#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:18:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179321 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/18/4321827.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_4321827
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         'C36 H30 P2 N Fe2 C6 S2 O10 (C2 H3 N)'
_chemical_formula_sum            'C80 H63 Fe2 N3 O10 P4 S2'
_chemical_formula_weight         1526.03
_chemical_name_common            '[PPN]₂[Fe₂(CO)₆(μ-SO₂)₂]'
_chemical_name_systematic
; 
Di-(Bis-triphenylphosphonium iminium)(hexacarbonyl μ-sulfur dioxide diferrate) 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.6914(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0295(5)
_cell_length_b                   26.3564(13)
_cell_length_c                   14.1032(7)
_cell_measurement_reflns_used    24070
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.45
_cell_volume                     3715.6(3)
_computing_cell_refinement       'SAINTPLUS-NT (Bruker-AXS, 1997)'
_computing_data_collection       'ASTRO-NT (Bruker-AXS, 1997)'
_computing_data_reduction        'SAINTPLUS-NT (Bruker-AXS, 1997)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker-AXS, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'BRUKER-AXS SMART-1000 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            24070
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  'not reported'
_exptl_absorpt_correction_T_min  'not reported'
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.001
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.477(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         15572
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1137P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1825
_reflns_number_gt                11223
_reflns_number_total             15572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980762j_2.cif
_cod_data_source_block           s28g
_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 
;
_cod_database_code               4321827
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.10083(8) 0.07577(3) -0.82381(6) 0.0361(2) Uani 1 1 d . . .
Fe2 Fe -0.09003(8) 0.03609(3) -0.72933(6) 0.0374(2) Uani 1 1 d . . .
C1 C 0.1540(6) 0.0731(3) -0.9402(5) 0.0399(14) Uani 1 1 d . . .
O1 O 0.1872(5) 0.0699(2) -1.0163(4) 0.0556(12) Uani 1 1 d . . .
C2 C 0.0727(6) 0.1422(2) -0.7944(4) 0.0291(12) Uani 1 1 d . . .
O2 O 0.0749(5) 0.18268(19) -0.7726(5) 0.0680(15) Uani 1 1 d . . .
C3 C 0.2619(6) 0.0735(3) -0.7584(4) 0.0416(14) Uani 1 1 d . . .
O3 O 0.3678(5) 0.0727(2) -0.7219(3) 0.0589(13) Uani 1 1 d . . .
C4 C -0.2169(6) -0.0113(3) -0.7469(4) 0.0385(14) Uani 1 1 d . . .
O4 O -0.2988(5) -0.0412(2) -0.7590(4) 0.0559(12) Uani 1 1 d . . .
C5 C -0.0039(7) 0.0215(2) -0.6154(4) 0.0418(15) Uani 1 1 d . . .
O5 O 0.0383(5) 0.00969(19) -0.5411(3) 0.0571(13) Uani 1 1 d . . .
C6 C -0.1788(8) 0.0893(3) -0.6827(5) 0.0569(19) Uani 1 1 d . . .
O6 O -0.2310(7) 0.1220(2) -0.6515(5) 0.0843(19) Uani 1 1 d . . .
S1 S 0.07413(15) -0.00516(5) -0.79477(12) 0.0362(3) Uani 1 1 d . . .
O7 O 0.1742(4) -0.02831(16) -0.7264(3) 0.0493(11) Uani 1 1 d . . .
O8 O 0.0425(5) -0.03924(17) -0.8745(4) 0.0554(13) Uani 1 1 d . . .
S2 S -0.11789(14) 0.07232(7) -0.87044(11) 0.0397(3) Uani 1 1 d . . .
O9 O -0.1879(5) 0.1218(2) -0.8736(4) 0.0614(14) Uani 1 1 d . . .
O10 O -0.1637(4) 0.0414(2) -0.9529(3) 0.0562(12) Uani 1 1 d . . .
N1 N 0.3256(4) -0.08916(18) -0.2618(3) 0.0316(10) Uani 1 1 d . . .
P11 P 0.25590(13) -0.09004(5) -0.16573(9) 0.0235(3) Uani 1 1 d . . .
P12 P 0.39013(13) -0.12247(5) -0.33966(10) 0.0265(3) Uani 1 1 d . . .
C100 C 0.4424(5) -0.0791(2) -0.4274(4) 0.0304(12) Uani 1 1 d . . .
C101 C 0.3507(7) -0.0427(3) -0.4630(5) 0.0457(15) Uani 1 1 d . . .
H10B H 0.2657 -0.0415 -0.4412 0.055 Uiso 1 1 calc R . .
C102 C 0.3871(7) -0.0072(3) -0.5332(5) 0.0535(18) Uani 1 1 d . . .
H10C H 0.3263 0.0171 -0.5576 0.064 Uiso 1 1 calc R . .
C103 C 0.5149(7) -0.0096(3) -0.5641(5) 0.0472(16) Uani 1 1 d . . .
H10D H 0.5409 0.0135 -0.6090 0.057 Uiso 1 1 calc R . .
C104 C 0.6041(6) -0.0466(2) -0.5278(4) 0.0376(13) Uani 1 1 d . . .
H10E H 0.6889 -0.0486 -0.5497 0.045 Uiso 1 1 calc R . .
C105 C 0.5673(5) -0.0807(2) -0.4591(4) 0.0353(13) Uani 1 1 d . . .
H10F H 0.6285 -0.1048 -0.4345 0.042 Uiso 1 1 calc R . .
C106 C 0.2803(5) -0.1685(2) -0.4000(4) 0.0332(13) Uani 1 1 d . . .
C107 C 0.2285(7) -0.2072(3) -0.3462(5) 0.0466(16) Uani 1 1 d . . .
H10G H 0.2494 -0.2086 -0.2808 0.056 Uiso 1 1 calc R . .
C108 C 0.1442(7) -0.2441(3) -0.3917(5) 0.0521(18) Uani 1 1 d . . .
H10H H 0.1059 -0.2691 -0.3561 0.062 Uiso 1 1 calc R . .
C109 C 0.1185(6) -0.2432(3) -0.4892(6) 0.0523(19) Uani 1 1 d . . .
H10I H 0.0639 -0.2679 -0.5193 0.063 Uiso 1 1 calc R . .
C110 C 0.1722(6) -0.2067(3) -0.5413(5) 0.0462(17) Uani 1 1 d . . .
H11A H 0.1554 -0.2068 -0.6071 0.055 Uiso 1 1 calc R . .
C111 C 0.2528(6) -0.1687(3) -0.4975(4) 0.0379(14) Uani 1 1 d . . .
H11B H 0.2881 -0.1435 -0.5343 0.046 Uiso 1 1 calc R . .
C112 C 0.5368(5) -0.1569(2) -0.2956(4) 0.0266(11) Uani 1 1 d . . .
C113 C 0.6262(6) -0.1341(2) -0.2279(4) 0.0355(13) Uani 1 1 d . . .
H11C H 0.6068 -0.1025 -0.2033 0.043 Uiso 1 1 calc R . .
C114 C 0.7449(6) -0.1587(3) -0.1969(5) 0.0419(15) Uani 1 1 d . . .
H11D H 0.8047 -0.1432 -0.1520 0.050 Uiso 1 1 calc R . .
C115 C 0.7743(6) -0.2052(3) -0.2317(4) 0.0401(14) Uani 1 1 d . . .
H11E H 0.8530 -0.2217 -0.2099 0.048 Uiso 1 1 calc R . .
C116 C 0.6858(6) -0.2280(2) -0.3002(5) 0.0415(14) Uani 1 1 d . . .
H11F H 0.7069 -0.2594 -0.3251 0.050 Uiso 1 1 calc R . .
C117 C 0.5672(6) -0.2046(2) -0.3314(4) 0.0326(12) Uani 1 1 d . . .
H11G H 0.5078 -0.2205 -0.3761 0.039 Uiso 1 1 calc R . .
C118 C 0.2407(5) -0.15265(19) -0.1178(3) 0.0237(10) Uani 1 1 d . . .
C119 C 0.3578(5) -0.1788(2) -0.0869(4) 0.0294(12) Uani 1 1 d . . .
H11H H 0.4394 -0.1619 -0.0819 0.035 Uiso 1 1 calc R . .
C120 C 0.3531(6) -0.2295(2) -0.0639(4) 0.0353(13) Uani 1 1 d . . .
H12A H 0.4315 -0.2466 -0.0439 0.042 Uiso 1 1 calc R . .
C121 C 0.2319(6) -0.2551(2) -0.0703(4) 0.0365(13) Uani 1 1 d . . .
H12B H 0.2290 -0.2897 -0.0574 0.044 Uiso 1 1 calc R . .
C122 C 0.1159(6) -0.2289(2) -0.0961(4) 0.0348(13) Uani 1 1 d . . .
H12C H 0.0342 -0.2458 -0.0981 0.042 Uiso 1 1 calc R . .
C123 C 0.1188(5) -0.1780(2) -0.1191(4) 0.0333(13) Uani 1 1 d . . .
H12D H 0.0395 -0.1606 -0.1353 0.040 Uiso 1 1 calc R . .
C124 C 0.0933(5) -0.0629(2) -0.1878(4) 0.0273(11) Uani 1 1 d . . .
C125 C 0.0292(6) -0.0673(2) -0.2787(5) 0.0421(15) Uani 1 1 d . . .
H12E H 0.0711 -0.0844 -0.3258 0.051 Uiso 1 1 calc R . .
C126 C -0.0969(6) -0.0465(3) -0.2996(5) 0.0489(17) Uani 1 1 d . . .
H12F H -0.1410 -0.0506 -0.3597 0.059 Uiso 1 1 calc R . .
C127 C -0.1560(6) -0.0197(2) -0.2303(5) 0.0418(15) Uani 1 1 d . . .
H12G H -0.2397 -0.0052 -0.2445 0.050 Uiso 1 1 calc R . .
C128 C -0.0935(6) -0.0143(2) -0.1413(5) 0.0413(14) Uani 1 1 d . . .
H12H H -0.1342 0.0044 -0.0958 0.050 Uiso 1 1 calc R . .
C129 C 0.0284(6) -0.0361(2) -0.1185(4) 0.0329(12) Uani 1 1 d . . .
H12I H 0.0686 -0.0333 -0.0569 0.039 Uiso 1 1 calc R . .
C130 C 0.3538(5) -0.05367(19) -0.0780(4) 0.0264(11) Uani 1 1 d . . .
C131 C 0.4570(5) -0.0230(2) -0.1057(4) 0.0317(12) Uani 1 1 d . . .
H13A H 0.4737 -0.0212 -0.1695 0.038 Uiso 1 1 calc R . .
C132 C 0.5344(6) 0.0046(2) -0.0388(5) 0.0391(14) Uani 1 1 d . . .
H13B H 0.6053 0.0240 -0.0572 0.047 Uiso 1 1 calc R . .
C133 C 0.5062(6) 0.0035(2) 0.0561(5) 0.0403(15) Uani 1 1 d . . .
H13C H 0.5575 0.0226 0.1008 0.048 Uiso 1 1 calc R . .
C134 C 0.4037(6) -0.0254(2) 0.0838(4) 0.0387(14) Uani 1 1 d . . .
H13D H 0.3839 -0.0252 0.1471 0.046 Uiso 1 1 calc R . .
C135 C 0.3284(5) -0.0554(2) 0.0176(4) 0.0289(12) Uani 1 1 d . . .
H13E H 0.2616 -0.0765 0.0373 0.035 Uiso 1 1 calc R . .
N2 N -0.2969(5) -0.26858(18) -0.7659(3) 0.0328(10) Uani 1 1 d . . .
P21 P -0.35215(14) -0.23565(5) -0.68438(10) 0.0275(3) Uani 1 1 d . . .
P22 P -0.23255(13) -0.26826(5) -0.86348(10) 0.0261(3) Uani 1 1 d . . .
C200 C -0.3990(6) -0.2788(2) -0.5943(4) 0.0326(12) Uani 1 1 d . . .
C201 C -0.3052(6) -0.3150(3) -0.5590(5) 0.0443(15) Uani 1 1 d . . .
H20A H -0.2210 -0.3162 -0.5821 0.053 Uiso 1 1 calc R . .
C202 C -0.3377(8) -0.3488(3) -0.4901(5) 0.0547(19) Uani 1 1 d . . .
H20B H -0.2755 -0.3728 -0.4669 0.066 Uiso 1 1 calc R . .
C203 C -0.4619(7) -0.3472(3) -0.4554(5) 0.0507(18) Uani 1 1 d . . .
H20C H -0.4834 -0.3703 -0.4093 0.061 Uiso 1 1 calc R . .
C204 C -0.5533(7) -0.3119(3) -0.4883(5) 0.0476(16) Uani 1 1 d . . .
H20D H -0.6366 -0.3108 -0.4638 0.057 Uiso 1 1 calc R . .
C205 C -0.5235(6) -0.2770(2) -0.5585(4) 0.0330(12) Uani 1 1 d . . .
H20E H -0.5864 -0.2530 -0.5807 0.040 Uiso 1 1 calc R . .
C206 C -0.4986(5) -0.1998(2) -0.7242(4) 0.0270(11) Uani 1 1 d . . .
C207 C -0.5955(5) -0.2222(2) -0.7861(5) 0.0365(13) Uani 1 1 d . . .
H20F H -0.5839 -0.2554 -0.8066 0.044 Uiso 1 1 calc R . .
C208 C -0.7103(6) -0.1954(3) -0.8177(5) 0.0482(17) Uani 1 1 d . . .
H20G H -0.7739 -0.2103 -0.8607 0.058 Uiso 1 1 calc R . .
C209 C -0.7295(6) -0.1470(3) -0.7857(4) 0.0415(15) Uani 1 1 d . . .
H20H H -0.8084 -0.1300 -0.8046 0.050 Uiso 1 1 calc R . .
C210 C -0.6327(6) -0.1233(2) -0.7255(4) 0.0395(14) Uani 1 1 d . . .
H21A H -0.6443 -0.0901 -0.7057 0.047 Uiso 1 1 calc R . .
C211 C -0.5173(6) -0.1504(2) -0.6950(4) 0.0363(13) Uani 1 1 d . . .
H21B H -0.4519 -0.1349 -0.6543 0.044 Uiso 1 1 calc R . .
C212 C -0.2337(5) -0.1909(2) -0.6280(4) 0.0294(12) Uani 1 1 d . . .
C213 C -0.2116(6) -0.1896(2) -0.5282(4) 0.0342(13) Uani 1 1 d . . .
H21C H -0.2530 -0.2132 -0.4913 0.041 Uiso 1 1 calc R . .
C214 C -0.1277(6) -0.1528(3) -0.4852(4) 0.0422(15) Uani 1 1 d . . .
H21D H -0.1151 -0.1512 -0.4192 0.051 Uiso 1 1 calc R . .
C215 C -0.0627(6) -0.1186(2) -0.5397(5) 0.0418(15) Uani 1 1 d . . .
H21E H -0.0057 -0.0944 -0.5105 0.050 Uiso 1 1 calc R . .
C216 C -0.0828(6) -0.1205(2) -0.6386(5) 0.0430(15) Uani 1 1 d . . .
H21F H -0.0396 -0.0975 -0.6757 0.052 Uiso 1 1 calc R . .
C217 C -0.1663(6) -0.1563(2) -0.6808(4) 0.0359(13) Uani 1 1 d . . .
H21G H -0.1784 -0.1575 -0.7469 0.043 Uiso 1 1 calc R . .
C218 C -0.0687(5) -0.2973(2) -0.8465(4) 0.0292(12) Uani 1 1 d . . .
C219 C 0.0062(6) -0.2883(2) -0.7611(5) 0.0402(14) Uani 1 1 d . . .
H21H H -0.0277 -0.2681 -0.7148 0.048 Uiso 1 1 calc R . .
C220 C 0.1333(6) -0.3101(3) -0.7455(5) 0.0450(16) Uani 1 1 d . . .
H22A H 0.1845 -0.3044 -0.6885 0.054 Uiso 1 1 calc R . .
C221 C 0.1826(6) -0.3401(2) -0.8151(5) 0.0445(16) Uani 1 1 d . . .
H22B H 0.2663 -0.3552 -0.8042 0.053 Uiso 1 1 calc R . .
C222 C 0.1091(6) -0.3478(3) -0.8996(5) 0.0450(16) Uani 1 1 d . . .
H22C H 0.1433 -0.3676 -0.9465 0.054 Uiso 1 1 calc R . .
C223 C -0.0155(6) -0.3262(2) -0.9157(5) 0.0372(14) Uani 1 1 d . . .
H22D H -0.0645 -0.3312 -0.9738 0.045 Uiso 1 1 calc R . .
C224 C -0.3338(5) -0.30372(19) -0.9514(4) 0.0276(11) Uani 1 1 d . . .
C225 C -0.3163(6) -0.2990(2) -1.0473(4) 0.0340(13) Uani 1 1 d . . .
H22E H -0.2480 -0.2785 -1.0663 0.041 Uiso 1 1 calc R . .
C226 C -0.3970(5) -0.3238(2) -1.1147(5) 0.0355(13) Uani 1 1 d . . .
H22F H -0.3842 -0.3200 -1.1789 0.043 Uiso 1 1 calc R . .
C227 C -0.4977(6) -0.3545(2) -1.0865(5) 0.0404(15) Uani 1 1 d . . .
H22G H -0.5516 -0.3718 -1.1325 0.048 Uiso 1 1 calc R . .
C228 C -0.5205(6) -0.3603(2) -0.9950(5) 0.0413(15) Uani 1 1 d . . .
H22H H -0.5905 -0.3807 -0.9782 0.050 Uiso 1 1 calc R . .
C229 C -0.4367(6) -0.3348(2) -0.9231(4) 0.0315(12) Uani 1 1 d . . .
H22I H -0.4502 -0.3387 -0.8590 0.038 Uiso 1 1 calc R . .
C230 C -0.2165(5) -0.20594(19) -0.9110(4) 0.0267(11) Uani 1 1 d . . .
C231 C -0.3328(5) -0.1767(2) -0.9274(4) 0.0296(12) Uani 1 1 d . . .
H23A H -0.4166 -0.1915 -0.9242 0.036 Uiso 1 1 calc R . .
C232 C -0.3216(6) -0.1246(2) -0.9487(4) 0.0325(12) Uani 1 1 d . . .
H23B H -0.3983 -0.1048 -0.9581 0.039 Uiso 1 1 calc R . .
C233 C -0.1993(6) -0.1032(2) -0.9557(4) 0.0341(13) Uani 1 1 d . . .
H23C H -0.1931 -0.0687 -0.9684 0.041 Uiso 1 1 calc R . .
C234 C -0.0847(6) -0.1320(2) -0.9442(4) 0.0373(13) Uani 1 1 d . . .
H23D H -0.0021 -0.1171 -0.9516 0.045 Uiso 1 1 calc R . .
C235 C -0.0921(5) -0.1842(2) -0.9211(4) 0.0315(12) Uani 1 1 d . . .
H23E H -0.0147 -0.2037 -0.9128 0.038 Uiso 1 1 calc R . .
N3 N 0.5171(10) 0.0793(4) 0.7235(7) 0.043(2) Uiso 0.50 1 d P . .
C31 C 0.4099(9) 0.0758(4) 0.7231(7) 0.0236(19) Uiso 0.50 1 d P . .
C32 C 0.2681(12) 0.0701(6) 0.7302(9) 0.044(3) Uiso 0.50 1 d P . .
H32A H 0.2221 0.0723 0.6679 0.053 Uiso 0.50 1 calc PR . .
H32B H 0.2370 0.0965 0.7698 0.053 Uiso 0.50 1 calc PR . .
H32C H 0.2508 0.0376 0.7576 0.053 Uiso 0.50 1 calc PR . .
N4 N -0.0048(11) 0.1318(4) -0.4508(8) 0.049(3) Uiso 0.50 1 d P . .
C41 C -0.0947(10) 0.1081(4) -0.4370(8) 0.027(2) Uiso 0.50 1 d P . .
C42 C -0.2133(10) 0.0780(4) -0.4237(8) 0.034(2) Uiso 0.50 1 d P . .
H42A H -0.2821 0.0860 -0.4727 0.041 Uiso 0.50 1 calc PR . .
H42B H -0.2445 0.0854 -0.3626 0.041 Uiso 0.50 1 calc PR . .
H42C H -0.1916 0.0426 -0.4269 0.041 Uiso 0.50 1 calc PR . .
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'
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
C1 Fe1 C3 98.5(3) . . ?
C1 Fe1 C2 108.2(3) . . ?
C3 Fe1 C2 93.7(3) . . ?
C1 Fe1 S1 100.7(2) . . ?
C3 Fe1 S1 89.4(2) . . ?
C2 Fe1 S1 150.05(18) . . ?
C1 Fe1 S2 95.08(18) . . ?
C3 Fe1 S2 165.6(2) . . ?
C2 Fe1 S2 86.54(18) . . ?
S1 Fe1 S2 83.32(7) . . ?
C1 Fe1 Fe2 137.8(2) . . ?
C3 Fe1 Fe2 112.8(2) . . ?
C2 Fe1 Fe2 97.65(18) . . ?
S1 Fe1 Fe2 54.19(5) . . ?
S2 Fe1 Fe2 52.99(5) . . ?
C4 Fe2 C5 105.0(3) . . ?
C4 Fe2 C6 103.0(3) . . ?
C5 Fe2 C6 93.1(3) . . ?
C4 Fe2 S2 98.16(19) . . ?
C5 Fe2 S2 155.9(2) . . ?
C6 Fe2 S2 87.9(2) . . ?
C4 Fe2 S1 98.2(2) . . ?
C5 Fe2 S1 87.1(2) . . ?
C6 Fe2 S1 157.9(3) . . ?
S2 Fe2 S1 83.18(7) . . ?
C4 Fe2 Fe1 138.25(19) . . ?
C5 Fe2 Fe1 102.7(2) . . ?
C6 Fe2 Fe1 106.0(3) . . ?
S2 Fe2 Fe1 54.24(5) . . ?
S1 Fe2 Fe1 52.72(4) . . ?
O1 C1 Fe1 177.8(6) . . ?
O2 C2 Fe1 169.8(5) . . ?
O3 C3 Fe1 175.8(6) . . ?
O4 C4 Fe2 179.1(6) . . ?
O5 C5 Fe2 172.6(6) . . ?
O6 C6 Fe2 177.9(7) . . ?
O8 S1 O7 110.2(3) . . ?
O8 S1 Fe1 118.6(2) . . ?
O7 S1 Fe1 116.1(2) . . ?
O8 S1 Fe2 119.9(2) . . ?
O7 S1 Fe2 114.7(2) . . ?
Fe1 S1 Fe2 73.10(5) . . ?
O10 S2 O9 110.5(3) . . ?
O10 S2 Fe2 119.0(2) . . ?
O9 S2 Fe2 115.7(2) . . ?
O10 S2 Fe1 119.5(2) . . ?
O9 S2 Fe1 115.1(2) . . ?
Fe2 S2 Fe1 72.77(5) . . ?
P11 N1 P12 145.4(3) . . ?
N1 P11 C124 107.9(2) . . ?
N1 P11 C130 109.2(3) . . ?
C124 P11 C130 110.3(2) . . ?
N1 P11 C118 113.2(2) . . ?
C124 P11 C118 109.3(2) . . ?
C130 P11 C118 106.9(2) . . ?
N1 P12 C100 106.5(3) . . ?
N1 P12 C112 114.2(2) . . ?
C100 P12 C112 106.5(2) . . ?
N1 P12 C106 115.5(3) . . ?
C100 P12 C106 107.7(3) . . ?
C112 P12 C106 105.9(3) . . ?
C105 C100 C101 120.0(5) . . ?
C105 C100 P12 122.3(4) . . ?
C101 C100 P12 117.7(4) . . ?
C100 C101 C102 120.1(6) . . ?
C103 C102 C101 118.8(6) . . ?
C102 C103 C104 119.9(6) . . ?
C103 C104 C105 120.6(6) . . ?
C100 C105 C104 120.7(5) . . ?
C111 C106 C107 119.0(5) . . ?
C111 C106 P12 122.5(5) . . ?
C107 C106 P12 118.4(5) . . ?
C106 C107 C108 119.6(6) . . ?
C109 C108 C107 119.9(7) . . ?
C110 C109 C108 120.4(6) . . ?
C109 C110 C111 120.8(6) . . ?
C106 C111 C110 120.2(6) . . ?
C113 C112 C117 119.3(5) . . ?
C113 C112 P12 118.9(4) . . ?
C117 C112 P12 121.7(4) . . ?
C112 C113 C114 120.0(6) . . ?
C115 C114 C113 120.7(6) . . ?
C114 C115 C116 119.6(5) . . ?
C117 C116 C115 120.9(6) . . ?
C116 C117 C112 119.6(5) . . ?
C123 C118 C119 118.7(5) . . ?
C123 C118 P11 122.5(4) . . ?
C119 C118 P11 118.4(4) . . ?
C120 C119 C118 120.5(5) . . ?
C119 C120 C121 120.2(5) . . ?
C122 C121 C120 119.4(5) . . ?
C121 C122 C123 121.0(5) . . ?
C122 C123 C118 119.9(5) . . ?
C125 C124 C129 118.6(5) . . ?
C125 C124 P11 118.2(4) . . ?
C129 C124 P11 123.2(4) . . ?
C126 C125 C124 120.4(6) . . ?
C127 C126 C125 119.3(6) . . ?
C128 C127 C126 120.9(5) . . ?
C127 C128 C129 120.6(6) . . ?
C128 C129 C124 120.2(5) . . ?
C131 C130 C135 119.3(5) . . ?
C131 C130 P11 119.6(4) . . ?
C135 C130 P11 121.1(4) . . ?
C132 C131 C130 120.3(6) . . ?
C131 C132 C133 120.0(6) . . ?
C134 C133 C132 120.4(6) . . ?
C133 C134 C135 120.3(6) . . ?
C130 C135 C134 119.8(5) . . ?
P22 N2 P21 146.3(3) . . ?
N2 P21 C200 107.1(3) . . ?
N2 P21 C206 112.9(3) . . ?
C200 P21 C206 107.5(3) . . ?
N2 P21 C212 114.9(3) . . ?
C200 P21 C212 107.6(3) . . ?
C206 P21 C212 106.5(2) . . ?
N2 P22 C230 113.0(3) . . ?
N2 P22 C224 110.7(3) . . ?
C230 P22 C224 106.4(2) . . ?
N2 P22 C218 108.4(3) . . ?
C230 P22 C218 109.2(3) . . ?
C224 P22 C218 109.1(2) . . ?
C205 C200 C201 119.5(5) . . ?
C205 C200 P21 122.1(4) . . ?
C201 C200 P21 118.4(5) . . ?
C202 C201 C200 120.0(6) . . ?
C203 C202 C201 120.3(7) . . ?
C204 C203 C202 120.3(6) . . ?
C203 C204 C205 120.8(6) . . ?
C200 C205 C204 119.1(6) . . ?
C211 C206 C207 119.0(5) . . ?
C211 C206 P21 122.0(4) . . ?
C207 C206 P21 119.0(4) . . ?
C206 C207 C208 120.2(6) . . ?
C209 C208 C207 120.1(6) . . ?
C208 C209 C210 120.7(6) . . ?
C209 C210 C211 118.7(6) . . ?
C206 C211 C210 121.2(6) . . ?
C217 C212 C213 118.5(5) . . ?
C217 C212 P21 121.5(4) . . ?
C213 C212 P21 119.9(5) . . ?
C214 C213 C212 119.6(6) . . ?
C215 C214 C213 120.6(6) . . ?
C214 C215 C216 119.8(6) . . ?
C217 C216 C215 119.5(6) . . ?
C216 C217 C212 122.0(5) . . ?
C223 C218 C219 119.7(5) . . ?
C223 C218 P22 122.7(4) . . ?
C219 C218 P22 117.7(4) . . ?
C218 C219 C220 119.3(6) . . ?
C221 C220 C219 119.7(6) . . ?
C222 C221 C220 120.4(6) . . ?
C221 C222 C223 120.1(6) . . ?
C222 C223 C218 120.8(6) . . ?
C225 C224 C229 119.1(5) . . ?
C225 C224 P22 121.2(4) . . ?
C229 C224 P22 119.7(4) . . ?
C226 C225 C224 121.6(6) . . ?
C225 C226 C227 119.1(6) . . ?
C228 C227 C226 122.2(6) . . ?
C227 C228 C229 119.6(6) . . ?
C224 C229 C228 118.5(6) . . ?
C235 C230 C231 119.9(5) . . ?
C235 C230 P22 121.8(4) . . ?
C231 C230 P22 117.9(4) . . ?
C230 C231 C232 119.3(5) . . ?
C233 C232 C231 120.4(5) . . ?
C232 C233 C234 120.8(5) . . ?
C233 C234 C235 120.3(5) . . ?
C230 C235 C234 119.2(5) . . ?
N3 C31 C32 175.6(12) . . ?
N4 C41 C42 177.3(12) . . ?
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 C1 1.768(8) . ?
Fe1 C3 1.795(6) . ?
Fe1 C2 1.826(6) . ?
Fe1 S1 2.1925(16) . ?
Fe1 S2 2.2398(16) . ?
Fe1 Fe2 2.6364(12) . ?
Fe2 C4 1.785(7) . ?
Fe2 C5 1.802(6) . ?
Fe2 C6 1.813(7) . ?
Fe2 S2 2.2043(18) . ?
Fe2 S1 2.2345(17) . ?
C1 O1 1.153(8) . ?
C2 O2 1.111(7) . ?
C3 O3 1.142(7) . ?
C4 O4 1.142(8) . ?
C5 O5 1.142(7) . ?
C6 O6 1.118(8) . ?
S1 O8 1.454(5) . ?
S1 O7 1.467(5) . ?
S2 O10 1.463(5) . ?
S2 O9 1.481(5) . ?
N1 P11 1.576(5) . ?
N1 P12 1.584(5) . ?
P11 C124 1.786(5) . ?
P11 C130 1.793(5) . ?
P11 C118 1.794(5) . ?
P12 C100 1.794(6) . ?
P12 C112 1.796(5) . ?
P12 C106 1.804(6) . ?
C100 C105 1.364(8) . ?
C100 C101 1.394(8) . ?
C101 C102 1.431(9) . ?
C102 C103 1.389(10) . ?
C103 C104 1.392(9) . ?
C104 C105 1.394(8) . ?
C106 C111 1.381(8) . ?
C106 C107 1.397(9) . ?
C107 C108 1.410(9) . ?
C108 C109 1.378(11) . ?
C109 C110 1.349(10) . ?
C110 C111 1.398(9) . ?
C112 C113 1.391(8) . ?
C112 C117 1.399(8) . ?
C113 C114 1.394(8) . ?
C114 C115 1.361(9) . ?
C115 C116 1.393(9) . ?
C116 C117 1.379(8) . ?
C118 C123 1.392(8) . ?
C118 C119 1.401(7) . ?
C119 C120 1.375(8) . ?
C120 C121 1.388(8) . ?
C121 C122 1.376(8) . ?
C122 C123 1.382(8) . ?
C124 C125 1.392(8) . ?
C124 C129 1.407(8) . ?
C125 C126 1.387(8) . ?
C126 C127 1.378(10) . ?
C127 C128 1.364(9) . ?
C128 C129 1.365(8) . ?
C130 C131 1.393(8) . ?
C130 C135 1.393(8) . ?
C131 C132 1.380(8) . ?
C132 C133 1.391(9) . ?
C133 C134 1.362(9) . ?
C134 C135 1.397(8) . ?
N2 P22 1.567(5) . ?
N2 P21 1.577(5) . ?
P21 C200 1.797(6) . ?
P21 C206 1.798(5) . ?
P21 C212 1.811(6) . ?
P22 C230 1.786(5) . ?
P22 C224 1.798(6) . ?
P22 C218 1.811(5) . ?
C200 C205 1.386(8) . ?
C200 C201 1.403(8) . ?
C201 C202 1.376(9) . ?
C202 C203 1.375(10) . ?
C203 C204 1.362(10) . ?
C204 C205 1.401(9) . ?
C206 C211 1.382(8) . ?
C206 C207 1.385(8) . ?
C207 C208 1.394(8) . ?
C208 C209 1.370(10) . ?
C209 C210 1.386(9) . ?
C210 C211 1.397(8) . ?
C212 C217 1.388(8) . ?
C212 C213 1.407(8) . ?
C213 C214 1.391(9) . ?
C214 C215 1.382(9) . ?
C215 C216 1.394(9) . ?
C216 C217 1.366(9) . ?
C218 C223 1.379(8) . ?
C218 C219 1.386(8) . ?
C219 C220 1.399(8) . ?
C220 C221 1.384(10) . ?
C221 C222 1.364(10) . ?
C222 C223 1.374(8) . ?
C224 C225 1.385(8) . ?
C224 C229 1.401(8) . ?
C225 C226 1.363(8) . ?
C226 C227 1.379(9) . ?
C227 C228 1.337(10) . ?
C228 C229 1.431(9) . ?
C230 C235 1.390(8) . ?
C230 C231 1.402(7) . ?
C231 C232 1.411(8) . ?
C232 C233 1.362(8) . ?
C233 C234 1.375(8) . ?
C234 C235 1.417(8) . ?
N3 C31 1.078(13) . ?
C31 C32 1.442(15) . ?
N4 C41 1.126(15) . ?
C41 C42 1.455(15) . ?
