24 H38 3.3130 no . 2_585
H25 Cl1 3.1681 no . .
H25 C40 3.4995 no . 2_585
H25 C41 3.1479 no . 2_585
H25 C42 3.2206 no . 2_585
H25 H35 2.9456 no . 2_585
H25 H39 3.3933 no . 2_585
H25 H40 3.5118 no . 2_585
H26 Cl2 3.3642 no . 2_575
H26 C40 3.2405 no . 2_485
H26 C41 3.4914 no . 2_485
H26 H32 3.2338 no . 2_575
H26 H38 2.5657 no . 2_485
H26 H39 3.0661 no . 2_485
H27 Fe1 3.1908 no . 1_455
H27 Cl1 2.8697 no . 1_455
H27 Cl2 3.1185 no . 1_455
H27 H13 3.3273 no . .
H27 H33 3.0336 no . 2_575
H27 H38 3.4078 no . 2_485
H28 Cl5 3.3317 no . .
H28 S2 3.0938 no . 1_455
H28 C15 3.4468 no . .
H28 C16 3.4978 no . .
H28 H13 3.5139 no . .
H28 H14 3.4434 no . .
H28 H33 3.0091 no . 2_575
H29 Cl5 2.9254 no . .
H29 C24 3.4015 no . .
H29 C49 3.2769 no . .
H29 H19 3.4615 no . .
H29 H20 2.6028 no . .
H29 H41A 3.5799 no . .
H29 H42B 2.7852 no . .
H30 S1 3.4248 no . .
H30 C23 3.1210 no . .
H30 C24 3.4631 no . .
H30 H19 2.5912 no . .
H30 H20 3.2315 no . .
H31 Cl1 3.4598 no . .
H31 S1 3.0895 no . .
H31 C32 3.4905 no . 2_575
H31 C33 3.4234 no . 2_575
H31 H32 3.5115 no . 2_575
H32 Fe1 3.3615 no . .
H32 Cl2 2.9951 no . .
H32 C25 3.4060 no . 2_575
H32 C30 3.1631 no . 2_575
H32 H26 3.2338 no . 2_575
H32 H31 3.5115 no . 2_575
H32 H36 3.1858 no . 2_575
H33 Cl2 3.2570 no . 2_675
H33 C27 3.2791 no . 2_575
H33 C28 2.7721 no . 2_575
H33 C29 2.7849 no . 2_575
H33 C30 3.3033 no . 2_575
H33 H27 3.0336 no . 2_575
H33 H28 3.0091 no . 2_575
H33 H39 3.4784 no . 2_585
H34 Cl3 3.2669 no . 2_675
H34 C42 3.4292 no . 2_585
H34 C46 3.2933 no . 2_585
H34 C47 3.1718 no . 2_585
H34 C48 3.3864 no . 2_585
H34 H22 3.4783 no . 2_585
H34 H40 2.5721 no . 2_585
H35 C43 3.3776 no . 2_585
H35 C44 2.7919 no . 2_585
H35 C45 2.8399 no . 2_585
H35 C46 3.4556 no . 2_585
H35 H24 3.0106 no . 2_585
H35 H25 2.9456 no . 2_585
H35 H40 3.2827 no . 2_585
H36 Cl2 2.9754 no . 2_575
H36 S1 3.1080 no . 2_575
H36 H32 3.1858 no . 2_575
H37 Cl2 3.3562 no . 2_575
H37 Cl3 2.9113 no . 2_575
H37 S3 3.2744 no . 2_575
H37 H24 3.0392 no . 2_585
H37 H39 3.5408 no . 2_485
H38 C29 3.5640 no . 2_485
H38 C30 3.0991 no . 2_485
H38 H12 3.5647 no . 2_485
H38 H24 3.3130 no . 2_585
H38 H26 2.5657 no . 2_485
H38 H27 3.4078 no . 2_485
H39 Cl2 3.2505 no . 1_465
H39 C34 3.4574 no . 2_585
H39 C35 3.5789 no . 2_585
H39 C39 3.5716 no . 2_485
H39 H25 3.3933 no . 2_585
H39 H26 3.0661 no . 2_485
H39 H33 3.4784 no . 2_585
H39 H37 3.5408 no . 2_485
H40 Cl3 3.0843 no . 1_465
H40 C35 2.8643 no . 2_585
H40 C36 3.2706 no . 2_585
H40 H25 3.5118 no . 2_585
H40 H34 2.5721 no . 2_585
H40 H35 3.2827 no . 2_585
H41A Cl3 3.3642 no . 1_455
H41A Cl4 2.9815 no . 1_455
H41A C46 3.5970 no . 1_545
H41A C47 3.1432 no . 1_545
H41A H22 2.4132 no . 1_545
H41A H23 3.3088 no . 1_545
H41A H29 3.5799 no . .
H42B O1 2.7997 no . .
H42B C46 3.4781 no . 1_545
H42B H22 3.2199 no . 1_545
H42B H23 2.8723 no . 1_545
H42B H29 2.7852 no . .

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        '[Fe2MoSO3] cluster 1'
_chemical_name_common            '[Fe2MoSO3] cluster 1'
