#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/18/4321826.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_4321826
loop_
_publ_author_name
'Randal W. Eveland'
'Casey C. Raymond'
'T. E. Albrecht-Schmitt'
'Duward F. Shriver'
_publ_contact_author_address
; Department of Chemistry
  Northwestern University
  Evanston, IL 60208-3113
;
_publ_contact_author_email       shriver@chem.nwu.edu
_publ_contact_author_fax         '(847) 4917713'
_publ_contact_author_name        'Duward F. Shriver'
_publ_contact_author_phone       '(847) 4915655'
_publ_section_title
;
 New SO₂ Iron-Containing Cluster Compounds
 [PPN]₂[Fe₃(CO)₉(μ₃,η²-SO₂)],
 [PPN]₂[Fe₃(CO)₈(μ-SO2)μ₃-S],
 [PPN]₂[Fe₃(CO)₈(μ-SO₂)(μ₃-CCO)], and
 [PPN]₂[Fe₂(CO)₆(μ-SO₂)₂] From Heterometal Precursors.
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1282
_journal_page_last               1287
_journal_paper_doi               10.1021/ic980762j
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C72 H60 P4 N2 Fe3 C9 O11 S 0.5(C H2 Cl2)'
_chemical_formula_sum            'C81.5 H61 Cl Fe3 N2 O11 P4 S'
_chemical_formula_weight         1603.26
_chemical_name_common            '[PPN]₂[Fe₃(CO)₉(μ₃,η²-SO₂)]'
_chemical_name_systematic
; 
Di-(Bis-triphenylphosphonium iminium)(nona-carbonyl-μ₃,η²-sulfur 
dioxide tri-ferrate)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 123.3970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.7648(3)
_cell_length_b                   14.64960(10)
_cell_length_c                   21.7620(3)
_cell_measurement_reflns_used    17937
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      1.61
_cell_volume                     7922.27(17)
_computing_cell_refinement       'SAINT-PC (Bruker-AXS, 1997)'
_computing_data_collection       'ASTRO-PC (Siemens, 1996)'
_computing_data_reduction        'SAINT-PC (Bruker-AXS, 1997)'
_computing_molecular_graphics    'SHELXTL-PC (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens SMART-CCD'
_diffrn_measurement_method       ω-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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17937
_diffrn_reflns_theta_max         23.21
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  'not reported'
_exptl_absorpt_correction_T_min  'not reported'
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'clear, dark red'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_description       pyramidal
_exptl_crystal_F_000             3292
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.432
_refine_ls_goodness_of_fit_gt    1.510
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         8713
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/esd_max         0.050
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+4.5634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1250
_refine_ls_wR_factor_gt          0.1180
_reflns_number_observed          7156
_reflns_number_total             8713
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980762j_1.cif
_cod_data_source_block           nu2m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+4.5634P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+4.5634P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7922.27(15)
_cod_original_formula_sum        'C81.50 H61 Cl Fe3 N2 O11 P4 S'
_cod_database_code               4321826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.85666(4) 0.28569(8) 0.49183(6) 0.0790(4) Uani 1 d . .
Fe2 Fe 0.88212(4) 0.42652(7) 0.44279(5) 0.0630(3) Uani 1 d . .
Fe3 Fe 0.88627(5) 0.43807(8) 0.56572(6) 0.0826(4) Uani 1 d . .
S10 S 0.8160(2) 0.4371(4) 0.4546(2) 0.166(2) Uani 1 d . .
O11 O 0.7863(5) 0.5299(12) 0.4312(6) 0.278(9) Uani 1 d . .
O10 O 0.7845(5) 0.3652(13) 0.4358(9) 0.253(8) Uani 1 d . .
C1 C 0.8327(3) 0.2113(6) 0.4139(5) 0.082(2) Uani 1 d . .
O1 O 0.8186(3) 0.1599(5) 0.3677(4) 0.105(2) Uani 1 d . .
C2 C 0.9218(4) 0.2471(6) 0.5379(6) 0.095(3) Uani 1 d . .
O2 O 0.9650(3) 0.2134(4) 0.5679(5) 0.130(3) Uani 1 d . .
C3 C 0.8404(5) 0.2282(8) 0.5489(5) 0.117(4) Uani 1 d . .
O3 O 0.8283(5) 0.1850(8) 0.5827(5) 0.195(5) Uani 1 d . .
C4 C 0.8832(4) 0.5397(6) 0.4180(5) 0.098(3) Uani 1 d . .
O4 O 0.8826(4) 0.6119(5) 0.3973(5) 0.152(3) Uani 1 d . .
C5 C 0.9525(3) 0.4016(5) 0.4901(4) 0.065(2) Uani 1 d . .
O5 O 0.9981(2) 0.3877(4) 0.5182(4) 0.090(2) Uani 1 d . .
C6 C 0.8555(3) 0.3775(5) 0.3561(4) 0.060(2) Uani 1 d . .
O6 O 0.8389(2) 0.3495(4) 0.2978(3) 0.086(2) Uani 1 d . .
C7 C 0.9543(4) 0.4076(5) 0.6316(5) 0.081(2) Uani 1 d . .
O7 O 0.9991(3) 0.3895(5) 0.6753(4) 0.116(2) Uani 1 d . .
C8 C 0.8955(7) 0.5530(7) 0.5737(7) 0.145(5) Uani 1 d . .
O8 O 0.9045(6) 0.6323(6) 0.5831(5) 0.207(5) Uani 1 d . .
C9 C 0.8563(4) 0.4221(8) 0.6132(6) 0.110(3) Uani 1 d . .
O9 O 0.8345(4) 0.4127(8) 0.6448(6) 0.175(4) Uani 1 d . .
C10 C 0.1851(6) 0.8288(10) 0.4394(11) 0.089(5) Uani 0.50 d P .
H10A H 0.1997(6) 0.7922(10) 0.4173(11) 0.107 Uiso 0.50 calc PR .
H10B H 0.2135(6) 0.8686(10) 0.4756(11) 0.107 Uiso 0.50 calc PR .
Cl12 Cl 0.1657(2) 0.7603(3) 0.4817(3) 0.103(2) Uani 0.50 d P .
Cl11 Cl 0.1327(2) 0.8952(3) 0.3717(3) 0.118(2) Uani 0.50 d P .
P1 P 0.56684(7) 0.37521(12) 0.61356(10) 0.0600(5) Uani 1 d . .
N1 N 0.5335(2) 0.4051(4) 0.5309(4) 0.076(2) Uani 1 d . .
P2 P 0.47631(7) 0.42212(11) 0.45879(10) 0.0521(4) Uani 1 d . .
C111 C 0.6347(3) 0.4143(4) 0.6535(4) 0.060(2) Uani 1 d . .
C112 C 0.6544(3) 0.4255(6) 0.6093(5) 0.090(3) Uani 1 d . .
H11A H 0.6318(3) 0.4180(6) 0.5586(5) 0.108 Uiso 1 calc R .
C113 C 0.7096(4) 0.4488(7) 0.6422(7) 0.107(3) Uani 1 d . .
H11B H 0.7231(4) 0.4559(7) 0.6128(7) 0.129 Uiso 1 calc R .
C114 C 0.7421(4) 0.4606(6) 0.7149(8) 0.101(3) Uani 1 d . .
H11C H 0.7781(4) 0.4759(6) 0.7360(8) 0.122 Uiso 1 calc R .
C115 C 0.7231(4) 0.4505(6) 0.7564(6) 0.097(3) Uani 1 d . .
H11D H 0.7466(4) 0.4576(6) 0.8071(6) 0.116 Uiso 1 calc R .
C116 C 0.6702(3) 0.4300(5) 0.7286(5) 0.085(2) Uani 1 d . .
H11E H 0.6582(3) 0.4267(5) 0.7599(5) 0.102 Uiso 1 calc R .
C121 C 0.5423(3) 0.4213(5) 0.6663(4) 0.069(2) Uani 1 d . .
C122 C 0.5273(3) 0.5122(6) 0.6588(5) 0.082(2) Uani 1 d . .
H12A H 0.5296(3) 0.5491(6) 0.6259(5) 0.099 Uiso 1 calc R .
C123 C 0.5089(4) 0.5485(7) 0.6995(6) 0.107(3) Uani 1 d . .
H12B H 0.4993(4) 0.6098(7) 0.6939(6) 0.129 Uiso 1 calc R .
C124 C 0.5048(4) 0.4965(9) 0.7473(7) 0.107(3) Uani 1 d . .
H12C H 0.4923(4) 0.5219(9) 0.7744(7) 0.129 Uiso 1 calc R .
C125 C 0.5187(5) 0.4083(9) 0.7558(7) 0.124(4) Uani 1 d . .
H12D H 0.5157(5) 0.3727(9) 0.7888(7) 0.149 Uiso 1 calc R .
C126 C 0.5371(4) 0.3696(7) 0.7165(6) 0.106(3) Uani 1 d . .
H12E H 0.5464(4) 0.3081(7) 0.7231(6) 0.128 Uiso 1 calc R .
C131 C 0.5708(3) 0.2530(5) 0.6262(4) 0.065(2) Uani 1 d . .
C132 C 0.6142(4) 0.2095(6) 0.6766(6) 0.116(4) Uani 1 d . .
H13A H 0.6458(4) 0.2423(6) 0.7067(6) 0.139 Uiso 1 calc R .
C133 C 0.6142(4) 0.1149(6) 0.6865(8) 0.140(5) Uani 1 d . .
H13B H 0.6447(4) 0.0872(6) 0.7257(8) 0.167 Uiso 1 calc R .
C134 C 0.5716(4) 0.0644(6) 0.6411(7) 0.102(3) Uani 1 d . .
H13C H 0.5725(4) 0.0011(6) 0.6453(7) 0.122 Uiso 1 calc R .
C135 C 0.5279(5) 0.1070(8) 0.5898(8) 0.201(9) Uani 1 d . .
H13D H 0.4969(5) 0.0735(8) 0.5589(8) 0.242 Uiso 1 calc R .
C136 C 0.5270(5) 0.2011(7) 0.5805(8) 0.192(8) Uani 1 d . .
H13E H 0.4959(5) 0.2288(7) 0.5424(8) 0.230 Uiso 1 calc R .
C211 C 0.4199(3) 0.4063(4) 0.4683(4) 0.056(2) Uani 1 d . .
C212 C 0.3957(3) 0.3208(5) 0.4568(4) 0.068(2) Uani 1 d . .
H21A H 0.4077(3) 0.2717(5) 0.4425(4) 0.081 Uiso 1 calc R .
C213 C 0.3547(3) 0.3091(6) 0.4664(5) 0.084(3) Uani 1 d . .
H21B H 0.3380(3) 0.2525(6) 0.4570(5) 0.101 Uiso 1 calc R .
C214 C 0.3379(4) 0.3801(8) 0.4900(5) 0.092(3) Uani 1 d . .
H21C H 0.3098(4) 0.3710(8) 0.4965(5) 0.110 Uiso 1 calc R .
C215 C 0.3617(3) 0.4642(7) 0.5041(5) 0.079(2) Uani 1 d . .
H21D H 0.3503(3) 0.5114(7) 0.5210(5) 0.095 Uiso 1 calc R .
C216 C 0.4030(3) 0.4786(5) 0.4931(4) 0.068(2) Uani 1 d . .
H21E H 0.4192(3) 0.5356(5) 0.5021(4) 0.081 Uiso 1 calc R .
C221 C 0.4730(3) 0.5377(4) 0.4302(4) 0.055(2) Uani 1 d . .
C222 C 0.4247(3) 0.5742(5) 0.3702(5) 0.078(2) Uani 1 d . .
H22A H 0.3946(3) 0.5365(5) 0.3450(5) 0.094 Uiso 1 calc R .
C223 C 0.4202(5) 0.6611(6) 0.3482(5) 0.097(3) Uani 1 d . .
H22B H 0.3878(5) 0.6821(6) 0.3077(5) 0.116 Uiso 1 calc R .
C224 C 0.4632(6) 0.7184(6) 0.3850(7) 0.100(3) Uani 1 d . .
H22C H 0.4599(6) 0.7790(6) 0.3703(7) 0.120 Uiso 1 calc R .
C225 C 0.5117(5) 0.6867(6) 0.4445(7) 0.107(3) Uani 1 d . .
H22D H 0.5411(5) 0.7258(6) 0.4686(7) 0.128 Uiso 1 calc R .
C226 C 0.5171(3) 0.5940(5) 0.4692(5) 0.082(2) Uani 1 d . .
H22E H 0.5492(3) 0.5728(5) 0.5100(5) 0.099 Uiso 1 calc R .
C231 C 0.4651(3) 0.3485(4) 0.3844(4) 0.064(2) Uani 1 d . .
C232 C 0.5072(4) 0.3056(6) 0.3892(6) 0.099(3) Uani 1 d . .
H23A H 0.5415(4) 0.3112(6) 0.4318(6) 0.118 Uiso 1 calc R .
C233 C 0.4993(6) 0.2526(8) 0.3302(9) 0.131(4) Uani 1 d . .
H23B H 0.5284(6) 0.2241(8) 0.3333(9) 0.157 Uiso 1 calc R .
C234 C 0.4513(8) 0.2433(9) 0.2714(9) 0.137(5) Uani 1 d . .
H23C H 0.4466(8) 0.2066(9) 0.2334(9) 0.165 Uiso 1 calc R .
C235 C 0.4070(6) 0.2863(8) 0.2632(6) 0.133(4) Uani 1 d . .
H23D H 0.3729(6) 0.2796(8) 0.2204(6) 0.160 Uiso 1 calc R .
C236 C 0.4149(4) 0.3400(6) 0.3213(5) 0.089(3) Uani 1 d . .
H23E H 0.3859(4) 0.3704(6) 0.3171(5) 0.106 Uiso 1 calc R .
N2 N 0.1626(2) 0.4405(4) 0.5282(3) 0.069(2) Uani 1 d . .
P3 P 0.13781(7) 0.41851(13) 0.44382(10) 0.0563(5) Uani 1 d . .
P4 P 0.20650(7) 0.41191(13) 0.60884(10) 0.0574(5) Uani 1 d . .
C311 C 0.1564(3) 0.3078(5) 0.4291(4) 0.067(2) Uani 1 d . .
C312 C 0.1896(3) 0.2947(6) 0.4044(5) 0.078(2) Uani 1 d . .
H31A H 0.2004(3) 0.3450(6) 0.3896(5) 0.093 Uiso 1 calc R .
C313 C 0.2072(4) 0.2099(8) 0.4010(6) 0.105(3) Uani 1 d . .
H31B H 0.2298(4) 0.2031(8) 0.3841(6) 0.126 Uiso 1 calc R .
C314 C 0.1919(5) 0.1361(8) 0.4219(7) 0.117(3) Uani 1 d . .
H31C H 0.2041(5) 0.0783(8) 0.4202(7) 0.140 Uiso 1 calc R .
C315 C 0.1580(6) 0.1471(8) 0.4458(8) 0.154(5) Uani 1 d . .
H31D H 0.1469(6) 0.0961(8) 0.4595(8) 0.185 Uiso 1 calc R .
C316 C 0.1401(5) 0.2327(6) 0.4500(7) 0.111(3) Uani 1 d . .
H31E H 0.1174(5) 0.2394(6) 0.4666(7) 0.133 Uiso 1 calc R .
C321 C 0.0660(3) 0.4248(6) 0.3909(4) 0.070(2) Uani 1 d . .
C322 C 0.0419(3) 0.4824(8) 0.4141(6) 0.105(3) Uani 1 d . .
H32A H 0.0620(3) 0.5111(8) 0.4597(6) 0.126 Uiso 1 calc R .
C323 C -0.0161(5) 0.4976(11) 0.3655(10) 0.166(7) Uani 1 d . .
H32B H -0.0347(5) 0.5347(11) 0.3789(10) 0.199 Uiso 1 calc R .
C324 C -0.0427(6) 0.4512(15) 0.2952(11) 0.181(11) Uani 1 d . .
H32C H -0.0789(6) 0.4632(15) 0.2606(11) 0.217 Uiso 1 calc R .
C325 C -0.0177(6) 0.3933(11) 0.2788(9) 0.162(8) Uani 1 d . .
H32D H -0.0372(6) 0.3601(11) 0.2353(9) 0.194 Uiso 1 calc R .
C326 C 0.0350(4) 0.3803(6) 0.3226(5) 0.100(3) Uani 1 d . .
H32E H 0.0518(4) 0.3409(6) 0.3078(5) 0.120 Uiso 1 calc R .
C331 C 0.1588(3) 0.5019(5) 0.4036(4) 0.058(2) Uani 1 d . .
C332 C 0.2127(3) 0.5266(6) 0.4424(5) 0.078(2) Uani 1 d . .
H33A H 0.2370(3) 0.5012(6) 0.4883(5) 0.094 Uiso 1 calc R .
C333 C 0.2299(3) 0.5892(7) 0.4124(6) 0.100(3) Uani 1 d . .
H33B H 0.2662(3) 0.6050(7) 0.4380(6) 0.120 Uiso 1 calc R .
C334 C 0.1944(4) 0.6287(6) 0.3450(6) 0.103(3) Uani 1 d . .
H33C H 0.2066(4) 0.6713(6) 0.3258(6) 0.124 Uiso 1 calc R .
C335 C 0.1402(4) 0.6047(6) 0.3055(5) 0.096(3) Uani 1 d . .
H33D H 0.1161(4) 0.6301(6) 0.2595(5) 0.115 Uiso 1 calc R .
C336 C 0.1226(3) 0.5416(6) 0.3363(4) 0.079(2) Uani 1 d . .
H33E H 0.0863(3) 0.5264(6) 0.3113(4) 0.095 Uiso 1 calc R .
C411 C 0.2249(3) 0.5117(5) 0.6650(4) 0.066(2) Uani 1 d . .
C412 C 0.2505(3) 0.5043(6) 0.7423(4) 0.077(2) Uani 1 d . .
H41A H 0.2553(3) 0.4474(6) 0.7641(4) 0.093 Uiso 1 calc R .
C413 C 0.2685(3) 0.5840(7) 0.7855(5) 0.091(3) Uani 1 d . .
H41B H 0.2852(3) 0.5798(7) 0.8362(5) 0.110 Uiso 1 calc R .
C414 C 0.2615(4) 0.6682(7) 0.7531(7) 0.107(3) Uani 1 d . .
H41C H 0.2739(4) 0.7203(7) 0.7824(7) 0.128 Uiso 1 calc R .
C415 C 0.2368(5) 0.6764(7) 0.6794(7) 0.119(4) Uani 1 d . .
H41D H 0.2317(5) 0.7337(7) 0.6581(7) 0.142 Uiso 1 calc R .
C416 C 0.2190(4) 0.5990(6) 0.6357(5) 0.099(3) Uani 1 d . .
H41E H 0.2025(4) 0.6053(6) 0.5851(5) 0.119 Uiso 1 calc R .
C421 C 0.1819(3) 0.3271(5) 0.6429(4) 0.057(2) Uani 1 d . .
C422 C 0.2167(3) 0.2646(5) 0.6991(4) 0.068(2) Uani 1 d . .
H42A H 0.2536(3) 0.2668(5) 0.7196(4) 0.082 Uiso 1 calc R .
C423 C 0.1958(4) 0.2000(5) 0.7236(5) 0.082(2) Uani 1 d . .
H42B H 0.2183(4) 0.1585(5) 0.7602(5) 0.098 Uiso 1 calc R .
C424 C 0.1419(4) 0.1990(6) 0.6929(6) 0.090(3) Uani 1 d . .
H42C H 0.1279(4) 0.1551(6) 0.7087(6) 0.108 Uiso 1 calc R .
C425 C 0.1071(3) 0.2600(6) 0.6394(5) 0.083(2) Uani 1 d . .
H42D H 0.0704(3) 0.2581(6) 0.6201(5) 0.099 Uiso 1 calc R .
C426 C 0.1275(3) 0.3223(5) 0.6157(4) 0.068(2) Uani 1 d . .
H42E H 0.1042(3) 0.3638(5) 0.5798(4) 0.081 Uiso 1 calc R .
C431 C 0.2692(3) 0.3707(6) 0.6241(4) 0.075(2) Uani 1 d . .
C432 C 0.3137(3) 0.4293(8) 0.6516(5) 0.109(3) Uani 1 d . .
H43A H 0.3115(3) 0.4896(8) 0.6631(5) 0.130 Uiso 1 calc R .
C433 C 0.3616(4) 0.3956(11) 0.6617(6) 0.127(4) Uani 1 d . .
H43B H 0.3904(4) 0.4345(11) 0.6756(6) 0.152 Uiso 1 calc R .
C434 C 0.3650(5) 0.3029(13) 0.6504(7) 0.143(6) Uani 1 d . .
H43C H 0.3975(5) 0.2788(13) 0.6613(7) 0.171 Uiso 1 calc R .
C435 C 0.3243(5) 0.2506(9) 0.6254(7) 0.119(4) Uani 1 d . .
H43D H 0.3274(5) 0.1895(9) 0.6165(7) 0.143 Uiso 1 calc R .
C436 C 0.2756(4) 0.2826(7) 0.6113(5) 0.098(3) Uani 1 d . .
H43E H 0.2466(4) 0.2427(7) 0.5925(5) 0.117 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C2 Fe1 C3 95.1(5) . . ?
C2 Fe1 C1 94.9(4) . . ?
C3 Fe1 C1 104.7(4) . . ?
C2 Fe1 O10 165.9(5) . . ?
C3 Fe1 O10 94.7(6) . . ?
C1 Fe1 O10 92.3(6) . . ?
C2 Fe1 S10 133.4(3) . . ?
C3 Fe1 S10 112.8(4) . . ?
C1 Fe1 S10 111.8(3) . . ?
O10 Fe1 S10 32.6(4) . . ?
C2 Fe1 Fe3 91.9(3) . . ?
C3 Fe1 Fe3 96.0(3) . . ?
C1 Fe1 Fe3 157.6(3) . . ?
O10 Fe1 Fe3 77.2(5) . . ?
S10 Fe1 Fe3 50.48(11) . . ?
C2 Fe1 Fe2 90.6(3) . . ?
C3 Fe1 Fe2 155.6(4) . . ?
C1 Fe1 Fe2 98.4(3) . . ?
O10 Fe1 Fe2 76.3(4) . . ?
S10 Fe1 Fe2 49.52(11) . . ?
Fe3 Fe1 Fe2 60.07(4) . . ?
C6 Fe2 C4 97.5(4) . . ?
C6 Fe2 C5 103.2(3) . . ?
C4 Fe2 C5 98.9(4) . . ?
C6 Fe2 S10 105.1(3) . . ?
C4 Fe2 S10 98.3(4) . . ?
C5 Fe2 S10 144.4(3) . . ?
C6 Fe2 Fe3 150.3(2) . . ?
C4 Fe2 Fe3 104.9(3) . . ?
C5 Fe2 Fe3 92.5(3) . . ?
S10 Fe2 Fe3 52.91(10) . . ?
C6 Fe2 Fe1 93.1(2) . . ?
C4 Fe2 Fe1 158.6(4) . . ?
C5 Fe2 Fe1 96.6(2) . . ?
S10 Fe2 Fe1 60.87(15) . . ?
Fe3 Fe2 Fe1 59.70(4) . . ?
C8 Fe3 C9 100.5(6) . . ?
C8 Fe3 C7 96.8(6) . . ?
C9 Fe3 C7 102.7(5) . . ?
C8 Fe3 S10 97.1(5) . . ?
C9 Fe3 S10 99.8(4) . . ?
C7 Fe3 S10 150.8(3) . . ?
C8 Fe3 Fe1 153.2(4) . . ?
C9 Fe3 Fe1 98.3(4) . . ?
C7 Fe3 Fe1 97.5(3) . . ?
S10 Fe3 Fe1 60.81(15) . . ?
C8 Fe3 Fe2 94.7(4) . . ?
C9 Fe3 Fe2 149.5(4) . . ?
C7 Fe3 Fe2 101.5(3) . . ?
S10 Fe3 Fe2 51.82(9) . . ?
Fe1 Fe3 Fe2 60.23(4) . . ?
O10 S10 O11 114.8(9) . . ?
O10 S10 Fe2 116.9(7) . . ?
O11 S10 Fe2 115.1(7) . . ?
O10 S10 Fe3 116.1(8) . . ?
O11 S10 Fe3 112.9(6) . . ?
Fe2 S10 Fe3 75.27(13) . . ?
O10 S10 Fe1 61.0(7) . . ?
O11 S10 Fe1 175.2(8) . . ?
Fe2 S10 Fe1 69.61(9) . . ?
Fe3 S10 Fe1 68.71(9) . . ?
S10 O10 Fe1 86.4(7) . . ?
O1 C1 Fe1 175.7(8) . . ?
O2 C2 Fe1 174.6(7) . . ?
O3 C3 Fe1 174.8(10) . . ?
O4 C4 Fe2 175.7(9) . . ?
O5 C5 Fe2 176.9(7) . . ?
O6 C6 Fe2 176.1(6) . . ?
O7 C7 Fe3 178.5(7) . . ?
O8 C8 Fe3 176.3(11) . . ?
O9 C9 Fe3 178.2(10) . . ?
Cl12 C10 Cl11 112.6(8) . . ?
N1 P1 C121 114.0(3) . . ?
N1 P1 C111 107.4(3) . . ?
C121 P1 C111 108.3(3) . . ?
N1 P1 C131 113.6(4) . . ?
C121 P1 C131 106.9(4) . . ?
C111 P1 C131 106.3(3) . . ?
P1 N1 P2 147.5(4) . . ?
N1 P2 C221 108.6(3) . . ?
N1 P2 C211 115.3(3) . . ?
C221 P2 C211 106.5(3) . . ?
N1 P2 C231 111.2(4) . . ?
C221 P2 C231 107.7(3) . . ?
C211 P2 C231 107.3(3) . . ?
C112 C111 C116 117.2(7) . . ?
C112 C111 P1 119.6(6) . . ?
C116 C111 P1 123.1(7) . . ?
C111 C112 C113 119.4(9) . . ?
C114 C113 C112 120.6(11) . . ?
C115 C114 C113 119.7(9) . . ?
C114 C115 C116 123.0(10) . . ?
C115 C116 C111 120.0(10) . . ?
C122 C121 C126 116.3(8) . . ?
C122 C121 P1 120.3(7) . . ?
C126 C121 P1 123.4(6) . . ?
C123 C122 C121 120.7(9) . . ?
C124 C123 C122 121.0(10) . . ?
C125 C124 C123 119.9(11) . . ?
C124 C125 C126 120.9(11) . . ?
C125 C126 C121 121.1(9) . . ?
C132 C131 C136 116.6(8) . . ?
C132 C131 P1 124.1(6) . . ?
C136 C131 P1 119.3(6) . . ?
C131 C132 C133 121.7(8) . . ?
C134 C133 C132 121.2(10) . . ?
C135 C134 C133 117.4(9) . . ?
C134 C135 C136 121.7(9) . . ?
C131 C136 C135 121.0(9) . . ?
C212 C211 C216 119.1(7) . . ?
C212 C211 P2 120.8(6) . . ?
C216 C211 P2 119.9(5) . . ?
C213 C212 C211 120.3(8) . . ?
C212 C213 C214 120.4(8) . . ?
C213 C214 C215 121.0(8) . . ?
C214 C215 C216 119.7(8) . . ?
C215 C216 C211 119.4(8) . . ?
C226 C221 C222 118.8(6) . . ?
C226 C221 P2 120.1(6) . . ?
C222 C221 P2 120.9(5) . . ?
C223 C222 C221 122.7(8) . . ?
C222 C223 C224 119.9(10) . . ?
C223 C224 C225 120.1(9) . . ?
C224 C225 C226 120.7(8) . . ?
C221 C226 C225 117.7(8) . . ?
C232 C231 C236 119.3(8) . . ?
C232 C231 P2 119.9(7) . . ?
C236 C231 P2 120.7(6) . . ?
C231 C232 C233 120.2(10) . . ?
C234 C233 C232 119.9(11) . . ?
C233 C234 C235 122.2(12) . . ?
C236 C235 C234 117.8(12) . . ?
C231 C236 C235 120.5(10) . . ?
P4 N2 P3 144.3(4) . . ?
N2 P3 C321 111.3(4) . . ?
N2 P3 C311 113.3(3) . . ?
C321 P3 C311 108.0(4) . . ?
N2 P3 C331 111.1(3) . . ?
C321 P3 C331 105.2(3) . . ?
C311 P3 C331 107.6(4) . . ?
N2 P4 C411 107.5(3) . . ?
N2 P4 C421 111.7(3) . . ?
C411 P4 C421 109.0(3) . . ?
N2 P4 C431 115.9(3) . . ?
C411 P4 C431 104.5(4) . . ?
C421 P4 C431 107.9(4) . . ?
C312 C311 C316 118.5(8) . . ?
C312 C311 P3 123.7(6) . . ?
C316 C311 P3 117.6(7) . . ?
C313 C312 C311 122.0(8) . . ?
C314 C313 C312 119.9(10) . . ?
C313 C314 C315 119.3(11) . . ?
C314 C315 C316 121.3(11) . . ?
C311 C316 C315 119.0(11) . . ?
C322 C321 C326 120.1(8) . . ?
C322 C321 P3 118.5(7) . . ?
C326 C321 P3 121.0(8) . . ?
C321 C322 C323 118.4(12) . . ?
C324 C323 C322 115.7(14) . . ?
C325 C324 C323 122.2(17) . . ?
C324 C325 C326 121.7(19) . . ?
C325 C326 C321 121.5(13) . . ?
C336 C331 C332 120.1(7) . . ?
C336 C331 P3 121.5(5) . . ?
C332 C331 P3 118.3(6) . . ?
C333 C332 C331 119.5(8) . . ?
C334 C333 C332 121.1(8) . . ?
C333 C334 C335 120.1(8) . . ?
C334 C335 C336 118.9(9) . . ?
C331 C336 C335 120.4(7) . . ?
C416 C411 C412 117.6(7) . . ?
C416 C411 P4 121.6(6) . . ?
C412 C411 P4 120.7(6) . . ?
C413 C412 C411 119.1(8) . . ?
C414 C413 C412 120.4(9) . . ?
C415 C414 C413 121.1(9) . . ?
C414 C415 C416 119.6(9) . . ?
C415 C416 C411 122.2(9) . . ?
C426 C421 C422 117.6(7) . . ?
C426 C421 P4 120.2(5) . . ?
C422 C421 P4 122.2(5) . . ?
C423 C422 C421 120.1(7) . . ?
C424 C423 C422 118.5(8) . . ?
C423 C424 C425 123.0(8) . . ?
C426 C425 C424 118.4(8) . . ?
C425 C426 C421 122.4(7) . . ?
C436 C431 C432 117.6(9) . . ?
C436 C431 P4 121.8(7) . . ?
C432 C431 P4 120.6(8) . . ?
C431 C432 C433 119.3(11) . . ?
C434 C433 C432 118.6(12) . . ?
C435 C434 C433 121.2(12) . . ?
C434 C435 C436 121.5(14) . . ?
C431 C436 C435 121.6(11) . . ?
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
Fe1 C2 1.716(11) . ?
Fe1 C3 1.774(11) . ?
Fe1 C1 1.801(11) . ?
Fe1 O10 2.139(14) . ?
Fe1 S10 2.441(5) . ?
Fe1 Fe3 2.605(2) . ?
Fe1 Fe2 2.619(2) . ?
Fe2 C6 1.748(8) . ?
Fe2 C4 1.750(10) . ?
Fe2 C5 1.791(8) . ?
Fe2 S10 2.125(4) . ?
Fe2 Fe3 2.6148(15) . ?
Fe3 C8 1.700(12) . ?
Fe3 C9 1.713(12) . ?
Fe3 C7 1.778(11) . ?
Fe3 S10 2.157(4) . ?
S10 O10 1.32(2) . ?
S10 O11 1.549(13) . ?
C1 O1 1.135(10) . ?
C2 O2 1.184(10) . ?
C3 O3 1.166(11) . ?
C4 O4 1.146(10) . ?
C5 O5 1.158(8) . ?
C6 O6 1.154(8) . ?
C7 O7 1.164(11) . ?
C8 O8 1.184(12) . ?
C9 O9 1.185(12) . ?
C10 Cl12 1.66(2) . ?
C10 Cl11 1.74(2) . ?
P1 N1 1.564(7) . ?
P1 C121 1.797(8) . ?
P1 C111 1.797(7) . ?
P1 C131 1.806(7) . ?
N1 P2 1.576(6) . ?
P2 C221 1.787(7) . ?
P2 C211 1.816(7) . ?
P2 C231 1.818(7) . ?
C111 C112 1.386(11) . ?
C111 C116 1.393(10) . ?
C112 C113 1.426(12) . ?
C113 C114 1.336(15) . ?
C114 C115 1.311(14) . ?
C115 C116 1.374(13) . ?
C121 C122 1.386(10) . ?
C121 C126 1.405(11) . ?
C122 C123 1.379(13) . ?
C123 C124 1.349(14) . ?
C124 C125 1.339(14) . ?
C125 C126 1.368(14) . ?
C131 C132 1.310(11) . ?
C131 C136 1.355(11) . ?
C132 C133 1.402(12) . ?
C133 C134 1.325(13) . ?
C134 C135 1.315(13) . ?
C135 C136 1.391(14) . ?
C211 C212 1.398(9) . ?
C211 C216 1.402(10) . ?
C212 C213 1.356(11) . ?
C213 C214 1.371(12) . ?
C214 C215 1.369(12) . ?
C215 C216 1.391(10) . ?
C221 C226 1.377(10) . ?
C221 C222 1.412(10) . ?
C222 C223 1.340(11) . ?
C223 C224 1.362(14) . ?
C224 C225 1.386(14) . ?
C225 C226 1.436(12) . ?
C231 C232 1.353(10) . ?
C231 C236 1.369(10) . ?
C232 C233 1.407(15) . ?
C233 C234 1.30(2) . ?
C234 C235 1.38(2) . ?
C235 C236 1.393(13) . ?
N2 P4 1.561(6) . ?
N2 P3 1.591(6) . ?
P3 C321 1.786(7) . ?
P3 C311 1.798(8) . ?
P3 C331 1.804(7) . ?
P4 C411 1.787(8) . ?
P4 C421 1.796(7) . ?
P4 C431 1.809(8) . ?
C311 C312 1.374(11) . ?
C311 C316 1.376(11) . ?
C312 C313 1.367(12) . ?
C313 C314 1.346(14) . ?
C314 C315 1.38(2) . ?
C315 C316 1.384(15) . ?
C321 C322 1.372(13) . ?
C321 C326 1.406(12) . ?
C322 C323 1.463(14) . ?
C323 C324 1.45(2) . ?
C324 C325 1.30(3) . ?
C325 C326 1.33(2) . ?
C331 C336 1.380(10) . ?
C331 C332 1.388(9) . ?
C332 C333 1.378(12) . ?
C333 C334 1.377(13) . ?
C334 C335 1.392(12) . ?
C335 C336 1.402(11) . ?
C411 C416 1.395(11) . ?
C411 C412 1.419(10) . ?
C412 C413 1.407(11) . ?
C413 C414 1.379(12) . ?
C414 C415 1.353(13) . ?
C415 C416 1.384(13) . ?
C421 C426 1.388(9) . ?
C421 C422 1.418(9) . ?
C422 C423 1.390(11) . ?
C423 C424 1.356(12) . ?
C424 C425 1.379(12) . ?
C425 C426 1.346(11) . ?
C431 C436 1.356(12) . ?
C431 C432 1.405(12) . ?
C432 C433 1.409(14) . ?
C433 C434 1.39(2) . ?
C434 C435 1.28(2) . ?
C435 C436 1.389(13) . ?
