#------------------------------------------------------------------------------
#$Date: 2023-06-29 11:02:19 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284544 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/17/7131749.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_7131749
loop_
_publ_author_name
'Villarón, David'
'Brugman, Guido E. A.'
'Siegler, Maxime A.'
'Wezenberg, Sander J.'
_publ_section_title
;
 Photoswitching of halide-binding affinity and selectivity in
 dithienylethene-strapped calix[4]pyrrole.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc02264a
_journal_year                    2023
_chemical_formula_sum            'C51 H57.47 Cl0.17 F6 N4 O5.91 S2'
_chemical_formula_weight         1005.26
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-08 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                91.974(4)
_cell_angle_beta                 100.406(3)
_cell_angle_gamma                94.069(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2802(4)
_cell_length_b                   14.3512(7)
_cell_length_c                   17.0649(7)
_cell_measurement_reflns_used    10929
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.6170
_cell_measurement_theta_min      2.3740
_cell_volume                     2467.12(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39820
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.020
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       plate
_exptl_crystal_F_000             1055
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         11350
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0532
_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)+(0.0463P)²+1.6978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8219
_reflns_number_total             11350
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02264a2.cif
_cod_data_source_block           o-1_1_3_alternate
_cod_database_code               7131749
_shelx_shelxl_version_number     2018/3
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.421
_oxdiff_exptl_absorpt_empirical_full_max 2.461
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
C7 C 0.7552(2) 1.17271(16) 0.41591(13) 0.0199(5) Uani 1 1 d . . . . .
C8 C 0.8460(2) 1.24448(18) 0.46984(15) 0.0280(5) Uani 1 1 d . . . . .
C9 C 0.7690(2) 1.33274(17) 0.46467(14) 0.0256(5) Uani 1 1 d . . . . .
C10 C 0.6715(2) 1.31711(17) 0.38516(14) 0.0229(5) Uani 1 1 d . . . . .
C11 C 0.6559(2) 1.21265(16) 0.36991(13) 0.0183(5) Uani 1 1 d . . . . .
C12 C 0.5489(2) 1.16783(16) 0.30754(13) 0.0193(5) Uani 1 1 d . . . . .
C13 C 0.4116(2) 1.18195(16) 0.30208(13) 0.0201(5) Uani 1 1 d . . . . .
H13 H 0.378125 1.221692 0.338114 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3341(2) 1.13188(16) 0.23924(13) 0.0193(5) Uani 1 1 d . . . . .
C16 C 0.5724(2) 1.10968(17) 0.24701(13) 0.0218(5) Uani 1 1 d . . . . .
C17 C 0.7020(2) 1.0824(2) 0.22848(14) 0.0295(6) Uani 1 1 d . . . . .
H17A H 0.771663 1.132057 0.248533 0.044 Uiso 1 1 calc R U . . .
H17B H 0.694437 1.073035 0.170623 0.044 Uiso 1 1 calc R U . . .
H17C H 0.724708 1.024156 0.254167 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1884(2) 1.12839(15) 0.21646(13) 0.0193(5) Uani 1 1 d . . . . .
C21 C -0.0009(2) 1.04672(16) 0.13386(14) 0.0208(5) Uani 1 1 d . . . . .
H21A H -0.026973 1.093733 0.094051 0.025 Uiso 1 1 calc R U . . .
H21B H -0.048764 1.055834 0.178602 0.025 Uiso 1 1 calc R U . . .
C22 C -0.0350(2) 0.94929(16) 0.09626(13) 0.0203(5) Uani 1 1 d . . . . .
H22A H 0.022461 0.938536 0.056604 0.024 Uiso 1 1 calc R U . . .
H22B H -0.128122 0.944173 0.067613 0.024 Uiso 1 1 calc R U . . .
C23 C -0.0175(2) 0.87367(15) 0.15736(13) 0.0181(5) Uani 1 1 d . . . . .
H23A H -0.081779 0.881165 0.193464 0.022 Uiso 1 1 calc R U . . .
H23B H 0.072629 0.884035 0.190047 0.022 Uiso 1 1 calc R U . . .
C24 C -0.0365(2) 0.77158(15) 0.12186(13) 0.0167(4) Uani 1 1 d . . . . .
C25 C -0.1814(2) 0.74925(17) 0.07895(14) 0.0209(5) Uani 1 1 d . . . . .
H25A H -0.201426 0.790776 0.034682 0.031 Uiso 1 1 calc R U . . .
H25B H -0.241219 0.758715 0.116672 0.031 Uiso 1 1 calc R U . . .
H25C H -0.193506 0.684072 0.058211 0.031 Uiso 1 1 calc R U . . .
C26 C -0.00668(19) 0.70703(15) 0.19057(13) 0.0162(4) Uani 1 1 d . . . . .
C27 C -0.0251(2) 0.71666(16) 0.26811(13) 0.0184(5) Uani 1 1 d . . . . .
H27 H -0.059011 0.768602 0.291424 0.022 Uiso 1 1 calc R U . . .
C28 C 0.0158(2) 0.63492(16) 0.30715(13) 0.0193(5) Uani 1 1 d . . . . .
H28 H 0.014181 0.622740 0.361346 0.023 Uiso 1 1 calc R U . . .
C29 C 0.05793(19) 0.57683(15) 0.25331(13) 0.0170(4) Uani 1 1 d . . . . .
C31 C 0.1049(2) 0.47962(15) 0.26104(13) 0.0175(4) Uani 1 1 d . . . . .
C32 C 0.0045(2) 0.40967(16) 0.20742(15) 0.0236(5) Uani 1 1 d . . . . .
H32A H -0.000117 0.424984 0.151518 0.035 Uiso 1 1 calc R U . . .
H32B H -0.083187 0.413163 0.221824 0.035 Uiso 1 1 calc R U . . .
H32C H 0.032610 0.346222 0.214723 0.035 Uiso 1 1 calc R U . . .
C33 C 0.1151(2) 0.45191(17) 0.34812(14) 0.0251(5) Uani 1 1 d . . . . .
H33A H 0.139418 0.387249 0.352597 0.038 Uiso 1 1 calc R U . . .
H33B H 0.029303 0.457156 0.364631 0.038 Uiso 1 1 calc R U . . .
H33C H 0.182986 0.493665 0.382579 0.038 Uiso 1 1 calc R U . . .
C34 C 0.2406(2) 0.47398(15) 0.23851(13) 0.0171(4) Uani 1 1 d . . . . .
C35 C 0.2958(2) 0.39846(16) 0.21038(14) 0.0215(5) Uani 1 1 d . . . . .
H35 H 0.252211 0.338226 0.195287 0.026 Uiso 1 1 calc R U . . .
C36 C 0.4309(2) 0.42685(16) 0.20790(13) 0.0207(5) Uani 1 1 d . . . . .
H36 H 0.493373 0.388658 0.190903 0.025 Uiso 1 1 calc R U . . .
C37 C 0.4547(2) 0.51823(15) 0.23414(12) 0.0170(4) Uani 1 1 d . . . . .
C39 C 0.5797(2) 0.58405(15) 0.24390(13) 0.0180(5) Uani 1 1 d . . . . .
C40 C 0.6786(2) 0.53928(17) 0.19836(14) 0.0212(5) Uani 1 1 d . . . . .
H40A H 0.638293 0.529267 0.141841 0.032 Uiso 1 1 calc R U . . .
H40B H 0.700536 0.479164 0.220765 0.032 Uiso 1 1 calc R U . . .
H40C H 0.759704 0.581055 0.203635 0.032 Uiso 1 1 calc R U . . .
C41 C 0.5496(2) 0.67644(16) 0.20751(13) 0.0174(4) Uani 1 1 d . . . . .
C42 C 0.5988(2) 0.76672(16) 0.23004(13) 0.0194(5) Uani 1 1 d . . . . .
H42 H 0.655782 0.787117 0.278758 0.023 Uiso 1 1 calc R U . . .
C43 C 0.5488(2) 0.82400(16) 0.16692(13) 0.0195(5) Uani 1 1 d . . . . .
H43 H 0.565633 0.889898 0.166270 0.023 Uiso 1 1 calc R U . . .
C44 C 0.47223(19) 0.76775(15) 0.10730(13) 0.0161(4) Uani 1 1 d . . . . .
C46 C 0.3985(2) 0.78834(15) 0.02544(13) 0.0172(4) Uani 1 1 d . . . . .
C47 C 0.4475(2) 0.72924(18) -0.03893(14) 0.0244(5) Uani 1 1 d . . . . .
H47A H 0.543237 0.743251 -0.035051 0.037 Uiso 1 1 calc R U . . .
H47B H 0.401326 0.744240 -0.091851 0.037 Uiso 1 1 calc R U . . .
H47C H 0.429187 0.662675 -0.030810 0.037 Uiso 1 1 calc R U . . .
C48 C 0.4270(2) 0.89228(16) 0.01132(14) 0.0233(5) Uani 1 1 d . . . . .
H48A H 0.396353 0.930621 0.051955 0.035 Uiso 1 1 calc R U . . .
H48B H 0.380291 0.906412 -0.041710 0.035 Uiso 1 1 calc R U . . .
H48C H 0.522663 0.906141 0.014706 0.035 Uiso 1 1 calc R U . . .
C49 C 0.2506(2) 0.76748(15) 0.01967(12) 0.0160(4) Uani 1 1 d . . . . .
C50 C 0.1523(2) 0.74444(15) -0.04521(13) 0.0189(5) Uani 1 1 d . . . . .
H50 H 0.163877 0.733865 -0.098688 0.023 Uiso 1 1 calc R U . . .
C51 C 0.0292(2) 0.73930(15) -0.01738(13) 0.0188(5) Uani 1 1 d . . . . .
H51 H -0.055966 0.724317 -0.049287 0.023 Uiso 1 1 calc R U . . .
C52 C 0.0548(2) 0.75957(15) 0.06290(13) 0.0163(4) Uani 1 1 d . . . . .
C54 C 0.6478(2) 0.60023(16) 0.33231(13) 0.0189(5) Uani 1 1 d . . . . .
H54A H 0.687424 0.541932 0.350170 0.023 Uiso 1 1 calc R U . . .
H54B H 0.721445 0.649355 0.335458 0.023 Uiso 1 1 calc R U . . .
C55 C 0.5599(2) 0.62881(16) 0.39092(13) 0.0213(5) Uani 1 1 d . . . . .
H55A H 0.501925 0.676587 0.367052 0.026 Uiso 1 1 calc R U . . .
H55B H 0.502187 0.573666 0.400328 0.026 Uiso 1 1 calc R U . . .
C56 C 0.6403(2) 0.66784(16) 0.47000(14) 0.0242(5) Uani 1 1 d . . . . .
H56A H 0.581087 0.675319 0.509183 0.029 Uiso 1 1 calc R U . . .
H56B H 0.706800 0.623993 0.490975 0.029 Uiso 1 1 calc R U . . .
C58 C 0.6425(2) 0.83467(17) 0.46928(13) 0.0216(5) Uani 1 1 d . . . . .
C60 C 0.7140(2) 0.91814(17) 0.44540(13) 0.0207(5) Uani 1 1 d . . . . .
C61 C 0.6786(2) 1.00787(16) 0.44574(13) 0.0199(5) Uani 1 1 d . . . . .
H61 H 0.598899 1.025665 0.460727 0.024 Uiso 1 1 calc R U . . .
C62 C 0.7739(2) 1.07227(16) 0.42120(12) 0.0194(5) Uani 1 1 d . . . . .
C63 C 0.8811(2) 1.02912(17) 0.40284(13) 0.0221(5) Uani 1 1 d . . . . .
C65 C 1.0010(2) 1.0697(2) 0.37293(15) 0.0305(6) Uani 1 1 d . . . . .
H65A H 0.979630 1.127131 0.345632 0.046 Uiso 1 1 calc R U . . .
H65B H 1.027141 1.024293 0.335603 0.046 Uiso 1 1 calc R U . . .
H65C H 1.074220 1.083992 0.418076 0.046 Uiso 1 1 calc R U . . .
N30 N 0.04269(17) 0.62161(13) 0.18197(11) 0.0163(4) Uani 1 1 d D . . . .
H30N H 0.071(2) 0.6019(17) 0.1394(13) 0.020 Uiso 1 1 d D U . . .
N38 N 0.33808(17) 0.54672(13) 0.25291(11) 0.0170(4) Uani 1 1 d D . . . .
H38N H 0.323(2) 0.6032(15) 0.2657(14) 0.020 Uiso 1 1 d D U . . .
N45 N 0.47272(17) 0.67824(13) 0.13289(11) 0.0180(4) Uani 1 1 d D . . . .
H45N H 0.422(2) 0.6325(16) 0.1091(14) 0.022 Uiso 1 1 d D U . . .
N53 N 0.19109(17) 0.77724(13) 0.08510(11) 0.0166(4) Uani 1 1 d D . . . .
H53N H 0.234(2) 0.7857(17) 0.1326(12) 0.020 Uiso 1 1 d D U . . .
O19 O 0.11984(15) 1.18225(11) 0.24216(10) 0.0246(4) Uani 1 1 d . . . . .
O20 O 0.14258(14) 1.05743(11) 0.16299(9) 0.0219(3) Uani 1 1 d . . . . .
O57 O 0.70713(15) 0.75840(11) 0.45873(9) 0.0238(4) Uani 1 1 d . . . . .
O59 O 0.54053(16) 0.83546(12) 0.49509(10) 0.0285(4) Uani 1 1 d . . . . .
F1 F 0.87496(17) 1.21691(11) 0.54570(9) 0.0452(4) Uani 1 1 d . . . . .
F2 F 0.96340(14) 1.26285(12) 0.44622(11) 0.0484(5) Uani 1 1 d . . . . .
F3 F 0.70138(14) 1.33667(10) 0.52512(8) 0.0306(3) Uani 1 1 d . . . . .
F4 F 0.84809(14) 1.41277(10) 0.46895(9) 0.0355(4) Uani 1 1 d . . . . .
F5 F 0.55689(13) 1.35689(9) 0.38790(8) 0.0276(3) Uani 1 1 d . . . . .
F6 F 0.72484(14) 1.35874(10) 0.32656(8) 0.0316(3) Uani 1 1 d . . . . .
S15 S 0.42708(5) 1.06945(4) 0.18530(3) 0.02373(14) Uani 1 1 d . . . . .
S64 S 0.86404(6) 0.91095(4) 0.41415(3) 0.02313(14) Uani 1 1 d . . . . .
C1S C 0.1983(11) 0.5041(12) -0.0028(6) 0.0369(18) Uani 0.641(5) 1 d D U P A 1
H1S1 H 0.186412 0.551573 -0.042888 0.055 Uiso 0.641(5) 1 calc R U P A 1
H1S2 H 0.117185 0.462283 -0.008696 0.055 Uiso 0.641(5) 1 calc R U P A 1
H1S3 H 0.272693 0.467775 -0.010330 0.055 Uiso 0.641(5) 1 calc R U P A 1
O1S O 0.2251(3) 0.54823(18) 0.07408(15) 0.0258(8) Uani 0.641(5) 1 d D U P A 1
H1S H 0.240994 0.507876 0.108318 0.039 Uiso 0.641(5) 1 calc R U P A 1
C1S' C 0.1970(19) 0.509(2) 0.0136(13) 0.0369(18) Uani 0.359(5) 1 d D U P A 2
H1S4 H 0.169795 0.569399 0.030596 0.055 Uiso 0.359(5) 1 calc R U P A 2
H1S5 H 0.146650 0.458367 0.034803 0.055 Uiso 0.359(5) 1 calc R U P A 2
H1S6 H 0.179647 0.502638 -0.044835 0.055 Uiso 0.359(5) 1 calc R U P A 2
O1S' O 0.3333(5) 0.5042(4) 0.0424(3) 0.0401(17) Uani 0.359(5) 1 d D U P A 2
C2S C 0.3314(3) 0.8469(3) 0.3165(2) 0.0338(7) Uani 0.914(2) 1 d . U P B 1
H2S4 H 0.335801 0.833267 0.372774 0.051 Uiso 0.914(2) 1 calc R U P B 1
H2S5 H 0.272317 0.896913 0.302885 0.051 Uiso 0.914(2) 1 calc R U P B 1
H2S6 H 0.420393 0.866930 0.307425 0.051 Uiso 0.914(2) 1 calc R U P B 1
O2S O 0.2815(2) 0.76486(16) 0.26773(13) 0.0308(5) Uani 0.914(2) 1 d . U P B 1
H2S H 0.203814 0.749233 0.273829 0.046 Uiso 0.914(2) 1 calc R U P B 1
C2S' C 0.267(3) 0.8528(13) 0.3635(18) 0.0338(7) Uani 0.086(2) 1 d D U P B 2
H2S1 H 0.171969 0.830905 0.352639 0.041 Uiso 0.086(2) 1 calc R U P B 2
H2S2 H 0.307520 0.832661 0.416781 0.041 Uiso 0.086(2) 1 calc R U P B 2
Cl1' Cl 0.2867(10) 0.9762(6) 0.3606(5) 0.048(3) Uani 0.086(2) 1 d D U P B 2
Cl2' Cl 0.3478(11) 0.8057(9) 0.2895(6) 0.038(3) Uani 0.086(2) 1 d D U 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'
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'
F F 0.0171 0.0103 '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
C11 C7 C62 127.4(2) . . ?
C11 C7 C8 111.3(2) . . ?
C62 C7 C8 121.13(19) . . ?
F2 C8 F1 106.4(2) . . ?
F2 C8 C7 113.0(2) . . ?
F1 C8 C7 112.0(2) . . ?
F2 C8 C9 109.7(2) . . ?
F1 C8 C9 111.7(2) . . ?
C7 C8 C9 104.22(19) . . ?
F3 C9 F4 107.78(18) . . ?
F3 C9 C10 109.69(18) . . ?
F4 C9 C10 113.0(2) . . ?
F3 C9 C8 109.4(2) . . ?
F4 C9 C8 113.3(2) . . ?
C10 C9 C8 103.61(19) . . ?
F5 C10 F6 106.51(18) . . ?
F5 C10 C11 114.49(18) . . ?
F6 C10 C11 110.23(18) . . ?
F5 C10 C9 111.44(19) . . ?
F6 C10 C9 109.55(18) . . ?
C11 C10 C9 104.63(19) . . ?
C7 C11 C12 128.5(2) . . ?
C7 C11 C10 110.18(19) . . ?
C12 C11 C10 121.15(19) . . ?
C16 C12 C13 112.70(19) . . ?
C16 C12 C11 123.0(2) . . ?
C13 C12 C11 124.2(2) . . ?
C14 C13 C12 112.3(2) . . ?
C14 C13 H13 123.9 . . ?
C12 C13 H13 123.9 . . ?
C13 C14 C18 127.0(2) . . ?
C13 C14 S15 111.65(17) . . ?
C18 C14 S15 121.33(17) . . ?
C12 C16 C17 129.2(2) . . ?
C12 C16 S15 111.11(17) . . ?
C17 C16 S15 119.62(17) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O19 C18 O20 124.6(2) . . ?
O19 C18 C14 124.5(2) . . ?
O20 C18 C14 110.88(19) . . ?
O20 C21 C22 107.66(17) . . ?
O20 C21 H21A 110.2 . . ?
C22 C21 H21A 110.2 . . ?
O20 C21 H21B 110.2 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C21 C22 C23 112.68(19) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 115.30(18) . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
C24 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C52 C24 C26 111.34(17) . . ?
C52 C24 C25 109.20(17) . . ?
C26 C24 C25 109.02(17) . . ?
C52 C24 C23 109.63(17) . . ?
C26 C24 C23 107.79(17) . . ?
C25 C24 C23 109.85(17) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N30 C26 C27 106.98(19) . . ?
N30 C26 C24 122.60(19) . . ?
C27 C26 C24 130.4(2) . . ?
C26 C27 C28 107.7(2) . . ?
C26 C27 H27 126.2 . . ?
C28 C27 H27 126.2 . . ?
C29 C28 C27 108.25(19) . . ?
C29 C28 H28 125.9 . . ?
C27 C28 H28 125.9 . . ?
C28 C29 N30 106.58(19) . . ?
C28 C29 C31 130.9(2) . . ?
N30 C29 C31 122.42(19) . . ?
C29 C31 C34 111.98(17) . . ?
C29 C31 C32 109.59(17) . . ?
C34 C31 C32 109.30(18) . . ?
C29 C31 C33 109.25(18) . . ?
C34 C31 C33 107.98(17) . . ?
C32 C31 C33 108.67(18) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N38 107.18(18) . . ?
C35 C34 C31 129.33(19) . . ?
N38 C34 C31 123.10(19) . . ?
C34 C35 C36 107.5(2) . . ?
C34 C35 H35 126.3 . . ?
C36 C35 H35 126.3 . . ?
C37 C36 C35 108.1(2) . . ?
C37 C36 H36 126.0 . . ?
C35 C36 H36 126.0 . . ?
C36 C37 N38 107.14(18) . . ?
C36 C37 C39 130.9(2) . . ?
N38 C37 C39 121.91(19) . . ?
C41 C39 C37 110.79(17) . . ?
C41 C39 C54 110.21(18) . . ?
C37 C39 C54 111.98(17) . . ?
C41 C39 C40 107.47(17) . . ?
C37 C39 C40 108.34(18) . . ?
C54 C39 C40 107.88(17) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N45 107.16(19) . . ?
C42 C41 C39 132.1(2) . . ?
N45 C41 C39 120.16(19) . . ?
C41 C42 C43 107.3(2) . . ?
C41 C42 H42 126.4 . . ?
C43 C42 H42 126.4 . . ?
C44 C43 C42 108.1(2) . . ?
C44 C43 H43 125.9 . . ?
C42 C43 H43 125.9 . . ?
C43 C44 N45 106.97(19) . . ?
C43 C44 C46 132.0(2) . . ?
N45 C44 C46 120.97(18) . . ?
C49 C46 C44 110.63(17) . . ?
C49 C46 C48 109.09(18) . . ?
C44 C46 C48 108.68(17) . . ?
C49 C46 C47 109.85(18) . . ?
C44 C46 C47 109.86(18) . . ?
C48 C46 C47 108.69(18) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N53 107.58(18) . . ?
C50 C49 C46 130.70(19) . . ?
N53 C49 C46 121.54(18) . . ?
C49 C50 C51 107.19(19) . . ?
C49 C50 H50 126.4 . . ?
C51 C50 H50 126.4 . . ?
C52 C51 C50 108.33(19) . . ?
C52 C51 H51 125.8 . . ?
C50 C51 H51 125.8 . . ?
C51 C52 N53 106.84(18) . . ?
C51 C52 C24 131.47(19) . . ?
N53 C52 C24 121.49(18) . . ?
C55 C54 C39 116.56(18) . . ?
C55 C54 H54A 108.2 . . ?
C39 C54 H54A 108.2 . . ?
C55 C54 H54B 108.2 . . ?
C39 C54 H54B 108.2 . . ?
H54A C54 H54B 107.3 . . ?
C56 C55 C54 112.23(19) . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
O57 C56 C55 109.45(18) . . ?
O57 C56 H56A 109.8 . . ?
C55 C56 H56A 109.8 . . ?
O57 C56 H56B 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
O59 C58 O57 125.4(2) . . ?
O59 C58 C60 124.3(2) . . ?
O57 C58 C60 110.30(19) . . ?
C61 C60 C58 127.8(2) . . ?
C61 C60 S64 111.25(17) . . ?
C58 C60 S64 120.94(18) . . ?
C60 C61 C62 112.8(2) . . ?
C60 C61 H61 123.6 . . ?
C62 C61 H61 123.6 . . ?
C63 C62 C61 112.4(2) . . ?
C63 C62 C7 125.4(2) . . ?
C61 C62 C7 122.18(19) . . ?
C62 C63 C65 129.9(2) . . ?
C62 C63 S64 111.31(17) . . ?
C65 C63 S64 118.71(18) . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C26 N30 C29 110.51(18) . . ?
C26 N30 H30N 124.4(16) . . ?
C29 N30 H30N 124.6(16) . . ?
C34 N38 C37 110.15(18) . . ?
C34 N38 H38N 123.0(16) . . ?
C37 N38 H38N 126.3(16) . . ?
C44 N45 C41 110.47(18) . . ?
C44 N45 H45N 123.8(17) . . ?
C41 N45 H45N 125.0(17) . . ?
C49 N53 C52 110.06(17) . . ?
C49 N53 H53N 123.4(16) . . ?
C52 N53 H53N 126.1(16) . . ?
C18 O20 C21 116.75(17) . . ?
C58 O57 C56 117.06(18) . . ?
C16 S15 C14 92.23(11) . . ?
C63 S64 C60 92.22(11) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O1S' C1S' H1S4 109.5 . . ?
O1S' C1S' H1S5 109.5 . . ?
H1S4 C1S' H1S5 109.5 . . ?
O1S' C1S' H1S6 109.5 . . ?
H1S4 C1S' H1S6 109.5 . . ?
H1S5 C1S' H1S6 109.5 . . ?
O2S C2S H2S4 109.5 . . ?
O2S C2S H2S5 109.5 . . ?
H2S4 C2S H2S5 109.5 . . ?
O2S C2S H2S6 109.5 . . ?
H2S4 C2S H2S6 109.5 . . ?
H2S5 C2S H2S6 109.5 . . ?
C2S O2S H2S 109.5 . . ?
Cl1' C2S' Cl2' 107.4(18) . . ?
Cl1' C2S' H2S1 110.2 . . ?
Cl2' C2S' H2S1 110.2 . . ?
Cl1' C2S' H2S2 110.2 . . ?
Cl2' C2S' H2S2 110.2 . . ?
H2S1 C2S' H2S2 108.5 . . ?
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
C7 C11 1.346(3) . ?
C7 C62 1.471(3) . ?
C7 C8 1.505(3) . ?
C8 F2 1.352(3) . ?
C8 F1 1.354(3) . ?
C8 C9 1.537(4) . ?
C9 F3 1.346(3) . ?
C9 F4 1.351(3) . ?
C9 C10 1.534(3) . ?
C10 F5 1.353(3) . ?
C10 F6 1.360(3) . ?
C10 C11 1.505(3) . ?
C11 C12 1.478(3) . ?
C12 C16 1.371(3) . ?
C12 C13 1.427(3) . ?
C13 C14 1.363(3) . ?
C13 H13 0.9500 . ?
C14 C18 1.475(3) . ?
C14 S15 1.717(2) . ?
C16 C17 1.499(3) . ?
C16 S15 1.715(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O19 1.205(3) . ?
C18 O20 1.343(3) . ?
C21 O20 1.464(3) . ?
C21 C22 1.509(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.528(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.552(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C52 1.509(3) . ?
C24 C26 1.521(3) . ?
C24 C25 1.542(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N30 1.373(3) . ?
C26 C27 1.374(3) . ?
C27 C28 1.421(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.367(3) . ?
C28 H28 0.9500 . ?
C29 N30 1.385(3) . ?
C29 C31 1.511(3) . ?
C31 C34 1.519(3) . ?
C31 C32 1.536(3) . ?
C31 C33 1.539(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.370(3) . ?
C34 N38 1.378(3) . ?
C35 C36 1.428(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.362(3) . ?
C36 H36 0.9500 . ?
C37 N38 1.380(3) . ?
C37 C39 1.521(3) . ?
C39 C41 1.512(3) . ?
C39 C54 1.546(3) . ?
C39 C40 1.547(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.373(3) . ?
C41 N45 1.374(3) . ?
C42 C43 1.422(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(3) . ?
C43 H43 0.9500 . ?
C44 N45 1.371(3) . ?
C44 C46 1.513(3) . ?
C46 C49 1.513(3) . ?
C46 C48 1.535(3) . ?
C46 C47 1.542(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.371(3) . ?
C49 N53 1.374(3) . ?
C50 C51 1.427(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.365(3) . ?
C51 H51 0.9500 . ?
C52 N53 1.386(3) . ?
C54 C55 1.529(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.516(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O57 1.462(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C58 O59 1.209(3) . ?
C58 O57 1.343(3) . ?
C58 C60 1.469(3) . ?
C60 C61 1.363(3) . ?
C60 S64 1.729(2) . ?
C61 C62 1.427(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.380(3) . ?
C63 C65 1.505(3) . ?
C63 S64 1.714(2) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
N30 H30N 0.876(19) . ?
N38 H38N 0.86(2) . ?
N45 H45N 0.85(2) . ?
N53 H53N 0.851(19) . ?
C1S O1S 1.409(10) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1S H1S 0.8400 . ?
C1S' O1S' 1.406(18) . ?
C1S' H1S4 0.9800 . ?
C1S' H1S5 0.9800 . ?
C1S' H1S6 0.9800 . ?
C2S O2S 1.427(4) . ?
C2S H2S4 0.9800 . ?
C2S H2S5 0.9800 . ?
C2S H2S6 0.9800 . ?
O2S H2S 0.8400 . ?
C2S' Cl1' 1.77(2) . ?
C2S' Cl2' 1.77(2) . ?
C2S' H2S1 0.9900 . ?
C2S' H2S2 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N30 H30N O1S 0.876(19) 2.26(2) 3.068(3) 154(2) . yes
N38 H38N O2S 0.86(2) 2.39(2) 3.234(3) 166(2) . yes
N45 H45N O1S 0.85(2) 2.25(2) 3.040(3) 154(2) . yes
N45 H45N O1S' 0.85(2) 2.18(2) 3.017(5) 167(2) . yes
N53 H53N O2S 0.851(19) 2.30(2) 3.102(3) 156(2) . yes
O1S H1S N38 0.84 2.52 3.064(3) 123.8 . yes
O2S H2S N30 0.84 2.64 3.190(3) 123.9 . yes
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
C11 C7 C8 F2 -105.8(2) . . . . ?
C62 C7 C8 F2 78.6(3) . . . . ?
C11 C7 C8 F1 134.1(2) . . . . ?
C62 C7 C8 F1 -41.6(3) . . . . ?
C11 C7 C8 C9 13.2(3) . . . . ?
C62 C7 C8 C9 -162.46(19) . . . . ?
F2 C8 C9 F3 -144.33(19) . . . . ?
F1 C8 C9 F3 -26.7(3) . . . . ?
C7 C8 C9 F3 94.4(2) . . . . ?
F2 C8 C9 F4 -24.1(3) . . . . ?
F1 C8 C9 F4 93.6(2) . . . . ?
C7 C8 C9 F4 -145.30(19) . . . . ?
F2 C8 C9 C10 98.7(2) . . . . ?
F1 C8 C9 C10 -143.63(19) . . . . ?
C7 C8 C9 C10 -22.5(2) . . . . ?
F3 C9 C10 F5 31.4(3) . . . . ?
F4 C9 C10 F5 -88.9(2) . . . . ?
C8 C9 C10 F5 148.15(19) . . . . ?
F3 C9 C10 F6 149.01(19) . . . . ?
F4 C9 C10 F6 28.7(3) . . . . ?
C8 C9 C10 F6 -94.3(2) . . . . ?
F3 C9 C10 C11 -92.8(2) . . . . ?
F4 C9 C10 C11 146.88(19) . . . . ?
C8 C9 C10 C11 23.9(2) . . . . ?
C62 C7 C11 C12 -6.9(4) . . . . ?
C8 C7 C11 C12 177.8(2) . . . . ?
C62 C7 C11 C10 177.7(2) . . . . ?
C8 C7 C11 C10 2.4(3) . . . . ?
F5 C10 C11 C7 -139.3(2) . . . . ?
F6 C10 C11 C7 100.7(2) . . . . ?
C9 C10 C11 C7 -17.0(2) . . . . ?
F5 C10 C11 C12 44.9(3) . . . . ?
F6 C10 C11 C12 -75.1(2) . . . . ?
C9 C10 C11 C12 167.22(19) . . . . ?
C7 C11 C12 C16 -50.6(3) . . . . ?
C10 C11 C12 C16 124.4(2) . . . . ?
C7 C11 C12 C13 131.3(3) . . . . ?
C10 C11 C12 C13 -53.8(3) . . . . ?
C16 C12 C13 C14 2.0(3) . . . . ?
C11 C12 C13 C14 -179.7(2) . . . . ?
C12 C13 C14 C18 178.9(2) . . . . ?
C12 C13 C14 S15 -1.3(2) . . . . ?
C13 C12 C16 C17 175.7(2) . . . . ?
C11 C12 C16 C17 -2.6(4) . . . . ?
C13 C12 C16 S15 -1.8(2) . . . . ?
C11 C12 C16 S15 179.82(17) . . . . ?
C13 C14 C18 O19 13.8(4) . . . . ?
S15 C14 C18 O19 -165.99(18) . . . . ?
C13 C14 C18 O20 -166.5(2) . . . . ?
S15 C14 C18 O20 13.7(3) . . . . ?
O20 C21 C22 C23 68.9(2) . . . . ?
C21 C22 C23 C24 -173.83(17) . . . . ?
C22 C23 C24 C52 55.0(2) . . . . ?
C22 C23 C24 C26 176.34(17) . . . . ?
C22 C23 C24 C25 -65.0(2) . . . . ?
C52 C24 C26 N30 -30.3(3) . . . . ?
C25 C24 C26 N30 90.2(2) . . . . ?
C23 C24 C26 N30 -150.59(18) . . . . ?
C52 C24 C26 C27 152.3(2) . . . . ?
C25 C24 C26 C27 -87.2(3) . . . . ?
C23 C24 C26 C27 32.0(3) . . . . ?
N30 C26 C27 C28 0.6(2) . . . . ?
C24 C26 C27 C28 178.3(2) . . . . ?
C26 C27 C28 C29 -0.2(2) . . . . ?
C27 C28 C29 N30 -0.3(2) . . . . ?
C27 C28 C29 C31 -176.5(2) . . . . ?
C28 C29 C31 C34 -125.7(2) . . . . ?
N30 C29 C31 C34 58.7(3) . . . . ?
C28 C29 C31 C32 112.9(2) . . . . ?
N30 C29 C31 C32 -62.8(2) . . . . ?
C28 C29 C31 C33 -6.1(3) . . . . ?
N30 C29 C31 C33 178.26(18) . . . . ?
C29 C31 C34 C35 -154.1(2) . . . . ?
C32 C31 C34 C35 -32.5(3) . . . . ?
C33 C31 C34 C35 85.6(3) . . . . ?
C29 C31 C34 N38 34.0(3) . . . . ?
C32 C31 C34 N38 155.7(2) . . . . ?
C33 C31 C34 N38 -86.3(2) . . . . ?
N38 C34 C35 C36 0.1(2) . . . . ?
C31 C34 C35 C36 -172.8(2) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C36 C37 N38 0.2(2) . . . . ?
C35 C36 C37 C39 -179.9(2) . . . . ?
C36 C37 C39 C41 132.0(2) . . . . ?
N38 C37 C39 C41 -48.1(3) . . . . ?
C36 C37 C39 C54 -104.6(3) . . . . ?
N38 C37 C39 C54 75.4(2) . . . . ?
C36 C37 C39 C40 14.3(3) . . . . ?
N38 C37 C39 C40 -165.75(19) . . . . ?
C37 C39 C41 C42 143.6(2) . . . . ?
C54 C39 C41 C42 19.1(3) . . . . ?
C40 C39 C41 C42 -98.2(3) . . . . ?
C37 C39 C41 N45 -46.4(3) . . . . ?
C54 C39 C41 N45 -170.89(18) . . . . ?
C40 C39 C41 N45 71.8(2) . . . . ?
N45 C41 C42 C43 0.4(2) . . . . ?
C39 C41 C42 C43 171.4(2) . . . . ?
C41 C42 C43 C44 -0.8(2) . . . . ?
C42 C43 C44 N45 0.9(2) . . . . ?
C42 C43 C44 C46 -177.4(2) . . . . ?
C43 C44 C46 C49 -116.4(2) . . . . ?
N45 C44 C46 C49 65.5(2) . . . . ?
C43 C44 C46 C48 3.3(3) . . . . ?
N45 C44 C46 C48 -174.80(19) . . . . ?
C43 C44 C46 C47 122.1(2) . . . . ?
N45 C44 C46 C47 -56.0(2) . . . . ?
C44 C46 C49 C50 -154.6(2) . . . . ?
C48 C46 C49 C50 85.9(3) . . . . ?
C47 C46 C49 C50 -33.2(3) . . . . ?
C44 C46 C49 N53 30.9(3) . . . . ?
C48 C46 C49 N53 -88.6(2) . . . . ?
C47 C46 C49 N53 152.3(2) . . . . ?
N53 C49 C50 C51 -0.6(2) . . . . ?
C46 C49 C50 C51 -175.7(2) . . . . ?
C49 C50 C51 C52 0.3(3) . . . . ?
C50 C51 C52 N53 0.1(2) . . . . ?
C50 C51 C52 C24 174.8(2) . . . . ?
C26 C24 C52 C51 124.9(2) . . . . ?
C25 C24 C52 C51 4.5(3) . . . . ?
C23 C24 C52 C51 -115.9(3) . . . . ?
C26 C24 C52 N53 -61.0(3) . . . . ?
C25 C24 C52 N53 178.53(19) . . . . ?
C23 C24 C52 N53 58.1(3) . . . . ?
C41 C39 C54 C55 72.9(2) . . . . ?
C37 C39 C54 C55 -51.0(3) . . . . ?
C40 C39 C54 C55 -170.09(18) . . . . ?
C39 C54 C55 C56 -164.58(19) . . . . ?
C54 C55 C56 O57 69.1(2) . . . . ?
O59 C58 C60 C61 -1.9(4) . . . . ?
O57 C58 C60 C61 178.5(2) . . . . ?
O59 C58 C60 S64 176.49(18) . . . . ?
O57 C58 C60 S64 -3.1(3) . . . . ?
C58 C60 C61 C62 178.0(2) . . . . ?
S64 C60 C61 C62 -0.5(2) . . . . ?
C60 C61 C62 C63 -0.2(3) . . . . ?
C60 C61 C62 C7 179.05(19) . . . . ?
C11 C7 C62 C63 118.9(3) . . . . ?
C8 C7 C62 C63 -66.2(3) . . . . ?
C11 C7 C62 C61 -60.2(3) . . . . ?
C8 C7 C62 C61 114.7(2) . . . . ?
C61 C62 C63 C65 178.3(2) . . . . ?
C7 C62 C63 C65 -0.9(4) . . . . ?
C61 C62 C63 S64 0.8(2) . . . . ?
C7 C62 C63 S64 -178.37(17) . . . . ?
C27 C26 N30 C29 -0.8(2) . . . . ?
C24 C26 N30 C29 -178.76(18) . . . . ?
C28 C29 N30 C26 0.7(2) . . . . ?
C31 C29 N30 C26 177.29(18) . . . . ?
C35 C34 N38 C37 0.1(2) . . . . ?
C31 C34 N38 C37 173.50(19) . . . . ?
C36 C37 N38 C34 -0.1(2) . . . . ?
C39 C37 N38 C34 179.90(19) . . . . ?
C43 C44 N45 C41 -0.7(2) . . . . ?
C46 C44 N45 C41 177.89(18) . . . . ?
C42 C41 N45 C44 0.2(2) . . . . ?
C39 C41 N45 C44 -172.12(18) . . . . ?
C50 C49 N53 C52 0.7(2) . . . . ?
C46 C49 N53 C52 176.28(19) . . . . ?
C51 C52 N53 C49 -0.5(2) . . . . ?
C24 C52 N53 C49 -175.80(19) . . . . ?
O19 C18 O20 C21 0.8(3) . . . . ?
C14 C18 O20 C21 -178.89(17) . . . . ?
C22 C21 O20 C18 -162.73(18) . . . . ?
O59 C58 O57 C56 8.0(3) . . . . ?
C60 C58 O57 C56 -172.36(17) . . . . ?
C55 C56 O57 C58 91.4(2) . . . . ?
C12 C16 S15 C14 0.96(18) . . . . ?
C17 C16 S15 C14 -176.9(2) . . . . ?
C13 C14 S15 C16 0.20(18) . . . . ?
C18 C14 S15 C16 -179.98(19) . . . . ?
C62 C63 S64 C60 -0.97(18) . . . . ?
C65 C63 S64 C60 -178.76(19) . . . . ?
C61 C60 S64 C63 0.86(17) . . . . ?
C58 C60 S64 C63 -177.75(18) . . . . ?
