#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052633.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_7052633
loop_
_publ_author_name
'Saad, Ali'
'Jeannin, Olivier'
'Fourmigué, Marc'
_publ_section_title
;
 A binaphthol-substituted tetrathiafulvalene with axial chirality and
 its enantiopure TCNQF4 charge-transfer salts
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1004
_journal_paper_doi               10.1039/c1nj20034h
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         '2(C30 H20 O2 S6), C2 H3 N'
_chemical_formula_sum            'C62 H43 N O4 S12'
_chemical_formula_weight         1250.69
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 93.600(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   46.597(4)
_cell_length_b                   8.8358(7)
_cell_length_c                   13.4499(9)
_cell_measurement_reflns_used    1727
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      2.35
_cell_volume                     5526.7(7)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.1485
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16538
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         9752
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1073P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                5150
_reflns_number_total             9752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20034h.txt
_cod_data_source_block           -R--1
_cod_original_sg_symbol_Hall     C2y
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7052633
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.44225(6) 1.1270(4) 0.78698(19) 0.0522(8) Uani 1 1 d . . .
S2 S 0.38453(6) 0.9909(4) 0.7613(2) 0.0623(9) Uani 1 1 d . . .
S3 S 0.39322(6) 1.0291(5) 0.5092(2) 0.0651(10) Uani 1 1 d . . .
S4 S 0.45083(5) 1.1526(4) 0.57282(18) 0.0500(8) Uani 1 1 d . . .
S5 S 0.50975(5) 1.3385(4) 0.62420(17) 0.0446(7) Uani 1 1 d . A .
S6 S 0.49970(5) 1.3338(4) 0.83885(16) 0.0398(7) Uani 1 1 d . A .
O1 O 0.58268(12) 1.3384(8) 0.6592(4) 0.0351(15) Uani 1 1 d . . .
O2 O 0.58163(12) 1.4290(8) 0.8807(4) 0.0328(16) Uani 1 1 d . A .
C1 C 0.46264(19) 1.1998(13) 0.6964(7) 0.041(3) Uani 1 1 d . A .
C2 C 0.4136(2) 1.0702(12) 0.7055(8) 0.041(3) Uani 1 1 d . A .
C3 C 0.3749(8) 0.856(4) 0.6892(19) 0.063(10) Uiso 0.43(4) 1 d PD A 1
H3A H 0.3901 0.7805 0.6910 0.076 Uiso 0.43(4) 1 calc PR A 1
H3B H 0.3579 0.8085 0.7133 0.076 Uiso 0.43(4) 1 calc PR A 1
C4 C 0.3684(8) 0.906(4) 0.581(2) 0.068(11) Uiso 0.43(4) 1 d PD A 1
H4A H 0.3501 0.9585 0.5795 0.081 Uiso 0.43(4) 1 calc PR A 1
H4B H 0.3652 0.8145 0.5423 0.081 Uiso 0.43(4) 1 calc PR A 1
C3A C 0.3650(5) 0.895(3) 0.653(2) 0.067(8) Uiso 0.57(4) 1 d PD A 2
H3A1 H 0.3580 0.7984 0.6760 0.080 Uiso 0.57(4) 1 calc PR A 2
H3A2 H 0.3483 0.9555 0.6331 0.080 Uiso 0.57(4) 1 calc PR A 2
C4A C 0.3809(5) 0.863(3) 0.5589(13) 0.055(7) Uiso 0.57(4) 1 d PD A 2
H4A1 H 0.3681 0.8130 0.5100 0.066 Uiso 0.57(4) 1 calc PR A 2
H4A2 H 0.3971 0.7966 0.5752 0.066 Uiso 0.57(4) 1 calc PR A 2
C5 C 0.4176(2) 1.0846(14) 0.6082(9) 0.051(3) Uani 1 1 d . A .
C6 C 0.48619(18) 1.2840(12) 0.7169(6) 0.035(2) Uani 1 1 d . . .
C7 C 0.53663(18) 1.4174(12) 0.7090(7) 0.037(2) Uani 1 1 d . . .
C8 C 0.5321(2) 1.4137(13) 0.8056(7) 0.040(3) Uani 1 1 d . A .
C9 C 0.56376(18) 1.4668(13) 0.6604(7) 0.040(3) Uani 1 1 d . A .
H9A H 0.5590 1.5017 0.5930 0.048 Uiso 1 1 calc R . .
H9B H 0.5730 1.5491 0.6980 0.048 Uiso 1 1 calc R . .
C10 C 0.55236(16) 1.4764(13) 0.8871(7) 0.036(2) Uani 1 1 d . . .
H10A H 0.5516 1.5861 0.8845 0.043 Uiso 1 1 calc R A .
H10B H 0.5458 1.4451 0.9509 0.043 Uiso 1 1 calc R . .
C11 C 0.61106(18) 1.3758(12) 0.6806(6) 0.034(2) Uani 1 1 d . . .
C12 C 0.6253(2) 1.4672(12) 0.6144(7) 0.037(2) Uani 1 1 d . . .
H12 H 0.6155 1.5071 0.5580 0.044 Uiso 1 1 calc R . .
C13 C 0.65426(19) 1.4972(12) 0.6347(7) 0.039(2) Uani 1 1 d . . .
H13 H 0.6641 1.5538 0.5895 0.046 Uiso 1 1 calc R . .
C14 C 0.66890(18) 1.4447(11) 0.7210(7) 0.035(2) Uani 1 1 d . . .
C15 C 0.6982(2) 1.4769(13) 0.7459(8) 0.047(3) Uani 1 1 d . . .
H15 H 0.7083 1.5336 0.7014 0.056 Uiso 1 1 calc R . .
C16 C 0.7121(2) 1.4300(14) 0.8300(9) 0.055(3) Uani 1 1 d . . .
H16 H 0.7313 1.4556 0.8442 0.066 Uiso 1 1 calc R . .
C17 C 0.69754(18) 1.3424(13) 0.8960(7) 0.042(3) Uani 1 1 d . . .
H17 H 0.7072 1.3084 0.9544 0.051 Uiso 1 1 calc R . .
C18 C 0.66969(18) 1.3058(12) 0.8770(7) 0.036(2) Uani 1 1 d . . .
H18 H 0.6603 1.2480 0.9229 0.043 Uiso 1 1 calc R . .
C19 C 0.65416(18) 1.3550(12) 0.7865(6) 0.033(2) Uani 1 1 d . . .
C20 C 0.62432(17) 1.3164(11) 0.7664(6) 0.028(2) Uani 1 1 d . . .
C21 C 0.60886(16) 1.2180(11) 0.8343(6) 0.025(2) Uani 1 1 d . A .
C22 C 0.61532(16) 1.0604(11) 0.8419(6) 0.025(2) Uani 1 1 d . . .
C23 C 0.63386(18) 0.9881(12) 0.7790(7) 0.034(2) Uani 1 1 d . . .
H23 H 0.6436 1.0460 0.7342 0.040 Uiso 1 1 calc R . .
C24 C 0.63798(19) 0.8376(14) 0.7815(7) 0.041(2) Uani 1 1 d . . .
H24 H 0.6501 0.7933 0.7376 0.049 Uiso 1 1 calc R . .
C25 C 0.6241(2) 0.7456(12) 0.8498(8) 0.040(2) Uani 1 1 d . . .
H25 H 0.6269 0.6414 0.8508 0.048 Uiso 1 1 calc R . .
C26 C 0.60664(18) 0.8128(12) 0.9142(7) 0.035(2) Uani 1 1 d . . .
H26 H 0.5978 0.7534 0.9605 0.042 Uiso 1 1 calc R . .
C27 C 0.60147(16) 0.9712(11) 0.9124(6) 0.026(2) Uani 1 1 d . . .
C28 C 0.58235(18) 1.0381(12) 0.9735(6) 0.032(2) Uani 1 1 d . . .
H28 H 0.5742 0.9802 1.0221 0.039 Uiso 1 1 calc R . .
C29 C 0.57536(19) 1.1839(13) 0.9641(6) 0.036(3) Uani 1 1 d . A .
H29 H 0.5620 1.2260 1.0047 0.043 Uiso 1 1 calc R . .
C30 C 0.58832(17) 1.2754(10) 0.8919(6) 0.023(2) Uani 1 1 d . . .
S1B S 0.53500(5) 1.6950(4) 0.35743(17) 0.0491(8) Uani 1 1 d . . .
S2B S 0.47656(6) 1.8021(5) 0.3894(2) 0.0695(11) Uani 1 1 d . . .
S3B S 0.47335(5) 1.8857(4) 0.1364(2) 0.0512(8) Uani 1 1 d . . .
S4B S 0.53061(5) 1.7391(3) 0.13929(18) 0.0417(7) Uani 1 1 d . . .
S5B S 0.58911(5) 1.5281(4) 0.12609(18) 0.0469(8) Uani 1 1 d . . .
S6B S 0.59013(5) 1.4901(4) 0.34418(19) 0.0496(8) Uani 1 1 d . . .
O2B O 0.66084(12) 1.4821(9) 0.3732(5) 0.0434(19) Uani 1 1 d . . .
O1B O 0.67156(14) 1.4130(10) 0.1589(5) 0.052(2) Uani 1 1 d . . .
C1B C 0.54870(17) 1.6553(13) 0.2401(6) 0.036(3) Uani 1 1 d . . .
C2B C 0.50285(17) 1.7705(13) 0.3028(7) 0.042(3) Uani 1 1 d . . .
C3B C 0.4494(2) 1.9151(14) 0.3183(9) 0.055(3) Uani 1 1 d . . .
H3B1 H 0.4342 1.8482 0.2924 0.066 Uiso 1 1 calc R . .
H3B2 H 0.4410 1.9859 0.3633 0.066 Uiso 1 1 calc R . .
C4B C 0.4607(2) 2.0021(14) 0.2331(7) 0.045(3) Uani 1 1 d . . .
H4B1 H 0.4763 2.0665 0.2587 0.053 Uiso 1 1 calc R . .
H4B2 H 0.4455 2.0671 0.2048 0.053 Uiso 1 1 calc R . .
C5B C 0.50113(19) 1.7919(12) 0.2047(7) 0.036(2) Uani 1 1 d . . .
C6B C 0.57264(19) 1.5700(13) 0.2365(7) 0.039(3) Uani 1 1 d . . .
C7B C 0.6188(2) 1.4259(13) 0.1907(8) 0.047(3) Uani 1 1 d . . .
C8B C 0.61868(18) 1.4156(13) 0.2856(8) 0.044(3) Uani 1 1 d . . .
C9B C 0.6430(2) 1.3695(15) 0.1263(8) 0.053(3) Uani 1 1 d . . .
H9B1 H 0.6422 1.2598 0.1237 0.063 Uiso 1 1 calc R . .
H9B2 H 0.6391 1.4064 0.0589 0.063 Uiso 1 1 calc R . .
C10B C 0.64359(19) 1.3595(15) 0.3521(8) 0.052(3) Uani 1 1 d . . .
H10C H 0.6368 1.3171 0.4129 0.062 Uiso 1 1 calc R . .
H10D H 0.6541 1.2819 0.3185 0.062 Uiso 1 1 calc R . .
C11B C 0.6764(2) 1.5654(15) 0.1593(8) 0.049(3) Uani 1 1 d . . .
C12B C 0.6650(2) 1.6624(16) 0.0812(8) 0.060(4) Uani 1 1 d . . .
H12B H 0.6531 1.6217 0.0298 0.072 Uiso 1 1 calc R . .
C14B C 0.68912(19) 1.8773(14) 0.1565(8) 0.045(3) Uani 1 1 d . . .
C13B C 0.6711(2) 1.8130(16) 0.0805(9) 0.060(4) Uani 1 1 d . . .
H13B H 0.6633 1.8737 0.0292 0.072 Uiso 1 1 calc R . .
C15B C 0.6947(2) 2.0338(17) 0.1570(9) 0.062(4) Uani 1 1 d . . .
H15B H 0.6869 2.0935 0.1053 0.074 Uiso 1 1 calc R . .
C16B C 0.7107(3) 2.0972(16) 0.2284(10) 0.070(4) Uani 1 1 d . . .
H16B H 0.7144 2.2007 0.2271 0.083 Uiso 1 1 calc R . .
C17B C 0.7224(3) 2.0087(15) 0.3067(10) 0.062(3) Uani 1 1 d . . .
H17B H 0.7338 2.0548 0.3573 0.075 Uiso 1 1 calc R . .
C18B C 0.7177(2) 1.8572(15) 0.3113(8) 0.050(3) Uani 1 1 d . . .
H18B H 0.7255 1.8016 0.3651 0.060 Uiso 1 1 calc R . .
C19B C 0.70038(19) 1.7820(13) 0.2326(7) 0.042(3) Uani 1 1 d . . .
C20B C 0.69491(18) 1.6238(13) 0.2339(7) 0.037(3) Uani 1 1 d . . .
C21B C 0.70745(19) 1.5229(12) 0.3164(6) 0.036(2) Uani 1 1 d . . .
C22B C 0.73819(17) 1.4972(14) 0.3291(7) 0.039(3) Uani 1 1 d . . .
C23B C 0.7580(2) 1.5691(14) 0.2686(8) 0.048(3) Uani 1 1 d . . .
H23B H 0.7512 1.6335 0.2178 0.058 Uiso 1 1 calc R . .
C24B C 0.7874(2) 1.5446(16) 0.2844(8) 0.062(4) Uani 1 1 d . . .
H24B H 0.8002 1.5927 0.2444 0.074 Uiso 1 1 calc R . .
C25B C 0.7976(2) 1.4487(15) 0.3594(9) 0.061(4) Uani 1 1 d . . .
H25B H 0.8173 1.4359 0.3707 0.074 Uiso 1 1 calc R . .
C26B C 0.7798(2) 1.3731(15) 0.4170(8) 0.051(3) Uani 1 1 d . . .
H26B H 0.7873 1.3048 0.4644 0.061 Uiso 1 1 calc R . .
C27B C 0.74889(19) 1.3976(13) 0.4054(7) 0.040(3) Uani 1 1 d . . .
C28B C 0.72935(18) 1.3232(13) 0.4670(6) 0.037(2) Uani 1 1 d . . .
H28B H 0.7363 1.2549 0.5154 0.045 Uiso 1 1 calc R . .
C29B C 0.70000(18) 1.3523(13) 0.4549(6) 0.040(3) Uani 1 1 d . . .
H29B H 0.6874 1.3063 0.4965 0.048 Uiso 1 1 calc R . .
C30B C 0.68970(17) 1.4504(12) 0.3806(7) 0.034(2) Uani 1 1 d . . .
N1C N 0.7431(4) 1.622(3) 0.0302(12) 0.161(8) Uani 1 1 d . . .
C1C C 0.7334(4) 1.705(3) -0.0288(14) 0.114(6) Uani 1 1 d . . .
C2C C 0.7188(4) 1.814(3) -0.0989(14) 0.152(8) Uiso 1 1 d . . .
H2C1 H 0.7058 1.8760 -0.0636 0.228 Uiso 1 1 calc R . .
H2C2 H 0.7082 1.7602 -0.1510 0.228 Uiso 1 1 calc R . .
H2C3 H 0.7328 1.8778 -0.1273 0.228 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
C1 S1 C2 95.6(5) . . ?
C3 S2 C2 103.7(11) . . ?
C3 S2 C3A 22.6(13) . . ?
C2 S2 C3A 101.4(8) . . ?
C4A S3 C5 99.0(8) . . ?
C4A S3 C4 24.0(12) . . ?
C5 S3 C4 99.2(9) . . ?
C5 S4 C1 93.0(5) . . ?
C6 S5 C7 95.6(4) . . ?
C8 S6 C6 97.2(5) . . ?
C11 O1 C9 112.9(8) . . ?
C30 O2 C10 118.9(7) . . ?
C6 C1 S1 123.1(7) . . ?
C6 C1 S4 121.7(7) . . ?
S1 C1 S4 115.2(6) . . ?
C5 C2 S2 128.4(8) . . ?
C5 C2 S1 116.0(7) . . ?
S2 C2 S1 115.5(6) . . ?
C4 C3 S2 113(3) . . ?
C4 C3 H3A 108.9 . . ?
S2 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
S2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 S3 124(2) . . ?
C3 C4 H4A 106.3 . . ?
S3 C4 H4A 106.3 . . ?
C3 C4 H4B 106.3 . . ?
S3 C4 H4B 106.3 . . ?
H4A C4 H4B 106.4 . . ?
C4A C3A S2 119.3(17) . . ?
C4A C3A H3A1 107.5 . . ?
S2 C3A H3A1 107.5 . . ?
C4A C3A H3A2 107.5 . . ?
S2 C3A H3A2 107.5 . . ?
H3A1 C3A H3A2 107.0 . . ?
C3A C4A S3 111(2) . . ?
C3A C4A H4A1 109.4 . . ?
S3 C4A H4A1 109.4 . . ?
C3A C4A H4A2 109.4 . . ?
S3 C4A H4A2 109.4 . . ?
H4A1 C4A H4A2 108.0 . . ?
C2 C5 S4 118.6(8) . . ?
C2 C5 S3 126.0(8) . . ?
S4 C5 S3 115.3(6) . . ?
C1 C6 S6 124.4(7) . . ?
C1 C6 S5 122.7(7) . . ?
S6 C6 S5 112.5(5) . . ?
C8 C7 C9 127.7(9) . . ?
C8 C7 S5 118.0(7) . . ?
C9 C7 S5 114.0(7) . . ?
C7 C8 C10 125.0(9) . . ?
C7 C8 S6 116.8(8) . . ?
C10 C8 S6 118.2(7) . . ?
O1 C9 C7 107.7(8) . . ?
O1 C9 H9A 110.2 . . ?
C7 C9 H9A 110.2 . . ?
O1 C9 H9B 110.2 . . ?
C7 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
O2 C10 C8 113.7(7) . . ?
O2 C10 H10A 108.8 . . ?
C8 C10 H10A 108.8 . . ?
O2 C10 H10B 108.8 . . ?
C8 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
O1 C11 C20 117.3(8) . . ?
O1 C11 C12 119.5(8) . . ?
C20 C11 C12 123.2(8) . . ?
C13 C12 C11 118.6(9) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 121.4(8) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C19 118.8(8) . . ?
C13 C14 C15 123.1(9) . . ?
C19 C14 C15 118.1(9) . . ?
C16 C15 C14 123.2(10) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C15 C16 C17 119.0(9) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 121.2(9) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.9(9) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C20 121.5(8) . . ?
C14 C19 C18 117.5(8) . . ?
C20 C19 C18 120.9(8) . . ?
C11 C20 C19 116.3(8) . . ?
C11 C20 C21 122.0(7) . . ?
C19 C20 C21 121.6(8) . . ?
C30 C21 C22 118.3(8) . . ?
C30 C21 C20 121.2(9) . . ?
C22 C21 C20 120.5(8) . . ?
C23 C22 C27 118.3(9) . . ?
C23 C22 C21 122.5(8) . . ?
C27 C22 C21 119.1(8) . . ?
C24 C23 C22 121.9(9) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 121.0(9) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 118.6(10) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 121.7(9) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C28 C27 C22 119.8(9) . . ?
C28 C27 C26 121.7(9) . . ?
C22 C27 C26 118.4(8) . . ?
C29 C28 C27 121.4(9) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 120.0(9) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C21 C30 O2 117.3(8) . . ?
C21 C30 C29 121.2(9) . . ?
O2 C30 C29 121.5(8) . . ?
C2B S1B C1B 92.7(4) . . ?
C2B S2B C3B 103.1(5) . . ?
C5B S3B C4B 99.1(5) . . ?
C1B S4B C5B 94.6(4) . . ?
C6B S5B C7B 93.5(5) . . ?
C8B S6B C6B 96.2(5) . . ?
C10B O2B C30B 114.5(8) . . ?
C11B O1B C9B 114.6(9) . . ?
C6B C1B S4B 125.3(7) . . ?
C6B C1B S1B 119.1(7) . . ?
S4B C1B S1B 115.5(5) . . ?
C5B C2B S1B 117.8(7) . . ?
C5B C2B S2B 129.1(7) . . ?
S1B C2B S2B 113.1(5) . . ?
C4B C3B S2B 114.4(7) . . ?
C4B C3B H3B1 108.6 . . ?
S2B C3B H3B1 108.6 . . ?
C4B C3B H3B2 108.6 . . ?
S2B C3B H3B2 108.6 . . ?
H3B1 C3B H3B2 107.6 . . ?
C3B C4B S3B 114.1(9) . . ?
C3B C4B H4B1 108.7 . . ?
S3B C4B H4B1 108.7 . . ?
C3B C4B H4B2 108.7 . . ?
S3B C4B H4B2 108.7 . . ?
H4B1 C4B H4B2 107.6 . . ?
C2B C5B S4B 117.6(7) . . ?
C2B C5B S3B 125.8(7) . . ?
S4B C5B S3B 116.3(5) . . ?
C1B C6B S5B 123.7(7) . . ?
C1B C6B S6B 122.3(7) . . ?
S5B C6B S6B 114.0(5) . . ?
C8B C7B C9B 125.8(10) . . ?
C8B C7B S5B 117.3(8) . . ?
C9B C7B S5B 116.8(8) . . ?
C7B C8B C10B 124.4(9) . . ?
C7B C8B S6B 118.8(8) . . ?
C10B C8B S6B 116.3(8) . . ?
O1B C9B C7B 116.0(9) . . ?
O1B C9B H9B1 108.3 . . ?
C7B C9B H9B1 108.3 . . ?
O1B C9B H9B2 108.3 . . ?
C7B C9B H9B2 108.3 . . ?
H9B1 C9B H9B2 107.4 . . ?
O2B C10B C8B 106.5(10) . . ?
O2B C10B H10C 110.4 . . ?
C8B C10B H10C 110.4 . . ?
O2B C10B H10D 110.4 . . ?
C8B C10B H10D 110.4 . . ?
H10C C10B H10D 108.6 . . ?
O1B C11B C20B 117.7(10) . . ?
O1B C11B C12B 122.3(10) . . ?
C20B C11B C12B 119.7(12) . . ?
C13B C12B C11B 121.4(11) . . ?
C13B C12B H12B 119.3 . . ?
C11B C12B H12B 119.3 . . ?
C13B C14B C19B 117.9(11) . . ?
C13B C14B C15B 120.3(10) . . ?
C19B C14B C15B 121.7(10) . . ?
C12B C13B C14B 120.5(11) . . ?
C12B C13B H13B 119.7 . . ?
C14B C13B H13B 119.7 . . ?
C16B C15B C14B 121.5(12) . . ?
C16B C15B H15B 119.2 . . ?
C14B C15B H15B 119.2 . . ?
C15B C16B C17B 119.5(14) . . ?
C15B C16B H16B 120.2 . . ?
C17B C16B H16B 120.2 . . ?
C18B C17B C16B 122.0(12) . . ?
C18B C17B H17B 119.0 . . ?
C16B C17B H17B 119.0 . . ?
C17B C18B C19B 120.1(11) . . ?
C17B C18B H18B 119.9 . . ?
C19B C18B H18B 119.9 . . ?
C14B C19B C20B 122.7(10) . . ?
C14B C19B C18B 115.0(11) . . ?
C20B C19B C18B 122.2(10) . . ?
C11B C20B C19B 117.5(9) . . ?
C11B C20B C21B 120.5(10) . . ?
C19B C20B C21B 121.9(9) . . ?
C30B C21B C22B 118.5(8) . . ?
C30B C21B C20B 120.7(8) . . ?
C22B C21B C20B 120.9(8) . . ?
C27B C22B C23B 118.8(8) . . ?
C27B C22B C21B 118.9(8) . . ?
C23B C22B C21B 122.4(9) . . ?
C24B C23B C22B 120.9(10) . . ?
C24B C23B H23B 119.6 . . ?
C22B C23B H23B 119.6 . . ?
C25B C24B C23B 119.8(10) . . ?
C25B C24B H24B 120.1 . . ?
C23B C24B H24B 120.1 . . ?
C26B C25B C24B 122.0(10) . . ?
C26B C25B H25B 119.0 . . ?
C24B C25B H25B 119.0 . . ?
C25B C26B C27B 120.4(10) . . ?
C25B C26B H26B 119.8 . . ?
C27B C26B H26B 119.8 . . ?
C22B C27B C28B 119.8(8) . . ?
C22B C27B C26B 118.1(9) . . ?
C28B C27B C26B 122.1(9) . . ?
C29B C28B C27B 120.3(9) . . ?
C29B C28B H28B 119.9 . . ?
C27B C28B H28B 119.9 . . ?
C30B C29B C28B 119.6(9) . . ?
C30B C29B H29B 120.2 . . ?
C28B C29B H29B 120.2 . . ?
O2B C30B C29B 118.3(8) . . ?
O2B C30B C21B 118.7(8) . . ?
C29B C30B C21B 123.0(8) . . ?
N1C C1C C2C 175(2) . . ?
C1C C2C H2C1 109.5 . . ?
C1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
C1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
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
S1 C1 1.716(10) . ?
S1 C2 1.746(11) . ?
S2 C3 1.58(3) . ?
S2 C2 1.738(10) . ?
S2 C3A 1.88(3) . ?
S3 C4A 1.72(2) . ?
S3 C5 1.766(11) . ?
S3 C4 1.90(4) . ?
S4 C5 1.753(10) . ?
S4 C1 1.768(10) . ?
S5 C6 1.778(9) . ?
S5 C7 1.782(9) . ?
S6 C8 1.752(10) . ?
S6 C6 1.775(9) . ?
O1 C11 1.376(10) . ?
O1 C9 1.438(12) . ?
O2 C30 1.398(11) . ?
O2 C10 1.435(9) . ?
C1 C6 1.340(13) . ?
C2 C5 1.339(14) . ?
C3 C4 1.53(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3A C4A 1.53(2) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C7 C8 1.329(13) . ?
C7 C9 1.524(13) . ?
C8 C10 1.505(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C20 1.378(12) . ?
C11 C12 1.399(13) . ?
C12 C13 1.387(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(13) . ?
C13 H13 0.9300 . ?
C14 C19 1.397(13) . ?
C14 C15 1.416(13) . ?
C15 C16 1.334(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.346(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.444(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.441(11) . ?
C20 C21 1.480(12) . ?
C21 C30 1.366(11) . ?
C21 C22 1.427(13) . ?
C22 C23 1.401(12) . ?
C22 C27 1.419(12) . ?
C23 C24 1.344(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.412(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.362(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.420(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(12) . ?
C28 C29 1.333(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.427(12) . ?
C29 H29 0.9300 . ?
S1B C2B 1.758(9) . ?
S1B C1B 1.774(9) . ?
S2B C2B 1.765(9) . ?
S2B C3B 1.832(11) . ?
S3B C5B 1.748(9) . ?
S3B C4B 1.787(11) . ?
S4B C1B 1.719(9) . ?
S4B C5B 1.741(10) . ?
S5B C6B 1.754(9) . ?
S5B C7B 1.826(11) . ?
S6B C8B 1.719(10) . ?
S6B C6B 1.764(10) . ?
O2B C10B 1.368(13) . ?
O2B C30B 1.371(10) . ?
O1B C11B 1.365(13) . ?
O1B C9B 1.426(11) . ?
C1B C6B 1.349(12) . ?
C2B C5B 1.330(12) . ?
C3B C4B 1.502(15) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C7B C8B 1.280(14) . ?
C7B C9B 1.548(14) . ?
C8B C10B 1.504(14) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B C20B 1.382(14) . ?
C11B C12B 1.431(15) . ?
C12B C13B 1.361(17) . ?
C12B H12B 0.9300 . ?
C14B C13B 1.400(15) . ?
C14B C19B 1.402(14) . ?
C14B C15B 1.408(17) . ?
C13B H13B 0.9300 . ?
C15B C16B 1.305(16) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.394(16) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.359(17) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.451(15) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.421(15) . ?
C20B C21B 1.511(13) . ?
C21B C30B 1.389(13) . ?
C21B C22B 1.450(11) . ?
C22B C27B 1.418(14) . ?
C22B C23B 1.418(14) . ?
C23B C24B 1.391(13) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.379(15) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.347(15) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.453(12) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.429(13) . ?
C28B C29B 1.391(12) . ?
C28B H28B 0.9300 . ?
C29B C30B 1.386(13) . ?
C29B H29B 0.9300 . ?
N1C C1C 1.15(2) . ?
C1C C2C 1.49(3) . ?
C2C H2C1 0.9600 . ?
C2C H2C2 0.9600 . ?
C2C H2C3 0.9600 . ?
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
C2 S1 C1 C6 168.9(9) . . . . ?
C2 S1 C1 S4 -12.3(7) . . . . ?
C5 S4 C1 C6 -168.5(9) . . . . ?
C5 S4 C1 S1 12.8(7) . . . . ?
C3 S2 C2 C5 35.1(18) . . . . ?
C3A S2 C2 C5 12.0(15) . . . . ?
C3 S2 C2 S1 -140.2(16) . . . . ?
C3A S2 C2 S1 -163.3(11) . . . . ?
C1 S1 C2 C5 6.5(10) . . . . ?
C1 S1 C2 S2 -177.5(6) . . . . ?
C2 S2 C3 C4 -55(3) . . . . ?
C3A S2 C3 C4 31(3) . . . . ?
S2 C3 C4 S3 49(5) . . . . ?
C4A S3 C4 C3 81(4) . . . . ?
C5 S3 C4 C3 -11(4) . . . . ?
C3 S2 C3A C4A -80(4) . . . . ?
C2 S2 C3A C4A 18(3) . . . . ?
S2 C3A C4A S3 -59(3) . . . . ?
C5 S3 C4A C3A 64(2) . . . . ?
C4 S3 C4A C3A -28(2) . . . . ?
S2 C2 C5 S4 -173.7(7) . . . . ?
S1 C2 C5 S4 1.6(13) . . . . ?
S2 C2 C5 S3 1.8(17) . . . . ?
S1 C2 C5 S3 177.1(7) . . . . ?
C1 S4 C5 C2 -8.6(10) . . . . ?
C1 S4 C5 S3 175.4(7) . . . . ?
C4A S3 C5 C2 -38.8(14) . . . . ?
C4 S3 C5 C2 -14.5(17) . . . . ?
C4A S3 C5 S4 136.8(11) . . . . ?
C4 S3 C5 S4 161.1(15) . . . . ?
S1 C1 C6 S6 -0.4(13) . . . . ?
S4 C1 C6 S6 -179.1(6) . . . . ?
S1 C1 C6 S5 171.7(6) . . . . ?
S4 C1 C6 S5 -7.0(13) . . . . ?
C8 S6 C6 C1 171.5(9) . . . . ?
C8 S6 C6 S5 -1.3(7) . . . . ?
C7 S5 C6 C1 -172.1(9) . . . . ?
C7 S5 C6 S6 0.9(6) . . . . ?
C6 S5 C7 C8 0.1(9) . . . . ?
C6 S5 C7 C9 174.0(8) . . . . ?
C9 C7 C8 C10 7.7(17) . . . . ?
S5 C7 C8 C10 -179.3(8) . . . . ?
C9 C7 C8 S6 -174.1(8) . . . . ?
S5 C7 C8 S6 -1.1(12) . . . . ?
C6 S6 C8 C7 1.5(9) . . . . ?
C6 S6 C8 C10 179.8(8) . . . . ?
C11 O1 C9 C7 -140.1(7) . . . . ?
C8 C7 C9 O1 85.4(13) . . . . ?
S5 C7 C9 O1 -87.8(8) . . . . ?
C30 O2 C10 C8 -64.2(11) . . . . ?
C7 C8 C10 O2 -49.2(15) . . . . ?
S6 C8 C10 O2 132.6(8) . . . . ?
C9 O1 C11 C20 115.7(9) . . . . ?
C9 O1 C11 C12 -66.0(11) . . . . ?
O1 C11 C12 C13 -176.7(9) . . . . ?
C20 C11 C12 C13 1.4(15) . . . . ?
C11 C12 C13 C14 -3.1(15) . . . . ?
C12 C13 C14 C19 2.4(15) . . . . ?
C12 C13 C14 C15 -177.9(10) . . . . ?
C13 C14 C15 C16 178.1(11) . . . . ?
C19 C14 C15 C16 -2.2(16) . . . . ?
C14 C15 C16 C17 1.4(17) . . . . ?
C15 C16 C17 C18 -0.7(17) . . . . ?
C16 C17 C18 C19 0.8(16) . . . . ?
C13 C14 C19 C20 0.0(14) . . . . ?
C15 C14 C19 C20 -179.7(9) . . . . ?
C13 C14 C19 C18 -178.2(9) . . . . ?
C15 C14 C19 C18 2.2(14) . . . . ?
C17 C18 C19 C14 -1.6(14) . . . . ?
C17 C18 C19 C20 -179.7(9) . . . . ?
O1 C11 C20 C19 179.0(8) . . . . ?
C12 C11 C20 C19 0.8(14) . . . . ?
O1 C11 C20 C21 -0.9(13) . . . . ?
C12 C11 C20 C21 -179.1(9) . . . . ?
C14 C19 C20 C11 -1.5(13) . . . . ?
C18 C19 C20 C11 176.5(9) . . . . ?
C14 C19 C20 C21 178.4(9) . . . . ?
C18 C19 C20 C21 -3.6(14) . . . . ?
C11 C20 C21 C30 -71.2(11) . . . . ?
C19 C20 C21 C30 108.9(10) . . . . ?
C11 C20 C21 C22 109.5(10) . . . . ?
C19 C20 C21 C22 -70.4(11) . . . . ?
C30 C21 C22 C23 173.4(8) . . . . ?
C20 C21 C22 C23 -7.2(12) . . . . ?
C30 C21 C22 C27 -3.5(11) . . . . ?
C20 C21 C22 C27 175.9(7) . . . . ?
C27 C22 C23 C24 2.3(13) . . . . ?
C21 C22 C23 C24 -174.6(9) . . . . ?
C22 C23 C24 C25 -1.4(15) . . . . ?
C23 C24 C25 C26 -0.7(14) . . . . ?
C24 C25 C26 C27 1.7(13) . . . . ?
C23 C22 C27 C28 -178.0(8) . . . . ?
C21 C22 C27 C28 -1.0(11) . . . . ?
C23 C22 C27 C26 -1.3(11) . . . . ?
C21 C22 C27 C26 175.7(8) . . . . ?
C25 C26 C27 C28 175.9(8) . . . . ?
C25 C26 C27 C22 -0.7(12) . . . . ?
C22 C27 C28 C29 3.7(12) . . . . ?
C26 C27 C28 C29 -172.9(8) . . . . ?
C27 C28 C29 C30 -1.9(13) . . . . ?
C22 C21 C30 O2 -177.8(7) . . . . ?
C20 C21 C30 O2 2.8(11) . . . . ?
C22 C21 C30 C29 5.4(12) . . . . ?
C20 C21 C30 C29 -174.0(7) . . . . ?
C10 O2 C30 C21 143.2(7) . . . . ?
C10 O2 C30 C29 -39.9(11) . . . . ?
C28 C29 C30 C21 -2.8(13) . . . . ?
C28 C29 C30 O2 -179.5(8) . . . . ?
C5B S4B C1B C6B 170.2(10) . . . . ?
C5B S4B C1B S1B -13.0(7) . . . . ?
C2B S1B C1B C6B -169.6(9) . . . . ?
C2B S1B C1B S4B 13.5(7) . . . . ?
C1B S1B C2B C5B -8.8(10) . . . . ?
C1B S1B C2B S2B 169.4(7) . . . . ?
C3B S2B C2B C5B -13.5(13) . . . . ?
C3B S2B C2B S1B 168.5(6) . . . . ?
C2B S2B C3B C4B -24.5(10) . . . . ?
S2B C3B C4B S3B 65.0(10) . . . . ?
C5B S3B C4B C3B -61.9(8) . . . . ?
S1B C2B C5B S4B 1.4(12) . . . . ?
S2B C2B C5B S4B -176.5(7) . . . . ?
S1B C2B C5B S3B -171.8(6) . . . . ?
S2B C2B C5B S3B 10.3(16) . . . . ?
C1B S4B C5B C2B 7.1(10) . . . . ?
C1B S4B C5B S3B -179.0(6) . . . . ?
C4B S3B C5B C2B 24.3(11) . . . . ?
C4B S3B C5B S4B -149.1(6) . . . . ?
S4B C1B C6B S5B -1.0(14) . . . . ?
S1B C1B C6B S5B -177.7(6) . . . . ?
S4B C1B C6B S6B 179.2(6) . . . . ?
S1B C1B C6B S6B 2.5(13) . . . . ?
C7B S5B C6B C1B 176.7(10) . . . . ?
C7B S5B C6B S6B -3.4(7) . . . . ?
C8B S6B C6B C1B -175.5(9) . . . . ?
C8B S6B C6B S5B 4.7(7) . . . . ?
C6B S5B C7B C8B 0.5(10) . . . . ?
C6B S5B C7B C9B -175.3(9) . . . . ?
C9B C7B C8B C10B 6(2) . . . . ?
S5B C7B C8B C10B -169.2(9) . . . . ?
C9B C7B C8B S6B 178.2(9) . . . . ?
S5B C7B C8B S6B 2.9(14) . . . . ?
C6B S6B C8B C7B -4.6(11) . . . . ?
C6B S6B C8B C10B 168.1(9) . . . . ?
C11B O1B C9B C7B -62.5(13) . . . . ?
C8B C7B C9B O1B -48.7(17) . . . . ?
S5B C7B C9B O1B 126.7(9) . . . . ?
C30B O2B C10B C8B -144.3(8) . . . . ?
C7B C8B C10B O2B 86.4(14) . . . . ?
S6B C8B C10B O2B -85.8(9) . . . . ?
C9B O1B C11B C20B 144.9(9) . . . . ?
C9B O1B C11B C12B -40.7(15) . . . . ?
O1B C11B C12B C13B -176.8(11) . . . . ?
C20B C11B C12B C13B -2.5(18) . . . . ?
C11B C12B C13B C14B 0.5(18) . . . . ?
C19B C14B C13B C12B -0.2(16) . . . . ?
C15B C14B C13B C12B -178.1(12) . . . . ?
C13B C14B C15B C16B 178.0(12) . . . . ?
C19B C14B C15B C16B 0.1(18) . . . . ?
C14B C15B C16B C17B -0.6(19) . . . . ?
C15B C16B C17B C18B 0.1(19) . . . . ?
C16B C17B C18B C19B 1.0(17) . . . . ?
C13B C14B C19B C20B 1.8(15) . . . . ?
C15B C14B C19B C20B 179.7(10) . . . . ?
C13B C14B C19B C18B -177.1(9) . . . . ?
C15B C14B C19B C18B 0.8(14) . . . . ?
C17B C18B C19B C14B -1.3(14) . . . . ?
C17B C18B C19B C20B 179.8(10) . . . . ?
O1B C11B C20B C19B 178.5(9) . . . . ?
C12B C11B C20B C19B 4.0(15) . . . . ?
O1B C11B C20B C21B -4.7(14) . . . . ?
C12B C11B C20B C21B -179.2(10) . . . . ?
C14B C19B C20B C11B -3.7(14) . . . . ?
C18B C19B C20B C11B 175.1(9) . . . . ?
C14B C19B C20B C21B 179.5(8) . . . . ?
C18B C19B C20B C21B -1.7(14) . . . . ?
C11B C20B C21B C30B -61.9(14) . . . . ?
C19B C20B C21B C30B 114.8(11) . . . . ?
C11B C20B C21B C22B 117.0(11) . . . . ?
C19B C20B C21B C22B -66.4(13) . . . . ?
C30B C21B C22B C27B 1.0(15) . . . . ?
C20B C21B C22B C27B -177.9(10) . . . . ?
C30B C21B C22B C23B -178.5(10) . . . . ?
C20B C21B C22B C23B 2.7(16) . . . . ?
C27B C22B C23B C24B -0.9(17) . . . . ?
C21B C22B C23B C24B 178.5(11) . . . . ?
C22B C23B C24B C25B 0.3(19) . . . . ?
C23B C24B C25B C26B 2(2) . . . . ?
C24B C25B C26B C27B -3.8(19) . . . . ?
C23B C22B C27B C28B -179.7(10) . . . . ?
C21B C22B C27B C28B 0.9(16) . . . . ?
C23B C22B C27B C26B -0.6(16) . . . . ?
C21B C22B C27B C26B 179.9(10) . . . . ?
C25B C26B C27B C22B 3.0(16) . . . . ?
C25B C26B C27B C28B -178.0(11) . . . . ?
C22B C27B C28B C29B -2.4(15) . . . . ?
C26B C27B C28B C29B 178.6(10) . . . . ?
C27B C28B C29B C30B 2.1(15) . . . . ?
C10B O2B C30B C29B -62.6(12) . . . . ?
C10B O2B C30B C21B 120.2(10) . . . . ?
C28B C29B C30B O2B -177.2(9) . . . . ?
C28B C29B C30B C21B -0.2(16) . . . . ?
C22B C21B C30B O2B 175.7(9) . . . . ?
C20B C21B C30B O2B -5.5(15) . . . . ?
C22B C21B C30B C29B -1.4(16) . . . . ?
C20B C21B C30B C29B 177.5(10) . . . . ?
loop_
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1 PubChem 139175988
