#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:30:46 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243146.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_7243146
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 As0.67 F6 Fe N O8 P0.33'
_chemical_formula_sum            'C43 H54 As0.67 F6 Fe N O8 P0.33'
_chemical_formula_weight         943.16
_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                86.799(13)
_cell_angle_beta                 77.778(13)
_cell_angle_gamma                88.65(2)
_cell_formula_units_Z            2
_cell_length_a                   10.175(5)
_cell_length_b                   11.163(6)
_cell_length_c                   19.424(8)
_cell_measurement_reflns_used    6216
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     2152.7(18)
_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 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0306
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17134
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             980.12
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         3.080
_refine_diff_density_min         -1.960
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     246
_refine_ls_number_reflns         9351
_refine_ls_number_restraints     30
_refine_ls_R_factor_gt           0.1076
_refine_ls_shift/su_max          0.000
_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         0.3508
_reflns_number_gt                6274
_reflns_number_total             9351
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ce00457c2.cif
_cod_data_source_block           130910fkc260h-1
_cod_depositor_comments
'Adding full bibliography for 7243143--7243153.cif.'
_cod_original_cell_volume        2152.8(16)
_cod_database_code               7243146
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 0.4427(2) 0.23794(18) 0.24606(11) 0.0294(14) Uani 0.670(5) 2 d . . .
Fe1 Fe 0.81765(7) 0.87045(6) 0.43106(4) 0.0276(3) Uani 1.0 2 d . . .
P1 P 0.4471(10) 0.2374(9) 0.2431(5) 0.025(7) Uani 0.330(5) 2 d . . .
F1 F 0.4403(4) 0.3247(4) 0.31291(18) 0.0455(9) Uani 1.0 2 d . . .
F2 F 0.3723(4) 0.3489(4) 0.2046(2) 0.0510(10) Uani 1.0 2 d . . .
F3 F 0.2908(4) 0.1852(3) 0.28422(18) 0.0411(8) Uani 1.0 2 d . . .
F4 F 0.4458(4) 0.1498(4) 0.17670(19) 0.0471(9) Uani 1.0 2 d . . .
F5 F 0.5152(4) 0.1262(4) 0.2861(2) 0.0510(10) Uani 1.0 2 d . . .
F6 F 0.5973(4) 0.2896(3) 0.20575(18) 0.0436(9) Uani 1.0 2 d . . .
O1 O 0.6897(4) 0.8785(4) 0.13209(19) 0.0315(9) Uani 1.0 2 d . . .
O2 O 0.9168(4) 1.0228(4) 0.14179(19) 0.0300(8) Uani 1.0 2 d . . .
O3 O 1.1440(4) 0.9278(4) 0.17607(19) 0.0316(9) Uani 1.0 2 d . . .
O4 O 1.2691(4) 0.7959(4) 0.28084(19) 0.0319(9) Uani 1.0 2 d . . .
O5 O 1.1861(4) 0.6014(4) 0.3530(2) 0.0377(9) Uani 1.0 2 d . . .
O6 O 0.9573(5) 0.4542(4) 0.3507(3) 0.0483(11) Uani 1.0 2 d . . .
O7 O 0.7264(4) 0.5468(4) 0.3080(3) 0.0398(10) Uani 1.0 2 d . . .
O8 O 0.6039(4) 0.6853(4) 0.20459(19) 0.0292(8) Uani 1.0 2 d . . .
N1 N 0.9079(4) 0.7688(4) 0.2123(2) 0.0244(9) Uani 1.0 2 d . . .
C1 C 0.8293(7) 0.6181(6) -0.0972(4) 0.0414(14) Uani 1.0 2 d . . .
C2 C 0.8700(6) 0.6298(5) -0.0267(3) 0.0301(11) Uani 1.0 2 d . . .
C3 C 0.8297(6) 0.5460(5) 0.0299(3) 0.0319(12) Uani 1.0 2 d . . .
C4 C 0.8664(6) 0.5569(5) 0.0939(3) 0.0308(12) Uani 1.0 2 d . . .
C5 C 0.9450(6) 0.6543(5) 0.1029(3) 0.0283(11) Uani 1.0 2 d . . .
C6 C 0.9844(6) 0.7381(5) 0.0470(3) 0.0320(12) Uani 1.0 2 d . . .
C7 C 0.9455(6) 0.7270(5) -0.0173(3) 0.0342(12) Uani 1.0 2 d . . .
C8 C 0.9832(6) 0.6668(5) 0.1723(3) 0.0324(12) Uani 1.0 2 d . . .
C9 C 0.9321(5) 0.7635(5) 0.2858(3) 0.0258(10) Uani 1.0 2 d . . .
C10 C 0.8773(5) 0.8721(5) 0.3251(3) 0.0253(10) Uani 1.0 2 d . . .
C11 C 0.7384(6) 0.9070(5) 0.3442(3) 0.0279(11) Uani 1.0 2 d . . .
C12 C 0.7314(6) 1.0127(5) 0.3839(3) 0.0321(12) Uani 1.0 2 d . . .
C13 C 0.8670(6) 1.0402(5) 0.3898(3) 0.0348(12) Uani 1.0 2 d . . .
C14 C 0.9553(6) 0.9548(5) 0.3530(3) 0.0295(11) Uani 1.0 2 d . . .
C15 C 0.7189(7) 0.7232(6) 0.4847(4) 0.0403(14) Uani 1.0 2 d . . .
C16 C 0.7009(7) 0.8224(6) 0.5298(4) 0.0406(14) Uani 1.0 2 d . . .
C17 C 0.8308(7) 0.8629(6) 0.5361(4) 0.0403(14) Uani 1.0 2 d . . .
C18 C 0.9309(7) 0.7866(6) 0.4964(4) 0.0461(15) Uani 1.0 2 d . . .
C19 C 0.8604(7) 0.6997(6) 0.4650(4) 0.0405(14) Uani 1.0 2 d . . .
C20 C 0.5706(6) 0.7001(5) 0.1395(3) 0.0315(12) Uani 1.0 2 d . . .
C21 C 0.4927(6) 0.6188(6) 0.1125(3) 0.0368(13) Uani 1.0 2 d . . .
C22 C 0.4654(7) 0.6440(6) 0.0463(4) 0.0427(14) Uani 1.0 2 d . . .
C23 C 0.5124(7) 0.7475(6) 0.0062(4) 0.0414(14) Uani 1.0 2 d . . .
C24 C 0.5877(6) 0.8286(5) 0.0336(3) 0.0364(13) Uani 1.0 2 d . . .
C25 C 0.6169(6) 0.8039(5) 0.0998(3) 0.0327(12) Uani 1.0 2 d . . .
C26 C 0.7152(6) 0.9967(6) 0.0994(3) 0.0367(13) Uani 1.0 2 d . . .
C27 C 0.7819(6) 1.0672(5) 0.1469(3) 0.0356(13) Uani 1.0 2 d . . .
C28 C 0.9843(6) 1.0900(5) 0.1845(3) 0.0320(12) Uani 1.0 2 d . . .
C29 C 1.1299(6) 1.0540(5) 0.1664(3) 0.0331(12) Uani 1.0 2 d . . .
C30 C 1.2824(6) 0.8897(5) 0.1685(3) 0.0298(11) Uani 1.0 2 d . . .
C31 C 1.3309(6) 0.8963(5) 0.2362(3) 0.0286(11) Uani 1.0 2 d . . .
C32 C 1.2966(6) 0.7839(5) 0.3473(3) 0.0290(11) Uani 1.0 2 d . . .
C33 C 1.3649(6) 0.8692(5) 0.3761(3) 0.0344(12) Uani 1.0 2 d . . .
C34 C 1.3898(6) 0.8458(6) 0.4444(4) 0.0383(13) Uani 1.0 2 d . . .
C35 C 1.3465(7) 0.7401(6) 0.4824(4) 0.0442(15) Uani 1.0 2 d . . .
C36 C 1.2793(6) 0.6565(6) 0.4541(3) 0.0368(13) Uani 1.0 2 d . . .
C37 C 1.2529(6) 0.6783(5) 0.3856(3) 0.0324(12) Uani 1.0 2 d . . .
C38 C 1.1635(6) 0.4838(6) 0.3869(4) 0.0391(13) Uani 1.0 2 d . . .
C39 C 1.0940(7) 0.4115(6) 0.3407(4) 0.0425(14) Uani 1.0 2 d . . .
C40 C 0.8813(7) 0.3844(7) 0.3153(4) 0.0483(16) Uani 1.0 2 d . . .
C41 C 0.7393(7) 0.4243(6) 0.3291(4) 0.0432(14) Uani 1.0 2 d . . .
C42 C 0.5887(6) 0.5873(5) 0.3176(3) 0.0318(12) Uani 1.0 2 d . . .
C43 C 0.5406(6) 0.5855(5) 0.2492(3) 0.0339(12) Uani 1.0 2 d . . .
H1A H 0.9392 0.8451 0.1890 0.0127 Uiso 1.0 2 calc R . .
H1B H 0.8122 0.7619 0.2145 0.0127 Uiso 1.0 2 calc R . .
H1C H 0.9085 0.6136 -0.1340 0.0127 Uiso 1.0 2 calc R . .
H1D H 0.7777 0.5466 -0.0953 0.0127 Uiso 1.0 2 calc R . .
H1E H 0.7760 0.6867 -0.1068 0.0127 Uiso 1.0 2 calc R . .
H3 H 0.7771 0.4816 0.0242 0.0127 Uiso 1.0 2 calc R . .
H4 H 0.8391 0.5000 0.1307 0.0127 Uiso 1.0 2 calc R . .
H6 H 1.0373 0.8024 0.0523 0.0127 Uiso 1.0 2 calc R . .
H7 H 0.9704 0.7849 -0.0538 0.0127 Uiso 1.0 2 calc R . .
H8A H 1.0791 0.6814 0.1636 0.0127 Uiso 1.0 2 calc R . .
H8B H 0.9633 0.5921 0.2002 0.0127 Uiso 1.0 2 calc R . .
H9A H 0.8890 0.6926 0.3111 0.0127 Uiso 1.0 2 calc R . .
H9B H 1.0282 0.7579 0.2834 0.0127 Uiso 1.0 2 calc R . .
H11 H 0.6624 0.8664 0.3323 0.0127 Uiso 1.0 2 calc R . .
H12 H 0.6493 1.0563 0.4049 0.0127 Uiso 1.0 2 calc R . .
H13 H 0.8928 1.1061 0.4153 0.0127 Uiso 1.0 2 calc R . .
H14 H 1.0531 0.9515 0.3484 0.0127 Uiso 1.0 2 calc R . .
H15 H 0.6476 0.6787 0.4708 0.0127 Uiso 1.0 2 calc R . .
H16 H 0.6144 0.8591 0.5510 0.0127 Uiso 1.0 2 calc R . .
H17 H 0.8479 0.9308 0.5627 0.0127 Uiso 1.0 2 calc R . .
H18 H 1.0285 0.7920 0.4915 0.0127 Uiso 1.0 2 calc R . .
H19 H 0.9029 0.6362 0.4348 0.0127 Uiso 1.0 2 calc R . .
H21 H 0.4603 0.5494 0.1387 0.0127 Uiso 1.0 2 calc R . .
H22 H 0.4144 0.5904 0.0282 0.0127 Uiso 1.0 2 calc R . .
H23 H 0.4938 0.7625 -0.0384 0.0127 Uiso 1.0 2 calc R . .
H24 H 0.6183 0.8988 0.0077 0.0127 Uiso 1.0 2 calc R . .
H26A H 0.7726 0.9882 0.0531 0.0127 Uiso 1.0 2 calc R . .
H26B H 0.6297 1.0319 0.0939 0.0127 Uiso 1.0 2 calc R . .
H27A H 0.7363 1.0575 0.1960 0.0127 Uiso 1.0 2 calc R . .
H27B H 0.7873 1.1519 0.1327 0.0127 Uiso 1.0 2 calc R . .
H28A H 0.9709 1.1748 0.1738 0.0127 Uiso 1.0 2 calc R . .
H28B H 0.9442 1.0707 0.2337 0.0127 Uiso 1.0 2 calc R . .
H29A H 1.1810 1.0900 0.1966 0.0127 Uiso 1.0 2 calc R . .
H29B H 1.1701 1.0752 0.1175 0.0127 Uiso 1.0 2 calc R . .
H30A H 1.2882 0.8080 0.1534 0.0127 Uiso 1.0 2 calc R . .
H30B H 1.3349 0.9416 0.1316 0.0127 Uiso 1.0 2 calc R . .
H31A H 1.3026 0.9701 0.2595 0.0127 Uiso 1.0 2 calc R . .
H31B H 1.4279 0.8878 0.2290 0.0127 Uiso 1.0 2 calc R . .
H33 H 1.3934 0.9403 0.3506 0.0127 Uiso 1.0 2 calc R . .
H34 H 1.4355 0.9016 0.4640 0.0127 Uiso 1.0 2 calc R . .
H35 H 1.3630 0.7257 0.5274 0.0127 Uiso 1.0 2 calc R . .
H36 H 1.2511 0.5855 0.4798 0.0127 Uiso 1.0 2 calc R . .
H38A H 1.2503 0.4499 0.3912 0.0127 Uiso 1.0 2 calc R . .
H38B H 1.1086 0.4931 0.4337 0.0127 Uiso 1.0 2 calc R . .
H39A H 1.0918 0.3264 0.3539 0.0127 Uiso 1.0 2 calc R . .
H39B H 1.1344 0.4230 0.2909 0.0127 Uiso 1.0 2 calc R . .
H40A H 0.9216 0.3928 0.2653 0.0127 Uiso 1.0 2 calc R . .
H40B H 0.8896 0.3016 0.3319 0.0127 Uiso 1.0 2 calc R . .
H41A H 0.6995 0.4155 0.3791 0.0127 Uiso 1.0 2 calc R . .
H41B H 0.6882 0.3784 0.3031 0.0127 Uiso 1.0 2 calc R . .
H42A H 0.5361 0.5343 0.3539 0.0127 Uiso 1.0 2 calc R . .
H42B H 0.5850 0.6678 0.3344 0.0127 Uiso 1.0 2 calc R . .
H43A H 0.4439 0.5960 0.2563 0.0127 Uiso 1.0 2 calc R . .
H43B H 0.5672 0.5121 0.2251 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 89.9(3) yes . . .
F1 As1 F3 90.7(2) yes . . .
F1 As1 F4 179.5(2) yes . . .
F1 As1 F5 91.0(3) yes . . .
F1 As1 F6 90.5(2) yes . . .
F2 As1 F3 90.5(2) yes . . .
F2 As1 F4 89.8(3) yes . . .
F2 As1 F5 178.9(3) yes . . .
F2 As1 F6 89.5(2) yes . . .
F3 As1 F4 89.6(2) yes . . .
F3 As1 F5 90.2(2) yes . . .
F3 As1 F6 178.7(3) yes . . .
F4 As1 F5 89.4(3) yes . . .
F4 As1 F6 89.1(2) yes . . .
F5 As1 F6 89.8(2) yes . . .
C10 Fe1 C11 41.4(2) yes . . .
C10 Fe1 C12 69.0(2) yes . . .
C10 Fe1 C13 69.1(3) yes . . .
C10 Fe1 C14 41.3(3) yes . . .
C10 Fe1 C15 119.5(3) yes . . .
C10 Fe1 C16 156.8(3) yes . . .
C10 Fe1 C17 159.2(3) yes . . .
C10 Fe1 C18 121.5(3) yes . . .
C10 Fe1 C19 104.6(3) yes . . .
C11 Fe1 C12 41.1(3) yes . . .
C11 Fe1 C13 69.7(3) yes . . .
C11 Fe1 C14 69.7(3) yes . . .
C11 Fe1 C15 107.1(3) yes . . .
C11 Fe1 C16 123.0(3) yes . . .
C11 Fe1 C17 158.6(3) yes . . .
C11 Fe1 C18 159.6(3) yes . . .
C11 Fe1 C19 123.0(3) yes . . .
C12 Fe1 C13 41.3(3) yes . . .
C12 Fe1 C14 68.8(3) yes . . .
C12 Fe1 C15 126.2(3) yes . . .
C12 Fe1 C16 110.9(3) yes . . .
C12 Fe1 C17 123.2(3) yes . . .
C12 Fe1 C18 156.6(3) yes . . .
C12 Fe1 C19 161.7(3) yes . . .
C13 Fe1 C14 40.4(2) yes . . .
C13 Fe1 C15 164.1(3) yes . . .
C13 Fe1 C16 127.2(3) yes . . .
C13 Fe1 C17 108.0(3) yes . . .
C13 Fe1 C18 119.1(3) yes . . .
C13 Fe1 C19 154.1(3) yes . . .
C14 Fe1 C15 154.5(3) yes . . .
C14 Fe1 C16 161.7(3) yes . . .
C14 Fe1 C17 123.2(3) yes . . .
C14 Fe1 C18 104.4(3) yes . . .
C14 Fe1 C19 118.4(3) yes . . .
C15 Fe1 C16 40.5(3) yes . . .
C15 Fe1 C17 69.0(3) yes . . .
C15 Fe1 C18 69.4(3) yes . . .
C15 Fe1 C19 40.8(3) yes . . .
C16 Fe1 C17 40.6(3) yes . . .
C16 Fe1 C18 68.3(3) yes . . .
C16 Fe1 C19 67.9(3) yes . . .
C17 Fe1 C18 40.6(3) yes . . .
C17 Fe1 C19 68.6(3) yes . . .
C18 Fe1 C19 41.4(3) yes . . .
F1 P1 F2 88.4(5) yes . . .
F1 P1 F3 87.6(5) yes . . .
F1 P1 F4 177.0(7) yes . . .
F1 P1 F5 89.4(5) yes . . .
F1 P1 F6 90.7(6) yes . . .
F2 P1 F3 88.9(5) yes . . .
F2 P1 F4 91.3(6) yes . . .
F2 P1 F5 176.6(6) yes . . .
F2 P1 F6 91.3(5) yes . . .
F3 P1 F4 89.4(5) yes . . .
F3 P1 F5 88.4(5) yes . . .
F3 P1 F6 178.3(7) yes . . .
F4 P1 F5 90.8(5) yes . . .
F4 P1 F6 92.3(5) yes . . .
F5 P1 F6 91.4(5) yes . . .
C25 O1 C26 116.0(5) yes . . .
C27 O2 C28 110.1(4) yes . . .
C29 O3 C30 112.5(4) yes . . .
C31 O4 C32 116.2(5) yes . . .
C37 O5 C38 115.3(5) yes . . .
C39 O6 C40 111.2(5) yes . . .
C41 O7 C42 113.1(5) yes . . .
C20 O8 C43 115.5(5) yes . . .
C8 N1 C9 109.5(4) yes . . .
C1 C2 C3 121.5(5) yes . . .
C1 C2 C7 119.6(5) yes . . .
C3 C2 C7 118.9(6) yes . . .
C2 C3 C4 121.4(6) yes . . .
C3 C4 C5 119.6(5) yes . . .
C4 C5 C6 119.1(6) yes . . .
C4 C5 C8 119.6(5) yes . . .
C6 C5 C8 121.3(5) yes . . .
C5 C6 C7 120.8(6) yes . . .
C2 C7 C6 120.1(5) yes . . .
N1 C8 C5 112.2(5) yes . . .
N1 C9 C10 112.3(4) yes . . .
Fe1 C10 C9 123.3(4) yes . . .
Fe1 C10 C11 70.0(3) yes . . .
Fe1 C10 C14 70.0(3) yes . . .
C9 C10 C11 126.1(5) yes . . .
C9 C10 C14 125.2(5) yes . . .
C11 C10 C14 108.6(5) yes . . .
Fe1 C11 C10 68.6(3) yes . . .
Fe1 C11 C12 70.3(4) yes . . .
C10 C11 C12 107.3(5) yes . . .
Fe1 C12 C11 68.6(3) yes . . .
Fe1 C12 C13 68.9(4) yes . . .
C11 C12 C13 107.7(5) yes . . .
Fe1 C13 C12 69.8(4) yes . . .
Fe1 C13 C14 69.4(3) yes . . .
C12 C13 C14 108.1(5) yes . . .
Fe1 C14 C10 68.6(3) yes . . .
Fe1 C14 C13 70.2(3) yes . . .
C10 C14 C13 108.3(5) yes . . .
Fe1 C15 C16 70.5(4) yes . . .
Fe1 C15 C19 69.3(4) yes . . .
C16 C15 C19 107.1(6) yes . . .
Fe1 C16 C15 68.9(4) yes . . .
Fe1 C16 C17 69.3(4) yes . . .
C15 C16 C17 108.9(6) yes . . .
Fe1 C17 C16 70.1(4) yes . . .
Fe1 C17 C18 69.4(4) yes . . .
C16 C17 C18 108.0(6) yes . . .
Fe1 C18 C17 69.9(4) yes . . .
Fe1 C18 C19 68.8(4) yes . . .
C17 C18 C19 107.1(6) yes . . .
Fe1 C19 C15 69.9(4) yes . . .
Fe1 C19 C18 69.8(4) yes . . .
C15 C19 C18 108.9(6) yes . . .
O8 C20 C21 124.3(5) yes . . .
O8 C20 C25 116.0(5) yes . . .
C21 C20 C25 119.7(6) yes . . .
C20 C21 C22 118.9(6) yes . . .
C21 C22 C23 121.5(7) yes . . .
C22 C23 C24 119.3(6) yes . . .
C23 C24 C25 119.7(6) yes . . .
O1 C25 C20 114.8(5) yes . . .
O1 C25 C24 124.3(5) yes . . .
C20 C25 C24 120.9(6) yes . . .
O1 C26 C27 107.4(5) yes . . .
O2 C27 C26 108.6(5) yes . . .
O2 C28 C29 106.8(5) yes . . .
O3 C29 C28 110.2(5) yes . . .
O3 C30 C31 112.0(4) yes . . .
O4 C31 C30 105.2(5) yes . . .
O4 C32 C33 124.1(5) yes . . .
O4 C32 C37 115.4(5) yes . . .
C33 C32 C37 120.5(6) yes . . .
C32 C33 C34 119.0(5) yes . . .
C33 C34 C35 120.3(6) yes . . .
C34 C35 C36 120.6(7) yes . . .
C35 C36 C37 120.0(6) yes . . .
O5 C37 C32 115.8(5) yes . . .
O5 C37 C36 124.6(5) yes . . .
C32 C37 C36 119.6(6) yes . . .
O5 C38 C39 106.8(5) yes . . .
O6 C39 C38 107.1(5) yes . . .
O6 C40 C41 110.9(6) yes . . .
O7 C41 C40 111.6(5) yes . . .
O7 C42 C43 110.5(5) yes . . .
O8 C43 C42 106.7(5) yes . . .
C8 N1 H1A 109.909 no . . .
C8 N1 H1B 109.910 no . . .
C9 N1 H1A 108.994 no . . .
C9 N1 H1B 108.994 no . . .
H1A N1 H1B 109.490 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 109.443 no . . .
C2 C3 H3 119.296 no . . .
C4 C3 H3 119.296 no . . .
C3 C4 H4 120.186 no . . .
C5 C4 H4 120.185 no . . .
C5 C6 H6 119.577 no . . .
C7 C6 H6 119.577 no . . .
C2 C7 H7 119.931 no . . .
C6 C7 H7 119.931 no . . .
N1 C8 H8A 109.353 no . . .
N1 C8 H8B 109.353 no . . .
C5 C8 H8A 108.226 no . . .
C5 C8 H8B 108.226 no . . .
H8A C8 H8B 109.485 no . . .
N1 C9 H9A 108.636 no . . .
N1 C9 H9B 108.635 no . . .
C10 C9 H9A 108.887 no . . .
C10 C9 H9B 108.887 no . . .
H9A C9 H9B 109.499 no . . .
Fe1 C11 H11 126.366 no . . .
C10 C11 H11 126.365 no . . .
C12 C11 H11 126.366 no . . .
Fe1 C12 H12 126.119 no . . .
C11 C12 H12 126.118 no . . .
C13 C12 H12 126.118 no . . .
Fe1 C13 H13 125.952 no . . .
C12 C13 H13 125.952 no . . .
C14 C13 H13 125.951 no . . .
Fe1 C14 H14 125.828 no . . .
C10 C14 H14 125.828 no . . .
C13 C14 H14 125.827 no . . .
Fe1 C15 H15 126.432 no . . .
C16 C15 H15 126.431 no . . .
C19 C15 H15 126.432 no . . .
Fe1 C16 H16 125.526 no . . .
C15 C16 H16 125.526 no . . .
C17 C16 H16 125.526 no . . .
Fe1 C17 H17 125.999 no . . .
C16 C17 H17 125.999 no . . .
C18 C17 H17 125.999 no . . .
Fe1 C18 H18 126.455 no . . .
C17 C18 H18 126.455 no . . .
C19 C18 H18 126.454 no . . .
Fe1 C19 H19 125.564 no . . .
C15 C19 H19 125.563 no . . .
C18 C19 H19 125.564 no . . .
C20 C21 H21 120.538 no . . .
C22 C21 H21 120.539 no . . .
C21 C22 H22 119.228 no . . .
C23 C22 H22 119.228 no . . .
C22 C23 H23 120.331 no . . .
C24 C23 H23 120.331 no . . .
C23 C24 H24 120.166 no . . .
C25 C24 H24 120.166 no . . .
O1 C26 H26A 107.737 no . . .
O1 C26 H26B 107.737 no . . .
C27 C26 H26A 112.242 no . . .
C27 C26 H26B 112.242 no . . .
H26A C26 H26B 109.233 no . . .
O2 C27 H27A 107.340 no . . .
O2 C27 H27B 107.340 no . . .
C26 C27 H27A 112.084 no . . .
C26 C27 H27B 112.083 no . . .
H27A C27 H27B 109.211 no . . .
O2 C28 H28A 108.333 no . . .
O2 C28 H28B 108.333 no . . .
C29 C28 H28A 111.957 no . . .
C29 C28 H28B 111.957 no . . .
H28A C28 H28B 109.324 no . . .
O3 C29 H29A 106.936 no . . .
O3 C29 H29B 106.936 no . . .
C28 C29 H29A 111.663 no . . .
C28 C29 H29B 111.663 no . . .
H29A C29 H29B 109.222 no . . .
O3 C30 H30A 106.902 no . . .
O3 C30 H30B 106.902 no . . .
C31 C30 H30A 110.761 no . . .
C31 C30 H30B 110.761 no . . .
H30A C30 H30B 109.322 no . . .
O4 C31 H31A 108.996 no . . .
O4 C31 H31B 108.996 no . . .
C30 C31 H31A 112.087 no . . .
C30 C31 H31B 112.088 no . . .
H31A C31 H31B 109.368 no . . .
C32 C33 H33 120.511 no . . .
C34 C33 H33 120.511 no . . .
C33 C34 H34 119.837 no . . .
C35 C34 H34 119.837 no . . .
C34 C35 H35 119.701 no . . .
C36 C35 H35 119.701 no . . .
C35 C36 H36 119.993 no . . .
C37 C36 H36 119.993 no . . .
O5 C38 H38A 107.651 no . . .
O5 C38 H38B 107.651 no . . .
C39 C38 H38A 112.634 no . . .
C39 C38 H38B 112.634 no . . .
H38A C38 H38B 109.169 no . . .
O6 C39 H39A 107.561 no . . .
O6 C39 H39B 107.561 no . . .
C38 C39 H39A 112.582 no . . .
C38 C39 H39B 112.583 no . . .
H39A C39 H39B 109.167 no . . .
O6 C40 H40A 107.204 no . . .
O6 C40 H40B 107.204 no . . .
C41 C40 H40A 111.035 no . . .
C41 C40 H40B 111.035 no . . .
H40A C40 H40B 109.320 no . . .
O7 C41 H41A 107.192 no . . .
O7 C41 H41B 107.192 no . . .
C40 C41 H41A 110.691 no . . .
C40 C41 H41B 110.691 no . . .
H41A C41 H41B 109.352 no . . .
O7 C42 H42A 107.067 no . . .
O7 C42 H42B 107.067 no . . .
C43 C42 H42A 111.368 no . . .
C43 C42 H42B 111.368 no . . .
H42A C42 H42B 109.272 no . . .
O8 C43 H43A 108.399 no . . .
O8 C43 H43B 108.399 no . . .
C42 C43 H43A 111.951 no . . .
C42 C43 H43B 111.952 no . . .
H43A C43 H43B 109.331 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 1.658(5) yes . .
As1 F2 1.670(5) yes . .
As1 F3 1.672(4) yes . .
As1 F4 1.707(5) yes . .
As1 F5 1.672(5) yes . .
As1 F6 1.700(4) yes . .
Fe1 C10 2.018(5) yes . .
Fe1 C11 2.036(6) yes . .
Fe1 C12 2.060(6) yes . .
Fe1 C13 2.047(6) yes . .
Fe1 C14 2.037(5) yes . .
Fe1 C15 2.058(6) yes . .
Fe1 C16 2.080(6) yes . .
Fe1 C17 2.069(7) yes . .
Fe1 C18 2.062(8) yes . .
Fe1 C19 2.050(7) yes . .
P1 F1 1.703(11) yes . .
P1 F2 1.668(11) yes . .
P1 F3 1.721(10) yes . .
P1 F4 1.663(11) yes . .
P1 F5 1.676(11) yes . .
P1 F6 1.651(10) yes . .
O1 C25 1.386(8) yes . .
O1 C26 1.436(7) yes . .
O2 C27 1.434(7) yes . .
O2 C28 1.434(8) yes . .
O3 C29 1.419(7) yes . .
O3 C30 1.441(7) yes . .
O4 C31 1.448(6) yes . .
O4 C32 1.377(7) yes . .
O5 C37 1.368(8) yes . .
O5 C38 1.437(7) yes . .
O6 C39 1.437(8) yes . .
O6 C40 1.411(10) yes . .
O7 C41 1.417(8) yes . .
O7 C42 1.439(7) yes . .
O8 C20 1.377(7) yes . .
O8 C43 1.448(7) yes . .
N1 C8 1.514(7) yes . .
N1 C9 1.498(7) yes . .
C1 C2 1.526(9) yes . .
C2 C3 1.400(8) yes . .
C2 C7 1.386(9) yes . .
C3 C4 1.385(9) yes . .
C4 C5 1.405(8) yes . .
C5 C6 1.392(7) yes . .
C5 C8 1.495(9) yes . .
C6 C7 1.399(9) yes . .
C9 C10 1.502(7) yes . .
C10 C11 1.433(7) yes . .
C10 C14 1.432(8) yes . .
C11 C12 1.437(8) yes . .
C12 C13 1.450(9) yes . .
C13 C14 1.411(8) yes . .
C15 C16 1.434(9) yes . .
C15 C19 1.432(9) yes . .
C16 C17 1.439(10) yes . .
C17 C18 1.434(9) yes . .
C18 C19 1.453(10) yes . .
C20 C21 1.411(9) yes . .
C20 C25 1.389(8) yes . .
C21 C22 1.385(10) yes . .
C22 C23 1.393(9) yes . .
C23 C24 1.396(10) yes . .
C24 C25 1.392(9) yes . .
C26 C27 1.517(9) yes . .
C28 C29 1.499(8) yes . .
C30 C31 1.505(8) yes . .
C32 C33 1.398(9) yes . .
C32 C37 1.389(8) yes . .
C33 C34 1.413(9) yes . .
C34 C35 1.385(9) yes . .
C35 C36 1.374(10) yes . .
C36 C37 1.417(9) yes . .
C38 C39 1.528(10) yes . .
C40 C41 1.475(10) 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 H1A O3 . . . 2.961(6) 0.970 2.259 128.4 no
