#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/49/4304995.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_4304995
loop_
_publ_author_name
'Debashis Adhikari'
'Falguni Basuli'
'Hongjun Fan'
'John C. Huffman'
'Maren Pink'
'Daniel J. Mindiola'
_publ_section_title
;
P=N Bond Formation via Incomplete N-Atom Transfer from a Ferrous Amide
Precursor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4439
_journal_page_last               4441
_journal_paper_doi               10.1021/ic800182m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C26 H40 Cl Fe N P2, C7 H8'
_chemical_formula_sum            'C33 H48 Cl Fe N P2'
_chemical_formula_weight         611.96
_chemical_name_systematic
; 
 ? 
;
_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                92.0980(10)
_cell_angle_beta                 102.0800(10)
_cell_angle_gamma                103.4930(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5931(4)
_cell_length_b                   14.3626(8)
_cell_length_c                   15.8006(8)
_cell_measurement_reflns_used    2024
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      23.34
_cell_measurement_theta_min      2.23
_cell_volume                     1631.87(15)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local program)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
'   0.30 degree frames measured for 3.17 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω 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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28046
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0455P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                6162
_reflns_number_total             7502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800182m-file001_1.cif
_cod_data_source_block           04323
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 1  '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4304995
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
Fe1 Fe 0.30867(3) 0.261623(15) 0.296413(13) 0.01454(7) Uani 1 1 d . . .
Cl2 Cl 0.16425(6) 0.29183(3) 0.40039(2) 0.02319(10) Uani 1 1 d . . .
H85 H 0.297(5) 0.719(2) 0.2216(19) 0.080(10) Uiso 1 1 d . . .
H84 H 0.148(4) 0.634(2) 0.1715(17) 0.062(8) Uiso 1 1 d . . .
H86 H 0.183(5) 0.736(2) 0.152(2) 0.098(12) Uiso 1 1 d . . .
H59 H 0.287(3) -0.1469(15) 0.0187(13) 0.028(5) Uiso 1 1 d . . .
H71 H 0.884(3) 0.4715(16) 0.4227(14) 0.041(6) Uiso 1 1 d . . .
H83 H -0.138(3) 0.7472(15) 0.1601(14) 0.038(6) Uiso 1 1 d . . .
P3 P 0.31808(6) 0.09644(3) 0.28354(2) 0.01401(9) Uani 1 1 d . . .
C4 C 0.2798(2) 0.08174(11) 0.16598(9) 0.0144(3) Uani 1 1 d . . .
C5 C 0.2723(2) -0.00485(11) 0.12018(10) 0.0172(3) Uani 1 1 d . . .
C6 C 0.2608(2) -0.01336(11) 0.03159(10) 0.0177(3) Uani 1 1 d . . .
C7 C 0.2615(2) 0.07006(12) -0.01082(10) 0.0188(3) Uani 1 1 d . . .
C8 C 0.2653(2) 0.15661(12) 0.03169(10) 0.0170(3) Uani 1 1 d . . .
C9 C 0.2687(2) 0.16480(11) 0.12129(9) 0.0137(3) Uani 1 1 d . . .
N10 N 0.26890(18) 0.24909(9) 0.16819(8) 0.0138(3) Uani 1 1 d . . .
C11 C 0.2917(2) 0.33775(11) 0.13116(9) 0.0133(3) Uani 1 1 d . . .
C12 C 0.1737(2) 0.35559(11) 0.05615(10) 0.0162(3) Uani 1 1 d . . .
C13 C 0.2020(2) 0.44571(12) 0.02549(10) 0.0168(3) Uani 1 1 d . . .
C14 C 0.3464(2) 0.52250(11) 0.06856(10) 0.0157(3) Uani 1 1 d . . .
C15 C 0.4603(2) 0.50578(11) 0.14473(10) 0.0154(3) Uani 1 1 d . . .
C16 C 0.4365(2) 0.41535(11) 0.17664(9) 0.0137(3) Uani 1 1 d . . .
P17 P 0.57082(5) 0.38922(3) 0.27929(2) 0.01361(9) Uani 1 1 d . . .
C18 C 0.5298(2) 0.05449(12) 0.32717(11) 0.0198(3) Uani 1 1 d . . .
C19 C 0.4993(3) -0.05232(13) 0.34074(13) 0.0259(4) Uani 1 1 d . . .
C20 C 0.6438(3) 0.11763(15) 0.40966(12) 0.0296(4) Uani 1 1 d . . .
C21 C 0.1187(2) 0.01113(12) 0.31012(10) 0.0175(3) Uani 1 1 d . . .
C22 C -0.0593(2) 0.03198(14) 0.25911(12) 0.0241(4) Uani 1 1 d . . .
C23 C 0.1283(3) 0.02066(14) 0.40794(11) 0.0242(4) Uani 1 1 d . . .
C24 C 0.2482(3) -0.10794(13) -0.01778(12) 0.0218(4) Uani 1 1 d . . .
C25 C 0.3801(3) 0.61960(12) 0.03295(11) 0.0199(3) Uani 1 1 d . . .
C26 C 0.6465(2) 0.50301(11) 0.34923(10) 0.0182(3) Uani 1 1 d . . .
C27 C 0.4791(3) 0.53471(13) 0.36838(12) 0.0238(4) Uani 1 1 d . . .
C28 C 0.7752(3) 0.48870(15) 0.43296(12) 0.0295(4) Uani 1 1 d . . .
C29 C 0.7860(2) 0.36592(12) 0.25598(10) 0.0171(3) Uani 1 1 d . . .
C30 C 0.7428(3) 0.27541(12) 0.19414(11) 0.0197(3) Uani 1 1 d . . .
C31 C 0.9070(3) 0.45114(13) 0.22303(13) 0.0245(4) Uani 1 1 d . . .
C32 C 0.1089(3) 0.72103(14) 0.34203(12) 0.0301(4) Uani 1 1 d . . .
C33 C -0.0023(3) 0.74064(14) 0.39492(14) 0.0373(5) Uani 1 1 d . . .
C34 C -0.1671(3) 0.76271(14) 0.36009(16) 0.0407(5) Uani 1 1 d . . .
C35 C -0.2200(3) 0.76555(15) 0.27169(17) 0.0409(5) Uani 1 1 d . . .
C36 C -0.1080(3) 0.74589(13) 0.21774(13) 0.0329(4) Uani 1 1 d . . .
C37 C 0.0587(3) 0.72302(12) 0.25233(11) 0.0254(4) Uani 1 1 d . . .
C38 C 0.1789(4) 0.69970(18) 0.19477(17) 0.0403(5) Uani 1 1 d . . .
H39 H 0.275(3) -0.0612(14) 0.1527(12) 0.025(5) Uiso 1 1 d . . .
H40 H 0.265(2) 0.0699(12) -0.0685(11) 0.016(4) Uiso 1 1 d . . .
H41 H 0.266(2) 0.2109(12) -0.0007(11) 0.012(4) Uiso 1 1 d . . .
H42 H 0.077(2) 0.3073(13) 0.0283(11) 0.016(4) Uiso 1 1 d . . .
H43 H 0.123(2) 0.4542(12) -0.0214(11) 0.013(4) Uiso 1 1 d . . .
H44 H 0.551(2) 0.5540(13) 0.1733(11) 0.012(4) Uiso 1 1 d . . .
H45 H 0.598(3) 0.0690(13) 0.2826(12) 0.021(5) Uiso 1 1 d . . .
H46 H 0.616(3) -0.0693(14) 0.3587(13) 0.032(5) Uiso 1 1 d . . .
H47 H 0.426(3) -0.0722(15) 0.3832(13) 0.035(6) Uiso 1 1 d . . .
H48 H 0.441(3) -0.0930(15) 0.2865(14) 0.037(6) Uiso 1 1 d . . .
H49 H 0.576(3) 0.1074(14) 0.4555(14) 0.033(5) Uiso 1 1 d . . .
H50 H 0.757(3) 0.1057(15) 0.4278(14) 0.039(6) Uiso 1 1 d . . .
H51 H 0.670(3) 0.1872(15) 0.3979(12) 0.031(5) Uiso 1 1 d . . .
H52 H 0.119(2) -0.0508(13) 0.2929(11) 0.016(4) Uiso 1 1 d . . .
H53 H -0.070(3) 0.0997(14) 0.2782(12) 0.023(5) Uiso 1 1 d . . .
H54 H -0.065(3) 0.0287(14) 0.1965(13) 0.029(5) Uiso 1 1 d . . .
H55 H -0.166(3) -0.0146(14) 0.2680(12) 0.023(5) Uiso 1 1 d . . .
H56 H 0.123(3) 0.0831(15) 0.4273(12) 0.027(5) Uiso 1 1 d . . .
H57 H 0.023(3) -0.0258(15) 0.4221(13) 0.037(6) Uiso 1 1 d . . .
H58 H 0.245(3) 0.0123(14) 0.4421(13) 0.033(6) Uiso 1 1 d . . .
H60 H 0.122(3) -0.1332(16) -0.0530(14) 0.041(6) Uiso 1 1 d . . .
H61 H 0.331(3) -0.1019(14) -0.0535(13) 0.030(5) Uiso 1 1 d . . .
H62 H 0.452(3) 0.6203(14) -0.0085(13) 0.033(5) Uiso 1 1 d . . .
H63 H 0.271(3) 0.6337(14) 0.0109(12) 0.029(5) Uiso 1 1 d . . .
H64 H 0.449(3) 0.6695(15) 0.0763(13) 0.032(5) Uiso 1 1 d . . .
H65 H 0.712(3) 0.5507(13) 0.3189(11) 0.020(5) Uiso 1 1 d . . .
H66 H 0.518(3) 0.5920(14) 0.4055(12) 0.027(5) Uiso 1 1 d . . .
H67 H 0.401(3) 0.5471(14) 0.3162(13) 0.029(5) Uiso 1 1 d . . .
H68 H 0.410(3) 0.4859(15) 0.3980(13) 0.031(5) Uiso 1 1 d . . .
H69 H 0.804(3) 0.5427(15) 0.4689(13) 0.031(5) Uiso 1 1 d . . .
H70 H 0.706(3) 0.4315(15) 0.4605(13) 0.034(6) Uiso 1 1 d . . .
H72 H 0.850(2) 0.3535(12) 0.3086(11) 0.014(4) Uiso 1 1 d . . .
H73 H 0.671(3) 0.2836(13) 0.1390(12) 0.022(5) Uiso 1 1 d . . .
H74 H 0.670(3) 0.2188(13) 0.2179(11) 0.020(5) Uiso 1 1 d . . .
H75 H 0.851(3) 0.2636(15) 0.1852(13) 0.035(6) Uiso 1 1 d . . .
H76 H 1.018(3) 0.4361(15) 0.2110(13) 0.036(6) Uiso 1 1 d . . .
H77 H 0.947(3) 0.5047(14) 0.2661(12) 0.024(5) Uiso 1 1 d . . .
H78 H 0.842(3) 0.4686(14) 0.1719(13) 0.031(5) Uiso 1 1 d . . .
H79 H 0.218(3) 0.7092(14) 0.3679(12) 0.025(5) Uiso 1 1 d . . .
H80 H 0.028(3) 0.7393(17) 0.4518(15) 0.049(7) Uiso 1 1 d . . .
H81 H -0.241(3) 0.7721(17) 0.3940(16) 0.052(7) Uiso 1 1 d . . .
H82 H -0.322(4) 0.7807(18) 0.2494(16) 0.055(8) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
P P 0.1023 0.0942 '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'
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'
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
N10 Fe1 Cl2 140.26(4) . . ?
N10 Fe1 P3 84.02(4) . . ?
Cl2 Fe1 P3 111.705(16) . . ?
N10 Fe1 P17 80.58(4) . . ?
Cl2 Fe1 P17 116.260(17) . . ?
P3 Fe1 P17 120.926(16) . . ?
C4 P3 C21 105.26(7) . . ?
C4 P3 C18 106.40(7) . . ?
C21 P3 C18 107.72(7) . . ?
C4 P3 Fe1 97.31(5) . . ?
C21 P3 Fe1 114.80(6) . . ?
C18 P3 Fe1 123.00(6) . . ?
C5 C4 C9 120.20(13) . . ?
C5 C4 P3 122.91(12) . . ?
C9 C4 P3 116.79(11) . . ?
C6 C5 C4 122.72(15) . . ?
C6 C5 H39 119.3(11) . . ?
C4 C5 H39 118.0(11) . . ?
C5 C6 C7 116.61(14) . . ?
C5 C6 C24 122.33(15) . . ?
C7 C6 C24 121.05(15) . . ?
C8 C7 C6 122.47(15) . . ?
C8 C7 H40 117.2(11) . . ?
C6 C7 H40 120.3(11) . . ?
C7 C8 C9 121.20(15) . . ?
C7 C8 H41 118.5(10) . . ?
C9 C8 H41 120.3(10) . . ?
N10 C9 C8 124.46(14) . . ?
N10 C9 C4 118.89(13) . . ?
C8 C9 C4 116.60(14) . . ?
C9 N10 C11 121.34(12) . . ?
C9 N10 Fe1 122.68(10) . . ?
C11 N10 Fe1 113.84(9) . . ?
C12 C11 N10 124.38(13) . . ?
C12 C11 C16 118.14(13) . . ?
N10 C11 C16 117.32(13) . . ?
C13 C12 C11 120.88(14) . . ?
C13 C12 H42 120.4(11) . . ?
C11 C12 H42 118.8(11) . . ?
C12 C13 C14 121.68(14) . . ?
C12 C13 H43 117.9(11) . . ?
C14 C13 H43 120.4(11) . . ?
C15 C14 C13 117.57(14) . . ?
C15 C14 C25 121.13(14) . . ?
C13 C14 C25 121.29(14) . . ?
C14 C15 C16 121.99(14) . . ?
C14 C15 H44 118.6(11) . . ?
C16 C15 H44 119.4(11) . . ?
C15 C16 C11 119.69(13) . . ?
C15 C16 P17 124.64(12) . . ?
C11 C16 P17 115.54(11) . . ?
C16 P17 C26 105.75(7) . . ?
C16 P17 C29 106.45(7) . . ?
C26 P17 C29 105.19(8) . . ?
C16 P17 Fe1 91.13(5) . . ?
C26 P17 Fe1 121.55(6) . . ?
C29 P17 Fe1 123.11(5) . . ?
C19 C18 C20 111.66(15) . . ?
C19 C18 P3 116.11(12) . . ?
C20 C18 P3 109.89(13) . . ?
C19 C18 H45 109.6(11) . . ?
C20 C18 H45 107.1(11) . . ?
P3 C18 H45 101.7(11) . . ?
C18 C19 H46 110.9(12) . . ?
C18 C19 H47 113.7(12) . . ?
H46 C19 H47 107.9(17) . . ?
C18 C19 H48 112.0(12) . . ?
H46 C19 H48 103.0(17) . . ?
H47 C19 H48 108.6(17) . . ?
C18 C20 H49 109.5(12) . . ?
C18 C20 H50 112.3(14) . . ?
H49 C20 H50 109.7(18) . . ?
C18 C20 H51 110.2(11) . . ?
H49 C20 H51 110.3(16) . . ?
H50 C20 H51 104.8(18) . . ?
C22 C21 C23 110.84(14) . . ?
C22 C21 P3 108.31(11) . . ?
C23 C21 P3 110.51(12) . . ?
C22 C21 H52 108.1(11) . . ?
C23 C21 H52 109.5(11) . . ?
P3 C21 H52 109.5(11) . . ?
C21 C22 H53 111.1(10) . . ?
C21 C22 H54 111.9(12) . . ?
H53 C22 H54 107.8(15) . . ?
C21 C22 H55 110.3(11) . . ?
H53 C22 H55 108.6(15) . . ?
H54 C22 H55 107.0(15) . . ?
C21 C23 H56 111.6(11) . . ?
C21 C23 H57 110.4(12) . . ?
H56 C23 H57 107.5(17) . . ?
C21 C23 H58 112.4(12) . . ?
H56 C23 H58 104.7(17) . . ?
H57 C23 H58 110.1(16) . . ?
C6 C24 H59 109.2(13) . . ?
C6 C24 H60 109.6(13) . . ?
H59 C24 H60 114.4(18) . . ?
C6 C24 H61 112.3(12) . . ?
H59 C24 H61 102.1(17) . . ?
H60 C24 H61 109.1(17) . . ?
C14 C25 H62 109.7(13) . . ?
C14 C25 H63 110.1(13) . . ?
H62 C25 H63 111.9(17) . . ?
C14 C25 H64 112.2(12) . . ?
H62 C25 H64 105.6(17) . . ?
H63 C25 H64 107.3(17) . . ?
C28 C26 C27 110.89(14) . . ?
C28 C26 P17 108.44(12) . . ?
C27 C26 P17 110.68(12) . . ?
C28 C26 H65 109.9(11) . . ?
C27 C26 H65 109.1(11) . . ?
P17 C26 H65 107.8(11) . . ?
C26 C27 H66 110.7(12) . . ?
C26 C27 H67 111.1(12) . . ?
H66 C27 H67 107.2(16) . . ?
C26 C27 H68 109.4(12) . . ?
H66 C27 H68 107.2(16) . . ?
H67 C27 H68 111.1(17) . . ?
C26 C28 H71 112.3(13) . . ?
C26 C28 H69 108.3(13) . . ?
H71 C28 H69 111.9(19) . . ?
C26 C28 H70 108.3(11) . . ?
H71 C28 H70 105.7(17) . . ?
H69 C28 H70 110.3(17) . . ?
C30 C29 C31 111.15(14) . . ?
C30 C29 P17 110.93(11) . . ?
C31 C29 P17 113.96(12) . . ?
C30 C29 H72 107.3(11) . . ?
C31 C29 H72 108.9(11) . . ?
P17 C29 H72 104.1(11) . . ?
C29 C30 H73 110.6(11) . . ?
C29 C30 H74 110.8(10) . . ?
H73 C30 H74 107.8(15) . . ?
C29 C30 H75 109.7(13) . . ?
H73 C30 H75 107.5(16) . . ?
H74 C30 H75 110.4(16) . . ?
C29 C31 H76 111.6(12) . . ?
C29 C31 H77 110.0(11) . . ?
H76 C31 H77 107.2(17) . . ?
C29 C31 H78 110.8(13) . . ?
H76 C31 H78 107.6(17) . . ?
H77 C31 H78 109.6(17) . . ?
C33 C32 C37 121.4(2) . . ?
C33 C32 H79 117.3(12) . . ?
C37 C32 H79 121.3(13) . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H80 117.4(16) . . ?
C32 C33 H80 122.3(16) . . ?
C33 C34 C35 119.6(2) . . ?
C33 C34 H81 119.8(16) . . ?
C35 C34 H81 120.5(17) . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H82 120.1(17) . . ?
C36 C35 H82 119.4(17) . . ?
C37 C36 C35 120.4(2) . . ?
C37 C36 H83 116.8(15) . . ?
C35 C36 H83 122.7(15) . . ?
C36 C37 C32 117.85(18) . . ?
C36 C37 C38 120.98(19) . . ?
C32 C37 C38 121.2(2) . . ?
C37 C38 H85 110(2) . . ?
C37 C38 H84 115.0(16) . . ?
H85 C38 H84 112(3) . . ?
C37 C38 H86 113(2) . . ?
H85 C38 H86 98(3) . . ?
H84 C38 H86 108(3) . . ?
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
Fe1 N10 1.9799(12) . ?
Fe1 Cl2 2.2392(4) . ?
Fe1 P3 2.3926(5) . ?
Fe1 P17 2.4399(5) . ?
P3 C4 1.8155(15) . ?
P3 C21 1.8460(16) . ?
P3 C18 1.8553(17) . ?
C4 C5 1.399(2) . ?
C4 C9 1.419(2) . ?
C5 C6 1.383(2) . ?
C5 H39 0.976(19) . ?
C6 C7 1.394(2) . ?
C6 C24 1.515(2) . ?
C7 C8 1.382(2) . ?
C7 H40 0.918(17) . ?
C8 C9 1.411(2) . ?
C8 H41 0.948(17) . ?
C9 N10 1.3955(19) . ?
N10 C11 1.4100(18) . ?
C11 C12 1.399(2) . ?
C11 C16 1.416(2) . ?
C12 C13 1.384(2) . ?
C12 H42 0.903(18) . ?
C13 C14 1.396(2) . ?
C13 H43 0.883(17) . ?
C14 C15 1.392(2) . ?
C14 C25 1.509(2) . ?
C15 C16 1.396(2) . ?
C15 H44 0.884(18) . ?
C16 P17 1.8284(15) . ?
P17 C26 1.8401(16) . ?
P17 C29 1.8483(17) . ?
C18 C19 1.527(2) . ?
C18 C20 1.531(2) . ?
C18 H45 0.961(19) . ?
C19 H46 0.96(2) . ?
C19 H47 0.97(2) . ?
C19 H48 0.98(2) . ?
C20 H49 0.97(2) . ?
C20 H50 0.91(2) . ?
C20 H51 1.01(2) . ?
C21 C22 1.522(2) . ?
C21 C23 1.531(2) . ?
C21 H52 0.923(18) . ?
C22 H53 1.034(19) . ?
C22 H54 0.979(19) . ?
C22 H55 0.96(2) . ?
C23 H56 0.95(2) . ?
C23 H57 0.99(2) . ?
C23 H58 0.97(2) . ?
C24 H59 0.87(2) . ?
C24 H60 0.98(2) . ?
C24 H61 0.92(2) . ?
C25 H62 0.94(2) . ?
C25 H63 0.90(2) . ?
C25 H64 0.95(2) . ?
C26 C28 1.523(2) . ?
C26 C27 1.528(2) . ?
C26 H65 0.956(18) . ?
C27 H66 0.94(2) . ?
C27 H67 0.96(2) . ?
C27 H68 0.97(2) . ?
C28 H71 0.96(2) . ?
C28 H69 0.90(2) . ?
C28 H70 1.03(2) . ?
C29 C30 1.525(2) . ?
C29 C31 1.528(2) . ?
C29 H72 0.918(18) . ?
C30 H73 0.954(19) . ?
C30 H74 1.004(18) . ?
C30 H75 0.91(2) . ?
C31 H76 0.97(2) . ?
C31 H77 0.96(2) . ?
C31 H78 0.93(2) . ?
C32 C33 1.371(3) . ?
C32 C37 1.392(3) . ?
C32 H79 0.90(2) . ?
C33 C34 1.371(3) . ?
C33 H80 0.88(2) . ?
C34 C35 1.375(3) . ?
C34 H81 0.88(3) . ?
C35 C36 1.389(3) . ?
C35 H82 0.86(3) . ?
C36 C37 1.388(3) . ?
C36 H83 0.89(2) . ?
C37 C38 1.496(3) . ?
C38 H85 0.88(3) . ?
C38 H84 0.96(3) . ?
C38 H86 0.87(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N10 Fe1 P3 C4 -0.48(6) . . . . ?
Cl2 Fe1 P3 C4 141.75(5) . . . . ?
P17 Fe1 P3 C4 -75.73(5) . . . . ?
N10 Fe1 P3 C21 -111.07(7) . . . . ?
Cl2 Fe1 P3 C21 31.16(6) . . . . ?
P17 Fe1 P3 C21 173.69(6) . . . . ?
N10 Fe1 P3 C18 114.53(7) . . . . ?
Cl2 Fe1 P3 C18 -103.25(7) . . . . ?
P17 Fe1 P3 C18 39.28(7) . . . . ?
C21 P3 C4 C5 -61.99(15) . . . . ?
C18 P3 C4 C5 52.16(15) . . . . ?
Fe1 P3 C4 C5 179.76(13) . . . . ?
C21 P3 C4 C9 121.80(12) . . . . ?
C18 P3 C4 C9 -124.05(12) . . . . ?
Fe1 P3 C4 C9 3.55(12) . . . . ?
C9 C4 C5 C6 2.4(2) . . . . ?
P3 C4 C5 C6 -173.70(12) . . . . ?
C4 C5 C6 C7 1.5(2) . . . . ?
C4 C5 C6 C24 -178.54(16) . . . . ?
C5 C6 C7 C8 -2.7(2) . . . . ?
C24 C6 C7 C8 177.35(16) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C7 C8 C9 N10 -178.66(15) . . . . ?
C7 C8 C9 C4 3.9(2) . . . . ?
C5 C4 C9 N10 177.41(14) . . . . ?
P3 C4 C9 N10 -6.27(19) . . . . ?
C5 C4 C9 C8 -5.0(2) . . . . ?
P3 C4 C9 C8 171.33(11) . . . . ?
C8 C9 N10 C11 -8.9(2) . . . . ?
C4 C9 N10 C11 168.46(13) . . . . ?
C8 C9 N10 Fe1 -171.30(12) . . . . ?
C4 C9 N10 Fe1 6.10(19) . . . . ?
Cl2 Fe1 N10 C9 -119.88(11) . . . . ?
P3 Fe1 N10 C9 -2.77(11) . . . . ?
P17 Fe1 N10 C9 119.99(12) . . . . ?
Cl2 Fe1 N10 C11 76.56(12) . . . . ?
P3 Fe1 N10 C11 -166.33(10) . . . . ?
P17 Fe1 N10 C11 -43.57(10) . . . . ?
C9 N10 C11 C12 59.2(2) . . . . ?
Fe1 N10 C11 C12 -137.02(13) . . . . ?
C9 N10 C11 C16 -125.38(15) . . . . ?
Fe1 N10 C11 C16 38.42(16) . . . . ?
N10 C11 C12 C13 177.81(14) . . . . ?
C16 C11 C12 C13 2.4(2) . . . . ?
C11 C12 C13 C14 -1.1(2) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
C12 C13 C14 C25 177.88(15) . . . . ?
C13 C14 C15 C16 1.7(2) . . . . ?
C25 C14 C15 C16 -177.10(14) . . . . ?
C14 C15 C16 C11 -0.4(2) . . . . ?
C14 C15 C16 P17 -176.13(12) . . . . ?
C12 C11 C16 C15 -1.6(2) . . . . ?
N10 C11 C16 C15 -177.36(13) . . . . ?
C12 C11 C16 P17 174.46(11) . . . . ?
N10 C11 C16 P17 -1.28(18) . . . . ?
C15 C16 P17 C26 26.61(15) . . . . ?
C11 C16 P17 C26 -149.25(12) . . . . ?
C15 C16 P17 C29 -84.93(14) . . . . ?
C11 C16 P17 C29 99.20(12) . . . . ?
C15 C16 P17 Fe1 149.93(13) . . . . ?
C11 C16 P17 Fe1 -25.93(11) . . . . ?
N10 Fe1 P17 C16 33.41(6) . . . . ?
Cl2 Fe1 P17 C16 -108.52(5) . . . . ?
P3 Fe1 P17 C16 110.56(5) . . . . ?
N10 Fe1 P17 C26 142.73(7) . . . . ?
Cl2 Fe1 P17 C26 0.80(7) . . . . ?
P3 Fe1 P17 C26 -140.13(6) . . . . ?
N10 Fe1 P17 C29 -77.14(7) . . . . ?
Cl2 Fe1 P17 C29 140.93(6) . . . . ?
P3 Fe1 P17 C29 0.00(7) . . . . ?
C4 P3 C18 C19 -88.99(14) . . . . ?
C21 P3 C18 C19 23.47(15) . . . . ?
Fe1 P3 C18 C19 160.56(11) . . . . ?
C4 P3 C18 C20 143.10(12) . . . . ?
C21 P3 C18 C20 -104.44(13) . . . . ?
Fe1 P3 C18 C20 32.65(14) . . . . ?
C4 P3 C21 C22 -55.08(13) . . . . ?
C18 P3 C21 C22 -168.30(12) . . . . ?
Fe1 P3 C21 C22 50.67(13) . . . . ?
C4 P3 C21 C23 -176.66(12) . . . . ?
C18 P3 C21 C23 70.11(14) . . . . ?
Fe1 P3 C21 C23 -70.92(13) . . . . ?
C16 P17 C26 C28 -174.60(12) . . . . ?
C29 P17 C26 C28 -62.17(14) . . . . ?
Fe1 P17 C26 C28 84.02(13) . . . . ?
C16 P17 C26 C27 63.55(13) . . . . ?
C29 P17 C26 C27 175.98(12) . . . . ?
Fe1 P17 C26 C27 -37.82(14) . . . . ?
C16 P17 C29 C30 -65.15(13) . . . . ?
C26 P17 C29 C30 -177.09(11) . . . . ?
Fe1 P17 C29 C30 37.39(13) . . . . ?
C16 P17 C29 C31 61.20(13) . . . . ?
C26 P17 C29 C31 -50.74(14) . . . . ?
Fe1 P17 C29 C31 163.74(10) . . . . ?
C37 C32 C33 C34 0.1(3) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C34 C35 C36 0.2(3) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C35 C36 C37 C32 -0.3(3) . . . . ?
C35 C36 C37 C38 178.72(19) . . . . ?
C33 C32 C37 C36 0.2(3) . . . . ?
C33 C32 C37 C38 -178.81(19) . . . . ?
