#------------------------------------------------------------------------------
#$Date: 2020-04-29 22:59:27 +0300 (Wed, 29 Apr 2020) $
#$Revision: 251285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/48/4134841.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_4134841
loop_
_publ_author_name
'Chiang, Chuan-Kuei'
'Chu, Kai-Ti'
'Lin, Chia-Chin'
'Xie, Shi-Rou'
'Liu, Yu-Chiao'
'Demeshko, Serhiy'
'Lee, Gene-Hsiang'
'Meyer, Franc'
'Tsai, Ming-Li'
'Chiang, Ming-Hsi'
'Lee, Chien-Ming'
_publ_section_title
;
 Photoinduced NO and HNO Production from Mononuclear {FeNO}⁶
 Complex Bearing a Pendant Thiol.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13837
_journal_year                    2020
_chemical_formula_sum            'C49 H64 Cl2 Fe P2 S4 Si4'
_chemical_formula_weight         1082.29
_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_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.7297(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1747(5)
_cell_length_b                   17.9172(7)
_cell_length_c                   27.6759(12)
_cell_measurement_reflns_used    26247
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.45
_cell_volume                     5461.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            53871
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.171
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.135
_refine_diff_density_max         1.475
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         15913
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0466
_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)+(0.0493P)²+7.0383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13057
_reflns_number_total             15913
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13837_si_005.cif
_cod_data_source_block           ic19952
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134841
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.836
_shelx_estimated_absorpt_t_max   0.911
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.23397(3) 0.48918(2) 0.74941(2) 0.01751(7) Uani 1 1 d . . . . .
S1 S 0.10711(5) 0.54975(3) 0.79117(2) 0.02341(11) Uani 1 1 d . . . . .
S2 S 0.10652(5) 0.46005(3) 0.67960(2) 0.02391(11) Uani 1 1 d . . . . .
S3 S 0.26376(5) 0.59788(3) 0.71139(2) 0.02263(11) Uani 1 1 d . . . . .
S4 S 0.36840(5) 0.49538(3) 0.81990(2) 0.02287(11) Uani 1 1 d . . . . .
P1 P 0.15859(5) 0.38644(3) 0.78026(2) 0.01818(10) Uani 1 1 d . . . . .
P2 P 0.39251(5) 0.45047(3) 0.71565(2) 0.01839(10) Uani 1 1 d . . . . .
Si1 Si 0.05977(6) 0.62552(4) 0.89802(2) 0.02468(13) Uani 1 1 d . . . . .
Si2 Si -0.14878(6) 0.43039(4) 0.59988(2) 0.03125(15) Uani 1 1 d . . . . .
Si3 Si 0.21948(7) 0.70533(4) 0.60903(2) 0.02767(14) Uani 1 1 d . . . . .
Si4 Si 0.60477(7) 0.49137(4) 0.91216(2) 0.03139(15) Uani 1 1 d . . . . .
C1 C 0.11471(19) 0.41503(12) 0.83742(7) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.1032(2) 0.36648(13) 0.87570(8) 0.0270(4) Uani 1 1 d . . . . .
H2 H 0.115525 0.314405 0.872327 0.032 Uiso 1 1 calc R U . . .
C3 C 0.0735(2) 0.39489(14) 0.91876(9) 0.0307(5) Uani 1 1 d . . . . .
H3 H 0.064284 0.362262 0.944941 0.037 Uiso 1 1 calc R U . . .
C4 C 0.0573(2) 0.47126(13) 0.92345(8) 0.0261(4) Uani 1 1 d . . . . .
H4 H 0.038718 0.489792 0.953485 0.031 Uiso 1 1 calc R U . . .
C5 C 0.06710(19) 0.52219(12) 0.88590(7) 0.0208(4) Uani 1 1 d . . . . .
C6 C 0.09460(18) 0.49201(12) 0.84182(7) 0.0189(4) Uani 1 1 d . . . . .
C7 C 0.2178(3) 0.66219(16) 0.90598(12) 0.0415(6) Uani 1 1 d . . . . .
H7A H 0.251377 0.653210 0.876008 0.062 Uiso 1 1 calc R U . . .
H7B H 0.267861 0.636735 0.933585 0.062 Uiso 1 1 calc R U . . .
H7C H 0.217239 0.715927 0.912543 0.062 Uiso 1 1 calc R U . . .
C8 C -0.0427(3) 0.67709(16) 0.84957(10) 0.0390(6) Uani 1 1 d . . . . .
H8A H -0.054413 0.728024 0.860805 0.058 Uiso 1 1 calc R U . . .
H8B H -0.121341 0.651595 0.842600 0.058 Uiso 1 1 calc R U . . .
H8C H -0.006532 0.678878 0.819708 0.058 Uiso 1 1 calc R U . . .
C9 C -0.0001(3) 0.63983(15) 0.95644(9) 0.0380(6) Uani 1 1 d . . . . .
H9A H -0.003622 0.693381 0.963284 0.057 Uiso 1 1 calc R U . . .
H9B H 0.053632 0.615192 0.983384 0.057 Uiso 1 1 calc R U . . .
H9C H -0.081780 0.618431 0.953282 0.057 Uiso 1 1 calc R U . . .
C10 C 0.02151(19) 0.35957(12) 0.73977(7) 0.0209(4) Uani 1 1 d . . . . .
C11 C -0.0607(2) 0.30716(13) 0.75226(8) 0.0263(4) Uani 1 1 d . . . . .
H11 H -0.045151 0.282850 0.783190 0.032 Uiso 1 1 calc R U . . .
C12 C -0.1648(2) 0.29091(14) 0.71930(9) 0.0304(5) Uani 1 1 d . . . . .
H12 H -0.221037 0.255101 0.727293 0.036 Uiso 1 1 calc R U . . .
C13 C -0.1864(2) 0.32745(14) 0.67439(9) 0.0284(5) Uani 1 1 d . . . . .
H13 H -0.258944 0.316280 0.652345 0.034 Uiso 1 1 calc R U . . .
C14 C -0.1069(2) 0.37962(13) 0.66012(8) 0.0239(4) Uani 1 1 d . . . . .
C15 C 0.00068(19) 0.39488(12) 0.69409(7) 0.0212(4) Uani 1 1 d . . . . .
C16 C -0.1821(3) 0.52967(18) 0.61294(14) 0.0541(9) Uani 1 1 d . . . . .
H16A H -0.115049 0.550263 0.636594 0.081 Uiso 1 1 calc R U . . .
H16B H -0.257385 0.532318 0.626596 0.081 Uiso 1 1 calc R U . . .
H16C H -0.191375 0.558603 0.582479 0.081 Uiso 1 1 calc R U . . .
C17 C -0.2907(2) 0.38855(17) 0.56502(10) 0.0387(6) Uani 1 1 d . . . . .
H17A H -0.317045 0.417395 0.535023 0.058 Uiso 1 1 calc R U . . .
H17B H -0.354486 0.389472 0.585334 0.058 Uiso 1 1 calc R U . . .
H17C H -0.274928 0.336837 0.556411 0.058 Uiso 1 1 calc R U . . .
C18 C -0.0300(3) 0.4214(3) 0.56051(11) 0.0604(10) Uani 1 1 d . . . . .
H18A H -0.010062 0.368566 0.557240 0.091 Uiso 1 1 calc R U . . .
H18B H 0.043002 0.448564 0.575539 0.091 Uiso 1 1 calc R U . . .
H18C H -0.060319 0.442309 0.528034 0.091 Uiso 1 1 calc R U . . .
C19 C 0.24339(19) 0.30061(12) 0.79424(8) 0.0217(4) Uani 1 1 d . . . . .
C20 C 0.2182(2) 0.23834(13) 0.76458(9) 0.0315(5) Uani 1 1 d . . . . .
H20 H 0.157296 0.240652 0.736170 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2823(3) 0.17239(14) 0.77643(11) 0.0404(6) Uani 1 1 d . . . . .
H21 H 0.264822 0.129819 0.755993 0.048 Uiso 1 1 calc R U . . .
C22 C 0.3704(2) 0.16830(14) 0.81730(11) 0.0364(6) Uani 1 1 d . . . . .
H22 H 0.412449 0.122768 0.825551 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3978(2) 0.23060(15) 0.84646(10) 0.0345(5) Uani 1 1 d . . . . .
H23 H 0.459940 0.228143 0.874466 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3350(2) 0.29671(14) 0.83498(9) 0.0291(5) Uani 1 1 d . . . . .
H24 H 0.354566 0.339507 0.855019 0.035 Uiso 1 1 calc R U . . .
C25 C 0.39373(19) 0.50534(12) 0.66123(7) 0.0207(4) Uani 1 1 d . . . . .
C26 C 0.4529(2) 0.48510(13) 0.62297(8) 0.0267(4) Uani 1 1 d . . . . .
H26 H 0.495960 0.439231 0.624233 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4489(2) 0.53202(14) 0.58293(9) 0.0307(5) Uani 1 1 d . . . . .
H27 H 0.491281 0.519386 0.557056 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3824(2) 0.59765(13) 0.58104(8) 0.0275(5) Uani 1 1 d . . . . .
H28 H 0.378871 0.628768 0.553041 0.033 Uiso 1 1 calc R U . . .
C29 C 0.3203(2) 0.62016(12) 0.61831(8) 0.0221(4) Uani 1 1 d . . . . .
C30 C 0.32962(19) 0.57324(11) 0.65982(7) 0.0195(4) Uani 1 1 d . . . . .
C31 C 0.2689(3) 0.77943(13) 0.65500(9) 0.0340(5) Uani 1 1 d . . . . .
H31A H 0.210309 0.820582 0.650358 0.051 Uiso 1 1 calc R U . . .
H31B H 0.349040 0.797955 0.650829 0.051 Uiso 1 1 calc R U . . .
H31C H 0.273437 0.758862 0.688071 0.051 Uiso 1 1 calc R U . . .
C32 C 0.0600(3) 0.67665(17) 0.60987(13) 0.0480(7) Uani 1 1 d . . . . .
H32A H 0.050249 0.664750 0.643544 0.072 Uiso 1 1 calc R U . . .
H32B H 0.040623 0.632534 0.589092 0.072 Uiso 1 1 calc R U . . .
H32C H 0.005148 0.717544 0.597416 0.072 Uiso 1 1 calc R U . . .
C33 C 0.2279(4) 0.74383(17) 0.54700(10) 0.0494(8) Uani 1 1 d . . . . .
H33A H 0.176681 0.788386 0.541164 0.074 Uiso 1 1 calc R U . . .
H33B H 0.199419 0.706167 0.522015 0.074 Uiso 1 1 calc R U . . .
H33C H 0.312175 0.757126 0.545256 0.074 Uiso 1 1 calc R U . . .
C34 C 0.53051(19) 0.46965(11) 0.75829(8) 0.0211(4) Uani 1 1 d . . . . .
C35 C 0.6467(2) 0.46634(13) 0.74605(9) 0.0259(4) Uani 1 1 d . . . . .
H35 H 0.656651 0.458211 0.713034 0.031 Uiso 1 1 calc R U . . .
C36 C 0.7472(2) 0.47500(13) 0.78235(10) 0.0297(5) Uani 1 1 d . . . . .
H36 H 0.826484 0.475041 0.774269 0.036 Uiso 1 1 calc R U . . .
C37 C 0.7312(2) 0.48361(13) 0.83066(9) 0.0286(5) Uani 1 1 d . . . . .
H37 H 0.801309 0.487770 0.855264 0.034 Uiso 1 1 calc R U . . .
C38 C 0.6170(2) 0.48648(12) 0.84501(8) 0.0238(4) Uani 1 1 d . . . . .
C39 C 0.51515(19) 0.48193(11) 0.80671(8) 0.0206(4) Uani 1 1 d . . . . .
C40 C 0.5550(4) 0.5847(2) 0.92972(12) 0.0661(11) Uani 1 1 d . . . . .
H40A H 0.479770 0.598628 0.907962 0.099 Uiso 1 1 calc R U . . .
H40B H 0.618226 0.621505 0.926803 0.099 Uiso 1 1 calc R U . . .
H40C H 0.540640 0.583275 0.963672 0.099 Uiso 1 1 calc R U . . .
C41 C 0.5042(3) 0.4171(2) 0.92987(11) 0.0600(10) Uani 1 1 d . . . . .
H41A H 0.525022 0.407778 0.965184 0.090 Uiso 1 1 calc R U . . .
H41B H 0.515326 0.371193 0.911913 0.090 Uiso 1 1 calc R U . . .
H41C H 0.419424 0.433275 0.921852 0.090 Uiso 1 1 calc R U . . .
C42 C 0.7574(3) 0.4724(2) 0.94832(12) 0.0565(9) Uani 1 1 d . . . . .
H42A H 0.813408 0.512270 0.942578 0.085 Uiso 1 1 calc R U . . .
H42B H 0.787361 0.424491 0.938198 0.085 Uiso 1 1 calc R U . . .
H42C H 0.751892 0.470550 0.983267 0.085 Uiso 1 1 calc R U . . .
C43 C 0.4090(2) 0.35418(12) 0.69791(8) 0.0229(4) Uani 1 1 d . . . . .
C44 C 0.4890(2) 0.30684(13) 0.72750(9) 0.0279(5) Uani 1 1 d . . . . .
H44 H 0.536875 0.325597 0.756623 0.034 Uiso 1 1 calc R U . . .
C45 C 0.4994(3) 0.23237(14) 0.71470(10) 0.0356(5) Uani 1 1 d . . . . .
H45 H 0.554547 0.200345 0.734808 0.043 Uiso 1 1 calc R U . . .
C46 C 0.4287(3) 0.20527(14) 0.67238(11) 0.0419(6) Uani 1 1 d . . . . .
H46 H 0.435065 0.154347 0.663581 0.050 Uiso 1 1 calc R U . . .
C47 C 0.3488(3) 0.25186(15) 0.64281(10) 0.0399(6) Uani 1 1 d . . . . .
H47 H 0.301321 0.232900 0.613676 0.048 Uiso 1 1 calc R U . . .
C48 C 0.3377(2) 0.32622(13) 0.65556(9) 0.0301(5) Uani 1 1 d . . . . .
H48 H 0.281885 0.357880 0.635508 0.036 Uiso 1 1 calc R U . . .
C49 C -0.3072(7) 0.7970(9) 1.0340(4) 0.132(4) Uani 0.5590(18) 1 d D U P A 1
H49A H -0.307811 0.845680 1.050881 0.159 Uiso 0.5590(18) 1 calc R U P A 1
H49B H -0.289433 0.757573 1.059208 0.159 Uiso 0.5590(18) 1 calc R U P A 1
Cl1 Cl -0.4525(2) 0.78045(18) 0.99734(10) 0.0983(7) Uani 0.5590(18) 1 d D U P A
1
Cl2 Cl -0.1965(2) 0.7973(2) 0.99753(10) 0.1152(8) Uani 0.5590(18) 1 d D U P A 1
C49' C -0.4025(18) 0.8133(9) 1.0143(12) 0.132(4) Uani 0.2583(17) 1 d D . P B 2
H49C H -0.479692 0.797629 0.993723 0.159 Uiso 0.2583(17) 1 calc R U P B 2
H49D H -0.419738 0.829576 1.046582 0.159 Uiso 0.2583(17) 1 calc R U P B 2
Cl1' Cl -0.3367(5) 0.8852(4) 0.9862(2) 0.0983(7) Uani 0.2583(17) 1 d D . P B 2
Cl2' Cl -0.2955(6) 0.7374(5) 1.0216(2) 0.1152(8) Uani 0.2583(17) 1 d D . P B 2
C49" C -0.3881(13) 0.8329(13) 0.9912(16) 0.132(4) Uani 0.1827(18) 1 d D . P C 3
H49E H -0.440423 0.831235 0.958567 0.159 Uiso 0.1827(18) 1 calc R U P C 3
H49F H -0.424180 0.867860 1.012456 0.159 Uiso 0.1827(18) 1 calc R U P C 3
Cl1" Cl -0.2380(7) 0.8603(6) 0.9862(3) 0.0983(7) Uani 0.1827(18) 1 d D . P C 3
Cl2" Cl -0.3704(9) 0.7415(7) 1.0182(3) 0.1152(8) Uani 0.1827(18) 1 d D . P C 3
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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 '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
P2 Fe P1 106.08(2) . . ?
P2 Fe S1 165.99(3) . . ?
P1 Fe S1 83.75(2) . . ?
P2 Fe S4 85.31(2) . . ?
P1 Fe S4 87.10(2) . . ?
S1 Fe S4 85.26(2) . . ?
P2 Fe S2 90.03(2) . . ?
P1 Fe S2 85.02(2) . . ?
S1 Fe S2 100.93(2) . . ?
S4 Fe S2 169.37(3) . . ?
P2 Fe S3 83.35(2) . . ?
P1 Fe S3 166.64(2) . . ?
S1 Fe S3 88.78(2) . . ?
S4 Fe S3 103.35(2) . . ?
S2 Fe S3 85.54(2) . . ?
C6 S1 Fe 105.43(7) . . ?
C15 S2 Fe 108.06(7) . . ?
C30 S3 Fe 105.91(7) . . ?
C39 S4 Fe 108.82(7) . . ?
C10 P1 C1 106.96(10) . . ?
C10 P1 C19 105.34(10) . . ?
C1 P1 C19 105.24(10) . . ?
C10 P1 Fe 108.39(7) . . ?
C1 P1 Fe 105.92(7) . . ?
C19 P1 Fe 123.96(7) . . ?
C25 P2 C34 108.40(10) . . ?
C25 P2 C43 106.14(10) . . ?
C34 P2 C43 104.08(10) . . ?
C25 P2 Fe 107.28(7) . . ?
C34 P2 Fe 108.36(7) . . ?
C43 P2 Fe 121.99(8) . . ?
C8 Si1 C7 111.53(14) . . ?
C8 Si1 C9 106.81(13) . . ?
C7 Si1 C9 108.68(14) . . ?
C8 Si1 C5 113.60(12) . . ?
C7 Si1 C5 107.38(12) . . ?
C9 Si1 C5 108.73(11) . . ?
C18 Si2 C16 112.4(2) . . ?
C18 Si2 C17 106.86(15) . . ?
C16 Si2 C17 107.64(14) . . ?
C18 Si2 C14 112.36(14) . . ?
C16 Si2 C14 108.44(14) . . ?
C17 Si2 C14 108.96(12) . . ?
C31 Si3 C32 111.34(14) . . ?
C31 Si3 C33 108.08(13) . . ?
C32 Si3 C33 108.13(17) . . ?
C31 Si3 C29 112.52(11) . . ?
C32 Si3 C29 109.04(12) . . ?
C33 Si3 C29 107.56(12) . . ?
C40 Si4 C42 108.22(19) . . ?
C40 Si4 C41 110.8(2) . . ?
C42 Si4 C41 105.54(17) . . ?
C40 Si4 C38 112.01(13) . . ?
C42 Si4 C38 108.02(14) . . ?
C41 Si4 C38 111.94(13) . . ?
C2 C1 C6 120.66(19) . . ?
C2 C1 P1 124.20(17) . . ?
C6 C1 P1 115.13(15) . . ?
C3 C2 C1 119.4(2) . . ?
C2 C3 C4 119.7(2) . . ?
C3 C4 C5 123.0(2) . . ?
C4 C5 C6 116.50(19) . . ?
C4 C5 Si1 119.76(16) . . ?
C6 C5 Si1 123.42(16) . . ?
C1 C6 C5 120.71(18) . . ?
C1 C6 S1 118.07(15) . . ?
C5 C6 S1 121.21(16) . . ?
C11 C10 C15 120.80(19) . . ?
C11 C10 P1 123.40(16) . . ?
C15 C10 P1 115.80(16) . . ?
C12 C11 C10 119.6(2) . . ?
C11 C12 C13 119.4(2) . . ?
C12 C13 C14 123.2(2) . . ?
C13 C14 C15 116.8(2) . . ?
C13 C14 Si2 119.96(17) . . ?
C15 C14 Si2 123.17(17) . . ?
C10 C15 C14 120.3(2) . . ?
C10 C15 S2 119.47(16) . . ?
C14 C15 S2 120.25(17) . . ?
C20 C19 C24 119.2(2) . . ?
C20 C19 P1 120.67(17) . . ?
C24 C19 P1 120.15(17) . . ?
C19 C20 C21 119.9(2) . . ?
C22 C21 C20 120.6(2) . . ?
C21 C22 C23 119.8(2) . . ?
C22 C23 C24 120.2(2) . . ?
C23 C24 C19 120.3(2) . . ?
C26 C25 C30 120.67(19) . . ?
C26 C25 P2 124.56(17) . . ?
C30 C25 P2 114.76(15) . . ?
C27 C26 C25 119.8(2) . . ?
C26 C27 C28 119.3(2) . . ?
C27 C28 C29 123.2(2) . . ?
C28 C29 C30 116.82(19) . . ?
C28 C29 Si3 119.50(16) . . ?
C30 C29 Si3 123.47(16) . . ?
C25 C30 C29 120.22(19) . . ?
C25 C30 S3 118.18(15) . . ?
C29 C30 S3 121.60(16) . . ?
C39 C34 C35 120.6(2) . . ?
C39 C34 P2 115.23(16) . . ?
C35 C34 P2 123.94(17) . . ?
C36 C35 C34 119.5(2) . . ?
C35 C36 C37 119.5(2) . . ?
C36 C37 C38 123.3(2) . . ?
C37 C38 C39 116.1(2) . . ?
C37 C38 Si4 120.12(17) . . ?
C39 C38 Si4 123.71(17) . . ?
C34 C39 C38 120.8(2) . . ?
C34 C39 S4 119.43(16) . . ?
C38 C39 S4 119.72(17) . . ?
C44 C43 C48 119.6(2) . . ?
C44 C43 P2 120.32(17) . . ?
C48 C43 P2 120.03(17) . . ?
C45 C44 C43 120.5(2) . . ?
C46 C45 C44 119.4(2) . . ?
C47 C46 C45 120.5(2) . . ?
C46 C47 C48 120.3(2) . . ?
C47 C48 C43 119.7(2) . . ?
Cl2 C49 Cl1 110.0(5) . . ?
Cl1' C49' Cl2' 106.7(8) . . ?
Cl1" C49" Cl2" 104.2(10) . . ?
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
Fe P2 2.2478(6) . ?
Fe P1 2.2519(6) . ?
Fe S1 2.2532(6) . ?
Fe S4 2.2548(6) . ?
Fe S2 2.2590(6) . ?
Fe S3 2.2649(6) . ?
S1 C6 1.767(2) . ?
S2 C15 1.756(2) . ?
S3 C30 1.769(2) . ?
S4 C39 1.756(2) . ?
P1 C10 1.804(2) . ?
P1 C1 1.808(2) . ?
P1 C19 1.813(2) . ?
P2 C25 1.801(2) . ?
P2 C34 1.809(2) . ?
P2 C43 1.812(2) . ?
Si1 C8 1.856(3) . ?
Si1 C7 1.862(3) . ?
Si1 C9 1.869(3) . ?
Si1 C5 1.886(2) . ?
Si2 C18 1.861(3) . ?
Si2 C16 1.865(3) . ?
Si2 C17 1.868(3) . ?
Si2 C14 1.887(2) . ?
Si3 C31 1.857(3) . ?
Si3 C32 1.858(3) . ?
Si3 C33 1.868(3) . ?
Si3 C29 1.888(2) . ?
Si4 C40 1.853(4) . ?
Si4 C42 1.857(3) . ?
Si4 C41 1.859(3) . ?
Si4 C38 1.888(2) . ?
C1 C2 1.393(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.387(3) . ?
C3 C4 1.389(3) . ?
C4 C5 1.401(3) . ?
C5 C6 1.415(3) . ?
C10 C11 1.397(3) . ?
C10 C15 1.398(3) . ?
C11 C12 1.382(3) . ?
C12 C13 1.389(4) . ?
C13 C14 1.392(3) . ?
C14 C15 1.422(3) . ?
C19 C20 1.386(3) . ?
C19 C24 1.391(3) . ?
C20 C21 1.392(3) . ?
C21 C22 1.370(4) . ?
C22 C23 1.381(4) . ?
C23 C24 1.386(3) . ?
C25 C26 1.388(3) . ?
C25 C30 1.409(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.388(3) . ?
C28 C29 1.396(3) . ?
C29 C30 1.413(3) . ?
C34 C39 1.397(3) . ?
C34 C35 1.398(3) . ?
C35 C36 1.383(3) . ?
C36 C37 1.387(4) . ?
C37 C38 1.400(3) . ?
C38 C39 1.420(3) . ?
C43 C44 1.394(3) . ?
C43 C48 1.394(3) . ?
C44 C45 1.390(3) . ?
C45 C46 1.386(4) . ?
C46 C47 1.384(4) . ?
C47 C48 1.389(3) . ?
C49 Cl2 1.723(8) . ?
C49 Cl1 1.788(8) . ?
C49' Cl1' 1.731(10) . ?
C49' Cl2' 1.800(10) . ?
C49" Cl1" 1.775(10) . ?
C49" Cl2" 1.798(10) . ?
