#------------------------------------------------------------------------------
#$Date: 2020-07-14 04:13:55 +0300 (Tue, 14 Jul 2020) $
#$Revision: 254260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/85/1558585.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_1558585
loop_
_publ_author_name
'Miyazaki, Takuya'
'Shoji, Yoshiaki'
'Ishiwari, Fumitaka'
'Kajitani, Takashi'
'Fukushima, Takanori'
_publ_section_title
;
 Design of a molecular memory element with an alternating circular array
 of dipolar rotors and rotation suppressors
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02836C
_journal_year                    2020
_chemical_formula_sum            'C48 H30 F6 O6'
_chemical_formula_weight         816.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-15 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                69.423(2)
_cell_angle_beta                 70.729(2)
_cell_angle_gamma                86.627(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3765(16)
_cell_length_b                   13.951(2)
_cell_length_c                   14.046(2)
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    90
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      2.54
_cell_volume                     1966.0(5)
_computing_cell_refinement       'APEX3 v2015.9 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service V4.2.9 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS'
_computing_molecular_graphics    'XSHELL V6.3.1 (Bruker AXS Inc., 2004)'
_computing_publication_material
'Generate Report V2014.1 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17984
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.101
_diffrn_reflns_theta_min         1.562
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         10450
_refine_ls_number_restraints     1680
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+1.8818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8179
_reflns_number_total             10450
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02836c2.cif
_cod_data_source_block           135_C6H4F2_PhCO2Me
_cod_original_cell_volume        1965.9(5)
_cod_database_code               1558585
_shelx_shelxl_version_number     2014/7
_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   0.952
_shelx_estimated_absorpt_t_max   0.963
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.48125(15) 0.25694(12) 0.73046(13) 0.0202(3) Uani 1 1 d . U . . .
C2 C 0.43327(16) 0.23492(12) 0.65953(14) 0.0209(3) Uani 1 1 d . U . . .
C3 C 0.33136(16) 0.28596(12) 0.63451(13) 0.0201(3) Uani 1 1 d . U . . .
C4 C 0.28171(15) 0.36268(12) 0.67704(13) 0.0197(3) Uani 1 1 d . U . . .
C5 C 0.33385(15) 0.38853(12) 0.74317(13) 0.0202(3) Uani 1 1 d . U . . .
C6 C 0.43242(16) 0.33425(13) 0.77125(14) 0.0215(3) Uani 1 1 d . U . . .
C8 C 0.69938(16) 0.23196(13) 0.74021(14) 0.0234(3) Uani 1 1 d . U . . .
H8 H 0.7235 0.3008 0.6928 0.028 Uiso 1 1 calc R U . . .
C9 C 0.78561(16) 0.17096(13) 0.78044(14) 0.0235(3) Uani 1 1 d . U . . .
H9 H 0.8690 0.1975 0.7593 0.028 Uiso 1 1 calc R U . . .
C10 C 0.74898(15) 0.07064(12) 0.85207(13) 0.0203(3) Uani 1 1 d . U . . .
C11 C 0.62810(16) 0.03057(13) 0.87999(14) 0.0243(3) Uani 1 1 d . U . . .
H11 H 0.6036 -0.0382 0.9276 0.029 Uiso 1 1 calc R U . . .
C12 C 0.54329(16) 0.09177(13) 0.83779(15) 0.0247(3) Uani 1 1 d . U . . .
H12 H 0.4610 0.0643 0.8562 0.030 Uiso 1 1 calc R U . . .
C13 C 0.83963(16) 0.00904(13) 0.90085(14) 0.0216(3) Uani 1 1 d . U . . .
C14 C 0.85827(18) -0.13288(14) 1.04896(17) 0.0313(4) Uani 1 1 d . U . . .
H14A H 0.9124 -0.1690 1.0042 0.047 Uiso 1 1 calc R U . . .
H14B H 0.8054 -0.1830 1.1167 0.047 Uiso 1 1 calc R U . . .
H14C H 0.9097 -0.0902 1.0645 0.047 Uiso 1 1 calc R U . . .
C21 C 0.27623(16) 0.26003(13) 0.56255(15) 0.0233(3) Uani 1 1 d . U . . .
C22 C 0.16319(19) 0.20268(17) 0.60449(19) 0.0366(4) Uani 1 1 d . U . . .
H22 H 0.1215 0.1772 0.6802 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1107(2) 0.1823(2) 0.5369(2) 0.0463(5) Uani 1 1 d . U . . .
H23 H 0.0333 0.1432 0.5664 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1702(2) 0.21823(19) 0.4278(2) 0.0451(5) Uani 1 1 d . U . . .
C25 C 0.2834(2) 0.27387(17) 0.38484(19) 0.0418(5) Uani 1 1 d . U . . .
H25 H 0.3250 0.2982 0.3091 0.050 Uiso 1 1 calc R U . . .
C26 C 0.3373(2) 0.29458(15) 0.45220(16) 0.0329(4) Uani 1 1 d . U . . .
H26 H 0.4157 0.3323 0.4224 0.040 Uiso 1 1 calc R U . . .
C35 C 0.28388(15) 0.47185(12) 0.78654(14) 0.0203(3) Uani 1 1 d . U . . .
C36 C 0.20356(17) 0.44823(14) 0.89204(15) 0.0280(4) Uani 1 1 d . U . . .
H36 H 0.1765 0.3788 0.9358 0.034 Uiso 1 1 calc R U . . .
C37 C 0.16279(17) 0.52582(14) 0.93362(15) 0.0273(4) Uani 1 1 d . U . . .
H37 H 0.1067 0.5094 1.0052 0.033 Uiso 1 1 calc R U . . .
C38 C 0.20390(16) 0.62708(13) 0.87067(14) 0.0214(3) Uani 1 1 d . U . . .
C39 C 0.28286(19) 0.65186(14) 0.76469(15) 0.0285(4) Uani 1 1 d . U . . .
H39 H 0.3107 0.7212 0.7213 0.034 Uiso 1 1 calc R U . . .
C40 C 0.32070(19) 0.57396(14) 0.72280(15) 0.0279(4) Uani 1 1 d . U . . .
H40 H 0.3723 0.5908 0.6497 0.033 Uiso 1 1 calc R U . . .
C41 C 0.16338(18) 0.70567(13) 0.92237(15) 0.0257(3) Uani 1 1 d . U . . .
C42 C 0.2166(3) 0.86313(17) 0.92814(19) 0.0458(6) Uani 1 1 d . U . . .
H42A H 0.1499 0.9045 0.9082 0.069 Uiso 1 1 calc R U . . .
H42B H 0.2917 0.9078 0.9049 0.069 Uiso 1 1 calc R U . . .
H42C H 0.1895 0.8282 1.0065 0.069 Uiso 1 1 calc R U . . .
O1 O 0.78041(12) -0.06850(9) 0.99207(11) 0.0266(3) Uani 1 1 d . U . . .
C15 C 0.5008(3) 0.1587(2) 0.6107(3) 0.0213(6) Uani 0.768(2) 1 d . U P A 1
C16 C 0.4482(3) 0.0611(2) 0.6437(3) 0.0288(6) Uani 0.768(2) 1 d . U P A 1
C17 C 0.5145(4) -0.0163(2) 0.6146(3) 0.0343(6) Uani 0.768(2) 1 d . U P A 1
C18 C 0.6350(3) 0.0033(3) 0.5468(3) 0.0373(6) Uani 0.768(2) 1 d . U P A 1
H18 H 0.6803 -0.0495 0.5259 0.045 Uiso 0.768(2) 1 calc R U P A 1
C19 C 0.6906(3) 0.1023(3) 0.5086(3) 0.0359(6) Uani 0.768(2) 1 d . U P A 1
H19 H 0.7740 0.1173 0.4603 0.043 Uiso 0.768(2) 1 calc R U P A 1
C20 C 0.6251(3) 0.1786(3) 0.5406(3) 0.0285(6) Uani 0.768(2) 1 d . U P A 1
H20 H 0.6645 0.2453 0.5150 0.034 Uiso 0.768(2) 1 calc R U P A 1
F1 F 0.32921(16) 0.03749(12) 0.71258(14) 0.0392(4) Uani 0.768(2) 1 d . U P A 1
F2 F 0.4596(2) -0.11076(13) 0.65390(17) 0.0545(5) Uani 0.768(2) 1 d . U P A 1
C18T C 0.5829(13) -0.0286(9) 0.5960(10) 0.0407(15) Uani 0.232(2) 1 d . U P A 2
H18T H 0.6215 -0.0887 0.5877 0.049 Uiso 0.232(2) 1 calc R U P A 2
C19T C 0.4586(11) -0.0377(8) 0.6615(9) 0.0371(14) Uani 0.232(2) 1 d . U P A 2
H19T H 0.4107 -0.1015 0.6946 0.045 Uiso 0.232(2) 1 calc R U P A 2
C17T C 0.6488(11) 0.0592(10) 0.5456(9) 0.0376(13) Uani 0.232(2) 1 d . U P A 2
C15T C 0.4722(12) 0.1401(10) 0.6316(11) 0.0262(13) Uani 0.232(2) 1 d . U P A 2
C16T C 0.5931(11) 0.1492(9) 0.5635(10) 0.0302(13) Uani 0.232(2) 1 d . U P A 2
C20T C 0.4097(13) 0.0493(8) 0.6753(10) 0.0279(13) Uani 0.232(2) 1 d . U P A 2
H20T H 0.3249 0.0449 0.7192 0.033 Uiso 0.232(2) 1 calc R U P A 2
F1T F 0.6631(5) 0.2376(5) 0.5166(5) 0.0414(13) Uani 0.232(2) 1 d . U P A 2
F2T F 0.7672(6) 0.0706(6) 0.4800(6) 0.0654(19) Uani 0.232(2) 1 d . U P A 2
O2 O 0.95143(12) 0.02719(10) 0.86545(11) 0.0291(3) Uani 1 1 d . U . . .
C29 C 0.1709(3) 0.4165(4) 0.6569(3) 0.0200(6) Uani 0.856(2) 1 d . U P B 1
C30 C 0.1738(2) 0.5010(2) 0.5727(2) 0.0235(5) Uani 0.856(2) 1 d . U P B 1
C31 C 0.0686(3) 0.5537(2) 0.5624(2) 0.0275(5) Uani 0.856(2) 1 d . U P B 1
C32 C -0.0464(2) 0.5205(2) 0.6382(2) 0.0282(5) Uani 0.856(2) 1 d . U P B 1
H32 H -0.1181 0.5567 0.6304 0.034 Uiso 0.856(2) 1 calc R U P B 1
C33 C -0.0558(2) 0.4320(2) 0.7272(2) 0.0297(5) Uani 0.856(2) 1 d . U P B 1
H33 H -0.1350 0.4070 0.7805 0.036 Uiso 0.856(2) 1 calc R U P B 1
C34 C 0.0489(2) 0.3802(2) 0.7387(2) 0.0251(5) Uani 0.856(2) 1 d . U P B 1
H34 H 0.0412 0.3206 0.8004 0.030 Uiso 0.856(2) 1 calc R U P B 1
F3 F 0.28610(12) 0.53801(10) 0.49585(11) 0.0352(4) Uani 0.856(2) 1 d . U P B 1
F4 F 0.08379(14) 0.63961(11) 0.47476(12) 0.0436(4) Uani 0.856(2) 1 d . U P B 1
C29T C 0.150(3) 0.408(3) 0.671(2) 0.0221(14) Uani 0.144(2) 1 d . U P B 2
C31T C -0.0376(15) 0.4547(14) 0.6861(14) 0.0275(14) Uani 0.144(2) 1 d . U P B 2
C30T C 0.0681(18) 0.3899(14) 0.7010(14) 0.0248(14) Uani 0.144(2) 1 d . U P B 2
C34T C 0.2047(17) 0.5204(14) 0.5590(16) 0.0218(15) Uani 0.144(2) 1 d . U P B 2
H34T H 0.2894 0.5388 0.5149 0.026 Uiso 0.144(2) 1 calc R U P B 2
C32T C -0.0079(19) 0.5450(13) 0.6030(15) 0.0290(15) Uani 0.144(2) 1 d . U P B 2
H32T H -0.0733 0.5859 0.5869 0.035 Uiso 0.144(2) 1 calc R U P B 2
C33T C 0.1051(16) 0.5778(14) 0.5449(15) 0.0273(16) Uani 0.144(2) 1 d . U P B 2
H33T H 0.1206 0.6439 0.4903 0.033 Uiso 0.144(2) 1 calc R U P B 2
F3T F 0.0432(7) 0.2984(6) 0.7827(6) 0.0286(14) Uani 0.144(2) 1 d . U P B 2
F4T F -0.1522(8) 0.4070(7) 0.7530(8) 0.042(2) Uani 0.144(2) 1 d . U P B 2
O5 O 0.07078(15) 0.69568(11) 0.99889(13) 0.0427(4) Uani 1 1 d . U . . .
C43 C 0.4751(6) 0.3467(4) 0.8574(5) 0.0209(9) Uani 0.581(2) 1 d . U P C 1
C44 C 0.5617(5) 0.4254(4) 0.8294(4) 0.0251(8) Uani 0.581(2) 1 d . U P C 1
C45 C 0.6042(4) 0.4398(3) 0.9064(4) 0.0258(7) Uani 0.581(2) 1 d . U P C 1
C46 C 0.5614(4) 0.3753(4) 1.0108(3) 0.0277(7) Uani 0.581(2) 1 d . U P C 1
H46 H 0.5900 0.3853 1.0632 0.033 Uiso 0.581(2) 1 calc R U P C 1
C47 C 0.4754(4) 0.2946(4) 1.0401(3) 0.0297(8) Uani 0.581(2) 1 d . U P C 1
H47 H 0.4459 0.2486 1.1126 0.036 Uiso 0.581(2) 1 calc R U P C 1
C48 C 0.4330(4) 0.2813(4) 0.9640(4) 0.0251(8) Uani 0.581(2) 1 d . U P C 1
H48 H 0.3737 0.2262 0.9851 0.030 Uiso 0.581(2) 1 calc R U P C 1
F5 F 0.6080(2) 0.48909(15) 0.72575(17) 0.0348(5) Uani 0.581(2) 1 d . U P C 1
F6 F 0.6875(2) 0.51940(17) 0.8730(2) 0.0412(6) Uani 0.581(2) 1 d . U P C 1
C46T C 0.5920(5) 0.4144(5) 0.9744(6) 0.0261(9) Uani 0.419(2) 1 d . U P C 2
H46T H 0.6273 0.4304 1.0200 0.031 Uiso 0.419(2) 1 calc R U P C 2
C45T C 0.5077(6) 0.3329(5) 1.0154(5) 0.0277(9) Uani 0.419(2) 1 d . U P C 2
C47T C 0.6263(5) 0.4739(5) 0.8663(5) 0.0270(10) Uani 0.419(2) 1 d . U P C 2
H47T H 0.6843 0.5314 0.8380 0.032 Uiso 0.419(2) 1 calc R U P C 2
C43T C 0.4908(8) 0.3673(6) 0.8381(7) 0.0216(11) Uani 0.419(2) 1 d . U P C 2
C44T C 0.4575(6) 0.3106(5) 0.9461(6) 0.0271(10) Uani 0.419(2) 1 d . U P C 2
C48T C 0.5768(6) 0.4502(5) 0.7987(6) 0.0233(10) Uani 0.419(2) 1 d . U P C 2
H48T H 0.6021 0.4914 0.7244 0.028 Uiso 0.419(2) 1 calc R U P C 2
F5T F 0.3713(3) 0.2302(2) 0.9892(2) 0.0344(7) Uani 0.419(2) 1 d . U P C 2
F6T F 0.4698(3) 0.2732(3) 1.1196(2) 0.0490(9) Uani 0.419(2) 1 d . U P C 2
O6 O 0.24402(14) 0.78745(10) 0.87593(12) 0.0343(3) Uani 1 1 d . U . . .
C27 C 0.0954(5) 0.1954(4) 0.3683(4) 0.0533(8) Uani 0.694(5) 1 d . U P D 1
C28 C 0.0933(5) 0.2222(5) 0.1941(4) 0.0841(15) Uani 0.694(5) 1 d . U P D 1
H28A H 0.0654 0.1495 0.2215 0.126 Uiso 0.694(5) 1 calc R U P D 1
H28B H 0.1511 0.2409 0.1200 0.126 Uiso 0.694(5) 1 calc R U P D 1
H28C H 0.0211 0.2641 0.1952 0.126 Uiso 0.694(5) 1 calc R U P D 1
O4 O 0.1567(4) 0.2400(3) 0.2621(3) 0.0641(8) Uani 0.694(5) 1 d . U P D 1
O3 O -0.0037(4) 0.1511(4) 0.4017(4) 0.0875(12) Uani 0.694(5) 1 d . U P D 1
C28T C 0.0032(11) 0.1427(11) 0.2774(9) 0.078(2) Uani 0.306(5) 1 d . U P D 2
H28D H -0.0141 0.2083 0.2297 0.117 Uiso 0.306(5) 1 calc R U P D 2
H28E H -0.0739 0.0983 0.3164 0.117 Uiso 0.306(5) 1 calc R U P D 2
H28F H 0.0654 0.1092 0.2345 0.117 Uiso 0.306(5) 1 calc R U P D 2
C27T C 0.1569(12) 0.2080(11) 0.3197(12) 0.0633(15) Uani 0.306(5) 1 d . U P D 2
O3T O 0.2135(10) 0.2149(9) 0.2397(7) 0.0818(19) Uani 0.306(5) 1 d . U P D 2
O4T O 0.0516(9) 0.1611(8) 0.3551(7) 0.0665(14) Uani 0.306(5) 1 d . U P D 2
C7 C 0.57787(15) 0.19270(13) 0.76897(13) 0.0205(3) Uani 1 1 d . U . . .
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'
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'
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
C6 C1 C2 120.01(15) . . ?
C6 C1 C7 119.66(15) . . ?
C2 C1 C7 120.17(15) . . ?
C3 C2 C1 120.27(15) . . ?
C3 C2 C15 123.63(18) . . ?
C1 C2 C15 116.04(18) . . ?
C3 C2 C15T 119.5(6) . . ?
C1 C2 C15T 118.7(6) . . ?
C2 C3 C4 119.26(15) . . ?
C2 C3 C21 120.69(14) . . ?
C4 C3 C21 120.04(14) . . ?
C5 C4 C3 120.46(14) . . ?
C5 C4 C29 117.8(2) . . ?
C3 C4 C29 121.7(2) . . ?
C5 C4 C29T 116.9(14) . . ?
C3 C4 C29T 121.7(14) . . ?
C6 C5 C4 119.83(15) . . ?
C6 C5 C35 119.25(14) . . ?
C4 C5 C35 120.91(14) . . ?
C1 C6 C5 120.02(15) . . ?
C1 C6 C43 118.3(3) . . ?
C5 C6 C43 121.1(3) . . ?
C1 C6 C43T 121.2(4) . . ?
C5 C6 C43T 118.6(4) . . ?
C9 C8 C7 120.42(15) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.64(16) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.16(15) . . ?
C11 C10 C13 120.87(15) . . ?
C9 C10 C13 118.94(15) . . ?
C12 C11 C10 119.64(16) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C7 C12 C11 120.57(16) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
O2 C13 O1 123.94(15) . . ?
O2 C13 C10 125.04(16) . . ?
O1 C13 C10 110.99(14) . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C26 C21 C22 118.95(18) . . ?
C26 C21 C3 120.01(17) . . ?
C22 C21 C3 121.03(17) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 C27 112.4(3) . . ?
C25 C24 C27 127.5(3) . . ?
C23 C24 C27T 139.3(5) . . ?
C25 C24 C27T 100.4(5) . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.0(2) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C40 C35 C36 119.16(16) . . ?
C40 C35 C5 120.17(16) . . ?
C36 C35 C5 120.63(15) . . ?
C37 C36 C35 120.29(16) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 120.06(17) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.20(16) . . ?
C37 C38 C41 117.35(16) . . ?
C39 C38 C41 122.42(16) . . ?
C38 C39 C40 119.35(17) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C35 C40 C39 120.86(17) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
O5 C41 O6 123.70(17) . . ?
O5 C41 C38 124.33(17) . . ?
O6 C41 C38 111.93(15) . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 O1 C14 116.42(14) . . ?
C16 C15 C20 116.9(3) . . ?
C16 C15 C2 120.6(2) . . ?
C20 C15 C2 122.0(3) . . ?
F1 C16 C15 119.2(3) . . ?
F1 C16 C17 118.2(3) . . ?
C15 C16 C17 122.5(3) . . ?
F2 C17 C18 120.2(3) . . ?
F2 C17 C16 119.4(3) . . ?
C18 C17 C16 120.4(3) . . ?
C17 C18 C19 118.9(3) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C17T C18T C19T 122.9(11) . . ?
C17T C18T H18T 118.6 . . ?
C19T C18T H18T 118.6 . . ?
C20T C19T C18T 116.3(11) . . ?
C20T C19T H19T 121.8 . . ?
C18T C19T H19T 121.8 . . ?
C18T C17T F2T 124.1(12) . . ?
C18T C17T C16T 118.7(11) . . ?
F2T C17T C16T 117.2(12) . . ?
C20T C15T C16T 118.8(13) . . ?
C20T C15T C2 127.3(11) . . ?
C16T C15T C2 113.3(10) . . ?
F1T C16T C15T 122.7(10) . . ?
F1T C16T C17T 118.4(10) . . ?
C15T C16T C17T 118.8(11) . . ?
C15T C20T C19T 124.4(13) . . ?
C15T C20T H20T 117.8 . . ?
C19T C20T H20T 117.8 . . ?
C30 C29 C34 116.1(3) . . ?
C30 C29 C4 125.4(3) . . ?
C34 C29 C4 118.3(3) . . ?
C29 C30 F3 117.7(3) . . ?
C29 C30 C31 123.2(3) . . ?
F3 C30 C31 119.0(2) . . ?
F4 C31 C32 120.9(2) . . ?
F4 C31 C30 117.8(2) . . ?
C32 C31 C30 121.4(2) . . ?
C31 C32 C33 118.1(2) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C29 120.5(3) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C30T C29T C4 140(3) . . ?
C30T C29T C34T 121(3) . . ?
C4 C29T C34T 99.0(16) . . ?
C30T C29T F3T 41.4(18) . . ?
C4 C29T F3T 98.6(16) . . ?
C34T C29T F3T 162(2) . . ?
C32T C31T F4T 130.1(16) . . ?
C32T C31T C30T 116.1(16) . . ?
F4T C31T C30T 113.4(14) . . ?
C29T C30T F3T 113(3) . . ?
C29T C30T C31T 128(3) . . ?
F3T C30T C31T 118.4(15) . . ?
C33T C34T C29T 108.8(17) . . ?
C33T C34T H34T 125.6 . . ?
C29T C34T H34T 125.6 . . ?
C33T C32T C31T 122.7(17) . . ?
C33T C32T H32T 118.7 . . ?
C31T C32T H32T 118.7 . . ?
C32T C33T C34T 122.2(17) . . ?
C32T C33T H33T 118.9 . . ?
C34T C33T H33T 118.9 . . ?
C30T F3T C29T 26.0(12) . . ?
C44 C43 C48 117.8(5) . . ?
C44 C43 C6 119.0(4) . . ?
C48 C43 C6 123.1(4) . . ?
F5 C44 C43 119.8(4) . . ?
F5 C44 C45 119.2(4) . . ?
C43 C44 C45 121.0(4) . . ?
F6 C45 C46 122.2(4) . . ?
F6 C45 C44 117.4(4) . . ?
C46 C45 C44 120.3(4) . . ?
C45 C46 C47 119.4(4) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C43 121.3(5) . . ?
C47 C48 H48 119.3 . . ?
C43 C48 H48 119.3 . . ?
C45T C46T C47T 119.9(5) . . ?
C45T C46T H46T 120.0 . . ?
C47T C46T H46T 120.0 . . ?
F6T C45T C46T 122.6(6) . . ?
F6T C45T C44T 118.5(6) . . ?
C46T C45T C44T 118.9(5) . . ?
C46T C47T C48T 120.5(6) . . ?
C46T C47T H47T 119.8 . . ?
C48T C47T H47T 119.8 . . ?
C44T C43T C48T 117.1(8) . . ?
C44T C43T C6 117.7(6) . . ?
C48T C43T C6 125.2(6) . . ?
F5T C44T C43T 119.4(7) . . ?
F5T C44T C45T 118.0(6) . . ?
C43T C44T C45T 122.6(7) . . ?
C47T C48T C43T 121.0(7) . . ?
C47T C48T H48T 119.5 . . ?
C43T C48T H48T 119.5 . . ?
C41 O6 C42 115.01(16) . . ?
O3 C27 O4 122.2(4) . . ?
O3 C27 C24 129.6(4) . . ?
O4 C27 C24 108.1(4) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 O4 C28 113.6(4) . . ?
O4T C28T H28D 109.5 . . ?
O4T C28T H28E 109.5 . . ?
H28D C28T H28E 109.5 . . ?
O4T C28T H28F 109.5 . . ?
H28D C28T H28F 109.5 . . ?
H28E C28T H28F 109.5 . . ?
O3T C27T O4T 116.5(12) . . ?
O3T C27T C24 139.7(11) . . ?
O4T C27T C24 102.3(11) . . ?
C27T O4T C28T 118.1(10) . . ?
C12 C7 C8 119.53(15) . . ?
C12 C7 C1 118.45(15) . . ?
C8 C7 C1 122.00(15) . . ?
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 C6 1.398(2) . ?
C1 C2 1.407(2) . ?
C1 C7 1.497(2) . ?
C2 C3 1.404(2) . ?
C2 C15 1.503(4) . ?
C2 C15T 1.511(15) . ?
C3 C4 1.406(2) . ?
C3 C21 1.499(2) . ?
C4 C5 1.403(2) . ?
C4 C29 1.485(5) . ?
C4 C29T 1.61(3) . ?
C5 C6 1.403(2) . ?
C5 C35 1.495(2) . ?
C6 C43 1.508(8) . ?
C6 C43T 1.513(11) . ?
C8 C9 1.391(2) . ?
C8 C7 1.392(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(2) . ?
C10 C13 1.490(2) . ?
C11 C12 1.391(2) . ?
C11 H11 0.9500 . ?
C12 C7 1.389(2) . ?
C12 H12 0.9500 . ?
C13 O2 1.209(2) . ?
C13 O1 1.344(2) . ?
C14 O1 1.449(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C26 1.386(3) . ?
C21 C22 1.390(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(4) . ?
C24 C27 1.487(4) . ?
C24 C27T 1.629(13) . ?
C25 C26 1.396(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C35 C40 1.390(2) . ?
C35 C36 1.392(3) . ?
C36 C37 1.391(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(3) . ?
C38 C41 1.490(2) . ?
C39 C40 1.393(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 O5 1.204(2) . ?
C41 O6 1.332(2) . ?
C42 O6 1.451(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C15 C16 1.377(4) . ?
C15 C20 1.408(4) . ?
C16 F1 1.356(3) . ?
C16 C17 1.384(4) . ?
C17 F2 1.338(3) . ?
C17 C18 1.363(5) . ?
C18 C19 1.398(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C18T C17T 1.308(17) . ?
C18T C19T 1.394(16) . ?
C18T H18T 0.9500 . ?
C19T C20T 1.354(15) . ?
C19T H19T 0.9500 . ?
C17T F2T 1.339(13) . ?
C17T C16T 1.436(17) . ?
C15T C20T 1.326(17) . ?
C15T C16T 1.374(15) . ?
C16T F1T 1.337(12) . ?
C20T H20T 0.9500 . ?
C29 C30 1.337(5) . ?
C29 C34 1.458(4) . ?
C30 F3 1.356(3) . ?
C30 C31 1.389(4) . ?
C31 F4 1.352(3) . ?
C31 C32 1.366(3) . ?
C32 C33 1.393(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C29T C30T 0.89(3) . ?
C29T C34T 1.75(4) . ?
C29T F3T 1.89(3) . ?
C31T C32T 1.35(2) . ?
C31T F4T 1.371(18) . ?
C31T C30T 1.49(2) . ?
C30T F3T 1.350(18) . ?
C34T C33T 1.38(2) . ?
C34T H34T 0.9500 . ?
C32T C33T 1.28(2) . ?
C32T H32T 0.9500 . ?
C33T H33T 0.9500 . ?
C43 C44 1.379(7) . ?
C43 C48 1.387(6) . ?
C44 F5 1.351(5) . ?
C44 C45 1.398(7) . ?
C45 F6 1.347(4) . ?
C45 C46 1.360(6) . ?
C46 C47 1.389(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C46T C45T 1.359(8) . ?
C46T C47T 1.381(8) . ?
C46T H46T 0.9500 . ?
C45T F6T 1.339(7) . ?
C45T C44T 1.404(10) . ?
C47T C48T 1.386(9) . ?
C47T H47T 0.9500 . ?
C43T C44T 1.373(9) . ?
C43T C48T 1.388(9) . ?
C44T F5T 1.358(6) . ?
C48T H48T 0.9500 . ?
C27 O3 1.184(6) . ?
C27 O4 1.346(6) . ?
C28 O4 1.461(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28T O4T 1.473(12) . ?
C28T H28D 0.9800 . ?
C28T H28E 0.9800 . ?
C28T H28F 0.9800 . ?
C27T O3T 1.068(16) . ?
C27T O4T 1.258(15) . ?
