#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:17:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178807 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/61/4106199.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_4106199
loop_
_publ_author_name
'Ayumi Takaoka'
'Neal P. Mankad'
'Jonas C. Peters'
_publ_contact_author             'Jonas C. Peters'
_publ_contact_author_email       jpeters@caltech.edu
_publ_section_title
;
 Dinitrogen Complexes of Sulfur-Ligated Iron
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8440
_journal_page_last               8443
_journal_paper_doi               10.1021/ja2020907
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C58 H80 Fe N2 P S2 Si'
_chemical_formula_weight         984.27
_chemical_name_common            '[SiPiprSAd2]Fe(H)(N2)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.7520(10)
_cell_angle_beta                 105.5900(10)
_cell_angle_gamma                91.5850(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0806(5)
_cell_length_b                   13.0186(6)
_cell_length_c                   19.1039(8)
_cell_measurement_reflns_used    9104
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.45
_cell_measurement_theta_min      2.22
_cell_volume                     2645.8(2)
_computing_cell_refinement       'SAINT-Plus v7.66A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.7-0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT-Plus v7.66A (Bruker-AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       'ω and φ 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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58590
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_correction_T_min  0.9104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker-AXS, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       plate
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         16055
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0601P)²+1.8188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                11199
_reflns_number_total             16055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2020907_si_001_5.cif
_cod_data_source_block           ayt09
_cod_database_code               4106199
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Fe Fe 0.80483(3) 0.40447(3) 0.219864(19) 0.01446(9) Uani 1 1 d . . .
H1 H 0.817(3) 0.390(2) 0.1460(16) 0.017 Uiso 1 1 d . . .
S2 S 0.67423(6) 0.26079(5) 0.18061(3) 0.01591(13) Uani 1 1 d . . .
S1 S 0.82841(6) 0.41810(5) 0.34352(3) 0.01595(13) Uani 1 1 d . . .
P P 0.95165(6) 0.51256(5) 0.20860(4) 0.01608(13) Uani 1 1 d . . .
Si Si 0.95847(6) 0.29558(5) 0.24090(4) 0.01603(14) Uani 1 1 d . . .
N1 N 0.6825(2) 0.49830(17) 0.20258(12) 0.0184(4) Uani 1 1 d . . .
C31 C 0.5776(2) 0.3924(2) 0.32864(14) 0.0175(5) Uani 1 1 d . . .
H31A H 0.5685 0.3680 0.2772 0.021 Uiso 1 1 calc R . .
H31B H 0.5778 0.4686 0.3320 0.021 Uiso 1 1 calc R . .
C25 C 0.7016(2) 0.3568(2) 0.37729(14) 0.0169(5) Uani 1 1 d . . .
C30 C 0.7034(2) 0.2387(2) 0.37205(15) 0.0197(5) Uani 1 1 d . . .
H30A H 0.7831 0.2166 0.4037 0.024 Uiso 1 1 calc R . .
H30B H 0.6968 0.2127 0.3212 0.024 Uiso 1 1 calc R . .
C6 C 1.0893(2) 0.4466(2) 0.19434(14) 0.0184(5) Uani 1 1 d . . .
C13 C 0.8951(2) 0.1585(2) 0.21360(14) 0.0175(5) Uani 1 1 d . . .
C7 C 1.0276(2) 0.2959(2) 0.34333(14) 0.0179(5) Uani 1 1 d . . .
C32 C 0.4673(2) 0.3482(2) 0.35392(15) 0.0217(5) Uani 1 1 d . . .
H32 H 0.3865 0.3707 0.3222 0.026 Uiso 1 1 calc R . .
C27 C 0.6045(3) 0.3516(2) 0.48160(15) 0.0233(6) Uani 1 1 d . . .
H27 H 0.6132 0.3767 0.5334 0.028 Uiso 1 1 calc R . .
C35 C 0.6102(2) 0.2482(2) 0.07832(14) 0.0172(5) Uani 1 1 d . . .
C36 C 0.7108(2) 0.2239(2) 0.03909(14) 0.0197(5) Uani 1 1 d . . .
H36A H 0.7469 0.1571 0.0530 0.024 Uiso 1 1 calc R . .
H36B H 0.7792 0.2781 0.0533 0.024 Uiso 1 1 calc R . .
C18 C 0.7644(2) 0.1468(2) 0.19503(13) 0.0179(5) Uani 1 1 d . . .
N2 N 0.6108(2) 0.55808(19) 0.19336(13) 0.0252(5) Uani 1 1 d . . .
C1 C 1.0912(2) 0.3407(2) 0.20406(14) 0.0188(5) Uani 1 1 d . . .
C12 C 0.9664(2) 0.3521(2) 0.38754(14) 0.0172(5) Uani 1 1 d . . .
C44 C 0.5938(3) 0.3224(2) -0.06528(15) 0.0262(6) Uani 1 1 d . . .
H44A H 0.6603 0.3781 -0.0519 0.031 Uiso 1 1 calc R . .
H44B H 0.5564 0.3194 -0.1187 0.031 Uiso 1 1 calc R . .
C40 C 0.5064(2) 0.1618(2) 0.05695(14) 0.0201(5) Uani 1 1 d . . .
H40A H 0.5426 0.0951 0.0710 0.024 Uiso 1 1 calc R . .
H40B H 0.4419 0.1757 0.0830 0.024 Uiso 1 1 calc R . .
C41 C 0.5524(3) 0.3510(2) 0.05672(14) 0.0202(5) Uani 1 1 d . . .
H41A H 0.6181 0.4073 0.0710 0.024 Uiso 1 1 calc R . .
H41B H 0.4877 0.3659 0.0825 0.024 Uiso 1 1 calc R . .
C9 C 1.1861(3) 0.2576(2) 0.45297(16) 0.0244(6) Uani 1 1 d . . .
H9 H 1.2597 0.2234 0.4751 0.029 Uiso 1 1 calc R . .
C19 C 1.0250(3) 0.6178(2) 0.27900(15) 0.0221(5) Uani 1 1 d . . .
H19 H 1.0776 0.6634 0.2576 0.027 Uiso 1 1 calc R . .
C22 C 0.8952(3) 0.5868(2) 0.12563(15) 0.0234(6) Uani 1 1 d . . .
H22 H 0.8080 0.6057 0.1248 0.028 Uiso 1 1 calc R . .
C10 C 1.1260(3) 0.3166(2) 0.49579(15) 0.0244(6) Uani 1 1 d . . .
H10 H 1.1596 0.3239 0.5472 0.029 Uiso 1 1 calc R . .
C11 C 1.0171(2) 0.3646(2) 0.46327(15) 0.0218(5) Uani 1 1 d . . .
H11 H 0.9769 0.4059 0.4923 0.026 Uiso 1 1 calc R . .
C39 C 0.4464(3) 0.1562(2) -0.02553(15) 0.0231(6) Uani 1 1 d . . .
H39 H 0.3792 0.0999 -0.0394 0.028 Uiso 1 1 calc R . .
C29 C 0.5920(3) 0.1949(2) 0.39637(15) 0.0223(5) Uani 1 1 d . . .
H29 H 0.5914 0.1179 0.3925 0.027 Uiso 1 1 calc R . .
C2 C 1.1911(2) 0.2854(2) 0.19184(15) 0.0216(5) Uani 1 1 d . . .
H2 H 1.1928 0.2135 0.1976 0.026 Uiso 1 1 calc R . .
C3 C 1.2885(3) 0.3350(2) 0.17125(15) 0.0247(6) Uani 1 1 d . . .
H3 H 1.3552 0.2966 0.1622 0.030 Uiso 1 1 calc R . .
C17 C 0.7027(3) 0.0503(2) 0.19072(14) 0.0216(5) Uani 1 1 d . . .
H17 H 0.6140 0.0446 0.1811 0.026 Uiso 1 1 calc R . .
C14 C 0.9629(3) 0.0684(2) 0.22364(15) 0.0234(6) Uani 1 1 d . . .
H14 H 1.0520 0.0737 0.2358 0.028 Uiso 1 1 calc R . .
C42 C 0.4929(3) 0.3454(2) -0.02608(15) 0.0239(6) Uani 1 1 d . . .
H42 H 0.4561 0.4128 -0.0401 0.029 Uiso 1 1 calc R . .
C5 C 1.1893(3) 0.4970(2) 0.17615(16) 0.0238(6) Uani 1 1 d . . .
C28 C 0.6047(3) 0.2340(2) 0.47560(16) 0.0257(6) Uani 1 1 d . . .
H28A H 0.5340 0.2051 0.4918 0.031 Uiso 1 1 calc R . .
H28B H 0.6838 0.2111 0.5075 0.031 Uiso 1 1 calc R . .
C37 C 0.6507(3) 0.2191(2) -0.04378(15) 0.0224(5) Uani 1 1 d . . .
H37 H 0.7162 0.2042 -0.0698 0.027 Uiso 1 1 calc R . .
C34 C 0.4810(3) 0.3874(2) 0.43298(15) 0.0240(6) Uani 1 1 d . . .
H34A H 0.4095 0.3602 0.4492 0.029 Uiso 1 1 calc R . .
H34B H 0.4810 0.4636 0.4370 0.029 Uiso 1 1 calc R . .
C43 C 0.3889(3) 0.2594(2) -0.04715(16) 0.0273(6) Uani 1 1 d . . .
H43A H 0.3237 0.2744 -0.0218 0.033 Uiso 1 1 calc R . .
H43B H 0.3491 0.2558 -0.1003 0.033 Uiso 1 1 calc R . .
C26 C 0.7153(3) 0.3966(2) 0.45687(14) 0.0221(5) Uani 1 1 d . . .
C16 C 0.7728(3) -0.0370(2) 0.20071(16) 0.0276(6) Uani 1 1 d . . .
H16 H 0.7318 -0.1030 0.1970 0.033 Uiso 1 1 calc R . .
C8 C 1.1378(2) 0.2492(2) 0.37753(15) 0.0213(5) Uani 1 1 d . . .
H8 H 1.1808 0.2107 0.3486 0.026 Uiso 1 1 calc R . .
C38 C 0.5471(3) 0.1337(2) -0.06551(15) 0.0251(6) Uani 1 1 d . . .
H38A H 0.5832 0.0665 -0.0526 0.030 Uiso 1 1 calc R . .
H38B H 0.5089 0.1299 -0.1188 0.030 Uiso 1 1 calc R . .
C33 C 0.4687(3) 0.2306(2) 0.34770(16) 0.0233(6) Uani 1 1 d . . .
H33A H 0.4598 0.2057 0.2964 0.028 Uiso 1 1 calc R . .
H33B H 0.3970 0.2011 0.3627 0.028 Uiso 1 1 calc R . .
C15 C 0.9024(3) -0.0279(2) 0.21613(16) 0.0274(6) Uani 1 1 d . . .
H15 H 0.9499 -0.0880 0.2216 0.033 Uiso 1 1 calc R . .
C4 C 1.2877(3) 0.4403(2) 0.16404(16) 0.0257(6) Uani 1 1 d . . .
H4 H 1.3545 0.4739 0.1508 0.031 Uiso 1 1 calc R . .
C20 C 1.1103(3) 0.5787(2) 0.34783(16) 0.0295(6) Uani 1 1 d . . .
H20A H 1.1535 0.6374 0.3806 0.044 Uiso 1 1 calc R . .
H20B H 1.1724 0.5346 0.3347 0.044 Uiso 1 1 calc R . .
H20C H 1.0598 0.5388 0.3724 0.044 Uiso 1 1 calc R . .
C21 C 0.9227(3) 0.6830(2) 0.29730(18) 0.0317(7) Uani 1 1 d . . .
H21A H 0.8733 0.6416 0.3217 0.048 Uiso 1 1 calc R . .
H21B H 0.8677 0.7057 0.2523 0.048 Uiso 1 1 calc R . .
H21C H 0.9618 0.7434 0.3296 0.048 Uiso 1 1 calc R . .
C23 C 0.9653(3) 0.6873(3) 0.12140(19) 0.0370(8) Uani 1 1 d . . .
H23A H 1.0499 0.6728 0.1179 0.056 Uiso 1 1 calc R . .
H23B H 0.9711 0.7326 0.1653 0.056 Uiso 1 1 calc R . .
H23C H 0.9202 0.7211 0.0783 0.056 Uiso 1 1 calc R . .
C24 C 0.8829(4) 0.5201(3) 0.05524(16) 0.0374(8) Uani 1 1 d . . .
H24A H 0.8464 0.5598 0.0134 0.056 Uiso 1 1 calc R . .
H24B H 0.8284 0.4591 0.0539 0.056 Uiso 1 1 calc R . .
H24C H 0.9660 0.4986 0.0531 0.056 Uiso 1 1 calc R . .
C101 C 0.783(3) -0.023(3) -0.1110(15) 0.064(9) Uani 0.232(6) 1 d PDU A 1
H10A H 0.7449 -0.0924 -0.1274 0.097 Uiso 0.232(6) 1 calc PR A 1
H10B H 0.7937 0.0118 -0.1531 0.097 Uiso 0.232(6) 1 calc PR A 1
H10C H 0.7292 0.0164 -0.0874 0.097 Uiso 0.232(6) 1 calc PR A 1
C102 C 0.8956(15) -0.0305(11) -0.0635(7) 0.064(3) Uani 0.464(12) 1 d PDU . 1
H102 H 0.9344 -0.0493 -0.1039 0.076 Uiso 0.464(12) 1 calc PR A 1
C103 C 1.026(3) 0.9169(19) 0.0458(18) 0.082(8) Uani 0.464(12) 1 d PU . 1
C104 C 0.9469(10) -0.1042(7) -0.0280(5) 0.053(3) Uani 0.464(12) 1 d PDU . 1
C201 C 0.7843(19) -0.025(2) -0.1126(15) 0.063(8) Uani 0.268(6) 1 d PDU A 2
H20D H 0.7361 -0.0898 -0.1148 0.094 Uiso 0.268(6) 1 calc PR A 2
H20E H 0.8276 -0.0281 -0.1511 0.094 Uiso 0.268(6) 1 calc PR A 2
H20F H 0.7272 0.0321 -0.1195 0.094 Uiso 0.268(6) 1 calc PR A 2
C202 C 0.8684(11) -0.0095(11) -0.0478(6) 0.063(3) Uani 0.536(12) 1 d PDU . 2
H202 H 0.8137 0.0352 -0.0261 0.075 Uiso 0.536(12) 1 calc PR A 2
C203 C 1.047(2) 0.9247(16) 0.0522(11) 0.058(5) Uani 0.536(12) 1 d PU . 2
H20G H 1.0505 0.9191 0.1042 0.070 Uiso 0.536(12) 1 calc PR A 2
H20H H 1.0779 0.8602 0.0346 0.070 Uiso 0.536(12) 1 calc PR A 2
C204 C 0.8933(12) -0.0684(8) 0.0053(7) 0.084(4) Uani 0.536(12) 1 d PDU . 2
H20I H 0.8603 -0.1390 -0.0142 0.101 Uiso 0.536(12) 1 calc PR A 2
H20J H 0.8464 -0.0449 0.0404 0.101 Uiso 0.536(12) 1 calc PR A 2
C45 C 0.322(2) 0.9472(17) 0.2570(11) 0.062(5) Uani 0.41(5) 1 d P B 1
H45A H 0.2345 0.9197 0.2427 0.093 Uiso 0.41(5) 1 calc PR B 1
H45B H 0.3400 0.9799 0.2160 0.093 Uiso 0.41(5) 1 calc PR B 1
H45C H 0.3337 0.9983 0.2986 0.093 Uiso 0.41(5) 1 calc PR B 1
C45B C 0.3267(13) 0.9560(9) 0.298(3) 0.112(13) Uani 0.59(5) 1 d P B 2
H45D H 0.3418 1.0164 0.2731 0.169 Uiso 0.59(5) 1 calc PR B 2
H45E H 0.3521 0.9732 0.3510 0.169 Uiso 0.59(5) 1 calc PR B 2
H45F H 0.2372 0.9352 0.2825 0.169 Uiso 0.59(5) 1 calc PR B 2
C46 C 0.4082(4) 0.8611(3) 0.2781(3) 0.0592(12) Uani 1 1 d . . .
H46 H 0.4190 0.8333 0.2302 0.071 Uiso 1 1 calc R B 1
C47 C 0.3572(3) 0.7679(3) 0.3061(2) 0.0453(9) Uani 1 1 d . B .
H47A H 0.3489 0.7867 0.3556 0.054 Uiso 1 1 calc R . .
H47B H 0.2725 0.7479 0.2742 0.054 Uiso 1 1 calc R . .
C48 C 0.4388(3) 0.6768(3) 0.30917(19) 0.0363(7) Uani 1 1 d . . .
H48A H 0.4044 0.6203 0.3314 0.044 Uiso 1 1 calc R B .
H48B H 0.4385 0.6518 0.2591 0.044 Uiso 1 1 calc R . .
C49 C 0.5709(3) 0.7056(3) 0.3530(2) 0.0433(9) Uani 1 1 d . B .
H49A H 0.5720 0.7221 0.4045 0.052 Uiso 1 1 calc R . .
H49B H 0.6237 0.6458 0.3512 0.052 Uiso 1 1 calc R . .
C50 C 0.6255(3) 0.7955(3) 0.3259(3) 0.0470(10) Uani 1 1 d . . .
H50A H 0.6337 0.7765 0.2764 0.056 Uiso 1 1 calc R B .
H50B H 0.7104 0.8140 0.3582 0.056 Uiso 1 1 calc R . .
C51 C 0.5439(4) 0.8880(3) 0.3234(3) 0.0553(11) Uani 1 1 d . B .
H51A H 0.5795 0.9448 0.3020 0.066 Uiso 1 1 calc R . .
H51B H 0.5441 0.9122 0.3737 0.066 Uiso 1 1 calc R . .
C301 C 0.1377(8) 0.9481(6) 0.4017(4) 0.0451(18) Uani 0.50 1 d P . .
H30C H 0.1547 1.0195 0.3926 0.068 Uiso 0.50 1 calc PR . .
H30D H 0.0930 0.9097 0.3557 0.068 Uiso 0.50 1 calc PR . .
H30E H 0.2170 0.9159 0.4225 0.068 Uiso 0.50 1 calc PR . .
C302 C 1.0634(4) -0.0534(3) 0.4508(2) 0.0465(9) Uani 1 1 d . . .
H302 H 1.0425 -0.1269 0.4572 0.056 Uiso 1 1 calc R . .
C303 C 0.9409(4) 0.0000(3) 0.4214(2) 0.0493(10) Uani 1 1 d . . .
H30F H 0.9599 0.0712 0.4109 0.059 Uiso 1 1 calc R . .
H30G H 0.8920 -0.0374 0.3752 0.059 Uiso 1 1 calc R . .
C304 C 1.1363(3) -0.0028(3) 0.5240(2) 0.0456(9) Uani 1 1 d . . .
H30H H 1.1631 0.0684 0.5179 0.055 Uiso 1 1 calc R . .
H30I H 1.2126 -0.0412 0.5432 0.055 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'
N N 0.0061 0.0033 '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'
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
N1 Fe P 94.35(7) . .
N1 Fe Si 177.79(7) . .
P Fe Si 83.46(3) . .
N1 Fe S2 96.58(7) . .
P Fe S2 151.56(3) . .
Si Fe S2 85.51(3) . .
N1 Fe S1 93.01(7) . .
P Fe S1 102.46(3) . .
Si Fe S1 87.19(3) . .
S2 Fe S1 103.08(3) . .
C18 S2 C35 100.81(11) . .
C18 S2 Fe 109.59(9) . .
C35 S2 Fe 111.83(8) . .
C12 S1 C25 103.46(11) . .
C12 S1 Fe 108.62(9) . .
C25 S1 Fe 117.47(8) . .
C6 P C19 102.35(12) . .
C6 P C22 104.62(12) . .
C19 P C22 101.29(13) . .
C6 P Fe 112.31(9) . .
C19 P Fe 123.17(9) . .
C22 P Fe 111.11(9) . .
C13 Si C1 117.00(12) . .
C13 Si C7 103.25(11) . .
C1 Si C7 105.60(11) . .
C13 Si Fe 110.95(8) . .
C1 Si Fe 111.03(9) . .
C7 Si Fe 108.25(9) . .
N2 N1 Fe 177.6(2) . .
C25 C31 C32 109.2(2) . .
C30 C25 C26 109.4(2) . .
C30 C25 C31 110.5(2) . .
C26 C25 C31 109.2(2) . .
C30 C25 S1 112.33(17) . .
C26 C25 S1 109.91(18) . .
C31 C25 S1 105.43(16) . .
C25 C30 C29 108.8(2) . .
C1 C6 C5 120.3(2) . .
C1 C6 P 116.04(19) . .
C5 C6 P 123.6(2) . .
C18 C13 C14 117.3(2) . .
C18 C13 Si 114.27(19) . .
C14 C13 Si 127.2(2) . .
C8 C7 C12 117.8(2) . .
C8 C7 Si 125.1(2) . .
C12 C7 Si 117.03(19) . .
C34 C32 C33 109.9(2) . .
C34 C32 C31 109.5(2) . .
C33 C32 C31 108.7(2) . .
C28 C27 C34 109.9(2) . .
C28 C27 C26 109.7(2) . .
C34 C27 C26 109.2(2) . .
C36 C35 C41 110.5(2) . .
C36 C35 C40 109.0(2) . .
C41 C35 C40 109.1(2) . .
C36 C35 S2 112.80(17) . .
C41 C35 S2 106.43(17) . .
C40 C35 S2 108.91(17) . .
C35 C36 C37 108.9(2) . .
C13 C18 C17 121.8(2) . .
C13 C18 S2 118.43(19) . .
C17 C18 S2 119.7(2) . .
C2 C1 C6 118.9(2) . .
C2 C1 Si 128.9(2) . .
C6 C1 Si 112.01(19) . .
C11 C12 C7 121.0(2) . .
C11 C12 S1 120.8(2) . .
C7 C12 S1 118.03(19) . .
C42 C44 C37 109.7(2) . .
C39 C40 C35 109.5(2) . .
C35 C41 C42 109.6(2) . .
C8 C9 C10 119.6(2) . .
C20 C19 C21 110.8(2) . .
C20 C19 P 113.1(2) . .
C21 C19 P 109.73(19) . .
C23 C22 C24 108.1(3) . .
C23 C22 P 118.5(2) . .
C24 C22 P 112.1(2) . .
C11 C10 C9 120.0(3) . .
C10 C11 C12 119.9(3) . .
C40 C39 C43 109.7(2) . .
C40 C39 C38 109.3(2) . .
C43 C39 C38 109.4(2) . .
C28 C29 C33 109.1(2) . .
C28 C29 C30 109.4(2) . .
C33 C29 C30 109.7(2) . .
C1 C2 C3 120.7(3) . .
C4 C3 C2 119.9(3) . .
C16 C17 C18 119.2(3) . .
C15 C14 C13 121.3(3) . .
C44 C42 C43 109.9(2) . .
C44 C42 C41 109.2(2) . .
C43 C42 C41 109.2(2) . .
C4 C5 C6 119.7(3) . .
C27 C28 C29 109.6(2) . .
C38 C37 C44 109.1(2) . .
C38 C37 C36 109.6(2) . .
C44 C37 C36 109.9(2) . .
C32 C34 C27 109.4(2) . .
C39 C43 C42 109.1(2) . .
C25 C26 C27 109.0(2) . .
C15 C16 C17 120.1(3) . .
C9 C8 C7 121.6(3) . .
C37 C38 C39 109.6(2) . .
C32 C33 C29 110.2(2) . .
C16 C15 C14 120.2(3) . .
C3 C4 C5 120.4(3) . .
C104 C102 C101 132.4(18) . .
C104 C102 C103 116.7(16) . 2_765
C101 C102 C103 111(2) . 2_765
C104 C103 C102 115.8(18) 1_565 2_765
C102 C104 C103 119.6(14) . 1_545
C204 C202 C201 129.1(17) . .
C204 C202 C203 121.9(14) . 2_765
C201 C202 C203 107.4(15) . 2_765
C202 C203 C204 117.0(14) 2_765 1_565
C202 C204 C203 117.3(11) . 1_545
C45 C46 C47 117.4(10) . .
C45 C46 C51 118.6(12) . .
C47 C46 C51 109.6(4) . .
C45 C46 C45B 28.1(15) . .
C47 C46 C45B 104.5(14) . .
C51 C46 C45B 105.2(9) . .
C48 C47 C46 113.2(3) . .
C49 C48 C47 110.8(3) . .
C50 C49 C48 112.4(3) . .
C49 C50 C51 111.3(3) . .
C50 C51 C46 111.5(3) . .
C301 C302 C304 109.7(5) 1_645 .
C301 C302 C303 110.9(4) 1_645 .
C304 C302 C303 110.9(3) . .
C304 C303 C302 110.8(3) 2_756 .
C302 C304 C303 111.9(3) . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe N1 1.828(2) .
Fe P 2.1850(7) .
Fe Si 2.2157(8) .
Fe S2 2.2888(7) .
Fe S1 2.3002(7) .
S2 C18 1.807(3) .
S2 C35 1.886(3) .
S1 C12 1.805(3) .
S1 C25 1.876(3) .
P C6 1.844(3) .
P C19 1.859(3) .
P C22 1.881(3) .
Si C13 1.887(3) .
Si C1 1.888(3) .
Si C7 1.900(3) .
N1 N2 1.116(3) .
C31 C25 1.540(3) .
C31 C32 1.540(4) .
C25 C30 1.535(4) .
C25 C26 1.540(4) .
C30 C29 1.539(4) .
C6 C1 1.403(4) .
C6 C5 1.406(4) .
C13 C18 1.398(4) .
C13 C14 1.406(4) .
C7 C8 1.397(4) .
C7 C12 1.401(4) .
C32 C34 1.528(4) .
C32 C33 1.529(4) .
C27 C28 1.528(4) .
C27 C34 1.536(4) .
C27 C26 1.543(4) .
C35 C36 1.530(4) .
C35 C41 1.532(4) .
C35 C40 1.539(4) .
C36 C37 1.540(4) .
C18 C17 1.400(4) .
C1 C2 1.400(4) .
C12 C11 1.401(4) .
C44 C42 1.529(4) .
C44 C37 1.534(4) .
C40 C39 1.533(4) .
C41 C42 1.537(4) .
C9 C8 1.392(4) .
C9 C10 1.394(4) .
C19 C20 1.526(4) .
C19 C21 1.535(4) .
C22 C23 1.521(4) .
C22 C24 1.524(4) .
C10 C11 1.386(4) .
C39 C43 1.536(4) .
C39 C38 1.537(4) .
C29 C28 1.533(4) .
C29 C33 1.535(4) .
C2 C3 1.400(4) .
C3 C4 1.386(4) .
C17 C16 1.389(4) .
C14 C15 1.387(4) .
C42 C43 1.537(4) .
C5 C4 1.395(4) .
C37 C38 1.530(4) .
C16 C15 1.386(4) .
C101 C102 1.339(18) .
C102 C104 1.269(12) .
C102 C103 1.66(3) 2_765
C103 C104 1.45(3) 1_565
C103 C102 1.66(3) 2_765
C104 C103 1.45(3) 1_545
C201 C202 1.334(17) .
C202 C204 1.287(11) .
C202 C203 1.45(2) 2_765
C203 C202 1.45(2) 2_765
C203 C204 1.70(3) 1_565
C204 C203 1.70(3) 1_545
C45 C46 1.500(17) .
C45B C46 1.64(3) .
C46 C47 1.513(5) .
C46 C51 1.539(6) .
C47 C48 1.505(5) .
C48 C49 1.502(5) .
C49 C50 1.487(5) .
C50 C51 1.522(5) .
C301 C302 1.406(8) 1_465
C302 C301 1.406(8) 1_645
C302 C304 1.512(6) .
C302 C303 1.528(5) .
C303 C304 1.516(6) 2_756
C304 C303 1.516(6) 2_756
