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#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/80/4028033.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_4028033
loop_
_publ_author_name
'Koichi Mitsudo'
'Jyunji Harada'
'Yo Tanaka'
'Hiroki Mandai'
'Chie Nishioka'
'Hideo Tanaka'
'Atsushi Wakamiya'
'Yasujiro Murata'
'Seiji Suga'
_publ_contact_author_address
;
Graduate School of Natural Science and Technology, Okayama University,
3-1-1 Tsushima-naka, Okayama 700-8530, Japan
;
_publ_contact_author_email       suga@cc.okayama-u.ac.jp
_publ_contact_author_fax         +81-86-251-8081
_publ_contact_author_name        'Seiji Suga'
_publ_contact_author_phone       +81-86-251-8081
_publ_section_title
;
 Synthesis of Hexa(furan-2-yl)benzenes and Their π-Extended Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2763
_journal_page_last               2768
_journal_paper_doi               10.1021/jo302652r
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         'C72 H36 F18 O6'
_chemical_formula_sum            'C72 H36 F18 O6'
_chemical_formula_weight         1339.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.595(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.015(4)
_cell_length_b                   15.895(5)
_cell_length_c                   16.253(5)
_cell_measurement_reflns_used    6708
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.01
_cell_volume                     2989.7(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CrystalClear (Rigaku Inc., 2008)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47338
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       Block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6840
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0936P)²+0.6522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                5523
_reflns_number_total             6840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo302652r_si_002_1.cif
_cod_data_source_block           4f
_cod_original_cell_volume        2989.8(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4028033
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.22014(13) 0.33010(9) 0.56301(10) 0.0461(4) Uani 1 1 d . . .
O2 O 0.24077(12) 0.42064(9) 0.41192(9) 0.0401(3) Uani 1 1 d . . .
O3 O -0.12869(13) 0.43100(10) 0.67221(9) 0.0454(4) Uani 1 1 d . . .
C1 C 0.27288(19) 0.36769(13) 0.35511(13) 0.0414(5) Uani 1 1 d . . .
C2 C -0.01904(19) 0.43786(13) 0.66195(13) 0.0414(5) Uani 1 1 d . . .
C3 C 0.05536(17) 0.42396(13) 0.53259(12) 0.0383(4) Uani 1 1 d . . .
C4 C 0.39357(19) 0.36977(13) 0.35420(13) 0.0424(5) Uani 1 1 d . . .
C5 C 0.10680(19) 0.34157(14) 0.56247(13) 0.0416(5) Uani 1 1 d . . .
C6 C 0.06696(17) 0.45741(13) 0.45533(12) 0.0383(4) Uani 1 1 d . . .
C7 C 0.2476(2) 0.24799(14) 0.58681(14) 0.0483(5) Uani 1 1 d . . .
C8 C -0.01161(17) 0.46742(13) 0.57765(12) 0.0383(4) Uani 1 1 d . . .
C9 C 0.0853(2) 0.34831(16) 0.34215(15) 0.0496(5) Uani 1 1 d . . .
H9 H 0.0084 0.3277 0.3236 0.060 Uiso 1 1 calc R . .
C10 C 0.12496(18) 0.40708(13) 0.40198(12) 0.0383(4) Uani 1 1 d . . .
C11 C 0.0598(2) 0.42030(16) 0.73588(14) 0.0501(5) Uani 1 1 d . . .
H11 H 0.1414 0.4199 0.7459 0.060 Uiso 1 1 calc R . .
C12 C 0.5476(2) 0.31443(16) 0.30174(15) 0.0523(6) Uani 1 1 d . . .
H12 H 0.5733 0.2765 0.2656 0.063 Uiso 1 1 calc R . .
C13 C -0.2249(2) 0.40352(16) 0.78102(15) 0.0530(6) Uani 1 1 d . . .
C14 C -0.1169(2) 0.40984(14) 0.75580(14) 0.0474(5) Uani 1 1 d . . .
C15 C -0.0042(2) 0.40233(16) 0.79654(14) 0.0521(6) Uani 1 1 d . . .
H15 H 0.0273 0.3878 0.8549 0.062 Uiso 1 1 calc R . .
C16 C 0.0636(2) 0.26958(15) 0.58501(15) 0.0523(6) Uani 1 1 d . . .
H16 H -0.0128 0.2606 0.5892 0.063 Uiso 1 1 calc R . .
C17 C 0.1554(2) 0.20943(15) 0.60127(16) 0.0538(6) Uani 1 1 d . . .
H17 H 0.1518 0.1528 0.6190 0.065 Uiso 1 1 calc R . .
C18 C 0.4332(2) 0.31519(15) 0.30184(15) 0.0493(5) Uani 1 1 d . . .
H18 H 0.3805 0.2778 0.2655 0.059 Uiso 1 1 calc R . .
C19 C 0.4728(2) 0.42490(16) 0.40595(16) 0.0539(6) Uani 1 1 d . A .
H19 H 0.4471 0.4634 0.4416 0.065 Uiso 1 1 calc R . .
C20 C 0.3638(2) 0.22106(16) 0.58494(15) 0.0527(6) Uani 1 1 d . . .
F1E F 0.7749(8) 0.3256(12) 0.2965(7) 0.101(3) Uani 0.51(2) 1 d PU A 5
C21 C 0.7494(2) 0.3679(2) 0.3550(2) 0.0697(8) Uani 1 1 d U . .
C22 C 0.5871(2) 0.42449(17) 0.40617(17) 0.0579(6) Uani 1 1 d . . .
H22 H 0.6399 0.4623 0.4419 0.070 Uiso 1 1 calc R A .
C23 C 0.1804(2) 0.32277(16) 0.31188(14) 0.0500(6) Uani 1 1 d . . .
H23 H 0.1791 0.2817 0.2692 0.060 Uiso 1 1 calc R . .
C24 C -0.3306(3) 0.4138(2) 0.72163(19) 0.0714(8) Uani 1 1 d . . .
H24 H -0.3333 0.4220 0.6632 0.086 Uiso 1 1 calc R . .
C25 C -0.2230(3) 0.38935(19) 0.86588(17) 0.0657(7) Uani 1 1 d . . .
H25 H -0.1516 0.3801 0.9074 0.079 Uiso 1 1 calc R . .
C26 C 0.4341(2) 0.27432(18) 0.55377(18) 0.0613(7) Uani 1 1 d . . .
H26 H 0.4090 0.3300 0.5372 0.074 Uiso 1 1 calc R . .
C27 C 0.6251(2) 0.36867(16) 0.35400(16) 0.0520(6) Uani 1 1 d . A .
C28 C 0.4043(3) 0.14036(18) 0.61064(19) 0.0682(7) Uani 1 1 d . B .
H28 H 0.3580 0.1031 0.6331 0.082 Uiso 1 1 calc R . .
F2B F 0.7638(11) 0.1143(7) 0.6284(7) 0.113(3) Uani 0.499(8) 1 d PU B 2
C29 C 0.5791(3) 0.1674(2) 0.57102(19) 0.0686(8) Uani 1 1 d . B .
F2E F 0.8169(14) 0.3445(10) 0.4334(9) 0.099(3) Uani 0.51(2) 1 d PU A 5
C30 C 0.5404(3) 0.2474(2) 0.5465(2) 0.0709(8) Uani 1 1 d . . .
H30 H 0.5873 0.2845 0.5243 0.085 Uiso 1 1 calc R . .
C31 C -0.4293(3) 0.4007(2) 0.8306(2) 0.0744(9) Uani 1 1 d . C .
C32 C -0.3253(3) 0.3887(2) 0.8900(2) 0.0750(9) Uani 1 1 d . . .
H32 H -0.3233 0.3798 0.9482 0.090 Uiso 1 1 calc R . .
C33 C 0.6934(3) 0.1393(3) 0.5625(3) 0.0894(10) Uani 1 1 d U . .
C34 C -0.4322(3) 0.4124(3) 0.7459(2) 0.0829(10) Uani 1 1 d . . .
H34 H -0.5042 0.4195 0.7043 0.099 Uiso 1 1 calc R . .
C35 C 0.5103(3) 0.1143(2) 0.6038(2) 0.0755(8) Uani 1 1 d . . .
H35 H 0.5368 0.0593 0.6217 0.091 Uiso 1 1 calc R B .
F1C F -0.5386(4) 0.3589(5) 0.9231(4) 0.139(2) Uani 0.711(8) 1 d PU C 3
F3E F 0.7857(7) 0.4489(6) 0.3467(10) 0.109(3) Uani 0.51(2) 1 d PU A 5
F1D F -0.6098(11) 0.4534(11) 0.8184(9) 0.117(4) Uani 0.289(8) 1 d PU C 4
C36 C -0.5384(4) 0.4040(3) 0.8570(3) 0.0994(12) Uani 1 1 d U . .
F2D F -0.5806(13) 0.3358(9) 0.8613(14) 0.149(5) Uani 0.289(8) 1 d PU C 4
F3D F -0.5118(10) 0.4299(11) 0.9457(7) 0.130(4) Uani 0.289(8) 1 d PU C 4
F1F F 0.7773(8) 0.2923(6) 0.3237(10) 0.093(3) Uani 0.49(2) 1 d PU A 6
F2F F 0.7781(8) 0.4247(9) 0.3072(11) 0.110(3) Uani 0.49(2) 1 d PU A 6
F1A F 0.6951(6) 0.1125(8) 0.4961(5) 0.132(3) Uani 0.501(8) 1 d PU B 1
F2C F -0.5738(6) 0.4817(4) 0.8638(5) 0.149(2) Uani 0.711(8) 1 d PU C 3
F3C F -0.6305(3) 0.3690(4) 0.7940(4) 0.138(2) Uani 0.711(8) 1 d PU C 3
F3F F 0.8195(14) 0.3744(11) 0.4285(10) 0.094(3) Uani 0.49(2) 1 d PU A 6
F2A F 0.7466(11) 0.0856(6) 0.6265(8) 0.109(3) Uani 0.501(8) 1 d PU B 1
F3A F 0.7731(4) 0.2065(4) 0.5856(6) 0.117(2) Uani 0.501(8) 1 d PU B 1
F1B F 0.6746(6) 0.0616(4) 0.5071(4) 0.0929(18) Uani 0.499(8) 1 d PU B 2
F3B F 0.7356(6) 0.1838(5) 0.5111(7) 0.128(3) Uani 0.499(8) 1 d PU B 2
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
C5 O1 C7 106.88(17) .
C10 O2 C1 106.40(15) .
C14 O3 C2 107.03(17) .
C23 C1 O2 109.40(18) .
C23 C1 C4 133.71(19) .
O2 C1 C4 116.88(18) .
C11 C2 O3 110.03(18) .
C11 C2 C8 133.9(2) .
O3 C2 C8 115.93(18) .
C6 C3 C8 119.19(19) .
C6 C3 C5 119.84(18) .
C8 C3 C5 120.86(18) .
C18 C4 C19 118.1(2) .
C18 C4 C1 119.97(19) .
C19 C4 C1 121.87(19) .
C16 C5 O1 109.87(19) .
C16 C5 C3 133.3(2) .
O1 C5 C3 116.61(18) .
C8 C6 C3 120.90(18) 3_566
C8 C6 C10 119.02(17) 3_566
C3 C6 C10 119.55(18) .
C17 C7 O1 109.6(2) .
C17 C7 C20 134.8(2) .
O1 C7 C20 115.4(2) .
C6 C8 C3 119.91(18) 3_566
C6 C8 C2 119.09(18) 3_566
C3 C8 C2 120.91(18) .
C10 C9 C23 106.8(2) .
C10 C9 H9 126.6 .
C23 C9 H9 126.6 .
C9 C10 O2 110.22(17) .
C9 C10 C6 132.0(2) .
O2 C10 C6 117.81(17) .
C2 C11 C15 106.1(2) .
C2 C11 H11 127.0 .
C15 C11 H11 127.0 .
C18 C12 C27 120.2(2) .
C18 C12 H12 119.9 .
C27 C12 H12 119.9 .
C24 C13 C25 118.6(2) .
C24 C13 C14 120.8(2) .
C25 C13 C14 120.6(2) .
C15 C14 O3 109.4(2) .
C15 C14 C13 135.0(2) .
O3 C14 C13 115.6(2) .
C14 C15 C11 107.4(2) .
C14 C15 H15 126.3 .
C11 C15 H15 126.3 .
C5 C16 C17 106.5(2) .
C5 C16 H16 126.8 .
C17 C16 H16 126.8 .
C7 C17 C16 107.1(2) .
C7 C17 H17 126.4 .
C16 C17 H17 126.4 .
C12 C18 C4 121.0(2) .
C12 C18 H18 119.5 .
C4 C18 H18 119.5 .
C22 C19 C4 121.2(2) .
C22 C19 H19 119.4 .
C4 C19 H19 119.4 .
C26 C20 C28 118.3(2) .
C26 C20 C7 120.4(2) .
C28 C20 C7 121.3(2) .
F1E C21 F3F 121.1(9) .
F1E C21 F2F 76.3(5) .
F3F C21 F2F 107.0(8) .
F1E C21 F2E 110.7(9) .
F2F C21 F2E 124.2(8) .
F1E C21 F3E 106.1(5) .
F3F C21 F3E 82.4(7) .
F2E C21 F3E 102.8(6) .
F3F C21 F1F 104.6(8) .
F2F C21 F1F 104.8(5) .
F2E C21 F1F 88.0(7) .
F3E C21 F1F 131.6(5) .
F1E C21 C27 116.1(4) .
F3F C21 C27 114.8(8) .
F2F C21 C27 114.6(4) .
F2E C21 C27 110.7(8) .
F3E C21 C27 109.5(5) .
F1F C21 C27 110.2(5) .
C19 C22 C27 119.7(2) .
C19 C22 H22 120.1 .
C27 C22 H22 120.1 .
C1 C23 C9 107.18(19) .
C1 C23 H23 126.4 .
C9 C23 H23 126.4 .
C34 C24 C13 121.0(3) .
C34 C24 H24 119.5 .
C13 C24 H24 119.5 .
C32 C25 C13 120.1(3) .
C32 C25 H25 119.9 .
C13 C25 H25 119.9 .
C30 C26 C20 120.8(3) .
C30 C26 H26 119.6 .
C20 C26 H26 119.6 .
C12 C27 C22 119.8(2) .
C12 C27 C21 120.7(2) .
C22 C27 C21 119.5(2) .
C35 C28 C20 120.6(3) .
C35 C28 H28 119.7 .
C20 C28 H28 119.7 .
C30 C29 C35 119.1(3) .
C30 C29 C33 119.9(3) .
C35 C29 C33 121.0(3) .
C29 C30 C26 120.6(3) .
C29 C30 H30 119.7 .
C26 C30 H30 119.7 .
C32 C31 C34 119.7(3) .
C32 C31 C36 120.6(3) .
C34 C31 C36 119.7(3) .
C31 C32 C25 120.6(3) .
C31 C32 H32 119.7 .
C25 C32 H32 119.7 .
F1A C33 F2B 120.4(8) .
F1A C33 F3B 59.7(6) .
F2B C33 F3B 116.0(8) .
F1A C33 F2A 110.9(8) .
F3B C33 F2A 130.4(7) .
F1A C33 F3A 109.9(7) .
F2B C33 F3A 76.0(6) .
F3B C33 F3A 53.5(5) .
F2A C33 F3A 97.2(6) .
F1A C33 C29 116.3(5) .
F2B C33 C29 116.7(7) .
F3B C33 C29 115.3(4) .
F2A C33 C29 111.9(7) .
F3A C33 C29 109.0(4) .
F2B C33 F1B 102.2(6) .
F3B C33 F1B 94.8(6) .
F2A C33 F1B 84.7(6) .
F3A C33 F1B 139.2(5) .
C29 C33 F1B 107.9(4) .
C31 C34 C24 120.0(3) .
C31 C34 H34 120.0 .
C24 C34 H34 120.0 .
C28 C35 C29 120.7(3) .
C28 C35 H35 119.6 .
C29 C35 H35 119.6 .
F2D C36 F1D 111.3(12) .
F2D C36 F1C 50.1(8) .
F1D C36 F1C 129.3(7) .
F2D C36 F2C 133.3(8) .
F1C C36 F2C 112.2(6) .
F2D C36 F3C 55.0(10) .
F1D C36 F3C 64.4(8) .
F1C C36 F3C 102.1(5) .
F2C C36 F3C 102.8(5) .
F2D C36 F3D 100.5(10) .
F1D C36 F3D 105.5(9) .
F1C C36 F3D 51.7(6) .
F2C C36 F3D 69.0(7) .
F3C C36 F3D 139.2(5) .
F2D C36 C31 113.7(8) .
F1D C36 C31 115.6(7) .
F1C C36 C31 114.8(4) .
F2C C36 C31 112.7(4) .
F3C C36 C31 111.0(4) .
F3D C36 C31 108.8(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C5 1.372(3) .
O1 C7 1.376(3) .
O2 C10 1.374(3) .
O2 C1 1.379(2) .
O3 C14 1.369(3) .
O3 C2 1.376(3) .
C1 C23 1.349(3) .
C1 C4 1.454(3) .
C2 C11 1.344(3) .
C2 C8 1.474(3) .
C3 C6 1.405(3) .
C3 C8 1.406(3) .
C3 C5 1.474(3) .
C4 C18 1.386(3) .
C4 C19 1.397(3) .
C5 C16 1.347(3) .
C6 C8 1.402(3) 3_566
C6 C10 1.484(3) .
C7 C17 1.341(3) .
C7 C20 1.468(3) .
C8 C6 1.402(3) 3_566
C9 C10 1.340(3) .
C9 C23 1.419(3) .
C9 H9 0.9500 .
C11 C15 1.433(3) .
C11 H11 0.9500 .
C12 C18 1.375(3) .
C12 C27 1.381(3) .
C12 H12 0.9500 .
C13 C24 1.383(4) .
C13 C25 1.392(3) .
C13 C14 1.465(3) .
C14 C15 1.343(3) .
C15 H15 0.9500 .
C16 C17 1.430(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C22 1.372(3) .
C19 H19 0.9500 .
C20 C26 1.385(4) .
C20 C28 1.395(4) .
F1E C21 1.267(8) .
C21 F3F 1.268(15) .
C21 F2F 1.296(8) .
C21 F2E 1.366(13) .
C21 F3E 1.377(9) .
C21 F1F 1.381(8) .
C21 C27 1.489(4) .
C22 C27 1.387(3) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C34 1.381(4) .
C24 H24 0.9500 .
C25 C32 1.386(4) .
C25 H25 0.9500 .
C26 C30 1.382(4) .
C26 H26 0.9500 .
C28 C35 1.373(4) .
C28 H28 0.9500 .
F2B C33 1.238(11) .
C29 C30 1.376(4) .
C29 C35 1.383(5) .
C29 C33 1.486(4) .
C30 H30 0.9500 .
C31 C32 1.372(5) .
C31 C34 1.380(4) .
C31 C36 1.486(5) .
C32 H32 0.9500 .
C33 F1A 1.166(8) .
C33 F3B 1.298(7) .
C33 F2A 1.364(10) .
C33 F3A 1.416(8) .
C33 F1B 1.510(8) .
C34 H34 0.9500 .
C35 H35 0.9500 .
F1C C36 1.291(5) .
F1D C36 1.207(13) .
C36 F2D 1.207(13) .
C36 F2C 1.321(7) .
C36 F3C 1.405(7) .
C36 F3D 1.450(12) .
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
C10 O2 C1 C23 -0.2(2) . .
C10 O2 C1 C4 -179.34(18) . .
C14 O3 C2 C11 1.0(2) . .
C14 O3 C2 C8 -175.01(18) . .
C23 C1 C4 C18 -2.1(4) . .
O2 C1 C4 C18 176.7(2) . .
C23 C1 C4 C19 178.8(3) . .
O2 C1 C4 C19 -2.3(3) . .
C7 O1 C5 C16 0.0(2) . .
C7 O1 C5 C3 -175.71(18) . .
C6 C3 C5 C16 -124.9(3) . .
C8 C3 C5 C16 51.0(3) . .
C6 C3 C5 O1 49.5(3) . .
C8 C3 C5 O1 -134.5(2) . .
C8 C3 C6 C8 -0.8(3) . 3_566
C5 C3 C6 C8 175.20(19) . 3_566
C8 C3 C6 C10 -172.41(19) . .
C5 C3 C6 C10 3.6(3) . .
C5 O1 C7 C17 -0.4(2) . .
C5 O1 C7 C20 175.52(18) . .
C6 C3 C8 C6 0.8(3) . 3_566
C5 C3 C8 C6 -175.17(19) . 3_566
C6 C3 C8 C2 -175.46(19) . .
C5 C3 C8 C2 8.5(3) . .
C11 C2 C8 C6 -121.6(3) . 3_566
O3 C2 C8 C6 53.3(3) . 3_566
C11 C2 C8 C3 54.8(4) . .
O3 C2 C8 C3 -130.4(2) . .
C23 C9 C10 O2 -0.1(3) . .
C23 C9 C10 C6 179.2(2) . .
C1 O2 C10 C9 0.2(2) . .
C1 O2 C10 C6 -179.21(17) . .
C8 C6 C10 C9 -85.8(3) 3_566 .
C3 C6 C10 C9 85.9(3) . .
C8 C6 C10 O2 93.4(2) 3_566 .
C3 C6 C10 O2 -94.8(2) . .
O3 C2 C11 C15 -0.7(3) . .
C8 C2 C11 C15 174.3(2) . .
C2 O3 C14 C15 -0.9(2) . .
C2 O3 C14 C13 177.10(19) . .
C24 C13 C14 C15 -179.1(3) . .
C25 C13 C14 C15 2.7(5) . .
C24 C13 C14 O3 3.6(4) . .
C25 C13 C14 O3 -174.6(2) . .
O3 C14 C15 C11 0.5(3) . .
C13 C14 C15 C11 -177.0(3) . .
C2 C11 C15 C14 0.2(3) . .
O1 C5 C16 C17 0.4(3) . .
C3 C5 C16 C17 175.1(2) . .
O1 C7 C17 C16 0.7(3) . .
C20 C7 C17 C16 -174.2(2) . .
C5 C16 C17 C7 -0.7(3) . .
C27 C12 C18 C4 -0.2(4) . .
C19 C4 C18 C12 0.9(4) . .
C1 C4 C18 C12 -178.2(2) . .
C18 C4 C19 C22 -1.0(4) . .
C1 C4 C19 C22 178.1(2) . .
C17 C7 C20 C26 169.2(3) . .
O1 C7 C20 C26 -5.4(3) . .
C17 C7 C20 C28 -7.8(4) . .
O1 C7 C20 C28 177.6(2) . .
C4 C19 C22 C27 0.2(4) . .
O2 C1 C23 C9 0.2(3) . .
C4 C1 C23 C9 179.1(2) . .
C10 C9 C23 C1 -0.1(3) . .
C25 C13 C24 C34 1.7(5) . .
C14 C13 C24 C34 -176.5(3) . .
C24 C13 C25 C32 -2.2(4) . .
C14 C13 C25 C32 176.0(3) . .
C28 C20 C26 C30 1.5(4) . .
C7 C20 C26 C30 -175.6(3) . .
C18 C12 C27 C22 -0.5(4) . .
C18 C12 C27 C21 179.5(3) . .
C19 C22 C27 C12 0.5(4) . .
C19 C22 C27 C21 -179.5(3) . .
F1E C21 C27 C12 11.0(11) . .
F3F C21 C27 C12 -138.4(9) . .
F2F C21 C27 C12 97.2(11) . .
F2E C21 C27 C12 -116.3(8) . .
F3E C21 C27 C12 131.0(7) . .
F1F C21 C27 C12 -20.7(8) . .
F1E C21 C27 C22 -169.0(11) . .
F3F C21 C27 C22 41.6(9) . .
F2F C21 C27 C22 -82.8(11) . .
F2E C21 C27 C22 63.7(8) . .
F3E C21 C27 C22 -49.0(8) . .
F1F C21 C27 C22 159.4(8) . .
C26 C20 C28 C35 -1.0(4) . .
C7 C20 C28 C35 176.1(3) . .
C35 C29 C30 C26 -0.5(5) . .
C33 C29 C30 C26 179.8(3) . .
C20 C26 C30 C29 -0.8(5) . .
C34 C31 C32 C25 0.9(5) . .
C36 C31 C32 C25 -177.1(3) . .
C13 C25 C32 C31 0.9(5) . .
C30 C29 C33 F1A -85.3(9) . .
C35 C29 C33 F1A 95.0(9) . .
C30 C29 C33 F2B 123.0(7) . .
C35 C29 C33 F2B -56.7(8) . .
C30 C29 C33 F3B -18.2(8) . .
C35 C29 C33 F3B 162.1(7) . .
C30 C29 C33 F2A 145.9(6) . .
C35 C29 C33 F2A -33.8(7) . .
C30 C29 C33 F3A 39.6(6) . .
C35 C29 C33 F3A -140.1(5) . .
C30 C29 C33 F1B -122.7(4) . .
C35 C29 C33 F1B 57.7(5) . .
C32 C31 C34 C24 -1.4(6) . .
C36 C31 C34 C24 176.6(4) . .
C13 C24 C34 C31 0.1(6) . .
C20 C28 C35 C29 -0.2(5) . .
C30 C29 C35 C28 1.0(5) . .
C33 C29 C35 C28 -179.3(3) . .
C32 C31 C36 F2D -86.2(13) . .
C34 C31 C36 F2D 95.9(13) . .
C32 C31 C36 F1D 143.3(11) . .
C34 C31 C36 F1D -34.6(12) . .
C32 C31 C36 F1C -30.8(8) . .
C34 C31 C36 F1C 151.2(6) . .
C32 C31 C36 F2C 99.3(6) . .
C34 C31 C36 F2C -78.6(7) . .
C32 C31 C36 F3C -146.0(5) . .
C34 C31 C36 F3C 36.1(6) . .
C32 C31 C36 F3D 24.9(9) . .
C34 C31 C36 F3D -153.1(8) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 71615619
