#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:30:46 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243150.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_7243150
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 As0.72 F6 Fe N O8 P0.28'
_chemical_formula_sum            'C43 H54 As0.72 F6 Fe N O8 P0.28'
_chemical_formula_weight         945.36
_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                86.772(5)
_cell_angle_beta                 77.689(5)
_cell_angle_gamma                88.611(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1710(17)
_cell_length_b                   11.182(2)
_cell_length_c                   19.436(4)
_cell_measurement_reflns_used    6688
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     2156.1(7)
_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 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0272
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17669
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             981.92
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.490
_refine_diff_density_min         -2.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     246
_refine_ls_number_reflns         9469
_refine_ls_number_restraints     30
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1573P)²+7.5019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2750
_reflns_number_gt                7554
_reflns_number_total             9469
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ce00457c2.cif
_cod_data_source_block           131120fkc260i-1
_cod_depositor_comments
'Adding full bibliography for 7243143--7243153.cif.'
_cod_database_code               7243150
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 1.05744(16) -0.23797(13) 0.75393(9) 0.0245(9) Uani 0.724(6) 2 d . . .
Fe1 Fe 0.68211(7) 0.12945(6) 0.56895(4) 0.0286(3) Uani 1.0 2 d . . .
P1 P 1.0503(9) -0.2379(8) 0.7578(5) 0.022(5) Uani 0.276(6) 2 d . . .
F1 F 0.9845(4) -0.1257(4) 0.7135(2) 0.0484(9) Uani 1.0 2 d . . .
F2 F 1.0536(4) -0.1500(4) 0.82351(19) 0.0448(9) Uani 1.0 2 d . . .
F3 F 0.9019(4) -0.2901(3) 0.79448(18) 0.0403(8) Uani 1.0 2 d . . .
F4 F 1.2099(4) -0.1851(3) 0.71531(17) 0.0386(8) Uani 1.0 2 d . . .
F5 F 1.1284(4) -0.3501(4) 0.7956(2) 0.0490(9) Uani 1.0 2 d . . .
F6 F 1.0595(4) -0.3257(3) 0.68672(18) 0.0420(8) Uani 1.0 2 d . . .
O1 O 0.8960(4) 0.3149(3) 0.79564(18) 0.0293(7) Uani 1.0 2 d . . .
O2 O 0.7739(4) 0.4525(4) 0.6918(2) 0.0402(9) Uani 1.0 2 d . . .
O3 O 0.5419(4) 0.5458(4) 0.6490(3) 0.0430(9) Uani 1.0 2 d . . .
O4 O 0.3131(4) 0.3988(4) 0.6465(2) 0.0395(9) Uani 1.0 2 d . . .
O5 O 0.2311(4) 0.2039(3) 0.71868(18) 0.0301(7) Uani 1.0 2 d . . .
O6 O 0.3556(4) 0.0727(3) 0.82394(18) 0.0315(7) Uani 1.0 2 d . . .
O7 O 0.5838(4) -0.0229(3) 0.85840(18) 0.0300(7) Uani 1.0 2 d . . .
O8 O 0.8107(4) 0.1213(3) 0.86838(18) 0.0341(8) Uani 1.0 2 d . . .
N1 N 0.5918(4) 0.2312(4) 0.7880(2) 0.0246(8) Uani 1.0 2 d . . .
C1 C 0.6715(6) 0.3824(6) 1.0964(4) 0.0424(13) Uani 1.0 2 d . . .
C2 C 0.6313(5) 0.3701(5) 1.0266(3) 0.0336(10) Uani 1.0 2 d . . .
C3 C 0.5537(6) 0.2730(5) 1.0168(3) 0.0353(11) Uani 1.0 2 d . . .
C4 C 0.5153(5) 0.2616(5) 0.9533(3) 0.0309(10) Uani 1.0 2 d . . .
C5 C 0.5560(5) 0.3458(5) 0.8971(3) 0.0260(9) Uani 1.0 2 d . . .
C6 C 0.6337(5) 0.4417(5) 0.9061(3) 0.0303(10) Uani 1.0 2 d . . .
C7 C 0.6702(5) 0.4536(5) 0.9703(3) 0.0329(10) Uani 1.0 2 d . . .
C8 C 0.5154(5) 0.3326(5) 0.8277(3) 0.0313(10) Uani 1.0 2 d . . .
C9 C 0.5682(5) 0.2371(4) 0.7137(3) 0.0267(9) Uani 1.0 2 d . . .
C10 C 0.6228(5) 0.1281(4) 0.6749(3) 0.0247(9) Uani 1.0 2 d . . .
C11 C 0.7612(5) 0.0914(5) 0.6563(3) 0.0297(10) Uani 1.0 2 d . . .
C12 C 0.7692(5) -0.0127(5) 0.6163(3) 0.0341(10) Uani 1.0 2 d . . .
C13 C 0.6347(6) -0.0415(5) 0.6107(3) 0.0363(11) Uani 1.0 2 d . . .
C14 C 0.5442(5) 0.0452(5) 0.6473(3) 0.0298(10) Uani 1.0 2 d . . .
C15 C 0.6393(6) 0.2990(6) 0.5354(3) 0.0417(12) Uani 1.0 2 d . . .
C16 C 0.7814(6) 0.2763(6) 0.5150(4) 0.0413(13) Uani 1.0 2 d . . .
C17 C 0.7984(6) 0.1757(6) 0.4707(3) 0.0437(12) Uani 1.0 2 d . . .
C18 C 0.6682(6) 0.1369(6) 0.4644(3) 0.0408(12) Uani 1.0 2 d . . .
C19 C 0.5699(7) 0.2144(6) 0.5046(4) 0.0482(13) Uani 1.0 2 d . . .
C20 C 0.8833(5) 0.1947(5) 0.9001(3) 0.0319(10) Uani 1.0 2 d . . .
C21 C 0.9124(6) 0.1713(5) 0.9664(3) 0.0384(12) Uani 1.0 2 d . . .
C22 C 0.9882(6) 0.2520(6) 0.9936(3) 0.0404(12) Uani 1.0 2 d . . .
C23 C 1.0346(6) 0.3560(6) 0.9542(3) 0.0407(12) Uani 1.0 2 d . . .
C24 C 1.0073(6) 0.3811(5) 0.8871(3) 0.0388(11) Uani 1.0 2 d . . .
C25 C 0.9301(5) 0.3002(5) 0.8602(3) 0.0319(10) Uani 1.0 2 d . . .
C26 C 0.9589(5) 0.4140(5) 0.7510(3) 0.0343(10) Uani 1.0 2 d . . .
C27 C 0.9114(5) 0.4129(5) 0.6823(3) 0.0317(11) Uani 1.0 2 d . . .
C28 C 0.7600(7) 0.5746(6) 0.6706(4) 0.0448(13) Uani 1.0 2 d . . .
C29 C 0.6174(7) 0.6141(6) 0.6849(4) 0.0449(14) Uani 1.0 2 d . . .
C30 C 0.4051(6) 0.5871(6) 0.6586(4) 0.0437(13) Uani 1.0 2 d . . .
C31 C 0.3377(6) 0.5165(5) 0.6128(3) 0.0435(12) Uani 1.0 2 d . . .
C32 C 0.2474(5) 0.3223(5) 0.6136(3) 0.0316(10) Uani 1.0 2 d . . .
C33 C 0.2211(6) 0.3431(5) 0.5460(3) 0.0393(12) Uani 1.0 2 d . . .
C34 C 0.1520(6) 0.2589(6) 0.5175(4) 0.0463(13) Uani 1.0 2 d . . .
C35 C 0.1099(6) 0.1530(5) 0.5556(3) 0.0365(12) Uani 1.0 2 d . . .
C36 C 0.1347(5) 0.1304(5) 0.6240(3) 0.0333(10) Uani 1.0 2 d . . .
C37 C 0.2032(5) 0.2151(5) 0.6526(3) 0.0280(9) Uani 1.0 2 d . . .
C38 C 0.1696(5) 0.1046(5) 0.7635(3) 0.0290(10) Uani 1.0 2 d . . .
C39 C 0.2168(5) 0.1097(5) 0.8318(3) 0.0305(10) Uani 1.0 2 d . . .
C40 C 0.3694(6) -0.0539(5) 0.8337(3) 0.0345(11) Uani 1.0 2 d . . .
C41 C 0.5165(5) -0.0881(5) 0.8155(3) 0.0330(10) Uani 1.0 2 d . . .
C42 C 0.7185(6) -0.0666(5) 0.8537(3) 0.0357(11) Uani 1.0 2 d . . .
C43 C 0.7826(6) 0.0045(5) 0.9022(3) 0.0384(11) Uani 1.0 2 d . . .
H1A H 0.6871 0.2385 0.7866 0.0127 Uiso 1.0 2 calc R . .
H1B H 0.5602 0.1552 0.8116 0.0127 Uiso 1.0 2 calc R . .
H1C H 0.6365 0.4566 1.1159 0.0127 Uiso 1.0 2 calc R . .
H1D H 0.6357 0.3169 1.1285 0.0127 Uiso 1.0 2 calc R . .
H1E H 0.7679 0.3814 1.0893 0.0127 Uiso 1.0 2 calc R . .
H3 H 0.5277 0.2156 1.0534 0.0127 Uiso 1.0 2 calc R . .
H4 H 0.4621 0.1977 0.9479 0.0127 Uiso 1.0 2 calc R . .
H6 H 0.6615 0.4980 0.8691 0.0127 Uiso 1.0 2 calc R . .
H7 H 0.7216 0.5186 0.9758 0.0127 Uiso 1.0 2 calc R . .
H8A H 0.5341 0.4067 0.7992 0.0127 Uiso 1.0 2 calc R . .
H8B H 0.4198 0.3167 0.8367 0.0127 Uiso 1.0 2 calc R . .
H9A H 0.4723 0.2431 0.7155 0.0127 Uiso 1.0 2 calc R . .
H9B H 0.6124 0.3072 0.6881 0.0127 Uiso 1.0 2 calc R . .
H11 H 0.8374 0.1318 0.6682 0.0127 Uiso 1.0 2 calc R . .
H12 H 0.8518 -0.0558 0.5953 0.0127 Uiso 1.0 2 calc R . .
H13 H 0.6098 -0.1078 0.5854 0.0127 Uiso 1.0 2 calc R . .
H14 H 0.4463 0.0479 0.6522 0.0127 Uiso 1.0 2 calc R . .
H15 H 0.5969 0.3623 0.5658 0.0127 Uiso 1.0 2 calc R . .
H16 H 0.8529 0.3208 0.5286 0.0127 Uiso 1.0 2 calc R . .
H17 H 0.8846 0.1383 0.4495 0.0127 Uiso 1.0 2 calc R . .
H18 H 0.6498 0.0696 0.4378 0.0127 Uiso 1.0 2 calc R . .
H19 H 0.4721 0.2096 0.5101 0.0127 Uiso 1.0 2 calc R . .
H21 H 0.8813 0.1017 0.9927 0.0127 Uiso 1.0 2 calc R . .
H22 H 1.0077 0.2363 1.0379 0.0127 Uiso 1.0 2 calc R . .
H23 H 1.0845 0.4097 0.9727 0.0127 Uiso 1.0 2 calc R . .
H24 H 1.0398 0.4503 0.8608 0.0127 Uiso 1.0 2 calc R . .
H26A H 0.9325 0.4871 0.7752 0.0127 Uiso 1.0 2 calc R . .
H26B H 1.0557 0.4031 0.7441 0.0127 Uiso 1.0 2 calc R . .
H27A H 0.9156 0.3329 0.6650 0.0127 Uiso 1.0 2 calc R . .
H27B H 0.9636 0.4665 0.6463 0.0127 Uiso 1.0 2 calc R . .
H28A H 0.8115 0.6204 0.6964 0.0127 Uiso 1.0 2 calc R . .
H28B H 0.7997 0.5830 0.6206 0.0127 Uiso 1.0 2 calc R . .
H29A H 0.6084 0.6971 0.6690 0.0127 Uiso 1.0 2 calc R . .
H29B H 0.5765 0.6044 0.7347 0.0127 Uiso 1.0 2 calc R . .
H30A H 0.3632 0.5749 0.7081 0.0127 Uiso 1.0 2 calc R . .
H30B H 0.4057 0.6721 0.6454 0.0127 Uiso 1.0 2 calc R . .
H31A H 0.3945 0.5082 0.5664 0.0127 Uiso 1.0 2 calc R . .
H31B H 0.2521 0.5523 0.6079 0.0127 Uiso 1.0 2 calc R . .
H33 H 0.2500 0.4135 0.5200 0.0127 Uiso 1.0 2 calc R . .
H34 H 0.1340 0.2738 0.4729 0.0127 Uiso 1.0 2 calc R . .
H35 H 0.0652 0.0966 0.5360 0.0127 Uiso 1.0 2 calc R . .
H36 H 0.1057 0.0598 0.6497 0.0127 Uiso 1.0 2 calc R . .
H38A H 0.0726 0.1136 0.7702 0.0127 Uiso 1.0 2 calc R . .
H38B H 0.1980 0.0312 0.7400 0.0127 Uiso 1.0 2 calc R . .
H39A H 0.1648 0.0567 0.8682 0.0127 Uiso 1.0 2 calc R . .
H39B H 0.2102 0.1907 0.8478 0.0127 Uiso 1.0 2 calc R . .
H40A H 0.3292 -0.0754 0.8826 0.0127 Uiso 1.0 2 calc R . .
H40B H 0.3187 -0.0902 0.8035 0.0127 Uiso 1.0 2 calc R . .
H41A H 0.5571 -0.0671 0.7666 0.0127 Uiso 1.0 2 calc R . .
H41B H 0.5316 -0.1728 0.8253 0.0127 Uiso 1.0 2 calc R . .
H42A H 0.7132 -0.1513 0.8675 0.0127 Uiso 1.0 2 calc R . .
H42B H 0.7647 -0.0564 0.8047 0.0127 Uiso 1.0 2 calc R . .
H43A H 0.8670 -0.0308 0.9093 0.0127 Uiso 1.0 2 calc R . .
H43B H 0.7230 0.0146 0.9477 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)
;
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 89.5(2) yes . . .
F1 As1 F3 89.88(19) yes . . .
F1 As1 F4 90.03(19) yes . . .
F1 As1 F5 179.1(2) yes . . .
F1 As1 F6 91.0(2) yes . . .
F2 As1 F3 88.96(19) yes . . .
F2 As1 F4 90.00(19) yes . . .
F2 As1 F5 89.9(2) yes . . .
F2 As1 F6 179.03(19) yes . . .
F3 As1 F4 179.0(2) yes . . .
F3 As1 F5 89.37(19) yes . . .
F3 As1 F6 90.20(19) yes . . .
F4 As1 F5 90.70(19) yes . . .
F4 As1 F6 90.84(18) yes . . .
F5 As1 F6 89.6(2) yes . . .
C10 Fe1 C11 41.25(18) yes . . .
C10 Fe1 C12 69.02(19) yes . . .
C10 Fe1 C13 69.1(2) yes . . .
C10 Fe1 C14 41.4(2) yes . . .
C10 Fe1 C15 104.4(2) yes . . .
C10 Fe1 C16 119.5(3) yes . . .
C10 Fe1 C17 156.9(3) yes . . .
C10 Fe1 C18 159.1(3) yes . . .
C10 Fe1 C19 121.3(2) yes . . .
C11 Fe1 C12 40.6(2) yes . . .
C11 Fe1 C13 68.7(3) yes . . .
C11 Fe1 C14 69.3(2) yes . . .
C11 Fe1 C15 123.3(3) yes . . .
C11 Fe1 C16 107.6(3) yes . . .
C11 Fe1 C17 123.2(3) yes . . .
C11 Fe1 C18 158.7(2) yes . . .
C11 Fe1 C19 159.3(3) yes . . .
C12 Fe1 C13 40.8(3) yes . . .
C12 Fe1 C14 68.9(2) yes . . .
C12 Fe1 C15 161.5(3) yes . . .
C12 Fe1 C16 126.0(3) yes . . .
C12 Fe1 C17 110.5(3) yes . . .
C12 Fe1 C18 123.4(3) yes . . .
C12 Fe1 C19 157.4(3) yes . . .
C13 Fe1 C14 40.8(2) yes . . .
C13 Fe1 C15 154.7(3) yes . . .
C13 Fe1 C16 163.4(3) yes . . .
C13 Fe1 C17 126.6(3) yes . . .
C13 Fe1 C18 108.2(3) yes . . .
C13 Fe1 C19 120.3(3) yes . . .
C14 Fe1 C15 118.3(2) yes . . .
C14 Fe1 C16 154.6(3) yes . . .
C14 Fe1 C17 161.5(3) yes . . .
C14 Fe1 C18 123.1(3) yes . . .
C14 Fe1 C19 104.6(3) yes . . .
C15 Fe1 C16 41.0(3) yes . . .
C15 Fe1 C17 68.4(3) yes . . .
C15 Fe1 C18 68.7(3) yes . . .
C15 Fe1 C19 40.8(3) yes . . .
C16 Fe1 C17 40.8(3) yes . . .
C16 Fe1 C18 69.1(3) yes . . .
C16 Fe1 C19 69.0(3) yes . . .
C17 Fe1 C18 40.7(3) yes . . .
C17 Fe1 C19 68.5(3) yes . . .
C18 Fe1 C19 40.9(3) yes . . .
F1 P1 F2 91.0(5) yes . . .
F1 P1 F3 92.5(5) yes . . .
F1 P1 F4 87.3(5) yes . . .
F1 P1 F5 174.6(6) yes . . .
F1 P1 F6 89.1(5) yes . . .
F2 P1 F3 93.4(5) yes . . .
F2 P1 F4 89.0(5) yes . . .
F2 P1 F5 91.6(5) yes . . .
F2 P1 F6 175.5(6) yes . . .
F3 P1 F4 177.6(7) yes . . .
F3 P1 F5 92.1(5) yes . . .
F3 P1 F6 91.1(5) yes . . .
F4 P1 F5 88.1(5) yes . . .
F4 P1 F6 86.6(4) yes . . .
F5 P1 F6 87.9(5) yes . . .
C25 O1 C26 115.4(4) yes . . .
C27 O2 C28 113.2(4) yes . . .
C29 O3 C30 112.0(5) yes . . .
C31 O4 C32 115.9(5) yes . . .
C37 O5 C38 116.1(4) yes . . .
C39 O6 C40 111.9(4) yes . . .
C41 O7 C42 110.8(4) yes . . .
C20 O8 C43 115.8(4) yes . . .
C8 N1 C9 109.2(4) yes . . .
C1 C2 C3 120.4(5) yes . . .
C1 C2 C7 121.5(5) yes . . .
C3 C2 C7 118.1(5) yes . . .
C2 C3 C4 120.8(5) yes . . .
C3 C4 C5 120.4(5) yes . . .
C4 C5 C6 119.2(5) yes . . .
C4 C5 C8 120.4(5) yes . . .
C6 C5 C8 120.4(5) yes . . .
C5 C6 C7 120.1(5) yes . . .
C2 C7 C6 121.4(5) yes . . .
N1 C8 C5 111.4(4) yes . . .
N1 C9 C10 112.0(4) yes . . .
Fe1 C10 C9 123.1(4) yes . . .
Fe1 C10 C11 70.6(3) yes . . .
Fe1 C10 C14 70.2(3) yes . . .
C9 C10 C11 126.5(5) yes . . .
C9 C10 C14 125.2(4) yes . . .
C11 C10 C14 108.3(4) yes . . .
Fe1 C11 C10 68.2(3) yes . . .
Fe1 C11 C12 70.4(3) yes . . .
C10 C11 C12 108.0(5) yes . . .
Fe1 C12 C11 69.0(3) yes . . .
Fe1 C12 C13 69.4(3) yes . . .
C11 C12 C13 108.0(5) yes . . .
Fe1 C13 C12 69.8(3) yes . . .
Fe1 C13 C14 68.8(3) yes . . .
C12 C13 C14 108.1(5) yes . . .
Fe1 C14 C10 68.4(3) yes . . .
Fe1 C14 C13 70.3(3) yes . . .
C10 C14 C13 107.7(5) yes . . .
Fe1 C15 C16 70.4(4) yes . . .
Fe1 C15 C19 69.9(4) yes . . .
C16 C15 C19 109.1(6) yes . . .
Fe1 C16 C15 68.6(4) yes . . .
Fe1 C16 C17 69.7(4) yes . . .
C15 C16 C17 106.7(6) yes . . .
Fe1 C17 C16 69.4(4) yes . . .
Fe1 C17 C18 69.6(4) yes . . .
C16 C17 C18 108.8(5) yes . . .
Fe1 C18 C17 69.8(4) yes . . .
Fe1 C18 C19 68.9(4) yes . . .
C17 C18 C19 107.4(6) yes . . .
Fe1 C19 C15 69.3(4) yes . . .
Fe1 C19 C18 70.2(4) yes . . .
C15 C19 C18 108.1(6) yes . . .
O8 C20 C21 124.9(5) yes . . .
O8 C20 C25 115.0(5) yes . . .
C21 C20 C25 120.1(5) yes . . .
C20 C21 C22 120.1(5) yes . . .
C21 C22 C23 119.8(6) yes . . .
C22 C23 C24 121.1(6) yes . . .
C23 C24 C25 118.9(5) yes . . .
O1 C25 C20 115.5(5) yes . . .
O1 C25 C24 124.5(5) yes . . .
C20 C25 C24 120.0(5) yes . . .
O1 C26 C27 107.2(5) yes . . .
O2 C27 C26 110.7(4) yes . . .
O2 C28 C29 111.7(5) yes . . .
O3 C29 C28 110.9(6) yes . . .
O3 C30 C31 107.5(5) yes . . .
O4 C31 C30 107.3(5) yes . . .
O4 C32 C33 125.2(5) yes . . .
O4 C32 C37 115.6(5) yes . . .
C33 C32 C37 119.2(5) yes . . .
C32 C33 C34 120.4(5) yes . . .
C33 C34 C35 120.2(6) yes . . .
C34 C35 C36 120.3(6) yes . . .
C35 C36 C37 119.4(5) yes . . .
O5 C37 C32 115.0(5) yes . . .
O5 C37 C36 124.6(5) yes . . .
C32 C37 C36 120.4(5) yes . . .
O5 C38 C39 106.3(4) yes . . .
O6 C39 C38 111.7(4) yes . . .
O6 C40 C41 109.2(4) yes . . .
O7 C41 C40 107.6(4) yes . . .
O7 C42 C43 108.0(4) yes . . .
O8 C43 C42 107.0(5) yes . . .
C8 N1 H1A 109.551 no . . .
C8 N1 H1B 109.551 no . . .
C9 N1 H1A 109.536 no . . .
C9 N1 H1B 109.537 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 . . .
C2 C3 H3 119.600 no . . .
C4 C3 H3 119.601 no . . .
C3 C4 H4 119.804 no . . .
C5 C4 H4 119.803 no . . .
C5 C6 H6 119.944 no . . .
C7 C6 H6 119.943 no . . .
C2 C7 H7 119.308 no . . .
C6 C7 H7 119.308 no . . .
N1 C8 H8A 109.076 no . . .
N1 C8 H8B 109.076 no . . .
C5 C8 H8A 108.885 no . . .
C5 C8 H8B 108.885 no . . .
H8A C8 H8B 109.500 no . . .
N1 C9 H9A 109.112 no . . .
N1 C9 H9B 109.112 no . . .
C10 C9 H9A 108.571 no . . .
C10 C9 H9B 108.571 no . . .
H9A C9 H9B 109.496 no . . .
Fe1 C11 H11 125.989 no . . .
C10 C11 H11 125.990 no . . .
C12 C11 H11 125.989 no . . .
Fe1 C12 H12 126.013 no . . .
C11 C12 H12 126.012 no . . .
C13 C12 H12 126.012 no . . .
Fe1 C13 H13 125.957 no . . .
C12 C13 H13 125.957 no . . .
C14 C13 H13 125.957 no . . .
Fe1 C14 H14 126.149 no . . .
C10 C14 H14 126.150 no . . .
C13 C14 H14 126.149 no . . .
Fe1 C15 H15 125.473 no . . .
C16 C15 H15 125.473 no . . .
C19 C15 H15 125.473 no . . .
Fe1 C16 H16 126.651 no . . .
C15 C16 H16 126.651 no . . .
C17 C16 H16 126.651 no . . .
Fe1 C17 H17 125.591 no . . .
C16 C17 H17 125.590 no . . .
C18 C17 H17 125.595 no . . .
Fe1 C18 H18 126.320 no . . .
C17 C18 H18 126.305 no . . .
C19 C18 H18 126.308 no . . .
Fe1 C19 H19 125.963 no . . .
C15 C19 H19 125.962 no . . .
C18 C19 H19 125.966 no . . .
C20 C21 H21 119.935 no . . .
C22 C21 H21 119.935 no . . .
C21 C22 H22 120.107 no . . .
C23 C22 H22 120.107 no . . .
C22 C23 H23 119.451 no . . .
C24 C23 H23 119.451 no . . .
C23 C24 H24 120.532 no . . .
C25 C24 H24 120.531 no . . .
O1 C26 H26A 108.057 no . . .
O1 C26 H26B 108.057 no . . .
C27 C26 H26A 112.023 no . . .
C27 C26 H26B 112.024 no . . .
H26A C26 H26B 109.291 no . . .
O2 C27 H27A 106.809 no . . .
O2 C27 H27B 106.809 no . . .
C26 C27 H27A 111.542 no . . .
C26 C27 H27B 111.542 no . . .
H27A C27 H27B 109.225 no . . .
O2 C28 H28A 106.971 no . . .
O2 C28 H28B 106.971 no . . .
C29 C28 H28A 110.837 no . . .
C29 C28 H28B 110.837 no . . .
H28A C28 H28B 109.320 no . . .
O3 C29 H29A 106.922 no . . .
O3 C29 H29B 106.922 no . . .
C28 C29 H29A 111.302 no . . .
C28 C29 H29B 111.301 no . . .
H29A C29 H29B 109.265 no . . .
O3 C30 H30A 108.052 no . . .
O3 C30 H30B 108.052 no . . .
C31 C30 H30A 111.860 no . . .
C31 C30 H30B 111.860 no . . .
H30A C30 H30B 109.310 no . . .
O4 C31 H31A 108.357 no . . .
O4 C31 H31B 108.356 no . . .
C30 C31 H31A 111.688 no . . .
C30 C31 H31B 111.688 no . . .
H31A C31 H31B 109.354 no . . .
C32 C33 H33 119.778 no . . .
C34 C33 H33 119.782 no . . .
C33 C34 H34 119.877 no . . .
C35 C34 H34 119.877 no . . .
C34 C35 H35 119.839 no . . .
C36 C35 H35 119.840 no . . .
C35 C36 H36 120.318 no . . .
C37 C36 H36 120.318 no . . .
O5 C38 H38A 108.390 no . . .
O5 C38 H38B 108.390 no . . .
C39 C38 H38A 112.155 no . . .
C39 C38 H38B 112.155 no . . .
H38A C38 H38B 109.309 no . . .
O6 C39 H39A 106.853 no . . .
O6 C39 H39B 106.853 no . . .
C38 C39 H39A 111.001 no . . .
C38 C39 H39B 111.000 no . . .
H39A C39 H39B 109.293 no . . .
O6 C40 H40A 107.217 no . . .
O6 C40 H40B 107.218 no . . .
C41 C40 H40A 111.883 no . . .
C41 C40 H40B 111.884 no . . .
H40A C40 H40B 109.225 no . . .
O7 C41 H41A 107.701 no . . .
O7 C41 H41B 107.701 no . . .
C40 C41 H41A 112.205 no . . .
C40 C41 H41B 112.205 no . . .
H41A C41 H41B 109.234 no . . .
O7 C42 H42A 107.278 no . . .
O7 C42 H42B 107.278 no . . .
C43 C42 H42A 112.454 no . . .
C43 C42 H42B 112.454 no . . .
H42A C42 H42B 109.152 no . . .
O8 C43 H43A 107.744 no . . .
O8 C43 H43B 107.744 no . . .
C42 C43 H43A 112.474 no . . .
C42 C43 H43B 112.475 no . . .
H43A C43 H43B 109.203 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 1.685(5) yes . .
As1 F2 1.710(5) yes . .
As1 F3 1.710(4) yes . .
As1 F4 1.678(4) yes . .
As1 F5 1.686(5) yes . .
As1 F6 1.674(4) yes . .
Fe1 C10 2.017(5) yes . .
Fe1 C11 2.049(6) yes . .
Fe1 C12 2.067(6) yes . .
Fe1 C13 2.061(6) yes . .
Fe1 C14 2.041(5) yes . .
Fe1 C15 2.038(6) yes . .
Fe1 C16 2.062(6) yes . .
Fe1 C17 2.066(6) yes . .
Fe1 C18 2.063(7) yes . .
Fe1 C19 2.047(7) yes . .
P1 F1 1.689(10) yes . .
P1 F2 1.661(10) yes . .
P1 F3 1.632(9) yes . .
P1 F4 1.757(9) yes . .
P1 F5 1.685(10) yes . .
P1 F6 1.725(10) yes . .
O1 C25 1.373(7) yes . .
O1 C26 1.442(6) yes . .
O2 C27 1.434(7) yes . .
O2 C28 1.415(8) yes . .
O3 C29 1.406(9) yes . .
O3 C30 1.432(8) yes . .
O4 C31 1.440(7) yes . .
O4 C32 1.364(7) yes . .
O5 C37 1.372(7) yes . .
O5 C38 1.440(6) yes . .
O6 C39 1.440(6) yes . .
O6 C40 1.426(7) yes . .
O7 C41 1.426(7) yes . .
O7 C42 1.430(7) yes . .
O8 C20 1.372(7) yes . .
O8 C43 1.436(7) yes . .
N1 C8 1.511(6) yes . .
N1 C9 1.511(7) yes . .
C1 C2 1.513(9) yes . .
C2 C3 1.402(8) yes . .
C2 C7 1.394(7) yes . .
C3 C4 1.386(9) yes . .
C4 C5 1.400(7) yes . .
C5 C6 1.388(8) yes . .
C5 C8 1.508(8) yes . .
C6 C7 1.390(8) yes . .
C9 C10 1.502(7) yes . .
C10 C11 1.433(7) yes . .
C10 C14 1.436(8) yes . .
C11 C12 1.428(8) yes . .
C12 C13 1.440(8) yes . .
C13 C14 1.431(7) yes . .
C15 C16 1.434(9) yes . .
C15 C19 1.424(10) yes . .
C16 C17 1.440(9) yes . .
C17 C18 1.435(9) yes . .
C18 C19 1.435(9) yes . .
C20 C21 1.392(8) yes . .
C20 C25 1.409(7) yes . .
C21 C22 1.396(9) yes . .
C22 C23 1.390(8) yes . .
C23 C24 1.402(9) yes . .
C24 C25 1.403(8) yes . .
C26 C27 1.514(8) yes . .
C28 C29 1.479(9) yes . .
C30 C31 1.500(10) yes . .
C32 C33 1.402(9) yes . .
C32 C37 1.412(7) yes . .
C33 C34 1.394(9) yes . .
C34 C35 1.386(8) yes . .
C35 C36 1.414(9) yes . .
C36 C37 1.395(8) yes . .
C38 C39 1.509(8) yes . .
C40 C41 1.507(7) yes . .
C42 C43 1.522(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 . . . 2.958(5) 0.970 2.257 128.3 no
