#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:30:46 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243143.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_7243143
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 As0.55 F6 Fe N O8 P0.45'
_chemical_formula_sum            'C43 H54 As0.55 F6 Fe N O8 P0.45'
_chemical_formula_weight         937.88
_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                86.926(9)
_cell_angle_beta                 77.759(9)
_cell_angle_gamma                88.866(10)
_cell_formula_units_Z            2
_cell_length_a                   10.188(4)
_cell_length_b                   11.162(4)
_cell_length_c                   19.431(7)
_cell_measurement_reflns_used    6301
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.08
_cell_volume                     2156.2(14)
_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 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0254
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17429
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             975.80
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.800
_refine_diff_density_min         -1.900
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     246
_refine_ls_number_reflns         9450
_refine_ls_number_restraints     30
_refine_ls_R_factor_gt           0.1067
_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         0.3538
_reflns_number_gt                7047
_reflns_number_total             9450
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ce00457c2.cif
_cod_data_source_block           131122fkc260g-1
_cod_depositor_comments
'Adding full bibliography for 7243143--7243153.cif.'
_cod_original_cell_volume        2156.1(13)
_cod_database_code               7243143
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
As1 As 0.5572(3) 1.2628(2) 0.75305(12) 0.0278(10) Uani 0.555(5) 2 d . . .
Fe1 Fe 0.18265(7) 0.62984(6) 0.56888(4) 0.0287(3) Uani 1.0 2 d . . .
P1 P 0.5541(7) 1.2612(6) 0.7592(4) 0.025(3) Uani 0.445(5) 2 d . . .
F1 F 0.5589(4) 1.1756(3) 0.68810(17) 0.0451(9) Uani 1.0 2 d . . .
F2 F 0.4043(4) 1.2116(3) 0.79392(18) 0.0448(9) Uani 1.0 2 d . . .
F3 F 0.4858(4) 1.3732(4) 0.7141(2) 0.0507(9) Uani 1.0 2 d . . .
F4 F 0.5548(4) 1.3505(4) 0.82264(18) 0.0482(9) Uani 1.0 2 d . . .
F5 F 0.7072(4) 1.3143(3) 0.71612(17) 0.0414(8) Uani 1.0 2 d . . .
F6 F 0.6263(4) 1.1520(4) 0.7958(2) 0.0529(10) Uani 1.0 2 d . . .
O1 O 0.3956(4) 0.8143(3) 0.79559(18) 0.0309(8) Uani 1.0 2 d . . .
O2 O 0.2738(4) 0.9532(4) 0.6920(2) 0.0412(9) Uani 1.0 2 d . . .
O3 O 0.0424(5) 1.0461(4) 0.6500(3) 0.0465(10) Uani 1.0 2 d . . .
O4 O -0.1861(4) 0.9002(4) 0.6481(2) 0.0393(9) Uani 1.0 2 d . . .
O5 O -0.2688(4) 0.7042(4) 0.71939(18) 0.0319(8) Uani 1.0 2 d . . .
O6 O -0.1440(4) 0.5723(3) 0.82401(18) 0.0320(8) Uani 1.0 2 d . . .
O7 O 0.0830(4) 0.4767(3) 0.85796(18) 0.0310(8) Uani 1.0 2 d . . .
O8 O 0.3105(4) 0.6200(3) 0.86804(18) 0.0310(8) Uani 1.0 2 d . . .
N1 N 0.0921(4) 0.7308(4) 0.7878(2) 0.0226(8) Uani 1.0 2 d . . .
C1 C 0.1717(6) 0.8820(6) 1.0966(3) 0.0399(13) Uani 1.0 2 d . . .
C2 C 0.1316(5) 0.8717(5) 1.0265(3) 0.0324(11) Uani 1.0 2 d . . .
C3 C 0.0529(6) 0.7736(5) 1.0178(3) 0.0340(11) Uani 1.0 2 d . . .
C4 C 0.0172(5) 0.7618(5) 0.9528(3) 0.0326(11) Uani 1.0 2 d . . .
C5 C 0.0554(5) 0.8450(5) 0.8971(3) 0.0276(10) Uani 1.0 2 d . . .
C6 C 0.1337(5) 0.9425(5) 0.9059(3) 0.0300(10) Uani 1.0 2 d . . .
C7 C 0.1702(5) 0.9543(5) 0.9704(3) 0.0317(11) Uani 1.0 2 d . . .
C8 C 0.0170(5) 0.8327(5) 0.8280(3) 0.0299(10) Uani 1.0 2 d . . .
C9 C 0.0683(5) 0.7369(4) 0.7142(3) 0.0253(9) Uani 1.0 2 d . . .
C10 C 0.1236(5) 0.6286(4) 0.6748(3) 0.0257(10) Uani 1.0 2 d . . .
C11 C 0.2619(5) 0.5930(5) 0.6560(3) 0.0308(10) Uani 1.0 2 d . . .
C12 C 0.2708(5) 0.4878(5) 0.6157(3) 0.0318(11) Uani 1.0 2 d . . .
C13 C 0.1351(6) 0.4584(5) 0.6096(3) 0.0337(11) Uani 1.0 2 d . . .
C14 C 0.0447(5) 0.5457(5) 0.6468(3) 0.0304(11) Uani 1.0 2 d . . .
C15 C 0.1412(6) 0.8031(6) 0.5352(4) 0.0446(14) Uani 1.0 2 d . . .
C16 C 0.2823(6) 0.7767(6) 0.5149(4) 0.0414(13) Uani 1.0 2 d . . .
C17 C 0.2983(6) 0.6776(6) 0.4704(4) 0.0429(13) Uani 1.0 2 d . . .
C18 C 0.1693(6) 0.6378(6) 0.4642(4) 0.0425(13) Uani 1.0 2 d . . .
C19 C 0.0714(7) 0.7152(6) 0.5030(4) 0.0467(14) Uani 1.0 2 d . . .
C20 C 0.3826(6) 0.6954(5) 0.8999(3) 0.0338(11) Uani 1.0 2 d . . .
C21 C 0.4119(6) 0.6700(5) 0.9664(3) 0.0372(12) Uani 1.0 2 d . . .
C22 C 0.4883(7) 0.7513(6) 0.9934(4) 0.0462(14) Uani 1.0 2 d . . .
C23 C 0.5345(6) 0.8555(6) 0.9537(4) 0.0434(13) Uani 1.0 2 d . . .
C24 C 0.5066(6) 0.8804(5) 0.8879(3) 0.0387(12) Uani 1.0 2 d . . .
C25 C 0.4299(5) 0.7996(5) 0.8604(3) 0.0307(10) Uani 1.0 2 d . . .
C26 C 0.4585(6) 0.9139(5) 0.7509(3) 0.0338(11) Uani 1.0 2 d . . .
C27 C 0.4123(6) 0.9131(5) 0.6827(3) 0.0345(11) Uani 1.0 2 d . . .
C28 C 0.2610(7) 1.0761(6) 0.6713(4) 0.0465(14) Uani 1.0 2 d . . .
C29 C 0.1174(7) 1.1155(6) 0.6853(4) 0.0475(14) Uani 1.0 2 d . . .
C30 C -0.0941(7) 1.0888(6) 0.6597(4) 0.0477(14) Uani 1.0 2 d . . .
C31 C -0.1617(6) 1.0184(6) 0.6137(3) 0.0414(13) Uani 1.0 2 d . . .
C32 C -0.2514(6) 0.8236(5) 0.6148(3) 0.0337(11) Uani 1.0 2 d . . .
C33 C -0.2787(6) 0.8445(5) 0.5464(3) 0.0378(12) Uani 1.0 2 d . . .
C34 C -0.3460(7) 0.7598(6) 0.5186(4) 0.0467(14) Uani 1.0 2 d . . .
C35 C -0.3881(6) 0.6554(6) 0.5561(3) 0.0400(13) Uani 1.0 2 d . . .
C36 C -0.3632(6) 0.6319(5) 0.6243(3) 0.0331(11) Uani 1.0 2 d . . .
C37 C -0.2968(5) 0.7168(5) 0.6529(3) 0.0309(11) Uani 1.0 2 d . . .
C38 C -0.3304(5) 0.6047(5) 0.7636(3) 0.0286(10) Uani 1.0 2 d . . .
C39 C -0.2839(5) 0.6098(5) 0.8323(3) 0.0305(11) Uani 1.0 2 d . . .
C40 C -0.1314(6) 0.4453(5) 0.8334(3) 0.0331(11) Uani 1.0 2 d . . .
C41 C 0.0147(5) 0.4098(5) 0.8153(3) 0.0307(11) Uani 1.0 2 d . . .
C42 C 0.2182(6) 0.4321(5) 0.8530(3) 0.0351(11) Uani 1.0 2 d . . .
C43 C 0.2830(6) 0.5028(5) 0.9010(3) 0.0362(12) Uani 1.0 2 d . . .
H1A H 0.1877 0.7374 0.7857 0.0127 Uiso 1.0 2 calc R . .
H1B H 0.0604 0.6544 0.8108 0.0127 Uiso 1.0 2 calc R . .
H1C H 0.1378 0.9562 1.1166 0.0127 Uiso 1.0 2 calc R . .
H1D H 0.1349 0.8161 1.1282 0.0127 Uiso 1.0 2 calc R . .
H1E H 0.2679 0.8802 1.0897 0.0127 Uiso 1.0 2 calc R . .
H3 H 0.0250 0.7173 1.0548 0.0127 Uiso 1.0 2 calc R . .
H4 H -0.0336 0.6962 0.9469 0.0127 Uiso 1.0 2 calc R . .
H6 H 0.1612 0.9990 0.8690 0.0127 Uiso 1.0 2 calc R . .
H7 H 0.2219 1.0194 0.9760 0.0127 Uiso 1.0 2 calc R . .
H8A H 0.0369 0.9077 0.8005 0.0127 Uiso 1.0 2 calc R . .
H8B H -0.0788 0.8182 0.8370 0.0127 Uiso 1.0 2 calc R . .
H9A H -0.0276 0.7422 0.7164 0.0127 Uiso 1.0 2 calc R . .
H9B H 0.1115 0.8080 0.6892 0.0127 Uiso 1.0 2 calc R . .
H11 H 0.3377 0.6344 0.6677 0.0127 Uiso 1.0 2 calc R . .
H12 H 0.3535 0.4453 0.5946 0.0127 Uiso 1.0 2 calc R . .
H13 H 0.1100 0.3921 0.5840 0.0127 Uiso 1.0 2 calc R . .
H14 H -0.0530 0.5487 0.6515 0.0127 Uiso 1.0 2 calc R . .
H15 H 0.0997 0.8676 0.5650 0.0127 Uiso 1.0 2 calc R . .
H16 H 0.3548 0.8200 0.5285 0.0127 Uiso 1.0 2 calc R . .
H17 H 0.3843 0.6405 0.4491 0.0127 Uiso 1.0 2 calc R . .
H18 H 0.1514 0.5704 0.4374 0.0127 Uiso 1.0 2 calc R . .
H19 H -0.0260 0.7099 0.5078 0.0127 Uiso 1.0 2 calc R . .
H21 H 0.3810 0.5999 0.9923 0.0127 Uiso 1.0 2 calc R . .
H22 H 0.5081 0.7359 1.0376 0.0127 Uiso 1.0 2 calc R . .
H23 H 0.5851 0.9094 0.9719 0.0127 Uiso 1.0 2 calc R . .
H24 H 0.5385 0.9503 0.8620 0.0127 Uiso 1.0 2 calc R . .
H26A H 0.4320 0.9874 0.7748 0.0127 Uiso 1.0 2 calc R . .
H26B H 0.5552 0.9037 0.7437 0.0127 Uiso 1.0 2 calc R . .
H27A H 0.4176 0.8327 0.6657 0.0127 Uiso 1.0 2 calc R . .
H27B H 0.4662 0.9667 0.6474 0.0127 Uiso 1.0 2 calc R . .
H28A H 0.3122 1.1214 0.6977 0.0127 Uiso 1.0 2 calc R . .
H28B H 0.3017 1.0850 0.6215 0.0127 Uiso 1.0 2 calc R . .
H29A H 0.1073 1.1980 0.6688 0.0127 Uiso 1.0 2 calc R . .
H29B H 0.0754 1.1066 0.7350 0.0127 Uiso 1.0 2 calc R . .
H30A H -0.1364 1.0766 0.7092 0.0127 Uiso 1.0 2 calc R . .
H30B H -0.0928 1.1739 0.6466 0.0127 Uiso 1.0 2 calc R . .
H31A H -0.1050 1.0104 0.5672 0.0127 Uiso 1.0 2 calc R . .
H31B H -0.2470 1.0544 0.6089 0.0127 Uiso 1.0 2 calc R . .
H33 H -0.2511 0.9154 0.5204 0.0127 Uiso 1.0 2 calc R . .
H34 H -0.3631 0.7738 0.4737 0.0127 Uiso 1.0 2 calc R . .
H35 H -0.4335 0.5992 0.5364 0.0127 Uiso 1.0 2 calc R . .
H36 H -0.3911 0.5605 0.6496 0.0127 Uiso 1.0 2 calc R . .
H38A H -0.4270 0.6135 0.7699 0.0127 Uiso 1.0 2 calc R . .
H38B H -0.3018 0.5315 0.7398 0.0127 Uiso 1.0 2 calc R . .
H39A H -0.3367 0.5567 0.8683 0.0127 Uiso 1.0 2 calc R . .
H39B H -0.2909 0.6910 0.8483 0.0127 Uiso 1.0 2 calc R . .
H40A H -0.1717 0.4237 0.8823 0.0127 Uiso 1.0 2 calc R . .
H40B H -0.1823 0.4095 0.8031 0.0127 Uiso 1.0 2 calc R . .
H41A H 0.0548 0.4294 0.7661 0.0127 Uiso 1.0 2 calc R . .
H41B H 0.0282 0.3251 0.8257 0.0127 Uiso 1.0 2 calc R . .
H42A H 0.2132 0.3473 0.8671 0.0127 Uiso 1.0 2 calc R . .
H42B H 0.2650 0.4421 0.8041 0.0127 Uiso 1.0 2 calc R . .
H43A H 0.3676 0.4675 0.9074 0.0127 Uiso 1.0 2 calc R . .
H43B H 0.2243 0.5122 0.9467 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)
;
As As 0.0499 2.0058
;
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 As1 F2 90.6(2) yes . . .
F1 As1 F3 92.0(3) yes . . .
F1 As1 F4 178.4(3) yes . . .
F1 As1 F5 91.5(2) yes . . .
F1 As1 F6 89.9(3) yes . . .
F2 As1 F3 90.0(2) yes . . .
F2 As1 F4 88.6(2) yes . . .
F2 As1 F5 177.8(3) yes . . .
F2 As1 F6 88.7(2) yes . . .
F3 As1 F4 89.3(3) yes . . .
F3 As1 F5 90.8(2) yes . . .
F3 As1 F6 177.7(3) yes . . .
F4 As1 F5 89.3(2) yes . . .
F4 As1 F6 88.8(3) yes . . .
F5 As1 F6 90.5(2) yes . . .
C10 Fe1 C11 41.31(19) yes . . .
C10 Fe1 C12 69.36(19) yes . . .
C10 Fe1 C13 69.6(2) yes . . .
C10 Fe1 C14 41.5(2) yes . . .
C10 Fe1 C15 104.2(2) yes . . .
C10 Fe1 C16 119.6(3) yes . . .
C10 Fe1 C17 156.8(3) yes . . .
C10 Fe1 C18 159.3(3) yes . . .
C10 Fe1 C19 121.9(3) yes . . .
C11 Fe1 C12 40.9(2) yes . . .
C11 Fe1 C13 69.4(3) yes . . .
C11 Fe1 C14 69.7(2) yes . . .
C11 Fe1 C15 122.6(3) yes . . .
C11 Fe1 C16 107.3(3) yes . . .
C11 Fe1 C17 123.2(3) yes . . .
C11 Fe1 C18 158.7(3) yes . . .
C11 Fe1 C19 159.6(3) yes . . .
C12 Fe1 C13 41.4(3) yes . . .
C12 Fe1 C14 69.5(2) yes . . .
C12 Fe1 C15 160.7(3) yes . . .
C12 Fe1 C16 125.5(3) yes . . .
C12 Fe1 C17 110.5(3) yes . . .
C12 Fe1 C18 123.3(3) yes . . .
C12 Fe1 C19 157.3(3) yes . . .
C13 Fe1 C14 41.2(2) yes . . .
C13 Fe1 C15 155.2(3) yes . . .
C13 Fe1 C16 163.1(3) yes . . .
C13 Fe1 C17 126.6(3) yes . . .
C13 Fe1 C18 108.0(3) yes . . .
C13 Fe1 C19 120.2(3) yes . . .
C14 Fe1 C15 118.4(3) yes . . .
C14 Fe1 C16 154.7(3) yes . . .
C14 Fe1 C17 161.5(3) yes . . .
C14 Fe1 C18 123.2(3) yes . . .
C14 Fe1 C19 105.0(3) yes . . .
C15 Fe1 C16 40.7(3) yes . . .
C15 Fe1 C17 67.9(3) yes . . .
C15 Fe1 C18 68.9(3) yes . . .
C15 Fe1 C19 41.4(3) yes . . .
C16 Fe1 C17 40.3(3) yes . . .
C16 Fe1 C18 68.6(3) yes . . .
C16 Fe1 C19 68.7(3) yes . . .
C17 Fe1 C18 40.3(3) yes . . .
C17 Fe1 C19 67.5(3) yes . . .
C18 Fe1 C19 40.3(3) yes . . .
F1 P1 F2 89.8(4) yes . . .
F1 P1 F3 87.2(4) yes . . .
F1 P1 F4 175.7(5) yes . . .
F1 P1 F5 86.7(4) yes . . .
F1 P1 F6 89.0(4) yes . . .
F2 P1 F3 89.9(4) yes . . .
F2 P1 F4 93.5(4) yes . . .
F2 P1 F5 175.2(6) yes . . .
F2 P1 F6 92.8(4) yes . . .
F3 P1 F4 90.0(4) yes . . .
F3 P1 F5 86.7(4) yes . . .
F3 P1 F6 175.4(5) yes . . .
F4 P1 F5 90.0(4) yes . . .
F4 P1 F6 93.6(5) yes . . .
F5 P1 F6 90.3(4) yes . . .
C25 O1 C26 115.5(4) yes . . .
C27 O2 C28 113.1(5) yes . . .
C29 O3 C30 111.1(5) yes . . .
C31 O4 C32 115.1(5) yes . . .
C37 O5 C38 116.3(4) yes . . .
C39 O6 C40 111.6(4) yes . . .
C41 O7 C42 110.4(4) yes . . .
C20 O8 C43 116.6(5) yes . . .
C8 N1 C9 109.4(4) yes . . .
C1 C2 C3 118.6(5) yes . . .
C1 C2 C7 122.6(5) yes . . .
C3 C2 C7 118.8(6) yes . . .
C2 C3 C4 119.2(5) yes . . .
C3 C4 C5 121.7(5) yes . . .
C4 C5 C6 118.8(5) yes . . .
C4 C5 C8 121.7(5) yes . . .
C6 C5 C8 119.4(5) yes . . .
C5 C6 C7 119.6(5) yes . . .
C2 C7 C6 121.8(5) yes . . .
N1 C8 C5 112.0(4) yes . . .
N1 C9 C10 111.9(4) yes . . .
Fe1 C10 C9 123.5(4) yes . . .
Fe1 C10 C11 70.3(3) yes . . .
Fe1 C10 C14 69.9(3) yes . . .
C9 C10 C11 126.6(5) yes . . .
C9 C10 C14 124.7(5) yes . . .
C11 C10 C14 108.6(4) yes . . .
Fe1 C11 C10 68.4(3) yes . . .
Fe1 C11 C12 70.5(4) yes . . .
C10 C11 C12 108.3(5) yes . . .
Fe1 C12 C11 68.6(3) yes . . .
Fe1 C12 C13 68.9(3) yes . . .
C11 C12 C13 107.6(5) yes . . .
Fe1 C13 C12 69.7(3) yes . . .
Fe1 C13 C14 68.6(3) yes . . .
C12 C13 C14 107.7(5) yes . . .
Fe1 C14 C10 68.5(3) yes . . .
Fe1 C14 C13 70.2(3) yes . . .
C10 C14 C13 107.8(5) yes . . .
Fe1 C15 C16 69.2(4) yes . . .
Fe1 C15 C19 69.1(4) yes . . .
C16 C15 C19 106.8(6) yes . . .
Fe1 C16 C15 70.1(4) yes . . .
Fe1 C16 C17 70.3(4) yes . . .
C15 C16 C17 107.9(6) yes . . .
Fe1 C17 C16 69.4(4) yes . . .
Fe1 C17 C18 69.5(4) yes . . .
C16 C17 C18 109.3(5) yes . . .
Fe1 C18 C17 70.2(4) yes . . .
Fe1 C18 C19 70.0(4) yes . . .
C17 C18 C19 107.6(6) yes . . .
Fe1 C19 C15 69.5(4) yes . . .
Fe1 C19 C18 69.7(4) yes . . .
C15 C19 C18 108.2(6) yes . . .
O8 C20 C21 123.6(5) yes . . .
O8 C20 C25 115.6(5) yes . . .
C21 C20 C25 120.8(6) yes . . .
C20 C21 C22 119.2(5) yes . . .
C21 C22 C23 119.7(6) yes . . .
C22 C23 C24 121.3(7) yes . . .
C23 C24 C25 119.5(5) yes . . .
O1 C25 C20 115.5(5) yes . . .
O1 C25 C24 125.0(5) yes . . .
C20 C25 C24 119.6(5) yes . . .
O1 C26 C27 107.7(5) yes . . .
O2 C27 C26 110.6(4) yes . . .
O2 C28 C29 111.4(5) yes . . .
O3 C29 C28 111.0(6) yes . . .
O3 C30 C31 107.1(5) yes . . .
O4 C31 C30 106.4(5) yes . . .
O4 C32 C33 125.6(5) yes . . .
O4 C32 C37 116.0(5) yes . . .
C33 C32 C37 118.4(6) yes . . .
C32 C33 C34 119.9(5) yes . . .
C33 C34 C35 121.0(7) yes . . .
C34 C35 C36 120.6(6) yes . . .
C35 C36 C37 118.9(5) yes . . .
O5 C37 C32 115.0(5) yes . . .
O5 C37 C36 123.9(5) yes . . .
C32 C37 C36 121.2(5) yes . . .
O5 C38 C39 106.2(4) yes . . .
O6 C39 C38 111.1(4) yes . . .
O6 C40 C41 109.5(4) yes . . .
O7 C41 C40 107.3(4) yes . . .
O7 C42 C43 107.9(5) yes . . .
O8 C43 C42 107.4(5) yes . . .
C8 N1 H1A 109.996 no . . .
C8 N1 H1B 109.996 no . . .
C9 N1 H1A 108.980 no . . .
C9 N1 H1B 108.980 no . . .
H1A N1 H1B 109.488 no . . .
C2 C1 H1C 109.500 no . . .
C2 C1 H1D 109.501 no . . .
C2 C1 H1E 109.500 no . . .
H1C C1 H1D 109.442 no . . .
H1C C1 H1E 109.443 no . . .
H1D C1 H1E 109.442 no . . .
C2 C3 H3 120.383 no . . .
C4 C3 H3 120.384 no . . .
C3 C4 H4 119.137 no . . .
C5 C4 H4 119.137 no . . .
C5 C6 H6 120.177 no . . .
C7 C6 H6 120.177 no . . .
C2 C7 H7 119.106 no . . .
C6 C7 H7 119.107 no . . .
N1 C8 H8A 109.629 no . . .
N1 C8 H8B 109.628 no . . .
C5 C8 H8A 108.011 no . . .
C5 C8 H8B 108.011 no . . .
H8A C8 H8B 109.468 no . . .
N1 C9 H9A 108.745 no . . .
N1 C9 H9B 108.745 no . . .
C10 C9 H9A 108.944 no . . .
C10 C9 H9B 108.944 no . . .
H9A C9 H9B 109.500 no . . .
Fe1 C11 H11 125.863 no . . .
C10 C11 H11 125.864 no . . .
C12 C11 H11 125.863 no . . .
Fe1 C12 H12 126.196 no . . .
C11 C12 H12 126.196 no . . .
C13 C12 H12 126.195 no . . .
Fe1 C13 H13 126.132 no . . .
C12 C13 H13 126.131 no . . .
C14 C13 H13 126.131 no . . .
Fe1 C14 H14 126.081 no . . .
C10 C14 H14 126.081 no . . .
C13 C14 H14 126.081 no . . .
Fe1 C15 H15 126.584 no . . .
C16 C15 H15 126.584 no . . .
C19 C15 H15 126.583 no . . .
Fe1 C16 H16 126.022 no . . .
C15 C16 H16 126.022 no . . .
C17 C16 H16 126.022 no . . .
Fe1 C17 H17 125.322 no . . .
C16 C17 H17 125.332 no . . .
C18 C17 H17 125.319 no . . .
Fe1 C18 H18 126.178 no . . .
C17 C18 H18 126.181 no . . .
C19 C18 H18 126.178 no . . .
Fe1 C19 H19 125.874 no . . .
C15 C19 H19 125.874 no . . .
C18 C19 H19 125.875 no . . .
C20 C21 H21 120.406 no . . .
C22 C21 H21 120.405 no . . .
C21 C22 H22 120.170 no . . .
C23 C22 H22 120.170 no . . .
C22 C23 H23 119.349 no . . .
C24 C23 H23 119.348 no . . .
C23 C24 H24 120.244 no . . .
C25 C24 H24 120.244 no . . .
O1 C26 H26A 108.451 no . . .
O1 C26 H26B 108.451 no . . .
C27 C26 H26A 111.396 no . . .
C27 C26 H26B 111.396 no . . .
H26A C26 H26B 109.387 no . . .
O2 C27 H27A 107.732 no . . .
O2 C27 H27B 107.732 no . . .
C26 C27 H27A 110.627 no . . .
C26 C27 H27B 110.626 no . . .
H27A C27 H27B 109.397 no . . .
O2 C28 H28A 106.848 no . . .
O2 C28 H28B 106.848 no . . .
C29 C28 H28A 111.157 no . . .
C29 C28 H28B 111.156 no . . .
H28A C28 H28B 109.275 no . . .
O3 C29 H29A 106.285 no . . .
O3 C29 H29B 106.285 no . . .
C28 C29 H29A 111.917 no . . .
C28 C29 H29B 111.917 no . . .
H29A C29 H29B 109.113 no . . .
O3 C30 H30A 108.319 no . . .
O3 C30 H30B 108.319 no . . .
C31 C30 H30A 111.801 no . . .
C31 C30 H30B 111.801 no . . .
H30A C30 H30B 109.339 no . . .
O4 C31 H31A 108.796 no . . .
O4 C31 H31B 108.797 no . . .
C30 C31 H31A 111.648 no . . .
C30 C31 H31B 111.648 no . . .
H31A C31 H31B 109.390 no . . .
C32 C33 H33 120.036 no . . .
C34 C33 H33 120.036 no . . .
C33 C34 H34 119.514 no . . .
C35 C34 H34 119.514 no . . .
C34 C35 H35 119.697 no . . .
C36 C35 H35 119.697 no . . .
C35 C36 H36 120.557 no . . .
C37 C36 H36 120.558 no . . .
O5 C38 H38A 108.217 no . . .
O5 C38 H38B 108.217 no . . .
C39 C38 H38A 112.354 no . . .
C39 C38 H38B 112.353 no . . .
H38A C38 H38B 109.269 no . . .
O6 C39 H39A 107.438 no . . .
O6 C39 H39B 107.438 no . . .
C38 C39 H39A 110.692 no . . .
C38 C39 H39B 110.691 no . . .
H39A C39 H39B 109.371 no . . .
O6 C40 H40A 107.213 no . . .
O6 C40 H40B 107.212 no . . .
C41 C40 H40A 111.744 no . . .
C41 C40 H40B 111.744 no . . .
H40A C40 H40B 109.241 no . . .
O7 C41 H41A 108.116 no . . .
O7 C41 H41B 108.116 no . . .
C40 C41 H41A 111.942 no . . .
C40 C41 H41B 111.942 no . . .
H41A C41 H41B 109.306 no . . .
O7 C42 H42A 107.850 no . . .
O7 C42 H42B 107.850 no . . .
C43 C42 H42A 111.877 no . . .
C43 C42 H42B 111.877 no . . .
H42A C42 H42B 109.289 no . . .
O8 C43 H43A 107.717 no . . .
O8 C43 H43B 107.716 no . . .
C42 C43 H43A 112.291 no . . .
C42 C43 H43B 112.291 no . . .
H43A C43 H43B 109.224 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
As1 F1 1.631(5) yes . .
As1 F2 1.686(4) yes . .
As1 F3 1.648(5) yes . .
As1 F4 1.708(5) yes . .
As1 F5 1.645(4) yes . .
As1 F6 1.679(5) yes . .
Fe1 C10 2.018(5) yes . .
Fe1 C11 2.043(6) yes . .
Fe1 C12 2.069(6) yes . .
Fe1 C13 2.058(6) yes . .
Fe1 C14 2.036(5) yes . .
Fe1 C15 2.072(7) yes . .
Fe1 C16 2.061(6) yes . .
Fe1 C17 2.073(6) yes . .
Fe1 C18 2.064(7) yes . .
Fe1 C19 2.067(7) yes . .
P1 F1 1.713(8) yes . .
P1 F2 1.627(8) yes . .
P1 F3 1.708(8) yes . .
P1 F4 1.628(8) yes . .
P1 F5 1.707(7) yes . .
P1 F6 1.622(8) yes . .
O1 C25 1.376(7) yes . .
O1 C26 1.445(6) yes . .
O2 C27 1.448(7) yes . .
O2 C28 1.420(8) yes . .
O3 C29 1.398(9) yes . .
O3 C30 1.438(8) yes . .
O4 C31 1.449(7) yes . .
O4 C32 1.362(8) yes . .
O5 C37 1.380(7) yes . .
O5 C38 1.436(6) yes . .
O6 C39 1.456(7) yes . .
O6 C40 1.427(7) yes . .
O7 C41 1.436(7) yes . .
O7 C42 1.441(7) yes . .
O8 C20 1.380(7) yes . .
O8 C43 1.431(7) yes . .
N1 C8 1.516(6) yes . .
N1 C9 1.498(7) yes . .
C1 C2 1.515(9) yes . .
C2 C3 1.408(8) yes . .
C2 C7 1.383(7) yes . .
C3 C4 1.400(8) yes . .
C4 C5 1.384(7) yes . .
C5 C6 1.400(8) yes . .
C5 C8 1.489(8) yes . .
C6 C7 1.394(8) yes . .
C9 C10 1.502(7) yes . .
C10 C11 1.433(7) yes . .
C10 C14 1.437(8) yes . .
C11 C12 1.437(8) yes . .
C12 C13 1.457(8) yes . .
C13 C14 1.442(7) yes . .
C15 C16 1.436(9) yes . .
C15 C19 1.464(10) yes . .
C16 C17 1.425(9) yes . .
C17 C18 1.426(9) yes . .
C18 C19 1.424(9) yes . .
C20 C21 1.400(9) yes . .
C20 C25 1.395(7) yes . .
C21 C22 1.399(10) yes . .
C22 C23 1.393(9) yes . .
C23 C24 1.381(9) yes . .
C24 C25 1.402(9) yes . .
C26 C27 1.497(9) yes . .
C28 C29 1.492(9) yes . .
C30 C31 1.501(10) yes . .
C32 C33 1.421(9) yes . .
C32 C37 1.402(7) yes . .
C33 C34 1.376(10) yes . .
C34 C35 1.367(9) yes . .
C35 C36 1.412(9) yes . .
C36 C37 1.381(8) yes . .
C38 C39 1.511(8) yes . .
C40 C41 1.505(8) yes . .
C42 C43 1.513(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 . . . 2.954(5) 0.970 2.250 128.6 no
