#------------------------------------------------------------------------------
#$Date: 2021-01-01 02:33:44 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135495.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_4135495
loop_
_publ_author_name
'Liu, Jianguo'
'Song, Heng'
'Wang, Tianlin'
'Jia, Jiong'
'Tong, Qing-Xiao'
'Tung, Chen-Ho'
'Wang, Wenguang'
_publ_section_title
;
 Iron-Catalyzed Regiodivergent Hydrostannation of Alkynes: Intermediacy of
 Fe(IV)--H versus Fe(II)--Vinylidene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11448
_journal_year                    2020
_chemical_formula_moiety         'C36 H36 Fe N P'
_chemical_formula_sum            'C36 H36 Fe N P'
_chemical_formula_weight         569.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-08-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                100.883(2)
_cell_angle_beta                 90.650(2)
_cell_angle_gamma                113.739(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2056(4)
_cell_length_b                   11.5487(4)
_cell_length_c                   13.9039(3)
_cell_measurement_reflns_used    8311
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.1360
_cell_measurement_theta_min      4.2490
_cell_volume                     1466.13(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     52.00 115.00   1.00    0.10    --   48.45  40.00-172.00   63
  2  ω    110.00 176.00   1.00    0.57    --  106.49  40.00-172.00   66
  3  ω    140.00 176.00   1.00    0.57    --  106.49  19.00 -60.00   36
  4  ω     95.00 135.00   1.00    0.57    --  106.49  19.00 -60.00   40
  5  ω     96.00 173.00   1.00    0.57    --  106.49  19.00  90.00   77
  6  ω     65.00 106.00   1.00    0.57    --  106.49 -99.00 -90.00   41
  7  ω     37.00 108.00   1.00    0.57    --  106.49-113.00-102.62   71
  8  ω     42.00 107.00   1.00    0.57    --  106.49-125.00  60.00   65
  9  ω     48.00 106.00   1.00    0.57    --  106.49-125.00  90.00   58
 10  ω     71.00 108.00   1.00    0.57    --  106.49-113.00 120.47   37
 11  ω     42.00  68.00   1.00    0.57    --  106.49-113.00 120.47   26
 12  ω     34.00  68.00   1.00    0.57    --  106.49 -99.00 120.00   34
 13  ω     74.00 106.00   1.00    0.57    --  106.49 -99.00 120.00   32
 14  ω     34.00 103.00   1.00    0.57    --  106.49 -99.00 -30.00   69
 15  ω     34.00 103.00   1.00    0.57    --  106.49 -99.00-180.00   69
 16  ω     34.00  62.00   1.00    0.57    --  106.49 -99.00 -90.00   28
 17  ω     39.00  66.00   1.00    0.57    --  106.49 -57.00 -30.00   27
 18  ω      7.00  42.00   1.00    0.10    --   48.45 -40.00  33.00   35
 19  ω    -24.00   2.00   1.00    0.10    --   48.45 -40.00  33.00   26
 20  ω     34.00  62.00   1.00    0.57    --  106.49 -57.00-180.00   28
 21  ω    -18.00  27.00   1.00    0.10    --  -48.45  19.00 -30.00   45
 22  ω    -44.00  24.00   1.00    0.10    --  -48.45  40.00-172.00   68
 23  ω    -41.00 -13.00   1.00    0.57    --  -86.25  40.00-172.00   28
 24  ω    -39.00 -13.00   1.00    0.57    --  -86.25  38.00 -90.00   26
 25  ω    -66.00 -17.00   1.00    0.57    --  -86.25  57.00 150.00   49
 26  ω   -110.00 -81.00   1.00    0.57    --  -86.25 -40.00  33.00   29
 27  ω   -159.00-116.00   1.00    0.57    --  -86.25 -40.00  33.00   43
 28  ω   -115.00 -73.00   1.00    0.10    --  -48.45-125.00 -30.00   42
 29  ω   -147.00 -74.00   1.00    0.57    --  -86.25-125.00-150.00   73
 30  ω   -119.00 -36.00   1.00    0.10    --  -48.45 -40.00  33.00   83
 31  ω    -81.00 -15.00   1.00    0.57    --  -86.25 125.00-120.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1527388000
_diffrn_orient_matrix_UB_12      0.0124856000
_diffrn_orient_matrix_UB_13      -0.0201534000
_diffrn_orient_matrix_UB_21      -0.0199909000
_diffrn_orient_matrix_UB_22      -0.1104018000
_diffrn_orient_matrix_UB_23      0.0535228000
_diffrn_orient_matrix_UB_31      -0.0610277000
_diffrn_orient_matrix_UB_32      -0.0994186000
_diffrn_orient_matrix_UB_33      -0.0978831000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15207
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.236
_diffrn_reflns_theta_min         4.279
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.817
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic intense red'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.0044(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0378
_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)+(0.0565P)²+0.3290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5336
_reflns_number_total             5738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11448_si_002.cif
_cod_data_source_block           7
_cod_original_cell_volume        1466.13(9)
_cod_database_code               4135495
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         FePNC
_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.
;
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.644
_diffrn_oxdiff_digest_frames
;
01a761f66437f4e9efb18be0ec73cecb5b0148090e5
;
_diffrn_oxdiff_digest_hkl
;
01577f1512d5272c4d25e11a45472835bcbd8b
;
_reflns_odcompleteness_completeness 98.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C28(H28), C30(H30), C14(H14), C32(H32), C22(H22),
 C13(H13), C20(H20), C21(H21), C27(H27), C18(H18), C34(H34), C24(H24), C36(H36),
  C26(H26), C33(H33), C19(H19), C25(H25), C35(H35)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.307
_oxdiff_exptl_absorpt_empirical_full_min 0.744
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 0.23381(3) 0.65898(3) 0.25282(2) 0.02311(11) Uani 1 1 d . . . . .
P1 P 0.45469(5) 0.68195(4) 0.26540(3) 0.02432(12) Uani 1 1 d . . . . .
N1 N 0.27155(18) 0.73627(15) 0.39830(11) 0.0245(3) Uani 1 1 d . . . . .
C11 C 0.4147(2) 0.79419(17) 0.44591(13) 0.0243(4) Uani 1 1 d . . . . .
C12 C 0.5203(2) 0.77317(17) 0.39178(13) 0.0260(4) Uani 1 1 d . . . . .
C16 C 0.4482(2) 0.86640(18) 0.54151(14) 0.0293(4) Uani 1 1 d . . . . .
H16 H 0.3772 0.8802 0.5769 0.035 Uiso 1 1 calc R . . . .
C1 C 0.1005(2) 0.5303(2) 0.13007(14) 0.0333(4) Uani 1 1 d . . . . .
C29 C 0.2125(2) 0.59402(17) 0.36639(13) 0.0250(4) Uani 1 1 d . . . . .
C2 C 0.0162(2) 0.5680(2) 0.20037(14) 0.0309(4) Uani 1 1 d . . . . .
C15 C 0.5887(2) 0.91782(19) 0.58371(15) 0.0345(5) Uani 1 1 d . . . . .
H15 H 0.6126 0.9686 0.6471 0.041 Uiso 1 1 calc R . . . .
C3 C 0.0648(2) 0.7042(2) 0.21566(14) 0.0341(5) Uani 1 1 d . . . . .
C28 C 0.6840(2) 0.7409(2) 0.13945(15) 0.0359(5) Uani 1 1 d . . . . .
H28 H 0.6826 0.6596 0.1384 0.043 Uiso 1 1 calc R . . . .
C30 C 0.1729(2) 0.51435(18) 0.42914(13) 0.0269(4) Uani 1 1 d . . . . .
H30 H 0.1841 0.5508 0.4960 0.032 Uiso 1 1 calc R . . . .
C5 C 0.1988(2) 0.6447(2) 0.10256(14) 0.0373(5) Uani 1 1 d . . . . .
C4 C 0.1768(2) 0.7534(2) 0.15499(15) 0.0367(5) Uani 1 1 d . . . . .
C31 C 0.1128(2) 0.37304(18) 0.39917(14) 0.0278(4) Uani 1 1 d . . . . .
C14 C 0.6939(2) 0.8942(2) 0.53229(16) 0.0347(5) Uani 1 1 d . . . . .
H14 H 0.7872 0.9263 0.5622 0.042 Uiso 1 1 calc R . . . .
C32 C 0.0326(2) 0.2960(2) 0.46178(17) 0.0371(5) Uani 1 1 d . . . . .
H32 H 0.0236 0.3349 0.5248 0.044 Uiso 1 1 calc R . . . .
C22 C 0.5234(2) 0.5008(2) 0.34202(16) 0.0338(4) Uani 1 1 d . . . . .
H22 H 0.5452 0.5582 0.4026 0.041 Uiso 1 1 calc R . . . .
C23 C 0.5911(2) 0.7804(2) 0.19467(14) 0.0299(4) Uani 1 1 d . . . . .
C13 C 0.6603(2) 0.82252(19) 0.43594(15) 0.0321(4) Uani 1 1 d . . . . .
H13 H 0.7313 0.8077 0.4012 0.039 Uiso 1 1 calc R . . . .
C17 C 0.4875(2) 0.53642(19) 0.25856(14) 0.0280(4) Uani 1 1 d . . . . .
C20 C 0.4961(3) 0.2945(2) 0.24635(18) 0.0411(5) Uani 1 1 d . . . . .
H20 H 0.4983 0.2140 0.2426 0.049 Uiso 1 1 calc R . . . .
C21 C 0.5269(3) 0.3808(2) 0.33597(17) 0.0399(5) Uani 1 1 d . . . . .
H21 H 0.5501 0.3582 0.3925 0.048 Uiso 1 1 calc R . . . .
C27 C 0.7792(3) 0.8227(3) 0.08565(17) 0.0464(6) Uani 1 1 d . . . . .
H27 H 0.8407 0.7952 0.0487 0.056 Uiso 1 1 calc R . . . .
C18 C 0.4569(2) 0.4479(2) 0.16810(15) 0.0330(4) Uani 1 1 d . . . . .
H18 H 0.4330 0.4696 0.1113 0.040 Uiso 1 1 calc R . . . .
C34 C -0.0215(3) 0.1027(2) 0.33880(19) 0.0428(5) Uani 1 1 d . . . . .
H34 H -0.0694 0.0134 0.3178 0.051 Uiso 1 1 calc R . . . .
C24 C 0.5974(3) 0.9039(2) 0.19607(19) 0.0444(5) Uani 1 1 d . . . . .
H24 H 0.5366 0.9321 0.2332 0.053 Uiso 1 1 calc R . . . .
C36 C 0.1300(2) 0.3103(2) 0.30648(16) 0.0362(5) Uani 1 1 d . . . . .
H36 H 0.1869 0.3588 0.2643 0.043 Uiso 1 1 calc R . . . .
C26 C 0.7839(3) 0.9432(3) 0.08631(17) 0.0491(6) Uani 1 1 d . . . . .
H26 H 0.8471 0.9965 0.0494 0.059 Uiso 1 1 calc R . . . .
C33 C -0.0339(3) 0.1628(2) 0.43176(19) 0.0445(5) Uani 1 1 d . . . . .
H33 H -0.0874 0.1132 0.4746 0.053 Uiso 1 1 calc R . . . .
C19 C 0.4619(2) 0.3287(2) 0.16228(17) 0.0383(5) Uani 1 1 d . . . . .
H19 H 0.4423 0.2715 0.1018 0.046 Uiso 1 1 calc R . . . .
C25 C 0.6936(3) 0.9849(3) 0.1425(2) 0.0539(7) Uani 1 1 d . . . . .
H25 H 0.6973 1.0671 0.1443 0.065 Uiso 1 1 calc R . . . .
C7 C -0.1054(3) 0.4796(3) 0.24649(17) 0.0467(6) Uani 1 1 d . . . . .
H7A H -0.1000 0.3973 0.2392 0.070 Uiso 1 1 calc GR . . . .
H7B H -0.1952 0.4679 0.2147 0.070 Uiso 1 1 calc GR . . . .
H7C H -0.0990 0.5168 0.3151 0.070 Uiso 1 1 calc GR . . . .
C35 C 0.0628(3) 0.1770(2) 0.27739(18) 0.0427(5) Uani 1 1 d . . . . .
H35 H 0.0747 0.1369 0.2156 0.051 Uiso 1 1 calc R . . . .
C6 C 0.0777(3) 0.3948(3) 0.08262(19) 0.0515(7) Uani 1 1 d . . . . .
H6A H 0.1689 0.3891 0.0794 0.077 Uiso 1 1 calc GR . . . .
H6B H 0.0309 0.3726 0.0173 0.077 Uiso 1 1 calc GR . . . .
H6C H 0.0186 0.3359 0.1208 0.077 Uiso 1 1 calc GR . . . .
C8 C 0.0071(3) 0.7854(3) 0.28371(18) 0.0527(7) Uani 1 1 d . . . . .
H8A H -0.0466 0.7372 0.3300 0.079 Uiso 1 1 calc GR . . . .
H8B H -0.0547 0.8087 0.2463 0.079 Uiso 1 1 calc GR . . . .
H8C H 0.0855 0.8625 0.3185 0.079 Uiso 1 1 calc GR . . . .
C10 C 0.2968(3) 0.6484(4) 0.02227(17) 0.0606(8) Uani 1 1 d . . . . .
H10A H 0.3810 0.7286 0.0373 0.091 Uiso 1 1 calc GR . . . .
H10B H 0.2475 0.6415 -0.0392 0.091 Uiso 1 1 calc GR . . . .
H10C H 0.3246 0.5775 0.0174 0.091 Uiso 1 1 calc GR . . . .
C9 C 0.2399(4) 0.8886(3) 0.1371(2) 0.0642(8) Uani 1 1 d . . . . .
H9A H 0.2481 0.9489 0.1972 0.096 Uiso 1 1 calc GR . . . .
H9B H 0.1785 0.8961 0.0880 0.096 Uiso 1 1 calc GR . . . .
H9C H 0.3334 0.9073 0.1146 0.096 Uiso 1 1 calc GR . . . .
H1 H 0.213(3) 0.764(2) 0.4292(17) 0.031(6) 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
C C 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
N1 Fe1 P1 84.41(5) . . ?
N1 Fe1 C1 151.58(8) . . ?
N1 Fe1 C2 114.26(7) . . ?
N1 Fe1 C3 100.66(7) . . ?
N1 Fe1 C5 159.47(9) . . ?
N1 Fe1 C4 120.15(8) . . ?
C1 Fe1 P1 117.59(6) . . ?
C1 Fe1 C2 40.11(8) . . ?
C1 Fe1 C4 67.48(9) . . ?
C29 Fe1 P1 87.17(6) . . ?
C29 Fe1 N1 44.66(7) . . ?
C29 Fe1 C1 114.59(9) . . ?
C29 Fe1 C2 95.87(8) . . ?
C29 Fe1 C3 113.06(9) . . ?
C29 Fe1 C5 154.17(9) . . ?
C29 Fe1 C4 151.69(9) . . ?
C2 Fe1 P1 156.05(6) . . ?
C2 Fe1 C4 67.14(9) . . ?
C3 Fe1 P1 155.95(7) . . ?
C3 Fe1 C1 67.05(8) . . ?
C3 Fe1 C2 39.77(9) . . ?
C3 Fe1 C5 66.61(8) . . ?
C3 Fe1 C4 39.72(9) . . ?
C5 Fe1 P1 101.05(6) . . ?
C5 Fe1 C1 40.05(9) . . ?
C5 Fe1 C2 66.98(8) . . ?
C5 Fe1 C4 39.94(9) . . ?
C4 Fe1 P1 117.76(7) . . ?
C12 P1 Fe1 103.13(7) . . ?
C12 P1 C23 101.95(9) . . ?
C23 P1 Fe1 122.28(7) . . ?
C17 P1 Fe1 117.81(7) . . ?
C17 P1 C12 104.40(9) . . ?
C17 P1 C23 104.65(9) . . ?
C11 N1 Fe1 120.60(13) . . ?
C11 N1 C29 114.36(15) . . ?
C29 N1 Fe1 61.79(9) . . ?
C12 C11 N1 116.69(16) . . ?
C16 C11 N1 122.30(18) . . ?
C16 C11 C12 121.00(18) . . ?
C11 C12 P1 113.88(14) . . ?
C13 C12 P1 126.96(16) . . ?
C13 C12 C11 119.16(17) . . ?
C15 C16 C11 119.3(2) . . ?
C2 C1 Fe1 70.21(11) . . ?
C2 C1 C6 126.9(2) . . ?
C5 C1 Fe1 69.89(11) . . ?
C5 C1 C2 107.34(19) . . ?
C5 C1 C6 125.3(2) . . ?
C6 C1 Fe1 131.47(15) . . ?
N1 C29 Fe1 73.56(10) . . ?
C30 C29 Fe1 162.73(15) . . ?
C30 C29 N1 123.03(16) . . ?
C1 C2 Fe1 69.68(11) . . ?
C1 C2 C7 126.4(2) . . ?
C3 C2 Fe1 69.75(11) . . ?
C3 C2 C1 107.60(19) . . ?
C3 C2 C7 126.0(2) . . ?
C7 C2 Fe1 127.81(15) . . ?
C16 C15 C14 120.52(19) . . ?
C2 C3 Fe1 70.48(11) . . ?
C2 C3 C4 109.52(18) . . ?
C2 C3 C8 126.0(2) . . ?
C4 C3 Fe1 71.12(12) . . ?
C4 C3 C8 124.5(2) . . ?
C8 C3 Fe1 125.43(14) . . ?
C23 C28 C27 120.1(2) . . ?
C29 C30 C31 124.00(17) . . ?
C1 C5 Fe1 70.05(11) . . ?
C1 C5 C4 109.10(19) . . ?
C1 C5 C10 125.3(2) . . ?
C4 C5 Fe1 70.98(11) . . ?
C4 C5 C10 125.2(2) . . ?
C10 C5 Fe1 130.81(16) . . ?
C3 C4 Fe1 69.16(12) . . ?
C3 C4 C5 106.4(2) . . ?
C3 C4 C9 125.9(2) . . ?
C5 C4 Fe1 69.08(12) . . ?
C5 C4 C9 126.9(2) . . ?
C9 C4 Fe1 134.37(16) . . ?
C32 C31 C30 120.44(18) . . ?
C32 C31 C36 117.66(19) . . ?
C36 C31 C30 121.88(18) . . ?
C15 C14 C13 120.13(19) . . ?
C33 C32 C31 121.1(2) . . ?
C21 C22 C17 120.9(2) . . ?
C28 C23 P1 125.44(17) . . ?
C28 C23 C24 118.6(2) . . ?
C24 C23 P1 115.94(16) . . ?
C12 C13 C14 119.9(2) . . ?
C22 C17 P1 122.40(15) . . ?
C22 C17 C18 117.96(19) . . ?
C18 C17 P1 119.07(15) . . ?
C21 C20 C19 119.6(2) . . ?
C20 C21 C22 120.4(2) . . ?
C26 C27 C28 121.1(2) . . ?
C19 C18 C17 120.9(2) . . ?
C33 C34 C35 119.1(2) . . ?
C25 C24 C23 120.7(2) . . ?
C35 C36 C31 120.5(2) . . ?
C27 C26 C25 119.4(2) . . ?
C34 C33 C32 120.6(2) . . ?
C18 C19 C20 120.2(2) . . ?
C26 C25 C24 120.1(2) . . ?
C34 C35 C36 120.9(2) . . ?
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 P1 2.1620(5) . ?
Fe1 N1 2.0150(15) . ?
Fe1 C1 2.0818(19) . ?
Fe1 C29 1.851(2) . ?
Fe1 C2 2.0888(19) . ?
Fe1 C3 2.079(2) . ?
Fe1 C5 2.0797(19) . ?
Fe1 C4 2.105(2) . ?
P1 C12 1.8308(19) . ?
P1 C23 1.838(2) . ?
P1 C17 1.827(2) . ?
N1 C11 1.430(2) . ?
N1 C29 1.477(2) . ?
C11 C12 1.395(3) . ?
C11 C16 1.386(3) . ?
C12 C13 1.392(3) . ?
C16 C15 1.384(3) . ?
C1 C2 1.430(3) . ?
C1 C5 1.425(3) . ?
C1 C6 1.501(3) . ?
C29 C30 1.335(3) . ?
C2 C3 1.418(3) . ?
C2 C7 1.496(3) . ?
C15 C14 1.385(3) . ?
C3 C4 1.422(3) . ?
C3 C8 1.498(3) . ?
C28 C23 1.389(3) . ?
C28 C27 1.393(3) . ?
C30 C31 1.464(3) . ?
C5 C4 1.429(3) . ?
C5 C10 1.502(3) . ?
C4 C9 1.502(4) . ?
C31 C32 1.393(3) . ?
C31 C36 1.404(3) . ?
C14 C13 1.393(3) . ?
C32 C33 1.383(3) . ?
C22 C17 1.394(3) . ?
C22 C21 1.387(3) . ?
C23 C24 1.397(3) . ?
C17 C18 1.405(3) . ?
C20 C21 1.384(3) . ?
C20 C19 1.386(3) . ?
C27 C26 1.370(4) . ?
C18 C19 1.385(3) . ?
C34 C33 1.380(4) . ?
C34 C35 1.380(4) . ?
C24 C25 1.391(3) . ?
C36 C35 1.383(3) . ?
C26 C25 1.387(4) . ?
