#------------------------------------------------------------------------------
#$Date: 2021-09-25 01:08:32 +0200 (Sat 25 de Sep de 2021) $
#$Revision: 269300 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/84/7708417.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_7708417
loop_
_publ_author_name
'Ondrej, Barta'
'Cisarova, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 The protonation state governs the coordination of phosphinoferrocene
 guanidines
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02884G
_journal_year                    2021
_chemical_formula_moiety         'C29 H35 Fe N3 P, F6 Sb, C H2 Cl2'
_chemical_formula_sum            'C30 H37 Cl2 F6 Fe N3 P Sb'
_chemical_formula_weight         833.09
_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-2014/7
_audit_update_record
;
2021-08-25 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                95.262(2)
_cell_angle_beta                 98.024(2)
_cell_angle_gamma                114.946(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5123(5)
_cell_length_b                   9.6515(6)
_cell_length_c                   20.8133(11)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.52
_cell_volume                     1691.29(17)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48922
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.361
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       prism
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.850
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7771
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0379
_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)+(0.0480P)²+4.2033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7285
_reflns_number_total             7771
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02884g2.cif
_cod_data_source_block           mo_ob220a
_cod_database_code               7708417
_shelx_shelxl_version_number     2014/7
_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   0.745
_shelx_estimated_absorpt_t_max   0.796
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
P P 0.41737(7) 0.45406(7) 0.83035(3) 0.01583(13) Uani 1 1 d . . . . .
Fe Fe 0.03726(4) 0.36703(4) 0.84045(2) 0.01516(9) Uani 1 1 d . . . . .
N1 N 0.1072(3) 0.3056(3) 0.70330(11) 0.0237(5) Uani 1 1 d . . . . .
H1N H 0.2112 0.3533 0.7208 0.028 Uiso 1 1 d R U . . .
N2 N 0.1805(3) 0.3301(3) 0.60209(11) 0.0258(5) Uani 1 1 d . . . . .
H2N H 0.1548 0.3105 0.5574 0.031 Uiso 1 1 d R U . . .
N3 N -0.0837(3) 0.2111(4) 0.60856(12) 0.0395(7) Uani 1 1 d . . . . .
H3N H -0.1479 0.1721 0.6315 0.047 Uiso 1 1 d R U . . .
C1 C 0.2772(3) 0.4745(3) 0.87664(12) 0.0171(5) Uani 1 1 d . . . . .
C2 C 0.1972(3) 0.3792(3) 0.92103(12) 0.0199(5) Uani 1 1 d . . . . .
H2 H 0.2145 0.2957 0.9350 0.024 Uiso 1 1 calc R U . . .
C3 C 0.0871(4) 0.4302(4) 0.94087(13) 0.0260(6) Uani 1 1 d . . . . .
H3 H 0.0182 0.3866 0.9701 0.031 Uiso 1 1 calc R U . . .
C4 C 0.0986(4) 0.5581(3) 0.90914(15) 0.0277(6) Uani 1 1 d . . . . .
H4 H 0.0393 0.6154 0.9139 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2144(3) 0.5855(3) 0.86899(14) 0.0233(5) Uani 1 1 d . . . . .
H5 H 0.2447 0.6632 0.8420 0.028 Uiso 1 1 calc R U . . .
C6 C -0.0077(3) 0.2764(3) 0.74357(12) 0.0197(5) Uani 1 1 d . . . . .
C7 C -0.0585(3) 0.1534(3) 0.78071(13) 0.0216(5) Uani 1 1 d . . . . .
H7 H -0.0224 0.0755 0.7828 0.026 Uiso 1 1 calc R U . . .
C8 C -0.1734(3) 0.1688(3) 0.81414(14) 0.0263(6) Uani 1 1 d . . . . .
H8 H -0.2269 0.1032 0.8430 0.032 Uiso 1 1 calc R U . . .
C9 C -0.1943(3) 0.2987(4) 0.79704(14) 0.0282(6) Uani 1 1 d . . . . .
H9 H -0.2649 0.3343 0.8122 0.034 Uiso 1 1 calc R U . . .
C10 C -0.0918(3) 0.3669(4) 0.75334(14) 0.0254(6) Uani 1 1 d . . . . .
H10 H -0.0813 0.4556 0.7343 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6020(3) 0.6257(3) 0.86667(13) 0.0184(5) Uani 1 1 d . . . . .
C12 C 0.7260(3) 0.6632(3) 0.83258(15) 0.0260(6) Uani 1 1 d . . . . .
H12 H 0.7136 0.5981 0.7930 0.031 Uiso 1 1 calc R U . . .
C13 C 0.8678(4) 0.7954(4) 0.85616(18) 0.0338(7) Uani 1 1 d . . . . .
H13 H 0.9529 0.8187 0.8334 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8848(4) 0.8928(4) 0.91282(18) 0.0364(8) Uani 1 1 d . . . . .
H14 H 0.9807 0.9842 0.9284 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7622(4) 0.8573(4) 0.94675(16) 0.0320(7) Uani 1 1 d . . . . .
H15 H 0.7744 0.9243 0.9857 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6211(3) 0.7237(3) 0.92416(14) 0.0239(5) Uani 1 1 d . . . . .
H16 H 0.5377 0.6992 0.9479 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4455(3) 0.2978(3) 0.86516(12) 0.0172(5) Uani 1 1 d . . . . .
C18 C 0.5626(3) 0.3215(3) 0.91896(13) 0.0220(5) Uani 1 1 d . . . . .
H18 H 0.6340 0.4239 0.9401 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5756(4) 0.1957(4) 0.94197(14) 0.0274(6) Uani 1 1 d . . . . .
H19 H 0.6571 0.2127 0.9781 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4700(4) 0.0455(4) 0.91239(16) 0.0315(6) Uani 1 1 d . . . . .
H20 H 0.4785 -0.0402 0.9284 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3524(4) 0.0214(4) 0.85944(18) 0.0358(7) Uani 1 1 d . . . . .
H21 H 0.2782 -0.0812 0.8397 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3420(4) 0.1466(3) 0.83492(16) 0.0288(6) Uani 1 1 d . . . . .
H22 H 0.2639 0.1290 0.7973 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0679(3) 0.2816(3) 0.63716(13) 0.0238(5) Uani 1 1 d . . . . .
C24 C 0.3515(3) 0.4155(4) 0.62929(14) 0.0284(6) Uani 1 1 d . . . . .
H24 H 0.3677 0.4890 0.6698 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4276(5) 0.5089(7) 0.5783(2) 0.0730(18) Uani 1 1 d . . . . .
H25A H 0.4141 0.4383 0.5385 0.110 Uiso 1 1 calc R U . . .
H25B H 0.5406 0.5727 0.5960 0.110 Uiso 1 1 calc R U . . .
H25C H 0.3772 0.5761 0.5674 0.110 Uiso 1 1 calc R U . . .
C26 C 0.4223(4) 0.3063(5) 0.6477(2) 0.0452(9) Uani 1 1 d . . . . .
H26A H 0.3664 0.2450 0.6790 0.068 Uiso 1 1 calc R U . . .
H26B H 0.5345 0.3667 0.6678 0.068 Uiso 1 1 calc R U . . .
H26C H 0.4116 0.2366 0.6080 0.068 Uiso 1 1 calc R U . . .
C27 C -0.1493(4) 0.1891(4) 0.53807(14) 0.0430(9) Uani 1 1 d D . . . .
H27A H -0.0627 0.2552 0.5164 0.052 Uiso 0.592(10) 1 d R U P A 1
H27B H -0.0657 0.1785 0.5168 0.052 Uiso 0.408(10) 1 d R U P A 2
C28A C -0.2141(12) 0.0220(6) 0.5065(4) 0.056(2) Uani 0.592(10) 1 d D U P A 1
H28A H -0.1299 -0.0116 0.5124 0.084 Uiso 0.592(10) 1 calc R U P A 1
H28B H -0.2543 0.0111 0.4594 0.084 Uiso 0.592(10) 1 calc R U P A 1
H28C H -0.3003 -0.0422 0.5272 0.084 Uiso 0.592(10) 1 calc R U P A 1
C29A C -0.2781(8) 0.2454(9) 0.5299(3) 0.053(2) Uani 0.592(10) 1 d D U P A 1
H29A H -0.3681 0.1773 0.5478 0.079 Uiso 0.592(10) 1 calc R U P A 1
H29B H -0.3131 0.2432 0.4831 0.079 Uiso 0.592(10) 1 calc R U P A 1
H29C H -0.2357 0.3516 0.5537 0.079 Uiso 0.592(10) 1 calc R U P A 1
C28B C -0.2918(10) 0.0306(8) 0.5196(5) 0.050(3) Uani 0.408(10) 1 d D U P A 2
H28D H -0.2654 -0.0462 0.5390 0.076 Uiso 0.408(10) 1 calc R U P A 2
H28E H -0.3204 0.0008 0.4716 0.076 Uiso 0.408(10) 1 calc R U P A 2
H28F H -0.3813 0.0353 0.5364 0.076 Uiso 0.408(10) 1 calc R U P A 2
C29B C -0.1495(15) 0.3331(9) 0.5155(5) 0.060(3) Uani 0.408(10) 1 d D U P A 2
H29D H -0.2351 0.3510 0.5300 0.090 Uiso 0.408(10) 1 calc R U P A 2
H29E H -0.1656 0.3198 0.4674 0.090 Uiso 0.408(10) 1 calc R U P A 2
H29F H -0.0479 0.4223 0.5346 0.090 Uiso 0.408(10) 1 calc R U P A 2
Sb Sb 0.03919(2) 0.23145(2) 0.35678(2) 0.02593(7) Uani 1 1 d . . . . .
F1 F -0.0628(3) 0.1771(5) 0.26873(12) 0.0923(13) Uani 1 1 d . . . . .
F2 F -0.1132(4) 0.0506(5) 0.3719(2) 0.1245(19) Uani 1 1 d . . . . .
F3 F -0.0873(4) 0.3249(5) 0.3732(2) 0.1170(18) Uani 1 1 d . . . . .
F4 F 0.1905(4) 0.4115(4) 0.3399(2) 0.1197(19) Uani 1 1 d . . . . .
F5 F 0.1665(4) 0.1357(5) 0.34074(18) 0.1034(14) Uani 1 1 d . . . . .
F6 F 0.1377(3) 0.2841(4) 0.44546(11) 0.0627(8) Uani 1 1 d . . . . .
C1S C 0.5478(6) 0.0596(6) 0.2874(3) 0.0597(12) Uani 1 1 d . . . . .
H1S1 H 0.5064 -0.0389 0.2565 0.072 Uiso 0.750(3) 1 d R U P B .
H1S2 H 0.6636 0.0965 0.3020 0.072 Uiso 0.750(3) 1 d R U P . .
H1S3 H 0.5558 -0.0096 0.2514 0.072 Uiso 0.250(3) 1 d R U P . .
H1S4 H 0.6565 0.1184 0.3137 0.072 Uiso 0.250(3) 1 d R U P . .
Cl1S Cl 0.51260(16) 0.19907(12) 0.24706(6) 0.0573(3) Uani 1 1 d . . . . .
Cl2S Cl 0.45677(17) 0.0293(2) 0.35533(7) 0.0540(4) Uani 0.750(3) 1 d . . P B 1
Cl3S Cl 0.4682(5) -0.0397(6) 0.3273(2) 0.0540(4) Uani 0.250(3) 1 d . . P B 2
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'
Cl Cl 0.1484 0.1585 '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'
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'
Sb Sb -0.5866 1.5461 '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
C1 P C11 103.18(12) . . ?
C1 P C17 100.55(11) . . ?
C11 P C17 103.13(12) . . ?
C5 Fe C6 116.02(11) . . ?
C5 Fe C4 41.00(12) . . ?
C6 Fe C4 147.34(12) . . ?
C5 Fe C10 106.48(12) . . ?
C6 Fe C10 41.09(11) . . ?
C4 Fe C10 113.43(12) . . ?
C5 Fe C3 68.89(12) . . ?
C6 Fe C3 171.56(12) . . ?
C4 Fe C3 40.73(13) . . ?
C10 Fe C3 146.06(12) . . ?
C5 Fe C9 128.66(12) . . ?
C6 Fe C9 68.32(11) . . ?
C4 Fe C9 106.17(12) . . ?
C10 Fe C9 40.68(12) . . ?
C3 Fe C9 114.67(12) . . ?
C5 Fe C1 41.21(10) . . ?
C6 Fe C1 110.04(10) . . ?
C4 Fe C1 68.89(11) . . ?
C10 Fe C1 130.91(11) . . ?
C3 Fe C1 68.64(11) . . ?
C9 Fe C1 168.83(12) . . ?
C5 Fe C2 68.72(11) . . ?
C6 Fe C2 133.23(11) . . ?
C4 Fe C2 68.34(11) . . ?
C10 Fe C2 171.03(11) . . ?
C3 Fe C2 40.52(11) . . ?
C9 Fe C2 148.20(12) . . ?
C1 Fe C2 40.62(10) . . ?
C5 Fe C8 167.58(12) . . ?
C6 Fe C8 68.19(11) . . ?
C4 Fe C8 129.33(12) . . ?
C10 Fe C8 68.45(12) . . ?
C3 Fe C8 108.56(12) . . ?
C9 Fe C8 40.32(13) . . ?
C1 Fe C8 150.36(11) . . ?
C2 Fe C8 117.80(12) . . ?
C5 Fe C7 149.79(11) . . ?
C6 Fe C7 40.70(11) . . ?
C4 Fe C7 169.07(12) . . ?
C10 Fe C7 68.85(12) . . ?
C3 Fe C7 131.91(12) . . ?
C9 Fe C7 68.13(12) . . ?
C1 Fe C7 118.38(10) . . ?
C2 Fe C7 111.19(11) . . ?
C8 Fe C7 40.46(11) . . ?
C23 N1 C6 122.1(2) . . ?
C23 N1 H1N 116.2 . . ?
C6 N1 H1N 121.2 . . ?
C23 N2 C24 125.5(2) . . ?
C23 N2 H2N 120.0 . . ?
C24 N2 H2N 114.5 . . ?
C23 N3 C27 126.5(3) . . ?
C23 N3 H3N 117.8 . . ?
C27 N3 H3N 115.6 . . ?
C2 C1 C5 107.2(2) . . ?
C2 C1 P 128.34(19) . . ?
C5 C1 P 124.1(2) . . ?
C2 C1 Fe 69.77(15) . . ?
C5 C1 Fe 68.47(15) . . ?
P C1 Fe 122.25(13) . . ?
C3 C2 C1 108.6(2) . . ?
C3 C2 Fe 69.45(15) . . ?
C1 C2 Fe 69.60(14) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe C2 H2 126.8 . . ?
C2 C3 C4 107.9(2) . . ?
C2 C3 Fe 70.03(15) . . ?
C4 C3 Fe 69.18(16) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe C3 H3 126.3 . . ?
C3 C4 C5 108.3(2) . . ?
C3 C4 Fe 70.09(16) . . ?
C5 C4 Fe 69.22(15) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 126.4 . . ?
C4 C5 C1 107.9(2) . . ?
C4 C5 Fe 69.78(16) . . ?
C1 C5 Fe 70.32(15) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 125.5 . . ?
N1 C6 C7 126.1(3) . . ?
N1 C6 C10 125.2(3) . . ?
C7 C6 C10 108.8(2) . . ?
N1 C6 Fe 125.40(18) . . ?
C7 C6 Fe 70.79(15) . . ?
C10 C6 Fe 69.80(15) . . ?
C6 C7 C8 107.2(2) . . ?
C6 C7 Fe 68.52(15) . . ?
C8 C7 Fe 69.64(16) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 H7 126.4 . . ?
Fe C7 H7 127.0 . . ?
C9 C8 C7 108.4(2) . . ?
C9 C8 Fe 69.55(17) . . ?
C7 C8 Fe 69.90(15) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 126.3 . . ?
C8 C9 C10 108.6(3) . . ?
C8 C9 Fe 70.13(16) . . ?
C10 C9 Fe 69.29(16) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe C9 H9 126.5 . . ?
C9 C10 C6 107.0(3) . . ?
C9 C10 Fe 70.03(16) . . ?
C6 C10 Fe 69.12(15) . . ?
C9 C10 H10 126.5 . . ?
C6 C10 H10 126.5 . . ?
Fe C10 H10 125.9 . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 P 123.4(2) . . ?
C12 C11 P 117.4(2) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 119.0(2) . . ?
C18 C17 P 124.2(2) . . ?
C22 C17 P 116.8(2) . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
N3 C23 N2 121.4(3) . . ?
N3 C23 N1 118.9(2) . . ?
N2 C23 N1 119.8(2) . . ?
N2 C24 C25 107.3(3) . . ?
N2 C24 C26 111.4(3) . . ?
C25 C24 C26 112.3(4) . . ?
N2 C24 H24 108.6 . . ?
C25 C24 H24 108.6 . . ?
C26 C24 H24 108.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28A 111.1(4) . . ?
N3 C27 C29B 113.9(5) . . ?
N3 C27 C28B 107.8(5) . . ?
C29B C27 C28B 123.2(7) . . ?
N3 C27 C29A 109.1(3) . . ?
C28A C27 C29A 110.8(5) . . ?
N3 C27 H27A 108.2 . . ?
C28A C27 H27A 109.6 . . ?
C29A C27 H27A 107.9 . . ?
N3 C27 H27B 102.7 . . ?
C29B C27 H27B 101.4 . . ?
C28B C27 H27B 105.3 . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C29A H29A 109.5 . . ?
C27 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27 C29B H29D 109.5 . . ?
C27 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
F2 Sb F3 88.4(2) . . ?
F2 Sb F4 178.9(2) . . ?
F3 Sb F4 91.7(2) . . ?
F2 Sb F5 91.1(2) . . ?
F3 Sb F5 179.5(2) . . ?
F4 Sb F5 88.7(2) . . ?
F2 Sb F1 88.22(19) . . ?
F3 Sb F1 88.69(17) . . ?
F4 Sb F1 90.65(18) . . ?
F5 Sb F1 91.56(16) . . ?
F2 Sb F6 90.88(17) . . ?
F3 Sb F6 90.70(15) . . ?
F4 Sb F6 90.25(16) . . ?
F5 Sb F6 89.04(14) . . ?
F1 Sb F6 178.93(12) . . ?
Cl3S C1S Cl1S 133.1(4) . . ?
Cl2S C1S Cl1S 110.4(3) . . ?
Cl3S C1S H1S1 81.3 . . ?
Cl2S C1S H1S1 109.7 . . ?
Cl1S C1S H1S1 109.6 . . ?
Cl3S C1S H1S2 109.7 . . ?
Cl2S C1S H1S2 109.6 . . ?
Cl1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 108.0 . . ?
Cl3S C1S H1S3 103.8 . . ?
Cl2S C1S H1S3 134.2 . . ?
Cl1S C1S H1S3 103.8 . . ?
H1S1 C1S H1S3 27.4 . . ?
H1S2 C1S H1S3 85.8 . . ?
Cl3S C1S H1S4 104.1 . . ?
Cl2S C1S H1S4 95.0 . . ?
Cl1S C1S H1S4 104.1 . . ?
H1S1 C1S H1S4 126.8 . . ?
H1S2 C1S H1S4 19.7 . . ?
H1S3 C1S H1S4 105.4 . . ?
C1S Cl3S H1S1 38.6 . . ?
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
P C1 1.814(3) . ?
P C11 1.829(3) . ?
P C17 1.832(3) . ?
Fe C5 2.032(3) . ?
Fe C6 2.033(3) . ?
Fe C4 2.040(3) . ?
Fe C10 2.042(3) . ?
Fe C3 2.052(3) . ?
Fe C9 2.052(3) . ?
Fe C1 2.057(3) . ?
Fe C2 2.060(3) . ?
Fe C8 2.060(3) . ?
Fe C7 2.063(3) . ?
N1 C23 1.347(3) . ?
N1 C6 1.420(3) . ?
N1 H1N 0.8986 . ?
N2 C23 1.326(4) . ?
N2 C24 1.473(4) . ?
N2 H2N 0.9082 . ?
N3 C23 1.325(4) . ?
N3 C27 1.471(4) . ?
N3 H3N 0.8135 . ?
C1 C2 1.429(4) . ?
C1 C5 1.440(4) . ?
C2 C3 1.424(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.425(4) . ?
C6 C10 1.430(4) . ?
C7 C8 1.426(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.395(4) . ?
C11 C12 1.395(4) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.392(4) . ?
C17 C22 1.394(4) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.518(5) . ?
C24 C26 1.521(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28A 1.506(3) . ?
C27 C29B 1.508(3) . ?
C27 C28B 1.524(3) . ?
C27 C29A 1.531(3) . ?
C27 H27A 1.0005 . ?
C27 H27B 1.0000 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
Sb F2 1.827(3) . ?
Sb F3 1.831(3) . ?
Sb F4 1.833(3) . ?
Sb F5 1.852(3) . ?
Sb F1 1.863(2) . ?
Sb F6 1.867(2) . ?
C1S Cl3S 1.374(6) . ?
C1S Cl2S 1.743(5) . ?
C1S Cl1S 1.771(5) . ?
C1S H1S1 0.9876 . ?
C1S H1S2 0.9943 . ?
C1S H1S3 0.9900 . ?
C1S H1S4 0.9900 . ?
Cl3S H1S1 1.5660 . ?
