#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:42:14 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193488 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/55/4125595.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_4125595
loop_
_publ_author_name
'Rittle, Jonathan'
'Peters, Jonas C.'
_publ_section_title
;
 N-H Bond Dissociation Enthalpies and Facile H Atom Transfers for Early
 Intermediates of Fe-N2 and Fe-CN Reductions.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3161
_journal_page_last               3170
_journal_paper_doi               10.1021/jacs.6b12861
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C70.5 H71 B F24 Fe N O P3 Si'
_chemical_formula_weight         1591.94
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                106.503(5)
_cell_angle_beta                 99.988(5)
_cell_angle_gamma                100.240(5)
_cell_formula_units_Z            2
_cell_length_a                   12.6721(16)
_cell_length_b                   16.407(2)
_cell_length_c                   19.169(2)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      2.18
_cell_volume                     3653.0(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.966
_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  0.0735
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            126640
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.709
_diffrn_reflns_theta_min         1.681
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick, 2014)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       plate
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   0.7462
_exptl_transmission_factor_min   0.6775
_refine_diff_density_max         1.449
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         23924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0491
_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)+(0.0658P)²+1.1879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16736
_reflns_number_total             23924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b12861_si_001.cif
_cod_data_source_block           a14407
_cod_depositor_comments
'Adding full bibliography for 4125594--4125598.cif.'
_cod_original_cell_volume        3653.1(8)
_cod_original_formula_sum        'C70.50 H71 B F24 Fe N O P3 Si'
_cod_database_code               4125595
_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'
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
Fe1 Fe 0.74517(2) 0.90803(2) 0.14999(2) 0.01358(6) Uani 1 1 d . . . . .
P2 P 0.74163(4) 1.02720(3) 0.26059(3) 0.01562(9) Uani 1 1 d . . . . .
Si3 Si 0.74177(4) 0.83123(3) 0.23926(3) 0.01526(10) Uani 1 1 d . . . . .
P4 P 0.56985(4) 0.79650(3) 0.09166(2) 0.01457(9) Uani 1 1 d . . . . .
P1 P 0.91620(4) 0.85696(3) 0.14841(3) 0.01817(10) Uani 1 1 d . . . . .
C17 C 0.51456(15) 0.76672(12) 0.16549(10) 0.0175(3) Uani 1 1 d . . . . .
C21 C 0.74770(15) 0.97366(12) 0.07515(10) 0.0187(3) Uani 1 1 d . . . . .
C29 C 0.82624(16) 1.13541(12) 0.26771(11) 0.0213(4) Uani 1 1 d . . . . .
H29A H 0.8352 1.1757 0.3196 0.026 Uiso 1 1 calc R U . . .
C32 C 0.90503(15) 0.75915(12) 0.17719(10) 0.0188(3) Uani 1 1 d . . . . .
C33 C 0.40218(16) 0.73544(13) 0.16027(11) 0.0232(4) Uani 1 1 d . . . . .
H33A H 0.3484 0.7315 0.1174 0.028 Uiso 1 1 calc R U . . .
C35 C 0.46324(15) 0.83660(13) 0.03983(10) 0.0198(4) Uani 1 1 d . . . . .
H35A H 0.3911 0.7933 0.0283 0.024 Uiso 1 1 calc R U . . .
C36 C 0.79862(15) 1.00311(12) 0.34456(10) 0.0186(3) Uani 1 1 d . . . . .
N37 N 0.74803(16) 1.01007(12) 0.03321(10) 0.0282(4) Uani 1 1 d . . . . .
C41 C 0.60722(16) 1.05188(12) 0.27573(11) 0.0205(4) Uani 1 1 d . . . . .
H41A H 0.5678 1.0590 0.2287 0.025 Uiso 1 1 calc R U . . .
C44 C 0.56529(15) 0.68750(12) 0.02405(10) 0.0186(3) Uani 1 1 d . . . . .
H44A H 0.6020 0.6984 -0.0157 0.022 Uiso 1 1 calc R U . . .
C46 C 0.83064(16) 0.75037(12) 0.22313(10) 0.0185(3) Uani 1 1 d . . . . .
C49 C 0.79372(15) 0.91442(12) 0.33591(10) 0.0184(3) Uani 1 1 d . . . . .
C50 C 0.93979(17) 0.82648(14) 0.05223(12) 0.0236(4) Uani 1 1 d . . . . .
H50A H 0.9975 0.7921 0.0515 0.028 Uiso 1 1 calc R U . . .
C51 C 0.82083(18) 0.67825(13) 0.24992(11) 0.0243(4) Uani 1 1 d . . . . .
H51A H 0.7716 0.6716 0.2811 0.029 Uiso 1 1 calc R U . . .
C56 C 0.48662(18) 0.84088(14) -0.03517(11) 0.0261(4) Uani 1 1 d . . . . .
H56A H 0.4271 0.8595 -0.0619 0.039 Uiso 1 1 calc R U . . .
H56B H 0.4907 0.7829 -0.0656 0.039 Uiso 1 1 calc R U . . .
H56C H 0.5570 0.8830 -0.0259 0.039 Uiso 1 1 calc R U . . .
C57 C 0.96658(17) 0.69636(13) 0.15814(11) 0.0238(4) Uani 1 1 d . . . . .
H57A H 1.0163 0.7021 0.1270 0.029 Uiso 1 1 calc R U . . .
C58 C 0.59454(15) 0.77401(11) 0.22963(10) 0.0178(3) Uani 1 1 d . . . . .
C59 C 0.83537(18) 0.76776(14) -0.00564(12) 0.0269(4) Uani 1 1 d . . . . .
H59A H 0.8514 0.7503 -0.0552 0.040 Uiso 1 1 calc R U . . .
H59B H 0.7772 0.7999 -0.0066 0.040 Uiso 1 1 calc R U . . .
H59C H 0.8105 0.7154 0.0078 0.040 Uiso 1 1 calc R U . . .
C60 C 0.44687(17) 0.63315(13) -0.01461(11) 0.0251(4) Uani 1 1 d . . . . .
H60A H 0.4489 0.5762 -0.0482 0.038 Uiso 1 1 calc R U . . .
H60B H 0.4087 0.6643 -0.0436 0.038 Uiso 1 1 calc R U . . .
H60C H 0.4074 0.6243 0.0233 0.038 Uiso 1 1 calc R U . . .
C64 C 0.55967(18) 0.74622(14) 0.28645(11) 0.0256(4) Uani 1 1 d . . . . .
H64A H 0.6127 0.7492 0.3293 0.031 Uiso 1 1 calc R U . . .
C65 C 0.53297(17) 0.97630(13) 0.28995(12) 0.0256(4) Uani 1 1 d . . . . .
H65A H 0.4615 0.9897 0.2940 0.038 Uiso 1 1 calc R U . . .
H65B H 0.5684 0.9688 0.3367 0.038 Uiso 1 1 calc R U . . .
H65C H 0.5217 0.9221 0.2483 0.038 Uiso 1 1 calc R U . . .
C67 C 0.83991(17) 1.06727(13) 0.41575(11) 0.0245(4) Uani 1 1 d . . . . .
H67A H 0.8446 1.1273 0.4213 0.029 Uiso 1 1 calc R U . . .
C68 C 1.05142(16) 0.92964(14) 0.20885(12) 0.0258(4) Uani 1 1 d . . . . .
H68A H 1.0591 0.9872 0.1996 0.031 Uiso 1 1 calc R U . . .
C72 C 0.95451(18) 0.62566(13) 0.18502(12) 0.0280(4) Uani 1 1 d . . . . .
H72A H 0.9958 0.5831 0.1718 0.034 Uiso 1 1 calc R U . . .
C73 C 0.86619(19) 0.95406(15) 0.46981(12) 0.0284(4) Uani 1 1 d . . . . .
H73A H 0.8872 0.9372 0.5127 0.034 Uiso 1 1 calc R U . . .
C74 C 0.82815(17) 0.89078(13) 0.39929(11) 0.0245(4) Uani 1 1 d . . . . .
H74A H 0.8255 0.8311 0.3941 0.029 Uiso 1 1 calc R U . . .
C76 C 0.62040(19) 1.13695(14) 0.34010(12) 0.0285(4) Uani 1 1 d . . . . .
H76A H 0.5475 1.1480 0.3431 0.043 Uiso 1 1 calc R U . . .
H76B H 0.6658 1.1859 0.3308 0.043 Uiso 1 1 calc R U . . .
H76C H 0.6563 1.1311 0.3874 0.043 Uiso 1 1 calc R U . . .
C77 C 0.76830(19) 1.17544(13) 0.21304(12) 0.0259(4) Uani 1 1 d . . . . .
H77A H 0.8125 1.2341 0.2209 0.039 Uiso 1 1 calc R U . . .
H77B H 0.6952 1.1794 0.2219 0.039 Uiso 1 1 calc R U . . .
H77C H 0.7602 1.1383 0.1614 0.039 Uiso 1 1 calc R U . . .
C79 C 0.62904(18) 0.63405(13) 0.06176(12) 0.0256(4) Uani 1 1 d . . . . .
H79A H 0.6293 0.5794 0.0241 0.038 Uiso 1 1 calc R U . . .
H79B H 0.5934 0.6206 0.1000 0.038 Uiso 1 1 calc R U . . .
H79C H 0.7052 0.6680 0.0853 0.038 Uiso 1 1 calc R U . . .
C81 C 0.45023(18) 0.92524(14) 0.08696(12) 0.0272(4) Uani 1 1 d . . . . .
H81A H 0.3897 0.9417 0.0592 0.041 Uiso 1 1 calc R U . . .
H81B H 0.5189 0.9698 0.0978 0.041 Uiso 1 1 calc R U . . .
H81C H 0.4338 0.9208 0.1341 0.041 Uiso 1 1 calc R U . . .
C82 C 1.05443(18) 0.94704(15) 0.29222(13) 0.0314(5) Uani 1 1 d . . . . .
H82A H 1.1223 0.9907 0.3225 0.047 Uiso 1 1 calc R U . . .
H82B H 1.0527 0.8925 0.3039 0.047 Uiso 1 1 calc R U . . .
H82C H 0.9903 0.9691 0.3036 0.047 Uiso 1 1 calc R U . . .
C84 C 0.94219(18) 1.13036(15) 0.25642(14) 0.0321(5) Uani 1 1 d . . . . .
H84A H 0.9856 1.1891 0.2637 0.048 Uiso 1 1 calc R U . . .
H84B H 0.9364 1.0922 0.2055 0.048 Uiso 1 1 calc R U . . .
H84C H 0.9787 1.1065 0.2928 0.048 Uiso 1 1 calc R U . . .
C86 C 0.36984(18) 0.71015(15) 0.21855(12) 0.0292(5) Uani 1 1 d . . . . .
H86A H 0.2936 0.6899 0.2156 0.035 Uiso 1 1 calc R U . . .
C87 C 0.88302(19) 0.61671(14) 0.23084(12) 0.0298(5) Uani 1 1 d . . . . .
H87A H 0.8763 0.5686 0.2493 0.036 Uiso 1 1 calc R U . . .
C88 C 0.87360(19) 1.04222(15) 0.47766(12) 0.0289(4) Uani 1 1 d . . . . .
H88A H 0.9019 1.0854 0.5257 0.035 Uiso 1 1 calc R U . . .
C89 C 0.98413(19) 0.90811(16) 0.03144(14) 0.0316(5) Uani 1 1 d . . . . .
H89A H 0.9967 0.8897 -0.0191 0.047 Uiso 1 1 calc R U . . .
H89B H 1.0538 0.9423 0.0673 0.047 Uiso 1 1 calc R U . . .
H89C H 0.9301 0.9441 0.0330 0.047 Uiso 1 1 calc R U . . .
C90 C 0.44772(19) 0.71427(15) 0.28052(12) 0.0312(5) Uani 1 1 d . . . . .
H90A H 0.4249 0.6953 0.3192 0.037 Uiso 1 1 calc R U . . .
C91 C 1.15190(17) 0.89397(16) 0.19081(14) 0.0331(5) Uani 1 1 d . . . . .
H91A H 1.2200 0.9356 0.2232 0.050 Uiso 1 1 calc R U . . .
H91B H 1.1524 0.8861 0.1383 0.050 Uiso 1 1 calc R U . . .
H91C H 1.1470 0.8375 0.1995 0.050 Uiso 1 1 calc R U . . .
F2 F 0.16645(10) 0.59487(8) 0.08018(7) 0.0267(3) Uani 1 1 d . . . . .
F3 F 0.29225(10) 0.52137(9) 0.07789(7) 0.0280(3) Uani 1 1 d . . . . .
F4 F -0.13263(11) 0.20872(8) 0.07144(8) 0.0338(3) Uani 1 1 d . . . . .
F5 F 0.14695(12) 0.47846(9) -0.01329(6) 0.0344(3) Uani 1 1 d . . . . .
F6 F -0.15545(11) 0.49053(9) 0.38775(8) 0.0356(3) Uani 1 1 d . . . . .
F7 F -0.17309(11) 0.28030(10) -0.00260(7) 0.0430(4) Uani 1 1 d . . . . .
C8 C 0.12474(14) 0.42406(11) 0.21794(9) 0.0133(3) Uani 1 1 d . . . . .
F9 F -0.23653(11) 0.35525(9) 0.35967(9) 0.0455(4) Uani 1 1 d . . . . .
C10 C 0.12490(14) 0.45938(11) 0.10195(9) 0.0145(3) Uani 1 1 d . . . . .
F11 F -0.21633(10) 0.30994(10) 0.10497(8) 0.0371(3) Uani 1 1 d . . . . .
C12 C 0.11930(14) 0.39275(11) 0.35024(9) 0.0146(3) Uani 1 1 d . . . . .
C13 C 0.25262(14) 0.53270(11) 0.35381(9) 0.0141(3) Uani 1 1 d . . . . .
C14 C 0.17418(14) 0.47103(11) 0.17602(9) 0.0137(3) Uani 1 1 d . . . . .
H14A H 0.2434 0.5120 0.1991 0.016 Uiso 1 1 calc R U . . .
F15 F -0.17131(13) 0.43551(12) 0.47497(8) 0.0474(4) Uani 1 1 d . . . . .
C16 C 0.02227(14) 0.36510(12) 0.18033(10) 0.0156(3) Uani 1 1 d . . . . .
H16A H -0.0141 0.3316 0.2061 0.019 Uiso 1 1 calc R U . . .
C18 C 0.18235(16) 0.51224(13) 0.06135(10) 0.0202(4) Uani 1 1 d . . . . .
C19 C 0.01851(15) 0.41583(12) 0.35557(10) 0.0163(3) Uani 1 1 d . . . . .
H19A H -0.0086 0.4478 0.3252 0.020 Uiso 1 1 calc R U . . .
C20 C -0.02789(14) 0.35402(12) 0.10647(10) 0.0155(3) Uani 1 1 d . . . . .
C22 C 0.28971(15) 0.37759(12) 0.27915(9) 0.0161(3) Uani 1 1 d . . . . .
C23 C 0.02268(15) 0.40066(12) 0.06584(10) 0.0162(3) Uani 1 1 d . . . . .
H23A H -0.0112 0.3928 0.0154 0.019 Uiso 1 1 calc R U . . .
C24 C 0.09369(16) 0.32379(13) 0.44576(11) 0.0207(4) Uani 1 1 d . . . . .
C25 C 0.34258(15) 0.55064(12) 0.41482(10) 0.0175(3) Uani 1 1 d . . . . .
H25A H 0.3737 0.5040 0.4216 0.021 Uiso 1 1 calc R U . . .
C26 C 0.25542(16) 0.68830(12) 0.39870(10) 0.0192(3) Uani 1 1 d . . . . .
C27 C 0.21022(15) 0.60421(12) 0.34748(10) 0.0162(3) Uani 1 1 d . . . . .
H27A H 0.1491 0.5953 0.3073 0.019 Uiso 1 1 calc R U . . .
C28 C 0.15578(15) 0.34656(12) 0.39738(10) 0.0178(3) Uani 1 1 d . . . . .
H28A H 0.2240 0.3304 0.3964 0.021 Uiso 1 1 calc R U . . .
C30 C 0.39186(15) 0.42029(13) 0.27250(10) 0.0192(4) Uani 1 1 d . . . . .
H30A H 0.4105 0.4824 0.2869 0.023 Uiso 1 1 calc R U . . .
C31 C -0.04319(15) 0.39330(12) 0.40413(10) 0.0182(3) Uani 1 1 d . . . . .
B34 B 0.19578(15) 0.43094(13) 0.30062(11) 0.0135(3) Uani 1 1 d . . . . .
C38 C -0.00588(16) 0.34674(13) 0.44990(11) 0.0212(4) Uani 1 1 d . . . . .
H38A H -0.0474 0.3312 0.4829 0.025 Uiso 1 1 calc R U . . .
C39 C 0.26770(16) 0.28587(13) 0.25681(10) 0.0203(4) Uani 1 1 d . . . . .
H39A H 0.1991 0.2540 0.2595 0.024 Uiso 1 1 calc R U . . .
F40 F 0.19000(18) 0.76422(12) 0.31937(9) 0.0631(5) Uani 1 1 d . . . . .
F42 F 0.10552(13) 0.75467(11) 0.40350(12) 0.0615(5) Uani 1 1 d . . . . .
F43 F 0.26631(14) 0.84076(9) 0.43225(10) 0.0557(5) Uani 1 1 d . . . . .
F45 F 0.64036(13) 0.37811(13) 0.21272(10) 0.0584(5) Uani 1 1 d . . . . .
C47 C 0.34391(18) 0.23976(14) 0.23054(11) 0.0266(4) Uani 1 1 d . . . . .
F48 F 0.63031(11) 0.48723(12) 0.30340(8) 0.0475(4) Uani 1 1 d . . . . .
C52 C 0.38747(16) 0.63457(14) 0.46560(10) 0.0225(4) Uani 1 1 d . . . . .
C53 C -0.13672(16) 0.28903(14) 0.07030(11) 0.0225(4) Uani 1 1 d . . . . .
F54 F 0.55282(13) 0.47335(13) 0.19102(9) 0.0537(4) Uani 1 1 d . . . . .
C61 C -0.15108(16) 0.41834(14) 0.40668(11) 0.0236(4) Uani 1 1 d . . . . .
F62 F 0.38772(16) 0.10437(12) 0.17905(11) 0.0672(5) Uani 1 1 d . . . . .
C63 C 0.46715(16) 0.37426(15) 0.24536(11) 0.0247(4) Uani 1 1 d . . . . .
C66 C 0.34452(16) 0.70462(13) 0.45835(11) 0.0227(4) Uani 1 1 d . . . . .
H66A H 0.3751 0.7619 0.4931 0.027 Uiso 1 1 calc R U . . .
C70 C 0.48294(19) 0.64739(17) 0.53017(12) 0.0348(5) Uani 1 1 d . . . . .
F71 F 0.21625(15) 0.10505(10) 0.16140(11) 0.0614(5) Uani 1 1 d . . . . .
C75 C 0.20440(19) 0.76138(14) 0.38895(12) 0.0277(4) Uani 1 1 d . . . . .
C78 C 0.13711(19) 0.27415(17) 0.49413(13) 0.0324(5) Uani 1 1 d . . . . .
C80 C 0.44466(18) 0.28393(16) 0.22487(11) 0.0293(5) Uani 1 1 d . . . . .
H80A H 0.4966 0.2529 0.2074 0.035 Uiso 1 1 calc R U . . .
F83 F 0.3076(2) 0.11556(11) 0.26886(10) 0.0736(6) Uani 1 1 d . . . . .
C92 C 0.57266(18) 0.42741(19) 0.23839(13) 0.0372(6) Uani 1 1 d . . . . .
C94 C 0.3139(2) 0.14221(16) 0.20976(14) 0.0399(6) Uani 1 1 d . . . . .
O1 O 0.4797(4) 1.0209(4) 0.4773(2) 0.153(2) Uani 1 1 d . . . . .
C5 C 0.4181(5) 1.0830(5) 0.5150(4) 0.140(3) Uani 1 1 d . . . . .
H5A H 0.3643 1.0559 0.5386 0.169 Uiso 1 1 calc R U . . .
H5B H 0.4675 1.1376 0.5518 0.169 Uiso 1 1 calc R U . . .
C11 C 0.3721(6) 1.0939(9) 0.4544(6) 0.130(5) Uani 0.5 1 d . . P . .
H11A H 0.3271 1.1365 0.4658 0.195 Uiso 1 1 calc R U . . .
H11B H 0.3250 1.0378 0.4199 0.195 Uiso 1 1 calc R U . . .
H11C H 0.4291 1.1155 0.4310 0.195 Uiso 1 1 calc R U . . .
F97A F 0.5408(6) 0.7355(3) 0.5609(5) 0.066(2) Uani 0.591(17) 1 d . . P A 1
F93A F 0.4553(4) 0.6232(11) 0.5823(4) 0.105(5) Uani 0.591(17) 1 d . . P A 1
F55A F 0.5605(8) 0.6110(5) 0.5102(6) 0.057(2) Uani 0.591(17) 1 d . . P A 1
F55B F 0.4922(9) 0.7133(5) 0.5883(3) 0.052(3) Uani 0.409(17) 1 d . . P A 2
F97B F 0.4610(7) 0.5797(4) 0.5616(5) 0.0565(19) Uani 0.409(17) 1 d . . P A 2
F93B F 0.5723(12) 0.6366(13) 0.5105(10) 0.085(5) Uani 0.409(17) 1 d . . P A 2
F95A F 0.1731(3) 0.20763(17) 0.45665(14) 0.1078(10) Uani 1 1 d . . . . .
F85A F 0.22437(19) 0.31924(16) 0.54606(14) 0.1011(10) Uani 1 1 d . . . . .
F69A F 0.06422(15) 0.23915(17) 0.52395(14) 0.0903(9) Uani 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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'
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'
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'
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
C21 Fe1 Si3 179.56(5) .
C21 Fe1 P2 99.44(5) .
Si3 Fe1 P2 80.14(2) .
C21 Fe1 P1 101.49(5) .
Si3 Fe1 P1 78.829(18) .
P2 Fe1 P1 117.99(2) .
C21 Fe1 P4 101.01(6) .
Si3 Fe1 P4 79.101(19) .
P2 Fe1 P4 115.046(19) .
P1 Fe1 P4 116.96(2) .
C36 P2 C29 106.68(9) .
C36 P2 C41 103.70(9) .
C29 P2 C41 103.02(9) .
C36 P2 Fe1 108.81(6) .
C29 P2 Fe1 113.44(7) .
C41 P2 Fe1 120.08(6) .
C46 Si3 C49 110.96(8) .
C46 Si3 C58 110.91(8) .
C49 Si3 C58 108.08(8) .
C46 Si3 Fe1 109.87(6) .
C49 Si3 Fe1 108.03(6) .
C58 Si3 Fe1 108.90(6) .
C17 P4 C35 107.21(9) .
C17 P4 C44 102.68(8) .
C35 P4 C44 103.44(9) .
C17 P4 Fe1 108.60(6) .
C35 P4 Fe1 112.80(6) .
C44 P4 Fe1 120.99(6) .
C32 P1 C50 107.44(9) .
C32 P1 C68 103.38(9) .
C50 P1 C68 104.22(10) .
C32 P1 Fe1 109.83(6) .
C50 P1 Fe1 110.62(6) .
C68 P1 Fe1 120.47(7) .
C33 C17 C58 120.40(17) .
C33 C17 P4 124.42(15) .
C58 C17 P4 115.14(13) .
N37 C21 Fe1 179.34(18) .
C84 C29 C77 110.68(17) .
C84 C29 P2 112.00(13) .
C77 C29 P2 111.72(14) .
C57 C32 C46 120.15(17) .
C57 C32 P1 124.31(15) .
C46 C32 P1 115.52(13) .
C86 C33 C17 119.46(19) .
C81 C35 C56 110.70(16) .
C81 C35 P4 112.13(13) .
C56 C35 P4 111.75(13) .
C49 C36 C67 120.34(17) .
C49 C36 P2 116.16(14) .
C67 C36 P2 123.40(14) .
C65 C41 C76 108.78(16) .
C65 C41 P2 111.85(13) .
C76 C41 P2 113.53(14) .
C79 C44 C60 109.37(16) .
C79 C44 P4 111.80(13) .
C60 C44 P4 112.63(13) .
C51 C46 C32 118.70(17) .
C51 C46 Si3 123.35(15) .
C32 C46 Si3 117.78(13) .
C74 C49 C36 119.00(17) .
C74 C49 Si3 122.11(14) .
C36 C49 Si3 118.90(13) .
C59 C50 C89 111.11(18) .
C59 C50 P1 111.39(13) .
C89 C50 P1 111.61(15) .
C87 C51 C46 120.44(19) .
C72 C57 C32 119.78(19) .
C64 C58 C17 118.77(17) .
C64 C58 Si3 122.77(15) .
C17 C58 Si3 118.16(13) .
C90 C64 C58 120.49(19) .
C88 C67 C36 119.58(19) .
C82 C68 C91 109.45(18) .
C82 C68 P1 111.35(14) .
C91 C68 P1 113.41(15) .
C87 C72 C57 120.77(18) .
C74 C73 C88 120.14(19) .
C73 C74 C49 120.50(18) .
C90 C86 C33 120.63(19) .
C72 C87 C51 120.14(19) .
C67 C88 C73 120.40(19) .
C86 C90 C64 120.20(19) .
C16 C8 C14 115.73(15) .
C16 C8 B34 124.60(15) .
C14 C8 B34 119.08(15) .
C14 C10 C23 121.10(15) .
C14 C10 C18 118.92(16) .
C23 C10 C18 119.97(15) .
C28 C12 C19 116.16(15) .
C28 C12 B34 122.88(15) .
C19 C12 B34 120.37(14) .
C27 C13 C25 116.06(16) .
C27 C13 B34 123.97(15) .
C25 C13 B34 119.63(15) .
C10 C14 C8 122.13(16) .
C20 C16 C8 122.29(16) .
F5 C18 F3 107.16(15) .
F5 C18 F2 106.03(15) .
F3 C18 F2 106.08(15) .
F5 C18 C10 113.42(16) .
F3 C18 C10 112.34(15) .
F2 C18 C10 111.33(15) .
C31 C19 C12 122.32(16) .
C23 C20 C16 121.09(16) .
C23 C20 C53 120.05(16) .
C16 C20 C53 118.84(16) .
C30 C22 C39 115.87(16) .
C30 C22 B34 121.50(16) .
C39 C22 B34 122.10(16) .
C20 C23 C10 117.65(16) .
C38 C24 C28 121.54(17) .
C38 C24 C78 119.82(17) .
C28 C24 C78 118.65(17) .
C52 C25 C13 122.01(17) .
C66 C26 C27 121.27(17) .
C66 C26 C75 120.07(18) .
C27 C26 C75 118.65(17) .
C26 C27 C13 121.71(17) .
C24 C28 C12 121.43(16) .
C63 C30 C22 122.04(19) .
C38 C31 C19 120.54(16) .
C38 C31 C61 119.36(16) .
C19 C31 C61 120.10(17) .
C12 B34 C22 114.60(14) .
C12 B34 C13 103.42(13) .
C22 B34 C13 111.24(14) .
C12 B34 C8 113.05(14) .
C22 B34 C8 102.45(13) .
C13 B34 C8 112.42(14) .
C24 C38 C31 118.01(16) .
C22 C39 C47 122.06(19) .
C80 C47 C39 120.7(2) .
C80 C47 C94 121.22(19) .
C39 C47 C94 118.0(2) .
C66 C52 C25 121.11(17) .
C66 C52 C70 120.57(19) .
C25 C52 C70 118.30(18) .
F4 C53 F11 105.70(16) .
F4 C53 F7 105.45(17) .
F11 C53 F7 107.28(16) .
F4 C53 C20 112.46(16) .
F11 C53 C20 112.32(17) .
F7 C53 C20 113.08(16) .
F9 C61 F15 107.01(17) .
F9 C61 F6 106.25(17) .
F15 C61 F6 105.69(17) .
F9 C61 C31 112.05(16) .
F15 C61 C31 112.64(17) .
F6 C61 C31 112.71(16) .
C80 C63 C30 121.16(19) .
C80 C63 C92 121.76(18) .
C30 C63 C92 117.1(2) .
C52 C66 C26 117.83(18) .
F93B C70 F55B 116.4(8) .
F93A C70 F55A 108.8(8) .
F93A C70 F97A 107.7(4) .
F55A C70 F97A 100.7(5) .
F93B C70 F97B 101.3(9) .
F55B C70 F97B 98.8(5) .
F93A C70 C52 114.1(3) .
F93B C70 C52 113.9(8) .
F55B C70 C52 114.6(3) .
F55A C70 C52 113.6(5) .
F97A C70 C52 111.0(3) .
F97B C70 C52 109.5(4) .
F42 C75 F40 105.4(2) .
F42 C75 F43 107.19(18) .
F40 C75 F43 105.1(2) .
F42 C75 C26 112.83(18) .
F40 C75 C26 112.66(17) .
F43 C75 C26 113.02(18) .
F85A C78 F69A 109.1(2) .
F85A C78 F95A 101.6(2) .
F69A C78 F95A 104.7(2) .
F85A C78 C24 113.8(2) .
F69A C78 C24 113.95(19) .
F95A C78 C24 112.61(19) .
C63 C80 C47 118.11(18) .
F48 C92 F45 107.02(19) .
F48 C92 F54 105.2(2) .
F45 C92 F54 106.60(18) .
F48 C92 C63 112.63(17) .
F45 C92 C63 113.0(2) .
F54 C92 C63 111.85(18) .
F71 C94 F83 105.6(2) .
F71 C94 F62 106.6(2) .
F83 C94 F62 105.3(2) .
F71 C94 C47 113.23(19) .
F83 C94 C47 112.4(2) .
F62 C94 C47 113.0(2) .
O1 O1 C5 110.9(5) 2_676
C11 C5 O1 94.2(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C21 2.0248(19) .
Fe1 Si3 2.3977(6) .
Fe1 P2 2.4555(6) .
Fe1 P1 2.4607(6) .
Fe1 P4 2.4627(6) .
P2 C36 1.8244(18) .
P2 C29 1.8588(19) .
P2 C41 1.8707(19) .
Si3 C46 1.8823(19) .
Si3 C49 1.8842(19) .
Si3 C58 1.8857(19) .
P4 C17 1.8298(18) .
P4 C35 1.8619(19) .
P4 C44 1.8714(19) .
P1 C32 1.8300(19) .
P1 C50 1.860(2) .
P1 C68 1.871(2) .
C17 C33 1.401(3) .
C17 C58 1.412(3) .
C21 N37 1.130(3) .
C29 C84 1.535(3) .
C29 C77 1.538(3) .
C32 C57 1.405(3) .
C32 C46 1.413(3) .
C33 C86 1.396(3) .
C35 C81 1.533(3) .
C35 C56 1.535(3) .
C36 C49 1.406(3) .
C36 C67 1.409(3) .
C41 C65 1.537(3) .
C41 C76 1.538(3) .
C44 C79 1.534(3) .
C44 C60 1.536(3) .
C46 C51 1.412(3) .
C49 C74 1.400(3) .
C50 C59 1.530(3) .
C50 C89 1.543(3) .
C51 C87 1.395(3) .
C57 C72 1.392(3) .
C58 C64 1.403(3) .
C64 C90 1.395(3) .
C67 C88 1.387(3) .
C68 C82 1.534(3) .
C68 C91 1.545(3) .
C72 C87 1.384(3) .
C73 C74 1.392(3) .
C73 C88 1.395(3) .
C86 C90 1.383(3) .
F2 C18 1.361(2) .
F3 C18 1.345(2) .
F4 C53 1.334(2) .
F5 C18 1.339(2) .
F6 C61 1.341(2) .
F7 C53 1.351(2) .
C8 C16 1.405(2) .
C8 C14 1.410(2) .
C8 B34 1.644(2) .
F9 C61 1.338(2) .
C10 C14 1.392(2) .
C10 C23 1.397(3) .
C10 C18 1.498(2) .
F11 C53 1.343(2) .
C12 C28 1.405(2) .
C12 C19 1.407(2) .
C12 B34 1.637(3) .
C13 C27 1.401(2) .
C13 C25 1.406(2) .
C13 B34 1.642(3) .
F15 C61 1.338(2) .
C16 C20 1.394(2) .
C19 C31 1.400(2) .
C20 C23 1.393(2) .
C20 C53 1.498(3) .
C22 C30 1.403(3) .
C22 C39 1.403(3) .
C22 B34 1.639(2) .
C24 C38 1.388(3) .
C24 C28 1.402(2) .
C24 C78 1.496(3) .
C25 C52 1.391(3) .
C26 C66 1.387(3) .
C26 C27 1.396(3) .
C26 C75 1.500(3) .
C30 C63 1.399(3) .
C31 C38 1.394(3) .
C31 C61 1.501(3) .
C39 C47 1.404(3) .
F40 C75 1.330(3) .
F42 C75 1.323(3) .
F43 C75 1.341(3) .
F45 C92 1.341(3) .
C47 C80 1.390(3) .
C47 C94 1.495(3) .
F48 C92 1.336(3) .
C52 C66 1.387(3) .
C52 C70 1.511(3) .
F54 C92 1.354(3) .
F62 C94 1.341(3) .
C63 C80 1.383(3) .
C63 C92 1.510(3) .
C70 F93A 1.255(6) .
C70 F93B 1.279(14) .
C70 F55B 1.285(5) .
C70 F55A 1.295(8) .
C70 F97A 1.401(5) .
C70 F97B 1.415(9) .
F71 C94 1.332(3) .
C78 F85A 1.292(3) .
C78 F69A 1.300(3) .
C78 F95A 1.327(3) .
F83 C94 1.335(3) .
O1 O1 1.344(9) 2_676
O1 C5 1.493(9) .
C5 C11 1.282(9) .
