#------------------------------------------------------------------------------
#$Date: 2016-04-04 14:34:06 +0300 (Mon, 04 Apr 2016) $
#$Revision: 181427 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/49/4124951.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_4124951
loop_
_publ_author_name
'Rittle, Jonathan'
'Peters, Jonas C.'
_publ_section_title
;
 An Fe-N2 Complex That Generates Hydrazine and Ammonia via Fe═NNH2:
 Demonstrating a Hybrid Distal-to-Alternating Pathway for N2 Reduction.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4243
_journal_paper_doi               10.1021/jacs.6b01230
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C45.5 H67.35 F3 Fe N2 O5 P3 S Si'
_chemical_formula_weight         988.27
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 108.726(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.371(3)
_cell_length_b                   12.5437(11)
_cell_length_c                   31.967(3)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.40
_cell_volume                     10394.4(18)
_computing_cell_refinement       'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker-AXS, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker KAPPA APEXII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            111268
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         2.396
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick, 2014)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       block
_exptl_crystal_F_000             4179
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.7183
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         10622
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0503P)²+24.4091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8762
_reflns_number_total             10622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b01230_si_002.cif
_cod_data_source_block           p15123_a
_cod_depositor_comments
'Adding full bibliography for 4124949--4124953.cif.'
_cod_original_cell_volume        10394.2(16)
_cod_original_formula_sum        'C45.50 H67.35 F3 Fe N2 O5 P3 S Si'
_cod_database_code               4124951
_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.
;
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.67657(2) 0.51749(3) 0.61312(2) 0.01355(9) Uani 1 1 d . . . . .
P1 P 0.60279(2) 0.61809(5) 0.60779(2) 0.01596(13) Uani 1 1 d . . . . .
P2 P 0.73473(2) 0.52410(5) 0.68102(2) 0.01452(13) Uani 1 1 d . . . . .
S S 0.67708(2) 0.64515(5) 0.42824(2) 0.02276(14) Uani 1 1 d . . . . .
P3 P 0.67753(2) 0.35857(5) 0.57908(2) 0.01804(13) Uani 1 1 d . . . . .
Si Si 0.63562(2) 0.40969(5) 0.65169(2) 0.01558(14) Uani 1 1 d . . . . .
F1 F 0.75610(6) 0.61388(13) 0.40038(5) 0.0349(4) Uani 1 1 d . . . . .
F2 F 0.77100(6) 0.57701(15) 0.46918(5) 0.0403(4) Uani 1 1 d . . . . .
O1 O 0.64449(7) 0.63530(17) 0.38332(6) 0.0355(5) Uani 1 1 d . . . . .
O2 O 0.65986(7) 0.58759(16) 0.46029(5) 0.0292(4) Uani 1 1 d . . . . .
F3 F 0.72481(7) 0.47061(13) 0.41906(6) 0.0474(5) Uani 1 1 d . . . . .
O3 O 0.69602(7) 0.75115(15) 0.44218(6) 0.0304(4) Uani 1 1 d . . . . .
N1 N 0.69777(7) 0.58930(15) 0.57854(6) 0.0172(4) Uani 1 1 d . . . . .
N2 N 0.71071(9) 0.64064(17) 0.54938(7) 0.0224(4) Uani 1 1 d . . . . .
H2A H 0.6910(13) 0.630(3) 0.5200(12) 0.049(10) Uiso 1 1 d . . . . .
H2B H 0.7404(11) 0.674(2) 0.5558(9) 0.026(7) Uiso 1 1 d . . . . .
C00F C 0.76929(9) 0.65379(18) 0.69237(7) 0.0179(5) Uani 1 1 d . . . . .
H00F H 0.7896 0.6556 0.7245 0.021 Uiso 1 1 calc R U . . .
C00G C 0.77224(9) 0.31452(19) 0.70100(8) 0.0210(5) Uani 1 1 d . . . . .
H00A H 0.7578 0.3098 0.7253 0.032 Uiso 1 1 calc R U . . .
H00B H 0.8016 0.2658 0.7066 0.032 Uiso 1 1 calc R U . . .
H00C H 0.7458 0.2948 0.6732 0.032 Uiso 1 1 calc R U . . .
C00H C 0.73237(9) 0.74853(19) 0.68286(8) 0.0216(5) Uani 1 1 d . . . . .
H00D H 0.7126 0.7502 0.6513 0.032 Uiso 1 1 calc R U . . .
H00E H 0.7521 0.8147 0.6911 0.032 Uiso 1 1 calc R U . . .
H00G H 0.7087 0.7415 0.7001 0.032 Uiso 1 1 calc R U . . .
C00I C 0.72706(9) 0.54253(18) 0.76857(7) 0.0188(5) Uani 1 1 d . . . . .
H00I H 0.7574 0.5849 0.7769 0.023 Uiso 1 1 calc R U . . .
C00J C 0.70192(10) 0.51949(19) 0.79903(7) 0.0213(5) Uani 1 1 d . . . . .
H00J H 0.7147 0.5480 0.8281 0.026 Uiso 1 1 calc R U . . .
C00K C 0.56422(9) 0.43865(19) 0.63367(7) 0.0185(5) Uani 1 1 d . . . . .
C00L C 0.56898(9) 0.6197(2) 0.51389(8) 0.0224(5) Uani 1 1 d . . . . .
H00H H 0.6026 0.5956 0.5128 0.034 Uiso 1 1 calc R U . . .
H00K H 0.5513 0.6602 0.4871 0.034 Uiso 1 1 calc R U . . .
H00L H 0.5480 0.5578 0.5159 0.034 Uiso 1 1 calc R U . . .
C00M C 0.79021(9) 0.42881(19) 0.69765(7) 0.0184(5) Uani 1 1 d . . . . .
H00M H 0.8067 0.4298 0.6739 0.022 Uiso 1 1 calc R U . . .
C00N C 0.83212(10) 0.4567(2) 0.74124(8) 0.0258(6) Uani 1 1 d . . . . .
H00N H 0.8177 0.4522 0.7656 0.039 Uiso 1 1 calc R U . . .
H00O H 0.8446 0.5293 0.7395 0.039 Uiso 1 1 calc R U . . .
H00P H 0.8609 0.4064 0.7465 0.039 Uiso 1 1 calc R U . . .
C00O C 0.64258(9) 0.26309(19) 0.64087(7) 0.0189(5) Uani 1 1 d . . . . .
C00P C 0.66278(9) 0.43930(18) 0.71290(7) 0.0173(5) Uani 1 1 d . . . . .
C00Q C 0.70728(9) 0.50274(17) 0.72550(7) 0.0156(4) Uani 1 1 d . . . . .
C00R C 0.59918(9) 0.72702(19) 0.64757(8) 0.0207(5) Uani 1 1 d . . . . .
H00R H 0.6289 0.7762 0.6507 0.025 Uiso 1 1 calc R U . . .
C00S C 0.57679(9) 0.69100(19) 0.55439(7) 0.0194(5) Uani 1 1 d . . . . .
H00S H 0.5419 0.7178 0.5529 0.023 Uiso 1 1 calc R U . . .
C00T C 0.54920(9) 0.53365(18) 0.61018(7) 0.0181(5) Uani 1 1 d . . . . .
C00U C 0.66360(9) 0.24098(19) 0.60733(7) 0.0197(5) Uani 1 1 d . . . . .
C00V C 0.80748(9) 0.6637(2) 0.66655(8) 0.0238(5) Uani 1 1 d . . . . .
H00Q H 0.8343 0.6090 0.6767 0.036 Uiso 1 1 calc R U . . .
H00T H 0.8235 0.7345 0.6715 0.036 Uiso 1 1 calc R U . . .
H00U H 0.7892 0.6540 0.6350 0.036 Uiso 1 1 calc R U . . .
C00W C 0.60531(10) 0.6822(2) 0.69342(8) 0.0244(5) Uani 1 1 d . . . . .
H00V H 0.5767 0.6335 0.6916 0.037 Uiso 1 1 calc R U . . .
H00W H 0.6051 0.7409 0.7136 0.037 Uiso 1 1 calc R U . . .
H00X H 0.6381 0.6435 0.7044 0.037 Uiso 1 1 calc R U . . .
C00X C 0.63922(9) 0.41452(19) 0.74462(8) 0.0211(5) Uani 1 1 d . . . . .
H00Y H 0.6098 0.3694 0.7369 0.025 Uiso 1 1 calc R U . . .
C00Y C 0.78200(10) 0.2837(2) 0.59906(8) 0.0268(6) Uani 1 1 d . . . . .
H00Z H 0.7965 0.3465 0.6170 0.040 Uiso 1 1 calc R U . . .
H H 0.8075 0.2544 0.5865 0.040 Uiso 1 1 calc R U . . .
HA H 0.7732 0.2297 0.6176 0.040 Uiso 1 1 calc R U . . .
C00Z C 0.62434(10) 0.3536(2) 0.52453(8) 0.0269(6) Uani 1 1 d . . . . .
H00 H 0.6233 0.4249 0.5103 0.032 Uiso 1 1 calc R U . . .
C010 C 0.49698(9) 0.5598(2) 0.59233(8) 0.0222(5) Uani 1 1 d . . . . .
H010 H 0.4870 0.6238 0.5759 0.027 Uiso 1 1 calc R U . . .
C011 C 0.65844(10) 0.45529(19) 0.78733(8) 0.0222(5) Uani 1 1 d . . . . .
H011 H 0.6417 0.4391 0.8084 0.027 Uiso 1 1 calc R U . . .
C012 C 0.62783(10) 0.1779(2) 0.66273(8) 0.0252(5) Uani 1 1 d . . . . .
H012 H 0.6135 0.1917 0.6856 0.030 Uiso 1 1 calc R U . . .
C013 C 0.57223(10) 0.3379(2) 0.53198(8) 0.0305(6) Uani 1 1 d . . . . .
H01A H 0.5704 0.2657 0.5431 0.046 Uiso 1 1 calc R U . . .
H01B H 0.5443 0.3478 0.5040 0.046 Uiso 1 1 calc R U . . .
H01C H 0.5686 0.3901 0.5536 0.046 Uiso 1 1 calc R U . . .
C014 C 0.45971(10) 0.4921(2) 0.59855(8) 0.0275(6) Uani 1 1 d . . . . .
H014 H 0.4242 0.5097 0.5863 0.033 Uiso 1 1 calc R U . . .
C015 C 0.54975(10) 0.7951(2) 0.63302(9) 0.0294(6) Uani 1 1 d . . . . .
H01D H 0.5463 0.8289 0.6046 0.044 Uiso 1 1 calc R U . . .
H01E H 0.5518 0.8503 0.6552 0.044 Uiso 1 1 calc R U . . .
H01F H 0.5197 0.7495 0.6300 0.044 Uiso 1 1 calc R U . . .
C016 C 0.73355(10) 0.3155(2) 0.56180(8) 0.0239(5) Uani 1 1 d . . . . .
H016 H 0.7221 0.2507 0.5430 0.029 Uiso 1 1 calc R U . . .
C017 C 0.67069(10) 0.1356(2) 0.59623(9) 0.0258(6) Uani 1 1 d . . . . .
H017 H 0.6853 0.1208 0.5736 0.031 Uiso 1 1 calc R U . . .
C018 C 0.63419(10) 0.0734(2) 0.65085(9) 0.0286(6) Uani 1 1 d . . . . .
H018 H 0.6233 0.0160 0.6651 0.034 Uiso 1 1 calc R U . . .
C019 C 0.52622(10) 0.3719(2) 0.63985(8) 0.0267(6) Uani 1 1 d . . . . .
H019 H 0.5359 0.3075 0.6560 0.032 Uiso 1 1 calc R U . . .
C01A C 0.73526(10) 0.5732(2) 0.42948(8) 0.0278(6) Uani 1 1 d . . . . .
C01B C 0.47433(10) 0.3990(2) 0.62250(9) 0.0296(6) Uani 1 1 d . . . . .
H01G H 0.4488 0.3534 0.6271 0.036 Uiso 1 1 calc R U . . .
C01C C 0.65617(10) 0.0527(2) 0.61842(9) 0.0309(6) Uani 1 1 d . . . . .
H01H H 0.6614 -0.0190 0.6112 0.037 Uiso 1 1 calc R U . . .
C01D C 0.60956(10) 0.7897(2) 0.55313(9) 0.0274(6) Uani 1 1 d . . . . .
H01I H 0.6067 0.8415 0.5752 0.041 Uiso 1 1 calc R U . . .
H01J H 0.5972 0.8220 0.5237 0.041 Uiso 1 1 calc R U . . .
H01K H 0.6457 0.7684 0.5597 0.041 Uiso 1 1 calc R U . . .
C01E C 0.62989(13) 0.2692(3) 0.49125(9) 0.0464(9) Uani 1 1 d . . . . .
H01L H 0.6610 0.2839 0.4834 0.070 Uiso 1 1 calc R U . . .
H01M H 0.5996 0.2719 0.4646 0.070 Uiso 1 1 calc R U . . .
H01N H 0.6325 0.1982 0.5046 0.070 Uiso 1 1 calc R U . . .
C01F C 0.74689(13) 0.3997(2) 0.53253(10) 0.0411(8) Uani 1 1 d . . . . .
H01O H 0.7152 0.4241 0.5101 0.062 Uiso 1 1 calc R U . . .
H01P H 0.7701 0.3686 0.5180 0.062 Uiso 1 1 calc R U . . .
H01Q H 0.7639 0.4603 0.5507 0.062 Uiso 1 1 calc R U . . .
C01G C 0.46111(15) 0.6398(4) 0.71572(13) 0.0658(11) Uani 1 1 d . . . . .
H01R H 0.4434 0.5921 0.7309 0.079 Uiso 1 1 calc R U . . .
H01S H 0.4797 0.5941 0.7006 0.079 Uiso 1 1 calc R U . . .
C01H C 0.5000 0.7056(5) 0.7500 0.0616(15) Uani 1 2 d S T P . .
H01T H 0.4815 0.7521 0.7649 0.074 Uiso 0.5 1 calc R U P . .
H01U H 0.5185 0.7521 0.7351 0.074 Uiso 0.5 1 calc R U P . .
C01J C 0.41987(19) 0.7049(5) 0.68040(18) 0.109(2) Uani 1 1 d . . . . .
H01V H 0.3987 0.7447 0.6946 0.163 Uiso 1 1 calc R U . . .
H01W H 0.3979 0.6563 0.6583 0.163 Uiso 1 1 calc R U . . .
H01X H 0.4369 0.7548 0.6660 0.163 Uiso 1 1 calc R U . . .
C8 C 0.5022(5) 0.0526(12) 0.5385(5) 0.136(8) Uani 0.426(5) 1 d D . P A 1
H8A H 0.5355 0.0141 0.5464 0.163 Uiso 0.426(5) 1 calc R U P A 1
H8B H 0.4978 0.0956 0.5116 0.163 Uiso 0.426(5) 1 calc R U P A 1
C9 C 0.4606(8) -0.0175(12) 0.5333(5) 0.240(17) Uani 0.426(5) 1 d D . P A 1
H9A H 0.4707 -0.0915 0.5290 0.288 Uiso 0.426(5) 1 calc R U P A 1
H9B H 0.4308 0.0033 0.5075 0.288 Uiso 0.426(5) 1 calc R U P A 1
C13 C 0.4483(7) -0.0088(12) 0.5728(7) 0.208(12) Uani 0.426(5) 1 d D U P A 1
H13A H 0.4450 -0.0801 0.5848 0.250 Uiso 0.426(5) 1 calc R U P A 1
H13B H 0.4752 0.0319 0.5953 0.250 Uiso 0.426(5) 1 calc R U P A 1
O4 O 0.4988(3) 0.1099(8) 0.5705(4) 0.104(3) Uani 0.426(5) 1 d D . P A 1
C11 C 0.4526(5) 0.1064(9) 0.5809(3) 0.134(6) Uani 0.574(5) 1 d D . P A .
O5 O 0.4667(3) 0.0833(8) 0.6247(3) 0.151(4) Uani 0.574(5) 1 d D . P A 2
C7 C 0.4213(5) 0.0580(16) 0.6334(5) 0.208(9) Uani 0.574(5) 1 d D . P A 2
H7A H 0.4291 0.0139 0.6605 0.250 Uiso 0.574(5) 1 calc R U P A 2
H7B H 0.4037 0.1238 0.6379 0.250 Uiso 0.574(5) 1 calc R U P A 2
C6 C 0.3917(4) 0.0044(11) 0.5989(4) 0.131(5) Uani 0.574(5) 1 d D . P A 2
H6A H 0.3549 0.0239 0.5925 0.157 Uiso 0.574(5) 1 calc R U P A 2
H6B H 0.3955 -0.0734 0.6041 0.157 Uiso 0.574(5) 1 calc R U P A 2
C10 C 0.4099(4) 0.0355(10) 0.5628(3) 0.203(5) Uani 1 1 d D U . . .
C1 C 0.5000 0.3321(6) 0.7500 0.0768(19) Uani 1 2 d S T P . .
O6 O 0.5333(2) 0.1654(5) 0.7330(2) 0.180(3) Uani 1 1 d . . . . .
C5 C 0.4815(6) 0.2295(8) 0.7323(3) 0.118(7) Uani 0.5 1 d . . P B .
H5 H 0.4827 0.2008 0.7035 0.142 Uiso 0.5 1 calc R U P . .
C14A C 0.5241(4) 0.0397(9) 0.7614(7) 0.146(8) Uani 0.60(2) 1 d . . P B 1
C14B C 0.5230(5) 0.0630(12) 0.7232(6) 0.085(6) Uani 0.40(2) 1 d . . P B -1
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'
F F 0.0171 0.0103 '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 P2 109.37(7) . .
N1 Fe P3 95.53(7) . .
P2 Fe P3 112.42(2) . .
N1 Fe P1 97.83(7) . .
P2 Fe P1 112.21(2) . .
P3 Fe P1 125.43(3) . .
N1 Fe Si 170.82(7) . .
P2 Fe Si 79.80(2) . .
P3 Fe Si 80.03(2) . .
P1 Fe Si 78.58(2) . .
C00T P1 C00S 104.27(11) . .
C00T P1 C00R 100.05(11) . .
C00S P1 C00R 100.04(11) . .
C00T P1 Fe 111.67(8) . .
C00S P1 Fe 113.44(8) . .
C00R P1 Fe 124.81(8) . .
C00Q P2 C00F 106.68(10) . .
C00Q P2 C00M 100.61(10) . .
C00F P2 C00M 100.84(11) . .
C00Q P2 Fe 113.94(8) . .
C00F P2 Fe 112.32(7) . .
C00M P2 Fe 120.69(7) . .
O1 S O3 115.78(12) . .
O1 S O2 115.23(11) . .
O3 S O2 113.97(11) . .
O1 S C01A 103.78(12) . .
O3 S C01A 102.99(12) . .
O2 S C01A 102.62(12) . .
C00U P3 C016 103.48(11) . .
C00U P3 C00Z 102.05(12) . .
C016 P3 C00Z 100.41(11) . .
C00U P3 Fe 115.70(8) . .
C016 P3 Fe 122.09(9) . .
C00Z P3 Fe 110.38(8) . .
C00K Si C00O 106.65(10) . .
C00K Si C00P 107.59(10) . .
C00O Si C00P 110.51(10) . .
C00K Si Fe 110.60(8) . .
C00O Si Fe 111.80(8) . .
C00P Si Fe 109.58(8) . .
N2 N1 Fe 174.97(18) . .
C00H C00F C00V 110.64(19) . .
C00H C00F P2 112.33(16) . .
C00V C00F P2 111.03(16) . .
C00J C00I C00Q 119.5(2) . .
C011 C00J C00I 120.4(2) . .
C019 C00K C00T 118.9(2) . .
C019 C00K Si 125.89(19) . .
C00T C00K Si 115.15(17) . .
C00G C00M C00N 108.25(19) . .
C00G C00M P2 111.63(16) . .
C00N C00M P2 114.49(17) . .
C00U C00O C012 119.0(2) . .
C00U C00O Si 115.06(17) . .
C012 C00O Si 125.89(19) . .
C00X C00P C00Q 118.5(2) . .
C00X C00P Si 125.84(18) . .
C00Q C00P Si 115.16(16) . .
C00I C00Q C00P 120.7(2) . .
C00I C00Q P2 125.93(18) . .
C00P C00Q P2 113.32(16) . .
C00W C00R C015 108.0(2) . .
C00W C00R P1 111.47(17) . .
C015 C00R P1 115.36(16) . .
C00L C00S C01D 111.9(2) . .
C00L C00S P1 113.34(16) . .
C01D C00S P1 111.38(16) . .
C010 C00T C00K 120.3(2) . .
C010 C00T P1 125.13(19) . .
C00K C00T P1 114.47(17) . .
C00O C00U C017 120.5(2) . .
C00O C00U P3 114.85(17) . .
C017 C00U P3 124.64(19) . .
C011 C00X C00P 120.8(2) . .
C013 C00Z C01E 108.8(2) . .
C013 C00Z P3 110.02(17) . .
C01E C00Z P3 116.37(18) . .
C014 C010 C00T 120.0(2) . .
C00J C011 C00X 120.0(2) . .
C018 C012 C00O 120.0(2) . .
C01B C014 C010 120.0(2) . .
C00Y C016 C01F 109.9(2) . .
C00Y C016 P3 115.81(17) . .
C01F C016 P3 111.12(18) . .
C01C C017 C00U 119.5(2) . .
C01C C018 C012 120.4(2) . .
C01B C019 C00K 120.5(2) . .
F2 C01A F3 107.7(2) . .
F2 C01A F1 107.6(2) . .
F3 C01A F1 107.4(2) . .
F2 C01A S 111.92(18) . .
F3 C01A S 110.86(19) . .
F1 C01A S 111.18(18) . .
C014 C01B C019 120.3(2) . .
C018 C01C C017 120.6(2) . .
C01H C01G C01J 114.9(4) . .
C01G C01H C01G 113.5(5) . 2_656
O4 C8 C9 100.5(10) . .
C8 C9 C13 105.2(10) . .
C8 C9 C10 112.9(10) . .
C13 C9 C10 33.0(10) . .
C10 C13 C9 105(2) . .
C10 C13 C11 65.4(8) . .
C9 C13 C11 102.0(10) . .
C8 O4 C11 118.4(9) . .
O5 C11 C10 102.0(7) . .
O4 C11 C10 126.9(10) . .
O4 C11 C13 90.8(9) . .
C10 C11 C13 46.3(8) . .
C11 O5 C7 106.2(10) . .
C6 C7 O5 107.1(9) . .
C7 C6 C10 104.6(8) . .
C13 C10 C11 68.3(8) . .
C11 C10 C6 106.8(7) . .
C13 C10 C9 42.4(12) . .
C11 C10 C9 78.5(8) . .
C5 C1 C5 51.9(12) 2_656 .
C14B O6 C5 126.6(9) . 2_656
C14B O6 C5 111.0(8) . .
C5 O6 C5 46.8(10) 2_656 .
C14B O6 C14A 41.6(8) . .
C5 O6 C14A 89.0(7) 2_656 .
C5 O6 C14A 99.9(6) . .
C5 C5 C1 64.0(6) 2_656 .
C5 C5 O6 70.7(7) 2_656 2_656
C1 C5 O6 109.2(6) . 2_656
C5 C5 O6 62.5(11) 2_656 .
C1 C5 O6 104.1(10) . .
O6 C5 O6 99.3(8) 2_656 .
C14B C14A C14A 75(2) . 2_656
C14B C14A O6 45.0(8) . .
C14A C14A O6 89.8(13) 2_656 .
C14A C14B O6 93.3(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe N1 1.6677(19) .
Fe P2 2.2438(6) .
Fe P3 2.2752(7) .
Fe P1 2.3408(7) .
Fe Si 2.3437(7) .
P1 C00T 1.830(2) .
P1 C00S 1.865(2) .
P1 C00R 1.891(2) .
P2 C00Q 1.829(2) .
P2 C00F 1.858(2) .
P2 C00M 1.871(2) .
S O1 1.4320(18) .
S O3 1.4446(19) .
S O2 1.4502(18) .
S C01A 1.819(3) .
P3 C00U 1.832(2) .
P3 C016 1.869(3) .
P3 C00Z 1.880(2) .
Si C00K 1.887(2) .
Si C00O 1.892(2) .
Si C00P 1.893(2) .
F1 C01A 1.338(3) .
F2 C01A 1.331(3) .
F3 C01A 1.337(3) .
N1 N2 1.273(3) .
C00F C00H 1.526(3) .
C00F C00V 1.531(3) .
C00G C00M 1.531(3) .
C00I C00J 1.391(3) .
C00I C00Q 1.400(3) .
C00J C011 1.385(4) .
C00K C019 1.398(3) .
C00K C00T 1.398(3) .
C00L C00S 1.531(3) .
C00M C00N 1.534(3) .
C00O C00U 1.398(3) .
C00O C012 1.405(3) .
C00P C00X 1.400(3) .
C00P C00Q 1.401(3) .
C00R C00W 1.528(3) .
C00R C015 1.540(3) .
C00S C01D 1.537(3) .
C00T C010 1.397(3) .
C00U C017 1.399(3) .
C00X C011 1.393(3) .
C00Y C016 1.524(3) .
C00Z C013 1.532(4) .
C00Z C01E 1.542(4) .
C010 C014 1.390(4) .
C012 C018 1.391(4) .
C014 C01B 1.383(4) .
C016 C01F 1.531(4) .
C017 C01C 1.386(4) .
C018 C01C 1.380(4) .
C019 C01B 1.391(4) .
C01G C01H 1.506(5) .
C01G C01J 1.548(6) .
C01H C01G 1.506(5) 2_656
C8 O4 1.278(13) .
C8 C9 1.406(13) .
C9 C13 1.412(15) .
C9 C10 2.03(2) .
C13 C10 1.141(18) .
C13 C11 1.466(14) .
O4 C11 1.408(12) .
C11 O5 1.357(10) .
C11 C10 1.435(11) .
O5 C7 1.393(11) .
C7 C6 1.325(12) .
C6 C10 1.448(11) .
C1 C5 1.432(11) 2_656
C1 C5 1.432(11) .
O6 C14B 1.330(15) .
O6 C5 1.525(10) 2_656
O6 C5 1.624(15) .
O6 C14A 1.877(15) .
C5 C5 1.25(3) 2_656
C5 O6 1.525(10) 2_656
C14A C14B 1.25(2) .
C14A C14A 1.29(3) 2_656
