#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557872.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_1557872
loop_
_publ_author_name
'Yan, Chenting'
'Takeshita, Masato'
'Nakatsuji, Jun-ya'
'Kurosaki, Akihiro'
'Sato, Kaoko'
'Shang, Rong'
'Nakamoto, Masaaki'
'Yamamoto, Yohsuke'
'Adachi, Yohei'
'Furukawa, Ko'
'Kishi, Ryohei'
'Nakano, Masayoshi'
_publ_section_title
;
 Synthesis and properties of hypervalent electron-rich pentacoordinate
 nitrogen compounds
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              5082
_journal_page_last               5088
_journal_paper_doi               10.1039/D0SC00002G
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C32 H33 F6 N O4'
_chemical_formula_weight         609.59
_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
;
2019-08-05 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                97.5670(10)
_cell_angle_beta                 107.7540(10)
_cell_angle_gamma                95.2740(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0890(4)
_cell_length_b                   11.8293(5)
_cell_length_c                   13.7884(6)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.21
_cell_volume                     1538.29(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_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  0.0452
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18837
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         1.754
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4319
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.760
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.163
_exptl_transmission_factor_max   0.00150
_exptl_transmission_factor_min   0.00087
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7482
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0406
_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)+(0.0434P)²+0.4645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6554
_reflns_number_total             7482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc00002g2.cif
_cod_data_source_block           2iPr_b
_cod_depositor_comments
;Adding full bibliography for 1557869--1557876.cif.

 Adding full bibliography for 1557869--1557876.cif.
;
_cod_database_code               1557872
_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   0.4319
_shelx_estimated_absorpt_t_max   0.7457
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
F1 F 0.1687(10) 0.6061(5) 0.2659(7) 0.0529(18) Uani 0.41(2) 1 d . U P A 1
F2 F 0.1981(9) 0.7754(8) 0.2431(7) 0.067(3) Uani 0.41(2) 1 d . U P A 1
F7 F 0.3109(9) 0.6586(10) 0.1950(6) 0.069(2) Uani 0.41(2) 1 d . U P A 1
F1A F 0.1382(9) 0.6308(10) 0.2840(7) 0.082(2) Uani 0.59(2) 1 d . U P A 2
F2A F 0.1975(4) 0.7851(5) 0.2367(4) 0.0307(9) Uani 0.59(2) 1 d . U P A 2
F7A F 0.2871(9) 0.6328(7) 0.2017(4) 0.0808(19) Uani 0.59(2) 1 d . U P A 2
F3 F 0.6076(6) 1.1516(7) 1.0119(7) 0.0534(15) Uani 0.50(3) 1 d . U P B 3
F4 F 0.8165(14) 1.2136(9) 1.0268(10) 0.074(2) Uani 0.50(3) 1 d . U P B 3
F5 F 0.7404(12) 1.0634(11) 1.0921(8) 0.0602(18) Uani 0.50(3) 1 d . U P B 3
F3A F 0.6117(8) 1.1654(9) 0.9996(8) 0.078(2) Uani 0.50(3) 1 d . U P B 4
F4A F 0.8334(12) 1.2010(11) 1.0402(10) 0.078(3) Uani 0.50(3) 1 d . U P B 4
F5A F 0.777(2) 1.0749(13) 1.0981(9) 0.089(3) Uani 0.50(3) 1 d . U P B 4
O1 O 0.84871(8) 0.64389(7) 0.88576(6) 0.02379(17) Uani 1 1 d . . . . .
O2 O 0.65073(8) 0.61803(7) 0.74931(6) 0.02281(17) Uani 1 1 d . . . . .
O3 O 0.82514(10) 0.95389(7) 0.54311(7) 0.02869(19) Uani 1 1 d . . . . .
O4 O 0.87589(9) 0.82449(7) 0.42913(6) 0.02308(17) Uani 1 1 d . . . . .
N1 N 0.70307(9) 0.80763(8) 0.65267(7) 0.01794(18) Uani 1 1 d . . . . .
C1 C 0.25506(13) 0.69337(10) 0.27280(10) 0.0314(3) Uani 1 1 d . . . . .
C2 C 0.37000(11) 0.72389(9) 0.37383(8) 0.0211(2) Uani 1 1 d . . . . .
C3 C 0.38472(11) 0.82929(9) 0.43696(9) 0.0212(2) Uani 1 1 d . . . . .
H3 H 0.3201 0.8820 0.4164 0.025 Uiso 1 1 calc R U . . .
C4 C 0.49363(11) 0.85750(9) 0.52984(8) 0.0200(2) Uani 1 1 d . . . . .
H4 H 0.5042 0.9300 0.5723 0.024 Uiso 1 1 calc R U . . .
C5 C 0.58792(10) 0.77981(9) 0.56138(8) 0.0176(2) Uani 1 1 d . . . . .
C6 C 0.82637(10) 0.75531(9) 0.65719(8) 0.0169(2) Uani 1 1 d . . . . .
C7 C 0.86910(10) 0.67912(9) 0.72632(8) 0.0173(2) Uani 1 1 d . . . . .
C8 C 0.99203(10) 0.63142(9) 0.73314(8) 0.0178(2) Uani 1 1 d . . . . .
H8 H 1.0234 0.5837 0.7835 0.021 Uiso 1 1 calc R U . . .
C9 C 1.07065(10) 0.65196(9) 0.66767(8) 0.0173(2) Uani 1 1 d . . . . .
C10 C 1.20263(11) 0.59413(9) 0.67539(8) 0.0191(2) Uani 1 1 d . . . . .
C11 C 1.26684(13) 0.61846(11) 0.59184(10) 0.0290(3) Uani 1 1 d . . . . .
H11A H 1.1990 0.5872 0.5236 0.043 Uiso 1 1 calc R U . . .
H11B H 1.3522 0.5820 0.6010 0.043 Uiso 1 1 calc R U . . .
H11C H 1.2905 0.7018 0.5974 0.043 Uiso 1 1 calc R U . . .
C12 C 0.72899(16) 1.11826(12) 1.01168(10) 0.0369(3) Uani 1 1 d . . . . .
C13 C 0.72108(13) 1.03747(10) 0.91673(9) 0.0255(2) Uani 1 1 d . . . . .
C14 C 0.59349(13) 0.97470(10) 0.85494(9) 0.0259(2) Uani 1 1 d . . . . .
H14 H 0.5109 0.9837 0.8729 0.031 Uiso 1 1 calc R U . . .
C15 C 0.58591(12) 0.89885(10) 0.76706(8) 0.0227(2) Uani 1 1 d . . . . .
H15 H 0.4982 0.8559 0.7252 0.027 Uiso 1 1 calc R U . . .
C16 C 0.70671(11) 0.88550(9) 0.74000(8) 0.0186(2) Uani 1 1 d . . . . .
C17 C 0.90534(11) 0.77931(9) 0.59344(8) 0.0179(2) Uani 1 1 d . . . . .
C18 C 1.02422(11) 0.72562(9) 0.59742(8) 0.0180(2) Uani 1 1 d . . . . .
H18 H 1.0745 0.7397 0.5511 0.022 Uiso 1 1 calc R U . . .
C19 C 0.77621(11) 0.64388(9) 0.78689(8) 0.0179(2) Uani 1 1 d . . . . .
C20 C 0.76466(13) 0.61700(11) 0.95212(9) 0.0268(2) Uani 1 1 d . . . . .
H20 H 0.6841 0.5557 0.9128 0.032 Uiso 1 1 calc R U . . .
C21 C 0.70944(17) 0.72527(13) 0.98509(11) 0.0399(3) Uani 1 1 d . . . . .
H21A H 0.6475 0.7499 0.9240 0.060 Uiso 1 1 calc R U . . .
H21B H 0.7884 0.7864 1.0206 0.060 Uiso 1 1 calc R U . . .
H21C H 0.6566 0.7097 1.0320 0.060 Uiso 1 1 calc R U . . .
C22 C 0.86096(18) 0.57294(17) 1.04137(12) 0.0488(4) Uani 1 1 d . . . . .
H22A H 0.8889 0.5006 1.0160 0.073 Uiso 1 1 calc R U . . .
H22B H 0.8120 0.5595 1.0911 0.073 Uiso 1 1 calc R U . . .
H22C H 0.9448 0.6300 1.0752 0.073 Uiso 1 1 calc R U . . .
C23 C 1.16517(13) 0.46346(10) 0.66324(10) 0.0280(2) Uani 1 1 d . . . . .
H23A H 1.0946 0.4345 0.5956 0.042 Uiso 1 1 calc R U . . .
H23B H 1.1272 0.4455 0.7178 0.042 Uiso 1 1 calc R U . . .
H23C H 1.2497 0.4267 0.6685 0.042 Uiso 1 1 calc R U . . .
C24 C 1.31206(12) 0.63959(11) 0.78176(9) 0.0288(3) Uani 1 1 d . . . . .
H24A H 1.3972 0.6036 0.7874 0.043 Uiso 1 1 calc R U . . .
H24B H 1.2736 0.6209 0.8359 0.043 Uiso 1 1 calc R U . . .
H24C H 1.3352 0.7233 0.7899 0.043 Uiso 1 1 calc R U . . .
C25 C 0.86386(11) 0.86347(9) 0.52109(8) 0.0199(2) Uani 1 1 d . . . . .
C26 C 0.82969(13) 0.89401(11) 0.34775(9) 0.0280(2) Uani 1 1 d . . . . .
H26 H 0.8547 0.9778 0.3779 0.034 Uiso 1 1 calc R U . . .
C27 C 0.67212(16) 0.86402(18) 0.29962(13) 0.0517(4) Uani 1 1 d . . . . .
H27A H 0.6387 0.9085 0.2440 0.078 Uiso 1 1 calc R U . . .
H27B H 0.6270 0.8825 0.3523 0.078 Uiso 1 1 calc R U . . .
H27C H 0.6484 0.7816 0.2714 0.078 Uiso 1 1 calc R U . . .
C28 C 0.90839(15) 0.86377(12) 0.27345(10) 0.0344(3) Uani 1 1 d . . . . .
H28A H 0.8854 0.7812 0.2457 0.052 Uiso 1 1 calc R U . . .
H28B H 1.0097 0.8827 0.3096 0.052 Uiso 1 1 calc R U . . .
H28C H 0.8815 0.9077 0.2167 0.052 Uiso 1 1 calc R U . . .
C29 C 0.46252(11) 0.64561(9) 0.40486(8) 0.0220(2) Uani 1 1 d . . . . .
H29 H 0.4520 0.5734 0.3620 0.026 Uiso 1 1 calc R U . . .
C30 C 0.56992(11) 0.67296(9) 0.49817(8) 0.0203(2) Uani 1 1 d . . . . .
H30 H 0.6321 0.6188 0.5196 0.024 Uiso 1 1 calc R U . . .
C31 C 0.83530(12) 0.94785(9) 0.80372(8) 0.0219(2) Uani 1 1 d . . . . .
H31 H 0.9185 0.9384 0.7867 0.026 Uiso 1 1 calc R U . . .
C32 C 0.84201(12) 1.02327(10) 0.89155(9) 0.0255(2) Uani 1 1 d . . . . .
H32 H 0.9297 1.0653 0.9345 0.031 Uiso 1 1 calc R 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'
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'
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
C19 O1 C20 115.79(8) . . ?
C25 O4 C26 117.00(8) . . ?
C5 N1 C16 124.47(8) . . ?
C5 N1 C6 118.24(8) . . ?
C16 N1 C6 117.28(8) . . ?
F2 C1 F1 113.1(5) . . ?
F7A C1 F2A 109.5(4) . . ?
F2 C1 F7 102.1(5) . . ?
F1 C1 F7 101.9(5) . . ?
F7A C1 F1A 106.5(4) . . ?
F2A C1 F1A 100.3(5) . . ?
F2 C1 C2 113.9(4) . . ?
F1 C1 C2 114.5(4) . . ?
F7A C1 C2 114.8(3) . . ?
F2A C1 C2 114.0(2) . . ?
F7 C1 C2 109.7(4) . . ?
F1A C1 C2 110.5(3) . . ?
C29 C2 C3 120.08(10) . . ?
C29 C2 C1 119.30(10) . . ?
C3 C2 C1 120.62(10) . . ?
C4 C3 C2 120.05(10) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.33(10) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C30 119.00(10) . . ?
C4 C5 N1 121.80(9) . . ?
C30 C5 N1 119.15(9) . . ?
C17 C6 C7 119.26(9) . . ?
C17 C6 N1 120.79(9) . . ?
C7 C6 N1 119.95(9) . . ?
C8 C7 C6 119.81(9) . . ?
C8 C7 C19 120.91(9) . . ?
C6 C7 C19 119.15(9) . . ?
C7 C8 C9 121.68(9) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C18 C9 C8 117.54(9) . . ?
C18 C9 C10 122.59(9) . . ?
C8 C9 C10 119.88(9) . . ?
C11 C10 C23 107.96(9) . . ?
C11 C10 C9 112.25(9) . . ?
C23 C10 C9 109.62(9) . . ?
C11 C10 C24 108.82(9) . . ?
C23 C10 C24 109.45(9) . . ?
C9 C10 C24 108.71(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F4 C12 F3 105.8(6) . . ?
F4A C12 F3A 107.8(7) . . ?
F4A C12 F5A 92.8(15) . . ?
F3A C12 F5A 116.2(13) . . ?
F4 C12 F5 117.4(9) . . ?
F3 C12 F5 93.7(7) . . ?
F4A C12 C13 114.0(6) . . ?
F4 C12 C13 112.7(6) . . ?
F3 C12 C13 114.2(3) . . ?
F3A C12 C13 111.3(4) . . ?
F5A C12 C13 113.3(6) . . ?
F5 C12 C13 111.6(5) . . ?
C32 C13 C14 119.94(10) . . ?
C32 C13 C12 119.89(12) . . ?
C14 C13 C12 120.15(11) . . ?
C13 C14 C15 120.32(11) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 120.17(11) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C31 119.07(10) . . ?
C15 C16 N1 121.55(10) . . ?
C31 C16 N1 119.33(9) . . ?
C6 C17 C18 120.05(9) . . ?
C6 C17 C25 120.11(9) . . ?
C18 C17 C25 119.83(9) . . ?
C9 C18 C17 121.51(9) . . ?
C9 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
O2 C19 O1 124.64(10) . . ?
O2 C19 C7 123.08(9) . . ?
O1 C19 C7 112.27(9) . . ?
O1 C20 C22 106.22(10) . . ?
O1 C20 C21 108.42(10) . . ?
C22 C20 C21 113.08(12) . . ?
O1 C20 H20 109.7 . . ?
C22 C20 H20 109.7 . . ?
C21 C20 H20 109.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C24 H24A 109.5 . . ?
C10 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C10 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 O4 124.82(10) . . ?
O3 C25 C17 124.50(10) . . ?
O4 C25 C17 110.68(9) . . ?
O4 C26 C28 105.65(9) . . ?
O4 C26 C27 107.88(10) . . ?
C28 C26 C27 113.25(12) . . ?
O4 C26 H26 110.0 . . ?
C28 C26 H26 110.0 . . ?
C27 C26 H26 110.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C2 119.92(10) . . ?
C30 C29 H29 120.0 . . ?
C2 C29 H29 120.0 . . ?
C29 C30 C5 120.60(9) . . ?
C29 C30 H30 119.7 . . ?
C5 C30 H30 119.7 . . ?
C32 C31 C16 120.38(10) . . ?
C32 C31 H31 119.8 . . ?
C16 C31 H31 119.8 . . ?
C13 C32 C31 120.09(11) . . ?
C13 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
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
F1 C1 1.262(8) . ?
F2 C1 1.226(10) . ?
F7 C1 1.390(6) . ?
F1A C1 1.394(7) . ?
F2A C1 1.358(5) . ?
F7A C1 1.277(6) . ?
F3 C12 1.322(6) . ?
F4 C12 1.318(10) . ?
F5 C12 1.337(10) . ?
F3A C12 1.328(7) . ?
F4A C12 1.295(9) . ?
F5A C12 1.331(11) . ?
O1 C19 1.3361(12) . ?
O1 C20 1.4690(13) . ?
O2 C19 1.2048(13) . ?
O3 C25 1.2053(13) . ?
O4 C25 1.3360(13) . ?
O4 C26 1.4653(13) . ?
N1 C5 1.4040(13) . ?
N1 C16 1.4051(13) . ?
N1 C6 1.4279(12) . ?
C1 C2 1.4904(15) . ?
C2 C29 1.3898(15) . ?
C2 C3 1.3912(15) . ?
C3 C4 1.3859(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.3973(14) . ?
C4 H4 0.9500 . ?
C5 C30 1.4005(14) . ?
C6 C17 1.3925(15) . ?
C6 C7 1.3978(14) . ?
C7 C8 1.3917(14) . ?
C7 C19 1.4989(14) . ?
C8 C9 1.4007(15) . ?
C8 H8 0.9500 . ?
C9 C18 1.3920(14) . ?
C9 C10 1.5337(14) . ?
C10 C11 1.5289(15) . ?
C10 C23 1.5318(16) . ?
C10 C24 1.5346(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.4921(16) . ?
C13 C32 1.3849(17) . ?
C13 C14 1.3868(18) . ?
C14 C15 1.3869(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.3953(15) . ?
C15 H15 0.9500 . ?
C16 C31 1.3990(15) . ?
C17 C18 1.3978(14) . ?
C17 C25 1.4984(14) . ?
C18 H18 0.9500 . ?
C20 C22 1.5043(17) . ?
C20 C21 1.5131(18) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C28 1.5032(18) . ?
C26 C27 1.512(2) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.3819(15) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.3862(15) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F2 C1 C2 C29 -165.9(5) . . . . ?
F1 C1 C2 C29 61.7(5) . . . . ?
F7A C1 C2 C29 -34.7(6) . . . . ?
F2A C1 C2 C29 -162.11(19) . . . . ?
F7 C1 C2 C29 -52.1(5) . . . . ?
F1A C1 C2 C29 85.8(7) . . . . ?
F2 C1 C2 C3 14.4(5) . . . . ?
F1 C1 C2 C3 -118.0(5) . . . . ?
F7A C1 C2 C3 145.6(6) . . . . ?
F2A C1 C2 C3 18.2(2) . . . . ?
F7 C1 C2 C3 128.1(5) . . . . ?
F1A C1 C2 C3 -93.9(7) . . . . ?
C29 C2 C3 C4 1.47(17) . . . . ?
C1 C2 C3 C4 -178.79(11) . . . . ?
C2 C3 C4 C5 -0.95(17) . . . . ?
C3 C4 C5 C30 -0.51(16) . . . . ?
C3 C4 C5 N1 177.08(10) . . . . ?
C16 N1 C5 C4 28.22(16) . . . . ?
C6 N1 C5 C4 -150.56(10) . . . . ?
C16 N1 C5 C30 -154.19(10) . . . . ?
C6 N1 C5 C30 27.02(14) . . . . ?
C5 N1 C6 C17 65.27(13) . . . . ?
C16 N1 C6 C17 -113.60(11) . . . . ?
C5 N1 C6 C7 -114.82(11) . . . . ?
C16 N1 C6 C7 66.31(13) . . . . ?
C17 C6 C7 C8 2.18(15) . . . . ?
N1 C6 C7 C8 -177.73(9) . . . . ?
C17 C6 C7 C19 -173.69(9) . . . . ?
N1 C6 C7 C19 6.40(14) . . . . ?
C6 C7 C8 C9 -4.06(15) . . . . ?
C19 C7 C8 C9 171.73(9) . . . . ?
C7 C8 C9 C18 2.28(15) . . . . ?
C7 C8 C9 C10 -177.83(9) . . . . ?
C18 C9 C10 C11 -5.09(14) . . . . ?
C8 C9 C10 C11 175.03(10) . . . . ?
C18 C9 C10 C23 -125.06(11) . . . . ?
C8 C9 C10 C23 55.06(12) . . . . ?
C18 C9 C10 C24 115.34(11) . . . . ?
C8 C9 C10 C24 -64.54(12) . . . . ?
F4A C12 C13 C32 26.4(8) . . . . ?
F4 C12 C13 C32 39.6(7) . . . . ?
F3 C12 C13 C32 160.4(5) . . . . ?
F3A C12 C13 C32 148.6(7) . . . . ?
F5A C12 C13 C32 -78.1(11) . . . . ?
F5 C12 C13 C32 -94.9(5) . . . . ?
F4A C12 C13 C14 -155.1(8) . . . . ?
F4 C12 C13 C14 -141.8(7) . . . . ?
F3 C12 C13 C14 -21.0(5) . . . . ?
F3A C12 C13 C14 -32.8(7) . . . . ?
F5A C12 C13 C14 100.4(11) . . . . ?
F5 C12 C13 C14 83.7(5) . . . . ?
C32 C13 C14 C15 -0.93(18) . . . . ?
C12 C13 C14 C15 -179.50(11) . . . . ?
C13 C14 C15 C16 -0.23(17) . . . . ?
C14 C15 C16 C31 1.23(16) . . . . ?
C14 C15 C16 N1 178.66(10) . . . . ?
C5 N1 C16 C15 32.49(15) . . . . ?
C6 N1 C16 C15 -148.72(10) . . . . ?
C5 N1 C16 C31 -150.08(10) . . . . ?
C6 N1 C16 C31 28.71(14) . . . . ?
C7 C6 C17 C18 1.33(15) . . . . ?
N1 C6 C17 C18 -178.76(9) . . . . ?
C7 C6 C17 C25 -178.13(9) . . . . ?
N1 C6 C17 C25 1.78(15) . . . . ?
C8 C9 C18 C17 1.33(15) . . . . ?
C10 C9 C18 C17 -178.56(9) . . . . ?
C6 C17 C18 C9 -3.14(15) . . . . ?
C25 C17 C18 C9 176.33(9) . . . . ?
C20 O1 C19 O2 -3.97(15) . . . . ?
C20 O1 C19 C7 176.50(9) . . . . ?
C8 C7 C19 O2 -132.17(11) . . . . ?
C6 C7 C19 O2 43.65(15) . . . . ?
C8 C7 C19 O1 47.37(13) . . . . ?
C6 C7 C19 O1 -136.81(10) . . . . ?
C19 O1 C20 C22 156.55(12) . . . . ?
C19 O1 C20 C21 -81.63(13) . . . . ?
C26 O4 C25 O3 -4.14(16) . . . . ?
C26 O4 C25 C17 175.92(9) . . . . ?
C6 C17 C25 O3 42.24(16) . . . . ?
C18 C17 C25 O3 -137.23(12) . . . . ?
C6 C17 C25 O4 -137.82(10) . . . . ?
C18 C17 C25 O4 42.71(13) . . . . ?
C25 O4 C26 C28 156.05(10) . . . . ?
C25 O4 C26 C27 -82.54(14) . . . . ?
C3 C2 C29 C30 -0.51(17) . . . . ?
C1 C2 C29 C30 179.75(11) . . . . ?
C2 C29 C30 C5 -0.96(17) . . . . ?
C4 C5 C30 C29 1.47(16) . . . . ?
N1 C5 C30 C29 -176.18(10) . . . . ?
C15 C16 C31 C32 -1.08(16) . . . . ?
N1 C16 C31 C32 -178.57(10) . . . . ?
C14 C13 C32 C31 1.09(18) . . . . ?
C12 C13 C32 C31 179.65(11) . . . . ?
C16 C31 C32 C13 -0.07(17) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306309
