#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:30:46 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243147.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_7243147
loop_
_publ_author_name
'Suzaki, Yuji'
'Fukuchi, Yugo'
'Tadami, Hiroko'
'Koizumi, Take-aki'
'Osakada, Kohtaro'
'Ide, Tomohito'
'Horie, Masaki'
'Hoshino, Norihisa'
'Akutagawa, Tomoyuki'
_publ_section_title
;
 Further investigations of the crystal-to-crystal phase transition of a
 [2]pseudorotaxane composed of ferrocene-terminated dialkylammonium and
 dibenzo[24]crown-8-ether
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5944
_journal_page_last               5952
_journal_paper_doi               10.1039/D1CE00457C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C43 H54 F6 Fe N O8 P0.92 Sb0.08'
_chemical_formula_sum            'C43 H54 F6 Fe N O8 P0.92 Sb0.08'
_chemical_formula_weight         920.97
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_update_record
;
2021-04-03 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                86.950(6)
_cell_angle_beta                 77.515(5)
_cell_angle_gamma                88.980(6)
_cell_formula_units_Z            2
_cell_length_a                   10.203(3)
_cell_length_b                   11.091(3)
_cell_length_c                   19.440(5)
_cell_measurement_reflns_used    6658
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     2144.8(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17385
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             961.76
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.230
_refine_diff_density_min         -1.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.457
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     246
_refine_ls_number_reflns         9416
_refine_ls_number_restraints     30
_refine_ls_R_factor_gt           0.1175
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3812
_reflns_number_gt                6822
_reflns_number_total             9416
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ce00457c2.cif
_cod_data_source_block           130822fkc256a-1
_cod_depositor_comments
'Adding full bibliography for 7243143--7243153.cif.'
_cod_original_cell_volume        2144.7(9)
_cod_database_code               7243147
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Sb1 Sb 0.5548(9) 1.2625(8) 0.7580(5) 0.023(5) Uani 0.084(3) 2 d . . .
Fe1 Fe 0.18419(7) 0.63085(6) 0.56853(3) 0.0258(3) Uani 1.0 2 d . . .
P1 P 0.5580(4) 1.2630(3) 0.7534(2) 0.029(2) Uani 0.916(3) 2 d . . .
F1 F 0.4883(4) 1.3706(4) 0.7155(2) 0.0507(10) Uani 1.0 2 d . . .
F2 F 0.5546(4) 1.3505(4) 0.82103(18) 0.0472(9) Uani 1.0 2 d . . .
F3 F 0.7025(4) 1.3142(3) 0.71724(17) 0.0405(8) Uani 1.0 2 d . . .
F4 F 0.6244(4) 1.1564(4) 0.7947(2) 0.0514(10) Uani 1.0 2 d . . .
F5 F 0.5578(4) 1.1774(3) 0.69111(17) 0.0427(9) Uani 1.0 2 d . . .
F6 F 0.4092(4) 1.2134(3) 0.79444(18) 0.0427(8) Uani 1.0 2 d . . .
O1 O 0.3958(4) 0.8149(3) 0.79588(18) 0.0266(8) Uani 1.0 2 d . . .
O2 O 0.2770(4) 0.9547(4) 0.6919(2) 0.0380(9) Uani 1.0 2 d . . .
O3 O 0.0444(5) 1.0492(4) 0.6516(3) 0.0513(11) Uani 1.0 2 d . . .
O4 O -0.1843(4) 0.9020(4) 0.6491(2) 0.0386(9) Uani 1.0 2 d . . .
O5 O -0.2678(4) 0.7057(3) 0.72020(18) 0.0286(8) Uani 1.0 2 d . . .
O6 O -0.1454(4) 0.5730(3) 0.82505(18) 0.0272(8) Uani 1.0 2 d . . .
O7 O 0.0835(4) 0.4748(3) 0.85709(18) 0.0263(8) Uani 1.0 2 d . . .
O8 O 0.3091(4) 0.6181(3) 0.86727(18) 0.0286(8) Uani 1.0 2 d . . .
N1 N 0.0927(4) 0.7315(4) 0.7883(2) 0.0212(8) Uani 1.0 2 d . . .
C1 C 0.1734(6) 0.8857(6) 1.0962(3) 0.0381(13) Uani 1.0 2 d . . .
C2 C 0.1323(5) 0.8726(5) 1.0269(3) 0.0285(11) Uani 1.0 2 d . . .
C3 C 0.0556(6) 0.7726(5) 1.0179(3) 0.0316(11) Uani 1.0 2 d . . .
C4 C 0.0182(5) 0.7606(5) 0.9535(3) 0.0285(11) Uani 1.0 2 d . . .
C5 C 0.0573(5) 0.8454(5) 0.8977(3) 0.0239(10) Uani 1.0 2 d . . .
C6 C 0.1341(5) 0.9446(5) 0.9067(3) 0.0280(11) Uani 1.0 2 d . . .
C7 C 0.1725(6) 0.9567(5) 0.9704(3) 0.0291(11) Uani 1.0 2 d . . .
C8 C 0.0175(5) 0.8328(5) 0.8284(3) 0.0259(10) Uani 1.0 2 d . . .
C9 C 0.0692(5) 0.7374(4) 0.7139(3) 0.0227(10) Uani 1.0 2 d . . .
C10 C 0.1244(5) 0.6283(4) 0.6753(3) 0.0205(10) Uani 1.0 2 d . . .
C11 C 0.2625(5) 0.5917(5) 0.6561(3) 0.0275(11) Uani 1.0 2 d . . .
C12 C 0.2700(6) 0.4875(5) 0.6153(3) 0.0301(11) Uani 1.0 2 d . . .
C13 C 0.1372(6) 0.4576(5) 0.6093(3) 0.0348(12) Uani 1.0 2 d . . .
C14 C 0.0457(5) 0.5451(5) 0.6472(3) 0.0288(11) Uani 1.0 2 d . . .
C15 C 0.1437(6) 0.8035(6) 0.5371(3) 0.0373(13) Uani 1.0 2 d . . .
C16 C 0.2832(6) 0.7779(6) 0.5153(3) 0.0397(13) Uani 1.0 2 d . . .
C17 C 0.3021(6) 0.6787(6) 0.4714(3) 0.0379(13) Uani 1.0 2 d . . .
C18 C 0.1699(6) 0.6409(6) 0.4648(3) 0.0397(13) Uani 1.0 2 d . . .
C19 C 0.0732(7) 0.7184(6) 0.5033(4) 0.0428(14) Uani 1.0 2 d . . .
C20 C 0.3817(6) 0.6935(5) 0.9012(3) 0.0303(11) Uani 1.0 2 d . . .
C21 C 0.4091(6) 0.6679(5) 0.9659(3) 0.0341(12) Uani 1.0 2 d . . .
C22 C 0.4860(7) 0.7508(6) 0.9937(4) 0.0430(14) Uani 1.0 2 d . . .
C23 C 0.5315(7) 0.8536(6) 0.9549(4) 0.0440(14) Uani 1.0 2 d . . .
C24 C 0.5058(6) 0.8803(5) 0.8881(3) 0.0346(12) Uani 1.0 2 d . . .
C25 C 0.4291(5) 0.7994(5) 0.8609(3) 0.0280(11) Uani 1.0 2 d . . .
C26 C 0.4601(5) 0.9154(5) 0.7522(3) 0.0290(11) Uani 1.0 2 d . . .
C27 C 0.4133(6) 0.9155(5) 0.6830(3) 0.0334(12) Uani 1.0 2 d . . .
C28 C 0.2622(7) 1.0781(6) 0.6731(4) 0.0414(14) Uani 1.0 2 d . . .
C29 C 0.1200(7) 1.1172(7) 0.6863(4) 0.0502(16) Uani 1.0 2 d . . .
C30 C -0.0933(7) 1.0901(6) 0.6630(4) 0.0507(15) Uani 1.0 2 d . . .
C31 C -0.1595(6) 1.0221(6) 0.6164(3) 0.0412(13) Uani 1.0 2 d . . .
C32 C -0.2486(6) 0.8259(5) 0.6150(3) 0.0332(12) Uani 1.0 2 d . . .
C33 C -0.2764(6) 0.8463(6) 0.5474(3) 0.0379(13) Uani 1.0 2 d . . .
C34 C -0.3431(7) 0.7636(6) 0.5193(4) 0.0453(14) Uani 1.0 2 d . . .
C35 C -0.3859(6) 0.6569(6) 0.5564(3) 0.0407(13) Uani 1.0 2 d . . .
C36 C -0.3616(6) 0.6335(5) 0.6239(3) 0.0332(12) Uani 1.0 2 d . . .
C37 C -0.2950(5) 0.7164(5) 0.6533(3) 0.0284(11) Uani 1.0 2 d . . .
C38 C -0.3314(5) 0.6044(5) 0.7637(3) 0.0255(10) Uani 1.0 2 d . . .
C39 C -0.2829(6) 0.6097(5) 0.8330(3) 0.0306(11) Uani 1.0 2 d . . .
C40 C -0.1316(6) 0.4442(5) 0.8337(3) 0.0305(11) Uani 1.0 2 d . . .
C41 C 0.0143(5) 0.4096(5) 0.8145(3) 0.0247(10) Uani 1.0 2 d . . .
C42 C 0.2156(6) 0.4309(5) 0.8525(3) 0.0324(11) Uani 1.0 2 d . . .
C43 C 0.2815(6) 0.5009(5) 0.9011(3) 0.0323(12) Uani 1.0 2 d . . .
H1A H 0.1877 0.7393 0.7870 0.0127 Uiso 1.0 2 calc R . .
H1B H 0.0608 0.6550 0.8121 0.0127 Uiso 1.0 2 calc R . .
H1C H 0.1399 0.9609 1.1155 0.0127 Uiso 1.0 2 calc R . .
H1D H 0.1370 0.8203 1.1287 0.0127 Uiso 1.0 2 calc R . .
H1E H 0.2696 0.8841 1.0887 0.0127 Uiso 1.0 2 calc R . .
H3 H 0.0298 0.7149 1.0547 0.0127 Uiso 1.0 2 calc R . .
H4 H -0.0334 0.6951 0.9478 0.0127 Uiso 1.0 2 calc R . .
H6 H 0.1594 1.0025 0.8700 0.0127 Uiso 1.0 2 calc R . .
H7 H 0.2256 1.0215 0.9754 0.0127 Uiso 1.0 2 calc R . .
H8A H 0.0369 0.9077 0.8001 0.0127 Uiso 1.0 2 calc R . .
H8B H -0.0779 0.8167 0.8372 0.0127 Uiso 1.0 2 calc R . .
H9A H -0.0264 0.7421 0.7154 0.0127 Uiso 1.0 2 calc R . .
H9B H 0.1130 0.8082 0.6880 0.0127 Uiso 1.0 2 calc R . .
H11 H 0.3387 0.6322 0.6681 0.0127 Uiso 1.0 2 calc R . .
H12 H 0.3525 0.4448 0.5940 0.0127 Uiso 1.0 2 calc R . .
H13 H 0.1126 0.3907 0.5837 0.0127 Uiso 1.0 2 calc R . .
H14 H -0.0520 0.5477 0.6523 0.0127 Uiso 1.0 2 calc R . .
H15 H 0.1028 0.8676 0.5677 0.0127 Uiso 1.0 2 calc R . .
H16 H 0.3550 0.8209 0.5298 0.0127 Uiso 1.0 2 calc R . .
H17 H 0.3882 0.6420 0.4497 0.0127 Uiso 1.0 2 calc R . .
H18 H 0.1512 0.5733 0.4379 0.0127 Uiso 1.0 2 calc R . .
H19 H -0.0242 0.7136 0.5082 0.0127 Uiso 1.0 2 calc R . .
H21 H 0.3779 0.5971 0.9915 0.0127 Uiso 1.0 2 calc R . .
H22 H 0.5051 0.7352 1.0380 0.0127 Uiso 1.0 2 calc R . .
H23 H 0.5813 0.9077 0.9736 0.0127 Uiso 1.0 2 calc R . .
H24 H 0.5390 0.9504 0.8623 0.0127 Uiso 1.0 2 calc R . .
H26A H 0.4339 0.9884 0.7772 0.0127 Uiso 1.0 2 calc R . .
H26B H 0.5564 0.9040 0.7458 0.0127 Uiso 1.0 2 calc R . .
H27A H 0.4171 0.8354 0.6648 0.0127 Uiso 1.0 2 calc R . .
H27B H 0.4653 0.9703 0.6472 0.0127 Uiso 1.0 2 calc R . .
H28A H 0.3118 1.1230 0.7004 0.0127 Uiso 1.0 2 calc R . .
H28B H 0.3040 1.0891 0.6234 0.0127 Uiso 1.0 2 calc R . .
H29A H 0.1108 1.2004 0.6697 0.0127 Uiso 1.0 2 calc R . .
H29B H 0.0775 1.1084 0.7360 0.0127 Uiso 1.0 2 calc R . .
H30A H -0.1358 1.0743 0.7123 0.0127 Uiso 1.0 2 calc R . .
H30B H -0.0948 1.1762 0.6515 0.0127 Uiso 1.0 2 calc R . .
H31A H -0.1021 1.0163 0.5698 0.0127 Uiso 1.0 2 calc R . .
H31B H -0.2443 1.0593 0.6120 0.0127 Uiso 1.0 2 calc R . .
H33 H -0.2484 0.9177 0.5216 0.0127 Uiso 1.0 2 calc R . .
H34 H -0.3602 0.7791 0.4746 0.0127 Uiso 1.0 2 calc R . .
H35 H -0.4310 0.6006 0.5364 0.0127 Uiso 1.0 2 calc R . .
H36 H -0.3907 0.5616 0.6489 0.0127 Uiso 1.0 2 calc R . .
H38A H -0.4278 0.6142 0.7699 0.0127 Uiso 1.0 2 calc R . .
H38B H -0.3036 0.5313 0.7392 0.0127 Uiso 1.0 2 calc R . .
H39A H -0.3333 0.5559 0.8699 0.0127 Uiso 1.0 2 calc R . .
H39B H -0.2876 0.6909 0.8497 0.0127 Uiso 1.0 2 calc R . .
H40A H -0.1707 0.4209 0.8825 0.0127 Uiso 1.0 2 calc R . .
H40B H -0.1823 0.4078 0.8034 0.0127 Uiso 1.0 2 calc R . .
H41A H 0.0538 0.4311 0.7654 0.0127 Uiso 1.0 2 calc R . .
H41B H 0.0284 0.3242 0.8239 0.0127 Uiso 1.0 2 calc R . .
H42A H 0.2080 0.3453 0.8658 0.0127 Uiso 1.0 2 calc R . .
H42B H 0.2610 0.4411 0.8033 0.0127 Uiso 1.0 2 calc R . .
H43A H 0.3659 0.4653 0.9074 0.0127 Uiso 1.0 2 calc R . .
H43B H 0.2233 0.5110 0.9470 0.0127 Uiso 1.0 2 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sb Sb -0.5866 1.5461
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
F1 Sb1 F2 89.9(5) yes . . .
F1 Sb1 F3 87.5(5) yes . . .
F1 Sb1 F4 176.7(6) yes . . .
F1 Sb1 F5 88.4(5) yes . . .
F1 Sb1 F6 90.5(5) yes . . .
F2 Sb1 F3 89.8(5) yes . . .
F2 Sb1 F4 92.6(6) yes . . .
F2 Sb1 F5 177.5(6) yes . . .
F2 Sb1 F6 91.7(5) yes . . .
F3 Sb1 F4 90.3(5) yes . . .
F3 Sb1 F5 88.3(4) yes . . .
F3 Sb1 F6 177.5(7) yes . . .
F4 Sb1 F5 89.1(5) yes . . .
F4 Sb1 F6 91.6(5) yes . . .
F5 Sb1 F6 90.1(5) yes . . .
C10 Fe1 C11 41.07(19) yes . . .
C10 Fe1 C12 68.86(19) yes . . .
C10 Fe1 C13 69.3(2) yes . . .
C10 Fe1 C14 41.2(2) yes . . .
C10 Fe1 C15 103.7(2) yes . . .
C10 Fe1 C16 119.7(3) yes . . .
C10 Fe1 C17 156.2(3) yes . . .
C10 Fe1 C18 158.9(3) yes . . .
C10 Fe1 C19 121.7(2) yes . . .
C11 Fe1 C12 40.6(2) yes . . .
C11 Fe1 C13 68.6(3) yes . . .
C11 Fe1 C14 69.0(2) yes . . .
C11 Fe1 C15 122.3(3) yes . . .
C11 Fe1 C16 107.8(3) yes . . .
C11 Fe1 C17 122.6(3) yes . . .
C11 Fe1 C18 159.3(2) yes . . .
C11 Fe1 C19 159.4(3) yes . . .
C12 Fe1 C13 40.6(3) yes . . .
C12 Fe1 C14 68.8(2) yes . . .
C12 Fe1 C15 160.5(3) yes . . .
C12 Fe1 C16 126.1(3) yes . . .
C12 Fe1 C17 110.3(3) yes . . .
C12 Fe1 C18 124.0(3) yes . . .
C12 Fe1 C19 157.6(3) yes . . .
C13 Fe1 C14 41.3(2) yes . . .
C13 Fe1 C15 155.5(3) yes . . .
C13 Fe1 C16 163.0(3) yes . . .
C13 Fe1 C17 126.5(3) yes . . .
C13 Fe1 C18 108.5(3) yes . . .
C13 Fe1 C19 120.8(3) yes . . .
C14 Fe1 C15 118.2(2) yes . . .
C14 Fe1 C16 154.6(3) yes . . .
C14 Fe1 C17 162.3(3) yes . . .
C14 Fe1 C18 123.3(3) yes . . .
C14 Fe1 C19 105.2(3) yes . . .
C15 Fe1 C16 40.7(3) yes . . .
C15 Fe1 C17 68.9(3) yes . . .
C15 Fe1 C18 69.1(3) yes . . .
C15 Fe1 C19 41.6(3) yes . . .
C16 Fe1 C17 40.3(3) yes . . .
C16 Fe1 C18 68.6(3) yes . . .
C16 Fe1 C19 68.5(3) yes . . .
C17 Fe1 C18 41.5(3) yes . . .
C17 Fe1 C19 68.5(3) yes . . .
C18 Fe1 C19 40.1(3) yes . . .
F1 P1 F2 89.0(3) yes . . .
F1 P1 F3 90.5(3) yes . . .
F1 P1 F4 177.6(3) yes . . .
F1 P1 F5 91.8(3) yes . . .
F1 P1 F6 90.0(3) yes . . .
F2 P1 F3 89.4(3) yes . . .
F2 P1 F4 89.1(3) yes . . .
F2 P1 F5 178.1(3) yes . . .
F2 P1 F6 87.7(3) yes . . .
F3 P1 F4 90.9(3) yes . . .
F3 P1 F5 92.4(3) yes . . .
F3 P1 F6 177.1(4) yes . . .
F4 P1 F5 90.1(3) yes . . .
F4 P1 F6 88.5(3) yes . . .
F5 P1 F6 90.5(3) yes . . .
C25 O1 C26 114.9(4) yes . . .
C27 O2 C28 113.9(5) yes . . .
C29 O3 C30 112.0(5) yes . . .
C31 O4 C32 115.6(5) yes . . .
C37 O5 C38 114.6(4) yes . . .
C39 O6 C40 112.0(4) yes . . .
C41 O7 C42 111.5(4) yes . . .
C20 O8 C43 114.5(4) yes . . .
C8 N1 C9 109.5(4) yes . . .
C1 C2 C3 119.9(5) yes . . .
C1 C2 C7 121.0(5) yes . . .
C3 C2 C7 119.1(5) yes . . .
C2 C3 C4 119.6(5) yes . . .
C3 C4 C5 120.9(5) yes . . .
C4 C5 C6 119.4(5) yes . . .
C4 C5 C8 121.1(5) yes . . .
C6 C5 C8 119.6(4) yes . . .
C5 C6 C7 120.1(5) yes . . .
C2 C7 C6 120.9(5) yes . . .
N1 C8 C5 111.6(4) yes . . .
N1 C9 C10 111.5(4) yes . . .
Fe1 C10 C9 122.5(4) yes . . .
Fe1 C10 C11 70.3(3) yes . . .
Fe1 C10 C14 70.0(3) yes . . .
C9 C10 C11 127.2(5) yes . . .
C9 C10 C14 124.5(5) yes . . .
C11 C10 C14 108.2(4) yes . . .
Fe1 C11 C10 68.6(3) yes . . .
Fe1 C11 C12 70.1(4) yes . . .
C10 C11 C12 108.1(5) yes . . .
Fe1 C12 C11 69.4(3) yes . . .
Fe1 C12 C13 69.6(3) yes . . .
C11 C12 C13 108.6(5) yes . . .
Fe1 C13 C12 69.8(3) yes . . .
Fe1 C13 C14 68.8(3) yes . . .
C12 C13 C14 107.6(5) yes . . .
Fe1 C14 C10 68.8(3) yes . . .
Fe1 C14 C13 69.9(3) yes . . .
C10 C14 C13 107.6(5) yes . . .
Fe1 C15 C16 69.7(4) yes . . .
Fe1 C15 C19 70.3(4) yes . . .
C16 C15 C19 106.9(5) yes . . .
Fe1 C16 C15 69.5(4) yes . . .
Fe1 C16 C17 70.3(4) yes . . .
C15 C16 C17 109.7(6) yes . . .
Fe1 C17 C16 69.3(3) yes . . .
Fe1 C17 C18 69.1(3) yes . . .
C16 C17 C18 107.2(5) yes . . .
Fe1 C18 C17 69.5(4) yes . . .
Fe1 C18 C19 70.7(4) yes . . .
C17 C18 C19 108.4(6) yes . . .
Fe1 C19 C15 68.1(4) yes . . .
Fe1 C19 C18 69.2(4) yes . . .
C15 C19 C18 107.8(6) yes . . .
O8 C20 C21 124.6(5) yes . . .
O8 C20 C25 113.7(5) yes . . .
C21 C20 C25 121.6(6) yes . . .
C20 C21 C22 119.1(5) yes . . .
C21 C22 C23 119.4(6) yes . . .
C22 C23 C24 122.3(7) yes . . .
C23 C24 C25 118.5(5) yes . . .
O1 C25 C20 116.3(5) yes . . .
O1 C25 C24 124.5(5) yes . . .
C20 C25 C24 119.2(5) yes . . .
O1 C26 C27 106.9(5) yes . . .
O2 C27 C26 111.1(4) yes . . .
O2 C28 C29 112.5(5) yes . . .
O3 C29 C28 112.2(6) yes . . .
O3 C30 C31 107.2(5) yes . . .
O4 C31 C30 106.6(5) yes . . .
O4 C32 C33 126.8(5) yes . . .
O4 C32 C37 115.6(5) yes . . .
C33 C32 C37 117.7(6) yes . . .
C32 C33 C34 121.2(6) yes . . .
C33 C34 C35 120.8(7) yes . . .
C34 C35 C36 119.9(6) yes . . .
C35 C36 C37 120.1(5) yes . . .
O5 C37 C32 113.9(5) yes . . .
O5 C37 C36 125.8(5) yes . . .
C32 C37 C36 120.4(5) yes . . .
O5 C38 C39 104.8(4) yes . . .
O6 C39 C38 111.9(4) yes . . .
O6 C40 C41 109.5(4) yes . . .
O7 C41 C40 107.8(4) yes . . .
O7 C42 C43 108.7(4) yes . . .
O8 C43 C42 105.9(5) yes . . .
C8 N1 H1A 109.138 no . . .
C8 N1 H1B 109.138 no . . .
C9 N1 H1A 109.796 no . . .
C9 N1 H1B 109.796 no . . .
H1A N1 H1B 109.495 no . . .
C2 C1 H1C 109.501 no . . .
C2 C1 H1D 109.499 no . . .
C2 C1 H1E 109.500 no . . .
H1C C1 H1D 109.442 no . . .
H1C C1 H1E 109.442 no . . .
H1D C1 H1E 109.443 no . . .
C2 C3 H3 120.188 no . . .
C4 C3 H3 120.189 no . . .
C3 C4 H4 119.556 no . . .
C5 C4 H4 119.556 no . . .
C5 C6 H6 119.955 no . . .
C7 C6 H6 119.955 no . . .
C2 C7 H7 119.564 no . . .
C6 C7 H7 119.563 no . . .
N1 C8 H8A 108.925 no . . .
N1 C8 H8B 108.926 no . . .
C5 C8 H8A 108.931 no . . .
C5 C8 H8B 108.930 no . . .
H8A C8 H8B 109.500 no . . .
N1 C9 H9A 109.581 no . . .
N1 C9 H9B 109.581 no . . .
C10 C9 H9A 108.351 no . . .
C10 C9 H9B 108.350 no . . .
H9A C9 H9B 109.482 no . . .
Fe1 C11 H11 125.957 no . . .
C10 C11 H11 125.958 no . . .
C12 C11 H11 125.957 no . . .
Fe1 C12 H12 125.688 no . . .
C11 C12 H12 125.689 no . . .
C13 C12 H12 125.688 no . . .
Fe1 C13 H13 126.221 no . . .
C12 C13 H13 126.222 no . . .
C14 C13 H13 126.222 no . . .
Fe1 C14 H14 126.204 no . . .
C10 C14 H14 126.204 no . . .
C13 C14 H14 126.204 no . . .
Fe1 C15 H15 126.535 no . . .
C16 C15 H15 126.535 no . . .
C19 C15 H15 126.535 no . . .
Fe1 C16 H16 125.161 no . . .
C15 C16 H16 125.161 no . . .
C17 C16 H16 125.162 no . . .
Fe1 C17 H17 126.415 no . . .
C16 C17 H17 126.415 no . . .
C18 C17 H17 126.414 no . . .
Fe1 C18 H18 125.815 no . . .
C17 C18 H18 125.815 no . . .
C19 C18 H18 125.815 no . . .
Fe1 C19 H19 126.049 no . . .
C15 C19 H19 126.049 no . . .
C18 C19 H19 126.048 no . . .
C20 C21 H21 120.470 no . . .
C22 C21 H21 120.470 no . . .
C21 C22 H22 120.316 no . . .
C23 C22 H22 120.316 no . . .
C22 C23 H23 118.869 no . . .
C24 C23 H23 118.869 no . . .
C23 C24 H24 120.769 no . . .
C25 C24 H24 120.768 no . . .
O1 C26 H26A 107.865 no . . .
O1 C26 H26B 107.864 no . . .
C27 C26 H26A 112.384 no . . .
C27 C26 H26B 112.385 no . . .
H26A C26 H26B 109.228 no . . .
O2 C27 H27A 106.232 no . . .
O2 C27 H27B 106.232 no . . .
C26 C27 H27A 111.931 no . . .
C26 C27 H27B 111.930 no . . .
H27A C27 H27B 109.104 no . . .
O2 C28 H28A 106.649 no . . .
O2 C28 H28B 106.649 no . . .
C29 C28 H28A 110.769 no . . .
C29 C28 H28B 110.769 no . . .
H28A C28 H28B 109.299 no . . .
O3 C29 H29A 105.934 no . . .
O3 C29 H29B 105.933 no . . .
C28 C29 H29A 111.680 no . . .
C28 C29 H29B 111.680 no . . .
H29A C29 H29B 109.107 no . . .
O3 C30 H30A 108.875 no . . .
O3 C30 H30B 108.875 no . . .
C31 C30 H30A 111.201 no . . .
C31 C30 H30B 111.201 no . . .
H30A C30 H30B 109.429 no . . .
O4 C31 H31A 109.170 no . . .
O4 C31 H31B 109.170 no . . .
C30 C31 H31A 111.208 no . . .
C30 C31 H31B 111.209 no . . .
H31A C31 H31B 109.445 no . . .
C32 C33 H33 119.401 no . . .
C34 C33 H33 119.402 no . . .
C33 C34 H34 119.615 no . . .
C35 C34 H34 119.615 no . . .
C34 C35 H35 120.029 no . . .
C36 C35 H35 120.029 no . . .
C35 C36 H36 119.966 no . . .
C37 C36 H36 119.966 no . . .
O5 C38 H38A 108.203 no . . .
O5 C38 H38B 108.203 no . . .
C39 C38 H38A 113.095 no . . .
C39 C38 H38B 113.094 no . . .
H38A C38 H38B 109.166 no . . .
O6 C39 H39A 105.744 no . . .
O6 C39 H39B 105.744 no . . .
C38 C39 H39A 111.998 no . . .
C38 C39 H39B 111.998 no . . .
H39A C39 H39B 109.032 no . . .
O6 C40 H40A 107.580 no . . .
O6 C40 H40B 107.579 no . . .
C41 C40 H40A 111.339 no . . .
C41 C40 H40B 111.339 no . . .
H40A C40 H40B 109.323 no . . .
O7 C41 H41A 107.825 no . . .
O7 C41 H41B 107.824 no . . .
C40 C41 H41A 111.960 no . . .
C40 C41 H41B 111.959 no . . .
H41A C41 H41B 109.277 no . . .
O7 C42 H42A 106.497 no . . .
O7 C42 H42B 106.497 no . . .
C43 C42 H42A 112.864 no . . .
C43 C42 H42B 112.864 no . . .
H42A C42 H42B 108.981 no . . .
O8 C43 H43A 107.842 no . . .
O8 C43 H43B 107.843 no . . .
C42 C43 H43A 112.890 no . . .
C42 C43 H43B 112.890 no . . .
H43A C43 H43B 109.153 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sb1 F1 1.640(10) yes . .
Sb1 F2 1.607(10) yes . .
Sb1 F3 1.641(9) yes . .
Sb1 F4 1.580(10) yes . .
Sb1 F5 1.641(10) yes . .
Sb1 F6 1.593(9) yes . .
Fe1 C10 2.032(5) yes . .
Fe1 C11 2.056(6) yes . .
Fe1 C12 2.065(6) yes . .
Fe1 C13 2.063(6) yes . .
Fe1 C14 2.049(5) yes . .
Fe1 C15 2.041(6) yes . .
Fe1 C16 2.044(6) yes . .
Fe1 C17 2.057(6) yes . .
Fe1 C18 2.051(7) yes . .
Fe1 C19 2.070(7) yes . .
P1 F1 1.605(6) yes . .
P1 F2 1.669(6) yes . .
P1 F3 1.590(5) yes . .
P1 F4 1.614(6) yes . .
P1 F5 1.578(6) yes . .
P1 F6 1.644(5) yes . .
O1 C25 1.380(7) yes . .
O1 C26 1.441(6) yes . .
O2 C27 1.427(7) yes . .
O2 C28 1.412(8) yes . .
O3 C29 1.386(10) yes . .
O3 C30 1.442(9) yes . .
O4 C31 1.447(7) yes . .
O4 C32 1.360(8) yes . .
O5 C37 1.387(7) yes . .
O5 C38 1.444(6) yes . .
O6 C39 1.432(7) yes . .
O6 C40 1.437(6) yes . .
O7 C41 1.429(7) yes . .
O7 C42 1.411(7) yes . .
O8 C20 1.405(7) yes . .
O8 C43 1.430(6) yes . .
N1 C8 1.504(6) yes . .
N1 C9 1.515(7) yes . .
C1 C2 1.511(9) yes . .
C2 C3 1.408(8) yes . .
C2 C7 1.398(7) yes . .
C3 C4 1.400(8) yes . .
C4 C5 1.391(7) yes . .
C5 C6 1.403(8) yes . .
C5 C8 1.504(8) yes . .
C6 C7 1.389(8) yes . .
C9 C10 1.494(7) yes . .
C10 C11 1.434(7) yes . .
C10 C14 1.437(8) yes . .
C11 C12 1.428(8) yes . .
C12 C13 1.432(8) yes . .
C13 C14 1.451(7) yes . .
C15 C16 1.422(9) yes . .
C15 C19 1.461(10) yes . .
C16 C17 1.414(9) yes . .
C17 C18 1.454(9) yes . .
C18 C19 1.411(9) yes . .
C20 C21 1.360(8) yes . .
C20 C25 1.409(7) yes . .
C21 C22 1.420(9) yes . .
C22 C23 1.363(9) yes . .
C23 C24 1.395(9) yes . .
C24 C25 1.397(8) yes . .
C26 C27 1.523(8) yes . .
C28 C29 1.479(10) yes . .
C30 C31 1.484(10) yes . .
C32 C33 1.408(9) yes . .
C32 C37 1.423(7) yes . .
C33 C34 1.356(10) yes . .
C34 C35 1.379(9) yes . .
C35 C36 1.398(9) yes . .
C36 C37 1.371(8) yes . .
C38 C39 1.537(8) yes . .
C40 C41 1.502(7) yes . .
C42 C43 1.523(9) yes . .
N1 H1A 0.970 no . .
N1 H1B 0.970 no . .
C1 H1C 0.960 no . .
C1 H1D 0.960 no . .
C1 H1E 0.960 no . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C11 H11 0.980 no . .
C12 H12 0.980 no . .
C13 H13 0.980 no . .
C14 H14 0.980 no . .
C15 H15 0.980 no . .
C16 H16 0.980 no . .
C17 H17 0.980 no . .
C18 H18 0.980 no . .
C19 H19 0.980 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27A 0.970 no . .
C27 H27B 0.970 no . .
C28 H28A 0.970 no . .
C28 H28B 0.970 no . .
C29 H29A 0.970 no . .
C29 H29B 0.970 no . .
C30 H30A 0.970 no . .
C30 H30B 0.970 no . .
C31 H31A 0.970 no . .
C31 H31B 0.970 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C35 H35 0.930 no . .
C36 H36 0.930 no . .
C38 H38A 0.970 no . .
C38 H38B 0.970 no . .
C39 H39A 0.970 no . .
C39 H39B 0.970 no . .
C40 H40A 0.970 no . .
C40 H40B 0.970 no . .
C41 H41A 0.970 no . .
C41 H41B 0.970 no . .
C42 H42A 0.970 no . .
C42 H42B 0.970 no . .
C43 H43A 0.970 no . .
C43 H43B 0.970 no . .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1B O6 . . . 2.961(5) 0.970 2.265 127.8 no
