#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:30:46 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243145.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_7243145
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 As0.49 F6 Fe N O8 P0.51'
_chemical_formula_sum            'C43 H54 As0.49 F6 Fe N O8 P0.51'
_chemical_formula_weight         935.25
_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                86.955(6)
_cell_angle_beta                 77.616(4)
_cell_angle_gamma                88.875(6)
_cell_formula_units_Z            2
_cell_length_a                   10.204(2)
_cell_length_b                   11.089(3)
_cell_length_c                   19.442(4)
_cell_measurement_reflns_used    5979
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.09
_cell_volume                     2145.6(8)
_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  0.0316
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17468
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             973.64
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.610
_refine_diff_density_min         -1.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     246
_refine_ls_number_reflns         9403
_refine_ls_number_restraints     30
_refine_ls_R_factor_gt           0.1134
_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         0.3708
_reflns_number_gt                6248
_reflns_number_total             9403
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ce00457c2.cif
_cod_data_source_block           130909fkc260c-1
_cod_depositor_comments
'Adding full bibliography for 7243143--7243153.cif.'
_cod_original_cell_volume        2145.5(8)
_cod_database_code               7243145
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 -0.05649(10) 0.73701(9) 0.74498(5) 0.0264(5) Uiso 0.488(4) 2 d . . .
Fe1 Fe 0.31577(7) 0.36905(6) 0.93138(4) 0.0269(3) Uani 1.0 2 d . . .
P1 P -0.0558(11) 0.7360(10) 0.7440(6) 1.56(16) Uiso 0.512(4) 2 d . . .
F1 F 0.0913(4) 0.7862(4) 0.70582(18) 0.0429(9) Uiso 1.0 2 d . . .
F2 F 0.0115(4) 0.6297(4) 0.78464(19) 0.0500(10) Uiso 1.0 2 d . . .
F3 F -0.0583(4) 0.8222(3) 0.80879(17) 0.0425(9) Uiso 1.0 2 d . . .
F4 F -0.2028(4) 0.6854(3) 0.78320(17) 0.0390(8) Uiso 1.0 2 d . . .
F5 F -0.1247(4) 0.8433(4) 0.70502(19) 0.0509(10) Uiso 1.0 2 d . . .
F6 F -0.0544(4) 0.6502(4) 0.67932(19) 0.0475(9) Uiso 1.0 2 d . . .
O1 O 0.6446(4) 0.4273(4) 0.67485(18) 0.0297(8) Uani 1.0 2 d . . .
O2 O 0.4556(5) -0.0486(5) 0.8489(3) 0.0521(12) Uani 1.0 2 d . . .
O5 O 0.6844(4) 0.0981(4) 0.8511(2) 0.0378(9) Uani 1.0 2 d . . .
O8 O 0.2233(4) 0.0459(4) 0.8082(2) 0.0370(9) Uani 1.0 2 d . . .
O46 O 0.1908(4) 0.3812(4) 0.63266(18) 0.0297(8) Uani 1.0 2 d . . .
O47 O 0.4169(4) 0.5253(3) 0.64248(18) 0.0290(8) Uani 1.0 2 d . . .
O48 O 0.7678(4) 0.2942(4) 0.77978(18) 0.0290(8) Uani 1.0 2 d . . .
O49 O 0.1045(4) 0.1847(3) 0.70412(18) 0.0283(8) Uani 1.0 2 d . . .
N1 N 0.4073(4) 0.2685(4) 0.7116(2) 0.0225(9) Uani 1.0 2 d . . .
C1 C 0.3262(7) 0.1156(6) 0.4038(3) 0.0401(14) Uani 1.0 2 d . . .
C2 C 0.3670(6) 0.1277(5) 0.4725(3) 0.0301(11) Uani 1.0 2 d . . .
C3 C 0.3276(6) 0.0435(5) 0.5296(3) 0.0311(11) Uani 1.0 2 d . . .
C4 C 0.3657(6) 0.0557(5) 0.5931(3) 0.0298(11) Uani 1.0 2 d . . .
C5 C 0.4422(5) 0.1546(5) 0.6025(3) 0.0256(10) Uani 1.0 2 d . . .
C6 C 0.4823(6) 0.2395(5) 0.5466(3) 0.0307(11) Uani 1.0 2 d . . .
C7 C 0.4442(6) 0.2274(5) 0.4821(3) 0.0317(12) Uani 1.0 2 d . . .
C8 C 0.4822(5) 0.1677(5) 0.6723(3) 0.0266(11) Uani 1.0 2 d . . .
C9 C 0.4313(5) 0.2630(5) 0.7867(3) 0.0232(10) Uani 1.0 2 d . . .
C10 C 0.3758(5) 0.3724(5) 0.8245(3) 0.0234(10) Uani 1.0 2 d . . .
C11 C 0.2373(5) 0.4084(5) 0.8438(3) 0.0276(11) Uani 1.0 2 d . . .
C12 C 0.2293(6) 0.5117(5) 0.8853(3) 0.0323(12) Uani 1.0 2 d . . .
C13 C 0.3626(6) 0.5420(5) 0.8905(3) 0.0342(12) Uani 1.0 2 d . . .
C14 C 0.4554(6) 0.4551(5) 0.8529(3) 0.0297(11) Uani 1.0 2 d . . .
C15 C 0.3569(6) 0.1958(6) 0.9628(3) 0.0381(13) Uani 1.0 2 d . . .
C16 C 0.2156(7) 0.2227(6) 0.9843(4) 0.0421(14) Uani 1.0 2 d . . .
C17 C 0.1998(7) 0.3218(6) 1.0290(3) 0.0406(14) Uani 1.0 2 d . . .
C18 C 0.3300(7) 0.3591(6) 1.0356(4) 0.0413(14) Uani 1.0 2 d . . .
C19 C 0.4262(7) 0.2813(6) 0.9968(4) 0.0435(15) Uani 1.0 2 d . . .
C20 C 0.0705(6) 0.2013(5) 0.6396(3) 0.0296(11) Uani 1.0 2 d . . .
C21 C -0.0055(6) 0.1198(5) 0.6126(3) 0.0341(12) Uani 1.0 2 d . . .
C22 C -0.0335(7) 0.1452(6) 0.5454(4) 0.0418(14) Uani 1.0 2 d . . .
C23 C 0.0147(7) 0.2493(6) 0.5055(4) 0.0443(15) Uani 1.0 2 d . . .
C24 C 0.0906(6) 0.3325(5) 0.5341(3) 0.0357(13) Uani 1.0 2 d . . .
C25 C 0.1189(6) 0.3066(5) 0.5986(3) 0.0299(11) Uani 1.0 2 d . . .
C26 C 0.2190(6) 0.4999(5) 0.5996(3) 0.0324(12) Uani 1.0 2 d . . .
C27 C 0.2833(6) 0.5696(5) 0.6478(3) 0.0323(12) Uani 1.0 2 d . . .
C28 C 0.4849(5) 0.5904(5) 0.6857(3) 0.0256(10) Uani 1.0 2 d . . .
C29 C 0.6326(5) 0.5558(5) 0.6661(3) 0.0284(11) Uani 1.0 2 d . . .
C30 C 0.7835(6) 0.3904(5) 0.6670(3) 0.0322(12) Uani 1.0 2 d . . .
C31 C 0.8309(5) 0.3945(5) 0.7363(3) 0.0275(11) Uani 1.0 2 d . . .
C32 C 0.7939(5) 0.2825(5) 0.8469(3) 0.0280(11) Uani 1.0 2 d . . .
C33 C 0.8616(6) 0.3678(5) 0.8760(3) 0.0318(12) Uani 1.0 2 d . . .
C34 C 0.8874(7) 0.3439(6) 0.9440(4) 0.0414(14) Uani 1.0 2 d . . .
C35 C 0.8425(7) 0.2371(6) 0.9806(4) 0.0448(15) Uani 1.0 2 d . . .
C36 C 0.7748(6) 0.1520(6) 0.9523(3) 0.0373(13) Uani 1.0 2 d . . .
C37 C 0.7486(6) 0.1750(5) 0.8857(3) 0.0309(12) Uani 1.0 2 d . . .
C38 C 0.6595(6) -0.0221(6) 0.8835(3) 0.0380(13) Uani 1.0 2 d . . .
C39 C 0.5933(7) -0.0905(7) 0.8360(4) 0.0487(16) Uani 1.0 2 d . . .
C40 C 0.3815(8) -0.1177(7) 0.8136(4) 0.0507(16) Uani 1.0 2 d . . .
C41 C 0.2376(7) -0.0784(6) 0.8266(4) 0.0422(14) Uani 1.0 2 d . . .
C42 C 0.0868(6) 0.0847(5) 0.8168(3) 0.0348(12) Uani 1.0 2 d . . .
C43 C 0.0400(6) 0.0856(5) 0.7478(3) 0.0313(12) Uani 1.0 2 d . . .
H1A H 0.4391 0.3443 0.6871 0.0127 Uiso 1.0 2 calc R . .
H1B H 0.3127 0.2599 0.7122 0.0127 Uiso 1.0 2 calc R . .
H1C H 0.2300 0.1173 0.4113 0.0127 Uiso 1.0 2 calc R . .
H1D H 0.3625 0.1813 0.3716 0.0127 Uiso 1.0 2 calc R . .
H1E H 0.3597 0.0405 0.3843 0.0127 Uiso 1.0 2 calc R . .
H3 H 0.2750 -0.0217 0.5246 0.0127 Uiso 1.0 2 calc R . .
H4 H 0.3403 -0.0021 0.6297 0.0127 Uiso 1.0 2 calc R . .
H6 H 0.5346 0.3046 0.5521 0.0127 Uiso 1.0 2 calc R . .
H7 H 0.4700 0.2852 0.4455 0.0127 Uiso 1.0 2 calc R . .
H8A H 0.5774 0.1845 0.6641 0.0127 Uiso 1.0 2 calc R . .
H8B H 0.4629 0.0936 0.7012 0.0127 Uiso 1.0 2 calc R . .
H9A H 0.3876 0.1928 0.8132 0.0127 Uiso 1.0 2 calc R . .
H9B H 0.5267 0.2588 0.7857 0.0127 Uiso 1.0 2 calc R . .
H11 H 0.1615 0.3678 0.8316 0.0127 Uiso 1.0 2 calc R . .
H12 H 0.1468 0.5544 0.9067 0.0127 Uiso 1.0 2 calc R . .
H13 H 0.3867 0.6086 0.9165 0.0127 Uiso 1.0 2 calc R . .
H14 H 0.5530 0.4528 0.8478 0.0127 Uiso 1.0 2 calc R . .
H15 H 0.3980 0.1314 0.9325 0.0127 Uiso 1.0 2 calc R . .
H16 H 0.1429 0.1801 0.9703 0.0127 Uiso 1.0 2 calc R . .
H17 H 0.1143 0.3596 1.0505 0.0127 Uiso 1.0 2 calc R . .
H18 H 0.3489 0.4265 1.0625 0.0127 Uiso 1.0 2 calc R . .
H19 H 0.5236 0.2862 0.9918 0.0127 Uiso 1.0 2 calc R . .
H21 H -0.0373 0.0496 0.6386 0.0127 Uiso 1.0 2 calc R . .
H22 H -0.0849 0.0915 0.5273 0.0127 Uiso 1.0 2 calc R . .
H23 H -0.0025 0.2644 0.4607 0.0127 Uiso 1.0 2 calc R . .
H24 H 0.1205 0.4040 0.5089 0.0127 Uiso 1.0 2 calc R . .
H26A H 0.2784 0.4914 0.5539 0.0127 Uiso 1.0 2 calc R . .
H26B H 0.1351 0.5368 0.5931 0.0127 Uiso 1.0 2 calc R . .
H27A H 0.2369 0.5585 0.6967 0.0127 Uiso 1.0 2 calc R . .
H27B H 0.2885 0.6552 0.6345 0.0127 Uiso 1.0 2 calc R . .
H28A H 0.4695 0.6758 0.6766 0.0127 Uiso 1.0 2 calc R . .
H28B H 0.4447 0.5682 0.7345 0.0127 Uiso 1.0 2 calc R . .
H29A H 0.6844 0.5910 0.6962 0.0127 Uiso 1.0 2 calc R . .
H29B H 0.6724 0.5781 0.6172 0.0127 Uiso 1.0 2 calc R . .
H30A H 0.7897 0.3093 0.6501 0.0127 Uiso 1.0 2 calc R . .
H30B H 0.8348 0.4447 0.6308 0.0127 Uiso 1.0 2 calc R . .
H31A H 0.8032 0.4676 0.7609 0.0127 Uiso 1.0 2 calc R . .
H31B H 0.9273 0.3843 0.7304 0.0127 Uiso 1.0 2 calc R . .
H33 H 0.8896 0.4397 0.8508 0.0127 Uiso 1.0 2 calc R . .
H34 H 0.9339 0.3993 0.9639 0.0127 Uiso 1.0 2 calc R . .
H35 H 0.8583 0.2219 1.0257 0.0127 Uiso 1.0 2 calc R . .
H36 H 0.7471 0.0801 0.9777 0.0127 Uiso 1.0 2 calc R . .
H38A H 0.7445 -0.0587 0.8881 0.0127 Uiso 1.0 2 calc R . .
H38B H 0.6020 -0.0158 0.9299 0.0127 Uiso 1.0 2 calc R . .
H39A H 0.5946 -0.1769 0.8469 0.0127 Uiso 1.0 2 calc R . .
H39B H 0.6344 -0.0741 0.7867 0.0127 Uiso 1.0 2 calc R . .
H40A H 0.4251 -0.1089 0.7641 0.0127 Uiso 1.0 2 calc R . .
H40B H 0.3917 -0.2006 0.8304 0.0127 Uiso 1.0 2 calc R . .
H41A H 0.1948 -0.0899 0.8761 0.0127 Uiso 1.0 2 calc R . .
H41B H 0.1883 -0.1223 0.7986 0.0127 Uiso 1.0 2 calc R . .
H42A H 0.0347 0.0295 0.8522 0.0127 Uiso 1.0 2 calc R . .
H42B H 0.0823 0.1647 0.8352 0.0127 Uiso 1.0 2 calc R . .
H43A H -0.0561 0.0980 0.7542 0.0127 Uiso 1.0 2 calc R . .
H43B H 0.0653 0.0124 0.7228 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 90.24(19) yes . . .
F1 As1 F3 90.60(19) yes . . .
F1 As1 F4 178.82(19) yes . . .
F1 As1 F5 89.91(19) yes . . .
F1 As1 F6 89.23(19) yes . . .
F2 As1 F3 90.6(2) yes . . .
F2 As1 F4 89.16(19) yes . . .
F2 As1 F5 179.5(3) yes . . .
F2 As1 F6 89.6(2) yes . . .
F3 As1 F4 90.43(18) yes . . .
F3 As1 F5 89.9(2) yes . . .
F3 As1 F6 179.73(18) yes . . .
F4 As1 F5 90.68(19) yes . . .
F4 As1 F6 89.75(19) yes . . .
F5 As1 F6 89.9(2) yes . . .
C10 Fe1 C11 41.1(2) yes . . .
C10 Fe1 C12 69.0(2) yes . . .
C10 Fe1 C13 68.9(2) yes . . .
C10 Fe1 C14 41.2(3) yes . . .
C10 Fe1 C15 103.9(2) yes . . .
C10 Fe1 C16 119.9(3) yes . . .
C10 Fe1 C17 157.1(3) yes . . .
C10 Fe1 C18 158.9(3) yes . . .
C10 Fe1 C19 121.9(3) yes . . .
C11 Fe1 C12 40.7(3) yes . . .
C11 Fe1 C13 68.5(3) yes . . .
C11 Fe1 C14 69.3(3) yes . . .
C11 Fe1 C15 122.3(3) yes . . .
C11 Fe1 C16 107.4(3) yes . . .
C11 Fe1 C17 123.2(3) yes . . .
C11 Fe1 C18 159.2(3) yes . . .
C11 Fe1 C19 159.5(3) yes . . .
C12 Fe1 C13 40.8(3) yes . . .
C12 Fe1 C14 69.4(2) yes . . .
C12 Fe1 C15 160.5(3) yes . . .
C12 Fe1 C16 125.3(3) yes . . .
C12 Fe1 C17 110.2(3) yes . . .
C12 Fe1 C18 123.7(3) yes . . .
C12 Fe1 C19 157.6(3) yes . . .
C13 Fe1 C14 41.2(2) yes . . .
C13 Fe1 C15 155.4(3) yes . . .
C13 Fe1 C16 162.6(3) yes . . .
C13 Fe1 C17 126.4(3) yes . . .
C13 Fe1 C18 108.6(3) yes . . .
C13 Fe1 C19 121.0(3) yes . . .
C14 Fe1 C15 118.0(3) yes . . .
C14 Fe1 C16 154.9(3) yes . . .
C14 Fe1 C17 161.5(3) yes . . .
C14 Fe1 C18 123.0(3) yes . . .
C14 Fe1 C19 105.1(3) yes . . .
C15 Fe1 C16 41.3(3) yes . . .
C15 Fe1 C17 68.9(3) yes . . .
C15 Fe1 C18 69.2(3) yes . . .
C15 Fe1 C19 41.5(3) yes . . .
C16 Fe1 C17 40.6(3) yes . . .
C16 Fe1 C18 68.8(3) yes . . .
C16 Fe1 C19 68.8(3) yes . . .
C17 Fe1 C18 40.7(3) yes . . .
C17 Fe1 C19 67.9(3) yes . . .
C18 Fe1 C19 40.1(3) yes . . .
F1 P1 F2 90.5(6) yes . . .
F1 P1 F3 90.1(6) yes . . .
F1 P1 F4 179.3(9) yes . . .
F1 P1 F5 90.1(6) yes . . .
F1 P1 F6 90.2(6) yes . . .
F2 P1 F3 89.8(6) yes . . .
F2 P1 F4 89.0(6) yes . . .
F2 P1 F5 178.7(8) yes . . .
F2 P1 F6 90.4(6) yes . . .
F3 P1 F4 89.4(5) yes . . .
F3 P1 F5 89.1(6) yes . . .
F3 P1 F6 179.6(8) yes . . .
F4 P1 F5 90.4(6) yes . . .
F4 P1 F6 90.3(6) yes . . .
F5 P1 F6 90.7(6) yes . . .
C29 O1 C30 111.1(4) yes . . .
C39 O2 C40 110.0(5) yes . . .
C37 O5 C38 115.9(5) yes . . .
C41 O8 C42 113.4(5) yes . . .
C25 O46 C26 115.2(4) yes . . .
C27 O47 C28 110.8(4) yes . . .
C31 O48 C32 115.5(4) yes . . .
C20 O49 C43 115.3(5) yes . . .
C8 N1 C9 109.3(4) yes . . .
C1 C2 C3 121.8(5) yes . . .
C1 C2 C7 120.1(5) yes . . .
C3 C2 C7 118.1(6) yes . . .
C2 C3 C4 121.3(5) yes . . .
C3 C4 C5 120.5(5) yes . . .
C4 C5 C6 119.2(5) yes . . .
C4 C5 C8 120.1(5) yes . . .
C6 C5 C8 120.7(5) yes . . .
C5 C6 C7 120.5(5) yes . . .
C2 C7 C6 120.3(5) yes . . .
N1 C8 C5 111.5(4) yes . . .
N1 C9 C10 111.1(4) yes . . .
Fe1 C10 C9 121.8(4) yes . . .
Fe1 C10 C11 70.2(3) yes . . .
Fe1 C10 C14 70.3(3) yes . . .
C9 C10 C11 127.1(5) yes . . .
C9 C10 C14 123.9(5) yes . . .
C11 C10 C14 108.8(5) yes . . .
Fe1 C11 C10 68.7(3) yes . . .
Fe1 C11 C12 69.6(4) yes . . .
C10 C11 C12 107.9(5) yes . . .
Fe1 C12 C11 69.7(3) yes . . .
Fe1 C12 C13 69.9(4) yes . . .
C11 C12 C13 108.2(5) yes . . .
Fe1 C13 C12 69.3(3) yes . . .
Fe1 C13 C14 69.3(3) yes . . .
C12 C13 C14 108.4(5) yes . . .
Fe1 C14 C10 68.5(3) yes . . .
Fe1 C14 C13 69.5(3) yes . . .
C10 C14 C13 106.6(5) yes . . .
Fe1 C15 C16 69.1(4) yes . . .
Fe1 C15 C19 69.9(4) yes . . .
C16 C15 C19 106.4(5) yes . . .
Fe1 C16 C15 69.6(4) yes . . .
Fe1 C16 C17 70.2(4) yes . . .
C15 C16 C17 108.4(6) yes . . .
Fe1 C17 C16 69.2(4) yes . . .
Fe1 C17 C18 69.7(4) yes . . .
C16 C17 C18 108.6(6) yes . . .
Fe1 C18 C17 69.6(4) yes . . .
Fe1 C18 C19 70.3(4) yes . . .
C17 C18 C19 108.0(6) yes . . .
Fe1 C19 C15 68.6(4) yes . . .
Fe1 C19 C18 69.6(4) yes . . .
C15 C19 C18 108.6(6) yes . . .
O49 C20 C21 123.8(5) yes . . .
O49 C20 C25 116.9(5) yes . . .
C21 C20 C25 119.2(5) yes . . .
C20 C21 C22 119.2(5) yes . . .
C21 C22 C23 121.0(7) yes . . .
C22 C23 C24 119.2(6) yes . . .
C23 C24 C25 119.4(6) yes . . .
O46 C25 C20 113.2(5) yes . . .
O46 C25 C24 124.9(5) yes . . .
C20 C25 C24 121.9(6) yes . . .
O46 C26 C27 106.9(5) yes . . .
O47 C27 C26 108.0(5) yes . . .
O47 C28 C29 107.4(4) yes . . .
O1 C29 C28 108.6(4) yes . . .
O1 C30 C31 111.8(4) yes . . .
O48 C31 C30 105.6(5) yes . . .
O48 C32 C33 124.4(5) yes . . .
O48 C32 C37 115.4(5) yes . . .
C33 C32 C37 120.2(5) yes . . .
C32 C33 C34 119.4(5) yes . . .
C33 C34 C35 119.0(6) yes . . .
C34 C35 C36 122.0(7) yes . . .
C35 C36 C37 119.3(6) yes . . .
O5 C37 C32 114.6(5) yes . . .
O5 C37 C36 125.3(5) yes . . .
C32 C37 C36 120.0(6) yes . . .
O5 C38 C39 106.7(5) yes . . .
O2 C39 C38 105.8(5) yes . . .
O2 C40 C41 111.7(6) yes . . .
O8 C41 C40 112.1(5) yes . . .
O8 C42 C43 111.5(5) yes . . .
O49 C43 C42 107.3(5) yes . . .
C8 N1 H1A 108.437 no . . .
C8 N1 H1B 108.437 no . . .
C9 N1 H1A 110.599 no . . .
C9 N1 H1B 110.598 no . . .
H1A N1 H1B 109.440 no . . .
C2 C1 H1C 109.500 no . . .
C2 C1 H1D 109.500 no . . .
C2 C1 H1E 109.500 no . . .
H1C C1 H1D 109.442 no . . .
H1C C1 H1E 109.442 no . . .
H1D C1 H1E 109.443 no . . .
C2 C3 H3 119.363 no . . .
C4 C3 H3 119.364 no . . .
C3 C4 H4 119.751 no . . .
C5 C4 H4 119.751 no . . .
C5 C6 H6 119.742 no . . .
C7 C6 H6 119.741 no . . .
C2 C7 H7 119.830 no . . .
C6 C7 H7 119.830 no . . .
N1 C8 H8A 108.319 no . . .
N1 C8 H8B 108.319 no . . .
C5 C8 H8A 109.611 no . . .
C5 C8 H8B 109.611 no . . .
H8A C8 H8B 109.479 no . . .
N1 C9 H9A 110.185 no . . .
N1 C9 H9B 110.185 no . . .
C10 C9 H9A 107.938 no . . .
C10 C9 H9B 107.938 no . . .
H9A C9 H9B 109.439 no . . .
Fe1 C11 H11 126.035 no . . .
C10 C11 H11 126.035 no . . .
C12 C11 H11 126.035 no . . .
Fe1 C12 H12 125.876 no . . .
C11 C12 H12 125.877 no . . .
C13 C12 H12 125.876 no . . .
Fe1 C13 H13 125.767 no . . .
C12 C13 H13 125.767 no . . .
C14 C13 H13 125.767 no . . .
Fe1 C14 H14 126.701 no . . .
C10 C14 H14 126.700 no . . .
C13 C14 H14 126.700 no . . .
Fe1 C15 H15 126.803 no . . .
C16 C15 H15 126.803 no . . .
C19 C15 H15 126.802 no . . .
Fe1 C16 H16 125.815 no . . .
C15 C16 H16 125.815 no . . .
C17 C16 H16 125.816 no . . .
Fe1 C17 H17 125.695 no . . .
C16 C17 H17 125.695 no . . .
C18 C17 H17 125.694 no . . .
Fe1 C18 H18 126.007 no . . .
C17 C18 H18 126.007 no . . .
C19 C18 H18 126.007 no . . .
Fe1 C19 H19 125.654 no . . .
C15 C19 H19 125.654 no . . .
C18 C19 H19 125.654 no . . .
C20 C21 H21 120.414 no . . .
C22 C21 H21 120.413 no . . .
C21 C22 H22 119.480 no . . .
C23 C22 H22 119.481 no . . .
C22 C23 H23 120.402 no . . .
C24 C23 H23 120.403 no . . .
C23 C24 H24 120.286 no . . .
C25 C24 H24 120.285 no . . .
O46 C26 H26A 108.341 no . . .
O46 C26 H26B 108.341 no . . .
C27 C26 H26A 111.901 no . . .
C27 C26 H26B 111.901 no . . .
H26A C26 H26B 109.332 no . . .
O47 C27 H27A 107.561 no . . .
O47 C27 H27B 107.560 no . . .
C26 C27 H27A 112.132 no . . .
C26 C27 H27B 112.133 no . . .
H27A C27 H27B 109.228 no . . .
O47 C28 H28A 107.509 no . . .
O47 C28 H28B 107.509 no . . .
C29 C28 H28A 112.511 no . . .
C29 C28 H28B 112.512 no . . .
H28A C28 H28B 109.171 no . . .
O1 C29 H29A 107.216 no . . .
O1 C29 H29B 107.216 no . . .
C28 C29 H29A 112.202 no . . .
C28 C29 H29B 112.202 no . . .
H29A C29 H29B 109.181 no . . .
O1 C30 H30A 106.388 no . . .
O1 C30 H30B 106.387 no . . .
C31 C30 H30A 111.382 no . . .
C31 C30 H30B 111.382 no . . .
H30A C30 H30B 109.201 no . . .
O48 C31 H31A 107.923 no . . .
O48 C31 H31B 107.923 no . . .
C30 C31 H31A 112.984 no . . .
C30 C31 H31B 112.984 no . . .
H31A C31 H31B 109.149 no . . .
C32 C33 H33 120.287 no . . .
C34 C33 H33 120.286 no . . .
C33 C34 H34 120.512 no . . .
C35 C34 H34 120.512 no . . .
C34 C35 H35 118.992 no . . .
C36 C35 H35 118.992 no . . .
C35 C36 H36 120.343 no . . .
C37 C36 H36 120.344 no . . .
O5 C38 H38A 108.715 no . . .
O5 C38 H38B 108.715 no . . .
C39 C38 H38A 111.613 no . . .
C39 C38 H38B 111.613 no . . .
H38A C38 H38B 109.387 no . . .
O2 C39 H39A 108.958 no . . .
O2 C39 H39B 108.957 no . . .
C38 C39 H39A 111.827 no . . .
C38 C39 H39B 111.827 no . . .
H39A C39 H39B 109.387 no . . .
O2 C40 H40A 105.745 no . . .
O2 C40 H40B 105.746 no . . .
C41 C40 H40A 112.147 no . . .
C41 C40 H40B 112.146 no . . .
H40A C40 H40B 109.007 no . . .
O8 C41 H41A 106.457 no . . .
O8 C41 H41B 106.457 no . . .
C40 C41 H41A 111.163 no . . .
C40 C41 H41B 111.163 no . . .
H41A C41 H41B 109.236 no . . .
O8 C42 H42A 106.302 no . . .
O8 C42 H42B 106.302 no . . .
C43 C42 H42A 111.657 no . . .
C43 C42 H42B 111.657 no . . .
H42A C42 H42B 109.153 no . . .
O49 C43 H43A 107.668 no . . .
O49 C43 H43B 107.668 no . . .
C42 C43 H43A 112.399 no . . .
C42 C43 H43B 112.398 no . . .
H43A C43 H43B 109.204 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 1.627(4) yes . .
As1 F2 1.610(4) yes . .
As1 F3 1.596(4) yes . .
As1 F4 1.619(4) yes . .
As1 F5 1.606(4) yes . .
As1 F6 1.635(4) yes . .
Fe1 C10 2.034(5) yes . .
Fe1 C11 2.055(6) yes . .
Fe1 C12 2.054(6) yes . .
Fe1 C13 2.061(6) yes . .
Fe1 C14 2.058(5) yes . .
Fe1 C15 2.049(6) yes . .
Fe1 C16 2.043(6) yes . .
Fe1 C17 2.056(6) yes . .
Fe1 C18 2.059(7) yes . .
Fe1 C19 2.067(7) yes . .
P1 F1 1.620(11) yes . .
P1 F2 1.609(12) yes . .
P1 F3 1.617(12) yes . .
P1 F4 1.626(11) yes . .
P1 F5 1.608(12) yes . .
P1 F6 1.614(12) yes . .
O1 C29 1.432(7) yes . .
O1 C30 1.446(7) yes . .
O2 C39 1.446(9) yes . .
O2 C40 1.390(10) yes . .
O5 C37 1.372(8) yes . .
O5 C38 1.446(7) yes . .
O8 C41 1.418(8) yes . .
O8 C42 1.428(7) yes . .
O46 C25 1.397(7) yes . .
O46 C26 1.441(7) yes . .
O47 C27 1.425(7) yes . .
O47 C28 1.430(7) yes . .
O48 C31 1.435(6) yes . .
O48 C32 1.386(7) yes . .
O49 C20 1.373(7) yes . .
O49 C43 1.432(6) yes . .
N1 C8 1.491(6) yes . .
N1 C9 1.529(7) yes . .
C1 C2 1.495(9) yes . .
C2 C3 1.407(7) yes . .
C2 C7 1.413(8) yes . .
C3 C4 1.386(9) yes . .
C4 C5 1.400(8) yes . .
C5 C6 1.398(7) yes . .
C5 C8 1.513(8) yes . .
C6 C7 1.403(9) yes . .
C9 C10 1.491(7) yes . .
C10 C11 1.436(7) yes . .
C10 C14 1.441(8) yes . .
C11 C12 1.428(8) yes . .
C12 C13 1.433(9) yes . .
C13 C14 1.451(8) yes . .
C15 C16 1.442(9) yes . .
C15 C19 1.458(10) yes . .
C16 C17 1.421(9) yes . .
C17 C18 1.432(10) yes . .
C18 C19 1.413(9) yes . .
C20 C21 1.396(9) yes . .
C20 C25 1.413(7) yes . .
C21 C22 1.409(9) yes . .
C22 C23 1.393(9) yes . .
C23 C24 1.424(10) yes . .
C24 C25 1.362(9) yes . .
C26 C27 1.505(9) yes . .
C28 C29 1.520(7) yes . .
C30 C31 1.530(8) yes . .
C32 C33 1.392(8) yes . .
C32 C37 1.408(7) yes . .
C33 C34 1.414(9) yes . .
C34 C35 1.383(9) yes . .
C35 C36 1.384(10) yes . .
C36 C37 1.387(9) yes . .
C38 C39 1.498(10) yes . .
C40 C41 1.495(10) yes . .
C42 C43 1.517(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 O1 . . . 2.961(6) 0.970 2.267 127.6 no
