#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:12:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179444 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/41/4334150.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_4334150
loop_
_publ_author_name
'Ryan Gilbert-Wilson'
'Leslie D. Field'
'Stephen B. Colbran'
'Mohan M. Bhadbhade'
_publ_section_title
;
 Low Oxidation State Iron(0), Iron(I), and Ruthenium(0) Dinitrogen
 Complexes with a Very Bulky Neutral Phosphine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3043
_journal_page_last               3053
_journal_paper_doi               10.1021/ic3024953
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C45 H81 Fe N2 P4'
_chemical_formula_weight         829.85
_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                96.14(3)
_cell_angle_beta                 96.77(3)
_cell_angle_gamma                119.69(3)
_cell_formula_units_Z            2
_cell_length_a                   13.669(3)
_cell_length_b                   13.689(3)
_cell_length_c                   14.026(3)
_cell_measurement_reflns_used    10390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.5
_cell_volume                     2222.1(12)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BLU-ICE (McPhillips et al, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 'ADSC Q210'
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  '3-BM1 Australian Synchrotron'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  Si<111>
_diffrn_radiation_source         'Synchrotron BM'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28651
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_correction_T_min  0.9406
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       'Thin plates'
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0456P)²+3.8741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                6832
_reflns_number_total             7306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3024953_si_001_2.cif
_cod_data_source_block           Complex1
_cod_original_cell_volume        2222.0(8)
_cod_database_code               4334150
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
Fe1 Fe 0.28445(3) 0.11324(3) 0.30373(2) 0.01737(11) Uani 1 1 d .
P2 P 0.27765(6) 0.27206(6) 0.31909(4) 0.02016(15) Uani 1 1 d .
P3 P 0.14506(5) -0.05439(5) 0.32679(4) 0.01762(14) Uani 1 1 d .
P4 P 0.45236(5) 0.12679(5) 0.31011(4) 0.01893(15) Uani 1 1 d .
P5 P 0.32803(6) 0.15093(6) 0.46038(4) 0.02311(16) Uani 1 1 d .
C36 C -0.2140(2) -0.2002(3) 0.2315(2) 0.0304(6) Uani 1 1 d .
H36A H -0.2398 -0.2794 0.2355 0.036 Uiso 1 1 calc R
H36B H -0.2668 -0.1813 0.2570 0.036 Uiso 1 1 calc R
C1 C 0.3665(2) 0.3910(2) 0.25386(18) 0.0224(5) Uani 1 1 d .
H1 H 0.4423 0.3987 0.2628 0.027 Uiso 1 1 calc R
C12 C 0.5608(2) 0.2800(2) 0.1848(2) 0.0308(6) Uani 1 1 d .
H12A H 0.5330 0.2118 0.1357 0.037 Uiso 1 1 calc R
H12B H 0.5007 0.2986 0.1822 0.037 Uiso 1 1 calc R
C6 C 0.3222(2) 0.3603(2) 0.14382(18) 0.0249(6) Uani 1 1 d .
H6A H 0.2470 0.3522 0.1305 0.030 Uiso 1 1 calc R
H6B H 0.3136 0.2871 0.1187 0.030 Uiso 1 1 calc R
C5 C 0.4028(3) 0.4510(3) 0.0905(2) 0.0319(6) Uani 1 1 d .
H5A H 0.4752 0.4531 0.0975 0.038 Uiso 1 1 calc R
H5B H 0.3689 0.4302 0.0213 0.038 Uiso 1 1 calc R
C3 C 0.4682(3) 0.5995(3) 0.2409(2) 0.0359(7) Uani 1 1 d .
H3A H 0.5435 0.6080 0.2547 0.043 Uiso 1 1 calc R
H3B H 0.4763 0.6726 0.2658 0.043 Uiso 1 1 calc R
C4 C 0.4246(3) 0.5686(3) 0.1309(2) 0.0341(6) Uani 1 1 d .
H4A H 0.3540 0.5696 0.1161 0.041 Uiso 1 1 calc R
H4B H 0.4810 0.6251 0.0998 0.041 Uiso 1 1 calc R
C2 C 0.3885(3) 0.5098(3) 0.2939(2) 0.0353(7) Uani 1 1 d .
H2A H 0.3159 0.5076 0.2867 0.042 Uiso 1 1 calc R
H2B H 0.4223 0.5310 0.3631 0.042 Uiso 1 1 calc R
C7 C 0.5826(2) 0.2537(3) 0.2850(2) 0.0345(7) Uani 1 1 d .
H7 H 0.6404 0.2314 0.2831 0.041 Uiso 1 1 calc R
C10 C 0.7209(3) 0.4829(3) 0.2363(3) 0.0520(9) Uani 1 1 d .
H10A H 0.6702 0.5133 0.2385 0.062 Uiso 1 1 calc R
H10B H 0.7916 0.5405 0.2203 0.062 Uiso 1 1 calc R
C8 C 0.6376(3) 0.3612(3) 0.3611(2) 0.0410(7) Uani 1 1 d .
H8A H 0.6552 0.3444 0.4242 0.049 Uiso 1 1 calc R
H8B H 0.5836 0.3872 0.3654 0.049 Uiso 1 1 calc R
C9 C 0.7478(3) 0.4572(3) 0.3387(3) 0.0509(9) Uani 1 1 d .
H9A H 0.8046 0.4343 0.3390 0.061 Uiso 1 1 calc R
H9B H 0.7790 0.5256 0.3884 0.061 Uiso 1 1 calc R
C11 C 0.6656(3) 0.3779(3) 0.1594(3) 0.0515(9) Uani 1 1 d .
H11A H 0.7208 0.3544 0.1505 0.062 Uiso 1 1 calc R
H11B H 0.6432 0.3949 0.0981 0.062 Uiso 1 1 calc R
C14 C 0.1675(2) -0.2341(2) 0.2329(2) 0.0291(6) Uani 1 1 d .
H14A H 0.2157 -0.1778 0.1969 0.035 Uiso 1 1 calc R
H14B H 0.0887 -0.2718 0.1975 0.035 Uiso 1 1 calc R
C13 C 0.1771(2) -0.1733(2) 0.33462(19) 0.0257(6) Uani 1 1 d .
H13 H 0.2581 -0.1356 0.3665 0.031 Uiso 1 1 calc R
C15 C 0.2041(3) -0.3232(3) 0.2387(3) 0.0431(8) Uani 1 1 d .
H15A H 0.1942 -0.3621 0.1732 0.052 Uiso 1 1 calc R
H15B H 0.2847 -0.2849 0.2692 0.052 Uiso 1 1 calc R
C18 C 0.1099(3) -0.2613(3) 0.3961(2) 0.0387(7) Uani 1 1 d .
H18A H 0.1237 -0.2219 0.4623 0.046 Uiso 1 1 calc R
H18B H 0.0284 -0.2986 0.3692 0.046 Uiso 1 1 calc R
C16 C 0.1327(3) -0.4105(3) 0.2977(3) 0.0474(9) Uani 1 1 d .
H16A H 0.0528 -0.4528 0.2647 0.057 Uiso 1 1 calc R
H16B H 0.1585 -0.4647 0.3022 0.057 Uiso 1 1 calc R
C17 C 0.1434(3) -0.3523(3) 0.3989(3) 0.0494(9) Uani 1 1 d .
H17A H 0.2221 -0.3166 0.4341 0.059 Uiso 1 1 calc R
H17B H 0.0944 -0.4091 0.4341 0.059 Uiso 1 1 calc R
C20 C 0.2375(2) 0.0331(2) 0.52050(18) 0.0279(6) Uani 1 1 d .
H20A H 0.2691 -0.0159 0.5285 0.034 Uiso 1 1 calc R
H20B H 0.2324 0.0632 0.5843 0.034 Uiso 1 1 calc R
C22 C 0.3418(3) 0.3533(2) 0.44730(18) 0.0301(6) Uani 1 1 d .
H22A H 0.4245 0.4013 0.4547 0.036 Uiso 1 1 calc R
H22B H 0.3112 0.4025 0.4624 0.036 Uiso 1 1 calc R
C21 C 0.3138(3) 0.2697(2) 0.51720(18) 0.0315(6) Uani 1 1 d .
H21A H 0.2362 0.2412 0.5279 0.038 Uiso 1 1 calc R
H21B H 0.3666 0.3072 0.5797 0.038 Uiso 1 1 calc R
C19 C 0.1195(2) -0.0332(2) 0.45283(17) 0.0251(6) Uani 1 1 d .
H19A H 0.0807 0.0097 0.4567 0.030 Uiso 1 1 calc R
H19B H 0.0723 -0.1066 0.4710 0.030 Uiso 1 1 calc R
C24 C 0.5082(2) 0.1236(2) 0.43714(19) 0.0280(6) Uani 1 1 d .
H24A H 0.4761 0.0449 0.4457 0.034 Uiso 1 1 calc R
H24B H 0.5911 0.1596 0.4481 0.034 Uiso 1 1 calc R
C23 C 0.4753(2) 0.1873(2) 0.51120(18) 0.0302(6) Uani 1 1 d .
H23A H 0.5279 0.2693 0.5209 0.036 Uiso 1 1 calc R
H23B H 0.4781 0.1634 0.5737 0.036 Uiso 1 1 calc R
N1 N 0.24733(18) 0.08377(19) 0.17131(16) 0.0243(5) Uani 1 1 d .
N2 N 0.2251(2) 0.0671(2) 0.08845(16) 0.0283(5) Uani 1 1 d .
C27 C 0.4119(3) -0.1305(3) 0.0827(2) 0.0425(8) Uani 1 1 d .
H27A H 0.3591 -0.1969 0.1073 0.051 Uiso 1 1 calc R
H27B H 0.3843 -0.1441 0.0128 0.051 Uiso 1 1 calc R
C25 C 0.4628(2) 0.0069(2) 0.24244(19) 0.0241(5) Uani 1 1 d .
H25 H 0.4140 -0.0610 0.2687 0.029 Uiso 1 1 calc R
C26 C 0.4133(3) -0.0242(3) 0.1327(2) 0.0343(7) Uani 1 1 d .
H26A H 0.4589 0.0401 0.1025 0.041 Uiso 1 1 calc R
H26B H 0.3356 -0.0385 0.1226 0.041 Uiso 1 1 calc R
C28 C 0.5299(3) -0.1161(3) 0.1008(3) 0.0476(9) Uani 1 1 d .
H28A H 0.5250 -0.1866 0.0724 0.057 Uiso 1 1 calc R
H28B H 0.5807 -0.0556 0.0695 0.057 Uiso 1 1 calc R
C30 C 0.5817(3) 0.0199(3) 0.2577(3) 0.0422(8) Uani 1 1 d .
H30A H 0.6334 0.0849 0.2311 0.051 Uiso 1 1 calc R
H30B H 0.6118 0.0353 0.3273 0.051 Uiso 1 1 calc R
C29 C 0.5784(3) -0.0868(3) 0.2091(3) 0.0511(9) Uani 1 1 d .
H29A H 0.6556 -0.0741 0.2192 0.061 Uiso 1 1 calc R
H29B H 0.5316 -0.1507 0.2391 0.061 Uiso 1 1 calc R
C33 C 0.0600(2) 0.1815(3) 0.2011(2) 0.0333(6) Uani 1 1 d .
H33A H 0.1008 0.1943 0.1474 0.040 Uiso 1 1 calc R
H33B H 0.0401 0.1063 0.2143 0.040 Uiso 1 1 calc R
C32 C 0.1395(2) 0.2711(3) 0.2910(2) 0.0329(6) Uani 1 1 d .
H32 H 0.1597 0.3456 0.2741 0.040 Uiso 1 1 calc R
C31 C 0.0745(3) 0.2583(4) 0.3738(3) 0.0518(9) Uani 1 1 d .
H31A H 0.1241 0.3190 0.4296 0.062 Uiso 1 1 calc R
H31B H 0.0532 0.1857 0.3935 0.062 Uiso 1 1 calc R
C34 C -0.0497(3) 0.1821(3) 0.1701(3) 0.0516(9) Uani 1 1 d .
H34A H -0.0312 0.2520 0.1461 0.062 Uiso 1 1 calc R
H34B H -0.0997 0.1179 0.1169 0.062 Uiso 1 1 calc R
C37 C -0.0943(2) -0.1234(2) 0.29465(19) 0.0274(6) Uani 1 1 d .
H37A H -0.0955 -0.1386 0.3606 0.033 Uiso 1 1 calc R
H37B H -0.0723 -0.0438 0.2978 0.033 Uiso 1 1 calc R
C35 C -0.2172(2) -0.1878(3) 0.1256(2) 0.0362(7) Uani 1 1 d .
H35A H -0.2938 -0.2416 0.0877 0.043 Uiso 1 1 calc R
H35B H -0.1998 -0.1110 0.1203 0.043 Uiso 1 1 calc R
C38 C -0.0059(2) -0.1435(2) 0.25368(18) 0.0246(6) Uani 1 1 d .
H38 H -0.0295 -0.2234 0.2556 0.029 Uiso 1 1 calc R
C39 C -0.0100(2) -0.1334(2) 0.14574(18) 0.0240(5) Uani 1 1 d .
H39A H 0.0169 -0.0544 0.1404 0.029 Uiso 1 1 calc R
H39B H 0.0413 -0.1545 0.1201 0.029 Uiso 1 1 calc R
C40 C -0.1314(2) -0.2103(3) 0.0845(2) 0.0343(7) Uani 1 1 d .
H40A H -0.1315 -0.1969 0.0180 0.041 Uiso 1 1 calc R
H40B H -0.1543 -0.2899 0.0827 0.041 Uiso 1 1 calc R
C42 C -0.0337(4) 0.2635(4) 0.3436(3) 0.0620(12) Uani 1 1 d .
H42A H -0.0755 0.2502 0.3967 0.074 Uiso 1 1 calc R
H42B H -0.0120 0.3394 0.3314 0.074 Uiso 1 1 calc R
C41 C -0.1117(3) 0.1747(4) 0.2520(4) 0.0721(14) Uani 1 1 d .
H41A H -0.1433 0.0987 0.2674 0.086 Uiso 1 1 calc R
H41B H -0.1751 0.1859 0.2313 0.086 Uiso 1 1 calc R
C1X C 0.0933(3) 0.5004(3) 0.9714(2) 0.0425(8) Uani 1 1 d .
H1X H 0.1563 0.5012 0.9518 0.051 Uiso 1 1 calc R
C3X C -0.0175(3) 0.5901(3) 0.9922(2) 0.0404(7) Uani 1 1 d .
H3X H -0.0291 0.6510 0.9867 0.048 Uiso 1 1 calc R
C2X C 0.0765(3) 0.5916(3) 0.9636(2) 0.0440(8) Uani 1 1 d .
H2X H 0.1284 0.6536 0.9391 0.053 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'
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'
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
N1 Fe1 P5 178.90(7) .
N1 Fe1 P4 95.06(8) .
P5 Fe1 P4 85.51(4) .
N1 Fe1 P2 93.84(8) .
P5 Fe1 P2 85.06(4) .
P4 Fe1 P2 118.72(4) .
N1 Fe1 P3 97.18(9) .
P5 Fe1 P3 83.42(5) .
P4 Fe1 P3 114.55(4) .
P2 Fe1 P3 124.14(3) .
C22 P2 C32 103.94(14) .
C22 P2 C1 98.34(12) .
C32 P2 C1 98.16(13) .
C22 P2 Fe1 109.64(10) .
C32 P2 Fe1 122.53(11) .
C1 P2 Fe1 120.62(8) .
C19 P3 C38 101.71(12) .
C19 P3 C13 99.08(12) .
C38 P3 C13 98.28(12) .
C19 P3 Fe1 108.00(10) .
C38 P3 Fe1 127.30(10) .
C13 P3 Fe1 118.10(9) .
C24 P4 C7 100.49(14) .
C24 P4 C25 98.57(12) .
C7 P4 C25 100.11(13) .
C24 P4 Fe1 109.29(10) .
C7 P4 Fe1 123.90(10) .
C25 P4 Fe1 120.15(9) .
C21 P5 C23 105.84(14) .
C21 P5 C20 102.62(13) .
C23 P5 C20 103.54(13) .
C21 P5 Fe1 114.13(9) .
C23 P5 Fe1 114.41(9) .
C20 P5 Fe1 114.98(9) .
C35 C36 C37 112.5(2) .
C35 C36 H36A 109.1 .
C37 C36 H36A 109.1 .
C35 C36 H36B 109.1 .
C37 C36 H36B 109.1 .
H36A C36 H36B 107.8 .
C6 C1 C2 110.0(2) .
C6 C1 P2 112.78(18) .
C2 C1 P2 116.55(18) .
C6 C1 H1 105.5 .
C2 C1 H1 105.5 .
P2 C1 H1 105.5 .
C11 C12 C7 114.0(3) .
C11 C12 H12A 108.7 .
C7 C12 H12A 108.7 .
C11 C12 H12B 108.7 .
C7 C12 H12B 108.7 .
H12A C12 H12B 107.6 .
C1 C6 C5 112.3(2) .
C1 C6 H6A 109.2 .
C5 C6 H6A 109.2 .
C1 C6 H6B 109.2 .
C5 C6 H6B 109.2 .
H6A C6 H6B 107.9 .
C4 C5 C6 111.5(2) .
C4 C5 H5A 109.3 .
C6 C5 H5A 109.3 .
C4 C5 H5B 109.3 .
C6 C5 H5B 109.3 .
H5A C5 H5B 108.0 .
C2 C3 C4 112.5(3) .
C2 C3 H3A 109.1 .
C4 C3 H3A 109.1 .
C2 C3 H3B 109.1 .
C4 C3 H3B 109.1 .
H3A C3 H3B 107.8 .
C5 C4 C3 110.6(2) .
C5 C4 H4A 109.5 .
C3 C4 H4A 109.5 .
C5 C4 H4B 109.5 .
C3 C4 H4B 109.5 .
H4A C4 H4B 108.1 .
C3 C2 C1 111.7(2) .
C3 C2 H2A 109.3 .
C1 C2 H2A 109.3 .
C3 C2 H2B 109.3 .
C1 C2 H2B 109.3 .
H2A C2 H2B 108.0 .
C8 C7 C12 109.7(3) .
C8 C7 P4 116.1(2) .
C12 C7 P4 112.4(2) .
C8 C7 H7 105.9 .
C12 C7 H7 105.9 .
P4 C7 H7 105.9 .
C11 C10 C9 111.2(3) .
C11 C10 H10A 109.4 .
C9 C10 H10A 109.4 .
C11 C10 H10B 109.4 .
C9 C10 H10B 109.4 .
H10A C10 H10B 108.0 .
C7 C8 C9 112.6(3) .
C7 C8 H8A 109.1 .
C9 C8 H8A 109.1 .
C7 C8 H8B 109.1 .
C9 C8 H8B 109.1 .
H8A C8 H8B 107.8 .
C8 C9 C10 109.4(3) .
C8 C9 H9A 109.8 .
C10 C9 H9A 109.8 .
C8 C9 H9B 109.8 .
C10 C9 H9B 109.8 .
H9A C9 H9B 108.2 .
C10 C11 C12 112.3(3) .
C10 C11 H11A 109.2 .
C12 C11 H11A 109.2 .
C10 C11 H11B 109.2 .
C12 C11 H11B 109.2 .
H11A C11 H11B 107.9 .
C13 C14 C15 111.7(2) .
C13 C14 H14A 109.3 .
C15 C14 H14A 109.3 .
C13 C14 H14B 109.3 .
C15 C14 H14B 109.3 .
H14A C14 H14B 107.9 .
C14 C13 C18 110.2(2) .
C14 C13 P3 111.32(18) .
C18 C13 P3 116.7(2) .
C14 C13 H13 105.9 .
C18 C13 H13 105.9 .
P3 C13 H13 105.9 .
C16 C15 C14 110.7(3) .
C16 C15 H15A 109.5 .
C14 C15 H15A 109.5 .
C16 C15 H15B 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 108.1 .
C17 C18 C13 112.5(3) .
C17 C18 H18A 109.1 .
C13 C18 H18A 109.1 .
C17 C18 H18B 109.1 .
C13 C18 H18B 109.1 .
H18A C18 H18B 107.8 .
C17 C16 C15 110.7(3) .
C17 C16 H16A 109.5 .
C15 C16 H16A 109.5 .
C17 C16 H16B 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 108.1 .
C16 C17 C18 111.7(3) .
C16 C17 H17A 109.3 .
C18 C17 H17A 109.3 .
C16 C17 H17B 109.3 .
C18 C17 H17B 109.3 .
H17A C17 H17B 107.9 .
C19 C20 P5 105.56(18) .
C19 C20 H20A 110.6 .
P5 C20 H20A 110.6 .
C19 C20 H20B 110.6 .
P5 C20 H20B 110.6 .
H20A C20 H20B 108.8 .
C21 C22 P2 109.47(19) .
C21 C22 H22A 109.8 .
P2 C22 H22A 109.8 .
C21 C22 H22B 109.8 .
P2 C22 H22B 109.8 .
H22A C22 H22B 108.2 .
C22 C21 P5 107.08(17) .
C22 C21 H21A 110.3 .
P5 C21 H21A 110.3 .
C22 C21 H21B 110.3 .
P5 C21 H21B 110.3 .
H21A C21 H21B 108.6 .
C20 C19 P3 106.46(18) .
C20 C19 H19A 110.4 .
P3 C19 H19A 110.4 .
C20 C19 H19B 110.4 .
P3 C19 H19B 110.4 .
H19A C19 H19B 108.6 .
C23 C24 P4 109.85(18) .
C23 C24 H24A 109.7 .
P4 C24 H24A 109.7 .
C23 C24 H24B 109.7 .
P4 C24 H24B 109.7 .
H24A C24 H24B 108.2 .
C24 C23 P5 106.87(17) .
C24 C23 H23A 110.3 .
P5 C23 H23A 110.3 .
C24 C23 H23B 110.3 .
P5 C23 H23B 110.3 .
H23A C23 H23B 108.6 .
N2 N1 Fe1 178.9(2) .
C28 C27 C26 111.6(3) .
C28 C27 H27A 109.3 .
C26 C27 H27A 109.3 .
C28 C27 H27B 109.3 .
C26 C27 H27B 109.3 .
H27A C27 H27B 108.0 .
C26 C25 C30 108.7(2) .
C26 C25 P4 114.22(19) .
C30 C25 P4 116.3(2) .
C26 C25 H25 105.5 .
C30 C25 H25 105.5 .
P4 C25 H25 105.5 .
C25 C26 C27 112.3(3) .
C25 C26 H26A 109.1 .
C27 C26 H26A 109.1 .
C25 C26 H26B 109.1 .
C27 C26 H26B 109.1 .
H26A C26 H26B 107.9 .
C29 C28 C27 110.5(3) .
C29 C28 H28A 109.6 .
C27 C28 H28A 109.6 .
C29 C28 H28B 109.6 .
C27 C28 H28B 109.6 .
H28A C28 H28B 108.1 .
C29 C30 C25 112.1(3) .
C29 C30 H30A 109.2 .
C25 C30 H30A 109.2 .
C29 C30 H30B 109.2 .
C25 C30 H30B 109.2 .
H30A C30 H30B 107.9 .
C28 C29 C30 111.4(3) .
C28 C29 H29A 109.3 .
C30 C29 H29A 109.3 .
C28 C29 H29B 109.3 .
C30 C29 H29B 109.3 .
H29A C29 H29B 108.0 .
C34 C33 C32 113.7(3) .
C34 C33 H33A 108.8 .
C32 C33 H33A 108.8 .
C34 C33 H33B 108.8 .
C32 C33 H33B 108.8 .
H33A C33 H33B 107.7 .
C33 C32 C31 109.6(3) .
C33 C32 P2 111.12(19) .
C31 C32 P2 116.4(2) .
C33 C32 H32 106.3 .
C31 C32 H32 106.3 .
P2 C32 H32 106.3 .
C32 C31 C42 111.6(3) .
C32 C31 H31A 109.3 .
C42 C31 H31A 109.3 .
C32 C31 H31B 109.3 .
C42 C31 H31B 109.3 .
H31A C31 H31B 108.0 .
C41 C34 C33 112.2(3) .
C41 C34 H34A 109.2 .
C33 C34 H34A 109.2 .
C41 C34 H34B 109.2 .
C33 C34 H34B 109.2 .
H34A C34 H34B 107.9 .
C36 C37 C38 111.4(2) .
C36 C37 H37A 109.4 .
C38 C37 H37A 109.4 .
C36 C37 H37B 109.4 .
C38 C37 H37B 109.4 .
H37A C37 H37B 108.0 .
C40 C35 C36 110.8(2) .
C40 C35 H35A 109.5 .
C36 C35 H35A 109.5 .
C40 C35 H35B 109.5 .
C36 C35 H35B 109.5 .
H35A C35 H35B 108.1 .
C37 C38 C39 111.3(2) .
C37 C38 P3 115.13(18) .
C39 C38 P3 111.37(18) .
C37 C38 H38 106.1 .
C39 C38 H38 106.1 .
P3 C38 H38 106.1 .
C40 C39 C38 111.8(2) .
C40 C39 H39A 109.2 .
C38 C39 H39A 109.2 .
C40 C39 H39B 109.2 .
C38 C39 H39B 109.2 .
H39A C39 H39B 107.9 .
C35 C40 C39 111.8(2) .
C35 C40 H40A 109.3 .
C39 C40 H40A 109.3 .
C35 C40 H40B 109.3 .
C39 C40 H40B 109.3 .
H40A C40 H40B 107.9 .
C41 C42 C31 111.6(3) .
C41 C42 H42A 109.3 .
C31 C42 H42A 109.3 .
C41 C42 H42B 109.3 .
C31 C42 H42B 109.3 .
H42A C42 H42B 108.0 .
C34 C41 C42 112.3(3) .
C34 C41 H41A 109.1 .
C42 C41 H41A 109.1 .
C34 C41 H41B 109.1 .
C42 C41 H41B 109.1 .
H41A C41 H41B 107.9 .
C3X C1X C2X 120.1(3) 2_567
C3X C1X H1X 120.0 2_567
C2X C1X H1X 120.0 .
C1X C3X C2X 120.0(3) 2_567
C1X C3X H3X 120.0 2_567
C2X C3X H3X 120.0 .
C3X C2X C1X 120.0(3) .
C3X C2X H2X 120.0 .
C1X C2X H2X 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.812(2) .
Fe1 P5 2.1430(9) .
Fe1 P4 2.1991(8) .
Fe1 P2 2.2105(9) .
Fe1 P3 2.2301(12) .
P2 C22 1.864(3) .
P2 C32 1.876(3) .
P2 C1 1.894(3) .
P3 C19 1.862(2) .
P3 C38 1.880(3) .
P3 C13 1.893(3) .
P4 C24 1.867(3) .
P4 C7 1.878(3) .
P4 C25 1.883(3) .
P5 C21 1.841(3) .
P5 C23 1.844(3) .
P5 C20 1.845(3) .
C36 C35 1.511(4) .
C36 C37 1.523(4) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C1 C6 1.521(3) .
C1 C2 1.527(4) .
C1 H1 0.9800 .
C12 C11 1.515(4) .
C12 C7 1.519(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C6 C5 1.534(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C5 C4 1.513(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C3 C2 1.519(4) .
C3 C4 1.520(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C7 C8 1.500(4) .
C7 H7 0.9800 .
C10 C11 1.484(5) .
C10 C9 1.559(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C8 C9 1.527(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C14 C13 1.529(4) .
C14 C15 1.537(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C13 C18 1.534(4) .
C13 H13 0.9800 .
C15 C16 1.520(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C18 C17 1.528(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C16 C17 1.506(5) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C20 C19 1.527(4) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C22 C21 1.521(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C24 C23 1.531(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
N1 N2 1.134(3) .
C27 C28 1.512(5) .
C27 C26 1.536(4) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C25 C26 1.529(4) .
C25 C30 1.531(4) .
C25 H25 0.9800 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C28 C29 1.508(5) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C30 C29 1.521(5) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C33 C34 1.517(4) .
C33 C32 1.517(4) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C32 C31 1.517(4) .
C32 H32 0.9800 .
C31 C42 1.528(5) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C34 C41 1.488(6) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C37 C38 1.526(3) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C35 C40 1.509(4) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C38 C39 1.532(3) .
C38 H38 0.9800 .
C39 C40 1.530(4) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C42 C41 1.524(7) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C1X C3X 1.363(5) 2_567
C1X C2X 1.389(5) .
C1X H1X 0.9300 .
C3X C1X 1.363(5) 2_567
C3X C2X 1.382(4) .
C3X H3X 0.9300 .
C2X H2X 0.9300 .
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
N1 Fe1 P2 C22 -167.96(12) .
P5 Fe1 P2 C22 12.08(10) .
P4 Fe1 P2 C22 -70.05(11) .
P3 Fe1 P2 C22 90.68(11) .
N1 Fe1 P2 C32 69.97(14) .
P5 Fe1 P2 C32 -109.99(12) .
P4 Fe1 P2 C32 167.88(11) .
P3 Fe1 P2 C32 -31.39(12) .
N1 Fe1 P2 C1 -55.00(12) .
P5 Fe1 P2 C1 125.04(10) .
P4 Fe1 P2 C1 42.92(10) .
P3 Fe1 P2 C1 -156.35(9) .
N1 Fe1 P3 C19 -156.79(11) .
P5 Fe1 P3 C19 22.28(9) .
P4 Fe1 P3 C19 104.27(10) .
P2 Fe1 P3 C19 -57.18(10) .
N1 Fe1 P3 C38 -35.74(13) .
P5 Fe1 P3 C38 143.34(11) .
P4 Fe1 P3 C38 -134.67(10) .
P2 Fe1 P3 C38 63.88(11) .
N1 Fe1 P3 C13 92.01(12) .
P5 Fe1 P3 C13 -88.92(10) .
P4 Fe1 P3 C13 -6.93(10) .
P2 Fe1 P3 C13 -168.38(9) .
N1 Fe1 P4 C24 -166.71(12) .
P5 Fe1 P4 C24 14.23(10) .
P2 Fe1 P4 C24 96.09(11) .
P3 Fe1 P4 C24 -66.43(11) .
N1 Fe1 P4 C7 75.41(14) .
P5 Fe1 P4 C7 -103.65(13) .
P2 Fe1 P4 C7 -21.78(13) .
P3 Fe1 P4 C7 175.69(12) .
N1 Fe1 P4 C25 -54.01(12) .
P5 Fe1 P4 C25 126.93(10) .
P2 Fe1 P4 C25 -151.21(10) .
P3 Fe1 P4 C25 46.27(10) .
N1 Fe1 P5 C21 7(4) .
P4 Fe1 P5 C21 128.20(11) .
P2 Fe1 P5 C21 8.82(11) .
P3 Fe1 P5 C21 -116.41(11) .
N1 Fe1 P5 C23 -115(4) .
P4 Fe1 P5 C23 6.09(11) .
P2 Fe1 P5 C23 -113.30(11) .
P3 Fe1 P5 C23 121.47(11) .
N1 Fe1 P5 C20 125(4) .
P4 Fe1 P5 C20 -113.59(11) .
P2 Fe1 P5 C20 127.03(11) .
P3 Fe1 P5 C20 1.79(11) .
C22 P2 C1 C6 -169.88(19) .
C32 P2 C1 C6 -64.4(2) .
Fe1 P2 C1 C6 71.3(2) .
C22 P2 C1 C2 -41.3(2) .
C32 P2 C1 C2 64.2(2) .
Fe1 P2 C1 C2 -160.06(18) .
C2 C1 C6 C5 54.9(3) .
P2 C1 C6 C5 -173.12(19) .
C1 C6 C5 C4 -55.6(3) .
C6 C5 C4 C3 54.1(3) .
C2 C3 C4 C5 -54.7(3) .
C4 C3 C2 C1 55.5(3) .
C6 C1 C2 C3 -54.6(3) .
P2 C1 C2 C3 175.5(2) .
C11 C12 C7 C8 52.4(4) .
C11 C12 C7 P4 -176.8(2) .
C24 P4 C7 C8 -50.7(3) .
C25 P4 C7 C8 -151.4(2) .
Fe1 P4 C7 C8 71.3(3) .
C24 P4 C7 C12 -178.2(2) .
C25 P4 C7 C12 81.1(2) .
Fe1 P4 C7 C12 -56.2(3) .
C12 C7 C8 C9 -55.5(4) .
P4 C7 C8 C9 175.6(2) .
C7 C8 C9 C10 57.5(4) .
C11 C10 C9 C8 -55.6(4) .
C9 C10 C11 C12 53.3(4) .
C7 C12 C11 C10 -52.6(4) .
C15 C14 C13 C18 -54.0(3) .
C15 C14 C13 P3 174.77(19) .
C19 P3 C13 C14 163.26(19) .
C38 P3 C13 C14 59.9(2) .
Fe1 P3 C13 C14 -80.63(19) .
C19 P3 C13 C18 35.5(2) .
C38 P3 C13 C18 -67.9(2) .
Fe1 P3 C13 C18 151.61(18) .
C13 C14 C15 C16 57.1(3) .
C14 C13 C18 C17 52.6(3) .
P3 C13 C18 C17 -179.1(2) .
C14 C15 C16 C17 -57.5(4) .
C15 C16 C17 C18 56.2(4) .
C13 C18 C17 C16 -54.3(4) .
C21 P5 C20 C19 93.7(2) .
C23 P5 C20 C19 -156.30(18) .
Fe1 P5 C20 C19 -30.8(2) .
C32 P2 C22 C21 97.4(2) .
C1 P2 C22 C21 -161.9(2) .
Fe1 P2 C22 C21 -35.2(2) .
P2 C22 C21 P5 40.3(2) .
C23 P5 C21 C22 94.5(2) .
C20 P5 C21 C22 -157.2(2) .
Fe1 P5 C21 C22 -32.2(2) .
P5 C20 C19 P3 46.4(2) .
C38 P3 C19 C20 176.78(19) .
C13 P3 C19 C20 76.3(2) .
Fe1 P3 C19 C20 -47.3(2) .
C7 P4 C24 C23 95.5(2) .
C25 P4 C24 C23 -162.51(19) .
Fe1 P4 C24 C23 -36.3(2) .
P4 C24 C23 P5 39.2(2) .
C21 P5 C23 C24 -155.71(19) .
C20 P5 C23 C24 96.7(2) .
Fe1 P5 C23 C24 -29.2(2) .
P5 Fe1 N1 N2 40(14) .
P4 Fe1 N1 N2 -81(12) .
P2 Fe1 N1 N2 38(12) .
P3 Fe1 N1 N2 163(12) .
C24 P4 C25 C26 175.0(2) .
C7 P4 C25 C26 -82.7(2) .
Fe1 P4 C25 C26 56.7(2) .
C24 P4 C25 C30 -57.1(2) .
C7 P4 C25 C30 45.3(2) .
Fe1 P4 C25 C30 -175.34(19) .
C30 C25 C26 C27 54.4(3) .
P4 C25 C26 C27 -173.8(2) .
C28 C27 C26 C25 -55.5(4) .
C26 C27 C28 C29 55.1(4) .
C26 C25 C30 C29 -55.6(4) .
P4 C25 C30 C29 173.8(2) .
C27 C28 C29 C30 -56.2(4) .
C25 C30 C29 C28 57.7(4) .
C34 C33 C32 C31 54.1(4) .
C34 C33 C32 P2 -175.8(2) .
C22 P2 C32 C33 -164.1(2) .
C1 P2 C32 C33 95.2(2) .
Fe1 P2 C32 C33 -39.4(3) .
C22 P2 C32 C31 -37.6(3) .
C1 P2 C32 C31 -138.4(3) .
Fe1 P2 C32 C31 87.1(3) .
C33 C32 C31 C42 -55.1(4) .
P2 C32 C31 C42 177.7(3) .
C32 C33 C34 C41 -52.8(4) .
C35 C36 C37 C38 -54.8(3) .
C37 C36 C35 C40 55.7(3) .
C36 C37 C38 C39 52.8(3) .
C36 C37 C38 P3 -179.3(2) .
C19 P3 C38 C37 29.6(2) .
C13 P3 C38 C37 130.8(2) .
Fe1 P3 C38 C37 -94.1(2) .
C19 P3 C38 C39 157.52(19) .
C13 P3 C38 C39 -101.3(2) .
Fe1 P3 C38 C39 33.8(2) .
C37 C38 C39 C40 -53.0(3) .
P3 C38 C39 C40 177.10(19) .
C36 C35 C40 C39 -55.2(3) .
C38 C39 C40 C35 54.5(3) .
C32 C31 C42 C41 55.3(4) .
C33 C34 C41 C42 51.2(5) .
C31 C42 C41 C34 -53.0(5) .
C1X C3X C2X C1X 0.4(6) 2_567
C3X C1X C2X C3X -0.4(6) 2_567
