#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:30:46 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243151.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_7243151
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 P0.84 Sb0.16'
_chemical_formula_sum            'C43 H54 F6 Fe N O8 P0.84 Sb0.16'
_chemical_formula_weight         928.24
_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                86.836(9)
_cell_angle_beta                 77.378(6)
_cell_angle_gamma                88.730(9)
_cell_formula_units_Z            2
_cell_length_a                   10.170(3)
_cell_length_b                   11.106(4)
_cell_length_c                   19.439(6)
_cell_measurement_reflns_used    5118
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.10
_cell_volume                     2139.2(12)
_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  0.0498
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16936
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             967.52
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.680
_refine_diff_density_min         -0.770
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.470
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9383
_refine_ls_number_restraints     30
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2780
_reflns_number_gt                6282
_reflns_number_total             9383
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ce00457c2.cif
_cod_data_source_block           130704fkc241b-1
_cod_depositor_comments
'Adding full bibliography for 7243143--7243153.cif.'
_cod_original_cell_volume        2139.0(11)
_cod_database_code               7243151
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 -0.0521(6) -0.2626(5) 0.2435(3) 0.025(2) Uani 0.160(3) 2 d . . .
Fe1 Fe 0.31662(7) 0.37025(7) 0.43128(4) 0.0276(3) Uani 1.0 2 d . . .
P1 P -0.0624(4) -0.2607(4) 0.2481(2) 0.0253(16) Uani 0.840(3) 2 d . . .
F1 F -0.1281(4) -0.1537(4) 0.20454(19) 0.0507(9) Uani 1.0 2 d . . .
F2 F -0.0537(4) -0.3495(3) 0.17812(18) 0.0465(9) Uani 1.0 2 d . . .
F3 F -0.2059(4) -0.3133(3) 0.28389(17) 0.0425(8) Uani 1.0 2 d . . .
F4 F 0.0142(4) -0.3709(3) 0.28560(18) 0.0477(9) Uani 1.0 2 d . . .
F5 F -0.0594(4) -0.1761(3) 0.31058(18) 0.0470(9) Uani 1.0 2 d . . .
F6 F 0.0930(4) -0.2112(3) 0.20581(17) 0.0417(8) Uani 1.0 2 d . . .
O1 O 0.1895(4) 0.3821(3) 0.13196(18) 0.0305(9) Uani 1.0 2 d . . .
O2 O 0.4170(4) 0.5248(3) 0.14242(18) 0.0267(8) Uani 1.0 2 d . . .
O3 O 0.6448(4) 0.4286(3) 0.17548(18) 0.0275(8) Uani 1.0 2 d . . .
O4 O 0.7692(4) 0.2958(4) 0.28043(18) 0.0308(9) Uani 1.0 2 d . . .
O5 O 0.6855(4) 0.0997(4) 0.3530(2) 0.0380(10) Uani 1.0 2 d . . .
O6 O 0.4567(5) -0.0478(4) 0.3500(3) 0.0489(12) Uani 1.0 2 d . . .
O7 O 0.2247(4) 0.0467(3) 0.3086(2) 0.0340(9) Uani 1.0 2 d . . .
O8 O 0.1041(4) 0.1851(3) 0.20417(18) 0.0272(8) Uani 1.0 2 d . . .
N1 N 0.4078(4) 0.2692(4) 0.2115(2) 0.0229(9) Uani 1.0 2 d . . .
C1 C 0.3275(6) 0.1145(6) -0.0972(3) 0.0400(14) Uani 1.0 2 d . . .
C2 C 0.3688(6) 0.1288(5) -0.0268(3) 0.0294(12) Uani 1.0 2 d . . .
C3 C 0.3289(6) 0.0443(5) 0.0295(3) 0.0291(12) Uani 1.0 2 d . . .
C4 C 0.3653(5) 0.0558(5) 0.0941(3) 0.0273(11) Uani 1.0 2 d . . .
C5 C 0.4434(6) 0.1543(5) 0.1024(3) 0.0252(11) Uani 1.0 2 d . . .
C6 C 0.4841(6) 0.2396(5) 0.0463(3) 0.0300(12) Uani 1.0 2 d . . .
C7 C 0.4438(6) 0.2263(5) -0.0172(3) 0.0282(11) Uani 1.0 2 d . . .
C8 C 0.4845(6) 0.1668(5) 0.1717(3) 0.0268(11) Uani 1.0 2 d . . .
C9 C 0.4331(6) 0.2626(5) 0.2857(3) 0.0250(11) Uani 1.0 2 d . . .
C10 C 0.3776(5) 0.3735(5) 0.3249(3) 0.0235(10) Uani 1.0 2 d . . .
C11 C 0.2382(5) 0.4085(5) 0.3443(3) 0.0264(11) Uani 1.0 2 d . . .
C12 C 0.2295(6) 0.5140(5) 0.3854(3) 0.0315(12) Uani 1.0 2 d . . .
C13 C 0.3656(6) 0.5412(5) 0.3903(3) 0.0325(12) Uani 1.0 2 d . . .
C14 C 0.4581(6) 0.4555(5) 0.3528(3) 0.0276(11) Uani 1.0 2 d . . .
C15 C 0.3572(7) 0.1986(6) 0.4639(3) 0.0399(15) Uani 1.0 2 d . . .
C16 C 0.2165(7) 0.2227(6) 0.4845(3) 0.0392(14) Uani 1.0 2 d . . .
C17 C 0.1999(6) 0.3230(6) 0.5289(3) 0.0402(15) Uani 1.0 2 d . . .
C18 C 0.3287(7) 0.3622(6) 0.5360(3) 0.0394(15) Uani 1.0 2 d . . .
C19 C 0.4283(7) 0.2840(6) 0.4954(3) 0.0431(15) Uani 1.0 2 d . . .
C20 C 0.0696(5) 0.2012(5) 0.1393(3) 0.0281(11) Uani 1.0 2 d . . .
C21 C -0.0062(6) 0.1195(6) 0.1129(3) 0.0360(13) Uani 1.0 2 d . . .
C22 C -0.0353(6) 0.1439(6) 0.0460(3) 0.0395(14) Uani 1.0 2 d . . .
C23 C 0.0132(6) 0.2510(6) 0.0062(3) 0.0421(15) Uani 1.0 2 d . . .
C24 C 0.0896(6) 0.3313(6) 0.0331(3) 0.0341(13) Uani 1.0 2 d . . .
C25 C 0.1173(5) 0.3068(5) 0.0999(3) 0.0289(12) Uani 1.0 2 d . . .
C26 C 0.2178(6) 0.4994(5) 0.0984(3) 0.0346(13) Uani 1.0 2 d . . .
C27 C 0.2819(5) 0.5695(5) 0.1470(3) 0.0325(12) Uani 1.0 2 d . . .
C28 C 0.4847(6) 0.5907(5) 0.1856(3) 0.0285(11) Uani 1.0 2 d . . .
C29 C 0.6328(6) 0.5580(5) 0.1671(3) 0.0305(12) Uani 1.0 2 d . . .
C30 C 0.7834(5) 0.3901(5) 0.1678(3) 0.0287(12) Uani 1.0 2 d . . .
C31 C 0.8310(6) 0.3961(5) 0.2362(3) 0.0273(11) Uani 1.0 2 d . . .
C32 C 0.7957(5) 0.2839(5) 0.3476(3) 0.0295(12) Uani 1.0 2 d . . .
C33 C 0.8643(6) 0.3690(5) 0.3758(3) 0.0321(12) Uani 1.0 2 d . . .
C34 C 0.8883(6) 0.3452(6) 0.4440(3) 0.0403(14) Uani 1.0 2 d . . .
C35 C 0.8450(7) 0.2396(6) 0.4818(3) 0.0424(15) Uani 1.0 2 d . . .
C36 C 0.7780(6) 0.1545(6) 0.4538(3) 0.0391(15) Uani 1.0 2 d . . .
C37 C 0.7500(5) 0.1756(5) 0.3854(3) 0.0312(12) Uani 1.0 2 d . . .
C38 C 0.6601(6) -0.0192(5) 0.3863(4) 0.0443(16) Uani 1.0 2 d . . .
C39 C 0.5950(6) -0.0898(6) 0.3385(4) 0.0486(17) Uani 1.0 2 d . . .
C40 C 0.3827(7) -0.1160(6) 0.3139(5) 0.0537(19) Uani 1.0 2 d . . .
C41 C 0.2369(6) -0.0769(6) 0.3275(4) 0.0454(16) Uani 1.0 2 d . . .
C42 C 0.0878(6) 0.0869(5) 0.3180(3) 0.0329(12) Uani 1.0 2 d . . .
C43 C 0.0405(5) 0.0851(5) 0.2490(3) 0.0283(11) Uani 1.0 2 d . . .
H1A H 0.4389 0.3457 0.1878 0.0127 Uiso 1.0 2 calc R . .
H1B H 0.3122 0.2614 0.2136 0.0127 Uiso 1.0 2 calc R . .
H1C H 0.4067 0.1097 -0.1344 0.0127 Uiso 1.0 2 calc R . .
H1D H 0.2762 0.0422 -0.0944 0.0127 Uiso 1.0 2 calc R . .
H1E H 0.2736 0.1827 -0.1071 0.0127 Uiso 1.0 2 calc R . .
H3 H 0.2771 -0.0209 0.0239 0.0127 Uiso 1.0 2 calc R . .
H4 H 0.3382 -0.0012 0.1311 0.0127 Uiso 1.0 2 calc R . .
H6 H 0.5373 0.3042 0.0513 0.0127 Uiso 1.0 2 calc R . .
H7 H 0.4680 0.2845 -0.0538 0.0127 Uiso 1.0 2 calc R . .
H8A H 0.5803 0.1828 0.1624 0.0127 Uiso 1.0 2 calc R . .
H8B H 0.4656 0.0921 0.2001 0.0127 Uiso 1.0 2 calc R . .
H9A H 0.3897 0.1915 0.3111 0.0127 Uiso 1.0 2 calc R . .
H9B H 0.5294 0.2569 0.2829 0.0127 Uiso 1.0 2 calc R . .
H11 H 0.1624 0.3676 0.3323 0.0127 Uiso 1.0 2 calc R . .
H12 H 0.1472 0.5578 0.4067 0.0127 Uiso 1.0 2 calc R . .
H13 H 0.3906 0.6067 0.4166 0.0127 Uiso 1.0 2 calc R . .
H14 H 0.5562 0.4527 0.3476 0.0127 Uiso 1.0 2 calc R . .
H15 H 0.3990 0.1350 0.4332 0.0127 Uiso 1.0 2 calc R . .
H16 H 0.1445 0.1789 0.4708 0.0127 Uiso 1.0 2 calc R . .
H17 H 0.1135 0.3606 0.5499 0.0127 Uiso 1.0 2 calc R . .
H18 H 0.3463 0.4296 0.5631 0.0127 Uiso 1.0 2 calc R . .
H19 H 0.5262 0.2885 0.4901 0.0127 Uiso 1.0 2 calc R . .
H21 H -0.0373 0.0493 0.1392 0.0127 Uiso 1.0 2 calc R . .
H22 H -0.0863 0.0901 0.0279 0.0127 Uiso 1.0 2 calc R . .
H23 H -0.0060 0.2675 -0.0380 0.0127 Uiso 1.0 2 calc R . .
H24 H 0.1221 0.4012 0.0069 0.0127 Uiso 1.0 2 calc R . .
H26A H 0.2774 0.4895 0.0527 0.0127 Uiso 1.0 2 calc R . .
H26B H 0.1334 0.5352 0.0916 0.0127 Uiso 1.0 2 calc R . .
H27A H 0.2343 0.5589 0.1959 0.0127 Uiso 1.0 2 calc R . .
H27B H 0.2874 0.6549 0.1333 0.0127 Uiso 1.0 2 calc R . .
H28A H 0.4690 0.6759 0.1762 0.0127 Uiso 1.0 2 calc R . .
H28B H 0.4442 0.5689 0.2345 0.0127 Uiso 1.0 2 calc R . .
H29A H 0.6822 0.5935 0.1981 0.0127 Uiso 1.0 2 calc R . .
H29B H 0.6735 0.5819 0.1185 0.0127 Uiso 1.0 2 calc R . .
H30A H 0.7888 0.3083 0.1523 0.0127 Uiso 1.0 2 calc R . .
H30B H 0.8362 0.4425 0.1309 0.0127 Uiso 1.0 2 calc R . .
H31A H 0.8022 0.4696 0.2601 0.0127 Uiso 1.0 2 calc R . .
H31B H 0.9280 0.3873 0.2295 0.0127 Uiso 1.0 2 calc R . .
H33 H 0.8937 0.4403 0.3502 0.0127 Uiso 1.0 2 calc R . .
H34 H 0.9340 0.4013 0.4636 0.0127 Uiso 1.0 2 calc R . .
H35 H 0.8611 0.2256 0.5269 0.0127 Uiso 1.0 2 calc R . .
H36 H 0.7510 0.0830 0.4797 0.0127 Uiso 1.0 2 calc R . .
H38A H 0.7454 -0.0545 0.3919 0.0127 Uiso 1.0 2 calc R . .
H38B H 0.6015 -0.0110 0.4325 0.0127 Uiso 1.0 2 calc R . .
H39A H 0.5955 -0.1758 0.3502 0.0127 Uiso 1.0 2 calc R . .
H39B H 0.6372 -0.0748 0.2891 0.0127 Uiso 1.0 2 calc R . .
H40A H 0.4270 -0.1056 0.2645 0.0127 Uiso 1.0 2 calc R . .
H40B H 0.3938 -0.1991 0.3299 0.0127 Uiso 1.0 2 calc R . .
H41A H 0.1931 -0.0872 0.3770 0.0127 Uiso 1.0 2 calc R . .
H41B H 0.1864 -0.1198 0.2998 0.0127 Uiso 1.0 2 calc R . .
H42A H 0.0354 0.0333 0.3544 0.0127 Uiso 1.0 2 calc R . .
H42B H 0.0845 0.1675 0.3351 0.0127 Uiso 1.0 2 calc R . .
H43A H -0.0563 0.0960 0.2558 0.0127 Uiso 1.0 2 calc R . .
H43B H 0.0674 0.0116 0.2246 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)
;
P P 0.1023 0.0942
;
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)
;
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 90.1(4) yes . . .
F1 Sb1 F3 87.9(3) yes . . .
F1 Sb1 F4 176.5(4) yes . . .
F1 Sb1 F5 88.9(4) yes . . .
F1 Sb1 F6 91.3(3) yes . . .
F2 Sb1 F3 89.3(4) yes . . .
F2 Sb1 F4 91.2(4) yes . . .
F2 Sb1 F5 176.9(4) yes . . .
F2 Sb1 F6 91.9(3) yes . . .
F3 Sb1 F4 88.8(3) yes . . .
F3 Sb1 F5 87.7(3) yes . . .
F3 Sb1 F6 178.6(4) yes . . .
F4 Sb1 F5 89.7(4) yes . . .
F4 Sb1 F6 92.0(4) yes . . .
F5 Sb1 F6 91.1(4) yes . . .
C10 Fe1 C11 41.4(2) yes . . .
C10 Fe1 C12 69.4(2) yes . . .
C10 Fe1 C13 68.8(2) yes . . .
C10 Fe1 C14 41.3(3) yes . . .
C10 Fe1 C15 104.5(2) yes . . .
C10 Fe1 C16 119.8(3) yes . . .
C10 Fe1 C17 157.1(3) yes . . .
C10 Fe1 C18 159.3(3) yes . . .
C10 Fe1 C19 121.3(3) yes . . .
C11 Fe1 C12 41.2(2) yes . . .
C11 Fe1 C13 69.2(3) yes . . .
C11 Fe1 C14 69.9(2) yes . . .
C11 Fe1 C15 122.7(3) yes . . .
C11 Fe1 C16 107.2(3) yes . . .
C11 Fe1 C17 123.0(3) yes . . .
C11 Fe1 C18 158.5(3) yes . . .
C11 Fe1 C19 159.2(3) yes . . .
C12 Fe1 C13 41.3(3) yes . . .
C12 Fe1 C14 69.8(2) yes . . .
C12 Fe1 C15 161.1(3) yes . . .
C12 Fe1 C16 125.7(3) yes . . .
C12 Fe1 C17 110.1(3) yes . . .
C12 Fe1 C18 122.6(3) yes . . .
C12 Fe1 C19 157.1(3) yes . . .
C13 Fe1 C14 40.9(2) yes . . .
C13 Fe1 C15 154.8(3) yes . . .
C13 Fe1 C16 163.6(3) yes . . .
C13 Fe1 C17 126.8(3) yes . . .
C13 Fe1 C18 108.0(3) yes . . .
C13 Fe1 C19 120.0(3) yes . . .
C14 Fe1 C15 118.1(3) yes . . .
C14 Fe1 C16 154.4(2) yes . . .
C14 Fe1 C17 161.4(3) yes . . .
C14 Fe1 C18 122.9(3) yes . . .
C14 Fe1 C19 104.0(3) yes . . .
C15 Fe1 C16 40.7(3) yes . . .
C15 Fe1 C17 68.3(3) yes . . .
C15 Fe1 C18 69.2(3) yes . . .
C15 Fe1 C19 41.4(3) yes . . .
C16 Fe1 C17 40.8(3) yes . . .
C16 Fe1 C18 69.1(3) yes . . .
C16 Fe1 C19 69.2(3) yes . . .
C17 Fe1 C18 40.5(3) yes . . .
C17 Fe1 C19 68.5(3) yes . . .
C18 Fe1 C19 41.2(3) yes . . .
F1 P1 F2 88.4(3) yes . . .
F1 P1 F3 92.2(3) yes . . .
F1 P1 F4 174.9(3) yes . . .
F1 P1 F5 92.1(3) yes . . .
F1 P1 F6 88.5(3) yes . . .
F2 P1 F3 90.3(3) yes . . .
F2 P1 F4 88.0(3) yes . . .
F2 P1 F5 175.8(4) yes . . .
F2 P1 F6 86.1(3) yes . . .
F3 P1 F4 91.5(3) yes . . .
F3 P1 F5 93.8(3) yes . . .
F3 P1 F6 176.3(4) yes . . .
F4 P1 F5 91.3(3) yes . . .
F4 P1 F6 87.6(3) yes . . .
F5 P1 F6 89.8(3) yes . . .
C25 O1 C26 116.1(5) yes . . .
C27 O2 C28 110.9(4) yes . . .
C29 O3 C30 111.7(4) yes . . .
C31 O4 C32 116.2(4) yes . . .
C37 O5 C38 116.4(5) yes . . .
C39 O6 C40 110.8(5) yes . . .
C41 O7 C42 112.9(4) yes . . .
C20 O8 C43 115.7(4) yes . . .
C8 N1 C9 108.4(4) yes . . .
C8 N1 H1A 109.711 no . . .
C8 N1 H1B 109.711 no . . .
C9 N1 H1A 109.748 no . . .
C9 N1 H1B 109.749 no . . .
H1A N1 H1B 109.500 no . . .
C2 C1 H1C 109.500 no . . .
C2 C1 H1D 109.500 no . . .
C2 C1 H1E 109.500 no . . .
H1C C1 H1D 109.443 no . . .
H1C C1 H1E 109.442 no . . .
H1D C1 H1E 109.442 no . . .
C1 C2 C3 120.5(5) yes . . .
C1 C2 C7 120.9(5) yes . . .
C3 C2 C7 118.6(5) yes . . .
C2 C3 C4 121.3(5) yes . . .
C2 C3 H3 119.332 no . . .
C4 C3 H3 119.331 no . . .
C3 C4 C5 119.1(5) yes . . .
C3 C4 H4 120.438 no . . .
C5 C4 H4 120.438 no . . .
C4 C5 C6 120.1(5) yes . . .
C4 C5 C8 119.5(5) yes . . .
C6 C5 C8 120.3(5) yes . . .
C5 C6 C7 119.2(5) yes . . .
C5 C6 H6 120.422 no . . .
C7 C6 H6 120.422 no . . .
C2 C7 C6 121.6(5) yes . . .
C2 C7 H7 119.216 no . . .
C6 C7 H7 119.217 no . . .
N1 C8 C5 110.9(5) yes . . .
N1 C8 H8A 109.236 no . . .
N1 C8 H8B 109.236 no . . .
C5 C8 H8A 108.985 no . . .
C5 C8 H8B 108.985 no . . .
H8A C8 H8B 109.499 no . . .
N1 C9 C10 111.2(4) yes . . .
N1 C9 H9A 108.965 no . . .
N1 C9 H9B 108.964 no . . .
C10 C9 H9A 109.090 no . . .
C10 C9 H9B 109.090 no . . .
H9A C9 H9B 109.500 no . . .
Fe1 C10 C9 122.5(4) yes . . .
Fe1 C10 C11 70.0(3) yes . . .
Fe1 C10 C14 70.7(3) yes . . .
C9 C10 C11 126.1(5) yes . . .
C9 C10 C14 124.2(5) yes . . .
C11 C10 C14 109.6(5) yes . . .
Fe1 C11 C10 68.6(3) yes . . .
Fe1 C11 C12 70.2(3) yes . . .
Fe1 C11 H11 126.132 no . . .
C10 C11 C12 107.7(5) yes . . .
C10 C11 H11 126.132 no . . .
C12 C11 H11 126.132 no . . .
Fe1 C12 C11 68.6(3) yes . . .
Fe1 C12 C13 68.7(3) yes . . .
Fe1 C12 H12 126.639 no . . .
C11 C12 C13 106.7(5) yes . . .
C11 C12 H12 126.638 no . . .
C13 C12 H12 126.639 no . . .
Fe1 C13 C12 70.0(3) yes . . .
Fe1 C13 C14 70.0(3) yes . . .
Fe1 C13 H13 125.089 no . . .
C12 C13 C14 109.8(5) yes . . .
C12 C13 H13 125.089 no . . .
C14 C13 H13 125.089 no . . .
Fe1 C14 C10 68.0(3) yes . . .
Fe1 C14 C13 69.1(3) yes . . .
Fe1 C14 H14 126.934 no . . .
C10 C14 C13 106.1(5) yes . . .
C10 C14 H14 126.934 no . . .
C13 C14 H14 126.934 no . . .
Fe1 C15 C16 70.3(4) yes . . .
Fe1 C15 C19 69.8(4) yes . . .
Fe1 C15 H15 125.628 no . . .
C16 C15 C19 108.7(5) yes . . .
C16 C15 H15 125.628 no . . .
C19 C15 H15 125.628 no . . .
Fe1 C16 C15 69.0(4) yes . . .
Fe1 C16 C17 69.6(4) yes . . .
Fe1 C16 H16 126.406 no . . .
C15 C16 C17 107.2(6) yes . . .
C15 C16 H16 126.406 no . . .
C17 C16 H16 126.406 no . . .
Fe1 C17 C16 69.6(3) yes . . .
Fe1 C17 C18 70.1(3) yes . . .
Fe1 C17 H17 125.187 no . . .
C16 C17 C18 109.6(5) yes . . .
C16 C17 H17 125.187 no . . .
C18 C17 H17 125.187 no . . .
Fe1 C18 C17 69.4(4) yes . . .
Fe1 C18 C19 68.9(4) yes . . .
Fe1 C18 H18 126.480 no . . .
C17 C18 C19 107.0(6) yes . . .
C17 C18 H18 126.480 no . . .
C19 C18 H18 126.480 no . . .
Fe1 C19 C15 68.9(4) yes . . .
Fe1 C19 C18 69.9(4) yes . . .
Fe1 C19 H19 126.285 no . . .
C15 C19 C18 107.4(6) yes . . .
C15 C19 H19 126.285 no . . .
C18 C19 H19 126.285 no . . .
O8 C20 C21 123.8(5) yes . . .
O8 C20 C25 115.5(5) yes . . .
C21 C20 C25 120.7(6) yes . . .
C20 C21 C22 119.4(6) yes . . .
C20 C21 H21 120.312 no . . .
C22 C21 H21 120.312 no . . .
C21 C22 C23 119.8(6) yes . . .
C21 C22 H22 120.107 no . . .
C23 C22 H22 120.107 no . . .
C22 C23 C24 120.1(6) yes . . .
C22 C23 H23 119.949 no . . .
C24 C23 H23 119.949 no . . .
C23 C24 C25 119.8(5) yes . . .
C23 C24 H24 120.113 no . . .
C25 C24 H24 120.113 no . . .
O1 C25 C20 115.6(5) yes . . .
O1 C25 C24 124.2(5) yes . . .
C20 C25 C24 120.2(6) yes . . .
O1 C26 C27 106.5(5) yes . . .
O1 C26 H26A 107.880 no . . .
O1 C26 H26B 107.880 no . . .
C27 C26 H26A 112.563 no . . .
C27 C26 H26B 112.562 no . . .
H26A C26 H26B 109.206 no . . .
O2 C27 C26 108.3(5) yes . . .
O2 C27 H27A 107.557 no . . .
O2 C27 H27B 107.557 no . . .
C26 C27 H27A 111.994 no . . .
C26 C27 H27B 111.993 no . . .
H27A C27 H27B 109.246 no . . .
O2 C28 C29 108.2(4) yes . . .
O2 C28 H28A 107.644 no . . .
O2 C28 H28B 107.644 no . . .
C29 C28 H28A 111.969 no . . .
C29 C28 H28B 111.969 no . . .
H28A C28 H28B 109.257 no . . .
O3 C29 C28 107.9(4) yes . . .
O3 C29 H29A 107.948 no . . .
O3 C29 H29B 107.948 no . . .
C28 C29 H29A 111.798 no . . .
C28 C29 H29B 111.798 no . . .
H29A C29 H29B 109.307 no . . .
O3 C30 C31 111.9(4) yes . . .
O3 C30 H30A 106.692 no . . .
O3 C30 H30B 106.692 no . . .
C31 C30 H30A 111.042 no . . .
C31 C30 H30B 111.041 no . . .
H30A C30 H30B 109.273 no . . .
O4 C31 C30 105.5(5) yes . . .
O4 C31 H31A 108.371 no . . .
O4 C31 H31B 108.371 no . . .
C30 C31 H31A 112.555 no . . .
C30 C31 H31B 112.555 no . . .
H31A C31 H31B 109.260 no . . .
O4 C32 C33 124.0(5) yes . . .
O4 C32 C37 114.3(5) yes . . .
C33 C32 C37 121.7(5) yes . . .
C32 C33 C34 118.7(5) yes . . .
C32 C33 H33 120.655 no . . .
C34 C33 H33 120.656 no . . .
C33 C34 C35 120.7(6) yes . . .
C33 C34 H34 119.660 no . . .
C35 C34 H34 119.662 no . . .
C34 C35 C36 120.9(6) yes . . .
C34 C35 H35 119.563 no . . .
C36 C35 H35 119.563 no . . .
C35 C36 C37 120.3(6) yes . . .
C35 C36 H36 119.833 no . . .
C37 C36 H36 119.833 no . . .
O5 C37 C32 116.7(5) yes . . .
O5 C37 C36 125.5(5) yes . . .
C32 C37 C36 117.7(6) yes . . .
O5 C38 C39 106.8(6) yes . . .
O5 C38 H38A 108.166 no . . .
O5 C38 H38B 108.166 no . . .
C39 C38 H38A 112.143 no . . .
C39 C38 H38B 112.143 no . . .
H38A C38 H38B 109.289 no . . .
O6 C39 C38 105.8(5) yes . . .
O6 C39 H39A 108.592 no . . .
O6 C39 H39B 108.592 no . . .
C38 C39 H39A 112.186 no . . .
C38 C39 H39B 112.186 no . . .
H39A C39 H39B 109.324 no . . .
O6 C40 C41 111.6(6) yes . . .
O6 C40 H40A 105.570 no . . .
O6 C40 H40B 105.569 no . . .
C41 C40 H40A 112.342 no . . .
C41 C40 H40B 112.342 no . . .
H40A C40 H40B 108.949 no . . .
O7 C41 C40 110.9(5) yes . . .
O7 C41 H41A 106.258 no . . .
O7 C41 H41B 106.258 no . . .
C40 C41 H41A 111.990 no . . .
C40 C41 H41B 111.990 no . . .
H41A C41 H41B 109.099 no . . .
O7 C42 C43 110.7(4) yes . . .
O7 C42 H42A 106.459 no . . .
O7 C42 H42B 106.459 no . . .
C43 C42 H42A 111.889 no . . .
C43 C42 H42B 111.889 no . . .
H42A C42 H42B 109.138 no . . .
O8 C43 C42 107.0(5) yes . . .
O8 C43 H43A 107.971 no . . .
O8 C43 H43B 107.971 no . . .
C42 C43 H43A 112.195 no . . .
C42 C43 H43B 112.196 no . . .
H43A C43 H43B 109.263 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 1.657(7) yes . .
Sb1 F2 1.640(7) yes . .
Sb1 F3 1.683(6) yes . .
Sb1 F4 1.634(7) yes . .
Sb1 F5 1.650(7) yes . .
Sb1 F6 1.600(6) yes . .
Fe1 C10 2.023(5) yes . .
Fe1 C11 2.041(6) yes . .
Fe1 C12 2.063(6) yes . .
Fe1 C13 2.046(6) yes . .
Fe1 C14 2.059(5) yes . .
Fe1 C15 2.038(6) yes . .
Fe1 C16 2.054(6) yes . .
Fe1 C17 2.054(5) yes . .
Fe1 C18 2.063(6) yes . .
Fe1 C19 2.050(7) yes . .
P1 F1 1.635(6) yes . .
P1 F2 1.709(6) yes . .
P1 F3 1.582(5) yes . .
P1 F4 1.657(6) yes . .
P1 F5 1.582(6) yes . .
P1 F6 1.702(5) yes . .
O1 C25 1.382(7) yes . .
O1 C26 1.430(7) yes . .
O2 C27 1.437(7) yes . .
O2 C28 1.435(7) yes . .
O3 C29 1.442(6) yes . .
O3 C30 1.442(6) yes . .
O4 C31 1.437(6) yes . .
O4 C32 1.388(7) yes . .
O5 C37 1.341(8) yes . .
O5 C38 1.440(7) yes . .
O6 C39 1.446(8) yes . .
O6 C40 1.395(10) yes . .
O7 C41 1.411(7) yes . .
O7 C42 1.429(7) yes . .
O8 C20 1.382(7) yes . .
O8 C43 1.445(6) yes . .
N1 C8 1.515(7) yes . .
N1 C9 1.516(7) yes . .
N1 H1A 0.970 no . .
N1 H1B 0.970 no . .
C1 C2 1.535(9) yes . .
C1 H1C 0.960 no . .
C1 H1D 0.960 no . .
C1 H1E 0.960 no . .
C2 C3 1.398(7) yes . .
C2 C7 1.382(8) yes . .
C3 C4 1.397(8) yes . .
C3 H3 0.930 no . .
C4 C5 1.402(8) yes . .
C4 H4 0.930 no . .
C5 C6 1.401(7) yes . .
C5 C8 1.510(8) yes . .
C6 C7 1.400(8) yes . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 C10 1.518(7) yes . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 C11 1.435(7) yes . .
C10 C14 1.440(8) yes . .
C11 C12 1.445(8) yes . .
C11 H11 0.980 no . .
C12 C13 1.448(9) yes . .
C12 H12 0.980 no . .
C13 C14 1.436(7) yes . .
C13 H13 0.980 no . .
C14 H14 0.980 no . .
C15 C16 1.422(9) yes . .
C15 C19 1.444(10) yes . .
C15 H15 0.980 no . .
C16 C17 1.430(9) yes . .
C16 H16 0.980 no . .
C17 C18 1.426(10) yes . .
C17 H17 0.980 no . .
C18 C19 1.446(9) yes . .
C18 H18 0.980 no . .
C19 H19 0.980 no . .
C20 C21 1.392(9) yes . .
C20 C25 1.400(7) yes . .
C21 C22 1.407(9) yes . .
C21 H21 0.930 no . .
C22 C23 1.420(9) yes . .
C22 H22 0.930 no . .
C23 C24 1.391(9) yes . .
C23 H23 0.930 no . .
C24 C25 1.399(8) yes . .
C24 H24 0.930 no . .
C26 C27 1.515(9) yes . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27A 0.970 no . .
C27 H27B 0.970 no . .
C28 C29 1.511(8) yes . .
C28 H28A 0.970 no . .
C28 H28B 0.970 no . .
C29 H29A 0.970 no . .
C29 H29B 0.970 no . .
C30 C31 1.515(8) yes . .
C30 H30A 0.970 no . .
C30 H30B 0.970 no . .
C31 H31A 0.970 no . .
C31 H31B 0.970 no . .
C32 C33 1.392(9) yes . .
C32 C37 1.407(8) yes . .
C33 C34 1.408(9) yes . .
C33 H33 0.930 no . .
C34 C35 1.377(9) yes . .
C34 H34 0.930 no . .
C35 C36 1.379(10) yes . .
C35 H35 0.930 no . .
C36 C37 1.427(9) yes . .
C36 H36 0.930 no . .
C38 C39 1.513(11) yes . .
C38 H38A 0.970 no . .
C38 H38B 0.970 no . .
C39 H39A 0.970 no . .
C39 H39B 0.970 no . .
C40 C41 1.507(10) yes . .
C40 H40A 0.970 no . .
C40 H40B 0.970 no . .
C41 H41A 0.970 no . .
C41 H41B 0.970 no . .
C42 C43 1.521(9) yes . .
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 H1A O2 . . . 3.067(5) 0.970 2.158 155.6 no
N1 H1A O3 . . . 2.958(6) 0.970 2.265 127.6 no
