#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:46:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179423 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/20/4332087.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332087
loop_
_publ_author_name
'Koutmos, Markos'
'Georgakaki, Irene P.'
'Coucouvanis, Dimitri'
_publ_section_title
;
 Borohydride, Azide, and Chloride Anions As Terminal Ligands on Fe/Mo/S
 Clusters. Synthesis, Structure and Characterization of [(Cl4-cat)(PPr3)
 MoFe3S4(X)2]2(Bu4N)4and [(Cl4-cat)(PPr3)MoFe3S4(PPr3)(X)]2(Bu4N)2(X =
 N3-, BH4-, Cl-) Double-Fused Cubanes. NMR Reactivity Studies of
 [(Cl4-cat)(PPr3) MoFe3S4(BH4)2]2(Bu4N)4
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3648
_journal_page_last               3656
_journal_paper_doi               10.1021/ic052156b
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C54 H107 Cl4 Fe3 Mo N8 O2 P S4'
_chemical_formula_weight         1464.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.696(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.688(2)
_cell_length_b                   27.301(3)
_cell_length_c                   15.2265(19)
_cell_measurement_reflns_used    41223
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.94
_cell_measurement_theta_min      2.661
_cell_volume                     7218.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40644
_diffrn_reflns_theta_full        22.06
_diffrn_reflns_theta_max         22.06
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_type   'SADABS V2.10'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.074
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         8860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          2.146
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1522P)²+46.5129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2914
_reflns_number_gt                5247
_reflns_number_total             8860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052156bsup1.cif
_cod_data_source_block           106f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MOnoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        7218.3(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4332087
#BEGIN Tags that were not found in dictionaries:
_ratio_trasmission_factors       0.470068
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.20648(6) 0.49811(4) 0.20101(7) 0.0367(4) Uani 1 1 d .
Fe1 Fe 0.05917(10) 0.49093(6) 0.07823(12) 0.0371(5) Uani 1 1 d .
Fe3 Fe 0.13430(10) 0.57711(6) 0.10107(13) 0.0406(5) Uani 1 1 d .
Fe2 Fe 0.17428(10) 0.50313(6) 0.01414(12) 0.0397(5) Uani 1 1 d .
S2 S 0.05623(18) 0.54357(11) -0.0437(2) 0.0405(8) Uani 1 1 d .
S4 S 0.09620(18) 0.53810(11) 0.2068(2) 0.0408(8) Uani 1 1 d .
S3 S 0.25635(18) 0.55434(11) 0.1203(2) 0.0433(8) Uani 1 1 d .
S1 S 0.14946(18) 0.43582(11) 0.0848(2) 0.0409(8) Uani 1 1 d .
Cl4 Cl 0.46322(19) 0.40642(12) 0.3214(3) 0.0559(9) Uani 1 1 d .
P1 P 0.2802(2) 0.55037(13) 0.3481(3) 0.0481(9) Uani 1 1 d .
Cl1 Cl 0.1816(2) 0.37869(13) 0.4422(3) 0.0613(10) Uani 1 1 d .
Cl3 Cl 0.4710(2) 0.32856(13) 0.4756(3) 0.0687(12) Uani 1 1 d .
Cl2 Cl 0.3274(3) 0.31221(13) 0.5325(3) 0.0733(12) Uani 1 1 d .
O2 O 0.3123(4) 0.4589(3) 0.2452(6) 0.041(2) Uani 1 1 d .
O1 O 0.1957(5) 0.4494(3) 0.3033(5) 0.044(2) Uani 1 1 d .
C4 C 0.3870(8) 0.3628(4) 0.4237(9) 0.048(4) Uani 1 1 d .
N1 N 0.3207(7) 0.3663(4) 0.9923(8) 0.054(3) Uani 1 1 d .
C3 C 0.3236(9) 0.3556(4) 0.4479(9) 0.046(3) Uani 1 1 d .
N2 N 0.2074(6) 0.4920(4) -0.0924(8) 0.052(3) Uani 1 1 d .
C6 C 0.3190(8) 0.4256(4) 0.3125(8) 0.042(3) Uani 1 1 d .
C1 C 0.2559(7) 0.4197(4) 0.3411(9) 0.044(3) Uani 1 1 d .
C2 C 0.2601(7) 0.3847(4) 0.4096(8) 0.042(3) Uani 1 1 d .
C24 C 0.3473(8) 0.3619(5) 0.9108(9) 0.052(4) Uani 1 1 d .
H24A H 0.3310 0.3297 0.8800 0.063 Uiso 1 1 calc R
H24B H 0.4043 0.3629 0.9353 0.063 Uiso 1 1 calc R
C29 C 0.1967(9) 0.3185(5) 0.9007(12) 0.068(4) Uani 1 1 d .
H29A H 0.2028 0.3198 0.8388 0.081 Uiso 1 1 calc R
H29B H 0.2221 0.2884 0.9339 0.081 Uiso 1 1 calc R
C28 C 0.2353(8) 0.3640(5) 0.9600(10) 0.056(4) Uani 1 1 d .
H28A H 0.2138 0.3936 0.9221 0.067 Uiso 1 1 calc R
H28B H 0.2210 0.3651 1.0164 0.067 Uiso 1 1 calc R
C25 C 0.3153(8) 0.4029(5) 0.8357(9) 0.055(4) Uani 1 1 d .
H25A H 0.2585 0.4046 0.8154 0.065 Uiso 1 1 calc R
H25B H 0.3369 0.4350 0.8633 0.065 Uiso 1 1 calc R
N3 N 0.1118(7) 0.6471(4) 0.0932(9) 0.056(3) Uani 1 1 d .
C5 C 0.3848(7) 0.3975(5) 0.3536(9) 0.045(3) Uani 1 1 d .
C26 C 0.3373(8) 0.3919(5) 0.7516(10) 0.058(4) Uani 1 1 d .
H26A H 0.3941 0.3906 0.7726 0.070 Uiso 1 1 calc R
H26B H 0.3167 0.3594 0.7257 0.070 Uiso 1 1 calc R
C20 C 0.3441(8) 0.4157(5) 1.0430(10) 0.055(4) Uani 1 1 d .
H20A H 0.3137 0.4418 1.0002 0.066 Uiso 1 1 calc R
H20B H 0.3296 0.4155 1.0993 0.066 Uiso 1 1 calc R
C23 C 0.5226(10) 0.4978(5) 1.1478(13) 0.077(5) Uani 1 1 d .
H23A H 0.5527 0.4765 1.2003 0.116 Uiso 1 1 calc R
H23B H 0.5266 0.5318 1.1698 0.116 Uiso 1 1 calc R
H23C H 0.5424 0.4952 1.0967 0.116 Uiso 1 1 calc R
C21 C 0.4273(8) 0.4288(5) 1.0740(10) 0.057(4) Uani 1 1 d .
H21A H 0.4446 0.4259 1.0201 0.068 Uiso 1 1 calc R
H21B H 0.4584 0.4062 1.1245 0.068 Uiso 1 1 calc R
C27 C 0.3073(9) 0.4293(6) 0.6761(10) 0.072(5) Uani 1 1 d .
H27A H 0.2512 0.4316 0.6567 0.108 Uiso 1 1 calc R
H27B H 0.3203 0.4198 0.6217 0.108 Uiso 1 1 calc R
H27C H 0.3306 0.4611 0.7000 0.108 Uiso 1 1 calc R
C16 C 0.3600(9) 0.3247(5) 1.0621(10) 0.059(4) Uani 1 1 d .
H16A H 0.3571 0.2943 1.0255 0.070 Uiso 1 1 calc R
H16B H 0.4151 0.3330 1.0944 0.070 Uiso 1 1 calc R
C30 C 0.1120(12) 0.3172(7) 0.8853(16) 0.091(6) Uani 1 1 d .
H30A H 0.0881 0.2879 0.8474 0.109 Uiso 1 1 calc R
H30B H 0.1063 0.3143 0.9472 0.109 Uiso 1 1 calc R
C17 C 0.3269(11) 0.3147(5) 1.1351(11) 0.081(5) Uani 1 1 d .
H17A H 0.2758 0.2990 1.1052 0.097 Uiso 1 1 calc R
H17B H 0.3197 0.3459 1.1637 0.097 Uiso 1 1 calc R
C22 C 0.4380(9) 0.4818(5) 1.1112(11) 0.062(4) Uani 1 1 d .
H22A H 0.4075 0.5041 1.0597 0.074 Uiso 1 1 calc R
H22B H 0.4182 0.4846 1.1630 0.074 Uiso 1 1 calc R
C18 C 0.3789(13) 0.2815(6) 1.2114(12) 0.106(8) Uani 1 1 d .
H18A H 0.4250 0.2999 1.2516 0.128 Uiso 1 1 calc R
H18B H 0.3963 0.2538 1.1822 0.128 Uiso 1 1 calc R
C31 C 0.0753(15) 0.3573(12) 0.841(2) 0.171(13) Uani 1 1 d .
H31A H 0.0884 0.3850 0.8851 0.256 Uiso 1 1 calc R
H31B H 0.0196 0.3517 0.8175 0.256 Uiso 1 1 calc R
H31C H 0.0910 0.3648 0.7877 0.256 Uiso 1 1 calc R
C19 C 0.3344(15) 0.2613(7) 1.2738(15) 0.137(10) Uani 1 1 d .
H19A H 0.3013 0.2870 1.2827 0.205 Uiso 1 1 calc R
H19B H 0.3716 0.2510 1.3355 0.205 Uiso 1 1 calc R
H19C H 0.3028 0.2332 1.2421 0.205 Uiso 1 1 calc R
C13 C 0.2708(8) 0.6161(4) 0.3272(11) 0.059(4) Uani 1 1 d .
H13A H 0.2894 0.6235 0.2757 0.071 Uiso 1 1 calc R
H13B H 0.2151 0.6240 0.3032 0.071 Uiso 1 1 calc R
C10 C 0.3853(8) 0.5417(6) 0.3972(10) 0.064(4) Uani 1 1 d .
H10A H 0.4062 0.5596 0.4579 0.077 Uiso 1 1 calc R
H10B H 0.3958 0.5064 0.4116 0.077 Uiso 1 1 calc R
N5 N 0.2767(10) 0.5363(6) -0.1608(12) 0.098(5) Uani 1 1 d .
C11 C 0.4286(8) 0.5574(5) 0.3379(11) 0.060(4) Uani 1 1 d .
H11A H 0.4211 0.5930 0.3256 0.072 Uiso 1 1 calc R
H11B H 0.4080 0.5402 0.2764 0.072 Uiso 1 1 calc R
C14 C 0.3110(8) 0.6512(5) 0.4083(11) 0.067(4) Uani 1 1 d .
H14A H 0.3646 0.6401 0.4424 0.081 Uiso 1 1 calc R
H14B H 0.2841 0.6511 0.4533 0.081 Uiso 1 1 calc R
N6 N 0.1110(7) 0.6785(5) 0.1420(11) 0.067(4) Uani 1 1 d .
N4 N 0.2422(8) 0.5152(5) -0.1256(9) 0.058(3) Uani 1 1 d .
N7 N 0.1073(11) 0.7118(7) 0.1901(16) 0.145(9) Uani 1 1 d .
C15 C 0.3119(11) 0.7036(6) 0.3716(15) 0.102(7) Uani 1 1 d .
H15A H 0.3426 0.7043 0.3316 0.153 Uiso 1 1 calc R
H15B H 0.3345 0.7258 0.4253 0.153 Uiso 1 1 calc R
H15C H 0.2591 0.7139 0.3346 0.153 Uiso 1 1 calc R
C12 C 0.5147(9) 0.5466(6) 0.3856(12) 0.079(5) Uani 1 1 d .
H12A H 0.5357 0.5646 0.4454 0.118 Uiso 1 1 calc R
H12B H 0.5413 0.5570 0.3439 0.118 Uiso 1 1 calc R
H12C H 0.5224 0.5114 0.3979 0.118 Uiso 1 1 calc R
C32 C 0.1615(9) 0.6537(6) 0.8920(11) 0.062(4) Uiso 1 1 d .
N12A N 0.1175(9) 0.6553(5) 0.7867(11) 0.067(7) Uiso 0.88(4) 1 d P
C34 C 0.2564(11) 0.6951(7) 1.0321(14) 0.087(5) Uiso 1 1 d .
C35 C 0.0203(12) 0.5359(8) 0.6667(14) 0.099(6) Uiso 1 1 d .
C37 C -0.0964(13) 0.6814(9) 0.8041(16) 0.113(7) Uiso 1 1 d .
C38A C 0.0561(15) 0.4934(10) 0.6817(19) 0.067(7) Uiso 0.60 1 d P
C40 C 0.2037(15) 0.7014(10) 0.9354(19) 0.140(9) Uiso 1 1 d .
C42 C 0.264(2) 0.7493(13) 1.080(3) 0.197(13) Uiso 1 1 d .
C45 C 0.2550(17) 0.6856(11) 0.663(2) 0.154(10) Uiso 1 1 d .
C46 C 0.347(2) 0.6738(14) 0.697(3) 0.215(15) Uiso 1 1 d .
C44 C 0.2343(18) 0.6608(11) 0.749(2) 0.165(11) Uiso 1 1 d .
C48 C 0.5444(11) 0.3022(7) 1.0097(13) 0.085(5) Uiso 1 1 d .
C50 C 0.5883(12) 0.3805(8) 0.9943(15) 0.099(6) Uiso 1 1 d .
C51 C 0.5718(13) 0.3727(9) 0.8978(16) 0.113(7) Uiso 1 1 d .
C49 C 0.5787(13) 0.3486(9) 1.0521(17) 0.118(7) Uiso 1 1 d .
C54 C 0.5441(14) 0.3299(9) 0.8569(17) 0.119(7) Uiso 1 1 d .
C55 C 0.5294(14) 0.2923(9) 0.9146(18) 0.124(8) Uiso 1 1 d .
C53 C 0.1427(19) 0.6760(11) 0.723(2) 0.164(11) Uiso 1 1 d .
C56 C 0.532(2) 0.3155(13) 0.750(3) 0.194(13) Uiso 1 1 d .
C57 C 0.2502(11) 0.5388(7) 0.4457(13) 0.084(5) Uiso 1 1 d .
C58A C 0.2912(15) 0.5534(10) 0.5390(19) 0.050(7) Uiso 0.50 1 d P
C59A C 0.242(2) 0.5532(13) 0.605(2) 0.079(10) Uiso 0.50 1 d P
C61C C -0.009(2) 0.6318(16) 0.771(3) 0.080(19) Uiso 0.51(8) 1 d P
C60 C -0.100(3) 0.7330(18) 0.823(3) 0.251(19) Uiso 1 1 d .
C64A C 0.094(2) 0.6680(12) 0.410(2) 0.033(8) Uiso 0.33 1 d P
C66 C 0.0390(19) 0.5824(13) 0.674(2) 0.172(11) Uiso 1 1 d .
C65 C 0.0831(19) 0.6466(13) 0.573(2) 0.181(12) Uiso 1 1 d .
C62 C 0.031(2) 0.6589(15) 0.638(3) 0.218(15) Uiso 1 1 d .
N12B N 0.0609(14) 0.6336(9) 0.7329(17) 0.027(11) Uiso 0.36(4) 1 d P
C67 C 0.0934(12) 0.5902(8) 0.7545(16) 0.101(6) Uiso 1 1 d .
C58B C 0.191(2) 0.5444(14) 0.446(3) 0.087(11) Uiso 0.50 1 d P
C64B C -0.042(4) 0.668(2) 0.443(4) 0.093(17) Uiso 0.33 1 d P
C61A C -0.008(3) 0.680(3) 0.766(5) 0.32(5) Uiso 1.00(15) 1 d .
C38B C -0.038(3) 0.5095(19) 0.581(4) 0.103(16) Uiso 0.40 1 d P
C64C C 0.059(3) 0.726(2) 0.477(4) 0.086(16) Uiso 0.33 1 d P
C61B C -0.014(2) 0.6528(18) 0.824(4) 0.05(2) Uiso 0.33(7) 1 d P
C59B C 0.176(3) 0.5360(17) 0.557(3) 0.114(14) Uiso 0.50 1 d P
C63 C 0.051(3) 0.6782(18) 0.447(3) 0.26(2) Uiso 1 1 d .
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'
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
O1 Mo1 O2 77.4(3) . .
O1 Mo1 S3 162.8(2) . .
O2 Mo1 S3 89.5(2) . .
O1 Mo1 S4 86.6(2) . .
O2 Mo1 S4 160.5(2) . .
S3 Mo1 S4 103.68(11) . .
O1 Mo1 S1 87.7(2) . .
O2 Mo1 S1 89.1(2) . .
S3 Mo1 S1 103.31(12) . .
S4 Mo1 S1 101.49(12) . .
O1 Mo1 P1 82.7(2) . .
O2 Mo1 P1 82.4(2) . .
S3 Mo1 P1 84.58(12) . .
S4 Mo1 P1 84.55(12) . .
S1 Mo1 P1 168.42(12) . .
O1 Mo1 Fe2 140.2(2) . .
O2 Mo1 Fe2 100.3(2) . .
S3 Mo1 Fe2 52.61(9) . .
S4 Mo1 Fe2 99.16(9) . .
S1 Mo1 Fe2 52.47(9) . .
P1 Mo1 Fe2 136.85(10) . .
O1 Mo1 Fe3 139.0(2) . .
O2 Mo1 Fe3 142.5(2) . .
S3 Mo1 Fe3 52.98(9) . .
S4 Mo1 Fe3 52.42(9) . .
S1 Mo1 Fe3 99.07(9) . .
P1 Mo1 Fe3 92.45(9) . .
Fe2 Mo1 Fe3 59.45(6) . .
O1 Mo1 Fe1 96.6(2) . .
O2 Mo1 Fe1 140.6(2) . .
S3 Mo1 Fe1 100.61(9) . .
S4 Mo1 Fe1 51.68(9) . .
S1 Mo1 Fe1 51.53(8) . .
P1 Mo1 Fe1 136.07(10) . .
Fe2 Mo1 Fe1 59.93(6) . .
Fe3 Mo1 Fe1 59.90(6) . .
S4 Fe1 S2 114.20(14) . 3_565
S4 Fe1 S1 111.43(13) . .
S2 Fe1 S1 111.99(14) 3_565 .
S4 Fe1 S2 104.58(13) . .
S2 Fe1 S2 109.66(11) 3_565 .
S1 Fe1 S2 104.23(13) . .
S4 Fe1 Fe1 124.81(13) . 3_565
S2 Fe1 Fe1 56.64(10) 3_565 3_565
S1 Fe1 Fe1 122.38(13) . 3_565
S2 Fe1 Fe1 53.01(10) . 3_565
S4 Fe1 Fe2 102.52(11) . .
S2 Fe1 Fe2 143.09(12) 3_565 .
S1 Fe1 Fe2 53.72(10) . .
S2 Fe1 Fe2 54.68(9) . .
Fe1 Fe1 Fe2 99.52(10) 3_565 .
S4 Fe1 Fe3 53.47(10) . .
S2 Fe1 Fe3 144.19(12) 3_565 .
S1 Fe1 Fe3 103.49(11) . .
S2 Fe1 Fe3 54.75(9) . .
Fe1 Fe1 Fe3 100.14(9) 3_565 .
Fe2 Fe1 Fe3 59.39(6) . .
S4 Fe1 Mo1 56.26(9) . .
S2 Fe1 Mo1 147.38(11) 3_565 .
S1 Fe1 Mo1 57.23(9) . .
S2 Fe1 Mo1 102.95(10) . .
Fe1 Fe1 Mo1 155.95(11) 3_565 .
Fe2 Fe1 Mo1 59.71(6) . .
Fe3 Fe1 Mo1 59.92(6) . .
N3 Fe3 S4 112.9(4) . .
N3 Fe3 S3 117.3(4) . .
S4 Fe3 S3 110.19(13) . .
N3 Fe3 S2 106.3(4) . .
S4 Fe3 S2 103.72(13) . .
S3 Fe3 S2 105.14(14) . .
N3 Fe3 Fe2 143.5(4) . .
S4 Fe3 Fe2 102.54(11) . .
S3 Fe3 Fe2 53.57(10) . .
S2 Fe3 Fe2 55.00(9) . .
N3 Fe3 Fe1 139.2(4) . .
S4 Fe3 Fe1 52.62(10) . .
S3 Fe3 Fe1 103.15(11) . .
S2 Fe3 Fe1 54.69(9) . .
Fe2 Fe3 Fe1 60.23(6) . .
N3 Fe3 Mo1 150.5(4) . .
S4 Fe3 Mo1 56.17(9) . .
S3 Fe3 Mo1 55.97(9) . .
S2 Fe3 Mo1 103.11(10) . .
Fe2 Fe3 Mo1 60.07(6) . .
Fe1 Fe3 Mo1 60.18(6) . .
N2 Fe2 S3 110.5(4) . .
N2 Fe2 S1 116.8(4) . .
S3 Fe2 S1 111.53(13) . .
N2 Fe2 S2 107.8(3) . .
S3 Fe2 S2 105.99(13) . .
S1 Fe2 S2 103.47(13) . .
N2 Fe2 Fe3 139.4(4) . .
S3 Fe2 Fe3 54.29(10) . .
S1 Fe2 Fe3 103.56(11) . .
S2 Fe2 Fe3 55.19(10) . .
N2 Fe2 Mo1 148.5(3) . .
S3 Fe2 Mo1 56.32(9) . .
S1 Fe2 Mo1 57.28(9) . .
S2 Fe2 Mo1 103.60(10) . .
Fe3 Fe2 Mo1 60.48(6) . .
N2 Fe2 Fe1 145.0(3) . .
S3 Fe2 Fe1 103.87(11) . .
S1 Fe2 Fe1 52.78(9) . .
S2 Fe2 Fe1 54.80(9) . .
Fe3 Fe2 Fe1 60.39(6) . .
Mo1 Fe2 Fe1 60.37(6) . .
Fe1 S2 Fe2 125.94(15) 3_565 .
Fe1 S2 Fe1 70.34(11) 3_565 .
Fe2 S2 Fe1 70.52(11) . .
Fe1 S2 Fe3 126.89(16) 3_565 .
Fe2 S2 Fe3 69.80(11) . .
Fe1 S2 Fe3 70.56(11) . .
Fe1 S4 Fe3 73.91(11) . .
Fe1 S4 Mo1 72.05(11) . .
Fe3 S4 Mo1 71.41(11) . .
Fe2 S3 Fe3 72.15(11) . .
Fe2 S3 Mo1 71.07(10) . .
Fe3 S3 Mo1 71.05(11) . .
Fe1 S1 Fe2 73.50(11) . .
Fe1 S1 Mo1 71.24(10) . .
Fe2 S1 Mo1 70.24(10) . .
C57 P1 C13 106.1(8) . .
C57 P1 C10 104.7(8) . .
C13 P1 C10 102.6(7) . .
C57 P1 Mo1 113.0(6) . .
C13 P1 Mo1 114.0(5) . .
C10 P1 Mo1 115.3(5) . .
C6 O2 Mo1 113.4(8) . .
C1 O1 Mo1 114.0(8) . .
C3 C4 C5 120.6(11) . .
C3 C4 Cl3 121.3(10) . .
C5 C4 Cl3 118.1(11) . .
C28 N1 C24 111.5(11) . .
C28 N1 C20 105.9(10) . .
C24 N1 C20 111.5(10) . .
C28 N1 C16 112.0(11) . .
C24 N1 C16 107.0(10) . .
C20 N1 C16 109.0(10) . .
C2 C3 C4 119.9(11) . .
C2 C3 Cl2 120.3(11) . .
C4 C3 Cl2 119.7(10) . .
N4 N2 Fe2 132.9(10) . .
O2 C6 C5 122.5(12) . .
O2 C6 C1 117.4(11) . .
C5 C6 C1 120.2(12) . .
O1 C1 C2 123.0(12) . .
O1 C1 C6 117.8(11) . .
C2 C1 C6 119.1(12) . .
C3 C2 C1 121.1(12) . .
C3 C2 Cl1 121.3(10) . .
C1 C2 Cl1 117.6(10) . .
N1 C24 C25 113.3(10) . .
C30 C29 C28 110.2(13) . .
N1 C28 C29 116.0(11) . .
C26 C25 C24 109.1(11) . .
N6 N3 Fe3 138.8(11) . .
C6 C5 C4 118.9(13) . .
C6 C5 Cl4 120.0(11) . .
C4 C5 Cl4 121.1(10) . .
C27 C26 C25 112.1(12) . .
C21 C20 N1 116.0(11) . .
C20 C21 C22 108.7(12) . .
C17 C16 N1 115.4(12) . .
C31 C30 C29 111.7(19) . .
C16 C17 C18 111.1(16) . .
C23 C22 C21 112.2(12) . .
C17 C18 C19 109.9(19) . .
C14 C13 P1 119.5(11) . .
C11 C10 P1 117.1(10) . .
C10 C11 C12 111.8(13) . .
C13 C14 C15 111.1(14) . .
N3 N6 N7 177.2(18) . .
N5 N4 N2 176.9(16) . .
N12A C32 C40 115.0(15) . .
N12B N12A C53 100(2) . .
N12B N12A C32 133.8(18) . .
C53 N12A C32 125.3(19) . .
N12B N12A C67 45.1(14) . .
C53 N12A C67 109.1(17) . .
C32 N12A C67 103.7(12) . .
C40 C34 C42 105(2) . .
C66 C35 C38A 137(3) . .
C66 C35 C38B 128(3) . .
C38A C35 C38B 84(3) . .
C60 C37 C61B 122(3) . .
C35 C38A C38B 53(2) . .
C34 C40 C32 113(2) . .
C46 C45 C44 101(2) . .
C45 C44 C53 104(2) . .
C55 C48 C49 121(2) . .
C49 C50 C51 125(2) . .
C54 C51 C50 121(2) . .
C50 C49 C48 116(2) . .
C51 C54 C55 118(2) . .
C51 C54 C56 125(2) . .
C55 C54 C56 117(2) . .
C48 C55 C54 119(2) . .
N12A C53 C44 109(3) . .
N12A C53 N12B 37.9(13) . .
C44 C53 N12B 127(2) . .
C58B C57 C58A 98(3) . .
C58B C57 P1 126(2) . .
C58A C57 P1 124.6(17) . .
C57 C58A C59A 114(2) . .
C57 C58A C58B 35.7(14) . .
C59A C58A C58B 80(2) . .
C59B C59A C58A 107(3) . .
C61B C61C C61A 59(4) . .
C61B C61C N12B 126(4) . .
C61A C61C N12B 86(4) . .
C67 C66 C35 110(3) . .
C67 C66 N12B 52.2(18) . .
C35 C66 N12B 152(3) . .
C62 C65 C63 117(3) . .
N12B C62 C65 113(3) . .
N12A N12B C67 94(2) . .
N12A N12B C62 110(2) . .
C67 N12B C62 128(3) . .
N12A N12B C61C 113(2) . .
C67 N12B C61C 104(2) . .
C62 N12B C61C 107(3) . .
N12A N12B C66 140(2) . .
C67 N12B C66 50.4(15) . .
C62 N12B C66 87(2) . .
C61C N12B C66 96(2) . .
N12A N12B C53 42.4(13) . .
C67 N12B C53 104.4(19) . .
C62 N12B C53 71(2) . .
C61C N12B C53 143(2) . .
C66 N12B C53 121(2) . .
C66 C67 N12B 77(2) . .
C66 C67 N12A 116(2) . .
N12B C67 N12A 41.2(13) . .
C57 C58B C59B 118(3) . .
C57 C58B C58A 46.7(19) . .
C59B C58B C58A 77(2) . .
C61B C61A C61C 48(4) . .
C35 C38B C38A 43.4(17) . .
C61C C61B C61A 73(4) . .
C61C C61B C37 118(4) . .
C61A C61B C37 85(4) . .
C59A C59B C58B 93(3) . .
C64A C63 C64C 112(5) . .
C64A C63 C64B 143(5) . .
C64C C63 C64B 99(4) . .
C64A C63 C65 110(4) . .
C64C C63 C65 98(4) . .
C64B C63 C65 85(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 2.113(8) .
Mo1 O2 2.126(8) .
Mo1 S3 2.362(3) .
Mo1 S4 2.363(3) .
Mo1 S1 2.401(3) .
Mo1 P1 2.583(4) .
Mo1 Fe2 2.685(2) .
Mo1 Fe3 2.696(2) .
Mo1 Fe1 2.703(2) .
Fe1 S4 2.229(4) .
Fe1 S2 2.231(4) 3_565
Fe1 S1 2.235(4) .
Fe1 S2 2.333(3) .
Fe1 Fe1 2.630(3) 3_565
Fe1 Fe2 2.691(2) .
Fe1 Fe3 2.696(2) .
Fe3 N3 1.949(12) .
Fe3 S4 2.254(4) .
Fe3 S3 2.276(4) .
Fe3 S2 2.335(4) .
Fe3 Fe2 2.668(2) .
Fe2 N2 1.962(11) .
Fe2 S3 2.255(4) .
Fe2 S1 2.263(4) .
Fe2 S2 2.329(4) .
S2 Fe1 2.231(4) 3_565
Cl4 C5 1.726(14) .
P1 C57 1.799(19) .
P1 C13 1.819(13) .
P1 C10 1.841(15) .
Cl1 C2 1.722(14) .
Cl3 C4 1.746(13) .
Cl2 C3 1.732(13) .
O2 C6 1.342(14) .
O1 C1 1.333(14) .
C4 C3 1.378(18) .
C4 C5 1.416(18) .
N1 C28 1.487(17) .
N1 C24 1.502(16) .
N1 C20 1.536(16) .
N1 C16 1.543(16) .
C3 C2 1.368(18) .
N2 N4 1.150(16) .
C6 C5 1.384(17) .
C6 C1 1.409(18) .
C1 C2 1.395(17) .
C24 C25 1.554(19) .
C29 C30 1.51(2) .
C29 C28 1.547(18) .
C25 C26 1.512(18) .
N3 N6 1.139(17) .
C26 C27 1.483(19) .
C20 C21 1.492(18) .
C23 C22 1.53(2) .
C21 C22 1.541(18) .
C16 C17 1.48(2) .
C30 C31 1.34(3) .
C17 C18 1.51(2) .
C18 C19 1.58(3) .
C13 C14 1.524(18) .
C10 C11 1.48(2) .
N5 N4 1.136(18) .
C11 C12 1.530(19) .
C14 C15 1.54(2) .
N6 N7 1.19(2) .
C32 N12A 1.51(2) .
C32 C40 1.54(3) .
N12A N12B 1.23(3) .
N12A C53 1.34(3) .
N12A C67 1.86(3) .
C34 C40 1.45(3) .
C34 C42 1.63(4) .
C35 C66 1.31(3) .
C35 C38A 1.32(3) .
C35 C38B 1.53(5) .
C37 C60 1.45(5) .
C37 C61B 1.66(5) .
C38A C38B 1.91(6) .
C45 C46 1.64(4) .
C45 C44 1.64(4) .
C44 C53 1.66(4) .
C48 C55 1.40(3) .
C48 C49 1.46(3) .
C50 C49 1.30(3) .
C50 C51 1.40(3) .
C51 C54 1.34(3) .
C54 C55 1.44(3) .
C54 C56 1.61(4) .
C53 N12B 1.97(4) .
C57 C58B 1.12(4) .
C57 C58A 1.40(3) .
C58A C59A 1.59(4) .
C58A C58B 1.91(5) .
C59A C59B 1.27(5) .
C61C C61B 1.02(5) .
C61C C61A 1.31(8) .
C61C N12B 1.61(5) .
C64A C63 1.18(5) .
C66 C67 1.28(3) .
C66 N12B 1.63(4) .
C65 C62 1.65(4) .
C65 C63 1.98(5) .
C62 N12B 1.51(5) .
N12B C67 1.32(3) .
C58B C59B 1.82(6) .
C64B C63 1.74(7) .
C61A C61B 1.18(8) .
C64C C63 1.37(6) .
