#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:13:22 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/01/7700163.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_7700163
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, C8 H10'
_chemical_formula_sum            'C70 H20 F40 Fe2 O10'
_chemical_formula_weight         1892.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                93.903(5)
_cell_angle_beta                 108.901(5)
_cell_angle_gamma                95.072(5)
_cell_formula_units_Z            1
_cell_length_a                   10.4539(18)
_cell_length_b                   12.401(2)
_cell_length_c                   14.275(3)
_cell_measurement_reflns_used    221
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.1168
_cell_measurement_theta_min      1.6604
_cell_volume                     1734.7(6)
_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      100
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0454
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15360
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.358
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.73
_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    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         6003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0456
_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)+(0.0161P)²+2.3300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4213
_reflns_number_total             6003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01380f2.cif
_cod_data_source_block           180705a1_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_original_cell_volume        1734.8(5)
_cod_database_code               7700163
_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   0.910
_shelx_estimated_absorpt_t_max   0.947
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.8974(4) 0.8773(3) 0.5959(3) 0.0305(8) Uani 1 1 d . .
C2 C 0.9351(4) 0.9825(3) 0.6406(3) 0.0324(9) Uani 1 1 d . .
C3 C 0.9035(4) 1.0680(3) 0.5840(3) 0.0314(9) Uani 1 1 d . .
C4 C 0.8314(4) 1.0486(3) 0.4843(3) 0.0312(9) Uani 1 1 d . .
C5 C 0.7926(4) 0.9430(3) 0.4411(3) 0.0290(8) Uani 1 1 d . .
C6 C 0.8251(3) 0.8543(3) 0.4952(3) 0.0268(8) Uani 1 1 d . .
C7 C 0.7900(4) 0.7401(3) 0.4473(3) 0.0289(8) Uani 1 1 d . .
C8 C 0.6575(4) 0.7054(3) 0.3848(3) 0.0319(9) Uani 1 1 d . .
H8 H 0.594713 0.757596 0.367687 0.038 Uiso 1 1 calc R U
C9 C 0.6139(4) 0.5974(3) 0.3466(3) 0.0317(9) Uani 1 1 d . .
C10 C 0.4681(4) 0.5652(3) 0.2841(3) 0.0309(8) Uani 1 1 d . .
C11 C 0.3914(4) 0.4781(3) 0.3032(3) 0.0379(9) Uani 1 1 d . .
C12 C 0.2598(4) 0.4442(3) 0.2440(3) 0.0452(11) Uani 1 1 d . .
C13 C 0.2014(4) 0.4974(3) 0.1631(3) 0.0438(10) Uani 1 1 d . .
C14 C 0.2740(4) 0.5839(3) 0.1409(3) 0.0410(10) Uani 1 1 d . .
C15 C 0.4053(4) 0.6164(3) 0.2011(3) 0.0359(9) Uani 1 1 d . .
C16 C 0.9513(4) 0.7067(3) 0.1288(3) 0.0338(9) Uani 1 1 d . .
C17 C 0.9498(4) 0.7817(3) 0.0624(3) 0.0387(10) Uani 1 1 d . .
C18 C 0.8345(5) 0.7842(3) -0.0176(3) 0.0422(11) Uani 1 1 d . .
C19 C 0.7206(4) 0.7127(3) -0.0295(3) 0.0426(10) Uani 1 1 d . .
C20 C 0.7245(4) 0.6379(3) 0.0386(3) 0.0371(9) Uani 1 1 d . .
C21 C 0.8386(4) 0.6324(3) 0.1194(3) 0.0302(8) Uani 1 1 d . .
C22 C 0.8444(4) 0.5548(3) 0.1969(3) 0.0291(8) Uani 1 1 d . .
C23 C 0.7941(4) 0.4456(3) 0.1681(3) 0.0330(9) Uani 1 1 d . .
H23 H 0.748829 0.423110 0.099383 0.040 Uiso 1 1 calc R U
C24 C 0.8073(4) 0.3681(3) 0.2357(3) 0.0305(8) Uani 1 1 d . .
C25 C 0.7570(4) 0.2516(3) 0.1949(3) 0.0292(8) Uani 1 1 d . .
C26 C 0.6518(4) 0.1964(3) 0.2181(3) 0.0306(8) Uani 1 1 d . .
C27 C 0.6013(4) 0.0911(3) 0.1799(3) 0.0365(9) Uani 1 1 d . .
C28 C 0.6587(4) 0.0364(3) 0.1201(3) 0.0421(10) Uani 1 1 d . .
C29 C 0.7660(4) 0.0869(3) 0.0977(3) 0.0410(10) Uani 1 1 d . .
C30 C 0.8128(4) 0.1942(3) 0.1349(3) 0.0366(9) Uani 1 1 d . .
C31 C 0.8051(4) 0.3897(3) 0.5464(3) 0.0401(10) Uani 1 1 d . .
H31A H 0.723489 0.426925 0.535692 0.060 Uiso 1 1 calc R U
H31B H 0.836456 0.369943 0.614784 0.060 Uiso 1 1 calc R U
H31C H 0.783610 0.323651 0.499704 0.060 Uiso 1 1 calc R U
C32 C 0.5445(4) 0.9447(3) 0.5830(3) 0.0472(11) Uani 1 1 d . .
H32 H 0.575113 0.905550 0.639511 0.057 Uiso 1 1 calc R U
C33 C 0.4682(4) 0.8894(3) 0.4915(3) 0.0472(11) Uani 1 1 d . .
H33 H 0.446122 0.812815 0.486566 0.057 Uiso 1 1 calc R U
C34 C 0.4234(4) 0.9429(3) 0.4074(3) 0.0455(11) Uani 1 1 d . .
C35 C 0.3418(5) 0.8826(4) 0.3069(3) 0.0578(13) Uani 1 1 d . .
H35A H 0.403237 0.865954 0.270042 0.087 Uiso 1 1 calc R U
H35B H 0.275231 0.928177 0.269333 0.087 Uiso 1 1 calc R U
H35C H 0.294140 0.814767 0.316442 0.087 Uiso 1 1 calc R U
F1 F 0.9302(2) 0.79710(16) 0.65450(15) 0.0428(6) Uani 1 1 d . .
F2 F 1.0028(2) 1.00267(17) 0.73925(16) 0.0470(6) Uani 1 1 d . .
F3 F 0.9430(2) 1.17010(15) 0.62742(17) 0.0450(6) Uani 1 1 d . .
F4 F 0.8033(2) 1.13137(15) 0.42824(16) 0.0427(6) Uani 1 1 d . .
F5 F 0.7280(2) 0.92718(16) 0.34251(16) 0.0409(5) Uani 1 1 d . .
F6 F 0.4454(2) 0.42608(18) 0.38491(18) 0.0536(7) Uani 1 1 d . .
F7 F 0.1878(3) 0.3614(2) 0.2666(2) 0.0738(8) Uani 1 1 d . .
F8 F 0.0728(3) 0.4654(2) 0.1045(2) 0.0644(7) Uani 1 1 d . .
F9 F 0.2160(3) 0.6358(2) 0.06127(17) 0.0571(7) Uani 1 1 d . .
F10 F 0.4754(2) 0.69949(17) 0.17537(17) 0.0471(6) Uani 1 1 d . .
F11 F 1.0689(2) 0.70371(16) 0.20355(16) 0.0411(5) Uani 1 1 d . .
F12 F 1.0612(3) 0.85104(17) 0.07502(18) 0.0532(7) Uani 1 1 d . .
F13 F 0.8318(3) 0.85533(17) -0.08477(17) 0.0554(7) Uani 1 1 d . .
F14 F 0.6080(3) 0.7152(2) -0.10689(18) 0.0615(7) Uani 1 1 d . .
F15 F 0.6105(2) 0.57123(18) 0.02473(17) 0.0532(6) Uani 1 1 d . .
F16 F 0.5943(2) 0.24796(16) 0.27709(16) 0.0403(5) Uani 1 1 d . .
F17 F 0.4941(3) 0.04154(18) 0.19866(18) 0.0541(7) Uani 1 1 d . .
F18 F 0.6108(3) -0.06716(17) 0.08311(18) 0.0590(7) Uani 1 1 d . .
F19 F 0.8260(3) 0.03184(17) 0.04329(19) 0.0603(7) Uani 1 1 d . .
F20 F 0.9190(2) 0.24191(16) 0.11287(18) 0.0484(6) Uani 1 1 d . .
Fe1 Fe 0.89209(6) 0.53146(4) 0.40929(4) 0.02983(15) Uani 1 1 d . .
O1 O 0.8877(2) 0.68187(18) 0.46984(18) 0.0312(6) Uani 1 1 d . .
O2 O 0.6873(2) 0.51985(18) 0.36167(18) 0.0329(6) Uani 1 1 d . .
O3 O 0.8992(3) 0.59692(18) 0.28661(18) 0.0324(6) Uani 1 1 d . .
O4 O 0.8582(3) 0.38530(18) 0.32894(18) 0.0320(6) Uani 1 1 d . .
O5 O 0.9096(2) 0.46009(17) 0.53025(17) 0.0292(6) 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
F1 C1 C2 117.2(3) . .
F1 C1 C6 120.9(3) . .
C2 C1 C6 121.9(3) . .
F2 C2 C3 119.6(3) . .
F2 C2 C1 120.8(3) . .
C3 C2 C1 119.6(3) . .
F3 C3 C4 120.5(3) . .
F3 C3 C2 119.3(3) . .
C4 C3 C2 120.2(3) . .
F4 C4 C3 120.5(3) . .
F4 C4 C5 120.0(3) . .
C3 C4 C5 119.5(3) . .
F5 C5 C4 117.8(3) . .
F5 C5 C6 120.0(3) . .
C4 C5 C6 122.1(3) . .
C1 C6 C5 116.6(3) . .
C1 C6 C7 121.2(3) . .
C5 C6 C7 122.1(3) . .
O1 C7 C8 125.8(3) . .
O1 C7 C6 114.7(3) . .
C8 C7 C6 119.5(3) . .
C9 C8 C7 122.5(3) . .
C9 C8 H8 118.8 . .
C7 C8 H8 118.8 . .
O2 C9 C8 125.5(4) . .
O2 C9 C10 115.0(3) . .
C8 C9 C10 119.5(3) . .
C11 C10 C15 116.4(4) . .
C11 C10 C9 121.5(3) . .
C15 C10 C9 122.0(3) . .
F6 C11 C12 118.2(3) . .
F6 C11 C10 119.5(3) . .
C12 C11 C10 122.3(4) . .
F7 C12 C13 120.1(4) . .
F7 C12 C11 120.4(4) . .
C13 C12 C11 119.4(4) . .
F8 C13 C12 120.2(4) . .
F8 C13 C14 119.5(4) . .
C12 C13 C14 120.3(4) . .
F9 C14 C15 120.8(4) . .
F9 C14 C13 120.0(4) . .
C15 C14 C13 119.3(4) . .
F10 C15 C14 117.8(3) . .
F10 C15 C10 119.8(3) . .
C14 C15 C10 122.4(4) . .
F11 C16 C17 117.6(3) . .
F11 C16 C21 119.8(3) . .
C17 C16 C21 122.6(4) . .
F12 C17 C16 120.0(4) . .
F12 C17 C18 120.3(3) . .
C16 C17 C18 119.7(4) . .
F13 C18 C17 120.6(4) . .
F13 C18 C19 119.7(4) . .
C17 C18 C19 119.7(3) . .
F14 C19 C18 119.9(4) . .
F14 C19 C20 120.5(4) . .
C18 C19 C20 119.6(4) . .
F15 C20 C21 120.2(3) . .
F15 C20 C19 117.4(4) . .
C21 C20 C19 122.4(4) . .
C20 C21 C16 116.1(3) . .
C20 C21 C22 123.7(3) . .
C16 C21 C22 120.2(3) . .
O3 C22 C23 125.0(3) . .
O3 C22 C21 114.9(3) . .
C23 C22 C21 120.1(3) . .
C22 C23 C24 122.8(3) . .
C22 C23 H23 118.6 . .
C24 C23 H23 118.6 . .
O4 C24 C23 126.5(3) . .
O4 C24 C25 115.7(3) . .
C23 C24 C25 117.8(3) . .
C30 C25 C26 116.9(3) . .
C30 C25 C24 122.6(3) . .
C26 C25 C24 120.5(3) . .
F16 C26 C27 118.6(3) . .
F16 C26 C25 119.6(3) . .
C27 C26 C25 121.8(3) . .
F17 C27 C28 119.4(3) . .
F17 C27 C26 120.7(3) . .
C28 C27 C26 119.8(3) . .
F18 C28 C27 120.2(4) . .
F18 C28 C29 119.5(4) . .
C27 C28 C29 120.3(3) . .
F19 C29 C28 120.2(3) . .
F19 C29 C30 120.9(4) . .
C28 C29 C30 118.8(4) . .
F20 C30 C25 119.8(3) . .
F20 C30 C29 117.9(3) . .
C25 C30 C29 122.3(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 . .
C33 C32 C34 120.4(4) . 2_676
C33 C32 H32 119.8 . .
C34 C32 H32 119.8 2_676 .
C34 C33 C32 121.6(4) . .
C34 C33 H33 119.2 . .
C32 C33 H33 119.2 . .
C33 C34 C32 117.9(4) . 2_676
C33 C34 C35 121.8(4) . .
C32 C34 C35 120.3(4) 2_676 .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O5 Fe1 O5 78.48(10) . 2_766
O5 Fe1 O3 171.92(10) . .
O5 Fe1 O3 94.41(10) 2_766 .
O5 Fe1 O1 95.73(10) . .
O5 Fe1 O1 92.59(10) 2_766 .
O3 Fe1 O1 88.35(9) . .
O5 Fe1 O2 95.67(10) . .
O5 Fe1 O2 173.85(10) 2_766 .
O3 Fe1 O2 91.55(10) . .
O1 Fe1 O2 86.06(10) . .
O5 Fe1 O4 90.43(9) . .
O5 Fe1 O4 98.66(10) 2_766 .
O3 Fe1 O4 86.84(9) . .
O1 Fe1 O4 168.07(10) . .
O2 Fe1 O4 83.16(10) . .
C7 O1 Fe1 127.7(2) . .
C9 O2 Fe1 127.2(2) . .
C22 O3 Fe1 127.0(2) . .
C24 O4 Fe1 125.7(2) . .
C31 O5 Fe1 125.3(2) . .
C31 O5 Fe1 129.7(2) . 2_766
Fe1 O5 Fe1 101.52(10) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 F1 1.339(4) .
C1 C2 1.377(5) .
C1 C6 1.387(5) .
C2 F2 1.350(4) .
C2 C3 1.376(5) .
C3 F3 1.339(4) .
C3 C4 1.370(5) .
C4 F4 1.339(4) .
C4 C5 1.376(5) .
C5 F5 1.341(4) .
C5 C6 1.390(5) .
C6 C7 1.491(5) .
C7 O1 1.272(4) .
C7 C8 1.393(5) .
C8 C9 1.389(5) .
C8 H8 0.9500 .
C9 O2 1.270(4) .
C9 C10 1.497(5) .
C10 C11 1.382(5) .
C10 C15 1.382(5) .
C11 F6 1.355(4) .
C11 C12 1.372(5) .
C12 F7 1.338(4) .
C12 C13 1.364(6) .
C13 F8 1.340(4) .
C13 C14 1.373(6) .
C14 F9 1.340(4) .
C14 C15 1.369(5) .
C15 F10 1.352(4) .
C16 F11 1.347(4) .
C16 C17 1.370(5) .
C16 C21 1.395(5) .
C17 F12 1.339(4) .
C17 C18 1.370(6) .
C18 F13 1.341(4) .
C18 C19 1.377(6) .
C19 F14 1.333(5) .
C19 C20 1.382(5) .
C20 F15 1.340(4) .
C20 C21 1.375(5) .
C21 C22 1.505(5) .
C22 O3 1.273(4) .
C22 C23 1.391(5) .
C23 C24 1.392(5) .
C23 H23 0.9500 .
C24 O4 1.259(4) .
C24 C25 1.502(5) .
C25 C30 1.376(5) .
C25 C26 1.386(5) .
C26 F16 1.342(4) .
C26 C27 1.370(5) .
C27 F17 1.342(4) .
C27 C28 1.370(5) .
C28 F18 1.342(4) .
C28 C29 1.374(5) .
C29 F19 1.334(4) .
C29 C30 1.383(5) .
C30 F20 1.348(4) .
C31 O5 1.425(4) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.385(6) .
C32 C34 1.392(5) 2_676
C32 H32 0.9500 .
C33 C34 1.378(6) .
C33 H33 0.9500 .
C34 C35 1.513(6) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
Fe1 O5 1.957(2) .
Fe1 O5 1.961(2) 2_766
Fe1 O3 2.000(2) .
Fe1 O1 2.012(2) .
Fe1 O2 2.014(3) .
Fe1 O4 2.017(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
F1 C1 C2 F2 0.3(5) . .
C6 C1 C2 F2 178.5(3) . .
F1 C1 C2 C3 -179.7(3) . .
C6 C1 C2 C3 -1.5(6) . .
F2 C2 C3 F3 1.4(5) . .
C1 C2 C3 F3 -178.6(3) . .
F2 C2 C3 C4 -178.1(3) . .
C1 C2 C3 C4 1.9(6) . .
F3 C3 C4 F4 2.2(5) . .
C2 C3 C4 F4 -178.3(3) . .
F3 C3 C4 C5 179.6(3) . .
C2 C3 C4 C5 -0.9(6) . .
F4 C4 C5 F5 0.5(5) . .
C3 C4 C5 F5 -176.9(3) . .
F4 C4 C5 C6 176.9(3) . .
C3 C4 C5 C6 -0.5(6) . .
F1 C1 C6 C5 178.2(3) . .
C2 C1 C6 C5 0.1(5) . .
F1 C1 C6 C7 -4.3(5) . .
C2 C1 C6 C7 177.6(3) . .
F5 C5 C6 C1 177.2(3) . .
C4 C5 C6 C1 0.9(5) . .
F5 C5 C6 C7 -0.3(5) . .
C4 C5 C6 C7 -176.5(3) . .
C1 C6 C7 O1 -46.5(5) . .
C5 C6 C7 O1 130.8(4) . .
C1 C6 C7 C8 132.6(4) . .
C5 C6 C7 C8 -50.1(5) . .
O1 C7 C8 C9 6.3(6) . .
C6 C7 C8 C9 -172.7(3) . .
C7 C8 C9 O2 -1.4(6) . .
C7 C8 C9 C10 176.9(3) . .
O2 C9 C10 C11 48.6(5) . .
C8 C9 C10 C11 -129.8(4) . .
O2 C9 C10 C15 -127.6(4) . .
C8 C9 C10 C15 53.9(5) . .
C15 C10 C11 F6 -178.2(3) . .
C9 C10 C11 F6 5.4(5) . .
C15 C10 C11 C12 -0.4(6) . .
C9 C10 C11 C12 -176.8(4) . .
F6 C11 C12 F7 -0.4(6) . .
C10 C11 C12 F7 -178.2(4) . .
F6 C11 C12 C13 177.9(4) . .
C10 C11 C12 C13 0.1(6) . .
F7 C12 C13 F8 -1.6(6) . .
C11 C12 C13 F8 -179.9(4) . .
F7 C12 C13 C14 178.5(4) . .
C11 C12 C13 C14 0.3(6) . .
F8 C13 C14 F9 0.1(6) . .
C12 C13 C14 F9 180.0(4) . .
F8 C13 C14 C15 179.9(3) . .
C12 C13 C14 C15 -0.3(6) . .
F9 C14 C15 F10 -2.4(5) . .
C13 C14 C15 F10 177.8(3) . .
F9 C14 C15 C10 179.7(3) . .
C13 C14 C15 C10 -0.1(6) . .
C11 C10 C15 F10 -177.5(3) . .
C9 C10 C15 F10 -1.0(5) . .
C11 C10 C15 C14 0.4(6) . .
C9 C10 C15 C14 176.8(3) . .
F11 C16 C17 F12 -2.2(5) . .
C21 C16 C17 F12 -179.9(3) . .
F11 C16 C17 C18 176.7(3) . .
C21 C16 C17 C18 -0.9(6) . .
F12 C17 C18 F13 0.5(6) . .
C16 C17 C18 F13 -178.5(3) . .
F12 C17 C18 C19 -179.8(3) . .
C16 C17 C18 C19 1.2(6) . .
F13 C18 C19 F14 -0.7(6) . .
C17 C18 C19 F14 179.6(4) . .
F13 C18 C19 C20 178.6(3) . .
C17 C18 C19 C20 -1.1(6) . .
F14 C19 C20 F15 -1.8(6) . .
C18 C19 C20 F15 179.0(3) . .
F14 C19 C20 C21 179.9(4) . .
C18 C19 C20 C21 0.6(6) . .
F15 C20 C21 C16 -178.5(3) . .
C19 C20 C21 C16 -0.3(6) . .
F15 C20 C21 C22 -0.6(6) . .
C19 C20 C21 C22 177.6(3) . .
F11 C16 C21 C20 -177.2(3) . .
C17 C16 C21 C20 0.4(5) . .
F11 C16 C21 C22 4.8(5) . .
C17 C16 C21 C22 -177.6(3) . .
C20 C21 C22 O3 -134.1(4) . .
C16 C21 C22 O3 43.7(5) . .
C20 C21 C22 C23 46.9(5) . .
C16 C21 C22 C23 -135.3(4) . .
O3 C22 C23 C24 -4.7(6) . .
C21 C22 C23 C24 174.2(3) . .
C22 C23 C24 O4 3.8(6) . .
C22 C23 C24 C25 -176.1(3) . .
O4 C24 C25 C30 -116.3(4) . .
C23 C24 C25 C30 63.5(5) . .
O4 C24 C25 C26 62.7(5) . .
C23 C24 C25 C26 -117.5(4) . .
C30 C25 C26 F16 179.4(3) . .
C24 C25 C26 F16 0.3(5) . .
C30 C25 C26 C27 -2.7(6) . .
C24 C25 C26 C27 178.2(3) . .
F16 C26 C27 F17 1.9(6) . .
C25 C26 C27 F17 -176.0(3) . .
F16 C26 C27 C28 -179.5(3) . .
C25 C26 C27 C28 2.5(6) . .
F17 C27 C28 F18 -2.1(6) . .
C26 C27 C28 F18 179.3(3) . .
F17 C27 C28 C29 178.1(4) . .
C26 C27 C28 C29 -0.5(6) . .
F18 C28 C29 F19 -3.0(6) . .
C27 C28 C29 F19 176.8(4) . .
F18 C28 C29 C30 178.9(4) . .
C27 C28 C29 C30 -1.3(6) . .
C26 C25 C30 F20 -177.4(3) . .
C24 C25 C30 F20 1.7(6) . .
C26 C25 C30 C29 0.9(6) . .
C24 C25 C30 C29 180.0(4) . .
F19 C29 C30 F20 1.3(6) . .
C28 C29 C30 F20 179.4(4) . .
F19 C29 C30 C25 -177.0(4) . .
C28 C29 C30 C25 1.1(6) . .
C34 C32 C33 C34 1.0(7) 2_676 .
C32 C33 C34 C32 -0.9(7) . 2_676
C32 C33 C34 C35 179.1(4) . .
C8 C7 O1 Fe1 9.7(5) . .
C6 C7 O1 Fe1 -171.3(2) . .
C8 C9 O2 Fe1 -18.8(5) . .
C10 C9 O2 Fe1 162.9(2) . .
C23 C22 O3 Fe1 -14.9(5) . .
C21 C22 O3 Fe1 166.2(2) . .
C23 C24 O4 Fe1 16.2(5) . .
C25 C24 O4 Fe1 -164.0(2) . .
