#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:13:22 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/01/7700160.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_7700160
loop_
_publ_author_name
'Gonda, Ryu'
'Rzeznicka, Izabela I.'
'Kinoshita, Yuki'
'Uchida, Sayaka'
'Hori, Akiko'
_publ_section_title
;
 Guest encapsulations in non-porous crystals of fully fluorinated
 dinuclear metal complexes with the M₂O₂ core (M =
 Fe³⁺, Co²⁺, Ni²⁺).
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9062
_journal_page_last               9066
_journal_paper_doi               10.1039/c9dt01380f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C62 H10 F40 Fe2 O10'
_chemical_formula_sum            'C62 H10 F40 Fe2 O10'
_chemical_formula_weight         1786.40
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-04-01 deposited with the CCDC.    2019-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.836(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3286(12)
_cell_length_b                   10.8784(10)
_cell_length_c                   19.0990(14)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    103
_cell_measurement_theta_max      24.0925
_cell_measurement_theta_min      2.3610
_cell_volume                     2941.7(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33678
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.101
_diffrn_reflns_theta_max         24.101
_diffrn_reflns_theta_min         2.361
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         4669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0058P)²+7.6748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3925
_reflns_number_total             4669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01380f2.cif
_cod_data_source_block           RG171004_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700160--7700167.cif.
;
_cod_database_code               7700160
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.941
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
C11 C 0.0659(3) 0.8521(3) 0.76964(18) 0.0156(8) Uani 1 1 d . .
C12 C 0.0371(3) 0.8573(4) 0.8349(2) 0.0213(9) Uani 1 1 d . .
C13 C 0.0707(3) 0.9496(4) 0.88185(19) 0.0218(9) Uani 1 1 d . .
C14 C 0.1355(3) 1.0320(4) 0.86358(19) 0.0202(9) Uani 1 1 d . .
C15 C 0.1683(3) 1.0205(4) 0.79984(19) 0.0174(9) Uani 1 1 d . .
C10 C 0.1330(2) 0.9324(3) 0.75062(18) 0.0138(8) Uani 1 1 d . .
C9 C 0.1583(2) 0.9288(3) 0.67716(18) 0.0121(8) Uani 1 1 d . .
C8 C 0.2518(2) 0.9156(3) 0.66890(18) 0.0146(8) Uani 1 1 d . .
H8 H 0.297087 0.896039 0.709096 0.018 Uiso 1 1 calc R U
C7 C 0.2817(2) 0.9300(3) 0.60332(18) 0.0124(8) Uani 1 1 d . .
C6 C 0.3862(2) 0.9314(3) 0.60060(18) 0.0145(8) Uani 1 1 d . .
C1 C 0.4246(3) 0.8721(4) 0.54689(19) 0.0169(9) Uani 1 1 d . .
C2 C 0.5204(3) 0.8722(4) 0.5452(2) 0.0218(9) Uani 1 1 d . .
C3 C 0.5804(3) 0.9337(4) 0.5969(2) 0.0242(10) Uani 1 1 d . .
C4 C 0.5453(3) 0.9914(4) 0.6508(2) 0.0232(10) Uani 1 1 d . .
C5 C 0.4492(3) 0.9913(4) 0.6517(2) 0.0184(9) Uani 1 1 d . .
C26 C 0.0675(3) 0.5005(3) 0.60208(19) 0.0163(8) Uani 1 1 d . .
C27 C 0.0744(3) 0.3940(4) 0.64173(19) 0.0195(9) Uani 1 1 d . .
C28 C 0.1382(3) 0.3051(4) 0.6301(2) 0.0246(10) Uani 1 1 d . .
C29 C 0.1947(3) 0.3236(4) 0.5794(2) 0.0231(10) Uani 1 1 d . .
C30 C 0.1864(3) 0.4299(4) 0.53948(19) 0.0178(9) Uani 1 1 d . .
C25 C 0.1230(3) 0.5229(3) 0.54994(18) 0.0140(8) Uani 1 1 d . .
C24 C 0.1186(2) 0.6444(3) 0.51172(18) 0.0120(8) Uani 1 1 d . .
C23 C 0.1386(2) 0.6507(3) 0.44286(18) 0.0135(8) Uani 1 1 d . .
H23 H 0.154131 0.577229 0.420368 0.016 Uiso 1 1 calc R U
C22 C 0.1364(2) 0.7613(3) 0.40562(18) 0.0124(8) Uani 1 1 d . .
C21 C 0.1664(2) 0.7624(3) 0.33363(18) 0.0123(8) Uani 1 1 d . .
C16 C 0.1204(2) 0.8358(3) 0.27953(19) 0.0147(8) Uani 1 1 d . .
C17 C 0.1483(2) 0.8425(3) 0.21399(18) 0.0143(8) Uani 1 1 d . .
C18 C 0.2257(3) 0.7758(3) 0.20057(18) 0.0150(8) Uani 1 1 d . .
C19 C 0.2713(2) 0.7000(4) 0.2522(2) 0.0175(9) Uani 1 1 d . .
C20 C 0.2422(3) 0.6938(4) 0.31740(18) 0.0164(8) Uani 1 1 d . .
C31 C 0.1068(2) 1.1437(3) 0.43950(18) 0.0148(8) Uani 1 1 d . .
H31A H 0.174546 1.133770 0.455995 0.022 Uiso 1 1 calc R U
H31B H 0.090749 1.231304 0.437632 0.022 Uiso 1 1 calc R U
H31C H 0.090731 1.107806 0.392099 0.022 Uiso 1 1 calc R U
F6 F 0.02921(15) 0.7656(2) 0.72404(10) 0.0217(5) Uani 1 1 d . .
F7 F -0.02523(16) 0.7764(2) 0.85314(11) 0.0313(6) Uani 1 1 d . .
F8 F 0.03991(16) 0.9595(2) 0.94385(11) 0.0335(6) Uani 1 1 d . .
F9 F 0.16731(17) 1.1237(2) 0.90825(11) 0.0296(6) Uani 1 1 d . .
F10 F 0.23510(15) 1.0998(2) 0.78600(11) 0.0239(5) Uani 1 1 d . .
F1 F 0.36924(15) 0.8121(2) 0.49552(11) 0.0223(5) Uani 1 1 d . .
F2 F 0.55511(16) 0.8160(2) 0.49270(12) 0.0327(6) Uani 1 1 d . .
F3 F 0.67297(15) 0.9378(2) 0.59396(13) 0.0367(6) Uani 1 1 d . .
F4 F 0.60449(15) 1.0503(2) 0.70138(13) 0.0363(6) Uani 1 1 d . .
F5 F 0.41818(15) 1.0558(2) 0.70339(11) 0.0267(6) Uani 1 1 d . .
F16 F 0.00070(15) 0.5806(2) 0.61469(11) 0.0223(5) Uani 1 1 d . .
F17 F 0.01930(16) 0.3764(2) 0.69132(11) 0.0301(6) Uani 1 1 d . .
F18 F 0.14559(19) 0.2029(2) 0.66875(13) 0.0406(7) Uani 1 1 d . .
F19 F 0.26048(17) 0.2394(2) 0.56989(13) 0.0350(6) Uani 1 1 d . .
F20 F 0.24589(15) 0.4417(2) 0.49248(11) 0.0236(5) Uani 1 1 d . .
F11 F 0.04339(14) 0.9001(2) 0.28885(10) 0.0204(5) Uani 1 1 d . .
F12 F 0.10023(15) 0.9099(2) 0.16219(11) 0.0253(5) Uani 1 1 d . .
F13 F 0.25503(15) 0.7861(2) 0.13807(11) 0.0247(5) Uani 1 1 d . .
F14 F 0.34438(15) 0.6311(2) 0.23831(11) 0.0275(6) Uani 1 1 d . .
F15 F 0.29080(15) 0.6205(2) 0.36608(11) 0.0276(6) Uani 1 1 d . .
Fe1 Fe 0.08556(3) 0.91576(5) 0.52376(2) 0.00846(13) Uani 1 1 d . .
O2 O 0.08896(16) 0.9417(2) 0.62784(12) 0.0113(5) Uani 1 1 d . .
O1 O 0.22779(16) 0.9431(2) 0.54461(12) 0.0130(5) Uani 1 1 d . .
O4 O 0.09630(16) 0.7351(2) 0.54750(12) 0.0132(6) Uani 1 1 d . .
O3 O 0.11045(16) 0.8642(2) 0.42719(12) 0.0125(5) Uani 1 1 d . .
O5 O 0.05435(15) 1.0823(2) 0.48750(11) 0.0095(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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
F6 C11 C12 118.6(3) . .
F6 C11 C10 119.5(3) . .
C12 C11 C10 121.9(4) . .
F7 C12 C11 120.9(4) . .
F7 C12 C13 119.3(3) . .
C11 C12 C13 119.7(4) . .
F8 C13 C14 120.2(4) . .
F8 C13 C12 120.4(4) . .
C14 C13 C12 119.4(3) . .
F9 C14 C13 120.0(3) . .
F9 C14 C15 120.0(4) . .
C13 C14 C15 120.1(4) . .
F10 C15 C14 117.7(3) . .
F10 C15 C10 120.5(3) . .
C14 C15 C10 121.7(4) . .
C15 C10 C11 117.0(3) . .
C15 C10 C9 122.6(3) . .
C11 C10 C9 120.2(3) . .
O2 C9 C8 126.2(3) . .
O2 C9 C10 114.7(3) . .
C8 C9 C10 119.1(3) . .
C9 C8 C7 121.9(3) . .
C9 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
O1 C7 C8 125.3(3) . .
O1 C7 C6 116.2(3) . .
C8 C7 C6 118.5(3) . .
C5 C6 C1 116.5(3) . .
C5 C6 C7 121.6(3) . .
C1 C6 C7 121.9(3) . .
F1 C1 C2 117.7(3) . .
F1 C1 C6 120.6(3) . .
C2 C1 C6 121.6(4) . .
F2 C2 C1 120.4(4) . .
F2 C2 C3 119.8(3) . .
C1 C2 C3 119.8(4) . .
F3 C3 C4 119.9(4) . .
F3 C3 C2 120.0(4) . .
C4 C3 C2 120.1(3) . .
F4 C4 C3 119.7(3) . .
F4 C4 C5 120.7(4) . .
C3 C4 C5 119.5(4) . .
F5 C5 C4 117.0(3) . .
F5 C5 C6 120.6(3) . .
C4 C5 C6 122.3(4) . .
F16 C26 C27 116.1(3) . .
F16 C26 C25 121.2(3) . .
C27 C26 C25 122.7(4) . .
F17 C27 C28 119.7(3) . .
F17 C27 C26 120.6(4) . .
C28 C27 C26 119.8(4) . .
F18 C28 C29 120.7(4) . .
F18 C28 C27 119.8(4) . .
C29 C28 C27 119.5(4) . .
F19 C29 C28 119.8(4) . .
F19 C29 C30 119.9(4) . .
C28 C29 C30 120.3(4) . .
F20 C30 C29 116.2(3) . .
F20 C30 C25 121.6(3) . .
C29 C30 C25 122.1(4) . .
C26 C25 C30 115.7(3) . .
C26 C25 C24 121.1(3) . .
C30 C25 C24 123.1(3) . .
O4 C24 C23 125.2(3) . .
O4 C24 C25 114.6(3) . .
C23 C24 C25 120.2(3) . .
C24 C23 C22 122.2(3) . .
C24 C23 H23 118.9 . .
C22 C23 H23 118.9 . .
O3 C22 C23 125.4(3) . .
O3 C22 C21 115.4(3) . .
C23 C22 C21 119.1(3) . .
C16 C21 C20 116.1(3) . .
C16 C21 C22 121.0(3) . .
C20 C21 C22 122.8(3) . .
F11 C16 C17 117.0(3) . .
F11 C16 C21 120.5(3) . .
C17 C16 C21 122.4(3) . .
F12 C17 C16 121.0(3) . .
F12 C17 C18 119.3(3) . .
C16 C17 C18 119.7(3) . .
F13 C18 C19 120.9(3) . .
F13 C18 C17 119.7(3) . .
C19 C18 C17 119.4(3) . .
F14 C19 C18 119.5(3) . .
F14 C19 C20 120.3(3) . .
C18 C19 C20 120.2(3) . .
F15 C20 C19 117.4(3) . .
F15 C20 C21 120.4(3) . .
C19 C20 C21 122.1(3) . .
O5 C31 H31A 109.5 . .
O5 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O5 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O5 Fe1 O5 77.31(10) . 3_576
O5 Fe1 O2 100.92(9) . .
O5 Fe1 O2 88.63(9) 3_576 .
O5 Fe1 O3 89.80(9) . .
O5 Fe1 O3 102.85(9) 3_576 .
O2 Fe1 O3 165.85(10) . .
O5 Fe1 O4 169.12(10) . .
O5 Fe1 O4 94.35(10) 3_576 .
O2 Fe1 O4 85.69(9) . .
O3 Fe1 O4 85.21(10) . .
O5 Fe1 O1 95.79(9) . .
O5 Fe1 O1 169.64(10) 3_576 .
O2 Fe1 O1 85.08(9) . .
O3 Fe1 O1 84.66(9) . .
O4 Fe1 O1 93.37(10) . .
C9 O2 Fe1 128.3(2) . .
C7 O1 Fe1 127.7(2) . .
C24 O4 Fe1 130.8(2) . .
C22 O3 Fe1 130.3(2) . .
C31 O5 Fe1 122.7(2) . .
C31 O5 Fe1 123.01(19) . 3_576
Fe1 O5 Fe1 102.69(10) . 3_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 F6 1.334(4) .
C11 C12 1.373(5) .
C11 C10 1.389(5) .
C12 F7 1.338(4) .
C12 C13 1.382(6) .
C13 F8 1.330(4) .
C13 C14 1.373(6) .
C14 F9 1.346(4) .
C14 C15 1.376(5) .
C15 F10 1.345(4) .
C15 C10 1.382(5) .
C10 C9 1.502(5) .
C9 O2 1.267(4) .
C9 C8 1.381(5) .
C8 C7 1.394(5) .
C8 H8 0.9500 .
C7 O1 1.268(4) .
C7 C6 1.506(5) .
C6 C5 1.386(5) .
C6 C1 1.395(5) .
C1 F1 1.334(4) .
C1 C2 1.377(5) .
C2 F2 1.334(4) .
C2 C3 1.379(6) .
C3 F3 1.337(4) .
C3 C4 1.365(6) .
C4 F4 1.347(4) .
C4 C5 1.379(5) .
C5 F5 1.342(4) .
C26 F16 1.343(4) .
C26 C27 1.380(5) .
C26 C25 1.388(5) .
C27 F17 1.337(4) .
C27 C28 1.372(6) .
C28 F18 1.330(4) .
C28 C29 1.369(6) .
C29 F19 1.346(4) .
C29 C30 1.380(5) .
C30 F20 1.336(4) .
C30 C25 1.395(5) .
C25 C24 1.507(5) .
C24 O4 1.269(4) .
C24 C23 1.390(5) .
C23 C22 1.396(5) .
C23 H23 0.9500 .
C22 O3 1.268(4) .
C22 C21 1.502(5) .
C21 C16 1.390(5) .
C21 C20 1.391(5) .
C16 F11 1.341(4) .
C16 C17 1.374(5) .
C17 F12 1.335(4) .
C17 C18 1.381(5) .
C18 F13 1.330(4) .
C18 C19 1.371(5) .
C19 F14 1.347(4) .
C19 C20 1.375(5) .
C20 F15 1.337(4) .
C31 O5 1.436(4) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
Fe1 O5 1.966(2) .
Fe1 O5 1.983(2) 3_576
Fe1 O2 2.001(2) .
Fe1 O3 2.011(2) .
Fe1 O4 2.017(2) .
Fe1 O1 2.037(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
F6 C11 C12 F7 1.0(5)
C10 C11 C12 F7 -177.6(3)
F6 C11 C12 C13 -177.0(3)
C10 C11 C12 C13 4.4(6)
F7 C12 C13 F8 -1.4(5)
C11 C12 C13 F8 176.6(3)
F7 C12 C13 C14 179.3(3)
C11 C12 C13 C14 -2.6(6)
F8 C13 C14 F9 -0.5(5)
C12 C13 C14 F9 178.7(3)
F8 C13 C14 C15 179.0(3)
C12 C13 C14 C15 -1.7(6)
F9 C14 C15 F10 2.8(5)
C13 C14 C15 F10 -176.8(3)
F9 C14 C15 C10 -175.8(3)
C13 C14 C15 C10 4.6(6)
F10 C15 C10 C11 178.5(3)
C14 C15 C10 C11 -2.9(5)
F10 C15 C10 C9 -7.0(5)
C14 C15 C10 C9 171.7(3)
F6 C11 C10 C15 179.8(3)
C12 C11 C10 C15 -1.6(5)
F6 C11 C10 C9 5.1(5)
C12 C11 C10 C9 -176.3(3)
C15 C10 C9 O2 -118.6(4)
C11 C10 C9 O2 55.8(5)
C15 C10 C9 C8 59.7(5)
C11 C10 C9 C8 -126.0(4)
O2 C9 C8 C7 7.9(6)
C10 C9 C8 C7 -170.1(3)
C9 C8 C7 O1 -7.9(6)
C9 C8 C7 C6 171.7(3)
O1 C7 C6 C5 139.4(4)
C8 C7 C6 C5 -40.1(5)
O1 C7 C6 C1 -40.9(5)
C8 C7 C6 C1 139.5(4)
C5 C6 C1 F1 180.0(3)
C7 C6 C1 F1 0.3(5)
C5 C6 C1 C2 0.6(5)
C7 C6 C1 C2 -179.1(3)
F1 C1 C2 F2 1.4(5)
C6 C1 C2 F2 -179.2(3)
F1 C1 C2 C3 179.6(3)
C6 C1 C2 C3 -1.0(6)
F2 C2 C3 F3 0.6(6)
C1 C2 C3 F3 -177.6(3)
F2 C2 C3 C4 -180.0(3)
C1 C2 C3 C4 1.8(6)
F3 C3 C4 F4 -1.2(6)
C2 C3 C4 F4 179.4(4)
F3 C3 C4 C5 177.2(4)
C2 C3 C4 C5 -2.3(6)
F4 C4 C5 F5 2.3(6)
C3 C4 C5 F5 -176.0(3)
F4 C4 C5 C6 -179.8(3)
C3 C4 C5 C6 1.9(6)
C1 C6 C5 F5 176.8(3)
C7 C6 C5 F5 -3.6(5)
C1 C6 C5 C4 -1.0(6)
C7 C6 C5 C4 178.7(4)
F16 C26 C27 F17 -2.5(5)
C25 C26 C27 F17 -179.9(3)
F16 C26 C27 C28 177.3(3)
C25 C26 C27 C28 0.0(5)
F17 C27 C28 F18 -0.8(5)
C26 C27 C28 F18 179.3(3)
F17 C27 C28 C29 -179.9(3)
C26 C27 C28 C29 0.3(5)
F18 C28 C29 F19 -2.1(5)
C27 C28 C29 F19 176.9(3)
F18 C28 C29 C30 179.9(3)
C27 C28 C29 C30 -1.0(5)
F19 C29 C30 F20 0.4(5)
C28 C29 C30 F20 178.3(3)
F19 C29 C30 C25 -176.4(3)
C28 C29 C30 C25 1.5(5)
F16 C26 C25 C30 -176.8(3)
C27 C26 C25 C30 0.5(5)
F16 C26 C25 C24 7.5(5)
C27 C26 C25 C24 -175.2(3)
F20 C30 C25 C26 -177.9(3)
C29 C30 C25 C26 -1.2(5)
F20 C30 C25 C24 -2.3(5)
C29 C30 C25 C24 174.4(3)
C26 C25 C24 O4 28.5(5)
C30 C25 C24 O4 -146.9(3)
C26 C25 C24 C23 -151.7(3)
C30 C25 C24 C23 33.0(5)
O4 C24 C23 C22 0.5(6)
C25 C24 C23 C22 -179.3(3)
C24 C23 C22 O3 -5.2(6)
C24 C23 C22 C21 175.1(3)
O3 C22 C21 C16 -37.1(5)
C23 C22 C21 C16 142.5(4)
O3 C22 C21 C20 141.2(4)
C23 C22 C21 C20 -39.2(5)
C20 C21 C16 F11 176.4(3)
C22 C21 C16 F11 -5.2(5)
C20 C21 C16 C17 -1.0(5)
C22 C21 C16 C17 177.4(3)
F11 C16 C17 F12 -0.3(5)
C21 C16 C17 F12 177.2(3)
F11 C16 C17 C18 -178.3(3)
C21 C16 C17 C18 -0.9(6)
F12 C17 C18 F13 4.7(5)
C16 C17 C18 F13 -177.3(3)
F12 C17 C18 C19 -175.6(3)
C16 C17 C18 C19 2.5(6)
F13 C18 C19 F14 -2.9(5)
C17 C18 C19 F14 177.4(3)
F13 C18 C19 C20 177.6(3)
C17 C18 C19 C20 -2.2(6)
F14 C19 C20 F15 1.9(5)
C18 C19 C20 F15 -178.5(3)
F14 C19 C20 C21 -179.3(3)
C18 C19 C20 C21 0.3(6)
C16 C21 C20 F15 180.0(3)
C22 C21 C20 F15 1.6(6)
C16 C21 C20 C19 1.3(6)
C22 C21 C20 C19 -177.1(3)
C8 C9 O2 Fe1 12.8(5)
C10 C9 O2 Fe1 -169.0(2)
C8 C7 O1 Fe1 -12.5(5)
C6 C7 O1 Fe1 168.0(2)
C23 C24 O4 Fe1 -2.6(5)
C25 C24 O4 Fe1 177.2(2)
C23 C22 O3 Fe1 11.8(5)
C21 C22 O3 Fe1 -168.5(2)
