#------------------------------------------------------------------------------
#$Date: 2020-04-29 23:01:01 +0300 (Wed, 29 Apr 2020) $
#$Revision: 251288 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/48/4134844.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_4134844
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            'C50 H63 Cl4 Fe N O P2 S4 Si4'
_chemical_formula_weight         1194.20
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.9162(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6493(3)
_cell_length_b                   18.6748(5)
_cell_length_c                   27.5515(8)
_cell_measurement_reflns_used    21800
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.22
_cell_volume                     5979.8(3)
_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  0.0338
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36893
_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         27.500
_diffrn_reflns_theta_min         2.181
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.107
_refine_diff_density_max         1.752
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         13726
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0694
_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)+(0.0893P)²+17.0673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.1960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11544
_reflns_number_total             13726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13837_si_002.cif
_cod_data_source_block           ic19797
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134844
_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   0.823
_shelx_estimated_absorpt_t_max   0.925
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 0.80718(4) 0.96661(3) 0.24630(2) 0.02384(14) Uani 1 1 d . . . . .
S1 S 0.77167(8) 1.06910(6) 0.20130(4) 0.0369(3) Uani 1 1 d . . . . .
S2 S 0.78087(9) 1.03445(6) 0.31518(4) 0.0327(2) Uani 1 1 d . . . . .
S3 S 0.83428(7) 0.86873(5) 0.29757(3) 0.02542(19) Uani 1 1 d . . . . .
S4 S 1.03149(9) 1.02750(6) 0.14780(4) 0.0348(2) Uani 1 1 d . . . . .
H4 H 0.947(6) 1.036(3) 0.169(2) 0.08(2) Uiso 1 1 d . . . . .
P1 P 0.61802(8) 0.95198(6) 0.24658(3) 0.0282(2) Uani 1 1 d . . . . .
P2 P 0.99952(7) 0.98426(5) 0.26432(3) 0.02115(19) Uani 1 1 d . . . . .
Si1 Si 0.67102(10) 1.18684(6) 0.12080(4) 0.0328(2) Uani 1 1 d . . . . .
Si2 Si 0.72373(13) 1.07575(9) 0.42924(4) 0.0528(4) Uani 1 1 d D . . . .
Si3 Si 0.86488(10) 0.79002(6) 0.40628(4) 0.0331(2) Uani 1 1 d . . . . .
Si4 Si 1.16652(12) 0.92215(7) 0.07598(4) 0.0425(3) Uani 1 1 d D . . . .
N1 N 0.8214(3) 0.91701(19) 0.19779(11) 0.0300(7) Uani 1 1 d . . . . .
O1 O 0.8288(3) 0.8802(2) 0.16456(11) 0.0520(9) Uani 1 1 d . . . . .
C1 C 0.5516(3) 1.0169(2) 0.20524(12) 0.0265(7) Uani 1 1 d . . . . .
C2 C 0.4329(3) 1.0186(2) 0.19396(13) 0.0300(8) Uani 1 1 d . . . . .
H2 H 0.384535 0.983800 0.207257 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3864(3) 1.0711(2) 0.16339(15) 0.0361(9) Uani 1 1 d . . . . .
H3 H 0.305463 1.073772 0.156588 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4584(3) 1.1205(2) 0.14246(15) 0.0332(8) Uani 1 1 d . . . . .
H4A H 0.424919 1.155661 0.120981 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5780(3) 1.1201(2) 0.15190(13) 0.0279(7) Uani 1 1 d . . . . .
C6 C 0.6240(3) 1.0677(2) 0.18513(12) 0.0263(7) Uani 1 1 d . . . . .
C7 C 0.7447(5) 1.2498(3) 0.16531(19) 0.0538(13) Uani 1 1 d . . . . .
H7A H 0.793061 1.282915 0.148101 0.081 Uiso 1 1 calc R U . . .
H7B H 0.792761 1.222617 0.189365 0.081 Uiso 1 1 calc R U . . .
H7C H 0.686965 1.277071 0.181850 0.081 Uiso 1 1 calc R U . . .
C8 C 0.7801(5) 1.1412(3) 0.08547(17) 0.0534(13) Uani 1 1 d . . . . .
H8A H 0.816163 1.176161 0.064816 0.080 Uiso 1 1 calc R U . . .
H8B H 0.742582 1.103811 0.065041 0.080 Uiso 1 1 calc R U . . .
H8C H 0.838987 1.119423 0.107927 0.080 Uiso 1 1 calc R U . . .
C9 C 0.5769(5) 1.2417(4) 0.0778(3) 0.0729(19) Uani 1 1 d . . . . .
H9A H 0.521614 1.268443 0.096002 0.109 Uiso 1 1 calc R U . . .
H9B H 0.535408 1.210172 0.054210 0.109 Uiso 1 1 calc R U . . .
H9C H 0.624373 1.275338 0.060589 0.109 Uiso 1 1 calc R U . . .
C10 C 0.5713(3) 0.9680(3) 0.30662(14) 0.0392(10) Uani 1 1 d . . . . .
C11 C 0.4656(4) 0.9463(4) 0.32195(17) 0.0540(14) Uani 1 1 d . U . . .
H11 H 0.412557 0.921065 0.300529 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4389(4) 0.9621(4) 0.36851(19) 0.0676(17) Uani 1 1 d . U . . .
H12 H 0.368313 0.946086 0.380092 0.081 Uiso 1 1 calc R U . . .
C13 C 0.5160(4) 1.0016(4) 0.39870(18) 0.0658(17) Uani 1 1 d . U . . .
H13 H 0.494723 1.013461 0.430392 0.079 Uiso 1 1 calc R U . . .
C14 C 0.6225(4) 1.0245(3) 0.38475(15) 0.0501(13) Uani 1 1 d . . . . .
C15 C 0.6499(3) 1.0067(3) 0.33705(14) 0.0359(9) Uani 1 1 d . . . . .
C16 C 0.8551(4) 1.0242(3) 0.4465(2) 0.0550(13) Uani 1 1 d . . . . .
H16A H 0.908976 1.054294 0.466304 0.083 Uiso 1 1 calc R U . . .
H16B H 0.891064 1.008910 0.417099 0.083 Uiso 1 1 calc R U . . .
H16C H 0.835078 0.982006 0.465318 0.083 Uiso 1 1 calc R U . . .
C17 C 0.7544(11) 1.1652(5) 0.4036(5) 0.085(4) Uani 0.807(14) 1 d D U P A 1
H17A H 0.807592 1.191286 0.426382 0.128 Uiso 0.807(14) 1 calc R U P A 1
H17B H 0.682462 1.192269 0.398533 0.128 Uiso 0.807(14) 1 calc R U P A 1
H17C H 0.789241 1.159353 0.372509 0.128 Uiso 0.807(14) 1 calc R U P A 1
C18 C 0.6442(7) 1.0869(7) 0.4858(2) 0.073(3) Uani 0.807(14) 1 d D U P A 1
H18A H 0.625774 1.039639 0.498671 0.109 Uiso 0.807(14) 1 calc R U P A 1
H18B H 0.572865 1.113543 0.478000 0.109 Uiso 0.807(14) 1 calc R U P A 1
H18C H 0.692464 1.113251 0.510239 0.109 Uiso 0.807(14) 1 calc R U P A 1
C17' C 0.793(5) 1.158(2) 0.406(3) 0.085(4) Uani 0.193(14) 1 d D . P A 2
H17D H 0.875993 1.156184 0.415191 0.128 Uiso 0.193(14) 1 calc R U P A 2
H17E H 0.759975 1.200246 0.421156 0.128 Uiso 0.193(14) 1 calc R U P A 2
H17F H 0.779736 1.160419 0.370976 0.128 Uiso 0.193(14) 1 calc R U P A 2
C18' C 0.668(4) 1.130(2) 0.4793(11) 0.073(3) Uani 0.193(14) 1 d D . P A 2
H18D H 0.611890 1.102101 0.496195 0.109 Uiso 0.193(14) 1 calc R U P A 2
H18E H 0.630635 1.173576 0.465684 0.109 Uiso 0.193(14) 1 calc R U P A 2
H18F H 0.731903 1.143913 0.502443 0.109 Uiso 0.193(14) 1 calc R U P A 2
C19 C 0.5626(3) 0.8651(2) 0.22697(15) 0.0335(9) Uani 1 1 d . . . . .
C20 C 0.5424(4) 0.8509(2) 0.17768(16) 0.0386(9) Uani 1 1 d . . . . .
H20 H 0.553627 0.887578 0.154586 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5060(4) 0.7834(3) 0.16179(19) 0.0466(11) Uani 1 1 d . . . . .
H21 H 0.493981 0.774108 0.127930 0.056 Uiso 1 1 calc R U . . .
C22 C 0.4871(4) 0.7300(3) 0.1948(2) 0.0502(12) Uani 1 1 d . . . . .
H22 H 0.460608 0.684290 0.183819 0.060 Uiso 1 1 calc R U . . .
C23 C 0.5067(4) 0.7433(3) 0.2437(2) 0.0487(12) Uani 1 1 d . . . . .
H23 H 0.493586 0.706454 0.266459 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5456(3) 0.8099(3) 0.26030(17) 0.0415(10) Uani 1 1 d . . . . .
H24 H 0.560701 0.818012 0.294177 0.050 Uiso 1 1 calc R U . . .
C25 C 1.0282(3) 0.94620(19) 0.32455(12) 0.0224(7) Uani 1 1 d . . . . .
C26 C 1.1194(3) 0.9674(2) 0.35629(13) 0.0301(8) Uani 1 1 d . . . . .
H26 H 1.170763 1.003733 0.347070 0.036 Uiso 1 1 calc R U . . .
C27 C 1.1351(3) 0.9351(2) 0.40176(14) 0.0339(9) Uani 1 1 d . . . . .
H27 H 1.196572 0.949768 0.423971 0.041 Uiso 1 1 calc R U . . .
C28 C 1.0609(3) 0.8814(2) 0.41455(13) 0.0305(8) Uani 1 1 d . . . . .
H28 H 1.074337 0.858861 0.445334 0.037 Uiso 1 1 calc R U . . .
C29 C 0.9668(3) 0.8589(2) 0.38391(12) 0.0246(7) Uani 1 1 d . . . . .
C30 C 0.9512(3) 0.89298(19) 0.33811(12) 0.0220(7) Uani 1 1 d . . . . .
C31 C 0.9261(5) 0.7572(3) 0.46682(19) 0.0609(15) Uani 1 1 d . . . . .
H31A H 0.875137 0.720666 0.479126 0.091 Uiso 1 1 calc R U . . .
H31B H 0.932910 0.797321 0.489758 0.091 Uiso 1 1 calc R U . . .
H31C H 1.002320 0.736413 0.463264 0.091 Uiso 1 1 calc R U . . .
C32 C 0.8497(7) 0.7124(3) 0.3641(2) 0.0703(18) Uani 1 1 d . . . . .
H32A H 0.812273 0.672780 0.380214 0.105 Uiso 1 1 calc R U . . .
H32B H 0.925990 0.697214 0.355240 0.105 Uiso 1 1 calc R U . . .
H32C H 0.802848 0.726325 0.334766 0.105 Uiso 1 1 calc R U . . .
C33 C 0.7229(4) 0.8317(3) 0.4152(2) 0.0573(14) Uani 1 1 d . . . . .
H33A H 0.687398 0.847425 0.383717 0.086 Uiso 1 1 calc R U . . .
H33B H 0.733580 0.873077 0.436936 0.086 Uiso 1 1 calc R U . . .
H33C H 0.672782 0.796620 0.429663 0.086 Uiso 1 1 calc R U . . .
C34 C 1.0868(3) 0.93199(19) 0.22418(12) 0.0230(7) Uani 1 1 d . . . . .
C35 C 1.1413(3) 0.8704(2) 0.24256(13) 0.0293(8) Uani 1 1 d . . . . .
H35 H 1.134064 0.856873 0.275462 0.035 Uiso 1 1 calc R U . . .
C36 C 1.2058(4) 0.8287(2) 0.21306(15) 0.0362(9) Uani 1 1 d . . . . .
H36 H 1.244319 0.787286 0.225884 0.043 Uiso 1 1 calc R U . . .
C37 C 1.2142(4) 0.8475(2) 0.16470(15) 0.0378(9) Uani 1 1 d . . . . .
H37 H 1.259179 0.818459 0.144999 0.045 Uiso 1 1 calc R U . . .
C38 C 1.1594(3) 0.9074(2) 0.14400(13) 0.0302(8) Uani 1 1 d . . . . .
C39 C 1.0954(3) 0.9498(2) 0.17454(12) 0.0243(7) Uani 1 1 d . . . . .
C40 C 1.2122(5) 1.0116(3) 0.05697(17) 0.0591(14) Uani 1 1 d . . . . .
H40A H 1.208461 1.014096 0.021367 0.089 Uiso 1 1 calc R U . . .
H40B H 1.291355 1.020540 0.069935 0.089 Uiso 1 1 calc R U . . .
H40C H 1.161118 1.047932 0.069488 0.089 Uiso 1 1 calc R U . . .
C41 C 1.2846(9) 0.8632(5) 0.0557(3) 0.070(3) Uani 0.807(14) 1 d D U P A 1
H41A H 1.297643 0.873622 0.021651 0.105 Uiso 0.807(14) 1 calc R U P A 1
H41B H 1.262454 0.812891 0.058832 0.105 Uiso 0.807(14) 1 calc R U P A 1
H41C H 1.355438 0.872357 0.076034 0.105 Uiso 0.807(14) 1 calc R U P A 1
C42 C 1.0222(7) 0.9065(5) 0.0452(4) 0.067(3) Uani 0.807(14) 1 d D U P A 1
H42A H 0.967836 0.941736 0.056541 0.101 Uiso 0.807(14) 1 calc R U P A 1
H42B H 0.996071 0.858140 0.052734 0.101 Uiso 0.807(14) 1 calc R U P A 1
H42C H 1.026543 0.911309 0.009912 0.101 Uiso 0.807(14) 1 calc R U P A 1
C41' C 1.215(4) 0.8363(12) 0.0505(11) 0.070(3) Uani 0.193(14) 1 d D . P A 2
H41D H 1.211172 0.839232 0.014956 0.105 Uiso 0.193(14) 1 calc R U P A 2
H41E H 1.165797 0.797317 0.060553 0.105 Uiso 0.193(14) 1 calc R U P A 2
H41F H 1.294992 0.826870 0.062691 0.105 Uiso 0.193(14) 1 calc R U P A 2
C42' C 1.032(3) 0.880(2) 0.0501(18) 0.067(3) Uani 0.193(14) 1 d D . P A 2
H42D H 0.965413 0.907374 0.059347 0.101 Uiso 0.193(14) 1 calc R U P A 2
H42E H 1.026615 0.830647 0.062762 0.101 Uiso 0.193(14) 1 calc R U P A 2
H42F H 1.032267 0.877988 0.014567 0.101 Uiso 0.193(14) 1 calc R U P A 2
C43 C 1.0692(3) 1.0714(2) 0.26708(12) 0.0243(7) Uani 1 1 d . U . . .
C44 C 1.1888(3) 1.0737(2) 0.26531(14) 0.0295(8) Uani 1 1 d . . . . .
H44 H 1.230791 1.030728 0.261389 0.035 Uiso 1 1 calc R U . . .
C45 C 1.2464(3) 1.1389(2) 0.26928(15) 0.0352(9) Uani 1 1 d . . . . .
H45 H 1.327767 1.140342 0.268583 0.042 Uiso 1 1 calc R U . . .
C46 C 1.1851(4) 1.2015(2) 0.27425(16) 0.0380(9) Uani 1 1 d . . . . .
H46 H 1.224366 1.246099 0.276592 0.046 Uiso 1 1 calc R U . . .
C47 C 1.0661(4) 1.1993(2) 0.27584(16) 0.0387(9) Uani 1 1 d . . . . .
H47 H 1.024227 1.242475 0.279239 0.046 Uiso 1 1 calc R U . . .
C48 C 1.0084(3) 1.1347(2) 0.27250(14) 0.0314(8) Uani 1 1 d . . . . .
H48 H 0.927184 1.133489 0.273911 0.038 Uiso 1 1 calc R U . . .
C49 C 0.8730(7) 0.6463(4) 0.0955(3) 0.102(3) Uani 1 1 d D U . . .
H49A H 0.887970 0.621459 0.126992 0.123 Uiso 0.624(4) 1 calc R U P B 1
H49B H 0.914901 0.620021 0.070987 0.123 Uiso 0.624(4) 1 calc R U P B 1
H49C H 0.948233 0.639568 0.081451 0.123 Uiso 0.376(4) 1 calc R U P B 2
H40D H 0.875650 0.624315 0.128209 0.123 Uiso 0.376(4) 1 calc R U P B 2
Cl1 Cl 0.9292(6) 0.7311(3) 0.1009(2) 0.166(2) Uani 0.624(4) 1 d D U P B 1
Cl2 Cl 0.7236(6) 0.6408(5) 0.0786(4) 0.212(3) Uani 0.624(4) 1 d D U P B 1
Cl1' Cl 0.8347(11) 0.7405(4) 0.0978(4) 0.166(2) Uani 0.376(4) 1 d D . P B 2
Cl2' Cl 0.7589(13) 0.6101(7) 0.0568(6) 0.212(3) Uani 0.376(4) 1 d D . P B 2
C50 C 0.425(2) 1.0837(6) -0.0221(6) 0.372(16) Uani 1 1 d D U . . .
H50A H 0.399813 1.063831 0.008753 0.447 Uiso 0.624(4) 1 calc R U P B 1
H50B H 0.508672 1.075789 -0.023219 0.447 Uiso 0.624(4) 1 calc R U P B 1
H50C H 0.498926 1.109274 -0.016162 0.447 Uiso 0.376(4) 1 calc R U P B 2
H50D H 0.398590 1.067999 0.009607 0.447 Uiso 0.376(4) 1 calc R U P B 2
Cl3 Cl 0.3498(6) 1.0425(3) -0.07211(18) 0.1460(19) Uani 0.624(4) 1 d D U P B 1
Cl4 Cl 0.3932(7) 1.1744(4) -0.0263(3) 0.202(3) Uani 0.624(4) 1 d D U P B 1
Cl3' Cl 0.4427(10) 1.0103(4) -0.0591(3) 0.1460(19) Uani 0.376(4) 1 d D . P B 2
Cl4' Cl 0.3217(11) 1.1411(7) -0.0514(5) 0.202(3) Uani 0.376(4) 1 d D . P B 2
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'
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'
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
N1 Fe P1 95.10(11) . . ?
N1 Fe P2 96.08(11) . . ?
P1 Fe P2 167.20(4) . . ?
N1 Fe S1 93.16(12) . . ?
P1 Fe S1 87.84(4) . . ?
P2 Fe S1 97.73(4) . . ?
N1 Fe S3 91.95(12) . . ?
P1 Fe S3 89.70(4) . . ?
P2 Fe S3 83.72(3) . . ?
S1 Fe S3 174.51(4) . . ?
N1 Fe S2 177.92(11) . . ?
P1 Fe S2 82.97(4) . . ?
P2 Fe S2 85.74(4) . . ?
S1 Fe S2 87.57(4) . . ?
S3 Fe S2 87.26(4) . . ?
C6 S1 Fe 105.22(14) . . ?
C15 S2 Fe 106.60(15) . . ?
C30 S3 Fe 104.53(12) . . ?
C1 P1 C10 109.01(19) . . ?
C1 P1 C19 106.53(17) . . ?
C10 P1 C19 107.3(2) . . ?
C1 P1 Fe 107.36(12) . . ?
C10 P1 Fe 110.18(14) . . ?
C19 P1 Fe 116.21(13) . . ?
C25 P2 C43 104.99(16) . . ?
C25 P2 C34 105.54(16) . . ?
C43 P2 C34 103.74(16) . . ?
C25 P2 Fe 104.99(11) . . ?
C43 P2 Fe 124.51(12) . . ?
C34 P2 Fe 111.58(11) . . ?
C8 Si1 C9 108.2(3) . . ?
C8 Si1 C7 109.5(3) . . ?
C9 Si1 C7 107.2(3) . . ?
C8 Si1 C5 111.5(2) . . ?
C9 Si1 C5 108.6(2) . . ?
C7 Si1 C5 111.7(2) . . ?
C16 Si2 C17 113.0(4) . . ?
C16 Si2 C17' 98(2) . . ?
C16 Si2 C18' 114.8(13) . . ?
C17' Si2 C18' 89(3) . . ?
C16 Si2 C18 107.0(3) . . ?
C17 Si2 C18 109.5(6) . . ?
C16 Si2 C14 111.8(2) . . ?
C17 Si2 C14 109.6(5) . . ?
C17' Si2 C14 117(2) . . ?
C18' Si2 C14 121.3(14) . . ?
C18 Si2 C14 105.7(4) . . ?
C32 Si3 C33 111.2(3) . . ?
C32 Si3 C31 108.4(3) . . ?
C33 Si3 C31 107.9(3) . . ?
C32 Si3 C29 111.3(2) . . ?
C33 Si3 C29 110.1(2) . . ?
C31 Si3 C29 107.8(2) . . ?
C40 Si4 C42 106.5(4) . . ?
C40 Si4 C41' 125.1(13) . . ?
C40 Si4 C42' 122.2(14) . . ?
C41' Si4 C42' 76(3) . . ?
C40 Si4 C41 102.5(4) . . ?
C42 Si4 C41 115.5(6) . . ?
C40 Si4 C38 116.4(2) . . ?
C42 Si4 C38 109.2(4) . . ?
C41' Si4 C38 106.4(10) . . ?
C42' Si4 C38 102.9(17) . . ?
C41 Si4 C38 106.9(3) . . ?
O1 N1 Fe 177.3(3) . . ?
C2 C1 C6 120.5(3) . . ?
C2 C1 P1 122.1(3) . . ?
C6 C1 P1 117.3(3) . . ?
C3 C2 C1 119.6(4) . . ?
C2 C3 C4 119.9(3) . . ?
C3 C4 C5 122.6(4) . . ?
C4 C5 C6 116.8(4) . . ?
C4 C5 Si1 120.4(3) . . ?
C6 C5 Si1 122.9(3) . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 S1 121.0(3) . . ?
C5 C6 S1 118.4(3) . . ?
C11 C10 C15 121.7(4) . . ?
C11 C10 P1 124.1(4) . . ?
C15 C10 P1 114.2(3) . . ?
C12 C11 C10 118.9(5) . . ?
C11 C12 C13 119.6(5) . . ?
C14 C13 C12 123.3(5) . . ?
C13 C14 C15 116.5(5) . . ?
C13 C14 Si2 120.2(4) . . ?
C15 C14 Si2 123.3(4) . . ?
C10 C15 C14 119.9(4) . . ?
C10 C15 S2 119.7(3) . . ?
C14 C15 S2 120.4(4) . . ?
C20 C19 C24 118.5(4) . . ?
C20 C19 P1 119.7(3) . . ?
C24 C19 P1 121.7(3) . . ?
C19 C20 C21 120.6(4) . . ?
C22 C21 C20 120.5(5) . . ?
C23 C22 C21 119.6(5) . . ?
C22 C23 C24 120.9(4) . . ?
C23 C24 C19 119.9(4) . . ?
C26 C25 C30 120.6(3) . . ?
C26 C25 P2 123.3(3) . . ?
C30 C25 P2 116.0(2) . . ?
C25 C26 C27 119.4(4) . . ?
C28 C27 C26 119.8(3) . . ?
C27 C28 C29 122.7(3) . . ?
C28 C29 C30 116.7(3) . . ?
C28 C29 Si3 119.5(3) . . ?
C30 C29 Si3 123.7(3) . . ?
C25 C30 C29 120.7(3) . . ?
C25 C30 S3 119.5(2) . . ?
C29 C30 S3 119.8(3) . . ?
C35 C34 C39 119.0(3) . . ?
C35 C34 P2 118.6(3) . . ?
C39 C34 P2 122.4(3) . . ?
C36 C35 C34 120.2(3) . . ?
C35 C36 C37 119.9(4) . . ?
C36 C37 C38 122.5(4) . . ?
C37 C38 C39 117.1(3) . . ?
C37 C38 Si4 118.1(3) . . ?
C39 C38 Si4 124.7(3) . . ?
C38 C39 C34 121.4(3) . . ?
C38 C39 S4 116.0(3) . . ?
C34 C39 S4 122.6(3) . . ?
C48 C43 C44 119.6(3) . . ?
C48 C43 P2 122.4(3) . . ?
C44 C43 P2 118.0(3) . . ?
C45 C44 C43 120.0(4) . . ?
C46 C45 C44 120.0(4) . . ?
C45 C46 C47 120.0(4) . . ?
C48 C47 C46 120.3(4) . . ?
C47 C48 C43 120.0(4) . . ?
Cl1 C49 Cl2 116.0(5) . . ?
Cl2' C49 Cl1' 102.4(6) . . ?
Cl4 C50 Cl3 106.5(6) . . ?
Cl3' C50 Cl4' 108.5(6) . . ?
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 N1 1.644(3) . ?
Fe P1 2.2209(10) . ?
Fe P2 2.2856(9) . ?
Fe S1 2.3025(11) . ?
Fe S3 2.3186(10) . ?
Fe S2 2.3195(11) . ?
S1 C6 1.747(4) . ?
S2 C15 1.757(4) . ?
S3 C30 1.761(3) . ?
S4 C39 1.768(4) . ?
P1 C1 1.801(4) . ?
P1 C10 1.801(4) . ?
P1 C19 1.815(5) . ?
P2 C25 1.815(3) . ?
P2 C43 1.819(4) . ?
P2 C34 1.834(4) . ?
Si1 C8 1.860(5) . ?
Si1 C9 1.865(5) . ?
Si1 C7 1.866(5) . ?
Si1 C5 1.894(4) . ?
Si2 C16 1.842(5) . ?
Si2 C17 1.858(7) . ?
Si2 C17' 1.863(10) . ?
Si2 C18' 1.868(10) . ?
Si2 C18 1.878(6) . ?
Si2 C14 1.900(6) . ?
Si3 C32 1.858(6) . ?
Si3 C33 1.860(5) . ?
Si3 C31 1.872(5) . ?
Si3 C29 1.882(4) . ?
Si4 C40 1.841(6) . ?
Si4 C42 1.854(6) . ?
Si4 C41' 1.855(10) . ?
Si4 C42' 1.858(10) . ?
Si4 C41 1.877(6) . ?
Si4 C38 1.901(4) . ?
N1 O1 1.153(4) . ?
C1 C2 1.397(5) . ?
C1 C6 1.409(5) . ?
C2 C3 1.380(6) . ?
C3 C4 1.397(6) . ?
C4 C5 1.400(5) . ?
C5 C6 1.420(5) . ?
C10 C11 1.389(6) . ?
C10 C15 1.399(6) . ?
C11 C12 1.372(7) . ?
C12 C13 1.393(9) . ?
C13 C14 1.392(7) . ?
C14 C15 1.413(6) . ?
C19 C20 1.388(6) . ?
C19 C24 1.404(6) . ?
C20 C21 1.391(7) . ?
C21 C22 1.378(7) . ?
C22 C23 1.373(8) . ?
C23 C24 1.391(7) . ?
C25 C26 1.387(5) . ?
C25 C30 1.406(5) . ?
C26 C27 1.391(5) . ?
C27 C28 1.385(6) . ?
C28 C29 1.402(5) . ?
C29 C30 1.414(5) . ?
C34 C35 1.393(5) . ?
C34 C39 1.418(5) . ?
C35 C36 1.384(5) . ?
C36 C37 1.388(6) . ?
C37 C38 1.390(6) . ?
C38 C39 1.406(5) . ?
C43 C48 1.391(5) . ?
C43 C44 1.398(5) . ?
C44 C45 1.390(6) . ?
C45 C46 1.382(6) . ?
C46 C47 1.391(6) . ?
C47 C48 1.381(6) . ?
C49 Cl1 1.716(7) . ?
C49 Cl2 1.773(8) . ?
C49 Cl2' 1.778(9) . ?
C49 Cl1' 1.817(8) . ?
C50 Cl3' 1.729(9) . ?
C50 Cl4 1.736(9) . ?
C50 Cl3 1.758(9) . ?
C50 Cl4' 1.764(9) . ?
