#------------------------------------------------------------------------------
#$Date: 2022-07-07 00:54:10 +0300 (Thu, 07 Jul 2022) $
#$Revision: 276697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130327.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_7130327
loop_
_publ_author_name
'Ambhore, Madan Digambar'
'SHUKLA, PRAGATI'
'Gonnade, Rajesh G.'
'Anand, Venkataramanarao Govindan'
_publ_section_title
;
 Tailoring Diradicaloid Properties of Expanded Isophlorinoids with
 Systematic Core-Modification
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02970G
_journal_year                    2022
_chemical_formula_moiety         'C74 H26 F20 O4 S4, 3(C H Cl3)'
_chemical_formula_sum            'C77 H29 Cl9 F20 O4 S4'
_chemical_formula_weight         1845.29
_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
;
2022-06-21 deposited with the CCDC.	2022-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                106.352(9)
_cell_angle_beta                 94.537(9)
_cell_angle_gamma                100.804(10)
_cell_formula_units_Z            2
_cell_length_a                   13.895(6)
_cell_length_b                   15.650(7)
_cell_length_c                   17.908(8)
_cell_measurement_reflns_used    2140
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.65
_cell_measurement_theta_min      2.64
_cell_volume                     3634(3)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_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      100(2)
_diffrn_detector                 'CMOS-Photon 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'D8 VENTURE APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2357
_diffrn_reflns_av_unetI/netI     0.2900
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64035
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.554
_diffrn_reflns_theta_min         1.535
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              micro-focus
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.0961
_exptl_absorpt_correction_T_min  0.0521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.653
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.0032(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         18129
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.2931
_refine_ls_R_factor_gt           0.1205
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1902P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2935
_refine_ls_wR_factor_ref         0.3915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6524
_reflns_number_total             18129
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02970g2.cif
_cod_data_source_block           10
_cod_database_code               7130327
_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   0.895
_shelx_estimated_absorpt_t_max   0.991
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
S1 S 0.31605(16) 0.58320(14) 0.57789(13) 0.0280(5) Uani 1 1 d . . . . .
S2 S 0.49438(16) 0.51284(14) 0.66206(12) 0.0261(5) Uani 1 1 d . . . . .
S3 S 0.30766(16) 0.12949(14) 0.25153(12) 0.0281(5) Uani 1 1 d . . . . .
S4 S 0.54363(17) -0.01112(15) 0.28515(13) 0.0312(6) Uani 1 1 d . . . . .
F1 F 0.1051(3) 0.7325(3) 0.6852(3) 0.0305(12) Uani 1 1 d . . . . .
F2 F 0.0005(4) 0.8621(3) 0.7173(3) 0.0403(13) Uani 1 1 d . . . . .
F3 F -0.0539(4) 0.9354(4) 0.6055(3) 0.0474(16) Uani 1 1 d . . . . .
F4 F -0.0046(4) 0.8765(4) 0.4583(3) 0.0432(14) Uani 1 1 d . . . . .
F5 F 0.1005(4) 0.7469(3) 0.4243(3) 0.0338(12) Uani 1 1 d . . . . .
F6 F 0.2492(4) 0.2750(3) 0.0310(3) 0.0459(15) Uani 1 1 d . . . . .
F7 F 0.1948(5) 0.2278(4) -0.1235(3) 0.063(2) Uani 1 1 d . . . . .
F8 F 0.0922(5) 0.0578(4) -0.2042(3) 0.0670(19) Uani 1 1 d . U . . .
F9 F 0.0413(6) -0.0653(5) -0.1247(4) 0.076(2) Uani 1 1 d . U . . .
F10 F 0.0965(5) -0.0195(4) 0.0303(3) 0.062(2) Uani 1 1 d . . . . .
F11 F 0.5162(4) -0.1948(3) 0.3382(3) 0.0365(13) Uani 1 1 d . . . . .
F12 F 0.5674(4) -0.3414(3) 0.2440(3) 0.0453(14) Uani 1 1 d . . . . .
F13 F 0.7586(4) -0.3371(3) 0.2219(3) 0.0432(14) Uani 1 1 d . . . . .
F14 F 0.8987(4) -0.1818(4) 0.2937(3) 0.0394(13) Uani 1 1 d . . . . .
F15 F 0.8479(4) -0.0319(3) 0.3827(3) 0.0385(13) Uani 1 1 d . . . . .
F16 F 0.8454(4) 0.4861(3) 0.7810(3) 0.0394(14) Uani 1 1 d . . . . .
F17 F 0.9507(4) 0.5354(5) 0.9244(4) 0.067(2) Uani 1 1 d . . . . .
F18 F 0.8572(5) 0.5662(5) 1.0538(4) 0.080(2) Uani 1 1 d . . . . .
F19 F 0.6564(5) 0.5416(4) 1.0395(3) 0.0563(17) Uani 1 1 d . . . . .
F20 F 0.5519(4) 0.4929(3) 0.8961(3) 0.0360(13) Uani 1 1 d . . . . .
O1 O 0.1657(4) 0.5104(4) 0.4516(3) 0.0235(13) Uani 1 1 d . . . . .
O2 O 0.1845(4) 0.2503(4) 0.2489(3) 0.0260(14) Uani 1 1 d . . . . .
O3 O 0.6877(4) 0.3294(4) 0.7207(3) 0.0251(13) Uani 1 1 d . . . . .
O4 O 0.6810(4) 0.0891(4) 0.5392(3) 0.0269(14) Uani 1 1 d . . . . .
C1 C 0.4000(6) 0.6531(5) 0.6590(5) 0.0237(19) Uani 1 1 d . . . . .
C2 C 0.3806(6) 0.7420(6) 0.6832(5) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.4195 0.7900 0.7260 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3027(6) 0.7522(6) 0.6403(5) 0.030(2) Uani 1 1 d . . . . .
H3 H 0.2827 0.8087 0.6490 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2517(6) 0.6704(5) 0.5800(5) 0.027(2) Uani 1 1 d . . . . .
C5 C 0.1614(6) 0.6589(5) 0.5335(5) 0.0240(19) Uani 1 1 d . . . . .
C6 C 0.1154(6) 0.5791(5) 0.4726(5) 0.0209(18) Uani 1 1 d . . . . .
C7 C 0.0238(6) 0.5519(6) 0.4241(5) 0.0260(19) Uani 1 1 d . . . . .
H7 H -0.0265 0.5857 0.4257 0.031 Uiso 1 1 calc R U . . .
C8 C 0.0209(6) 0.4656(6) 0.3731(5) 0.028(2) Uani 1 1 d . . . . .
H8 H -0.0322 0.4302 0.3333 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1080(6) 0.4397(6) 0.3899(5) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.1551(6) 0.3659(5) 0.3580(4) 0.0215(18) Uani 1 1 d . . . . .
C11 C 0.1367(6) 0.3195(6) 0.2792(5) 0.027(2) Uani 1 1 d . . . . .
C12 C 0.0745(6) 0.3284(6) 0.2140(5) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.0323 0.3701 0.2167 0.038 Uiso 1 1 calc R U . . .
C13 C 0.0881(6) 0.2654(6) 0.1486(5) 0.031(2) Uani 1 1 d . . . . .
H13 H 0.0549 0.2546 0.0972 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1583(6) 0.2186(6) 0.1675(5) 0.033(2) Uani 1 1 d . . . . .
C15 C 0.2029(6) 0.1560(6) 0.1237(5) 0.029(2) Uani 1 1 d . . . . .
C16 C 0.2776(6) 0.1145(6) 0.1518(5) 0.028(2) Uani 1 1 d . . . . .
C17 C 0.3343(7) 0.0620(6) 0.1080(5) 0.036(2) Uani 1 1 d . . . . .
H17 H 0.3287 0.0464 0.0524 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4003(7) 0.0341(7) 0.1532(6) 0.041(2) Uani 1 1 d . . . . .
H18 H 0.4442 -0.0030 0.1316 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3960(6) 0.0654(6) 0.2324(5) 0.032(2) Uani 1 1 d . . . . .
C20 C 0.4544(6) 0.0526(6) 0.2997(5) 0.034(2) Uani 1 1 d . . . . .
C21 C 0.4477(6) 0.0878(5) 0.3771(5) 0.0265(19) Uani 1 1 d . . . . .
H21 H 0.4019 0.1241 0.3958 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5154(6) 0.0650(6) 0.4268(5) 0.031(2) Uani 1 1 d . . . . .
H22 H 0.5211 0.0855 0.4825 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5730(6) 0.0095(6) 0.3864(5) 0.029(2) Uani 1 1 d . . . . .
C24 C 0.6505(6) -0.0264(6) 0.4162(5) 0.027(2) Uani 1 1 d . . . . .
C25 C 0.6975(6) 0.0090(5) 0.4920(5) 0.0250(19) Uani 1 1 d . . . . .
C26 C 0.7665(6) -0.0216(6) 0.5367(5) 0.030(2) Uani 1 1 d . . . . .
H26 H 0.7922 -0.0747 0.5184 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7883(6) 0.0385(6) 0.6091(5) 0.028(2) Uani 1 1 d . . . . .
H27 H 0.8315 0.0342 0.6511 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7360(6) 0.1102(5) 0.6129(5) 0.026(2) Uani 1 1 d . . . . .
C29 C 0.7397(6) 0.1881(5) 0.6691(4) 0.0218(18) Uani 1 1 d . . . . .
C30 C 0.6948(6) 0.2598(6) 0.6551(5) 0.0248(19) Uani 1 1 d . . . . .
C31 C 0.6556(6) 0.2764(6) 0.5895(5) 0.0254(19) Uani 1 1 d . . . . .
H31 H 0.6499 0.2388 0.5367 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6257(6) 0.3585(6) 0.6145(5) 0.031(2) Uani 1 1 d . . . . .
H32 H 0.5965 0.3878 0.5817 0.038 Uiso 1 1 calc R U . . .
C33 C 0.6456(6) 0.3898(5) 0.6948(5) 0.0238(19) Uani 1 1 d . . . . .
C34 C 0.6390(6) 0.4701(5) 0.7540(4) 0.0229(18) Uani 1 1 d . . . . .
C35 C 0.5853(6) 0.5335(5) 0.7439(4) 0.0210(18) Uani 1 1 d . . . . .
C36 C 0.5924(6) 0.6223(6) 0.7938(5) 0.0251(19) Uani 1 1 d . . . . .
H36 H 0.6358 0.6465 0.8421 0.030 Uiso 1 1 calc R U . . .
C37 C 0.5336(6) 0.6709(5) 0.7686(5) 0.0242(19) Uani 1 1 d . . . . .
H37 H 0.5339 0.7324 0.7964 0.029 Uiso 1 1 calc R U . . .
C38 C 0.4716(6) 0.6221(6) 0.6971(5) 0.0265(19) Uani 1 1 d . . . . .
C39 C 0.1060(6) 0.7337(6) 0.5532(5) 0.028(2) Uani 1 1 d . . . . .
C40 C 0.0788(6) 0.7670(6) 0.6267(5) 0.027(2) Uani 1 1 d . . . . .
C41 C 0.0261(6) 0.8333(6) 0.6450(5) 0.030(2) Uani 1 1 d . . . . .
C42 C -0.0026(6) 0.8705(6) 0.5888(6) 0.037(2) Uani 1 1 d . . . . .
C43 C 0.0229(6) 0.8394(6) 0.5131(6) 0.033(2) Uani 1 1 d . . . . .
C44 C 0.0768(6) 0.7739(6) 0.4969(5) 0.0258(19) Uani 1 1 d . . . . .
C45 C 0.2239(6) 0.3435(5) 0.4126(5) 0.0228(18) Uani 1 1 d . . . . .
C46 C 0.1933(7) 0.3298(6) 0.4815(5) 0.029(2) Uani 1 1 d . . . . .
H46 H 0.1287 0.3349 0.4929 0.034 Uiso 1 1 calc R U . . .
C47 C 0.2580(7) 0.3085(6) 0.5331(5) 0.033(2) Uani 1 1 d . . . . .
H47 H 0.2367 0.2986 0.5797 0.039 Uiso 1 1 calc R U . . .
C48 C 0.3507(7) 0.3015(6) 0.5184(5) 0.035(2) Uani 1 1 d . . . . .
H48 H 0.3938 0.2871 0.5546 0.042 Uiso 1 1 calc R U . . .
C49 C 0.3823(7) 0.3153(6) 0.4516(5) 0.035(2) Uani 1 1 d . . . . .
H49 H 0.4477 0.3108 0.4419 0.042 Uiso 1 1 calc R U . . .
C50 C 0.3196(6) 0.3358(6) 0.3973(5) 0.030(2) Uani 1 1 d . . . . .
H50 H 0.3418 0.3445 0.3506 0.035 Uiso 1 1 calc R U . . .
C51 C 0.1751(7) 0.1293(6) 0.0351(5) 0.034(2) Uani 1 1 d . . . . .
C52 C 0.1980(7) 0.1898(6) -0.0060(5) 0.035(2) Uani 1 1 d . . . . .
C53 C 0.1693(8) 0.1675(6) -0.0863(5) 0.043(3) Uani 1 1 d . . . . .
C54 C 0.1198(9) 0.0808(7) -0.1265(5) 0.052(3) Uani 1 1 d . . . . .
C55 C 0.0952(10) 0.0185(7) -0.0863(6) 0.069(4) Uani 1 1 d . . . . .
C56 C 0.1260(8) 0.0423(7) -0.0066(6) 0.046(3) Uani 1 1 d . . . . .
C57 C 0.6802(6) -0.1078(6) 0.3631(5) 0.029(2) Uani 1 1 d . . . . .
C58 C 0.6120(7) -0.1884(6) 0.3261(5) 0.031(2) Uani 1 1 d . . . . .
C59 C 0.6361(7) -0.2646(5) 0.2792(5) 0.033(2) Uani 1 1 d . . . . .
C60 C 0.7334(7) -0.2630(6) 0.2675(5) 0.032(2) Uani 1 1 d . . . . .
C61 C 0.8044(6) -0.1832(6) 0.3034(5) 0.029(2) Uani 1 1 d . . . . .
C62 C 0.7775(6) -0.1097(6) 0.3500(5) 0.029(2) Uani 1 1 d . . . . .
C63 C 0.7971(6) 0.2057(6) 0.7493(5) 0.031(2) Uani 1 1 d . . . . .
C64 C 0.8711(7) 0.2817(7) 0.7820(6) 0.043(3) Uani 1 1 d . . . . .
H64 H 0.8848 0.3255 0.7546 0.051 Uiso 1 1 calc R U . . .
C65 C 0.9267(8) 0.2965(8) 0.8537(7) 0.059(3) Uani 1 1 d . . . . .
H65 H 0.9787 0.3492 0.8752 0.071 Uiso 1 1 calc R U . . .
C66 C 0.9047(9) 0.2325(8) 0.8939(7) 0.065(4) Uani 1 1 d . . . . .
H66 H 0.9400 0.2422 0.9442 0.078 Uiso 1 1 calc R U . . .
C67 C 0.8321(8) 0.1559(7) 0.8605(6) 0.044(3) Uani 1 1 d . . . . .
H67 H 0.8196 0.1110 0.8868 0.053 Uiso 1 1 calc R U . . .
C68 C 0.7767(7) 0.1425(7) 0.7892(6) 0.040(2) Uani 1 1 d . . . . .
H68 H 0.7247 0.0899 0.7677 0.049 Uiso 1 1 calc R U . . .
C69 C 0.6949(6) 0.4909(5) 0.8338(5) 0.029(2) Uani 1 1 d . . . . .
C70 C 0.7966(6) 0.4984(6) 0.8432(5) 0.030(2) Uani 1 1 d . . . . .
C71 C 0.8511(7) 0.5236(7) 0.9182(6) 0.044(3) Uani 1 1 d . . . . .
C72 C 0.8050(9) 0.5374(8) 0.9817(6) 0.056(3) Uani 1 1 d . . . . .
C73 C 0.7029(7) 0.5281(7) 0.9760(5) 0.039(2) Uani 1 1 d . . . . .
C74 C 0.6501(7) 0.5038(6) 0.9012(5) 0.032(2) Uani 1 1 d . . . . .
C75 C 0.2833(9) 0.8392(8) 0.8640(7) 0.061(3) Uani 1 1 d . . . . .
H75 H 0.2609 0.7787 0.8226 0.073 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3978(4) 0.8463(3) 0.9021(3) 0.1232(10) Uani 1 1 d . . . . .
Cl2 Cl 0.2029(4) 0.8430(3) 0.9367(3) 0.1232(10) Uani 1 1 d . . . . .
Cl3 Cl 0.2723(4) 0.9220(3) 0.8209(3) 0.1232(10) Uani 1 1 d . . . . .
C76 C 0.7986(10) 0.4653(10) 0.1651(10) 0.087(5) Uani 1 1 d . . . . .
H76 H 0.7633 0.5082 0.1479 0.105 Uiso 1 1 calc R U . . .
Cl4 Cl 0.8127(4) 0.3798(3) 0.0805(4) 0.1280(18) Uani 1 1 d . U . . .
Cl5 Cl 0.7282(5) 0.4167(5) 0.2227(4) 0.167(3) Uani 1 1 d . U . . .
Cl6 Cl 0.9148(3) 0.5276(4) 0.2177(3) 0.1091(15) Uani 1 1 d . U . . .
C77 C 0.5146(18) 0.7312(16) 0.0777(14) 0.055(6) Uiso 0.5 1 d . . P A 1
H77 H 0.5616 0.7033 0.1034 0.066 Uiso 0.5 1 calc R U P A 1
Cl7 Cl 0.4026(6) 0.7465(6) 0.1218(5) 0.065(2) Uiso 0.5 1 d . . P A 1
Cl8 Cl 0.5616(5) 0.8510(4) 0.0751(4) 0.0581(16) Uiso 0.5 1 d . . P A 1
Cl9 Cl 0.4749(8) 0.6796(7) -0.0270(6) 0.0695(10) Uiso 0.4 1 d . . P A 1
C77' C 0.455(2) 0.7537(18) 0.0582(16) 0.0695(10) Uiso 0.5 1 d . . P B 2
H77' H 0.4106 0.7851 0.0336 0.083 Uiso 0.5 1 calc R U P B 2
Cl7' Cl 0.4189(7) 0.7376(6) 0.1391(5) 0.0695(10) Uiso 0.5 1 d . . P B 2
Cl8' Cl 0.5934(5) 0.8341(5) 0.1012(4) 0.0695(10) Uiso 0.5 1 d . . P B 2
Cl9' Cl 0.4819(5) 0.6603(5) -0.0108(4) 0.0695(10) Uiso 0.6 1 d . . P 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 C4 91.5(4) . . ?
C38 S2 C35 91.9(4) . . ?
C19 S3 C16 91.1(4) . . ?
C20 S4 C23 91.4(4) . . ?
C6 O1 C9 108.7(6) . . ?
C11 O2 C14 108.7(6) . . ?
C33 O3 C30 107.2(6) . . ?
C25 O4 C28 108.9(6) . . ?
C38 C1 C2 125.8(7) . . ?
C38 C1 S1 123.3(6) . . ?
C2 C1 S1 110.8(6) . . ?
C3 C2 C1 114.1(7) . . ?
C3 C2 H2 123.0 . . ?
C1 C2 H2 123.0 . . ?
C2 C3 C4 114.2(7) . . ?
C2 C3 H3 122.9 . . ?
C4 C3 H3 122.9 . . ?
C5 C4 C3 126.0(7) . . ?
C5 C4 S1 124.6(6) . . ?
C3 C4 S1 109.2(6) . . ?
C4 C5 C6 124.7(7) . . ?
C4 C5 C39 118.1(7) . . ?
C6 C5 C39 117.1(7) . . ?
O1 C6 C7 108.3(7) . . ?
O1 C6 C5 118.4(7) . . ?
C7 C6 C5 133.3(7) . . ?
C8 C7 C6 106.6(7) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 H7 126.7 . . ?
C9 C8 C7 109.0(7) . . ?
C9 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
C8 C9 O1 107.4(7) . . ?
C8 C9 C10 137.8(7) . . ?
O1 C9 C10 114.6(6) . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 C45 122.0(7) . . ?
C9 C10 C45 117.5(7) . . ?
C10 C11 O2 119.9(7) . . ?
C10 C11 C12 132.8(8) . . ?
O2 C11 C12 107.3(7) . . ?
C13 C12 C11 106.6(7) . . ?
C13 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
C12 C13 C14 110.1(7) . . ?
C12 C13 H13 124.9 . . ?
C14 C13 H13 124.9 . . ?
C15 C14 O2 119.6(7) . . ?
C15 C14 C13 133.2(8) . . ?
O2 C14 C13 107.2(7) . . ?
C14 C15 C16 127.2(8) . . ?
C14 C15 C51 116.4(7) . . ?
C16 C15 C51 116.3(7) . . ?
C17 C16 C15 127.7(8) . . ?
C17 C16 S3 111.0(6) . . ?
C15 C16 S3 121.3(7) . . ?
C16 C17 C18 113.2(8) . . ?
C16 C17 H17 123.4 . . ?
C18 C17 H17 123.4 . . ?
C19 C18 C17 113.3(9) . . ?
C19 C18 H18 123.3 . . ?
C17 C18 H18 123.3 . . ?
C18 C19 C20 130.3(9) . . ?
C18 C19 S3 111.4(7) . . ?
C20 C19 S3 118.3(7) . . ?
C21 C20 C19 127.0(8) . . ?
C21 C20 S4 112.1(6) . . ?
C19 C20 S4 120.9(7) . . ?
C20 C21 C22 113.2(8) . . ?
C20 C21 H21 123.4 . . ?
C22 C21 H21 123.4 . . ?
C23 C22 C21 113.2(8) . . ?
C23 C22 H22 123.4 . . ?
C21 C22 H22 123.4 . . ?
C22 C23 C24 129.5(8) . . ?
C22 C23 S4 110.1(6) . . ?
C24 C23 S4 120.4(7) . . ?
C25 C24 C23 122.7(8) . . ?
C25 C24 C57 118.1(7) . . ?
C23 C24 C57 119.2(7) . . ?
C24 C25 O4 119.7(7) . . ?
C24 C25 C26 132.3(8) . . ?
O4 C25 C26 108.0(6) . . ?
C27 C26 C25 107.6(7) . . ?
C27 C26 H26 126.2 . . ?
C25 C26 H26 126.2 . . ?
C26 C27 C28 109.2(7) . . ?
C26 C27 H27 125.4 . . ?
C28 C27 H27 125.4 . . ?
C29 C28 O4 121.9(7) . . ?
C29 C28 C27 131.5(7) . . ?
O4 C28 C27 106.3(7) . . ?
C28 C29 C30 122.2(7) . . ?
C28 C29 C63 119.6(7) . . ?
C30 C29 C63 118.1(7) . . ?
C31 C30 O3 108.9(7) . . ?
C31 C30 C29 134.5(8) . . ?
O3 C30 C29 116.6(7) . . ?
C30 C31 C32 107.1(7) . . ?
C30 C31 H31 126.5 . . ?
C32 C31 H31 126.5 . . ?
C33 C32 C31 107.9(7) . . ?
C33 C32 H32 126.0 . . ?
C31 C32 H32 126.0 . . ?
O3 C33 C32 108.9(7) . . ?
O3 C33 C34 115.3(7) . . ?
C32 C33 C34 135.6(8) . . ?
C35 C34 C33 125.4(7) . . ?
C35 C34 C69 115.9(7) . . ?
C33 C34 C69 118.7(7) . . ?
C34 C35 C36 127.7(7) . . ?
C34 C35 S2 123.7(6) . . ?
C36 C35 S2 108.5(6) . . ?
C37 C36 C35 115.6(7) . . ?
C37 C36 H36 122.2 . . ?
C35 C36 H36 122.2 . . ?
C36 C37 C38 113.9(7) . . ?
C36 C37 H37 123.0 . . ?
C38 C37 H37 123.0 . . ?
C1 C38 C37 126.7(8) . . ?
C1 C38 S2 123.3(6) . . ?
C37 C38 S2 110.0(6) . . ?
C40 C39 C44 115.5(8) . . ?
C40 C39 C5 123.1(7) . . ?
C44 C39 C5 121.4(8) . . ?
C41 C40 F1 116.7(8) . . ?
C41 C40 C39 123.8(8) . . ?
F1 C40 C39 119.4(7) . . ?
F2 C41 C40 121.2(8) . . ?
F2 C41 C42 119.3(8) . . ?
C40 C41 C42 119.5(9) . . ?
F3 C42 C41 120.4(9) . . ?
F3 C42 C43 120.3(8) . . ?
C41 C42 C43 119.3(8) . . ?
F4 C43 C44 121.0(9) . . ?
F4 C43 C42 119.2(8) . . ?
C44 C43 C42 119.8(8) . . ?
F5 C44 C43 118.0(8) . . ?
F5 C44 C39 120.0(7) . . ?
C43 C44 C39 122.0(9) . . ?
C46 C45 C50 119.0(7) . . ?
C46 C45 C10 119.4(8) . . ?
C50 C45 C10 121.6(8) . . ?
C47 C46 C45 119.6(8) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C46 121.3(9) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 120.1(8) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 120.8(9) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C45 119.3(9) . . ?
C49 C50 H50 120.4 . . ?
C45 C50 H50 120.4 . . ?
C52 C51 C56 117.4(8) . . ?
C52 C51 C15 122.0(8) . . ?
C56 C51 C15 120.6(9) . . ?
F6 C52 C51 120.3(8) . . ?
F6 C52 C53 117.1(8) . . ?
C51 C52 C53 122.6(8) . . ?
F7 C53 C54 120.6(8) . . ?
F7 C53 C52 120.3(8) . . ?
C54 C53 C52 119.0(9) . . ?
F8 C54 C53 119.8(9) . . ?
F8 C54 C55 120.6(9) . . ?
C53 C54 C55 119.5(8) . . ?
F9 C55 C54 119.9(9) . . ?
F9 C55 C56 120.1(10) . . ?
C54 C55 C56 120.0(9) . . ?
F10 C56 C51 120.7(8) . . ?
F10 C56 C55 117.6(8) . . ?
C51 C56 C55 121.2(10) . . ?
C58 C57 C62 114.8(8) . . ?
C58 C57 C24 121.6(8) . . ?
C62 C57 C24 123.5(8) . . ?
F11 C58 C59 117.1(8) . . ?
F11 C58 C57 119.3(8) . . ?
C59 C58 C57 123.6(9) . . ?
F12 C59 C58 121.7(9) . . ?
F12 C59 C60 118.9(8) . . ?
C58 C59 C60 119.5(8) . . ?
F13 C60 C59 120.4(8) . . ?
F13 C60 C61 120.7(8) . . ?
C59 C60 C61 118.9(8) . . ?
F14 C61 C62 121.2(8) . . ?
F14 C61 C60 119.1(8) . . ?
C62 C61 C60 119.7(8) . . ?
C61 C62 F15 118.5(8) . . ?
C61 C62 C57 123.6(8) . . ?
F15 C62 C57 117.9(7) . . ?
C64 C63 C68 119.2(8) . . ?
C64 C63 C29 121.4(8) . . ?
C68 C63 C29 119.4(8) . . ?
C63 C64 C65 121.9(10) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 H64 119.0 . . ?
C64 C65 C66 118.4(10) . . ?
C64 C65 H65 120.8 . . ?
C66 C65 H65 120.8 . . ?
C67 C66 C65 119.6(10) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C68 121.3(10) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
C63 C68 C67 119.6(9) . . ?
C63 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C74 C69 C70 116.9(7) . . ?
C74 C69 C34 122.9(8) . . ?
C70 C69 C34 120.2(8) . . ?
F16 C70 C69 120.6(7) . . ?
F16 C70 C71 118.4(8) . . ?
C69 C70 C71 120.9(10) . . ?
C72 C71 F17 121.3(8) . . ?
C72 C71 C70 120.1(9) . . ?
F17 C71 C70 118.6(10) . . ?
C71 C72 F18 120.4(10) . . ?
C71 C72 C73 121.7(8) . . ?
F18 C72 C73 117.9(11) . . ?
F19 C73 C74 120.6(9) . . ?
F19 C73 C72 121.9(8) . . ?
C74 C73 C72 117.5(10) . . ?
F20 C74 C69 120.1(7) . . ?
F20 C74 C73 117.0(9) . . ?
C69 C74 C73 122.8(9) . . ?
Cl1 C75 Cl3 113.6(8) . . ?
Cl1 C75 Cl2 110.6(8) . . ?
Cl3 C75 Cl2 109.1(7) . . ?
Cl1 C75 H75 107.7 . . ?
Cl3 C75 H75 107.7 . . ?
Cl2 C75 H75 107.7 . . ?
Cl5 C76 Cl6 111.0(10) . . ?
Cl5 C76 Cl4 109.7(8) . . ?
Cl6 C76 Cl4 110.6(8) . . ?
Cl5 C76 H76 108.5 . . ?
Cl6 C76 H76 108.5 . . ?
Cl4 C76 H76 108.5 . . ?
Cl9 C77 Cl7 106.1(13) . . ?
Cl9 C77 Cl8 97.0(12) . . ?
Cl7 C77 Cl8 99.2(12) . . ?
Cl9 C77 H77 117.1 . . ?
Cl7 C77 H77 117.1 . . ?
Cl8 C77 H77 117.1 . . ?
Cl7' C77' Cl9' 117.2(17) . . ?
Cl7' C77' Cl8' 100.3(14) . . ?
Cl9' C77' Cl8' 101.2(14) . . ?
Cl7' C77' H77' 112.3 . . ?
Cl9' C77' H77' 112.3 . . ?
Cl8' C77' H77' 112.3 . . ?
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 1.740(8) . ?
S1 C4 1.761(8) . ?
S2 C38 1.747(8) . ?
S2 C35 1.771(7) . ?
S3 C19 1.722(9) . ?
S3 C16 1.740(8) . ?
S4 C20 1.723(9) . ?
S4 C23 1.750(9) . ?
F1 C40 1.362(9) . ?
F2 C41 1.344(10) . ?
F3 C42 1.329(10) . ?
F4 C43 1.337(10) . ?
F5 C44 1.337(10) . ?
F6 C52 1.340(10) . ?
F7 C53 1.314(11) . ?
F8 C54 1.339(10) . ?
F9 C55 1.340(11) . ?
F10 C56 1.339(12) . ?
F11 C58 1.355(10) . ?
F12 C59 1.341(10) . ?
F13 C60 1.341(10) . ?
F14 C61 1.333(10) . ?
F15 C62 1.358(9) . ?
F16 C70 1.337(11) . ?
F17 C71 1.353(11) . ?
F18 C72 1.340(10) . ?
F19 C73 1.338(11) . ?
F20 C74 1.334(10) . ?
O1 C6 1.372(9) . ?
O1 C9 1.388(9) . ?
O2 C11 1.380(10) . ?
O2 C14 1.394(9) . ?
O3 C33 1.365(9) . ?
O3 C30 1.385(10) . ?
O4 C25 1.372(9) . ?
O4 C28 1.391(9) . ?
C1 C38 1.395(11) . ?
C1 C2 1.420(11) . ?
C2 C3 1.338(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.438(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(11) . ?
C5 C6 1.408(11) . ?
C5 C39 1.496(11) . ?
C6 C7 1.403(11) . ?
C7 C8 1.392(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.435(12) . ?
C10 C11 1.371(11) . ?
C10 C45 1.472(10) . ?
C11 C12 1.450(11) . ?
C12 C13 1.355(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.353(12) . ?
C15 C16 1.452(12) . ?
C15 C51 1.521(12) . ?
C16 C17 1.373(12) . ?
C17 C18 1.385(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.481(12) . ?
C20 C21 1.357(12) . ?
C21 C22 1.407(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.437(11) . ?
C24 C25 1.369(11) . ?
C24 C57 1.509(12) . ?
C25 C26 1.434(11) . ?
C26 C27 1.343(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.438(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.334(11) . ?
C29 C30 1.451(11) . ?
C29 C63 1.513(11) . ?
C30 C31 1.367(11) . ?
C31 C32 1.390(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.369(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.422(11) . ?
C34 C35 1.388(11) . ?
C34 C69 1.489(10) . ?
C35 C36 1.406(11) . ?
C36 C37 1.348(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.412(11) . ?
C37 H37 0.9500 . ?
C39 C40 1.383(12) . ?
C39 C44 1.402(11) . ?
C40 C41 1.360(12) . ?
C41 C42 1.366(13) . ?
C42 C43 1.403(14) . ?
C43 C44 1.361(12) . ?
C45 C46 1.394(12) . ?
C45 C50 1.399(12) . ?
C46 C47 1.388(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.354(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.365(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.398(12) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.361(13) . ?
C51 C56 1.370(12) . ?
C52 C53 1.387(12) . ?
C53 C54 1.362(13) . ?
C54 C55 1.376(15) . ?
C55 C56 1.381(14) . ?
C57 C58 1.382(12) . ?
C57 C62 1.395(12) . ?
C58 C59 1.368(12) . ?
C59 C60 1.381(13) . ?
C60 C61 1.391(12) . ?
C61 C62 1.352(12) . ?
C63 C64 1.367(13) . ?
C63 C68 1.376(13) . ?
C64 C65 1.381(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.392(17) . ?
C65 H65 0.9500 . ?
C66 C67 1.363(15) . ?
C66 H66 0.9500 . ?
C67 C68 1.379(13) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.383(13) . ?
C69 C70 1.388(12) . ?
C70 C71 1.401(12) . ?
C71 C72 1.334(16) . ?
C72 C73 1.391(15) . ?
C73 C74 1.390(11) . ?
C75 Cl1 1.652(13) . ?
C75 Cl3 1.708(14) . ?
C75 Cl2 1.777(13) . ?
C75 H75 1.0000 . ?
C76 Cl5 1.709(16) . ?
C76 Cl6 1.760(15) . ?
C76 Cl4 1.769(16) . ?
C76 H76 1.0000 . ?
C77 Cl9 1.81(3) . ?
C77 Cl7 1.83(3) . ?
C77 Cl8 1.88(2) . ?
C77 H77 1.0000 . ?
C77' Cl7' 1.64(3) . ?
C77' Cl9' 1.75(3) . ?
C77' Cl8' 2.05(3) . ?
C77' H77' 1.0000 . ?
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
C4 S1 C1 C38 172.8(8) . . . . ?
C4 S1 C1 C2 -3.0(7) . . . . ?
C38 C1 C2 C3 -174.7(9) . . . . ?
S1 C1 C2 C3 1.1(11) . . . . ?
C1 C2 C3 C4 2.2(13) . . . . ?
C2 C3 C4 C5 171.5(9) . . . . ?
C2 C3 C4 S1 -4.3(11) . . . . ?
C1 S1 C4 C5 -171.9(8) . . . . ?
C1 S1 C4 C3 4.1(7) . . . . ?
C3 C4 C5 C6 177.1(9) . . . . ?
S1 C4 C5 C6 -7.6(14) . . . . ?
C3 C4 C5 C39 -7.4(14) . . . . ?
S1 C4 C5 C39 167.9(7) . . . . ?
C9 O1 C6 C7 0.5(9) . . . . ?
C9 O1 C6 C5 -178.8(8) . . . . ?
C4 C5 C6 O1 -6.3(13) . . . . ?
C39 C5 C6 O1 178.1(7) . . . . ?
C4 C5 C6 C7 174.5(9) . . . . ?
C39 C5 C6 C7 -1.0(15) . . . . ?
O1 C6 C7 C8 -0.6(10) . . . . ?
C5 C6 C7 C8 178.6(9) . . . . ?
C6 C7 C8 C9 0.4(10) . . . . ?
C7 C8 C9 O1 -0.1(10) . . . . ?
C7 C8 C9 C10 -174.3(10) . . . . ?
C6 O1 C9 C8 -0.3(9) . . . . ?
C6 O1 C9 C10 175.4(7) . . . . ?
C8 C9 C10 C11 28.5(16) . . . . ?
O1 C9 C10 C11 -145.3(8) . . . . ?
C8 C9 C10 C45 -152.3(10) . . . . ?
O1 C9 C10 C45 33.9(11) . . . . ?
C9 C10 C11 O2 178.3(8) . . . . ?
C45 C10 C11 O2 -0.9(13) . . . . ?
C9 C10 C11 C12 -0.2(15) . . . . ?
C45 C10 C11 C12 -179.4(9) . . . . ?
C14 O2 C11 C10 -176.1(8) . . . . ?
C14 O2 C11 C12 2.7(9) . . . . ?
C10 C11 C12 C13 178.1(10) . . . . ?
O2 C11 C12 C13 -0.5(10) . . . . ?
C11 C12 C13 C14 -2.0(11) . . . . ?
C11 O2 C14 C15 174.0(8) . . . . ?
C11 O2 C14 C13 -3.9(10) . . . . ?
C12 C13 C14 C15 -173.8(11) . . . . ?
C12 C13 C14 O2 3.7(11) . . . . ?
O2 C14 C15 C16 0.8(15) . . . . ?
C13 C14 C15 C16 178.1(10) . . . . ?
O2 C14 C15 C51 -176.3(8) . . . . ?
C13 C14 C15 C51 1.0(16) . . . . ?
C14 C15 C16 C17 -169.1(10) . . . . ?
C51 C15 C16 C17 8.0(14) . . . . ?
C14 C15 C16 S3 9.5(14) . . . . ?
C51 C15 C16 S3 -173.4(7) . . . . ?
C19 S3 C16 C17 0.3(7) . . . . ?
C19 S3 C16 C15 -178.6(8) . . . . ?
C15 C16 C17 C18 178.8(9) . . . . ?
S3 C16 C17 C18 0.1(10) . . . . ?
C16 C17 C18 C19 -0.5(12) . . . . ?
C17 C18 C19 C20 -178.8(9) . . . . ?
C17 C18 C19 S3 0.7(11) . . . . ?
C16 S3 C19 C18 -0.6(8) . . . . ?
C16 S3 C19 C20 179.1(8) . . . . ?
C18 C19 C20 C21 178.2(10) . . . . ?
S3 C19 C20 C21 -1.3(13) . . . . ?
C18 C19 C20 S4 -0.8(14) . . . . ?
S3 C19 C20 S4 179.6(5) . . . . ?
C23 S4 C20 C21 0.2(7) . . . . ?
C23 S4 C20 C19 179.4(8) . . . . ?
C19 C20 C21 C22 -178.4(9) . . . . ?
S4 C20 C21 C22 0.7(10) . . . . ?
C20 C21 C22 C23 -1.6(11) . . . . ?
C21 C22 C23 C24 178.8(9) . . . . ?
C21 C22 C23 S4 1.7(10) . . . . ?
C20 S4 C23 C22 -1.0(7) . . . . ?
C20 S4 C23 C24 -178.5(8) . . . . ?
C22 C23 C24 C25 -17.8(15) . . . . ?
S4 C23 C24 C25 159.2(8) . . . . ?
C22 C23 C24 C57 160.6(9) . . . . ?
S4 C23 C24 C57 -22.4(12) . . . . ?
C23 C24 C25 O4 -9.2(14) . . . . ?
C57 C24 C25 O4 172.4(8) . . . . ?
C23 C24 C25 C26 171.2(10) . . . . ?
C57 C24 C25 C26 -7.2(16) . . . . ?
C28 O4 C25 C24 179.5(8) . . . . ?
C28 O4 C25 C26 -0.8(10) . . . . ?
C24 C25 C26 C27 -179.1(10) . . . . ?
O4 C25 C26 C27 1.3(11) . . . . ?
C25 C26 C27 C28 -1.2(11) . . . . ?
C25 O4 C28 C29 175.1(9) . . . . ?
C25 O4 C28 C27 0.1(10) . . . . ?
C26 C27 C28 C29 -173.6(10) . . . . ?
C26 C27 C28 O4 0.7(10) . . . . ?
O4 C28 C29 C30 -6.1(14) . . . . ?
C27 C28 C29 C30 167.4(9) . . . . ?
O4 C28 C29 C63 177.4(8) . . . . ?
C27 C28 C29 C63 -9.1(16) . . . . ?
C33 O3 C30 C31 -1.2(9) . . . . ?
C33 O3 C30 C29 178.9(7) . . . . ?
C28 C29 C30 C31 -11.4(16) . . . . ?
C63 C29 C30 C31 165.2(9) . . . . ?
C28 C29 C30 O3 168.4(8) . . . . ?
C63 C29 C30 O3 -15.0(11) . . . . ?
O3 C30 C31 C32 1.4(10) . . . . ?
C29 C30 C31 C32 -178.8(10) . . . . ?
C30 C31 C32 C33 -1.0(10) . . . . ?
C30 O3 C33 C32 0.6(9) . . . . ?
C30 O3 C33 C34 -175.4(7) . . . . ?
C31 C32 C33 O3 0.2(10) . . . . ?
C31 C32 C33 C34 175.1(10) . . . . ?
O3 C33 C34 C35 -169.0(8) . . . . ?
C32 C33 C34 C35 16.4(17) . . . . ?
O3 C33 C34 C69 12.3(12) . . . . ?
C32 C33 C34 C69 -162.3(10) . . . . ?
C33 C34 C35 C36 -165.1(9) . . . . ?
C69 C34 C35 C36 13.7(14) . . . . ?
C33 C34 C35 S2 14.6(13) . . . . ?
C69 C34 C35 S2 -166.7(7) . . . . ?
C38 S2 C35 C34 -179.1(8) . . . . ?
C38 S2 C35 C36 0.6(7) . . . . ?
C34 C35 C36 C37 177.9(9) . . . . ?
S2 C35 C36 C37 -1.8(10) . . . . ?
C35 C36 C37 C38 2.4(12) . . . . ?
C2 C1 C38 C37 3.9(16) . . . . ?
S1 C1 C38 C37 -171.3(7) . . . . ?
C2 C1 C38 S2 -177.7(7) . . . . ?
S1 C1 C38 S2 7.1(12) . . . . ?
C36 C37 C38 C1 176.7(9) . . . . ?
C36 C37 C38 S2 -1.8(10) . . . . ?
C35 S2 C38 C1 -178.0(8) . . . . ?
C35 S2 C38 C37 0.6(7) . . . . ?
C4 C5 C39 C40 -55.7(12) . . . . ?
C6 C5 C39 C40 120.2(9) . . . . ?
C4 C5 C39 C44 125.4(9) . . . . ?
C6 C5 C39 C44 -58.8(12) . . . . ?
C44 C39 C40 C41 0.9(12) . . . . ?
C5 C39 C40 C41 -178.1(8) . . . . ?
C44 C39 C40 F1 -179.3(7) . . . . ?
C5 C39 C40 F1 1.7(12) . . . . ?
F1 C40 C41 F2 -0.8(12) . . . . ?
C39 C40 C41 F2 179.1(7) . . . . ?
F1 C40 C41 C42 -179.9(7) . . . . ?
C39 C40 C41 C42 -0.1(13) . . . . ?
F2 C41 C42 F3 1.0(12) . . . . ?
C40 C41 C42 F3 -179.8(8) . . . . ?
F2 C41 C42 C43 -179.1(8) . . . . ?
C40 C41 C42 C43 0.1(13) . . . . ?
F3 C42 C43 F4 0.5(13) . . . . ?
C41 C42 C43 F4 -179.5(8) . . . . ?
F3 C42 C43 C44 179.0(8) . . . . ?
C41 C42 C43 C44 -1.0(13) . . . . ?
F4 C43 C44 F5 -0.8(12) . . . . ?
C42 C43 C44 F5 -179.3(7) . . . . ?
F4 C43 C44 C39 -179.7(7) . . . . ?
C42 C43 C44 C39 1.9(13) . . . . ?
C40 C39 C44 F5 179.4(7) . . . . ?
C5 C39 C44 F5 -1.6(12) . . . . ?
C40 C39 C44 C43 -1.8(12) . . . . ?
C5 C39 C44 C43 177.2(8) . . . . ?
C11 C10 C45 C46 -129.7(9) . . . . ?
C9 C10 C45 C46 51.1(11) . . . . ?
C11 C10 C45 C50 50.5(11) . . . . ?
C9 C10 C45 C50 -128.7(9) . . . . ?
C50 C45 C46 C47 -0.3(12) . . . . ?
C10 C45 C46 C47 179.9(7) . . . . ?
C45 C46 C47 C48 0.6(13) . . . . ?
C46 C47 C48 C49 -0.2(14) . . . . ?
C47 C48 C49 C50 -0.6(13) . . . . ?
C48 C49 C50 C45 0.9(13) . . . . ?
C46 C45 C50 C49 -0.4(12) . . . . ?
C10 C45 C50 C49 179.4(7) . . . . ?
C14 C15 C51 C52 65.6(13) . . . . ?
C16 C15 C51 C52 -111.8(10) . . . . ?
C14 C15 C51 C56 -114.7(11) . . . . ?
C16 C15 C51 C56 67.9(12) . . . . ?
C56 C51 C52 F6 -177.5(9) . . . . ?
C15 C51 C52 F6 2.2(15) . . . . ?
C56 C51 C52 C53 3.2(16) . . . . ?
C15 C51 C52 C53 -177.1(9) . . . . ?
F6 C52 C53 F7 2.0(15) . . . . ?
C51 C52 C53 F7 -178.7(10) . . . . ?
F6 C52 C53 C54 178.0(10) . . . . ?
C51 C52 C53 C54 -2.7(17) . . . . ?
F7 C53 C54 F8 -3.5(18) . . . . ?
C52 C53 C54 F8 -179.5(10) . . . . ?
F7 C53 C54 C55 179.0(12) . . . . ?
C52 C53 C54 C55 3.0(19) . . . . ?
F8 C54 C55 F9 -2(2) . . . . ?
C53 C54 C55 F9 175.9(12) . . . . ?
F8 C54 C55 C56 178.5(12) . . . . ?
C53 C54 C55 C56 -4(2) . . . . ?
C52 C51 C56 F10 -176.4(9) . . . . ?
C15 C51 C56 F10 3.9(16) . . . . ?
C52 C51 C56 C55 -4.1(17) . . . . ?
C15 C51 C56 C55 176.2(11) . . . . ?
F9 C55 C56 F10 -3(2) . . . . ?
C54 C55 C56 F10 177.1(12) . . . . ?
F9 C55 C56 C51 -175.3(11) . . . . ?
C54 C55 C56 C51 5(2) . . . . ?
C25 C24 C57 C58 123.0(9) . . . . ?
C23 C24 C57 C58 -55.5(12) . . . . ?
C25 C24 C57 C62 -54.1(13) . . . . ?
C23 C24 C57 C62 127.4(9) . . . . ?
C62 C57 C58 F11 176.9(8) . . . . ?
C24 C57 C58 F11 -0.5(13) . . . . ?
C62 C57 C58 C59 -0.7(13) . . . . ?
C24 C57 C58 C59 -178.1(8) . . . . ?
F11 C58 C59 F12 2.7(13) . . . . ?
C57 C58 C59 F12 -179.6(8) . . . . ?
F11 C58 C59 C60 -177.4(8) . . . . ?
C57 C58 C59 C60 0.3(14) . . . . ?
F12 C59 C60 F13 -0.3(13) . . . . ?
C58 C59 C60 F13 179.8(8) . . . . ?
F12 C59 C60 C61 179.5(8) . . . . ?
C58 C59 C60 C61 -0.4(13) . . . . ?
F13 C60 C61 F14 -1.6(13) . . . . ?
C59 C60 C61 F14 178.6(8) . . . . ?
F13 C60 C61 C62 -179.1(8) . . . . ?
C59 C60 C61 C62 1.1(13) . . . . ?
F14 C61 C62 F15 4.3(13) . . . . ?
C60 C61 C62 F15 -178.3(7) . . . . ?
F14 C61 C62 C57 -179.1(8) . . . . ?
C60 C61 C62 C57 -1.7(14) . . . . ?
C58 C57 C62 C61 1.5(13) . . . . ?
C24 C57 C62 C61 178.8(8) . . . . ?
C58 C57 C62 F15 178.1(7) . . . . ?
C24 C57 C62 F15 -4.6(13) . . . . ?
C28 C29 C63 C64 123.8(10) . . . . ?
C30 C29 C63 C64 -52.8(12) . . . . ?
C28 C29 C63 C68 -54.0(13) . . . . ?
C30 C29 C63 C68 129.4(9) . . . . ?
C68 C63 C64 C65 0.5(16) . . . . ?
C29 C63 C64 C65 -177.3(10) . . . . ?
C63 C64 C65 C66 -1.2(18) . . . . ?
C64 C65 C66 C67 2.4(19) . . . . ?
C65 C66 C67 C68 -3.1(18) . . . . ?
C64 C63 C68 C67 -1.1(15) . . . . ?
C29 C63 C68 C67 176.8(9) . . . . ?
C66 C67 C68 C63 2.5(16) . . . . ?
C35 C34 C69 C74 57.5(12) . . . . ?
C33 C34 C69 C74 -123.6(9) . . . . ?
C35 C34 C69 C70 -122.3(9) . . . . ?
C33 C34 C69 C70 56.6(12) . . . . ?
C74 C69 C70 F16 179.4(8) . . . . ?
C34 C69 C70 F16 -0.8(12) . . . . ?
C74 C69 C70 C71 -3.9(13) . . . . ?
C34 C69 C70 C71 175.9(8) . . . . ?
F16 C70 C71 C72 179.3(9) . . . . ?
C69 C70 C71 C72 2.6(15) . . . . ?
F16 C70 C71 F17 0.7(13) . . . . ?
C69 C70 C71 F17 -176.0(8) . . . . ?
F17 C71 C72 F18 2.1(17) . . . . ?
C70 C71 C72 F18 -176.4(9) . . . . ?
F17 C71 C72 C73 178.0(10) . . . . ?
C70 C71 C72 C73 -0.5(17) . . . . ?
C71 C72 C73 F19 179.8(10) . . . . ?
F18 C72 C73 F19 -4.1(16) . . . . ?
C71 C72 C73 C74 0.0(17) . . . . ?
F18 C72 C73 C74 176.0(9) . . . . ?
C70 C69 C74 F20 -176.5(7) . . . . ?
C34 C69 C74 F20 3.7(13) . . . . ?
C70 C69 C74 C73 3.5(13) . . . . ?
C34 C69 C74 C73 -176.3(8) . . . . ?
F19 C73 C74 F20 -1.4(13) . . . . ?
C72 C73 C74 F20 178.5(9) . . . . ?
F19 C73 C74 C69 178.6(8) . . . . ?
C72 C73 C74 C69 -1.5(15) . . . . ?
