#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:25:18 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560160.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_1560160
loop_
_publ_author_name
'Wang, Chi-Hsien'
'Chen, Kai-Jen'
'Wu, Tsung-Huan'
'Chang, Hung-Kai'
'Tsuchido, Yoshitaka'
'Sei, Yoshihisa'
'Chen, Pei-Lin'
'Horie, Masaki'
_publ_section_title
;
 Ring rotation of ferrocene in interlocked molecules in single crystals
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              3871
_journal_page_last               3875
_journal_paper_doi               10.1039/D0SC06876D
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C32 H40 F6 Fe N O6 P'
_chemical_formula_weight         735.47
_chemical_name_systematic
'[ferrocenylmethyl(methy) ammonium hexafluorophosphate][dibenzo[18]crown-6 ether]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-09-24 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.064(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.361(4)
_cell_length_b                   25.435(10)
_cell_length_c                   13.645(6)
_cell_measurement_reflns_used    1895
_cell_measurement_temperature    320(2)
_cell_measurement_theta_max      22.6576
_cell_measurement_theta_min      2.9114
_cell_volume                     3356(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      320(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28457
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         1.601
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.8243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lump
_exptl_crystal_F_000             1528
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, diethylether'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.184
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.3065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3736
_reflns_number_total             7082
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06876d3.cif
_cod_data_source_block           170933VT320
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1560152--1560177.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560160
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8701(16) 0.4936(3) 0.0643(7) 0.098(4) Uani 1 1 d . . . . .
H1 H 0.8878 0.5236 0.0257 0.118 Uiso 1 1 calc R U . . .
C2 C 0.9692(9) 0.4662(4) 0.1328(8) 0.100(3) Uani 1 1 d . . . . .
H2 H 1.0688 0.4704 0.1496 0.120 Uiso 1 1 calc R U . . .
C3 C 0.9025(16) 0.4273(3) 0.1762(6) 0.132(5) Uani 1 1 d . . . . .
H3 H 0.9447 0.3987 0.2254 0.158 Uiso 1 1 calc R U . . .
C4 C 0.7584(13) 0.4382(4) 0.1210(8) 0.104(4) Uani 1 1 d . . . . .
H4 H 0.6818 0.4189 0.1302 0.125 Uiso 1 1 calc R U . . .
C5 C 0.7444(13) 0.4784(4) 0.0552(7) 0.106(3) Uani 1 1 d . . . . .
H5 H 0.6571 0.4937 0.0088 0.127 Uiso 1 1 calc R U . . .
C6 C 0.7669(7) 0.56726(19) 0.2330(4) 0.0510(14) Uani 1 1 d . . . . .
C7 C 0.7454(8) 0.5258(2) 0.2943(4) 0.0603(16) Uani 1 1 d . . . . .
H7 H 0.6552 0.5122 0.2903 0.072 Uiso 1 1 calc R U . . .
C8 C 0.8712(10) 0.5075(2) 0.3600(5) 0.080(3) Uani 1 1 d . . . . .
H8 H 0.8861 0.4786 0.4104 0.096 Uiso 1 1 calc R U . . .
C9 C 0.9776(8) 0.5375(3) 0.3409(5) 0.075(2) Uani 1 1 d . . . . .
H9 H 1.0775 0.5327 0.3760 0.090 Uiso 1 1 calc R U . . .
C10 C 0.9130(7) 0.5740(2) 0.2628(5) 0.0591(15) Uani 1 1 d . . . . .
H10 H 0.9594 0.5998 0.2335 0.071 Uiso 1 1 calc R U . . .
C11 C 0.6619(7) 0.5971(2) 0.1466(4) 0.0594(16) Uani 1 1 d . . . . .
H11A H 0.5818 0.5748 0.1144 0.071 Uiso 1 1 calc R U . . .
H11B H 0.7004 0.6055 0.0934 0.071 Uiso 1 1 calc R U . . .
C12 C 0.5477(8) 0.6822(2) 0.0927(4) 0.073(2) Uani 1 1 d . . . . .
H12A H 0.6109 0.6904 0.0578 0.110 Uiso 1 1 calc R U . . .
H12B H 0.5206 0.7141 0.1177 0.110 Uiso 1 1 calc R U . . .
H12C H 0.4674 0.6652 0.0443 0.110 Uiso 1 1 calc R U . . .
C13 C 0.3787(8) 0.5835(3) 0.3234(6) 0.0753(19) Uani 1 1 d . . . . .
H13A H 0.3259 0.6118 0.3386 0.090 Uiso 1 1 calc R U . . .
H13B H 0.3716 0.5528 0.3632 0.090 Uiso 1 1 calc R U . . .
C14 C 0.3239(8) 0.5715(2) 0.2091(5) 0.077(2) Uani 1 1 d . . . . .
H14A H 0.3796 0.5442 0.1944 0.092 Uiso 1 1 calc R U . . .
H14B H 0.2298 0.5586 0.1890 0.092 Uiso 1 1 calc R U . . .
C15 C 0.2107(7) 0.6502(2) 0.1294(4) 0.0537(14) Uani 1 1 d . . . . .
C16 C 0.0823(7) 0.6335(2) 0.0674(4) 0.0641(16) Uani 1 1 d . . . . .
H16 H 0.0697 0.5996 0.0400 0.077 Uiso 1 1 calc R U . . .
C17 C -0.0302(8) 0.6676(3) 0.0455(5) 0.076(2) Uani 1 1 d . . . . .
H17 H -0.1189 0.6565 0.0048 0.091 Uiso 1 1 calc R U . . .
C18 C -0.0080(9) 0.7172(3) 0.0846(5) 0.080(2) Uani 1 1 d . . . . .
H18 H -0.0822 0.7402 0.0694 0.096 Uiso 1 1 calc R U . . .
C19 C 0.1237(8) 0.7343(3) 0.1472(5) 0.0684(18) Uani 1 1 d . . . . .
H19 H 0.1371 0.7685 0.1727 0.082 Uiso 1 1 calc R U . . .
C20 C 0.2322(7) 0.7007(2) 0.1706(4) 0.0546(14) Uani 1 1 d . . . . .
C21 C 0.3944(9) 0.7662(2) 0.2692(6) 0.078(2) Uani 1 1 d . . . . .
H21A H 0.3330 0.7766 0.3052 0.093 Uiso 1 1 calc R U . . .
H21B H 0.3776 0.7892 0.2092 0.093 Uiso 1 1 calc R U . . .
C22 C 0.5368(8) 0.7716(2) 0.3397(5) 0.0667(18) Uani 1 1 d . . . . .
H22A H 0.5512 0.8066 0.3702 0.080 Uiso 1 1 calc R U . . .
H22B H 0.5561 0.7463 0.3963 0.080 Uiso 1 1 calc R U . . .
C23 C 0.7651(9) 0.7777(2) 0.3448(6) 0.078(2) Uani 1 1 d . . . . .
H23A H 0.7927 0.7624 0.4145 0.094 Uiso 1 1 calc R U . . .
H23B H 0.7722 0.8157 0.3520 0.094 Uiso 1 1 calc R U . . .
C24 C 0.8583(8) 0.7582(2) 0.2901(6) 0.0709(19) Uani 1 1 d . . . . .
H24A H 0.8225 0.7692 0.2172 0.085 Uiso 1 1 calc R U . . .
H24B H 0.9500 0.7731 0.3231 0.085 Uiso 1 1 calc R U . . .
C25 C 0.9632(6) 0.68363(18) 0.3896(4) 0.0474(12) Uani 1 1 d . . . . .
C26 C 1.1018(8) 0.6889(2) 0.4109(5) 0.0690(18) Uani 1 1 d . . . . .
H26 H 1.1308 0.7079 0.3643 0.083 Uiso 1 1 calc R U . . .
C27 C 1.2023(8) 0.6668(3) 0.5000(6) 0.079(2) Uani 1 1 d . . . . .
H27 H 1.2965 0.6703 0.5135 0.095 Uiso 1 1 calc R U . . .
C28 C 1.1519(9) 0.6394(3) 0.5665(5) 0.078(2) Uani 1 1 d . . . . .
H28 H 1.2147 0.6245 0.6271 0.094 Uiso 1 1 calc R U . . .
C29 C 1.0160(8) 0.6336(2) 0.5469(5) 0.0636(16) Uani 1 1 d . . . . .
H29 H 0.9877 0.6142 0.5933 0.076 Uiso 1 1 calc R U . . .
C30 C 0.9164(7) 0.65588(19) 0.4585(4) 0.0514(14) Uani 1 1 d . . . . .
C31 C 0.7274(8) 0.6181(2) 0.4944(4) 0.0664(18) Uani 1 1 d . . . . .
H31A H 0.7641 0.6297 0.5670 0.080 Uiso 1 1 calc R U . . .
H31B H 0.7585 0.5824 0.4911 0.080 Uiso 1 1 calc R U . . .
C32 C 0.5754(7) 0.6199(3) 0.4548(4) 0.0650(17) Uani 1 1 d . . . . .
H32A H 0.5418 0.5999 0.5014 0.078 Uiso 1 1 calc R U . . .
H32B H 0.5450 0.6560 0.4541 0.078 Uiso 1 1 calc R U . . .
F1 F 0.3585(8) 0.3431(3) 0.1491(5) 0.175(3) Uani 1 1 d . . . . .
F2 F 0.2741(10) 0.3822(4) 0.2475(9) 0.218(4) Uani 1 1 d . . . . .
F3 F 0.3183(14) 0.4242(4) 0.1261(6) 0.290(6) Uani 1 1 d . . . . .
F4 F 0.4314(14) 0.4396(3) 0.2894(7) 0.282(6) Uani 1 1 d . . . . .
F5 F 0.5343(10) 0.3866(4) 0.2028(12) 0.276(6) Uani 1 1 d . . . . .
F6 F 0.4659(11) 0.3578(3) 0.3137(5) 0.200(4) Uani 1 1 d . . . . .
Fe1 Fe 0.85463(9) 0.50048(2) 0.20714(5) 0.0471(3) Uani 1 1 d . . . . .
N1 N 0.6161(5) 0.64684(16) 0.1824(3) 0.0504(11) Uani 1 1 d . . . . .
H1A H 0.5575 0.6393 0.2148 0.061 Uiso 1 1 calc R U . . .
H1B H 0.6890 0.6630 0.2283 0.061 Uiso 1 1 calc R U . . .
O1 O 0.5189(5) 0.59862(17) 0.3516(3) 0.0640(11) Uani 1 1 d . . . . .
O2 O 0.3257(5) 0.61688(14) 0.1494(3) 0.0619(11) Uani 1 1 d . . . . .
O3 O 0.3660(5) 0.71325(15) 0.2342(3) 0.0710(13) Uani 1 1 d . . . . .
O4 O 0.6273(5) 0.76330(16) 0.2852(3) 0.0656(12) Uani 1 1 d . . . . .
O5 O 0.8659(4) 0.70240(13) 0.2961(3) 0.0570(10) Uani 1 1 d . . . . .
O6 O 0.7760(5) 0.65217(14) 0.4306(3) 0.0555(10) Uani 1 1 d . . . . .
P1 P 0.3976(2) 0.39499(7) 0.21731(15) 0.0702(5) Uani 1 1 d . . . . .
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 113.7(9) . . ?
C2 C1 Fe1 70.8(4) . . ?
C5 C1 Fe1 72.4(5) . . ?
C2 C1 H1 123.1 . . ?
C5 C1 H1 123.1 . . ?
Fe1 C1 H1 123.1 . . ?
C1 C2 C3 106.8(9) . . ?
C1 C2 Fe1 71.2(5) . . ?
C3 C2 Fe1 68.7(4) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
Fe1 C2 H2 126.6 . . ?
C4 C3 C2 102.2(7) . . ?
C4 C3 Fe1 69.1(4) . . ?
C2 C3 Fe1 69.1(4) . . ?
C4 C3 H3 128.8 . . ?
C2 C3 H3 128.8 . . ?
Fe1 C3 H3 128.8 . . ?
C5 C4 C3 110.1(9) . . ?
C5 C4 Fe1 72.6(5) . . ?
C3 C4 Fe1 69.1(4) . . ?
C5 C4 H4 125.0 . . ?
C3 C4 H4 125.0 . . ?
Fe1 C4 H4 125.0 . . ?
C1 C5 C4 107.3(10) . . ?
C1 C5 Fe1 69.7(5) . . ?
C4 C5 Fe1 69.1(5) . . ?
C1 C5 H5 126.4 . . ?
C4 C5 H5 126.4 . . ?
Fe1 C5 H5 126.4 . . ?
C7 C6 C10 107.3(5) . . ?
C7 C6 C11 128.5(6) . . ?
C10 C6 C11 124.1(5) . . ?
C7 C6 Fe1 69.6(3) . . ?
C10 C6 Fe1 69.7(3) . . ?
C11 C6 Fe1 122.5(3) . . ?
C8 C7 C6 109.1(6) . . ?
C8 C7 Fe1 71.0(4) . . ?
C6 C7 Fe1 69.4(3) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
Fe1 C7 H7 125.5 . . ?
C7 C8 C9 108.1(6) . . ?
C7 C8 Fe1 69.5(3) . . ?
C9 C8 Fe1 69.5(3) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 125.9 . . ?
C10 C9 C8 107.7(7) . . ?
C10 C9 Fe1 69.4(3) . . ?
C8 C9 Fe1 69.2(4) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C9 C10 C6 107.8(6) . . ?
C9 C10 Fe1 70.6(3) . . ?
C6 C10 Fe1 68.9(3) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 126.1 . . ?
C6 C11 N1 113.5(4) . . ?
C6 C11 H11A 108.9 . . ?
N1 C11 H11A 108.9 . . ?
C6 C11 H11B 108.9 . . ?
N1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 108.0(6) . . ?
O1 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
O1 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
O2 C14 C13 110.9(5) . . ?
O2 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C20 121.3(6) . . ?
C16 C15 O2 120.1(5) . . ?
C20 C15 O2 118.5(6) . . ?
C15 C16 C17 119.5(6) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 118.8(7) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 121.5(7) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 119.6(7) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 O3 124.1(6) . . ?
C19 C20 C15 119.3(7) . . ?
O3 C20 C15 116.6(5) . . ?
O3 C21 C22 110.6(6) . . ?
O3 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
O4 C22 C21 110.3(5) . . ?
O4 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O4 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
O4 C23 C24 109.0(6) . . ?
O4 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
O4 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O5 C24 C23 109.5(5) . . ?
O5 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
O5 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 O5 121.4(5) . . ?
C26 C25 C30 120.0(5) . . ?
O5 C25 C30 118.5(5) . . ?
C25 C26 C27 122.9(6) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C28 C27 C26 115.5(7) . . ?
C28 C27 H27 122.2 . . ?
C26 C27 H27 122.2 . . ?
C29 C28 C27 122.6(7) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 C29 C30 121.6(6) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
O6 C30 C25 116.1(5) . . ?
O6 C30 C29 126.5(5) . . ?
C25 C30 C29 117.4(6) . . ?
O6 C31 C32 108.7(5) . . ?
O6 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O6 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O1 C32 C31 110.9(5) . . ?
O1 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
O1 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C4 Fe1 C3 41.9(4) . . ?
C4 Fe1 C2 67.8(4) . . ?
C3 Fe1 C2 42.2(4) . . ?
C4 Fe1 C6 127.3(4) . . ?
C3 Fe1 C6 167.8(5) . . ?
C2 Fe1 C6 146.8(4) . . ?
C4 Fe1 C7 109.3(3) . . ?
C3 Fe1 C7 130.7(4) . . ?
C2 Fe1 C7 172.0(4) . . ?
C6 Fe1 C7 41.0(2) . . ?
C4 Fe1 C1 64.0(4) . . ?
C3 Fe1 C1 66.8(3) . . ?
C2 Fe1 C1 38.0(4) . . ?
C6 Fe1 C1 116.0(3) . . ?
C7 Fe1 C1 148.4(4) . . ?
C4 Fe1 C10 164.6(5) . . ?
C3 Fe1 C10 150.5(5) . . ?
C2 Fe1 C10 115.9(4) . . ?
C6 Fe1 C10 41.4(2) . . ?
C7 Fe1 C10 68.9(3) . . ?
C1 Fe1 C10 108.9(3) . . ?
C4 Fe1 C8 120.6(3) . . ?
C3 Fe1 C8 111.1(3) . . ?
C2 Fe1 C8 134.8(4) . . ?
C6 Fe1 C8 68.0(2) . . ?
C7 Fe1 C8 39.5(3) . . ?
C1 Fe1 C8 171.2(5) . . ?
C10 Fe1 C8 68.4(3) . . ?
C4 Fe1 C9 154.8(4) . . ?
C3 Fe1 C9 119.5(4) . . ?
C2 Fe1 C9 111.0(3) . . ?
C6 Fe1 C9 68.3(3) . . ?
C7 Fe1 C9 68.2(3) . . ?
C1 Fe1 C9 131.5(5) . . ?
C10 Fe1 C9 40.0(2) . . ?
C8 Fe1 C9 41.3(3) . . ?
C4 Fe1 C5 38.3(4) . . ?
C3 Fe1 C5 67.9(4) . . ?
C2 Fe1 C5 65.7(4) . . ?
C6 Fe1 C5 106.6(3) . . ?
C7 Fe1 C5 117.1(4) . . ?
C1 Fe1 C5 37.9(4) . . ?
C10 Fe1 C5 127.9(4) . . ?
C8 Fe1 C5 150.3(5) . . ?
C9 Fe1 C5 166.1(4) . . ?
C12 N1 C11 111.0(4) . . ?
C12 N1 H1A 109.4 . . ?
C11 N1 H1A 109.4 . . ?
C12 N1 H1B 109.4 . . ?
C11 N1 H1B 109.4 . . ?
H1A N1 H1B 108.0 . . ?
C13 O1 C32 112.9(5) . . ?
C15 O2 C14 114.7(5) . . ?
C20 O3 C21 118.0(5) . . ?
C22 O4 C23 112.6(5) . . ?
C25 O5 C24 113.6(4) . . ?
C30 O6 C31 116.2(4) . . ?
F3 P1 F4 96.1(6) . . ?
F3 P1 F2 94.1(7) . . ?
F4 P1 F2 90.3(7) . . ?
F3 P1 F5 103.4(8) . . ?
F4 P1 F5 100.8(7) . . ?
F2 P1 F5 158.0(6) . . ?
F3 P1 F6 171.9(7) . . ?
F4 P1 F6 88.6(5) . . ?
F2 P1 F6 79.3(5) . . ?
F5 P1 F6 82.1(6) . . ?
F3 P1 F1 88.6(5) . . ?
F4 P1 F1 173.8(5) . . ?
F2 P1 F1 85.3(5) . . ?
F5 P1 F1 81.9(5) . . ?
F6 P1 F1 86.2(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.313(13) . ?
C1 C5 1.322(14) . ?
C1 Fe1 2.020(7) . ?
C1 H1 0.9800 . ?
C2 C3 1.450(14) . ?
C2 Fe1 2.016(7) . ?
C2 H2 0.9800 . ?
C3 C4 1.437(14) . ?
C3 Fe1 2.010(6) . ?
C3 H3 0.9800 . ?
C4 C5 1.332(13) . ?
C4 Fe1 2.010(7) . ?
C4 H4 0.9800 . ?
C5 Fe1 2.053(8) . ?
C5 H5 0.9800 . ?
C6 C7 1.412(7) . ?
C6 C10 1.430(8) . ?
C6 C11 1.492(8) . ?
C6 Fe1 2.017(5) . ?
C7 C8 1.371(10) . ?
C7 Fe1 2.019(5) . ?
C7 H7 0.9800 . ?
C8 C9 1.439(11) . ?
C8 Fe1 2.038(5) . ?
C8 H8 0.9800 . ?
C9 C10 1.390(9) . ?
C9 Fe1 2.042(6) . ?
C9 H9 0.9800 . ?
C10 Fe1 2.027(5) . ?
C10 H10 0.9800 . ?
C11 N1 1.494(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N1 1.479(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O1 1.415(8) . ?
C13 C14 1.487(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O2 1.416(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.363(9) . ?
C15 C20 1.387(8) . ?
C15 O2 1.407(7) . ?
C16 C17 1.397(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.355(9) . ?
C19 H19 0.9300 . ?
C20 O3 1.383(8) . ?
C21 O3 1.424(7) . ?
C21 C22 1.449(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O4 1.407(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O4 1.414(8) . ?
C23 C24 1.500(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O5 1.423(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.366(8) . ?
C25 O5 1.395(6) . ?
C25 C30 1.395(7) . ?
C26 C27 1.402(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.344(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(8) . ?
C29 H29 0.9300 . ?
C30 O6 1.368(7) . ?
C31 O6 1.440(6) . ?
C31 C32 1.470(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O1 1.423(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
F1 P1 1.581(7) . ?
F2 P1 1.513(7) . ?
F3 P1 1.428(6) . ?
F4 P1 1.460(6) . ?
F5 P1 1.515(8) . ?
F6 P1 1.567(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
