#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:30:46 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243148.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_7243148
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 P0.35 Sb0.65'
_chemical_formula_sum            'C43 H54 F6 Fe N O8 P0.35 Sb0.65'
_chemical_formula_weight         972.72
_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                85.765(7)
_cell_angle_beta                 86.936(6)
_cell_angle_gamma                87.915(7)
_cell_formula_units_Z            2
_cell_length_a                   10.163(3)
_cell_length_b                   11.824(4)
_cell_length_c                   17.902(5)
_cell_measurement_reflns_used    7283
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.31
_cell_volume                     2141.2(11)
_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  0.0201
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17426
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1002.80
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.220
_refine_diff_density_min         -2.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     246
_refine_ls_number_reflns         9392
_refine_ls_number_restraints     30
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1461P)²+12.4904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2659
_reflns_number_gt                8017
_reflns_number_total             9392
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ce00457c2.cif
_cod_data_source_block           131205fkc259c-1
_cod_depositor_comments
'Adding full bibliography for 7243143--7243153.cif.'
_cod_original_cell_volume        2141.1(11)
_cod_database_code               7243148
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 0.58178(10) -0.23007(9) 0.76207(6) 0.0268(5) Uani 0.650(4) 2 d . . .
Fe1 Fe 0.16376(8) 0.13046(7) 0.57665(4) 0.0267(3) Uani 1.0 2 d . . .
P1 P 0.5773(6) -0.2256(5) 0.7712(4) 0.0123(18) Uani 0.350(4) 2 d . . .
F1 F 0.5902(5) -0.1445(4) 0.8432(3) 0.0560(12) Uani 1.0 2 d . . .
F2 F 0.6509(5) -0.3494(4) 0.8158(3) 0.0569(12) Uani 1.0 2 d . . .
F3 F 0.4198(5) -0.2729(5) 0.7966(3) 0.0587(12) Uani 1.0 2 d . . .
F4 F 0.5721(5) -0.3136(4) 0.6850(3) 0.0560(12) Uani 1.0 2 d . . .
F5 F 0.5129(6) -0.1091(5) 0.7113(3) 0.0633(13) Uani 1.0 2 d . . .
F6 F 0.7420(4) -0.1856(4) 0.7317(3) 0.0480(10) Uani 1.0 2 d . . .
O1 O 0.3497(5) 0.1498(4) 0.8608(3) 0.0407(11) Uani 1.0 2 d . . .
O2 O 0.1265(8) 0.0090(7) 0.8749(4) 0.0727(18) Uani 1.0 2 d . . .
O3 O -0.1266(5) 0.0960(4) 0.8537(3) 0.0401(11) Uani 1.0 2 d . . .
O4 O -0.2551(4) 0.2001(4) 0.7213(3) 0.0301(9) Uani 1.0 2 d . . .
O5 O -0.2011(4) 0.3894(4) 0.6474(3) 0.0280(9) Uani 1.0 2 d . . .
O6 O 0.0092(4) 0.5327(4) 0.6837(3) 0.0274(8) Uani 1.0 2 d . . .
O7 O 0.2762(4) 0.4549(4) 0.6517(3) 0.0286(9) Uani 1.0 2 d . . .
O8 O 0.4161(4) 0.3349(4) 0.7792(3) 0.0312(9) Uani 1.0 2 d . . .
N1 N 0.0850(5) 0.2410(4) 0.8052(3) 0.0275(10) Uani 1.0 2 d . . .
C1 C -0.0088(13) 0.3302(11) 1.1621(8) 0.084(4) Uani 1.0 2 d . . .
C2 C 0.0101(8) 0.3363(7) 1.0760(5) 0.0489(17) Uani 1.0 2 d . . .
C3 C 0.1324(10) 0.3455(8) 1.0405(6) 0.059(2) Uani 1.0 2 d . . .
C4 C 0.1468(9) 0.3537(8) 0.9628(5) 0.0525(18) Uani 1.0 2 d . . .
C5 C 0.0378(7) 0.3478(6) 0.9192(4) 0.0329(13) Uani 1.0 2 d . . .
C6 C -0.0858(7) 0.3363(6) 0.9557(4) 0.0363(14) Uani 1.0 2 d . . .
C7 C -0.0998(8) 0.3318(7) 1.0328(4) 0.0429(15) Uani 1.0 2 d . . .
C8 C 0.0531(7) 0.3555(6) 0.8356(4) 0.0409(15) Uani 1.0 2 d . . .
C9 C 0.0848(6) 0.2502(5) 0.7204(4) 0.0282(11) Uani 1.0 2 d . . .
C10 C 0.1364(6) 0.1428(5) 0.6886(3) 0.0242(10) Uani 1.0 2 d . . .
C11 C 0.2725(6) 0.1164(5) 0.6702(3) 0.0273(11) Uani 1.0 2 d . . .
C12 C 0.2788(7) 0.0115(6) 0.6353(4) 0.0330(13) Uani 1.0 2 d . . .
C13 C 0.1481(7) -0.0271(6) 0.6324(4) 0.0354(13) Uani 1.0 2 d . . .
C14 C 0.0593(6) 0.0533(5) 0.6659(4) 0.0305(12) Uani 1.0 2 d . . .
C15 C 0.0965(7) 0.2822(6) 0.5299(4) 0.0389(14) Uani 1.0 2 d . . .
C16 C 0.0270(7) 0.1925(6) 0.5035(4) 0.0363(13) Uani 1.0 2 d . . .
C17 C 0.1201(7) 0.1195(6) 0.4670(4) 0.0369(14) Uani 1.0 2 d . . .
C18 C 0.2476(7) 0.1642(6) 0.4706(4) 0.0370(14) Uani 1.0 2 d . . .
C19 C 0.2349(7) 0.2649(6) 0.5102(4) 0.0384(14) Uani 1.0 2 d . . .
C20 C 0.4601(6) 0.3236(5) 0.8506(4) 0.0319(12) Uani 1.0 2 d . . .
C21 C 0.5327(7) 0.4045(6) 0.8820(4) 0.0396(14) Uani 1.0 2 d . . .
C22 C 0.5705(8) 0.3858(7) 0.9563(5) 0.0475(17) Uani 1.0 2 d . . .
C23 C 0.5351(9) 0.2880(7) 0.9989(5) 0.0514(18) Uani 1.0 2 d . . .
C24 C 0.4627(9) 0.2082(7) 0.9685(5) 0.0499(18) Uani 1.0 2 d . . .
C25 C 0.4256(7) 0.2242(6) 0.8945(4) 0.0379(14) Uani 1.0 2 d . . .
C26 C 0.3436(9) 0.0376(8) 0.8987(5) 0.056(2) Uani 1.0 2 d . . .
C27 C 0.2609(10) -0.0319(8) 0.8558(6) 0.060(2) Uani 1.0 2 d . . .
C28 C 0.0473(19) -0.0594(16) 0.8530(11) 0.125(6) Uani 1.0 2 d . . .
C29 C -0.1011(9) -0.0189(7) 0.8792(5) 0.0508(18) Uani 1.0 2 d . . .
C30 C -0.2634(7) 0.1223(6) 0.8467(4) 0.0348(13) Uani 1.0 2 d . . .
C31 C -0.3084(6) 0.1078(5) 0.7685(4) 0.0306(12) Uani 1.0 2 d . . .
C32 C -0.2960(6) 0.2111(5) 0.6492(3) 0.0281(11) Uani 1.0 2 d . . .
C33 C -0.3634(7) 0.1296(6) 0.6157(4) 0.0352(13) Uani 1.0 2 d . . .
C34 C -0.4047(7) 0.1512(6) 0.5431(4) 0.0405(15) Uani 1.0 2 d . . .
C35 C -0.3782(7) 0.2539(6) 0.5031(4) 0.0369(14) Uani 1.0 2 d . . .
C36 C -0.3093(6) 0.3360(5) 0.5363(4) 0.0306(12) Uani 1.0 2 d . . .
C37 C -0.2677(6) 0.3152(5) 0.6089(3) 0.0248(11) Uani 1.0 2 d . . .
C38 C -0.1839(6) 0.5017(5) 0.6126(3) 0.0273(11) Uani 1.0 2 d . . .
C39 C -0.1226(6) 0.5696(5) 0.6696(4) 0.0292(12) Uani 1.0 2 d . . .
C40 C 0.1050(6) 0.5985(5) 0.6419(4) 0.0322(12) Uani 1.0 2 d . . .
C41 C 0.2396(6) 0.5666(5) 0.6700(4) 0.0312(12) Uani 1.0 2 d . . .
C42 C 0.4143(6) 0.4289(5) 0.6553(4) 0.0296(12) Uani 1.0 2 d . . .
C43 C 0.4680(6) 0.4298(5) 0.7324(4) 0.0309(12) Uani 1.0 2 d . . .
H1A H 0.0194 0.1877 0.8252 0.0127 Uiso 1.0 2 calc R . .
H1B H 0.1715 0.2142 0.8206 0.0127 Uiso 1.0 2 calc R . .
H1C H 0.0392 0.2652 1.1832 0.0127 Uiso 1.0 2 calc R . .
H1D H -0.1008 0.3240 1.1764 0.0127 Uiso 1.0 2 calc R . .
H1E H 0.0233 0.3977 1.1805 0.0127 Uiso 1.0 2 calc R . .
H3 H 0.2065 0.3463 1.0687 0.0127 Uiso 1.0 2 calc R . .
H4 H 0.2301 0.3632 0.9395 0.0127 Uiso 1.0 2 calc R . .
H6 H -0.1597 0.3315 0.9278 0.0127 Uiso 1.0 2 calc R . .
H7 H -0.1834 0.3258 1.0564 0.0127 Uiso 1.0 2 calc R . .
H8A H -0.0289 0.3863 0.8159 0.0127 Uiso 1.0 2 calc R . .
H8B H 0.1236 0.4066 0.8203 0.0127 Uiso 1.0 2 calc R . .
H9A H 0.1402 0.3116 0.7005 0.0127 Uiso 1.0 2 calc R . .
H9B H -0.0045 0.2653 0.7049 0.0127 Uiso 1.0 2 calc R . .
H11 H 0.3475 0.1624 0.6794 0.0127 Uiso 1.0 2 calc R . .
H12 H 0.3592 -0.0265 0.6155 0.0127 Uiso 1.0 2 calc R . .
H13 H 0.1233 -0.0964 0.6105 0.0127 Uiso 1.0 2 calc R . .
H14 H -0.0368 0.0487 0.6716 0.0127 Uiso 1.0 2 calc R . .
H15 H 0.0573 0.3449 0.5574 0.0127 Uiso 1.0 2 calc R . .
H16 H -0.0684 0.1823 0.5096 0.0127 Uiso 1.0 2 calc R . .
H17 H 0.1001 0.0500 0.4438 0.0127 Uiso 1.0 2 calc R . .
H18 H 0.3305 0.1303 0.4507 0.0127 Uiso 1.0 2 calc R . .
H19 H 0.3064 0.3134 0.5213 0.0127 Uiso 1.0 2 calc R . .
H21 H 0.5558 0.4706 0.8538 0.0127 Uiso 1.0 2 calc R . .
H22 H 0.6197 0.4393 0.9771 0.0127 Uiso 1.0 2 calc R . .
H23 H 0.5602 0.2763 1.0481 0.0127 Uiso 1.0 2 calc R . .
H24 H 0.4384 0.1431 0.9976 0.0127 Uiso 1.0 2 calc R . .
H26A H 0.3055 0.0438 0.9491 0.0127 Uiso 1.0 2 calc R . .
H26B H 0.4322 0.0047 0.9010 0.0127 Uiso 1.0 2 calc R . .
H27A H 0.2812 -0.0198 0.8023 0.0127 Uiso 1.0 2 calc R . .
H27B H 0.2719 -0.1120 0.8711 0.0127 Uiso 1.0 2 calc R . .
H28A H 0.0858 -0.1303 0.8740 0.0127 Uiso 1.0 2 calc R . .
H28B H 0.0747 -0.0574 0.8002 0.0127 Uiso 1.0 2 calc R . .
H29A H -0.1708 -0.0592 0.8588 0.0127 Uiso 1.0 2 calc R . .
H29B H -0.1184 -0.0194 0.9331 0.0127 Uiso 1.0 2 calc R . .
H30A H -0.2767 0.2000 0.8601 0.0127 Uiso 1.0 2 calc R . .
H30B H -0.3089 0.0722 0.8841 0.0127 Uiso 1.0 2 calc R . .
H31A H -0.2751 0.0375 0.7487 0.0127 Uiso 1.0 2 calc R . .
H31B H -0.4036 0.1125 0.7660 0.0127 Uiso 1.0 2 calc R . .
H33 H -0.3808 0.0605 0.6420 0.0127 Uiso 1.0 2 calc R . .
H34 H -0.4504 0.0967 0.5211 0.0127 Uiso 1.0 2 calc R . .
H35 H -0.4060 0.2681 0.4546 0.0127 Uiso 1.0 2 calc R . .
H36 H -0.2913 0.4047 0.5096 0.0127 Uiso 1.0 2 calc R . .
H38A H -0.2697 0.5326 0.5989 0.0127 Uiso 1.0 2 calc R . .
H38B H -0.1274 0.4955 0.5675 0.0127 Uiso 1.0 2 calc R . .
H39A H -0.1183 0.6492 0.6526 0.0127 Uiso 1.0 2 calc R . .
H39B H -0.1711 0.5625 0.7178 0.0127 Uiso 1.0 2 calc R . .
H40A H 0.0805 0.6774 0.6481 0.0127 Uiso 1.0 2 calc R . .
H40B H 0.0984 0.5834 0.5897 0.0127 Uiso 1.0 2 calc R . .
H41A H 0.3070 0.6157 0.6469 0.0127 Uiso 1.0 2 calc R . .
H41B H 0.2412 0.5671 0.7241 0.0127 Uiso 1.0 2 calc R . .
H42A H 0.4571 0.4848 0.6206 0.0127 Uiso 1.0 2 calc R . .
H42B H 0.4275 0.3545 0.6361 0.0127 Uiso 1.0 2 calc R . .
H43A H 0.5634 0.4217 0.7304 0.0127 Uiso 1.0 2 calc R . .
H43B H 0.4411 0.4988 0.7561 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)
;
F F 0.0171 0.0103
;
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)
;
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)
;
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 89.5(3) yes . . .
F1 Sb1 F3 89.2(3) yes . . .
F1 Sb1 F4 179.1(3) yes . . .
F1 Sb1 F5 88.8(3) yes . . .
F1 Sb1 F6 88.5(3) yes . . .
F2 Sb1 F3 88.9(3) yes . . .
F2 Sb1 F4 90.1(3) yes . . .
F2 Sb1 F5 178.2(3) yes . . .
F2 Sb1 F6 90.6(3) yes . . .
F3 Sb1 F4 90.1(3) yes . . .
F3 Sb1 F5 90.9(3) yes . . .
F3 Sb1 F6 177.6(3) yes . . .
F4 Sb1 F5 91.7(3) yes . . .
F4 Sb1 F6 92.2(3) yes . . .
F5 Sb1 F6 89.5(3) yes . . .
C10 Fe1 C11 41.2(3) yes . . .
C10 Fe1 C12 68.8(3) yes . . .
C10 Fe1 C13 69.0(3) yes . . .
C10 Fe1 C14 41.3(3) yes . . .
C10 Fe1 C15 104.8(3) yes . . .
C10 Fe1 C16 121.8(3) yes . . .
C10 Fe1 C17 159.6(3) yes . . .
C10 Fe1 C18 156.8(3) yes . . .
C10 Fe1 C19 119.7(3) yes . . .
C11 Fe1 C12 40.6(3) yes . . .
C11 Fe1 C13 68.6(3) yes . . .
C11 Fe1 C14 69.2(3) yes . . .
C11 Fe1 C15 122.8(3) yes . . .
C11 Fe1 C16 159.2(3) yes . . .
C11 Fe1 C17 158.5(3) yes . . .
C11 Fe1 C18 122.4(3) yes . . .
C11 Fe1 C19 106.6(3) yes . . .
C12 Fe1 C13 40.5(3) yes . . .
C12 Fe1 C14 68.6(3) yes . . .
C12 Fe1 C15 160.8(3) yes . . .
C12 Fe1 C16 158.0(3) yes . . .
C12 Fe1 C17 123.6(3) yes . . .
C12 Fe1 C18 109.7(3) yes . . .
C12 Fe1 C19 124.7(3) yes . . .
C13 Fe1 C14 40.8(3) yes . . .
C13 Fe1 C15 155.9(3) yes . . .
C13 Fe1 C16 121.5(3) yes . . .
C13 Fe1 C17 108.9(3) yes . . .
C13 Fe1 C18 126.0(3) yes . . .
C13 Fe1 C19 161.9(3) yes . . .
C14 Fe1 C15 119.3(3) yes . . .
C14 Fe1 C16 105.8(3) yes . . .
C14 Fe1 C17 123.9(3) yes . . .
C14 Fe1 C18 161.5(3) yes . . .
C14 Fe1 C19 155.6(3) yes . . .
C15 Fe1 C16 40.8(3) yes . . .
C15 Fe1 C17 68.5(3) yes . . .
C15 Fe1 C18 68.7(3) yes . . .
C15 Fe1 C19 41.5(3) yes . . .
C16 Fe1 C17 40.7(3) yes . . .
C16 Fe1 C18 68.5(3) yes . . .
C16 Fe1 C19 69.3(3) yes . . .
C17 Fe1 C18 40.6(3) yes . . .
C17 Fe1 C19 68.8(3) yes . . .
C18 Fe1 C19 40.7(3) yes . . .
F1 P1 F2 95.5(4) yes . . .
F1 P1 F3 96.9(4) yes . . .
F1 P1 F4 176.2(5) yes . . .
F1 P1 F5 93.1(4) yes . . .
F1 P1 F6 91.4(4) yes . . .
F2 P1 F3 91.4(4) yes . . .
F2 P1 F4 85.5(4) yes . . .
F2 P1 F5 170.3(5) yes . . .
F2 P1 F6 88.8(4) yes . . .
F3 P1 F4 86.8(4) yes . . .
F3 P1 F5 92.0(4) yes . . .
F3 P1 F6 171.7(5) yes . . .
F4 P1 F5 85.7(4) yes . . .
F4 P1 F6 85.0(3) yes . . .
F5 P1 F6 86.4(4) yes . . .
C25 O1 C26 114.7(6) yes . . .
C27 O2 C28 108.4(11) yes . . .
C29 O3 C30 112.7(6) yes . . .
C31 O4 C32 116.0(5) yes . . .
C37 O5 C38 117.3(5) yes . . .
C39 O6 C40 113.3(5) yes . . .
C41 O7 C42 113.7(5) yes . . .
C20 O8 C43 115.0(5) yes . . .
C8 N1 C9 110.4(5) yes . . .
C1 C2 C3 121.7(9) yes . . .
C1 C2 C7 119.4(8) yes . . .
C3 C2 C7 119.0(8) yes . . .
C2 C3 C4 120.7(9) yes . . .
C3 C4 C5 120.7(8) yes . . .
C4 C5 C6 118.2(7) yes . . .
C4 C5 C8 120.9(6) yes . . .
C6 C5 C8 120.9(6) yes . . .
C5 C6 C7 120.7(7) yes . . .
C2 C7 C6 120.7(7) yes . . .
N1 C8 C5 112.1(6) yes . . .
N1 C9 C10 111.3(5) yes . . .
Fe1 C10 C9 121.6(4) yes . . .
Fe1 C10 C11 70.3(3) yes . . .
Fe1 C10 C14 70.2(4) yes . . .
C9 C10 C11 125.1(5) yes . . .
C9 C10 C14 126.5(5) yes . . .
C11 C10 C14 108.3(5) yes . . .
Fe1 C11 C10 68.4(3) yes . . .
Fe1 C11 C12 70.1(4) yes . . .
C10 C11 C12 107.5(5) yes . . .
Fe1 C12 C11 69.3(4) yes . . .
Fe1 C12 C13 69.6(4) yes . . .
C11 C12 C13 108.5(6) yes . . .
Fe1 C13 C12 69.9(4) yes . . .
Fe1 C13 C14 69.2(4) yes . . .
C12 C13 C14 108.2(6) yes . . .
Fe1 C14 C10 68.6(3) yes . . .
Fe1 C14 C13 70.0(4) yes . . .
C10 C14 C13 107.5(6) yes . . .
Fe1 C15 C16 69.8(4) yes . . .
Fe1 C15 C19 69.6(4) yes . . .
C16 C15 C19 108.4(6) yes . . .
Fe1 C16 C15 69.4(4) yes . . .
Fe1 C16 C17 70.0(4) yes . . .
C15 C16 C17 108.0(6) yes . . .
Fe1 C17 C16 69.2(4) yes . . .
Fe1 C17 C18 70.0(4) yes . . .
C16 C17 C18 108.2(6) yes . . .
Fe1 C18 C17 69.5(4) yes . . .
Fe1 C18 C19 69.1(4) yes . . .
C17 C18 C19 108.4(6) yes . . .
Fe1 C19 C15 68.9(4) yes . . .
Fe1 C19 C18 70.1(4) yes . . .
C15 C19 C18 107.0(6) yes . . .
O8 C20 C21 124.4(6) yes . . .
O8 C20 C25 116.5(6) yes . . .
C21 C20 C25 119.0(6) yes . . .
C20 C21 C22 119.9(7) yes . . .
C21 C22 C23 120.3(8) yes . . .
C22 C23 C24 120.2(8) yes . . .
C23 C24 C25 120.5(8) yes . . .
O1 C25 C20 116.0(6) yes . . .
O1 C25 C24 123.9(7) yes . . .
C20 C25 C24 120.1(7) yes . . .
O1 C26 C27 108.3(7) yes . . .
O2 C27 C26 103.5(8) yes . . .
O2 C28 C29 108.3(14) yes . . .
O3 C29 C28 110.6(9) yes . . .
O3 C30 C31 112.9(5) yes . . .
O4 C31 C30 106.1(5) yes . . .
O4 C32 C33 124.8(5) yes . . .
O4 C32 C37 115.2(5) yes . . .
C33 C32 C37 119.9(6) yes . . .
C32 C33 C34 120.1(6) yes . . .
C33 C34 C35 120.4(7) yes . . .
C34 C35 C36 119.8(6) yes . . .
C35 C36 C37 120.3(6) yes . . .
O5 C37 C32 115.0(5) yes . . .
O5 C37 C36 125.5(5) yes . . .
C32 C37 C36 119.5(6) yes . . .
O5 C38 C39 106.7(5) yes . . .
O6 C39 C38 112.7(5) yes . . .
O6 C40 C41 109.3(5) yes . . .
O7 C41 C40 109.7(5) yes . . .
O7 C42 C43 115.2(5) yes . . .
O8 C43 C42 108.8(5) yes . . .
C8 N1 H1A 109.207 no . . .
C8 N1 H1B 109.207 no . . .
C9 N1 H1A 109.249 no . . .
C9 N1 H1B 109.249 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 109.442 no . . .
H1C C1 H1E 109.442 no . . .
H1D C1 H1E 109.442 no . . .
C2 C3 H3 119.653 no . . .
C4 C3 H3 119.653 no . . .
C3 C4 H4 119.640 no . . .
C5 C4 H4 119.639 no . . .
C5 C6 H6 119.665 no . . .
C7 C6 H6 119.665 no . . .
C2 C7 H7 119.666 no . . .
C6 C7 H7 119.666 no . . .
N1 C8 H8A 109.395 no . . .
N1 C8 H8B 109.395 no . . .
C5 C8 H8A 108.199 no . . .
C5 C8 H8B 108.199 no . . .
H8A C8 H8B 109.483 no . . .
N1 C9 H9A 109.525 no . . .
N1 C9 H9B 109.524 no . . .
C10 C9 H9A 108.475 no . . .
C10 C9 H9B 108.476 no . . .
H9A C9 H9B 109.487 no . . .
Fe1 C11 H11 126.244 no . . .
C10 C11 H11 126.244 no . . .
C12 C11 H11 126.245 no . . .
Fe1 C12 H12 125.763 no . . .
C11 C12 H12 125.763 no . . .
C13 C12 H12 125.762 no . . .
Fe1 C13 H13 125.877 no . . .
C12 C13 H13 125.877 no . . .
C14 C13 H13 125.877 no . . .
Fe1 C14 H14 126.237 no . . .
C10 C14 H14 126.238 no . . .
C13 C14 H14 126.237 no . . .
Fe1 C15 H15 125.819 no . . .
C16 C15 H15 125.819 no . . .
C19 C15 H15 125.819 no . . .
Fe1 C16 H16 125.999 no . . .
C15 C16 H16 125.999 no . . .
C17 C16 H16 125.999 no . . .
Fe1 C17 H17 125.884 no . . .
C16 C17 H17 125.884 no . . .
C18 C17 H17 125.884 no . . .
Fe1 C18 H18 125.766 no . . .
C17 C18 H18 125.767 no . . .
C19 C18 H18 125.766 no . . .
Fe1 C19 H19 126.517 no . . .
C15 C19 H19 126.517 no . . .
C18 C19 H19 126.517 no . . .
C20 C21 H21 120.045 no . . .
C22 C21 H21 120.044 no . . .
C21 C22 H22 119.846 no . . .
C23 C22 H22 119.846 no . . .
C22 C23 H23 119.890 no . . .
C24 C23 H23 119.891 no . . .
C23 C24 H24 119.770 no . . .
C25 C24 H24 119.770 no . . .
O1 C26 H26A 108.896 no . . .
O1 C26 H26B 108.896 no . . .
C27 C26 H26A 110.620 no . . .
C27 C26 H26B 110.620 no . . .
H26A C26 H26B 109.462 no . . .
O2 C27 H27A 110.600 no . . .
O2 C27 H27B 110.600 no . . .
C26 C27 H27A 111.258 no . . .
C26 C27 H27B 111.257 no . . .
H27A C27 H27B 109.494 no . . .
O2 C28 H28A 99.753 no . . .
O2 C28 H28B 99.753 no . . .
C29 C28 H28A 120.523 no . . .
C29 C28 H28B 120.524 no . . .
H28A C28 H28B 104.091 no . . .
O3 C29 H29A 103.608 no . . .
O3 C29 H29B 103.608 no . . .
C28 C29 H29A 114.965 no . . .
C28 C29 H29B 114.965 no . . .
H29A C29 H29B 107.924 no . . .
O3 C30 H30A 105.725 no . . .
O3 C30 H30B 105.726 no . . .
C31 C30 H30A 111.539 no . . .
C31 C30 H30B 111.539 no . . .
H30A C30 H30B 109.103 no . . .
O4 C31 H31A 107.995 no . . .
O4 C31 H31B 107.994 no . . .
C30 C31 H31A 112.644 no . . .
C30 C31 H31B 112.645 no . . .
H31A C31 H31B 109.207 no . . .
C32 C33 H33 119.939 no . . .
C34 C33 H33 119.938 no . . .
C33 C34 H34 119.819 no . . .
C35 C34 H34 119.818 no . . .
C34 C35 H35 120.114 no . . .
C36 C35 H35 120.114 no . . .
C35 C36 H36 119.871 no . . .
C37 C36 H36 119.871 no . . .
O5 C38 H38A 108.009 no . . .
O5 C38 H38B 108.009 no . . .
C39 C38 H38A 112.341 no . . .
C39 C38 H38B 112.341 no . . .
H38A C38 H38B 109.249 no . . .
O6 C39 H39A 105.835 no . . .
O6 C39 H39B 105.835 no . . .
C38 C39 H39A 111.497 no . . .
C38 C39 H39B 111.496 no . . .
H39A C39 H39B 109.122 no . . .
O6 C40 H40A 106.841 no . . .
O6 C40 H40B 106.841 no . . .
C41 C40 H40A 112.202 no . . .
C41 C40 H40B 112.202 no . . .
H40A C40 H40B 109.136 no . . .
O7 C41 H41A 106.741 no . . .
O7 C41 H41B 106.741 no . . .
C40 C41 H41A 112.140 no . . .
C40 C41 H41B 112.140 no . . .
H41A C41 H41B 109.134 no . . .
O7 C42 H42A 105.393 no . . .
O7 C42 H42B 105.393 no . . .
C43 C42 H42A 110.685 no . . .
C43 C42 H42B 110.686 no . . .
H42A C42 H42B 109.186 no . . .
O8 C43 H43A 107.804 no . . .
O8 C43 H43B 107.803 no . . .
C42 C43 H43A 111.470 no . . .
C42 C43 H43B 111.470 no . . .
H43A C43 H43B 109.328 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 1.838(5) yes . .
Sb1 F2 1.791(5) yes . .
Sb1 F3 1.804(5) yes . .
Sb1 F4 1.763(5) yes . .
Sb1 F5 1.779(5) yes . .
Sb1 F6 1.774(5) yes . .
Fe1 C10 2.023(6) yes . .
Fe1 C11 2.049(6) yes . .
Fe1 C12 2.060(6) yes . .
Fe1 C13 2.055(7) yes . .
Fe1 C14 2.045(6) yes . .
Fe1 C15 2.034(7) yes . .
Fe1 C16 2.040(7) yes . .
Fe1 C17 2.050(7) yes . .
Fe1 C18 2.057(7) yes . .
Fe1 C19 2.044(7) yes . .
P1 F1 1.675(8) yes . .
P1 F2 1.775(8) yes . .
P1 F3 1.741(8) yes . .
P1 F4 1.928(8) yes . .
P1 F5 1.808(8) yes . .
P1 F6 1.846(7) yes . .
O1 C25 1.382(9) yes . .
O1 C26 1.447(10) yes . .
O2 C27 1.465(12) yes . .
O2 C28 1.26(3) yes . .
O3 C29 1.421(10) yes . .
O3 C30 1.424(8) yes . .
O4 C31 1.433(7) yes . .
O4 C32 1.374(7) yes . .
O5 C37 1.372(7) yes . .
O5 C38 1.438(7) yes . .
O6 C39 1.424(7) yes . .
O6 C40 1.416(8) yes . .
O7 C41 1.416(8) yes . .
O7 C42 1.429(8) yes . .
O8 C20 1.371(8) yes . .
O8 C43 1.448(7) yes . .
N1 C8 1.513(9) yes . .
N1 C9 1.514(8) yes . .
C1 C2 1.540(16) yes . .
C2 C3 1.370(13) yes . .
C2 C7 1.397(12) yes . .
C3 C4 1.387(13) yes . .
C4 C5 1.396(11) yes . .
C5 C6 1.391(9) yes . .
C5 C8 1.493(10) yes . .
C6 C7 1.377(10) yes . .
C9 C10 1.496(8) yes . .
C10 C11 1.434(8) yes . .
C10 C14 1.434(9) yes . .
C11 C12 1.427(9) yes . .
C12 C13 1.425(10) yes . .
C13 C14 1.429(9) yes . .
C15 C16 1.419(10) yes . .
C15 C19 1.443(10) yes . .
C16 C17 1.423(10) yes . .
C17 C18 1.424(10) yes . .
C18 C19 1.428(10) yes . .
C20 C21 1.397(10) yes . .
C20 C25 1.410(9) yes . .
C21 C22 1.404(11) yes . .
C22 C23 1.384(12) yes . .
C23 C24 1.378(13) yes . .
C24 C25 1.395(11) yes . .
C26 C27 1.477(14) yes . .
C28 C29 1.62(2) yes . .
C30 C31 1.519(9) yes . .
C32 C33 1.390(9) yes . .
C32 C37 1.410(8) yes . .
C33 C34 1.391(10) yes . .
C34 C35 1.390(10) yes . .
C35 C36 1.401(10) yes . .
C36 C37 1.390(8) yes . .
C38 C39 1.516(9) yes . .
C40 C41 1.508(9) yes . .
C42 C43 1.512(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 H1A O2 . . . 2.953(9) 0.970 2.469 110.6 no
N1 H1A O3 . . . 2.858(7) 0.970 1.895 171.0 no
N1 H1B O1 . . . 3.050(7) 0.970 2.082 175.5 no
N1 H1B O2 . . . 2.953(9) 0.970 2.592 102.2 no
