#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:25:23 +0300 (Tue, 05 May 2020) $
#$Revision: 251644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703757.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_7703757
loop_
_publ_author_name
'Bárta, Ondřej'
'Gyepes, Róbert'
'Císařová, Ivana'
'Alemayehu, Adam'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis and study of Fe → Pd interactions in unsymmetric
 Pd(ii) complexes with phosphinoferrocene guanidine ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4225
_journal_page_last               4229
_journal_paper_doi               10.1039/d0dt00812e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C39 H38 Fe N3 P'
_chemical_formula_sum            'C39 H38 Fe N3 P'
_chemical_formula_weight         635.54
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-02-22 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                115.562(2)
_cell_angle_beta                 96.014(2)
_cell_angle_gamma                106.604(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1594(5)
_cell_length_b                   12.8169(6)
_cell_length_c                   14.6022(11)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.17
_cell_volume                     1585.52(17)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2019.1.0.1'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0218
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22259
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         1.603
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0299
_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)+(0.0318P)²+0.8496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6455
_reflns_number_total             7258
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00812e3.cif
_cod_data_source_block           ob408
_cod_depositor_comments
'Adding full bibliography for 7703751--7703757.cif.'
_cod_original_cell_volume        1585.51(16)
_cod_database_code               7703757
_shelx_shelxl_version_number     2017/1
_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_min   0.723
_shelx_estimated_absorpt_t_max   0.882
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
Fe Fe 0.36148(2) 0.58705(2) 0.65415(2) 0.01286(6) Uani 1 1 d . . . . .
P P 0.18570(4) 0.36582(3) 0.71219(3) 0.01670(8) Uani 1 1 d . . . . .
N1 N 0.32834(13) 0.81917(11) 0.64046(10) 0.0185(2) Uani 1 1 d . . . . .
H1N H 0.416341 0.878048 0.657297 0.022 Uiso 1 1 d R U . . .
N2 N 0.11024(13) 0.80997(12) 0.67578(10) 0.0219(3) Uani 1 1 d . . . . .
N3 N 0.29654(13) 1.00338(12) 0.73927(10) 0.0224(3) Uani 1 1 d . . . . .
H3N H 0.240685 1.044081 0.771420 0.027 Uiso 1 1 d R U . . .
C1 C 0.33922(15) 0.50390(13) 0.74727(10) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.46398(15) 0.50145(14) 0.70916(11) 0.0178(3) Uani 1 1 d . . . . .
H2 H 0.482019 0.428896 0.667268 0.021 Uiso 1 1 calc R U . . .
C3 C 0.55571(15) 0.62635(14) 0.74500(11) 0.0187(3) Uani 1 1 d . . . . .
H3 H 0.645755 0.651615 0.731624 0.022 Uiso 1 1 calc R U . . .
C4 C 0.48893(15) 0.70670(14) 0.80435(11) 0.0178(3) Uani 1 1 d . . . . .
H4 H 0.526303 0.794971 0.837034 0.021 Uiso 1 1 calc R U . . .
C5 C 0.35653(15) 0.63196(13) 0.80624(10) 0.0161(3) Uani 1 1 d . . . . .
H5 H 0.290595 0.661972 0.840849 0.019 Uiso 1 1 calc R U . . .
C6 C 0.30074(15) 0.69083(13) 0.59181(11) 0.0169(3) Uani 1 1 d . . . . .
C7 C 0.18014(15) 0.59176(14) 0.57976(11) 0.0174(3) Uani 1 1 d . . . . .
H7 H 0.100852 0.599780 0.607444 0.021 Uiso 1 1 calc R U . . .
C8 C 0.19944(16) 0.47766(14) 0.51845(11) 0.0187(3) Uani 1 1 d . . . . .
H8 H 0.134134 0.396405 0.496931 0.022 Uiso 1 1 calc R U . . .
C9 C 0.33317(16) 0.50716(14) 0.49546(10) 0.0187(3) Uani 1 1 d . . . . .
H9 H 0.373212 0.449123 0.456054 0.022 Uiso 1 1 calc R U . . .
C10 C 0.39707(16) 0.63935(14) 0.54192(11) 0.0179(3) Uani 1 1 d . . . . .
H10 H 0.487709 0.684841 0.539899 0.021 Uiso 1 1 calc R U . . .
C11 C 0.23011(16) 0.32413(13) 0.81389(11) 0.0172(3) Uani 1 1 d . . . . .
C12 C 0.36738(16) 0.36510(14) 0.87536(12) 0.0205(3) Uani 1 1 d . . . . .
H12 H 0.444782 0.419307 0.866631 0.025 Uiso 1 1 calc R U . . .
C13 C 0.39202(17) 0.32718(14) 0.94959(12) 0.0237(3) Uani 1 1 d . . . . .
H13 H 0.486071 0.355535 0.991100 0.028 Uiso 1 1 calc R U . . .
C14 C 0.28018(17) 0.24844(14) 0.96310(12) 0.0225(3) Uani 1 1 d . . . . .
H14 H 0.296931 0.225084 1.015455 0.027 Uiso 1 1 calc R U . . .
C15 C 0.14319(17) 0.20348(14) 0.89998(12) 0.0219(3) Uani 1 1 d . . . . .
H15 H 0.066491 0.147852 0.907981 0.026 Uiso 1 1 calc R U . . .
C16 C 0.11895(16) 0.24020(14) 0.82524(12) 0.0203(3) Uani 1 1 d . . . . .
H16 H 0.025615 0.207925 0.781186 0.024 Uiso 1 1 calc R U . . .
C17 C 0.05686(15) 0.43713(13) 0.76135(11) 0.0169(3) Uani 1 1 d . . . . .
C18 C 0.06507(15) 0.50277(13) 0.86845(11) 0.0181(3) Uani 1 1 d . . . . .
H18 H 0.140632 0.512395 0.919263 0.022 Uiso 1 1 calc R U . . .
C19 C -0.03558(17) 0.55392(14) 0.90138(12) 0.0224(3) Uani 1 1 d . . . . .
H19 H -0.029243 0.597567 0.974331 0.027 Uiso 1 1 calc R U . . .
C20 C -0.14579(17) 0.54139(16) 0.82774(13) 0.0259(3) Uani 1 1 d . . . . .
H20 H -0.215236 0.575933 0.850107 0.031 Uiso 1 1 calc R U . . .
C21 C -0.15381(17) 0.47818(16) 0.72141(13) 0.0260(3) Uani 1 1 d . . . . .
H21 H -0.228067 0.470746 0.670980 0.031 Uiso 1 1 calc R U . . .
C22 C -0.05405(16) 0.42574(15) 0.68827(12) 0.0216(3) Uani 1 1 d . . . . .
H22 H -0.061261 0.381689 0.615209 0.026 Uiso 1 1 calc R U . . .
C23 C 0.23808(15) 0.87541(13) 0.68591(11) 0.0168(3) Uani 1 1 d . . . . .
C24 C 0.01719(15) 0.86448(13) 0.72573(12) 0.0195(3) Uani 1 1 d . . . . .
C25 C 0.00072(16) 0.86535(14) 0.82023(12) 0.0218(3) Uani 1 1 d . . . . .
C26 C -0.10479(18) 0.90192(15) 0.86283(14) 0.0280(3) Uani 1 1 d . . . . .
H26 H -0.117515 0.901348 0.926173 0.034 Uiso 1 1 calc R U . . .
C27 C -0.19168(17) 0.93922(16) 0.81393(15) 0.0312(4) Uani 1 1 d . . . . .
H27 H -0.264034 0.963433 0.843336 0.037 Uiso 1 1 calc R U . . .
C28 C -0.17266(17) 0.94104(15) 0.72230(14) 0.0286(4) Uani 1 1 d . . . . .
H28 H -0.231968 0.967492 0.689576 0.034 Uiso 1 1 calc R U . . .
C29 C -0.06818(17) 0.90486(14) 0.67672(12) 0.0241(3) Uani 1 1 d . . . . .
C30 C 0.09796(19) 0.82780(17) 0.87408(14) 0.0312(4) Uani 1 1 d . . . . .
H30A H 0.069401 0.829043 0.936487 0.047 Uiso 1 1 calc R U . . .
H30B H 0.196187 0.886196 0.895287 0.047 Uiso 1 1 calc R U . . .
H30C H 0.091649 0.743675 0.825545 0.047 Uiso 1 1 calc R U . . .
C31 C -0.0461(2) 0.91065(19) 0.57866(13) 0.0371(4) Uani 1 1 d . . . . .
H31A H -0.122833 0.929317 0.550322 0.056 Uiso 1 1 calc R U . . .
H31B H -0.046796 0.830355 0.526206 0.056 Uiso 1 1 calc R U . . .
H31C H 0.045684 0.976051 0.595466 0.056 Uiso 1 1 calc R U . . .
C32 C 0.44028(16) 1.07637(13) 0.75140(12) 0.0206(3) Uani 1 1 d . . . . .
C33 C 0.47075(18) 1.11476(15) 0.67707(13) 0.0273(3) Uani 1 1 d . . . . .
C34 C 0.60970(19) 1.19028(17) 0.69340(15) 0.0334(4) Uani 1 1 d . . . . .
H34 H 0.632303 1.216827 0.643553 0.040 Uiso 1 1 calc R U . . .
C35 C 0.71515(19) 1.22724(17) 0.78080(16) 0.0349(4) Uani 1 1 d . . . . .
H35 H 0.809217 1.279655 0.791164 0.042 Uiso 1 1 calc R U . . .
C36 C 0.68411(17) 1.18810(15) 0.85328(14) 0.0288(4) Uani 1 1 d . . . . .
H36 H 0.757411 1.214033 0.913251 0.035 Uiso 1 1 calc R U . . .
C37 C 0.54734(16) 1.11138(14) 0.83984(12) 0.0215(3) Uani 1 1 d . . . . .
C38 C 0.3549(2) 1.0787(2) 0.58359(15) 0.0403(4) Uani 1 1 d . . . . .
H38A H 0.288282 1.120283 0.607575 0.060 Uiso 1 1 calc R U . . .
H38B H 0.303849 0.988299 0.546779 0.060 Uiso 1 1 calc R U . . .
H38C H 0.397276 1.103924 0.535600 0.060 Uiso 1 1 calc R U . . .
C39 C 0.51328(18) 1.06807(16) 0.91798(13) 0.0283(3) Uani 1 1 d . . . . .
H39A H 0.601417 1.093508 0.969897 0.043 Uiso 1 1 calc R U . . .
H39B H 0.467117 0.977191 0.881298 0.043 Uiso 1 1 calc R U . . .
H39C H 0.449047 1.105222 0.953810 0.043 Uiso 1 1 calc R U . . .
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'
Fe Fe 0.3463 0.8444 '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'
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
C9 Fe C2 108.04(6) . . ?
C9 Fe C10 40.92(6) . . ?
C2 Fe C10 128.77(6) . . ?
C9 Fe C8 40.64(6) . . ?
C2 Fe C8 117.97(6) . . ?
C10 Fe C8 68.40(6) . . ?
C9 Fe C5 167.64(6) . . ?
C2 Fe C5 68.61(5) . . ?
C10 Fe C5 150.32(6) . . ?
C8 Fe C5 129.37(6) . . ?
C9 Fe C4 150.58(6) . . ?
C2 Fe C4 68.49(6) . . ?
C10 Fe C4 117.11(6) . . ?
C8 Fe C4 167.37(6) . . ?
C5 Fe C4 40.58(6) . . ?
C9 Fe C1 128.95(6) . . ?
C2 Fe C1 41.16(5) . . ?
C10 Fe C1 167.61(6) . . ?
C8 Fe C1 108.29(6) . . ?
C5 Fe C1 40.85(5) . . ?
C4 Fe C1 68.76(6) . . ?
C9 Fe C3 117.49(6) . . ?
C2 Fe C3 40.69(6) . . ?
C10 Fe C3 107.88(6) . . ?
C8 Fe C3 151.10(6) . . ?
C5 Fe C3 68.31(6) . . ?
C4 Fe C3 40.57(6) . . ?
C1 Fe C3 68.87(6) . . ?
C9 Fe C7 68.38(6) . . ?
C2 Fe C7 151.55(6) . . ?
C10 Fe C7 68.07(6) . . ?
C8 Fe C7 40.68(6) . . ?
C5 Fe C7 108.51(6) . . ?
C4 Fe C7 128.80(6) . . ?
C1 Fe C7 117.80(6) . . ?
C3 Fe C7 166.72(6) . . ?
C9 Fe C6 67.87(5) . . ?
C2 Fe C6 167.03(6) . . ?
C10 Fe C6 40.21(5) . . ?
C8 Fe C6 67.59(6) . . ?
C5 Fe C6 118.02(5) . . ?
C4 Fe C6 108.61(6) . . ?
C1 Fe C6 150.88(6) . . ?
C3 Fe C6 129.07(6) . . ?
C7 Fe C6 39.92(6) . . ?
C1 P C11 103.06(6) . . ?
C1 P C17 100.33(6) . . ?
C11 P C17 99.91(6) . . ?
C23 N1 C6 125.76(12) . . ?
C23 N1 H1N 110.0 . . ?
C6 N1 H1N 123.3 . . ?
C23 N2 C24 122.01(13) . . ?
C23 N3 C32 124.76(12) . . ?
C23 N3 H3N 117.1 . . ?
C32 N3 H3N 118.0 . . ?
C5 C1 C2 106.89(12) . . ?
C5 C1 P 128.78(11) . . ?
C2 C1 P 124.04(11) . . ?
C5 C1 Fe 69.48(8) . . ?
C2 C1 Fe 69.04(8) . . ?
P C1 Fe 121.82(7) . . ?
C3 C2 C1 108.33(12) . . ?
C3 C2 Fe 70.05(8) . . ?
C1 C2 Fe 69.80(8) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe C2 H2 125.9 . . ?
C4 C3 C2 108.04(13) . . ?
C4 C3 Fe 69.64(8) . . ?
C2 C3 Fe 69.26(8) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe C3 H3 126.7 . . ?
C5 C4 C3 108.15(13) . . ?
C5 C4 Fe 69.68(8) . . ?
C3 C4 Fe 69.79(8) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe C4 H4 126.2 . . ?
C4 C5 C1 108.58(12) . . ?
C4 C5 Fe 69.74(8) . . ?
C1 C5 Fe 69.67(7) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe C5 H5 126.5 . . ?
N1 C6 C7 129.48(13) . . ?
N1 C6 C10 122.25(13) . . ?
C7 C6 C10 108.26(12) . . ?
N1 C6 Fe 129.31(10) . . ?
C7 C6 Fe 69.16(8) . . ?
C10 C6 Fe 68.29(8) . . ?
C6 C7 C8 107.77(13) . . ?
C6 C7 Fe 70.92(8) . . ?
C8 C7 Fe 68.96(8) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Fe C7 H7 125.6 . . ?
C9 C8 C7 108.04(13) . . ?
C9 C8 Fe 69.15(8) . . ?
C7 C8 Fe 70.36(8) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe C8 H8 126.1 . . ?
C8 C9 C10 108.05(12) . . ?
C8 C9 Fe 70.21(8) . . ?
C10 C9 Fe 70.04(8) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 125.4 . . ?
C6 C10 C9 107.83(13) . . ?
C6 C10 Fe 71.50(8) . . ?
C9 C10 Fe 69.04(8) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
Fe C10 H10 125.0 . . ?
C12 C11 C16 118.57(13) . . ?
C12 C11 P 124.19(11) . . ?
C16 C11 P 117.14(11) . . ?
C11 C12 C13 120.47(14) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.28(14) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.94(14) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.72(14) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C11 120.92(14) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C22 C17 C18 118.48(13) . . ?
C22 C17 P 118.37(11) . . ?
C18 C17 P 123.14(11) . . ?
C19 C18 C17 120.86(13) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.03(14) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.63(14) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.39(14) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.58(14) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
N2 C23 N1 120.62(13) . . ?
N2 C23 N3 124.91(13) . . ?
N1 C23 N3 114.46(13) . . ?
C25 C24 C29 120.48(14) . . ?
C25 C24 N2 118.27(13) . . ?
C29 C24 N2 120.90(14) . . ?
C26 C25 C24 119.25(14) . . ?
C26 C25 C30 121.16(15) . . ?
C24 C25 C30 119.59(14) . . ?
C27 C26 C25 120.73(16) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 119.74(15) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 121.42(15) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C24 118.33(15) . . ?
C28 C29 C31 120.81(15) . . ?
C24 C29 C31 120.86(14) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 121.16(14) . . ?
C33 C32 N3 119.60(14) . . ?
C37 C32 N3 119.21(14) . . ?
C34 C33 C32 118.38(15) . . ?
C34 C33 C38 120.80(16) . . ?
C32 C33 C38 120.79(15) . . ?
C35 C34 C33 121.07(16) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 120.06(16) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 121.04(15) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C32 118.28(15) . . ?
C36 C37 C39 121.24(14) . . ?
C32 C37 C39 120.48(14) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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
Fe C9 2.0360(14) . ?
Fe C2 2.0425(13) . ?
Fe C10 2.0493(14) . ?
Fe C8 2.0499(14) . ?
Fe C5 2.0501(13) . ?
Fe C4 2.0508(14) . ?
Fe C1 2.0526(13) . ?
Fe C3 2.0529(14) . ?
Fe C7 2.0684(14) . ?
Fe C6 2.0917(13) . ?
P C1 1.8165(15) . ?
P C11 1.8376(14) . ?
P C17 1.8380(15) . ?
N1 C23 1.3760(18) . ?
N1 C6 1.4054(18) . ?
N1 H1N 0.9151 . ?
N2 C23 1.2816(19) . ?
N2 C24 1.4128(18) . ?
N3 C23 1.3760(19) . ?
N3 C32 1.436(2) . ?
N3 H3N 0.9100 . ?
C1 C5 1.4318(19) . ?
C1 C2 1.4397(19) . ?
C2 C3 1.424(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.420(2) . ?
C6 C10 1.4239(19) . ?
C7 C8 1.432(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.428(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.392(2) . ?
C11 C16 1.400(2) . ?
C12 C13 1.393(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.396(2) . ?
C17 C18 1.399(2) . ?
C18 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.403(2) . ?
C24 C29 1.407(2) . ?
C25 C26 1.390(2) . ?
C25 C30 1.504(2) . ?
C26 C27 1.386(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(2) . ?
C28 H28 0.9500 . ?
C29 C31 1.502(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.400(2) . ?
C32 C37 1.407(2) . ?
C33 C34 1.391(2) . ?
C33 C38 1.507(2) . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(2) . ?
C36 H36 0.9500 . ?
C37 C39 1.500(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
