#------------------------------------------------------------------------------
#$Date: 2019-12-14 00:30:55 +0200 (Sat, 14 Dec 2019) $
#$Revision: 245062 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/71/4517166.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_4517166
loop_
_publ_author_name
'Song, Heng'
'Yang, Zhuoyi'
'Tung, Chen-Ho'
'Wang, Wenguang'
_publ_section_title
;
 Iron-Catalyzed Reductive Coupling of Nitroarenes with Olefins:
 Intermediate of Iron--Nitroso Complex
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              276
_journal_paper_doi               10.1021/acscatal.9b03604
_journal_year                    2019
_chemical_formula_moiety         'C46 H43 Fe O P2 S2, C3 H7'
_chemical_formula_sum            'C49 H50 Fe O P2 S2'
_chemical_formula_weight         836.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-07-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.058(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0306(7)
_cell_length_b                   14.4302(6)
_cell_length_c                   20.0912(9)
_cell_measurement_reflns_used    9320
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      30.7280
_cell_measurement_theta_min      3.4840
_cell_volume                     4187.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -16.00  19.00   1.00   30.00    --    5.49  80.00 -92.00   35
  2  ω    -55.00  30.00   1.00   30.00    --    5.49 -80.00 143.00   85
  3  ω    -26.00  29.00   1.00   30.00    --   -4.48 -99.00  90.00   55
  4  ω    -26.00  29.00   1.00   30.00    --   -4.48 -99.00 -30.00   55
  5  ω    -21.00  29.00   1.00   30.00    --   -4.48 -99.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0295422000
_diffrn_orient_matrix_UB_12      0.0380157000
_diffrn_orient_matrix_UB_13      0.0009744000
_diffrn_orient_matrix_UB_21      0.0334804000
_diffrn_orient_matrix_UB_22      0.0179460000
_diffrn_orient_matrix_UB_23      0.0292969000
_diffrn_orient_matrix_UB_31      0.0204508000
_diffrn_orient_matrix_UB_32      0.0254865000
_diffrn_orient_matrix_UB_33      -0.0221339000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39264
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.899
_diffrn_reflns_theta_min         3.202
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         10520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0697P)²+0.3454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7136
_reflns_number_total             10520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs9b03604_si_002.cif
_cod_data_source_block           1'
_cod_database_code               4517166
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C15(H15), C12(H12), C40(H40), C30(H30), C13(H13), C24(H24),
 C32(H32), C25(H25), C14(H14), C36(H36), C39(H39), C28(H28), C31(H31), C26(H26),
  C22(H22), C44(H44), C18(H18), C38(H38), C49(H49), C37(H37), C27(H27),
 C42(H42), C19(H19), C45(H45), C21(H21), C20(H20), C43(H43)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C),
 C7(H7A,H7B,H7C), C48(H48A,H48B,H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.519
_oxdiff_exptl_absorpt_empirical_full_min 0.304
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Fe1 Fe 0.71604(2) 0.46822(2) 0.76735(2) 0.02093(11) Uani 1 1 d .
S2 S 0.83172(4) 0.42572(4) 0.71994(3) 0.02352(14) Uani 1 1 d .
P1 P 0.63866(4) 0.36087(4) 0.69377(3) 0.02230(15) Uani 1 1 d .
S1 S 0.73192(5) 0.36040(5) 0.84700(3) 0.02936(16) Uani 1 1 d .
P2 P 1.02248(5) 0.39663(5) 0.66727(3) 0.02582(16) Uani 1 1 d .
O1 O 1.11992(13) 0.39190(13) 0.66293(11) 0.0373(5) Uani 1 1 d .
C3 C 0.7335(2) 0.57713(19) 0.84144(13) 0.0325(6) Uani 1 1 d .
C23 C 0.64884(18) 0.36650(18) 0.60541(12) 0.0262(5) Uani 1 1 d .
C34 C 0.94104(18) 0.41781(17) 0.78067(12) 0.0241(5) Uani 1 1 d .
C29 C 1.02075(18) 0.40232(17) 0.75708(13) 0.0256(5) Uani 1 1 d .
C16 C 0.68118(18) 0.24959(17) 0.73170(13) 0.0254(5) Uani 1 1 d .
C11 C 0.72663(18) 0.25333(18) 0.80293(13) 0.0271(5) Uani 1 1 d .
C1 C 0.70304(18) 0.60579(17) 0.72479(13) 0.0273(5) Uani 1 1 d .
C5 C 0.61778(18) 0.58309(17) 0.73859(13) 0.0259(5) Uani 1 1 d .
C33 C 0.9545(2) 0.42428(18) 0.85242(13) 0.0292(6) Uani 1 1 d .
H33 H 0.9038 0.4351 0.8694 0.035 Uiso 1 1 calc R
C15 C 0.6676(2) 0.16380(19) 0.69856(15) 0.0326(6) Uani 1 1 d .
H15 H 0.6346 0.1602 0.6521 0.039 Uiso 1 1 calc R
C35 C 0.95852(18) 0.29594(18) 0.62658(13) 0.0271(5) Uani 1 1 d .
C17 C 0.51396(19) 0.34553(17) 0.68018(14) 0.0293(6) Uani 1 1 d .
C12 C 0.7634(2) 0.1728(2) 0.83797(15) 0.0348(6) Uani 1 1 d .
H12 H 0.7955 0.1756 0.8847 0.042 Uiso 1 1 calc R
C4 C 0.6372(2) 0.56344(18) 0.81034(13) 0.0312(6) Uani 1 1 d .
C2 C 0.77475(19) 0.60337(17) 0.78906(14) 0.0305(6) Uani 1 1 d .
C40 C 0.91996(19) 0.23168(18) 0.66156(14) 0.0295(6) Uani 1 1 d .
H40 H 0.9199 0.2431 0.7071 0.035 Uiso 1 1 calc R
C41 C 0.96524(18) 0.49957(18) 0.62422(13) 0.0283(6) Uani 1 1 d .
C30 C 1.10728(19) 0.39286(18) 0.80493(15) 0.0322(6) Uani 1 1 d .
H30 H 1.1589 0.3822 0.7890 0.039 Uiso 1 1 calc R
C13 C 0.7524(2) 0.0886(2) 0.80369(16) 0.0399(7) Uani 1 1 d .
H13 H 0.7781 0.0351 0.8271 0.048 Uiso 1 1 calc R
C24 C 0.69365(19) 0.3023(2) 0.57529(13) 0.0328(6) Uani 1 1 d .
H24 H 0.7206 0.2504 0.6003 0.039 Uiso 1 1 calc R
C32 C 1.0411(2) 0.4150(2) 0.89828(14) 0.0359(6) Uani 1 1 d .
H32 H 1.0478 0.4196 0.9456 0.043 Uiso 1 1 calc R
C10 C 0.52211(19) 0.59095(19) 0.68990(14) 0.0332(6) Uani 1 1 d .
H10A H 0.5263 0.5984 0.6434 0.050 Uiso 1 1 calc GR
H10B H 0.4913 0.6437 0.7024 0.050 Uiso 1 1 calc GR
H10C H 0.4876 0.5358 0.6928 0.050 Uiso 1 1 calc GR
C25 C 0.6987(2) 0.3149(2) 0.50731(14) 0.0411(7) Uani 1 1 d .
H25 H 0.7274 0.2703 0.4870 0.049 Uiso 1 1 calc R
C14 C 0.7028(2) 0.0839(2) 0.73421(17) 0.0402(7) Uani 1 1 d .
H14 H 0.6933 0.0270 0.7117 0.048 Uiso 1 1 calc R
C36 C 0.9593(2) 0.2776(2) 0.55861(14) 0.0381(7) Uani 1 1 d .
H36 H 0.9871 0.3193 0.5353 0.046 Uiso 1 1 calc R
C39 C 0.8813(2) 0.1502(2) 0.62932(16) 0.0387(7) Uani 1 1 d .
H39 H 0.8568 0.1066 0.6534 0.046 Uiso 1 1 calc R
C28 C 0.6117(2) 0.4448(2) 0.56730(14) 0.0403(7) Uani 1 1 d .
H28 H 0.5819 0.4891 0.5871 0.048 Uiso 1 1 calc R
C31 C 1.1184(2) 0.3989(2) 0.87528(15) 0.0360(6) Uani 1 1 d .
H31 H 1.1766 0.3924 0.9066 0.043 Uiso 1 1 calc R
C26 C 0.6620(2) 0.3920(2) 0.47069(14) 0.0430(8) Uani 1 1 d .
H26 H 0.6663 0.4002 0.4258 0.052 Uiso 1 1 calc R
C8 C 0.7808(3) 0.5728(2) 0.91818(15) 0.0519(9) Uani 1 1 d .
H8A H 0.7537 0.5242 0.9387 0.078 Uiso 1 1 calc GR
H8B H 0.7731 0.6309 0.9392 0.078 Uiso 1 1 calc GR
H8C H 0.8455 0.5606 0.9254 0.078 Uiso 1 1 calc GR
C22 C 0.4523(2) 0.3298(2) 0.61565(16) 0.0412(7) Uani 1 1 d .
H22 H 0.4741 0.3270 0.5767 0.049 Uiso 1 1 calc R
C44 C 0.8989(2) 0.6644(2) 0.55782(17) 0.0445(8) Uani 1 1 d .
H44 H 0.8771 0.7195 0.5352 0.053 Uiso 1 1 calc R
C18 C 0.4792(2) 0.3463(2) 0.73794(17) 0.0421(7) Uani 1 1 d .
H18 H 0.5193 0.3549 0.7819 0.051 Uiso 1 1 calc R
C38 C 0.8796(2) 0.1345(2) 0.56087(17) 0.0463(8) Uani 1 1 d .
H38 H 0.8518 0.0813 0.5384 0.056 Uiso 1 1 calc R
C49 C 1.0005(2) 0.5845(2) 0.65267(16) 0.0382(7) Uani 1 1 d .
H49 H 1.0475 0.5861 0.6940 0.046 Uiso 1 1 calc R
C37 C 0.9192(2) 0.1982(2) 0.52579(15) 0.0474(8) Uani 1 1 d .
H37 H 0.9186 0.1871 0.4801 0.057 Uiso 1 1 calc R
C6 C 0.7184(2) 0.6379(2) 0.65809(16) 0.0432(7) Uani 1 1 d .
H6A H 0.7642 0.5995 0.6467 0.065 Uiso 1 1 calc GR
H6B H 0.7395 0.7010 0.6629 0.065 Uiso 1 1 calc GR
H6C H 0.6614 0.6340 0.6219 0.065 Uiso 1 1 calc GR
C27 C 0.6183(2) 0.4580(2) 0.50034(15) 0.0479(8) Uani 1 1 d .
H27 H 0.5935 0.5109 0.4756 0.058 Uiso 1 1 calc R
C42 C 0.8961(2) 0.4983(2) 0.56245(16) 0.0410(7) Uani 1 1 d .
H42 H 0.8714 0.4419 0.5435 0.049 Uiso 1 1 calc R
C9 C 0.5670(2) 0.5432(2) 0.84825(16) 0.0439(8) Uani 1 1 d .
H9A H 0.5118 0.5195 0.8164 0.066 Uiso 1 1 calc GR
H9B H 0.5527 0.5991 0.8691 0.066 Uiso 1 1 calc GR
H9C H 0.5914 0.4980 0.8837 0.066 Uiso 1 1 calc GR
C19 C 0.3854(3) 0.3345(2) 0.7300(2) 0.0550(9) Uani 1 1 d .
H19 H 0.3630 0.3355 0.7688 0.066 Uiso 1 1 calc R
C45 C 0.9660(2) 0.6664(2) 0.61964(18) 0.0461(8) Uani 1 1 d .
H45 H 0.9884 0.7229 0.6396 0.055 Uiso 1 1 calc R
C21 C 0.3582(2) 0.3182(3) 0.6084(2) 0.0558(9) Uani 1 1 d .
H21 H 0.3177 0.3082 0.5648 0.067 Uiso 1 1 calc R
C7 C 0.8711(2) 0.6380(2) 0.79735(18) 0.0444(7) Uani 1 1 d .
H7A H 0.9109 0.6162 0.8405 0.067 Uiso 1 1 calc GR
H7B H 0.8710 0.7045 0.7970 0.067 Uiso 1 1 calc GR
H7C H 0.8932 0.6154 0.7599 0.067 Uiso 1 1 calc GR
C20 C 0.3251(2) 0.3214(2) 0.6656(2) 0.0564(10) Uani 1 1 d .
H20 H 0.2621 0.3148 0.6607 0.068 Uiso 1 1 calc R
C43 C 0.8630(3) 0.5800(2) 0.52842(17) 0.0494(8) Uani 1 1 d .
H43 H 0.8172 0.5787 0.4864 0.059 Uiso 1 1 calc R
C46 C 0.4684(4) 0.4627(3) 0.9783(2) 0.0950(18) Uani 1 1 d .
H46A H 0.4122 0.4580 0.9929 0.114 Uiso 1 1 calc R
H46B H 0.4512 0.4808 0.9300 0.114 Uiso 1 1 calc R
C48 C 0.4596(5) 0.2975(4) 0.9472(3) 0.132(3) Uani 1 1 d .
H48A H 0.4552 0.3053 0.8989 0.199 Uiso 1 1 calc GR
H48B H 0.3988 0.3004 0.9538 0.199 Uiso 1 1 calc GR
H48C H 0.4869 0.2385 0.9626 0.199 Uiso 1 1 calc GR
C47 C 0.5159(4) 0.3698(4) 0.9863(3) 0.0919(15) Uani 1 1 d .
H47A H 0.5721 0.3751 0.9717 0.110 Uiso 1 1 calc R
H47B H 0.5337 0.3527 1.0349 0.110 Uiso 1 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'
Fe Fe 0.3463 0.8444 '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'
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_3
P1 Fe1 S2 81.66(2) .
S1 Fe1 S2 99.88(3) .
S1 Fe1 P1 85.57(3) .
C3 Fe1 S2 121.88(8) .
C3 Fe1 P1 156.25(8) .
C3 Fe1 S1 92.64(8) .
C3 Fe1 C1 64.95(10) .
C3 Fe1 C5 64.50(10) .
C3 Fe1 C4 38.86(11) .
C3 Fe1 C2 38.68(11) .
C1 Fe1 S2 94.47(7) .
C1 Fe1 P1 113.83(8) .
C1 Fe1 S1 157.46(7) .
C1 Fe1 C5 38.27(9) .
C5 Fe1 S2 128.96(7) .
C5 Fe1 P1 99.25(7) .
C5 Fe1 S1 131.15(7) .
C4 Fe1 S2 155.23(8) .
C4 Fe1 P1 117.80(8) .
C4 Fe1 S1 96.96(7) .
C4 Fe1 C1 64.47(10) .
C4 Fe1 C5 38.18(10) .
C2 Fe1 S2 90.64(7) .
C2 Fe1 P1 151.52(8) .
C2 Fe1 S1 122.85(8) .
C2 Fe1 C1 39.15(10) .
C2 Fe1 C5 64.71(10) .
C2 Fe1 C4 64.89(10) .
C34 S2 Fe1 113.63(8) .
C23 P1 Fe1 116.40(9) .
C23 P1 C17 102.60(12) .
C16 P1 Fe1 106.09(9) .
C16 P1 C23 109.45(12) .
C16 P1 C17 100.52(12) .
C17 P1 Fe1 120.44(9) .
C11 S1 Fe1 105.83(8) .
O1 P2 C29 110.16(12) .
O1 P2 C35 110.15(12) .
O1 P2 C41 110.70(12) .
C35 P2 C29 109.52(12) .
C35 P2 C41 108.67(13) .
C41 P2 C29 107.59(11) .
C4 C3 Fe1 71.14(15) .
C4 C3 C8 125.2(3) .
C2 C3 Fe1 70.85(15) .
C2 C3 C4 108.2(2) .
C2 C3 C8 126.3(3) .
C8 C3 Fe1 128.0(2) .
C24 C23 P1 125.4(2) .
C24 C23 C28 118.3(2) .
C28 C23 P1 116.25(19) .
C29 C34 S2 119.36(19) .
C33 C34 S2 123.4(2) .
C33 C34 C29 117.3(2) .
C34 C29 P2 125.7(2) .
C30 C29 P2 114.5(2) .
C30 C29 C34 119.8(2) .
C11 C16 P1 114.12(18) .
C15 C16 P1 126.6(2) .
C15 C16 C11 119.1(2) .
C16 C11 S1 118.96(19) .
C12 C11 S1 121.3(2) .
C12 C11 C16 119.7(2) .
C5 C1 Fe1 72.38(14) .
C5 C1 C2 108.2(2) .
C5 C1 C6 128.1(3) .
C2 C1 Fe1 69.91(14) .
C2 C1 C6 123.4(2) .
C6 C1 Fe1 128.59(19) .
C1 C5 Fe1 69.35(14) .
C1 C5 C10 127.4(2) .
C4 C5 Fe1 69.25(15) .
C4 C5 C1 107.5(2) .
C4 C5 C10 124.6(2) .
C10 C5 Fe1 133.09(18) .
C32 C33 C34 121.4(3) .
C14 C15 C16 120.6(3) .
C40 C35 P2 123.6(2) .
C40 C35 C36 119.2(3) .
C36 C35 P2 116.6(2) .
C22 C17 P1 123.4(2) .
C22 C17 C18 118.1(3) .
C18 C17 P1 118.5(2) .
C13 C12 C11 120.4(3) .
C3 C4 Fe1 70.00(15) .
C3 C4 C9 125.5(3) .
C5 C4 Fe1 72.57(14) .
C5 C4 C3 108.5(2) .
C5 C4 C9 125.6(3) .
C9 C4 Fe1 128.9(2) .
C3 C2 Fe1 70.47(15) .
C3 C2 C1 107.6(2) .
C3 C2 C7 128.1(3) .
C1 C2 Fe1 70.93(14) .
C1 C2 C7 123.7(3) .
C7 C2 Fe1 131.3(2) .
C35 C40 C39 120.7(3) .
C49 C41 P2 116.6(2) .
C42 C41 P2 123.9(2) .
C42 C41 C49 119.2(3) .
C31 C30 C29 121.7(3) .
C12 C13 C14 119.9(3) .
C23 C24 C25 120.4(3) .
C33 C32 C31 121.2(3) .
C26 C25 C24 120.5(3) .
C15 C14 C13 120.1(3) .
C37 C36 C35 120.4(3) .
C38 C39 C40 119.4(3) .
C27 C28 C23 121.3(3) .
C30 C31 C32 118.6(3) .
C25 C26 C27 120.0(3) .
C17 C22 C21 121.0(3) .
C45 C44 C43 120.4(3) .
C19 C18 C17 120.4(3) .
C39 C38 C37 120.1(3) .
C45 C49 C41 120.3(3) .
C36 C37 C38 120.0(3) .
C26 C27 C28 119.5(3) .
C41 C42 C43 120.7(3) .
C20 C19 C18 120.7(3) .
C44 C45 C49 120.1(3) .
C20 C21 C22 120.1(3) .
C19 C20 C21 119.7(3) .
C42 C43 C44 119.3(3) .
C47 C46 C46 111.3(6) 3_667
C48 C47 C46 113.5(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 S2 2.2854(7) .
Fe1 P1 2.2330(7) .
Fe1 S1 2.1970(7) .
Fe1 C3 2.130(3) .
Fe1 C1 2.149(2) .
Fe1 C5 2.189(2) .
Fe1 C4 2.145(2) .
Fe1 C2 2.135(3) .
S2 C34 1.759(3) .
P1 C23 1.825(2) .
P1 C16 1.816(3) .
P1 C17 1.831(3) .
S1 C11 1.772(3) .
P2 O1 1.4927(19) .
P2 C29 1.814(3) .
P2 C35 1.808(3) .
P2 C41 1.812(3) .
C3 C4 1.422(4) .
C3 C2 1.413(4) .
C3 C8 1.510(4) .
C23 C24 1.380(4) .
C23 C28 1.393(4) .
C34 C29 1.423(3) .
C34 C33 1.402(3) .
C29 C30 1.394(4) .
C16 C11 1.406(4) .
C16 C15 1.394(4) .
C11 C12 1.391(4) .
C1 C5 1.422(4) .
C1 C2 1.436(4) .
C1 C6 1.495(4) .
C5 C4 1.418(4) .
C5 C10 1.503(4) .
C33 C32 1.378(4) .
C15 C14 1.383(4) .
C35 C40 1.384(4) .
C35 C36 1.394(4) .
C17 C22 1.388(4) .
C17 C18 1.398(4) .
C12 C13 1.384(4) .
C4 C9 1.492(4) .
C2 C7 1.497(4) .
C40 C39 1.389(4) .
C41 C49 1.394(4) .
C41 C42 1.381(4) .
C30 C31 1.380(4) .
C13 C14 1.390(5) .
C24 C25 1.401(4) .
C32 C31 1.382(4) .
C25 C26 1.364(4) .
C36 C37 1.375(5) .
C39 C38 1.387(4) .
C28 C27 1.389(4) .
C26 C27 1.382(4) .
C22 C21 1.390(4) .
C44 C45 1.366(5) .
C44 C43 1.395(5) .
C18 C19 1.385(4) .
C38 C37 1.388(5) .
C49 C45 1.385(4) .
C42 C43 1.385(4) .
C19 C20 1.372(5) .
C21 C20 1.373(5) .
C46 C46 1.535(11) 3_667
C46 C47 1.507(7) .
C48 C47 1.433(7) .
