#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:22:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178604 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/15/4071550.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_4071550
loop_
_publ_author_name
'Song, Li-Cheng'
'Fang, Xiao-Niu'
'Li, Chang-Gong'
'Yan, Jing'
'Bao, Hai-Lin'
'Hu, Qing-Mei'
_publ_section_title
;
 Novel μ-CO-Containing Butterfly Fe/S Cluster Anions Generated from
 Tetrathiols, Fe3(CO)12, and Et3N: Their Reactions with Electrophiles To
 Give Neutral Butterfly Fe/S Cluster Complexes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3225
_journal_paper_doi               10.1021/om800225y
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C52 H30 Fe6 O18 P2 S4'
_chemical_formula_sum            'C52 H30 Fe6 O18 P2 S4'
_chemical_formula_weight         1468.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.4260(10)
_cell_angle_beta                 94.6870(10)
_cell_angle_gamma                108.1110(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8760(10)
_cell_length_b                   14.8611(11)
_cell_length_c                   17.0223(13)
_cell_measurement_reflns_used    2788
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.94
_cell_measurement_theta_min      2.26
_cell_volume                     2969.2(4)
_computing_cell_refinement       'APEX2 software package'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 software package'
_computing_molecular_graphics    'APEX2 software package'
_computing_publication_material
'APEX2 software package and publCIF (Westrip, 2006)'
_computing_structure_refinement  'APEX2 software package'
_computing_structure_solution    'APEX2 software package'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17871
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  0.9510
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         9664
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0160P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                4344
_reflns_number_total             9664
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om800225y-file003.cif
_cod_data_source_block           6a
_cod_database_code               4071550
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C35 C 0.4028(4) 1.0770(3) 0.2825(2) 0.0601(17) Uani 1 1 d G
C36 C 0.4534(3) 1.1746(4) 0.2831(2) 0.090(2) Uani 1 1 d G
H36 H 0.5239 1.1950 0.2696 0.108 Uiso 1 1 calc R
C37 C 0.3985(5) 1.2417(3) 0.3038(3) 0.092(2) Uani 1 1 d G
H37 H 0.4324 1.3069 0.3042 0.110 Uiso 1 1 calc R
C38 C 0.2931(5) 1.2112(4) 0.3240(2) 0.092(2) Uani 1 1 d G
H38 H 0.2564 1.2560 0.3379 0.110 Uiso 1 1 calc R
C39 C 0.2425(3) 1.1136(5) 0.3234(2) 0.098(2) Uani 1 1 d G
H39 H 0.1720 1.0932 0.3369 0.117 Uiso 1 1 calc R
C40 C 0.2974(4) 1.0465(3) 0.3027(2) 0.080(2) Uani 1 1 d G
H40 H 0.2635 0.9812 0.3023 0.096 Uiso 1 1 calc R
C47 C 0.6264(4) 0.5524(3) 0.2784(3) 0.0658(19) Uani 1 1 d G
C48 C 0.5268(5) 0.5677(3) 0.2894(3) 0.095(2) Uani 1 1 d G
H48 H 0.5216 0.6091 0.3380 0.114 Uiso 1 1 calc R
C49 C 0.4349(3) 0.5212(4) 0.2277(4) 0.116(3) Uani 1 1 d G
H49 H 0.3682 0.5314 0.2350 0.139 Uiso 1 1 calc R
C50 C 0.4426(4) 0.4593(4) 0.1551(3) 0.106(3) Uani 1 1 d G
H50 H 0.3811 0.4282 0.1138 0.127 Uiso 1 1 calc R
C51 C 0.5422(6) 0.4440(3) 0.1441(3) 0.167(4) Uani 1 1 d G
H51 H 0.5473 0.4026 0.0955 0.200 Uiso 1 1 calc R
C52 C 0.6341(4) 0.4905(4) 0.2058(4) 0.136(3) Uani 1 1 d G
H52 H 0.7007 0.4803 0.1985 0.163 Uiso 1 1 calc R
C41 C 0.5937(3) 1.0401(3) 0.3360(3) 0.0596(17) Uani 1 1 d G
C42 C 0.6964(4) 1.0971(3) 0.3242(3) 0.087(2) Uani 1 1 d G
H42 H 0.7060 1.1074 0.2731 0.104 Uiso 1 1 calc R
C43 C 0.7847(3) 1.1387(3) 0.3890(4) 0.113(3) Uani 1 1 d G
H43 H 0.8535 1.1769 0.3811 0.136 Uiso 1 1 calc R
C44 C 0.7704(4) 1.1233(4) 0.4654(3) 0.103(3) Uani 1 1 d G
H44 H 0.8295 1.1512 0.5087 0.123 Uiso 1 1 calc R
C45 C 0.6677(6) 1.0663(4) 0.4772(2) 0.146(4) Uani 1 1 d G
H45 H 0.6581 1.0560 0.5283 0.175 Uiso 1 1 calc R
C46 C 0.5793(4) 1.0246(3) 0.4125(3) 0.124(3) Uani 1 1 d G
H46 H 0.5106 0.9865 0.4203 0.148 Uiso 1 1 calc R
C23 C 0.7279(4) 0.5359(4) 0.4252(3) 0.070(2) Uani 1 1 d G
C24 C 0.6753(4) 0.5542(4) 0.4922(4) 0.109(3) Uani 1 1 d G
H24 H 0.6553 0.6102 0.5048 0.131 Uiso 1 1 calc R
C25 C 0.6528(4) 0.4889(6) 0.5404(3) 0.179(5) Uani 1 1 d G
H25 H 0.6176 0.5012 0.5853 0.214 Uiso 1 1 calc R
C26 C 0.6828(5) 0.4053(5) 0.5215(4) 0.174(5) Uani 1 1 d G
H26 H 0.6676 0.3616 0.5538 0.208 Uiso 1 1 calc R
C27 C 0.7353(5) 0.3869(3) 0.4545(5) 0.170(5) Uani 1 1 d G
H27 H 0.7554 0.3309 0.4419 0.204 Uiso 1 1 calc R
C28 C 0.7579(4) 0.4522(5) 0.4063(3) 0.126(3) Uani 1 1 d G
H28 H 0.7931 0.4399 0.3615 0.152 Uiso 1 1 calc R
Fe1 Fe 1.01730(7) 0.72626(6) -0.18917(5) 0.0623(3) Uani 1 1 d .
Fe2 Fe 0.93571(7) 0.63569(6) -0.08822(5) 0.0592(3) Uani 1 1 d .
Fe3 Fe 0.39565(6) 0.82646(6) 0.20260(5) 0.0537(3) Uani 1 1 d .
Fe4 Fe 0.49867(6) 0.94278(6) 0.12370(5) 0.0520(2) Uani 1 1 d .
Fe5 Fe 0.79697(7) 0.77863(6) 0.40725(5) 0.0563(3) Uani 1 1 d .
Fe6 Fe 0.90535(7) 0.68945(7) 0.32024(5) 0.0623(3) Uani 1 1 d .
S1 S 0.83966(12) 0.69510(11) -0.16853(9) 0.0588(5) Uani 1 1 d .
S2 S 1.06808(11) 0.78578(10) -0.05200(9) 0.0586(5) Uani 1 1 d .
S3 S 0.78152(11) 0.75121(10) 0.27021(9) 0.0528(4) Uani 1 1 d .
S4 S 0.57706(11) 0.85846(10) 0.18938(8) 0.0507(4) Uani 1 1 d .
P1 P 0.47475(12) 0.99021(11) 0.25296(10) 0.0549(5) Uani 1 1 d .
P2 P 0.74624(13) 0.61605(12) 0.35860(10) 0.0608(5) Uani 1 1 d .
O1 O 1.0565(4) 0.9082(3) -0.2383(3) 0.1101(18) Uani 1 1 d U
O2 O 1.2315(4) 0.6965(4) -0.1946(3) 0.126(2) Uani 1 1 d .
O3 O 0.9324(4) 0.5851(4) -0.3504(3) 0.129(2) Uani 1 1 d U
O4 O 0.7955(4) 0.6076(3) 0.0376(3) 0.0950(16) Uani 1 1 d U
O5 O 1.1100(4) 0.5822(3) -0.0117(3) 0.1092(18) Uani 1 1 d U
O6 O 0.8344(4) 0.4423(3) -0.2044(3) 0.1030(17) Uani 1 1 d .
O7 O 1.0962(4) 0.8647(5) 0.3319(4) 0.152(3) Uani 1 1 d .
O8 O 0.9211(6) 0.5537(5) 0.1737(4) 0.186(3) Uani 1 1 d U
O9 O 1.0264(4) 0.6276(4) 0.4363(3) 0.126(2) Uani 1 1 d U
O10 O 0.5915(4) 0.7994(4) 0.4547(3) 0.126(2) Uani 1 1 d U
O11 O 0.9103(4) 0.7746(3) 0.5617(3) 0.0900(15) Uani 1 1 d U
O12 O 0.3372(3) 0.6338(3) 0.0829(3) 0.0902(16) Uani 1 1 d .
O13 O 0.3613(4) 0.7589(4) 0.3489(3) 0.1152(19) Uani 1 1 d U
O14 O 0.1759(4) 0.8328(4) 0.1557(3) 0.1106(18) Uani 1 1 d .
O15 O 0.4397(4) 0.7956(3) -0.0348(3) 0.0872(15) Uani 1 1 d U
O16 O 0.7065(4) 1.0805(4) 0.1054(3) 0.120(2) Uani 1 1 d .
O17 O 0.3396(4) 1.0325(3) 0.0800(3) 0.0956(16) Uani 1 1 d U
O18 O 0.9263(4) 0.9849(4) 0.4281(3) 0.1149(19) Uani 1 1 d U
C1 C 0.8227(5) 0.8437(4) 0.1454(4) 0.0462(15) Uani 1 1 d .
C2 C 0.7205(4) 0.8015(4) 0.0928(3) 0.0398(14) Uani 1 1 d .
C3 C 0.7201(5) 0.7907(4) 0.0101(3) 0.0485(15) Uani 1 1 d .
H3 H 0.6522 0.7628 -0.0248 0.058 Uiso 1 1 calc R
C4 C 0.8162(5) 0.8195(4) -0.0246(4) 0.0490(15) Uani 1 1 d .
C5 C 0.9179(4) 0.8595(3) 0.0274(4) 0.0439(15) Uani 1 1 d .
C6 C 0.9186(4) 0.8706(4) 0.1106(4) 0.0492(15) Uani 1 1 d .
H6 H 0.9867 0.8974 0.1452 0.059 Uiso 1 1 calc R
C7 C 0.8362(4) 0.8644(4) 0.2372(3) 0.0538(16) Uani 1 1 d .
H7A H 0.7977 0.9092 0.2582 0.065 Uiso 1 1 calc R
H7B H 0.9142 0.8964 0.2604 0.065 Uiso 1 1 calc R
C8 C 0.6099(4) 0.7604(3) 0.1198(3) 0.0500(15) Uani 1 1 d .
H8A H 0.6127 0.7107 0.1473 0.060 Uiso 1 1 calc R
H8B H 0.5520 0.7295 0.0721 0.060 Uiso 1 1 calc R
C9 C 1.0232(4) 0.8886(3) -0.0060(3) 0.0513(15) Uani 1 1 d .
H9A H 1.0813 0.9349 0.0379 0.062 Uiso 1 1 calc R
H9B H 1.0138 0.9224 -0.0471 0.062 Uiso 1 1 calc R
C10 C 0.8088(4) 0.8040(4) -0.1161(3) 0.0602(17) Uani 1 1 d .
H10A H 0.8602 0.8617 -0.1265 0.072 Uiso 1 1 calc R
H10B H 0.7347 0.7979 -0.1391 0.072 Uiso 1 1 calc R
C11 C 0.8521(5) 0.6223(4) -0.0090(4) 0.070(2) Uani 1 1 d .
C12 C 1.0409(5) 0.6008(4) -0.0429(4) 0.079(2) Uani 1 1 d .
C13 C 0.8726(5) 0.5181(5) -0.1588(4) 0.071(2) Uani 1 1 d .
C14 C 1.1486(6) 0.7077(5) -0.1922(4) 0.081(2) Uani 1 1 d .
C15 C 0.9656(6) 0.6398(5) -0.2874(4) 0.085(2) Uani 1 1 d .
C16 C 1.0434(5) 0.8363(5) -0.2188(4) 0.076(2) Uani 1 1 d .
C17 C 1.0217(5) 0.7955(6) 0.3265(4) 0.085(2) Uani 1 1 d .
C18 C 0.9139(7) 0.6108(6) 0.2323(6) 0.125(3) Uani 1 1 d .
C19 C 0.9789(5) 0.6511(5) 0.3893(5) 0.090(2) Uani 1 1 d .
C20 C 0.8630(5) 0.7751(4) 0.5011(4) 0.0652(19) Uani 1 1 d .
C21 C 0.6721(6) 0.7929(5) 0.4348(4) 0.088(2) Uani 1 1 d .
C22 C 0.8754(5) 0.9042(5) 0.4222(4) 0.075(2) Uani 1 1 d .
C29 C 0.3586(5) 0.7100(5) 0.1306(4) 0.070(2) Uani 1 1 d .
C30 C 0.3787(5) 0.7863(5) 0.2921(4) 0.078(2) Uani 1 1 d .
C31 C 0.2621(5) 0.8317(4) 0.1757(4) 0.0688(19) Uani 1 1 d .
C32 C 0.4652(5) 0.8545(5) 0.0272(4) 0.0628(19) Uani 1 1 d .
C33 C 0.6235(5) 1.0281(5) 0.1118(3) 0.0668(19) Uani 1 1 d .
C34 C 0.4045(5) 0.9977(5) 0.0951(4) 0.068(2) Uani 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'
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'
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
C36 C35 C40 120.0 ?
C36 C35 P1 119.2(4) y
C40 C35 P1 120.8(4) y
C35 C36 C37 120.0 ?
C35 C36 H36 120.0 ?
C37 C36 H36 120.0 ?
C38 C37 C36 120.0 ?
C38 C37 H37 120.0 ?
C36 C37 H37 120.0 ?
C39 C38 C37 120.0 ?
C39 C38 H38 120.0 ?
C37 C38 H38 120.0 ?
C38 C39 C40 120.0 ?
C38 C39 H39 120.0 ?
C40 C39 H39 120.0 ?
C39 C40 C35 120.0 ?
C39 C40 H40 120.0 ?
C35 C40 H40 120.0 ?
C48 C47 C52 120.0 ?
C48 C47 P2 119.4(4) y
C52 C47 P2 120.6(4) y
C47 C48 C49 120.0 ?
C47 C48 H48 120.0 ?
C49 C48 H48 120.0 ?
C48 C49 C50 120.0 ?
C48 C49 H49 120.0 ?
C50 C49 H49 120.0 ?
C49 C50 C51 120.0 ?
C49 C50 H50 120.0 ?
C51 C50 H50 120.0 ?
C52 C51 C50 120.0 ?
C52 C51 H51 120.0 ?
C50 C51 H51 120.0 ?
C51 C52 C47 120.0 ?
C51 C52 H52 120.0 ?
C47 C52 H52 120.0 ?
C42 C41 C46 120.0 ?
C42 C41 P1 120.5(4) y
C46 C41 P1 119.4(4) y
C41 C42 C43 120.0 ?
C41 C42 H42 120.0 ?
C43 C42 H42 120.0 ?
C42 C43 C44 120.0 ?
C42 C43 H43 120.0 ?
C44 C43 H43 120.0 ?
C45 C44 C43 120.0 ?
C45 C44 H44 120.0 ?
C43 C44 H44 120.0 ?
C44 C45 C46 120.0 ?
C44 C45 H45 120.0 ?
C46 C45 H45 120.0 ?
C45 C46 C41 120.0 ?
C45 C46 H46 120.0 ?
C41 C46 H46 120.0 ?
C24 C23 C28 120.0 ?
C24 C23 P2 119.2(5) y
C28 C23 P2 120.6(5) y
C25 C24 C23 120.0 ?
C25 C24 H24 120.0 ?
C23 C24 H24 120.0 ?
C26 C25 C24 120.0 ?
C26 C25 H25 120.0 ?
C24 C25 H25 120.0 ?
C25 C26 C27 120.0 ?
C25 C26 H26 120.0 ?
C27 C26 H26 120.0 ?
C28 C27 C26 120.0 ?
C28 C27 H27 120.0 ?
C26 C27 H27 120.0 ?
C27 C28 C23 120.0 ?
C27 C28 H28 120.0 ?
C23 C28 H28 120.0 ?
C16 Fe1 C15 99.2(3) y
C16 Fe1 C14 101.4(3) y
C15 Fe1 C14 89.3(3) y
C16 Fe1 S2 101.0(2) y
C15 Fe1 S2 159.8(2) y
C14 Fe1 S2 87.6(2) y
C16 Fe1 S1 101.3(2) y
C15 Fe1 S1 87.8(2) y
C14 Fe1 S1 157.2(2) y
S2 Fe1 S1 87.37(6) y
C16 Fe1 Fe2 145.1(2) y
C15 Fe1 Fe2 105.5(2) y
C14 Fe1 Fe2 103.1(2) y
S2 Fe1 Fe2 55.99(4) y
S1 Fe1 Fe2 56.27(4) y
C13 Fe2 C12 93.0(3) y
C13 Fe2 C11 100.0(3) y
C12 Fe2 C11 95.2(3) y
C13 Fe2 S2 149.8(2) y
C12 Fe2 S2 83.35(19) y
C11 Fe2 S2 110.1(2) y
C13 Fe2 S1 88.1(2) y
C12 Fe2 S1 163.2(2) y
C11 Fe2 S1 101.2(2) y
S2 Fe2 S1 87.28(6) y
C13 Fe2 Fe1 97.2(2) y
C12 Fe2 Fe1 107.2(2) y
C11 Fe2 Fe1 150.9(2) y
S2 Fe2 Fe1 56.06(5) y
S1 Fe2 Fe1 56.08(5) y
C30 Fe3 C29 98.4(3) y
C30 Fe3 C31 100.4(3) y
C29 Fe3 C31 90.4(3) y
C30 Fe3 P1 102.6(2) y
C29 Fe3 P1 157.4(2) y
C31 Fe3 P1 94.0(2) y
C30 Fe3 S4 106.8(2) y
C29 Fe3 S4 90.9(2) y
C31 Fe3 S4 152.2(2) y
P1 Fe3 S4 75.10(6) y
C30 Fe3 Fe4 152.4(2) y
C29 Fe3 Fe4 102.5(2) y
C31 Fe3 Fe4 97.3(2) y
P1 Fe3 Fe4 54.91(5) y
S4 Fe3 Fe4 55.43(4) y
C34 Fe4 C33 99.6(3) y
C34 Fe4 C32 92.8(3) y
C33 Fe4 C32 100.4(3) y
C34 Fe4 P1 88.7(2) y
C33 Fe4 P1 107.53(19) y
C32 Fe4 P1 151.4(2) y
C34 Fe4 S4 160.1(2) y
C33 Fe4 S4 96.93(19) y
C32 Fe4 S4 95.0(2) y
P1 Fe4 S4 75.85(6) y
C34 Fe4 Fe3 104.8(2) y
C33 Fe4 Fe3 149.37(19) y
C32 Fe4 Fe3 96.62(19) y
P1 Fe4 Fe3 55.60(5) y
S4 Fe4 Fe3 56.14(4) y
C20 Fe5 C22 92.7(3) y
C20 Fe5 C21 101.2(3) y
C22 Fe5 C21 98.5(3) y
C20 Fe5 P2 91.4(2) y
C22 Fe5 P2 158.3(2) y
C21 Fe5 P2 101.6(2) y
C20 Fe5 S3 150.3(2) y
C22 Fe5 S3 91.2(2) y
C21 Fe5 S3 107.3(2) y
P2 Fe5 S3 75.10(6) y
C20 Fe5 Fe6 94.4(2) y
C22 Fe5 Fe6 103.1(2) y
C21 Fe5 Fe6 152.7(2) y
P2 Fe5 Fe6 55.27(5) y
S3 Fe5 Fe6 56.13(5) y
C18 Fe6 C19 97.7(4) y
C18 Fe6 C17 101.2(4) y
C19 Fe6 C17 92.2(3) y
C18 Fe6 P2 106.7(3) y
C19 Fe6 P2 90.9(2) y
C17 Fe6 P2 151.3(2) y
C18 Fe6 S3 100.2(3) y
C19 Fe6 S3 159.7(2) y
C17 Fe6 S3 93.9(2) y
P2 Fe6 S3 74.65(6) y
C18 Fe6 Fe5 150.9(3) y
C19 Fe6 Fe5 104.5(2) y
C17 Fe6 Fe5 96.6(2) y
P2 Fe6 Fe5 55.08(5) y
S3 Fe6 Fe5 55.46(5) y
C10 S1 Fe1 114.32(18) y
C10 S1 Fe2 115.77(18) y
Fe1 S1 Fe2 67.66(5) y
C9 S2 Fe2 115.76(17) y
C9 S2 Fe1 114.73(18) y
Fe2 S2 Fe1 67.95(5) y
C7 S3 Fe5 113.53(18) y
C7 S3 Fe6 117.87(17) y
Fe5 S3 Fe6 68.42(5) y
C8 S4 Fe4 113.37(17) y
C8 S4 Fe3 116.23(16) y
Fe4 S4 Fe3 68.44(5) y
C35 P1 C41 100.7(2) y
C35 P1 Fe4 120.74(15) y
C41 P1 Fe4 120.15(18) y
C35 P1 Fe3 126.11(18) y
C41 P1 Fe3 119.30(16) y
Fe4 P1 Fe3 69.48(6) y
C23 P2 C47 102.5(2) y
C23 P2 Fe5 122.0(2) y
C47 P2 Fe5 118.87(18) y
C23 P2 Fe6 125.80(19) y
C47 P2 Fe6 116.88(19) y
Fe5 P2 Fe6 69.65(5) y
C6 C1 C2 117.9(5) y
C6 C1 C7 117.8(5) y
C2 C1 C7 124.3(5) y
C3 C2 C1 118.1(5) y
C3 C2 C8 117.3(5) y
C1 C2 C8 124.5(5) y
C2 C3 C4 123.9(5) y
C2 C3 H3 118.0 ?
C4 C3 H3 118.0 ?
C5 C4 C3 117.9(5) y
C5 C4 C10 121.4(5) y
C3 C4 C10 120.6(5) y
C6 C5 C4 118.3(5) y
C6 C5 C9 121.2(5) y
C4 C5 C9 120.5(5) y
C5 C6 C1 123.8(5) y
C5 C6 H6 118.1 ?
C1 C6 H6 118.1 ?
C1 C7 S3 112.2(4) y
C1 C7 H7A 109.2 ?
S3 C7 H7A 109.2 ?
C1 C7 H7B 109.2 ?
S3 C7 H7B 109.2 ?
H7A C7 H7B 107.9 ?
C2 C8 S4 110.7(3) y
C2 C8 H8A 109.5 ?
S4 C8 H8A 109.5 ?
C2 C8 H8B 109.5 ?
S4 C8 H8B 109.5 ?
H8A C8 H8B 108.1 ?
C5 C9 S2 114.3(3) y
C5 C9 H9A 108.7 ?
S2 C9 H9A 108.7 ?
C5 C9 H9B 108.7 ?
S2 C9 H9B 108.7 ?
H9A C9 H9B 107.6 ?
C4 C10 S1 113.7(4) y
C4 C10 H10A 108.8 ?
S1 C10 H10A 108.8 ?
C4 C10 H10B 108.8 ?
S1 C10 H10B 108.8 ?
H10A C10 H10B 107.7 ?
O4 C11 Fe2 175.3(7) y
O5 C12 Fe2 177.2(6) y
O6 C13 Fe2 178.3(6) y
O2 C14 Fe1 179.4(8) y
O3 C15 Fe1 179.5(8) y
O1 C16 Fe1 177.5(6) y
O7 C17 Fe6 178.7(8) y
O8 C18 Fe6 176.9(9) y
O9 C19 Fe6 178.1(8) y
O11 C20 Fe5 177.3(6) y
O10 C21 Fe5 176.9(7) y
O18 C22 Fe5 176.8(6) y
O12 C29 Fe3 178.1(6) y
O13 C30 Fe3 176.0(6) y
O14 C31 Fe3 177.5(7) y
O15 C32 Fe4 177.5(6) y
O16 C33 Fe4 176.8(6) y
O17 C34 Fe4 176.1(6) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C35 C36 1.3900 ?
C35 C40 1.3900 ?
C35 P1 1.814(4) ?
C36 C37 1.3900 ?
C36 H36 0.9300 ?
C37 C38 1.3900 ?
C37 H37 0.9300 ?
C38 C39 1.3900 ?
C38 H38 0.9300 ?
C39 C40 1.3900 ?
C39 H39 0.9300 ?
C40 H40 0.9300 ?
C47 C48 1.3900 ?
C47 C52 1.3900 ?
C47 P2 1.813(4) ?
C48 C49 1.3900 ?
C48 H48 0.9300 ?
C49 C50 1.3900 ?
C49 H49 0.9300 ?
C50 C51 1.3900 ?
C50 H50 0.9300 ?
C51 C52 1.3900 ?
C51 H51 0.9300 ?
C52 H52 0.9300 ?
C41 C42 1.3900 ?
C41 C46 1.3900 ?
C41 P1 1.829(4) y
C42 C43 1.3900 ?
C42 H42 0.9300 ?
C43 C44 1.3900 ?
C43 H43 0.9300 ?
C44 C45 1.3900 ?
C44 H44 0.9300 ?
C45 C46 1.3900 ?
C45 H45 0.9300 ?
C46 H46 0.9300 ?
C23 C24 1.3900 ?
C23 C28 1.3900 ?
C23 P2 1.805(4) y
C24 C25 1.3900 ?
C24 H24 0.9300 ?
C25 C26 1.3900 ?
C25 H25 0.9300 ?
C26 C27 1.3900 ?
C26 H26 0.9300 ?
C27 C28 1.3900 ?
C27 H27 0.9300 ?
C28 H28 0.9300 ?
Fe1 C16 1.765(6) y
Fe1 C15 1.783(7) y
Fe1 C14 1.798(7) y
Fe1 S2 2.2570(18) y
Fe1 S1 2.2622(17) y
Fe1 Fe2 2.5216(12) y
Fe2 C13 1.772(6) y
Fe2 C12 1.775(6) y
Fe2 C11 1.801(7) y
Fe2 S2 2.2553(16) y
Fe2 S1 2.2673(16) y
Fe3 C30 1.767(7) y
Fe3 C29 1.770(7) y
Fe3 C31 1.773(6) y
Fe3 P1 2.2454(18) y
Fe3 S4 2.2755(15) y
Fe3 Fe4 2.5486(11) y
Fe4 C34 1.754(7) y
Fe4 C33 1.771(7) y
Fe4 C32 1.772(6) y
Fe4 P1 2.2267(18) y
Fe4 S4 2.2564(16) y
Fe5 C20 1.767(6) y
Fe5 C22 1.770(7) y
Fe5 C21 1.772(7) y
Fe5 P2 2.2251(18) y
Fe5 S3 2.2538(16) y
Fe5 Fe6 2.5443(13) y
Fe6 C18 1.707(9) y
Fe6 C19 1.753(7) y
Fe6 C17 1.780(7) y
Fe6 P2 2.2300(18) y
Fe6 S3 2.2717(16) y
S1 C10 1.834(5) y
S2 C9 1.831(5) y
S3 C7 1.846(5) y
S4 C8 1.836(5) y
O1 C16 1.158(6) y
O2 C14 1.133(6) y
O3 C15 1.140(6) y
O4 C11 1.134(6) y
O5 C12 1.137(6) y
O6 C13 1.141(6) y
O7 C17 1.146(7) y
O8 C18 1.180(8) y
O9 C19 1.147(6) y
O10 C21 1.143(7) y
O11 C20 1.157(6) y
O12 C29 1.166(6) y
O13 C30 1.145(6) y
O14 C31 1.140(6) y
O15 C32 1.151(6) y
O16 C33 1.141(6) y
O17 C34 1.152(6) y
O18 C22 1.151(6) y
C1 C6 1.399(6) y
C1 C2 1.400(6) y
C1 C7 1.506(6) y
C2 C3 1.380(6) y
C2 C8 1.519(6) y
C3 C4 1.404(7) y
C3 H3 0.9300 ?
C4 C5 1.390(6) y
C4 C10 1.511(6) y
C5 C6 1.385(6) y
C5 C9 1.492(6) y
C6 H6 0.9300 ?
C7 H7A 0.9700 ?
C7 H7B 0.9700 ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 H9A 0.9700 ?
C9 H9B 0.9700 ?
C10 H10A 0.9700 ?
C10 H10B 0.9700 ?
