#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:56:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179039 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/01/4300168.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_4300168
loop_
_publ_author_name
'Frank Osterloh'
'Brent M. Segal'
'Catalina Achim'
'R. H. Holm'
_publ_contact_author             R.H.Holm
_publ_contact_author_address
;
   R.H.Holm
   Dept. of Chemistry and Chemical Biology 
   Harvard University 
   Cambridge, MA 02138
   USA
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_section_title
;
Reduced Mono-, Di-, and Tetracubane-Type Clusters Containing the
[MoFe3S4]2+ Core Stabilized by Tertiary Phosphine Ligation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              980
_journal_page_last               989
_journal_paper_doi               10.1021/ic991016x
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C316 H496 B3 Cl Fe14 Mo4 N8 O16 P12 S16'
_chemical_formula_weight         6781.35
_chemical_name_common
'[{(Meida)MoFe3S4(PCy3)3}4Fe2(mu-Cl)(CH3CN)2](BPh4)3.2CH3CN'
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.9623(3)
_cell_length_b                   32.9623(3)
_cell_length_c                   35.6578(4)
_cell_measurement_temperature    213(2)
_cell_volume                     38742.7(7)
_computing_cell_refinement       'SMART (Bruker, V4.050, 1995)'
_computing_data_collection       'ASTRO (Bruker, V4.050, 1995)'
_computing_data_reduction        'SAINT (Bruker, V5.A06, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998, ver 5.10)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            119695
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.970459
_exptl_absorpt_correction_T_min  0.777254
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular-block
_exptl_crystal_F_000             14980
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         12682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+247.3292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2373
_reflns_number_gt                9872
_reflns_number_total             12682
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               4300168
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.373033(18) 0.360168(19) -0.350957(17) 0.0314(2) Uani 1 1 d . . .
Fe1 Fe 0.45191(3) 0.38015(3) -0.34794(3) 0.0394(3) Uani 1 1 d . . .
Fe2 Fe 0.39781(3) 0.42594(3) -0.31391(3) 0.0401(3) Uani 1 1 d . . .
Fe3 Fe 0.40205(3) 0.42356(3) -0.38860(3) 0.0378(3) Uani 1 1 d . . .
Fe4 Fe 0.2500 0.2500 -0.42154(5) 0.0266(5) Uani 1 4 d S . .
Fe5 Fe 0.2500 0.2500 -0.28025(5) 0.0271(5) Uani 1 4 d S . .
S1 S 0.34566(6) 0.42624(6) -0.35380(5) 0.0377(5) Uani 1 1 d . . .
S2 S 0.41988(6) 0.35833(6) -0.40029(5) 0.0371(5) Uani 1 1 d . . .
S3 S 0.41512(6) 0.36254(6) -0.29731(6) 0.0412(5) Uani 1 1 d . . .
S4 S 0.44932(7) 0.44952(7) -0.34821(6) 0.0495(5) Uani 1 1 d . . .
P1 P 0.52120(6) 0.35637(7) -0.34657(6) 0.0445(5) Uani 1 1 d . . .
P2 P 0.37398(7) 0.46240(7) -0.26194(6) 0.0490(6) Uani 1 1 d . . .
P3 P 0.39096(7) 0.45257(6) -0.44931(6) 0.0452(5) Uani 1 1 d . . .
N1 N 0.37481(17) 0.29046(17) -0.34986(16) 0.0319(14) Uani 1 1 d . . .
N2 N 0.2500 0.2500 -0.4806(4) 0.042(3) Uani 1 4 d S . .
N3 N 0.2500 0.2500 -0.2215(3) 0.034(3) Uani 1 4 d S . .
O1 O 0.32685(14) 0.34272(14) -0.38957(13) 0.0345(12) Uani 1 1 d . . .
O2 O 0.29576(15) 0.29390(15) -0.42081(13) 0.0367(12) Uani 1 1 d . . .
O3 O 0.32484(14) 0.34393(15) -0.31414(14) 0.0381(12) Uani 1 1 d . . .
O4 O 0.29371(14) 0.29620(14) -0.28118(13) 0.0336(11) Uani 1 1 d . . .
Cl1 Cl 0.2500 0.2500 -0.35109(10) 0.0386(9) Uani 1 4 d S . .
C1 C 0.3226(2) 0.3057(2) -0.39876(19) 0.0317(17) Uani 1 1 d . . .
C2 C 0.3535(2) 0.2764(2) -0.3845(2) 0.0391(18) Uani 1 1 d . . .
H2A H 0.3736 0.2716 -0.4042 0.047 Uiso 1 1 calc R . .
H2B H 0.3401 0.2504 -0.3792 0.047 Uiso 1 1 calc R . .
C3 C 0.3521(2) 0.2777(2) -0.3157(2) 0.0402(19) Uani 1 1 d . . .
H3A H 0.3390 0.2516 -0.3208 0.048 Uiso 1 1 calc R . .
H3B H 0.3716 0.2735 -0.2953 0.048 Uiso 1 1 calc R . .
C4 C 0.3208(2) 0.3069(2) -0.3030(2) 0.0335(17) Uani 1 1 d . . .
C5 C 0.4157(2) 0.2710(2) -0.3489(2) 0.0408(19) Uani 1 1 d . . .
H5A H 0.4126 0.2418 -0.3485 0.061 Uiso 1 1 calc R . .
H5B H 0.4301 0.2797 -0.3266 0.061 Uiso 1 1 calc R . .
H5C H 0.4309 0.2790 -0.3710 0.061 Uiso 1 1 calc R . .
C6 C 0.5377(3) 0.3433(3) -0.2988(2) 0.054(2) Uani 1 1 d . . .
H6A H 0.5665 0.3349 -0.3002 0.064 Uiso 1 1 calc R . .
C7 C 0.5353(3) 0.3796(3) -0.2726(3) 0.067(3) Uani 1 1 d . . .
H7A H 0.5072 0.3892 -0.2714 0.080 Uiso 1 1 calc R . .
H7B H 0.5520 0.4017 -0.2826 0.080 Uiso 1 1 calc R . .
C8 C 0.5498(4) 0.3691(4) -0.2332(3) 0.096(4) Uani 1 1 d . . .
H8A H 0.5464 0.3927 -0.2168 0.116 Uiso 1 1 calc R . .
H8B H 0.5787 0.3621 -0.2339 0.116 Uiso 1 1 calc R . .
C9 C 0.5255(4) 0.3335(4) -0.2177(3) 0.092(4) Uani 1 1 d . . .
H9A H 0.5359 0.3263 -0.1929 0.111 Uiso 1 1 calc R . .
H9B H 0.4970 0.3416 -0.2148 0.111 Uiso 1 1 calc R . .
C10 C 0.5279(4) 0.2969(3) -0.2431(3) 0.079(3) Uani 1 1 d . . .
H10A H 0.5108 0.2751 -0.2331 0.095 Uiso 1 1 calc R . .
H10B H 0.5559 0.2870 -0.2441 0.095 Uiso 1 1 calc R . .
C11 C 0.5138(3) 0.3079(3) -0.2822(3) 0.056(2) Uani 1 1 d . . .
H11A H 0.4850 0.3150 -0.2814 0.067 Uiso 1 1 calc R . .
H11B H 0.5168 0.2842 -0.2986 0.067 Uiso 1 1 calc R . .
C12 C 0.5583(3) 0.3954(3) -0.3624(3) 0.058(2) Uani 1 1 d . . .
H12A H 0.5569 0.4174 -0.3436 0.069 Uiso 1 1 calc R . .
C13 C 0.5469(3) 0.4144(3) -0.3990(3) 0.071(3) Uani 1 1 d . . .
H13A H 0.5191 0.4248 -0.3974 0.085 Uiso 1 1 calc R . .
H13B H 0.5475 0.3937 -0.4188 0.085 Uiso 1 1 calc R . .
C14 C 0.5753(3) 0.4485(3) -0.4093(4) 0.086(4) Uani 1 1 d . . .
H14A H 0.5678 0.4590 -0.4341 0.103 Uiso 1 1 calc R . .
H14B H 0.5721 0.4706 -0.3912 0.103 Uiso 1 1 calc R . .
C15 C 0.6179(3) 0.4356(4) -0.4100(3) 0.082(3) Uani 1 1 d . . .
H15A H 0.6353 0.4592 -0.4145 0.099 Uiso 1 1 calc R . .
H15B H 0.6220 0.4164 -0.4306 0.099 Uiso 1 1 calc R . .
C16 C 0.6296(3) 0.4163(5) -0.3744(4) 0.104(5) Uani 1 1 d . . .
H16A H 0.6291 0.4368 -0.3545 0.125 Uiso 1 1 calc R . .
H16B H 0.6575 0.4064 -0.3766 0.125 Uiso 1 1 calc R . .
C17 C 0.6026(3) 0.3814(4) -0.3631(3) 0.076(3) Uani 1 1 d . . .
H17A H 0.6105 0.3716 -0.3382 0.091 Uiso 1 1 calc R . .
H17B H 0.6058 0.3590 -0.3810 0.091 Uiso 1 1 calc R . .
C18 C 0.5264(3) 0.3084(3) -0.3735(3) 0.066(3) Uani 1 1 d . . .
H18A H 0.5031 0.2916 -0.3656 0.079 Uiso 1 1 calc R . .
C19 C 0.5639(4) 0.2821(3) -0.3655(4) 0.087(3) Uani 1 1 d . . .
H19A H 0.5883 0.2947 -0.3761 0.105 Uiso 1 1 calc R . .
H19B H 0.5678 0.2790 -0.3384 0.105 Uiso 1 1 calc R . .
C20 C 0.5564(5) 0.2407(4) -0.3836(6) 0.132(6) Uani 1 1 d . . .
H20A H 0.5802 0.2234 -0.3799 0.158 Uiso 1 1 calc R . .
H20B H 0.5332 0.2276 -0.3715 0.158 Uiso 1 1 calc R . .
C21 C 0.5482(5) 0.2453(5) -0.4255(5) 0.136(7) Uani 1 1 d . . .
H21A H 0.5728 0.2554 -0.4377 0.163 Uiso 1 1 calc R . .
H21B H 0.5422 0.2185 -0.4360 0.163 Uiso 1 1 calc R . .
C22 C 0.5137(4) 0.2734(5) -0.4345(4) 0.115(5) Uani 1 1 d . . .
H22A H 0.4882 0.2617 -0.4255 0.139 Uiso 1 1 calc R . .
H22B H 0.5117 0.2770 -0.4617 0.139 Uiso 1 1 calc R . .
C23 C 0.5208(3) 0.3141(4) -0.4159(3) 0.076(3) Uani 1 1 d . . .
H23A H 0.4976 0.3320 -0.4206 0.091 Uiso 1 1 calc R . .
H23B H 0.5450 0.3269 -0.4266 0.091 Uiso 1 1 calc R . .
C24 C 0.3511(3) 0.5105(3) -0.2788(3) 0.062(2) Uani 1 1 d . . .
H24A H 0.3303 0.5024 -0.2973 0.074 Uiso 1 1 calc R . .
C25 C 0.3823(4) 0.5364(3) -0.3009(3) 0.087(3) Uani 1 1 d . . .
H25A H 0.3963 0.5194 -0.3194 0.105 Uiso 1 1 calc R . .
H25B H 0.4026 0.5475 -0.2836 0.105 Uiso 1 1 calc R . .
C26 C 0.3596(5) 0.5714(4) -0.3210(4) 0.116(5) Uani 1 1 d . . .
H26A H 0.3793 0.5884 -0.3342 0.140 Uiso 1 1 calc R . .
H26B H 0.3411 0.5599 -0.3397 0.140 Uiso 1 1 calc R . .
C27 C 0.3368(5) 0.5963(4) -0.2956(5) 0.115(5) Uani 1 1 d . . .
H27A H 0.3216 0.6166 -0.3100 0.138 Uiso 1 1 calc R . .
H27B H 0.3556 0.6108 -0.2791 0.138 Uiso 1 1 calc R . .
C28 C 0.3071(4) 0.5718(4) -0.2717(4) 0.104(4) Uani 1 1 d . . .
H28A H 0.2859 0.5603 -0.2878 0.125 Uiso 1 1 calc R . .
H28B H 0.2940 0.5897 -0.2534 0.125 Uiso 1 1 calc R . .
C29 C 0.3293(3) 0.5370(3) -0.2508(3) 0.081(3) Uani 1 1 d . . .
H29A H 0.3489 0.5484 -0.2330 0.097 Uiso 1 1 calc R . .
H29B H 0.3097 0.5207 -0.2367 0.097 Uiso 1 1 calc R . .
C30 C 0.4135(3) 0.4773(3) -0.2274(3) 0.062(3) Uani 1 1 d . . .
H30A H 0.4235 0.5041 -0.2361 0.075 Uiso 1 1 calc R . .
C31 C 0.4491(3) 0.4512(4) -0.2277(3) 0.084(4) Uani 1 1 d . . .
H31A H 0.4603 0.4502 -0.2531 0.101 Uiso 1 1 calc R . .
H31B H 0.4410 0.4236 -0.2207 0.101 Uiso 1 1 calc R . .
C32 C 0.4829(3) 0.4662(5) -0.2000(3) 0.098(4) Uani 1 1 d . . .
H32A H 0.5048 0.4461 -0.1991 0.117 Uiso 1 1 calc R . .
H32B H 0.4943 0.4917 -0.2093 0.117 Uiso 1 1 calc R . .
C33 C 0.4669(3) 0.4726(4) -0.1617(3) 0.078(3) Uani 1 1 d . . .
H33A H 0.4882 0.4842 -0.1459 0.094 Uiso 1 1 calc R . .
H33B H 0.4590 0.4464 -0.1509 0.094 Uiso 1 1 calc R . .
C34 C 0.4309(4) 0.5005(4) -0.1619(3) 0.079(3) Uani 1 1 d . . .
H34A H 0.4394 0.5276 -0.1701 0.094 Uiso 1 1 calc R . .
H34B H 0.4200 0.5028 -0.1365 0.094 Uiso 1 1 calc R . .
C35 C 0.3981(3) 0.4848(3) -0.1880(2) 0.063(3) Uani 1 1 d . . .
H35A H 0.3872 0.4594 -0.1778 0.075 Uiso 1 1 calc R . .
H35B H 0.3758 0.5045 -0.1889 0.075 Uiso 1 1 calc R . .
C36 C 0.3328(3) 0.4377(3) -0.2357(2) 0.054(2) Uani 1 1 d . . .
H36A H 0.3271 0.4546 -0.2133 0.065 Uiso 1 1 calc R . .
C37 C 0.2930(3) 0.4347(3) -0.2585(3) 0.065(3) Uani 1 1 d . . .
H37A H 0.2853 0.4616 -0.2678 0.078 Uiso 1 1 calc R . .
H37B H 0.2970 0.4168 -0.2802 0.078 Uiso 1 1 calc R . .
C38 C 0.2595(3) 0.4179(3) -0.2335(3) 0.075(3) Uani 1 1 d . . .
H38A H 0.2546 0.4368 -0.2128 0.090 Uiso 1 1 calc R . .
H38B H 0.2344 0.4157 -0.2481 0.090 Uiso 1 1 calc R . .
C39 C 0.2702(3) 0.3770(4) -0.2178(3) 0.078(3) Uani 1 1 d . . .
H39A H 0.2714 0.3573 -0.2383 0.094 Uiso 1 1 calc R . .
H39B H 0.2487 0.3684 -0.2006 0.094 Uiso 1 1 calc R . .
C40 C 0.3107(4) 0.3772(4) -0.1970(3) 0.085(3) Uani 1 1 d . . .
H40A H 0.3181 0.3494 -0.1901 0.102 Uiso 1 1 calc R . .
H40B H 0.3081 0.3931 -0.1739 0.102 Uiso 1 1 calc R . .
C41 C 0.3443(3) 0.3956(3) -0.2217(3) 0.062(3) Uani 1 1 d . . .
H41A H 0.3695 0.3974 -0.2072 0.075 Uiso 1 1 calc R . .
H41B H 0.3492 0.3778 -0.2432 0.075 Uiso 1 1 calc R . .
C42 C 0.3789(3) 0.5074(3) -0.4455(3) 0.057(2) Uani 1 1 d . . .
H42A H 0.3529 0.5091 -0.4316 0.068 Uiso 1 1 calc R . .
C43 C 0.3715(4) 0.5289(3) -0.4830(3) 0.073(3) Uani 1 1 d . . .
H43A H 0.3496 0.5149 -0.4964 0.088 Uiso 1 1 calc R . .
H43B H 0.3961 0.5272 -0.4983 0.088 Uiso 1 1 calc R . .
C44 C 0.3599(4) 0.5737(3) -0.4776(4) 0.086(4) Uani 1 1 d . . .
H44A H 0.3571 0.5868 -0.5021 0.103 Uiso 1 1 calc R . .
H44B H 0.3338 0.5755 -0.4645 0.103 Uiso 1 1 calc R . .
C45 C 0.3924(4) 0.5953(3) -0.4548(3) 0.087(4) Uani 1 1 d . . .
H45A H 0.4179 0.5957 -0.4690 0.104 Uiso 1 1 calc R . .
H45B H 0.3841 0.6235 -0.4503 0.104 Uiso 1 1 calc R . .
C46 C 0.3988(4) 0.5742(3) -0.4182(3) 0.078(3) Uani 1 1 d . . .
H46A H 0.4206 0.5879 -0.4045 0.094 Uiso 1 1 calc R . .
H46B H 0.3740 0.5765 -0.4032 0.094 Uiso 1 1 calc R . .
C47 C 0.4095(3) 0.5304(3) -0.4225(3) 0.069(3) Uani 1 1 d . . .
H47A H 0.4114 0.5180 -0.3976 0.083 Uiso 1 1 calc R . .
H47B H 0.4362 0.5282 -0.4344 0.083 Uiso 1 1 calc R . .
C48 C 0.4351(3) 0.4500(3) -0.4819(2) 0.057(2) Uani 1 1 d . . .
H48A H 0.4504 0.4756 -0.4781 0.068 Uiso 1 1 calc R . .
C49 C 0.4646(3) 0.4162(3) -0.4725(3) 0.066(3) Uani 1 1 d . . .
H49A H 0.4508 0.3900 -0.4752 0.079 Uiso 1 1 calc R . .
H49B H 0.4730 0.4189 -0.4462 0.079 Uiso 1 1 calc R . .
C50 C 0.5024(3) 0.4165(3) -0.4976(3) 0.073(3) Uani 1 1 d . . .
H50A H 0.5185 0.4408 -0.4923 0.088 Uiso 1 1 calc R . .
H50B H 0.5191 0.3927 -0.4920 0.088 Uiso 1 1 calc R . .
C51 C 0.4904(3) 0.4160(3) -0.5389(3) 0.071(3) Uani 1 1 d . . .
H51A H 0.5149 0.4185 -0.5543 0.085 Uiso 1 1 calc R . .
H51B H 0.4776 0.3900 -0.5449 0.085 Uiso 1 1 calc R . .
C52 C 0.4620(3) 0.4497(3) -0.5483(3) 0.072(3) Uani 1 1 d . . .
H52A H 0.4540 0.4474 -0.5747 0.087 Uiso 1 1 calc R . .
H52B H 0.4758 0.4757 -0.5450 0.087 Uiso 1 1 calc R . .
C53 C 0.4245(3) 0.4488(3) -0.5241(2) 0.057(2) Uani 1 1 d . . .
H53A H 0.4091 0.4240 -0.5295 0.068 Uiso 1 1 calc R . .
H53B H 0.4073 0.4721 -0.5303 0.068 Uiso 1 1 calc R . .
C54 C 0.3469(3) 0.4294(2) -0.4736(2) 0.047(2) Uani 1 1 d . . .
H54A H 0.3456 0.4414 -0.4990 0.056 Uiso 1 1 calc R . .
C55 C 0.3066(3) 0.4376(3) -0.4546(3) 0.058(2) Uani 1 1 d . . .
H55A H 0.3070 0.4263 -0.4292 0.070 Uiso 1 1 calc R . .
H55B H 0.3024 0.4670 -0.4526 0.070 Uiso 1 1 calc R . .
C56 C 0.2721(3) 0.4190(3) -0.4765(3) 0.064(3) Uani 1 1 d . . .
H56A H 0.2467 0.4236 -0.4628 0.077 Uiso 1 1 calc R . .
H56B H 0.2699 0.4327 -0.5008 0.077 Uiso 1 1 calc R . .
C57 C 0.2771(3) 0.3740(3) -0.4831(3) 0.063(3) Uani 1 1 d . . .
H57A H 0.2753 0.3595 -0.4591 0.075 Uiso 1 1 calc R . .
H57B H 0.2552 0.3641 -0.4994 0.075 Uiso 1 1 calc R . .
C58 C 0.3175(3) 0.3656(3) -0.5012(3) 0.059(2) Uani 1 1 d . . .
H58A H 0.3178 0.3773 -0.5264 0.071 Uiso 1 1 calc R . .
H58B H 0.3212 0.3362 -0.5036 0.071 Uiso 1 1 calc R . .
C59 C 0.3530(3) 0.3833(3) -0.4784(3) 0.053(2) Uani 1 1 d . . .
H59A H 0.3786 0.3781 -0.4915 0.064 Uiso 1 1 calc R . .
H59B H 0.3542 0.3702 -0.4538 0.064 Uiso 1 1 calc R . .
C60 C 0.2500 0.2500 -0.5104(8) 0.117(10) Uani 1 4 d S . .
C61 C 0.2500 0.2500 -0.5516(8) 0.32(4) Uani 1 4 d S . .
C62 C 0.2500 0.2500 -0.1923(9) 0.113(9) Uani 1 4 d S . .
C63 C 0.2500 0.2500 -0.1496(8) 0.27(3) Uani 1 4 d S . .
B1 B 0.2693(6) 0.5142(6) -0.0936(5) 0.079(5) Uani 0.737(6) 1 d P . .
C64 C 0.2664(3) 0.5466(3) -0.0566(3) 0.076(4) Uani 0.737(6) 1 d PG . .
C65 C 0.3007(3) 0.5552(3) -0.0354(3) 0.083(5) Uani 0.737(6) 1 d PG . .
H65A H 0.3245 0.5399 -0.0386 0.100 Uiso 0.737(6) 1 calc PR . .
C66 C 0.2999(4) 0.5865(4) -0.0092(3) 0.105(6) Uani 0.737(6) 1 d PG . .
H66A H 0.3230 0.5923 0.0052 0.126 Uiso 0.737(6) 1 calc PR . .
C67 C 0.2647(5) 0.6092(3) -0.0044(3) 0.125(8) Uani 0.737(6) 1 d PG . .
H67A H 0.2641 0.6303 0.0133 0.150 Uiso 0.737(6) 1 calc PR . .
C68 C 0.2304(4) 0.6006(4) -0.0256(4) 0.114(7) Uani 0.737(6) 1 d PG . .
H68A H 0.2067 0.6159 -0.0223 0.137 Uiso 0.737(6) 1 calc PR . .
C69 C 0.2313(3) 0.5693(4) -0.0518(3) 0.092(5) Uani 0.737(6) 1 d PG . .
H69A H 0.2081 0.5635 -0.0661 0.110 Uiso 0.737(6) 1 calc PR . .
C70 C 0.2849(4) 0.5442(4) -0.1284(4) 0.070(4) Uani 0.737(6) 1 d P . .
C71 C 0.2572(5) 0.5654(5) -0.1497(3) 0.073(4) Uani 0.737(6) 1 d P . .
H71A H 0.2297 0.5581 -0.1482 0.088 Uiso 0.737(6) 1 calc PR . .
C72 C 0.2675(7) 0.5958(6) -0.1725(6) 0.113(7) Uani 0.737(6) 1 d P . .
H72A H 0.2476 0.6109 -0.1852 0.136 Uiso 0.737(6) 1 calc PR . .
C73 C 0.3105(7) 0.6050(6) -0.1772(6) 0.120(7) Uani 0.737(6) 1 d P . .
H73A H 0.3198 0.6253 -0.1937 0.144 Uiso 0.737(6) 1 calc PR . .
C74 C 0.3369(7) 0.5820(6) -0.1556(6) 0.113(7) Uani 0.737(6) 1 d P . .
H74A H 0.3650 0.5866 -0.1576 0.135 Uiso 0.737(6) 1 calc PR . .
C75 C 0.3242(5) 0.5552(6) -0.1336(5) 0.084(5) Uani 0.737(6) 1 d P . .
H75A H 0.3438 0.5413 -0.1194 0.101 Uiso 0.737(6) 1 calc PR . .
C76 C 0.3013(4) 0.4767(4) -0.0846(4) 0.069(4) Uani 0.737(6) 1 d P . .
C77 C 0.3249(4) 0.4575(5) -0.1101(4) 0.071(4) Uani 0.737(6) 1 d P . .
H77A H 0.3252 0.4683 -0.1346 0.085 Uiso 0.737(6) 1 calc PR . .
C78 C 0.3481(5) 0.4243(4) -0.1037(4) 0.073(4) Uani 0.737(6) 1 d P . .
H78A H 0.3666 0.4144 -0.1216 0.088 Uiso 0.737(6) 1 calc PR . .
C79 C 0.3431(5) 0.4063(5) -0.0704(6) 0.093(5) Uani 0.737(6) 1 d P . .
H79A H 0.3556 0.3810 -0.0664 0.112 Uiso 0.737(6) 1 calc PR . .
C80 C 0.3202(4) 0.4234(4) -0.0409(4) 0.070(4) Uani 0.737(6) 1 d P . .
H80A H 0.3184 0.4109 -0.0172 0.084 Uiso 0.737(6) 1 calc PR . .
C81 C 0.3008(4) 0.4588(5) -0.0485(4) 0.071(4) Uani 0.737(6) 1 d P . .
H81A H 0.2865 0.4719 -0.0291 0.085 Uiso 0.737(6) 1 calc PR . .
C82 C 0.2265(4) 0.4913(4) -0.1035(4) 0.071(4) Uani 0.737(6) 1 d P . .
C83 C 0.2212(5) 0.4771(5) -0.1399(4) 0.080(4) Uani 0.737(6) 1 d P . .
H83A H 0.2397 0.4834 -0.1591 0.096 Uiso 0.737(6) 1 calc PR . .
C84 C 0.1860(6) 0.4527(6) -0.1468(6) 0.099(6) Uani 0.737(6) 1 d P . .
H84A H 0.1832 0.4423 -0.1712 0.119 Uiso 0.737(6) 1 calc PR . .
C85 C 0.1573(6) 0.4431(5) -0.1229(6) 0.091(5) Uani 0.737(6) 1 d P . .
H85A H 0.1336 0.4290 -0.1292 0.109 Uiso 0.737(6) 1 calc PR . .
C86 C 0.1663(5) 0.4563(5) -0.0877(6) 0.092(5) Uani 0.737(6) 1 d P . .
H86A H 0.1489 0.4478 -0.0683 0.111 Uiso 0.737(6) 1 calc PR . .
C87 C 0.1979(4) 0.4804(5) -0.0778(5) 0.082(5) Uani 0.737(6) 1 d P . .
H87A H 0.2001 0.4897 -0.0529 0.098 Uiso 0.737(6) 1 calc PR . .
N4 N 0.1943(12) 0.3242(13) -0.1112(12) 0.201(16) Uani 0.50 1 d P . .
C88 C 0.2464(7) 0.3782(7) -0.1004(6) 0.076(6) Uani 0.50 1 d P . .
H88A H 0.2661 0.3702 -0.0817 0.114 Uiso 0.50 1 calc PR . .
H88B H 0.2326 0.4026 -0.0922 0.114 Uiso 0.50 1 calc PR . .
H88C H 0.2601 0.3834 -0.1240 0.114 Uiso 0.50 1 calc PR . .
C89 C 0.2199(11) 0.3491(11) -0.1049(9) 0.135(14) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
B B 0.0013 0.0007 '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'
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
O3 Mo1 O1 78.32(19) . . ?
O3 Mo1 N1 75.95(19) . . ?
O1 Mo1 N1 76.09(19) . . ?
O3 Mo1 S2 161.57(15) . . ?
O1 Mo1 S2 88.78(14) . . ?
N1 Mo1 S2 88.29(15) . . ?
O3 Mo1 S1 88.46(14) . . ?
O1 Mo1 S1 87.03(14) . . ?
N1 Mo1 S1 158.91(15) . . ?
S2 Mo1 S1 104.11(7) . . ?
O3 Mo1 S3 86.98(14) . . ?
O1 Mo1 S3 161.91(14) . . ?
N1 Mo1 S3 90.25(15) . . ?
S2 Mo1 S3 102.81(7) . . ?
S1 Mo1 S3 103.22(7) . . ?
O3 Mo1 Fe3 140.94(14) . . ?
O1 Mo1 Fe3 98.20(13) . . ?
N1 Mo1 Fe3 141.65(14) . . ?
S2 Mo1 Fe3 53.45(5) . . ?
S1 Mo1 Fe3 52.49(5) . . ?
S3 Mo1 Fe3 99.86(6) . . ?
O3 Mo1 Fe2 97.32(14) . . ?
O1 Mo1 Fe2 139.29(13) . . ?
N1 Mo1 Fe2 142.78(15) . . ?
S2 Mo1 Fe2 101.03(6) . . ?
S1 Mo1 Fe2 52.27(5) . . ?
S3 Mo1 Fe2 52.60(6) . . ?
Fe3 Mo1 Fe2 60.10(4) . . ?
O3 Mo1 Fe1 139.43(14) . . ?
O1 Mo1 Fe1 141.61(14) . . ?
N1 Mo1 Fe1 102.70(15) . . ?
S2 Mo1 Fe1 52.97(5) . . ?
S1 Mo1 Fe1 98.38(6) . . ?
S3 Mo1 Fe1 52.49(5) . . ?
Fe3 Mo1 Fe1 58.64(4) . . ?
Fe2 Mo1 Fe1 58.94(4) . . ?
S3 Fe1 S2 109.18(8) . . ?
S3 Fe1 S4 103.94(9) . . ?
S2 Fe1 S4 107.26(9) . . ?
S3 Fe1 P1 114.19(9) . . ?
S2 Fe1 P1 110.78(8) . . ?
S4 Fe1 P1 111.08(9) . . ?
S3 Fe1 Fe3 104.30(7) . . ?
S2 Fe1 Fe3 54.80(6) . . ?
S4 Fe1 Fe3 55.10(7) . . ?
P1 Fe1 Fe3 141.47(7) . . ?
S3 Fe1 Fe2 54.07(6) . . ?
S2 Fe1 Fe2 104.27(7) . . ?
S4 Fe1 Fe2 53.40(6) . . ?
P1 Fe1 Fe2 144.82(7) . . ?
Fe3 Fe1 Fe2 61.09(4) . . ?
S3 Fe1 Mo1 56.43(6) . . ?
S2 Fe1 Mo1 55.72(5) . . ?
S4 Fe1 Mo1 102.05(7) . . ?
P1 Fe1 Mo1 146.85(7) . . ?
Fe3 Fe1 Mo1 60.25(4) . . ?
Fe2 Fe1 Mo1 60.20(4) . . ?
S1 Fe2 S4 103.60(9) . . ?
S1 Fe2 S3 111.59(8) . . ?
S4 Fe2 S3 105.97(9) . . ?
S1 Fe2 P2 104.10(9) . . ?
S4 Fe2 P2 120.62(9) . . ?
S3 Fe2 P2 110.73(9) . . ?
S1 Fe2 Fe1 103.33(7) . . ?
S4 Fe2 Fe1 55.38(7) . . ?
S3 Fe2 Fe1 54.25(6) . . ?
P2 Fe2 Fe1 152.28(8) . . ?
S1 Fe2 Mo1 56.76(6) . . ?
S4 Fe2 Mo1 104.16(7) . . ?
S3 Fe2 Mo1 56.77(6) . . ?
P2 Fe2 Mo1 134.90(7) . . ?
Fe1 Fe2 Mo1 60.86(4) . . ?
S1 Fe2 Fe3 53.42(6) . . ?
S4 Fe2 Fe3 54.79(6) . . ?
S3 Fe2 Fe3 102.85(7) . . ?
P2 Fe2 Fe3 145.25(8) . . ?
Fe1 Fe2 Fe3 59.18(4) . . ?
Mo1 Fe2 Fe3 59.85(3) . . ?
S1 Fe3 S2 110.78(8) . . ?
S1 Fe3 S4 101.65(9) . . ?
S2 Fe3 S4 107.08(9) . . ?
S1 Fe3 P3 111.03(9) . . ?
S2 Fe3 P3 104.59(8) . . ?
S4 Fe3 P3 121.59(9) . . ?
S1 Fe3 Fe1 103.65(7) . . ?
S2 Fe3 Fe1 54.60(6) . . ?
S4 Fe3 Fe1 55.12(7) . . ?
P3 Fe3 Fe1 144.58(8) . . ?
S1 Fe3 Mo1 56.81(6) . . ?
S2 Fe3 Mo1 56.04(5) . . ?
S4 Fe3 Mo1 102.75(7) . . ?
P3 Fe3 Mo1 135.61(7) . . ?
Fe1 Fe3 Mo1 61.12(4) . . ?
S1 Fe3 Fe2 53.24(6) . . ?
S2 Fe3 Fe2 103.00(7) . . ?
S4 Fe3 Fe2 52.86(6) . . ?
P3 Fe3 Fe2 151.97(7) . . ?
Fe1 Fe3 Fe2 59.73(4) . . ?
Mo1 Fe3 Fe2 60.05(3) . . ?
O2 Fe4 O2 178.6(3) 4 3 ?
O2 Fe4 O2 89.992(4) 4 . ?
O2 Fe4 O2 89.995(4) 3 . ?
O2 Fe4 O2 89.990(4) 4 2 ?
O2 Fe4 O2 89.987(4) 3 2 ?
O2 Fe4 O2 178.6(3) . 2 ?
O2 Fe4 N2 90.71(14) 4 . ?
O2 Fe4 N2 90.71(14) 3 . ?
O2 Fe4 N2 90.71(14) . . ?
O2 Fe4 N2 90.71(14) 2 . ?
O2 Fe4 Cl1 89.29(14) 4 . ?
O2 Fe4 Cl1 89.29(14) 3 . ?
O2 Fe4 Cl1 89.29(14) . . ?
O2 Fe4 Cl1 89.29(14) 2 . ?
N2 Fe4 Cl1 180.000(1) . . ?
N3 Fe5 O4 90.90(14) . 4 ?
N3 Fe5 O4 90.90(14) . 3 ?
O4 Fe5 O4 178.2(3) 4 3 ?
N3 Fe5 O4 90.90(14) . . ?
O4 Fe5 O4 89.985(5) 4 . ?
O4 Fe5 O4 89.991(5) 3 . ?
N3 Fe5 O4 90.90(14) . 2 ?
O4 Fe5 O4 89.985(5) 4 2 ?
O4 Fe5 O4 89.982(5) 3 2 ?
O4 Fe5 O4 178.2(3) . 2 ?
N3 Fe5 Cl1 180.0 . . ?
O4 Fe5 Cl1 89.10(14) 4 . ?
O4 Fe5 Cl1 89.10(14) 3 . ?
O4 Fe5 Cl1 89.10(14) . . ?
O4 Fe5 Cl1 89.10(14) 2 . ?
Fe2 S1 Fe3 73.34(7) . . ?
Fe2 S1 Mo1 70.96(6) . . ?
Fe3 S1 Mo1 70.71(6) . . ?
Fe1 S2 Fe3 70.60(7) . . ?
Fe1 S2 Mo1 71.31(6) . . ?
Fe3 S2 Mo1 70.51(6) . . ?
Fe2 S3 Fe1 71.68(7) . . ?
Fe2 S3 Mo1 70.63(6) . . ?
Fe1 S3 Mo1 71.08(6) . . ?
Fe2 S4 Fe3 72.34(7) . . ?
Fe2 S4 Fe1 71.23(7) . . ?
Fe3 S4 Fe1 69.78(7) . . ?
C6 P1 C18 104.6(5) . . ?
C6 P1 C12 104.4(4) . . ?
C18 P1 C12 111.7(5) . . ?
C6 P1 Fe1 112.0(3) . . ?
C18 P1 Fe1 110.7(3) . . ?
C12 P1 Fe1 113.0(3) . . ?
C36 P2 C24 104.1(4) . . ?
C36 P2 C30 107.3(4) . . ?
C24 P2 C30 105.8(5) . . ?
C36 P2 Fe2 115.0(3) . . ?
C24 P2 Fe2 108.6(3) . . ?
C30 P2 Fe2 115.1(3) . . ?
C54 P3 C42 105.5(4) . . ?
C54 P3 C48 107.6(4) . . ?
C42 P3 C48 104.9(4) . . ?
C54 P3 Fe3 112.2(3) . . ?
C42 P3 Fe3 110.9(3) . . ?
C48 P3 Fe3 115.2(3) . . ?
C3 N1 C5 108.2(5) . . ?
C3 N1 C2 110.6(6) . . ?
C5 N1 C2 108.1(6) . . ?
C3 N1 Mo1 106.5(4) . . ?
C5 N1 Mo1 116.9(4) . . ?
C2 N1 Mo1 106.5(4) . . ?
C60 N2 Fe4 180.000(3) . . ?
C62 N3 Fe5 180.000(1) . . ?
C1 O1 Mo1 120.2(4) . . ?
C1 O2 Fe4 137.4(5) . . ?
C4 O3 Mo1 120.3(5) . . ?
C4 O4 Fe5 135.6(5) . . ?
Fe4 Cl1 Fe5 180.0 . . ?
O2 C1 O1 122.6(7) . . ?
O2 C1 C2 119.9(6) . . ?
O1 C1 C2 117.3(6) . . ?
C1 C2 N1 113.6(6) . . ?
C4 C3 N1 114.6(6) . . ?
O4 C4 O3 122.6(7) . . ?
O4 C4 C3 120.7(6) . . ?
O3 C4 C3 116.6(6) . . ?
C7 C6 C11 109.7(8) . . ?
C7 C6 P1 111.6(6) . . ?
C11 C6 P1 112.6(6) . . ?
C6 C7 C8 111.8(9) . . ?
C7 C8 C9 110.1(9) . . ?
C10 C9 C8 111.7(10) . . ?
C9 C10 C11 110.2(9) . . ?
C10 C11 C6 112.4(8) . . ?
C13 C12 C17 110.5(8) . . ?
C13 C12 P1 112.9(6) . . ?
C17 C12 P1 115.0(7) . . ?
C12 C13 C14 111.7(9) . . ?
C15 C14 C13 112.4(9) . . ?
C14 C15 C16 111.3(10) . . ?
C15 C16 C17 114.0(9) . . ?
C16 C17 C12 109.7(10) . . ?
C23 C18 C19 110.5(9) . . ?
C23 C18 P1 113.2(7) . . ?
C19 C18 P1 117.3(8) . . ?
C20 C19 C18 107.2(11) . . ?
C21 C20 C19 110.8(13) . . ?
C22 C21 C20 113.9(12) . . ?
C21 C22 C23 109.7(11) . . ?
C22 C23 C18 109.9(11) . . ?
C29 C24 C25 109.5(9) . . ?
C29 C24 P2 118.4(7) . . ?
C25 C24 P2 111.4(7) . . ?
C24 C25 C26 108.9(11) . . ?
C27 C26 C25 112.8(12) . . ?
C26 C27 C28 112.7(12) . . ?
C27 C28 C29 110.8(11) . . ?
C24 C29 C28 109.7(10) . . ?
C31 C30 C35 111.9(9) . . ?
C31 C30 P2 113.8(7) . . ?
C35 C30 P2 114.9(7) . . ?
C30 C31 C32 112.3(9) . . ?
C33 C32 C31 111.9(9) . . ?
C32 C33 C34 111.3(10) . . ?
C33 C34 C35 111.0(9) . . ?
C30 C35 C34 112.5(8) . . ?
C41 C36 C37 109.1(7) . . ?
C41 C36 P2 112.7(6) . . ?
C37 C36 P2 112.7(6) . . ?
C38 C37 C36 109.2(8) . . ?
C39 C38 C37 112.1(9) . . ?
C38 C39 C40 112.4(9) . . ?
C39 C40 C41 110.7(9) . . ?
C36 C41 C40 111.5(9) . . ?
C47 C42 C43 110.5(8) . . ?
C47 C42 P3 112.7(7) . . ?
C43 C42 P3 114.9(7) . . ?
C42 C43 C44 112.0(9) . . ?
C45 C44 C43 110.0(9) . . ?
C46 C45 C44 110.3(9) . . ?
C47 C46 C45 113.3(9) . . ?
C46 C47 C42 112.5(9) . . ?
C49 C48 C53 110.0(8) . . ?
C49 C48 P3 113.2(6) . . ?
C53 C48 P3 115.5(7) . . ?
C48 C49 C50 112.7(8) . . ?
C51 C50 C49 110.8(9) . . ?
C52 C51 C50 111.8(9) . . ?
C51 C52 C53 111.8(8) . . ?
C52 C53 C48 111.8(8) . . ?
C55 C54 C59 109.8(7) . . ?
C55 C54 P3 113.8(6) . . ?
C59 C54 P3 110.9(6) . . ?
C56 C55 C54 110.9(8) . . ?
C57 C56 C55 113.4(8) . . ?
C58 C57 C56 110.1(8) . . ?
C57 C58 C59 112.1(8) . . ?
C58 C59 C54 109.6(7) . . ?
N2 C60 C61 180.000(5) . . ?
N3 C62 C63 180.000(2) . . ?
C82 B1 C76 104.2(13) . . ?
C82 B1 C70 112.1(13) . . ?
C76 B1 C70 113.0(13) . . ?
C82 B1 C64 114.2(13) . . ?
C76 B1 C64 110.8(12) . . ?
C70 B1 C64 102.8(13) . . ?
C65 C64 C69 120.0 . . ?
C65 C64 B1 120.4(9) . . ?
C69 C64 B1 118.8(9) . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C68 C69 C64 120.0 . . ?
C75 C70 C71 114.8(14) . . ?
C75 C70 B1 123.6(14) . . ?
C71 C70 B1 120.6(13) . . ?
C72 C71 C70 123.2(15) . . ?
C71 C72 C73 118.3(17) . . ?
C74 C73 C72 115.5(17) . . ?
C75 C74 C73 122(2) . . ?
C74 C75 C70 126.3(19) . . ?
C77 C76 C81 115.0(14) . . ?
C77 C76 B1 125.8(14) . . ?
C81 C76 B1 118.7(13) . . ?
C76 C77 C78 126.0(15) . . ?
C79 C78 C77 116.1(15) . . ?
C78 C79 C80 123.5(15) . . ?
C81 C80 C79 116.4(14) . . ?
C80 C81 C76 122.4(14) . . ?
C87 C82 C83 116.9(16) . . ?
C87 C82 B1 124.7(15) . . ?
C83 C82 B1 117.8(14) . . ?
C82 C83 C84 116.9(16) . . ?
C85 C84 C83 127.3(18) . . ?
C84 C85 C86 111.5(17) . . ?
C87 C86 C85 126.5(17) . . ?
C86 C87 C82 120.6(17) . . ?
N4 C89 C88 175(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
Mo1 O3 2.129(5) . ?
Mo1 O1 2.132(5) . ?
Mo1 N1 2.299(6) . ?
Mo1 S2 2.342(2) . ?
Mo1 S1 2.360(2) . ?
Mo1 S3 2.364(2) . ?
Mo1 Fe3 2.6614(12) . ?
Mo1 Fe2 2.6668(12) . ?
Mo1 Fe1 2.6842(12) . ?
Fe1 S3 2.251(2) . ?
Fe1 S2 2.262(2) . ?
Fe1 S4 2.288(2) . ?
Fe1 P1 2.415(2) . ?
Fe1 Fe3 2.6177(16) . ?
Fe1 Fe2 2.6327(16) . ?
Fe2 S1 2.231(2) . ?
Fe2 S4 2.232(2) . ?
Fe2 S3 2.246(2) . ?
Fe2 P2 2.344(3) . ?
Fe2 Fe3 2.6682(16) . ?
Fe3 S1 2.237(2) . ?
Fe3 S2 2.268(2) . ?
Fe3 S4 2.288(2) . ?
Fe3 P3 2.394(2) . ?
Fe4 O2 2.090(5) 4 ?
Fe4 O2 2.090(5) 3 ?
Fe4 O2 2.090(5) . ?
Fe4 O2 2.090(5) 2 ?
Fe4 N2 2.106(14) . ?
Fe4 Cl1 2.512(4) . ?
Fe5 N3 2.094(12) . ?
Fe5 O4 2.096(4) 4 ?
Fe5 O4 2.096(4) 3 ?
Fe5 O4 2.096(4) . ?
Fe5 O4 2.096(4) 2 ?
Fe5 Cl1 2.526(4) . ?
P1 C6 1.840(9) . ?
P1 C18 1.858(10) . ?
P1 C12 1.861(8) . ?
P2 C36 1.841(8) . ?
P2 C24 1.855(10) . ?
P2 C30 1.860(9) . ?
P3 C54 1.855(9) . ?
P3 C42 1.857(9) . ?
P3 C48 1.865(9) . ?
N1 C3 1.489(9) . ?
N1 C5 1.491(9) . ?
N1 C2 1.496(9) . ?
N2 C60 1.06(3) . ?
N3 C62 1.04(3) . ?
O1 C1 1.272(9) . ?
O2 C1 1.246(8) . ?
O3 C4 1.290(8) . ?
O4 C4 1.236(8) . ?
C1 C2 1.492(10) . ?
C3 C4 1.484(10) . ?
C6 C7 1.521(13) . ?
C6 C11 1.527(12) . ?
C7 C8 1.522(14) . ?
C8 C9 1.526(15) . ?
C9 C10 1.512(15) . ?
C10 C11 1.513(13) . ?
C12 C13 1.496(13) . ?
C12 C17 1.534(13) . ?
C13 C14 1.510(14) . ?
C14 C15 1.468(15) . ?
C15 C16 1.471(16) . ?
C16 C17 1.508(15) . ?
C18 C23 1.535(15) . ?
C18 C19 1.537(15) . ?
C19 C20 1.528(18) . ?
C20 C21 1.53(2) . ?
C21 C22 1.50(2) . ?
C22 C23 1.514(16) . ?
C24 C29 1.506(13) . ?
C24 C25 1.549(14) . ?
C25 C26 1.554(17) . ?
C26 C27 1.433(19) . ?
C27 C28 1.529(19) . ?
C28 C29 1.552(16) . ?
C30 C31 1.457(15) . ?
C30 C35 1.515(12) . ?
C31 C32 1.568(13) . ?
C32 C33 1.478(15) . ?
C33 C34 1.502(16) . ?
C34 C35 1.516(13) . ?
C36 C41 1.521(13) . ?
C36 C37 1.547(12) . ?
C37 C38 1.522(13) . ?
C38 C39 1.500(15) . ?
C39 C40 1.530(15) . ?
C40 C41 1.539(13) . ?
C42 C47 1.507(13) . ?
C42 C43 1.529(13) . ?
C43 C44 1.538(14) . ?
C44 C45 1.521(16) . ?
C45 C46 1.494(15) . ?
C46 C47 1.494(13) . ?
C48 C49 1.517(13) . ?
C48 C53 1.546(12) . ?
C49 C50 1.533(13) . ?
C50 C51 1.526(14) . ?
C51 C52 1.492(14) . ?
C52 C53 1.506(13) . ?
C54 C55 1.516(12) . ?
C54 C59 1.542(11) . ?
C55 C56 1.512(13) . ?
C56 C57 1.511(13) . ?
C57 C58 1.507(13) . ?
C58 C59 1.538(12) . ?
C60 C61 1.47(4) . ?
C62 C63 1.52(4) . ?
B1 C82 1.64(2) . ?
B1 C76 1.65(2) . ?
B1 C70 1.67(2) . ?
B1 C64 1.70(2) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C70 C75 1.360(19) . ?
C70 C71 1.38(2) . ?
C71 C72 1.33(2) . ?
C72 C73 1.46(3) . ?
C73 C74 1.39(3) . ?
C74 C75 1.25(2) . ?
C76 C77 1.354(19) . ?
C76 C81 1.417(19) . ?
C77 C78 1.357(19) . ?
C78 C79 1.34(2) . ?
C79 C80 1.41(2) . ?
C80 C81 1.359(19) . ?
C82 C87 1.364(19) . ?
C82 C83 1.39(2) . ?
C83 C84 1.43(2) . ?
C84 C85 1.31(2) . ?
C85 C86 1.36(2) . ?
C86 C87 1.36(2) . ?
N4 C89 1.20(4) . ?
C88 C89 1.31(3) . ?
