#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:30:46 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243149.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_7243149
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 As0.36 F6 Fe N O8 P0.64'
_chemical_formula_sum            'C43 H54 As0.36 F6 Fe N O8 P0.64'
_chemical_formula_weight         929.53
_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                86.850(6)
_cell_angle_beta                 77.726(6)
_cell_angle_gamma                88.805(7)
_cell_formula_units_Z            2
_cell_length_a                   10.194(3)
_cell_length_b                   11.112(3)
_cell_length_c                   19.439(5)
_cell_measurement_reflns_used    6545
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     2148.3(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.957
_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  0.0368
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17554
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             968.96
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.010
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9432
_refine_ls_number_restraints     30
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1764P)²+0.0742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2747
_reflns_number_gt                5746
_reflns_number_total             9432
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ce00457c2.cif
_cod_data_source_block           130921fkc260e-1
_cod_depositor_comments
'Adding full bibliography for 7243143--7243153.cif.'
_cod_database_code               7243149
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 -0.0599(4) -0.2627(4) 0.2462(2) 0.0236(17) Uani 0.358(4) 2 d . . .
Fe1 Fe 0.31637(6) 0.36946(6) 0.43128(3) 0.0260(3) Uani 1.0 2 d . . .
P1 P -0.0515(6) -0.2632(6) 0.2438(3) 0.028(3) Uani 0.642(4) 2 d . . .
F1 F -0.1262(4) -0.1543(3) 0.20437(17) 0.0528(9) Uani 1.0 2 d . . .
F2 F -0.2057(3) -0.3147(3) 0.28376(15) 0.0406(7) Uani 1.0 2 d . . .
F3 F -0.0550(3) -0.3506(3) 0.17802(16) 0.0495(8) Uani 1.0 2 d . . .
F4 F 0.0137(4) -0.3720(3) 0.28566(17) 0.0510(8) Uani 1.0 2 d . . .
F5 F 0.0926(3) -0.2124(3) 0.20568(15) 0.0441(8) Uani 1.0 2 d . . .
F6 F -0.0587(3) -0.1769(3) 0.31047(15) 0.0457(8) Uani 1.0 2 d . . .
O1 O 0.1898(3) 0.3809(3) 0.13225(16) 0.0291(7) Uani 1.0 2 d . . .
O2 O 0.4169(3) 0.5240(3) 0.14245(16) 0.0264(7) Uani 1.0 2 d . . .
O3 O 0.6452(3) 0.4273(3) 0.17489(16) 0.0278(7) Uani 1.0 2 d . . .
O4 O 0.7679(3) 0.2943(3) 0.28031(16) 0.0300(7) Uani 1.0 2 d . . .
O5 O 0.6844(4) 0.0987(3) 0.35181(19) 0.0379(9) Uani 1.0 2 d . . .
O6 O 0.4567(4) -0.0477(4) 0.3489(3) 0.0485(10) Uani 1.0 2 d . . .
O7 O 0.2244(3) 0.0455(3) 0.30825(19) 0.0374(9) Uani 1.0 2 d . . .
O8 O 0.1037(3) 0.1846(3) 0.20415(16) 0.0271(7) Uani 1.0 2 d . . .
N1 N 0.4075(4) 0.2689(3) 0.21138(17) 0.0211(7) Uani 1.0 2 d . . .
C1 C 0.3272(6) 0.1153(5) -0.0968(3) 0.0404(12) Uani 1.0 2 d . . .
C2 C 0.3679(5) 0.1288(4) -0.0271(3) 0.0273(10) Uani 1.0 2 d . . .
C3 C 0.3291(5) 0.0448(5) 0.0293(3) 0.0297(10) Uani 1.0 2 d . . .
C4 C 0.3657(5) 0.0563(4) 0.0939(3) 0.0286(10) Uani 1.0 2 d . . .
C5 C 0.4427(5) 0.1535(4) 0.1022(2) 0.0243(9) Uani 1.0 2 d . . .
C6 C 0.4834(5) 0.2382(4) 0.0463(3) 0.0302(10) Uani 1.0 2 d . . .
C7 C 0.4450(5) 0.2265(5) -0.0171(3) 0.0315(10) Uani 1.0 2 d . . .
C8 C 0.4832(5) 0.1672(4) 0.1721(2) 0.0275(10) Uani 1.0 2 d . . .
C9 C 0.4312(5) 0.2624(4) 0.2862(2) 0.0226(9) Uani 1.0 2 d . . .
C10 C 0.3759(4) 0.3715(4) 0.3251(2) 0.0224(9) Uani 1.0 2 d . . .
C11 C 0.2375(5) 0.4082(4) 0.3445(3) 0.0272(10) Uani 1.0 2 d . . .
C12 C 0.2296(5) 0.5120(5) 0.3847(3) 0.0316(10) Uani 1.0 2 d . . .
C13 C 0.3634(5) 0.5403(4) 0.3907(3) 0.0325(11) Uani 1.0 2 d . . .
C14 C 0.4554(5) 0.4551(4) 0.3532(3) 0.0282(10) Uani 1.0 2 d . . .
C15 C 0.2177(6) 0.2227(5) 0.4848(3) 0.0438(13) Uani 1.0 2 d . . .
C16 C 0.3570(6) 0.1975(5) 0.4644(3) 0.0403(13) Uani 1.0 2 d . . .
C17 C 0.4290(6) 0.2843(6) 0.4957(3) 0.0432(13) Uani 1.0 2 d . . .
C18 C 0.3306(6) 0.3617(5) 0.5358(3) 0.0398(12) Uani 1.0 2 d . . .
C19 C 0.2008(5) 0.3218(5) 0.5287(3) 0.0397(12) Uani 1.0 2 d . . .
C20 C 0.0710(4) 0.2009(4) 0.1389(3) 0.0268(10) Uani 1.0 2 d . . .
C21 C -0.0070(5) 0.1184(5) 0.1123(3) 0.0376(12) Uani 1.0 2 d . . .
C22 C -0.0333(6) 0.1447(6) 0.0454(3) 0.0430(13) Uani 1.0 2 d . . .
C23 C 0.0131(6) 0.2495(6) 0.0055(3) 0.0425(13) Uani 1.0 2 d . . .
C24 C 0.0900(5) 0.3305(5) 0.0334(3) 0.0362(11) Uani 1.0 2 d . . .
C25 C 0.1179(5) 0.3060(5) 0.0997(3) 0.0316(11) Uani 1.0 2 d . . .
C26 C 0.2184(5) 0.4980(4) 0.0985(3) 0.0348(11) Uani 1.0 2 d . . .
C27 C 0.2824(5) 0.5685(5) 0.1477(3) 0.0335(11) Uani 1.0 2 d . . .
C28 C 0.4854(5) 0.5900(4) 0.1855(3) 0.0293(10) Uani 1.0 2 d . . .
C29 C 0.6319(5) 0.5565(4) 0.1665(3) 0.0320(11) Uani 1.0 2 d . . .
C30 C 0.7832(5) 0.3896(4) 0.1678(3) 0.0280(10) Uani 1.0 2 d . . .
C31 C 0.8311(5) 0.3951(4) 0.2360(3) 0.0268(10) Uani 1.0 2 d . . .
C32 C 0.7950(4) 0.2824(4) 0.3473(3) 0.0272(10) Uani 1.0 2 d . . .
C33 C 0.8625(5) 0.3677(5) 0.3756(3) 0.0315(10) Uani 1.0 2 d . . .
C34 C 0.8875(6) 0.3433(5) 0.4436(3) 0.0404(12) Uani 1.0 2 d . . .
C35 C 0.8441(6) 0.2377(6) 0.4817(3) 0.0428(13) Uani 1.0 2 d . . .
C36 C 0.7766(5) 0.1538(5) 0.4534(3) 0.0397(13) Uani 1.0 2 d . . .
C37 C 0.7497(5) 0.1752(5) 0.3850(3) 0.0319(11) Uani 1.0 2 d . . .
C38 C 0.6600(5) -0.0199(5) 0.3856(3) 0.0403(13) Uani 1.0 2 d . . .
C39 C 0.5932(5) -0.0899(5) 0.3375(4) 0.0481(15) Uani 1.0 2 d . . .
C40 C 0.3802(6) -0.1159(5) 0.3154(4) 0.0541(17) Uani 1.0 2 d . . .
C41 C 0.2374(6) -0.0772(5) 0.3278(4) 0.0467(14) Uani 1.0 2 d . . .
C42 C 0.0875(5) 0.0857(5) 0.3173(3) 0.0335(11) Uani 1.0 2 d . . .
C43 C 0.0405(5) 0.0853(4) 0.2486(3) 0.0279(10) Uani 1.0 2 d . . .
H1A H 0.4395 0.3450 0.1875 0.0127 Uiso 1.0 2 calc R . .
H1B H 0.3125 0.2612 0.2122 0.0127 Uiso 1.0 2 calc R . .
H1C H 0.2311 0.1159 -0.0896 0.0127 Uiso 1.0 2 calc R . .
H1D H 0.3628 0.1810 -0.1291 0.0127 Uiso 1.0 2 calc R . .
H1E H 0.3620 0.0406 -0.1161 0.0127 Uiso 1.0 2 calc R . .
H3 H 0.2774 -0.0206 0.0237 0.0127 Uiso 1.0 2 calc R . .
H4 H 0.3388 -0.0006 0.1308 0.0127 Uiso 1.0 2 calc R . .
H6 H 0.5365 0.3026 0.0518 0.0127 Uiso 1.0 2 calc R . .
H7 H 0.4708 0.2845 -0.0536 0.0127 Uiso 1.0 2 calc R . .
H8A H 0.5785 0.1837 0.1635 0.0127 Uiso 1.0 2 calc R . .
H8B H 0.4641 0.0931 0.2010 0.0127 Uiso 1.0 2 calc R . .
H9A H 0.3874 0.1918 0.3119 0.0127 Uiso 1.0 2 calc R . .
H9B H 0.5268 0.2575 0.2849 0.0127 Uiso 1.0 2 calc R . .
H11 H 0.1613 0.3675 0.3328 0.0127 Uiso 1.0 2 calc R . .
H12 H 0.1473 0.5552 0.4058 0.0127 Uiso 1.0 2 calc R . .
H13 H 0.3877 0.6064 0.4168 0.0127 Uiso 1.0 2 calc R . .
H14 H 0.5531 0.4529 0.3484 0.0127 Uiso 1.0 2 calc R . .
H15 H 0.1457 0.1790 0.4709 0.0127 Uiso 1.0 2 calc R . .
H16 H 0.3979 0.1333 0.4340 0.0127 Uiso 1.0 2 calc R . .
H17 H 0.5266 0.2890 0.4903 0.0127 Uiso 1.0 2 calc R . .
H18 H 0.3484 0.4293 0.5627 0.0127 Uiso 1.0 2 calc R . .
H19 H 0.1146 0.3590 0.5498 0.0127 Uiso 1.0 2 calc R . .
H21 H -0.0398 0.0488 0.1385 0.0127 Uiso 1.0 2 calc R . .
H22 H -0.0833 0.0907 0.0269 0.0127 Uiso 1.0 2 calc R . .
H23 H -0.0065 0.2655 -0.0388 0.0127 Uiso 1.0 2 calc R . .
H24 H 0.1222 0.4005 0.0074 0.0127 Uiso 1.0 2 calc R . .
H26A H 0.2779 0.4876 0.0531 0.0127 Uiso 1.0 2 calc R . .
H26B H 0.1344 0.5336 0.0913 0.0127 Uiso 1.0 2 calc R . .
H27A H 0.2363 0.5573 0.1966 0.0127 Uiso 1.0 2 calc R . .
H27B H 0.2879 0.6540 0.1345 0.0127 Uiso 1.0 2 calc R . .
H28A H 0.4706 0.6753 0.1761 0.0127 Uiso 1.0 2 calc R . .
H28B H 0.4464 0.5683 0.2345 0.0127 Uiso 1.0 2 calc R . .
H29A H 0.6820 0.5925 0.1971 0.0127 Uiso 1.0 2 calc R . .
H29B H 0.6709 0.5804 0.1178 0.0127 Uiso 1.0 2 calc R . .
H30A H 0.7890 0.3079 0.1521 0.0127 Uiso 1.0 2 calc R . .
H30B H 0.8356 0.4424 0.1312 0.0127 Uiso 1.0 2 calc R . .
H31A H 0.8033 0.4691 0.2595 0.0127 Uiso 1.0 2 calc R . .
H31B H 0.9277 0.3858 0.2292 0.0127 Uiso 1.0 2 calc R . .
H33 H 0.8907 0.4393 0.3503 0.0127 Uiso 1.0 2 calc R . .
H34 H 0.9339 0.3990 0.4631 0.0127 Uiso 1.0 2 calc R . .
H35 H 0.8606 0.2233 0.5266 0.0127 Uiso 1.0 2 calc R . .
H36 H 0.7483 0.0827 0.4793 0.0127 Uiso 1.0 2 calc R . .
H38A H 0.7454 -0.0551 0.3909 0.0127 Uiso 1.0 2 calc R . .
H38B H 0.6028 -0.0116 0.4319 0.0127 Uiso 1.0 2 calc R . .
H39A H 0.5921 -0.1761 0.3487 0.0127 Uiso 1.0 2 calc R . .
H39B H 0.6336 -0.0749 0.2880 0.0127 Uiso 1.0 2 calc R . .
H40A H 0.4232 -0.1086 0.2658 0.0127 Uiso 1.0 2 calc R . .
H40B H 0.3901 -0.1982 0.3330 0.0127 Uiso 1.0 2 calc R . .
H41A H 0.1943 -0.0875 0.3772 0.0127 Uiso 1.0 2 calc R . .
H41B H 0.1881 -0.1217 0.3001 0.0127 Uiso 1.0 2 calc R . .
H42A H 0.0346 0.0317 0.3530 0.0127 Uiso 1.0 2 calc R . .
H42B H 0.0835 0.1661 0.3347 0.0127 Uiso 1.0 2 calc R . .
H43A H -0.0559 0.0965 0.2553 0.0127 Uiso 1.0 2 calc R . .
H43B H 0.0666 0.0119 0.2242 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 91.9(3) yes . . .
F1 As1 F3 89.6(3) yes . . .
F1 As1 F4 177.3(3) yes . . .
F1 As1 F5 88.7(3) yes . . .
F1 As1 F6 90.6(3) yes . . .
F2 As1 F3 90.4(3) yes . . .
F2 As1 F4 90.5(3) yes . . .
F2 As1 F5 178.3(4) yes . . .
F2 As1 F6 91.8(3) yes . . .
F3 As1 F4 89.3(3) yes . . .
F3 As1 F5 88.0(3) yes . . .
F3 As1 F6 177.8(3) yes . . .
F4 As1 F5 88.8(3) yes . . .
F4 As1 F6 90.4(3) yes . . .
F5 As1 F6 89.8(3) yes . . .
C10 Fe1 C11 41.44(17) yes . . .
C10 Fe1 C12 69.22(17) yes . . .
C10 Fe1 C13 69.34(18) yes . . .
C10 Fe1 C14 41.64(18) yes . . .
C10 Fe1 C15 119.70(19) yes . . .
C10 Fe1 C16 104.36(18) yes . . .
C10 Fe1 C17 121.22(18) yes . . .
C10 Fe1 C18 158.98(19) yes . . .
C10 Fe1 C19 156.8(2) yes . . .
C11 Fe1 C12 40.55(19) yes . . .
C11 Fe1 C13 68.8(2) yes . . .
C11 Fe1 C14 69.66(19) yes . . .
C11 Fe1 C15 107.7(2) yes . . .
C11 Fe1 C16 123.0(2) yes . . .
C11 Fe1 C17 159.6(2) yes . . .
C11 Fe1 C18 158.64(19) yes . . .
C11 Fe1 C19 123.0(2) yes . . .
C12 Fe1 C13 41.0(2) yes . . .
C12 Fe1 C14 69.33(18) yes . . .
C12 Fe1 C15 125.9(3) yes . . .
C12 Fe1 C16 160.9(3) yes . . .
C12 Fe1 C17 157.1(3) yes . . .
C12 Fe1 C18 123.2(2) yes . . .
C12 Fe1 C19 110.45(19) yes . . .
C13 Fe1 C14 41.04(18) yes . . .
C13 Fe1 C15 163.2(2) yes . . .
C13 Fe1 C16 155.3(2) yes . . .
C13 Fe1 C17 119.9(3) yes . . .
C13 Fe1 C18 107.9(2) yes . . .
C13 Fe1 C19 126.6(2) yes . . .
C14 Fe1 C15 154.77(19) yes . . .
C14 Fe1 C16 118.55(19) yes . . .
C14 Fe1 C17 104.1(2) yes . . .
C14 Fe1 C18 122.6(2) yes . . .
C14 Fe1 C19 161.4(2) yes . . .
C15 Fe1 C16 40.5(3) yes . . .
C15 Fe1 C17 69.2(3) yes . . .
C15 Fe1 C18 69.0(3) yes . . .
C15 Fe1 C19 40.4(2) yes . . .
C16 Fe1 C17 41.6(3) yes . . .
C16 Fe1 C18 69.0(2) yes . . .
C16 Fe1 C19 68.0(2) yes . . .
C17 Fe1 C18 40.8(2) yes . . .
C17 Fe1 C19 68.6(2) yes . . .
C18 Fe1 C19 40.9(2) yes . . .
F1 P1 F2 88.3(4) yes . . .
F1 P1 F3 89.7(4) yes . . .
F1 P1 F4 176.7(4) yes . . .
F1 P1 F5 90.7(4) yes . . .
F1 P1 F6 88.9(4) yes . . .
F2 P1 F3 88.6(4) yes . . .
F2 P1 F4 88.5(3) yes . . .
F2 P1 F5 179.0(5) yes . . .
F2 P1 F6 88.0(3) yes . . .
F3 P1 F4 91.0(4) yes . . .
F3 P1 F5 91.6(4) yes . . .
F3 P1 F6 176.3(5) yes . . .
F4 P1 F5 92.5(4) yes . . .
F4 P1 F6 90.3(4) yes . . .
F5 P1 F6 91.8(4) yes . . .
C25 O1 C26 115.7(4) yes . . .
C27 O2 C28 110.7(4) yes . . .
C29 O3 C30 112.0(4) yes . . .
C31 O4 C32 115.7(4) yes . . .
C37 O5 C38 115.4(4) yes . . .
C39 O6 C40 111.6(5) yes . . .
C41 O7 C42 113.3(4) yes . . .
C20 O8 C43 116.2(4) yes . . .
C8 N1 C9 108.8(3) yes . . .
C1 C2 C3 121.2(5) yes . . .
C1 C2 C7 120.9(4) yes . . .
C3 C2 C7 117.9(5) yes . . .
C2 C3 C4 121.7(5) yes . . .
C3 C4 C5 119.2(4) yes . . .
C4 C5 C6 120.0(5) yes . . .
C4 C5 C8 119.7(4) yes . . .
C6 C5 C8 120.2(4) yes . . .
C5 C6 C7 120.2(5) yes . . .
C2 C7 C6 120.9(4) yes . . .
N1 C8 C5 111.4(4) yes . . .
N1 C9 C10 111.6(4) yes . . .
Fe1 C10 C9 123.0(3) yes . . .
Fe1 C10 C11 69.9(3) yes . . .
Fe1 C10 C14 70.2(3) yes . . .
C9 C10 C11 127.3(4) yes . . .
C9 C10 C14 124.6(4) yes . . .
C11 C10 C14 108.1(4) yes . . .
Fe1 C11 C10 68.7(3) yes . . .
Fe1 C11 C12 70.5(3) yes . . .
C10 C11 C12 108.5(4) yes . . .
Fe1 C12 C11 69.0(3) yes . . .
Fe1 C12 C13 68.8(3) yes . . .
C11 C12 C13 107.7(4) yes . . .
Fe1 C13 C12 70.2(3) yes . . .
Fe1 C13 C14 69.8(3) yes . . .
C12 C13 C14 109.0(5) yes . . .
Fe1 C14 C10 68.2(3) yes . . .
Fe1 C14 C13 69.2(3) yes . . .
C10 C14 C13 106.7(4) yes . . .
Fe1 C15 C16 69.7(3) yes . . .
Fe1 C15 C19 70.1(3) yes . . .
C16 C15 C19 108.1(5) yes . . .
Fe1 C16 C15 69.8(3) yes . . .
Fe1 C16 C17 69.5(3) yes . . .
C15 C16 C17 108.3(5) yes . . .
Fe1 C17 C16 68.9(3) yes . . .
Fe1 C17 C18 70.1(3) yes . . .
C16 C17 C18 107.3(5) yes . . .
Fe1 C18 C17 69.2(3) yes . . .
Fe1 C18 C19 69.2(3) yes . . .
C17 C18 C19 107.2(5) yes . . .
Fe1 C19 C15 69.5(3) yes . . .
Fe1 C19 C18 69.9(3) yes . . .
C15 C19 C18 109.2(5) yes . . .
O8 C20 C21 123.2(4) yes . . .
O8 C20 C25 116.2(4) yes . . .
C21 C20 C25 120.6(5) yes . . .
C20 C21 C22 117.9(5) yes . . .
C21 C22 C23 122.1(6) yes . . .
C22 C23 C24 118.8(5) yes . . .
C23 C24 C25 120.1(5) yes . . .
O1 C25 C20 115.1(5) yes . . .
O1 C25 C24 124.5(5) yes . . .
C20 C25 C24 120.4(5) yes . . .
O1 C26 C27 106.4(4) yes . . .
O2 C27 C26 107.6(4) yes . . .
O2 C28 C29 107.7(4) yes . . .
O3 C29 C28 108.8(4) yes . . .
O3 C30 C31 112.3(4) yes . . .
O4 C31 C30 105.2(4) yes . . .
O4 C32 C33 123.9(4) yes . . .
O4 C32 C37 114.5(5) yes . . .
C33 C32 C37 121.6(5) yes . . .
C32 C33 C34 118.5(5) yes . . .
C33 C34 C35 120.9(6) yes . . .
C34 C35 C36 120.4(5) yes . . .
C35 C36 C37 120.4(5) yes . . .
O5 C37 C32 116.2(5) yes . . .
O5 C37 C36 125.4(5) yes . . .
C32 C37 C36 118.3(5) yes . . .
O5 C38 C39 105.7(5) yes . . .
O6 C39 C38 106.0(5) yes . . .
O6 C40 C41 113.2(5) yes . . .
O7 C41 C40 111.5(5) yes . . .
O7 C42 C43 110.9(4) yes . . .
O8 C43 C42 107.5(4) yes . . .
C8 N1 H1A 109.140 no . . .
C8 N1 H1B 109.140 no . . .
C9 N1 H1A 110.113 no . . .
C9 N1 H1B 110.113 no . . .
H1A N1 H1B 109.488 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 109.443 no . . .
H1D C1 H1E 109.443 no . . .
C2 C3 H3 119.134 no . . .
C4 C3 H3 119.134 no . . .
C3 C4 H4 120.409 no . . .
C5 C4 H4 120.409 no . . .
C5 C6 H6 119.902 no . . .
C7 C6 H6 119.902 no . . .
C2 C7 H7 119.530 no . . .
C6 C7 H7 119.530 no . . .
N1 C8 H8A 108.632 no . . .
N1 C8 H8B 108.632 no . . .
C5 C8 H8A 109.315 no . . .
C5 C8 H8B 109.315 no . . .
H8A C8 H8B 109.495 no . . .
N1 C9 H9A 109.608 no . . .
N1 C9 H9B 109.608 no . . .
C10 C9 H9A 108.238 no . . .
C10 C9 H9B 108.237 no . . .
H9A C9 H9B 109.478 no . . .
Fe1 C11 H11 125.756 no . . .
C10 C11 H11 125.756 no . . .
C12 C11 H11 125.755 no . . .
Fe1 C12 H12 126.137 no . . .
C11 C12 H12 126.138 no . . .
C13 C12 H12 126.137 no . . .
Fe1 C13 H13 125.490 no . . .
C12 C13 H13 125.489 no . . .
C14 C13 H13 125.492 no . . .
Fe1 C14 H14 126.638 no . . .
C10 C14 H14 126.638 no . . .
C13 C14 H14 126.636 no . . .
Fe1 C15 H15 125.960 no . . .
C16 C15 H15 125.960 no . . .
C19 C15 H15 125.960 no . . .
Fe1 C16 H16 125.852 no . . .
C15 C16 H16 125.852 no . . .
C17 C16 H16 125.853 no . . .
Fe1 C17 H17 126.348 no . . .
C16 C17 H17 126.349 no . . .
C18 C17 H17 126.348 no . . .
Fe1 C18 H18 126.421 no . . .
C17 C18 H18 126.422 no . . .
C19 C18 H18 126.421 no . . .
Fe1 C19 H19 125.406 no . . .
C15 C19 H19 125.406 no . . .
C18 C19 H19 125.406 no . . .
C20 C21 H21 121.028 no . . .
C22 C21 H21 121.033 no . . .
C21 C22 H22 118.924 no . . .
C23 C22 H22 118.928 no . . .
C22 C23 H23 120.619 no . . .
C24 C23 H23 120.619 no . . .
C23 C24 H24 119.944 no . . .
C25 C24 H24 119.944 no . . .
O1 C26 H26A 107.736 no . . .
O1 C26 H26B 107.736 no . . .
C27 C26 H26A 112.759 no . . .
C27 C26 H26B 112.759 no . . .
H26A C26 H26B 109.161 no . . .
O2 C27 H27A 107.422 no . . .
O2 C27 H27B 107.422 no . . .
C26 C27 H27A 112.477 no . . .
C26 C27 H27B 112.478 no . . .
H27A C27 H27B 109.165 no . . .
O2 C28 H28A 108.013 no . . .
O2 C28 H28B 108.013 no . . .
C29 C28 H28A 111.813 no . . .
C29 C28 H28B 111.813 no . . .
H28A C28 H28B 109.311 no . . .
O3 C29 H29A 107.917 no . . .
O3 C29 H29B 107.917 no . . .
C28 C29 H29A 111.375 no . . .
C28 C29 H29B 111.376 no . . .
H29A C29 H29B 109.347 no . . .
O3 C30 H30A 106.589 no . . .
O3 C30 H30B 106.589 no . . .
C31 C30 H30A 110.920 no . . .
C31 C30 H30B 110.921 no . . .
H30A C30 H30B 109.277 no . . .
O4 C31 H31A 108.838 no . . .
O4 C31 H31B 108.838 no . . .
C30 C31 H31A 112.204 no . . .
C30 C31 H31B 112.204 no . . .
H31A C31 H31B 109.344 no . . .
C32 C33 H33 120.770 no . . .
C34 C33 H33 120.770 no . . .
C33 C34 H34 119.566 no . . .
C35 C34 H34 119.566 no . . .
C34 C35 H35 119.810 no . . .
C36 C35 H35 119.811 no . . .
C35 C36 H36 119.814 no . . .
C37 C36 H36 119.815 no . . .
O5 C38 H38A 108.249 no . . .
O5 C38 H38B 108.250 no . . .
C39 C38 H38A 112.574 no . . .
C39 C38 H38B 112.573 no . . .
H38A C38 H38B 109.244 no . . .
O6 C39 H39A 107.957 no . . .
O6 C39 H39B 107.956 no . . .
C38 C39 H39A 112.754 no . . .
C38 C39 H39B 112.755 no . . .
H39A C39 H39B 109.187 no . . .
O6 C40 H40A 105.280 no . . .
O6 C40 H40B 105.281 no . . .
C41 C40 H40A 111.805 no . . .
C41 C40 H40B 111.805 no . . .
H40A C40 H40B 109.003 no . . .
O7 C41 H41A 106.660 no . . .
O7 C41 H41B 106.658 no . . .
C40 C41 H41A 111.282 no . . .
C40 C41 H41B 111.279 no . . .
H41A C41 H41B 109.235 no . . .
O7 C42 H42A 106.837 no . . .
O7 C42 H42B 106.837 no . . .
C43 C42 H42A 111.407 no . . .
C43 C42 H42B 111.400 no . . .
H42A C42 H42B 109.244 no . . .
O8 C43 H43A 107.919 no . . .
O8 C43 H43B 107.913 no . . .
C42 C43 H43A 112.038 no . . .
C42 C43 H43B 112.031 no . . .
H43A C43 H43B 109.269 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 1.632(6) yes . .
As1 F2 1.613(5) yes . .
As1 F3 1.680(6) yes . .
As1 F4 1.652(6) yes . .
As1 F5 1.679(5) yes . .
As1 F6 1.615(6) yes . .
Fe1 C10 2.023(4) yes . .
Fe1 C11 2.039(5) yes . .
Fe1 C12 2.059(5) yes . .
Fe1 C13 2.041(5) yes . .
Fe1 C14 2.049(4) yes . .
Fe1 C15 2.047(6) yes . .
Fe1 C16 2.045(6) yes . .
Fe1 C17 2.053(6) yes . .
Fe1 C18 2.065(5) yes . .
Fe1 C19 2.055(5) yes . .
P1 F1 1.655(7) yes . .
P1 F2 1.694(6) yes . .
P1 F3 1.655(8) yes . .
P1 F4 1.629(7) yes . .
P1 F5 1.598(6) yes . .
P1 F6 1.642(7) yes . .
O1 C25 1.381(6) yes . .
O1 C26 1.431(6) yes . .
O2 C27 1.433(6) yes . .
O2 C28 1.436(6) yes . .
O3 C29 1.443(6) yes . .
O3 C30 1.440(6) yes . .
O4 C31 1.449(5) yes . .
O4 C32 1.386(6) yes . .
O5 C37 1.360(7) yes . .
O5 C38 1.442(6) yes . .
O6 C39 1.434(7) yes . .
O6 C40 1.379(8) yes . .
O7 C41 1.407(6) yes . .
O7 C42 1.434(6) yes . .
O8 C20 1.379(6) yes . .
O8 C43 1.438(5) yes . .
N1 C8 1.505(6) yes . .
N1 C9 1.522(6) yes . .
C1 C2 1.515(7) yes . .
C2 C3 1.396(6) yes . .
C2 C7 1.399(7) yes . .
C3 C4 1.397(7) yes . .
C4 C5 1.385(7) yes . .
C5 C6 1.396(6) yes . .
C5 C8 1.517(7) yes . .
C6 C7 1.385(7) yes . .
C9 C10 1.499(6) yes . .
C10 C11 1.437(6) yes . .
C10 C14 1.447(7) yes . .
C11 C12 1.420(7) yes . .
C12 C13 1.436(8) yes . .
C13 C14 1.434(7) yes . .
C15 C16 1.416(8) yes . .
C15 C19 1.417(8) yes . .
C16 C17 1.457(8) yes . .
C17 C18 1.435(8) yes . .
C18 C19 1.440(8) yes . .
C20 C21 1.413(8) yes . .
C20 C25 1.395(6) yes . .
C21 C22 1.397(8) yes . .
C22 C23 1.396(8) yes . .
C23 C24 1.409(8) yes . .
C24 C25 1.390(8) yes . .
C26 C27 1.523(8) yes . .
C28 C29 1.504(7) yes . .
C30 C31 1.511(7) yes . .
C32 C33 1.386(7) yes . .
C32 C37 1.398(7) yes . .
C33 C34 1.410(7) yes . .
C34 C35 1.380(8) yes . .
C35 C36 1.374(9) yes . .
C36 C37 1.421(8) yes . .
C38 C39 1.523(9) yes . .
C40 C41 1.482(8) yes . .
C42 C43 1.512(7) 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 . . . 3.063(5) 0.970 2.157 154.8 no
N1 H1A O3 . . . 2.963(5) 0.970 2.265 128.1 no
