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#$Date: 2023-06-29 11:02:19 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284544 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/17/7131748.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_7131748
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_moiety         'C49 H50 F6 N4 O4 S2, 3(C2 H3 N)'
_chemical_formula_sum            'C55 H59 F6 N7 O4 S2'
_chemical_formula_weight         1060.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 91.449(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7698(5)
_cell_length_b                   12.6624(3)
_cell_length_c                   18.6952(5)
_cell_measurement_reflns_used    25960
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.8190
_cell_measurement_theta_min      2.6200
_cell_volume                     5388.5(2)
_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  0.0344
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80715
_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         1.943
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.463
_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            'dark blue'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.309
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         12377
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0485
_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)+(0.0607P)²+4.1471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9930
_reflns_number_total             12377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02264a2.cif
_cod_data_source_block           c-1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131748
_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 0.781
_oxdiff_exptl_absorpt_empirical_full_max 1.270
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.02583(8) 0.65727(18) 0.19036(12) 0.0398(5) Uani 1 1 d . . . . .
C8 C -0.08417(9) 0.6770(2) 0.22340(14) 0.0509(6) Uani 1 1 d . . . . .
C9 C -0.12035(10) 0.7307(2) 0.16351(16) 0.0584(7) Uani 1 1 d . . . . .
C10 C -0.09429(9) 0.6903(2) 0.09423(14) 0.0517(6) Uani 1 1 d . . . . .
C11 C -0.03131(8) 0.67052(19) 0.11375(13) 0.0420(5) Uani 1 1 d . . . . .
C12 C 0.01595(9) 0.6669(2) 0.07114(13) 0.0478(6) Uani 1 1 d . . . . .
C13 C 0.02202(9) 0.6738(2) -0.00435(13) 0.0452(5) Uani 1 1 d . . . . .
H13 H -0.009779 0.688606 -0.036687 0.054 Uiso 1 1 calc R U . . .
C14 C 0.07780(8) 0.65726(17) -0.02531(11) 0.0362(4) Uani 1 1 d . . . . .
C16 C 0.07693(12) 0.6715(3) 0.11109(17) 0.0342(8) Uani 0.690(5) 1 d D U P A 1
C17 C 0.09115(19) 0.7856(3) 0.1359(3) 0.0389(9) Uani 0.690(5) 1 d D U P A 1
H17A H 0.061287 0.809420 0.169160 0.058 Uiso 0.690(5) 1 calc R U P A 1
H17B H 0.091293 0.832654 0.094287 0.058 Uiso 0.690(5) 1 calc R U P A 1
H17C H 0.129865 0.787053 0.160035 0.058 Uiso 0.690(5) 1 calc R U P A 1
C63 C 0.07445(12) 0.5913(3) 0.17237(16) 0.0337(8) Uani 0.690(5) 1 d D U P A 1
C65 C 0.0617(2) 0.4777(4) 0.1467(3) 0.0394(10) Uani 0.690(5) 1 d D U P A 1
H65A H 0.024209 0.476070 0.119853 0.059 Uiso 0.690(5) 1 calc R U P A 1
H65B H 0.059699 0.430599 0.188116 0.059 Uiso 0.690(5) 1 calc R U P A 1
H65C H 0.093258 0.454195 0.115647 0.059 Uiso 0.690(5) 1 calc R U P A 1
C16' C 0.0701(3) 0.6040(6) 0.1073(4) 0.0334(15) Uani 0.310(5) 1 d D U P A 2
C17' C 0.0641(5) 0.4829(8) 0.1145(5) 0.040(2) Uani 0.310(5) 1 d D U P A 2
H17D H 0.099709 0.454105 0.137548 0.059 Uiso 0.310(5) 1 calc R U P A 2
H17E H 0.058636 0.451528 0.066831 0.059 Uiso 0.310(5) 1 calc R U P A 2
H17F H 0.030051 0.466341 0.143511 0.059 Uiso 0.310(5) 1 calc R U P A 2
C63' C 0.0803(3) 0.6628(5) 0.1786(3) 0.0309(15) Uani 0.310(5) 1 d D U P A 2
C65' C 0.0894(4) 0.7839(7) 0.1705(5) 0.0327(18) Uani 0.310(5) 1 d D U P A 2
H65D H 0.127220 0.797378 0.148471 0.049 Uiso 0.310(5) 1 calc R U P A 2
H65E H 0.088911 0.817255 0.217795 0.049 Uiso 0.310(5) 1 calc R U P A 2
H65F H 0.057655 0.813280 0.140203 0.049 Uiso 0.310(5) 1 calc R U P A 2
C18 C 0.09757(8) 0.65497(16) -0.10020(11) 0.0330(4) Uani 1 1 d . . . . .
C21 C 0.18573(8) 0.64355(16) -0.16764(10) 0.0306(4) Uani 1 1 d . . . . .
H21A H 0.179175 0.705629 -0.199022 0.037 Uiso 1 1 calc R U . . .
H21B H 0.170988 0.579718 -0.192852 0.037 Uiso 1 1 calc R U . . .
C22 C 0.25014(8) 0.63199(15) -0.14788(10) 0.0282(4) Uani 1 1 d . . . . .
H22A H 0.263108 0.694098 -0.119452 0.034 Uiso 1 1 calc R U . . .
H22B H 0.273152 0.630397 -0.192089 0.034 Uiso 1 1 calc R U . . .
C23 C 0.26255(7) 0.53167(14) -0.10477(9) 0.0237(3) Uani 1 1 d . . . . .
H23A H 0.252829 0.469935 -0.135335 0.028 Uiso 1 1 calc R U . . .
H23B H 0.235960 0.530177 -0.063695 0.028 Uiso 1 1 calc R U . . .
C24 C 0.32658(7) 0.51943(13) -0.07592(9) 0.0207(3) Uani 1 1 d . . . . .
C25 C 0.36897(8) 0.51371(15) -0.13897(9) 0.0264(4) Uani 1 1 d . . . . .
H25A H 0.366384 0.579323 -0.166674 0.040 Uiso 1 1 calc R U . . .
H25B H 0.358160 0.453880 -0.169841 0.040 Uiso 1 1 calc R U . . .
H25C H 0.409270 0.504296 -0.120423 0.040 Uiso 1 1 calc R U . . .
C26 C 0.33026(7) 0.41603(13) -0.03535(8) 0.0205(3) Uani 1 1 d . . . . .
C27 C 0.29867(8) 0.32465(14) -0.04413(9) 0.0254(4) Uani 1 1 d . . . . .
H27 H 0.265249 0.315182 -0.074914 0.030 Uiso 1 1 calc R U . . .
C28 C 0.32475(8) 0.24677(14) 0.00091(9) 0.0255(4) Uani 1 1 d . . . . .
H28 H 0.311991 0.175688 0.005282 0.031 Uiso 1 1 calc R U . . .
C29 C 0.37167(7) 0.29176(13) 0.03717(9) 0.0213(3) Uani 1 1 d . . . . .
C31 C 0.41161(8) 0.24680(13) 0.09529(9) 0.0236(3) Uani 1 1 d . . . . .
C32 C 0.41466(9) 0.12621(14) 0.08606(11) 0.0321(4) Uani 1 1 d . . . . .
H32A H 0.375114 0.096266 0.089150 0.048 Uiso 1 1 calc R U . . .
H32B H 0.440071 0.096045 0.123900 0.048 Uiso 1 1 calc R U . . .
H32C H 0.430725 0.109491 0.039261 0.048 Uiso 1 1 calc R U . . .
C33 C 0.47440(8) 0.29044(15) 0.08993(11) 0.0308(4) Uani 1 1 d . . . . .
H33A H 0.490531 0.270257 0.043783 0.046 Uiso 1 1 calc R U . . .
H33B H 0.499111 0.261248 0.128789 0.046 Uiso 1 1 calc R U . . .
H33C H 0.473556 0.367603 0.093790 0.046 Uiso 1 1 calc R U . . .
C34 C 0.38665(7) 0.27104(13) 0.16786(9) 0.0229(3) Uani 1 1 d . . . . .
C35 C 0.35610(10) 0.20767(14) 0.21298(10) 0.0323(4) Uani 1 1 d . . . . .
H35 H 0.348019 0.134690 0.206255 0.039 Uiso 1 1 calc R U . . .
C36 C 0.33852(10) 0.27059(15) 0.27190(10) 0.0349(4) Uani 1 1 d . . . . .
H36 H 0.316450 0.247199 0.311330 0.042 Uiso 1 1 calc R U . . .
C37 C 0.35918(8) 0.37091(13) 0.26145(9) 0.0244(3) Uani 1 1 d . . . . .
C39 C 0.35797(8) 0.46548(13) 0.31137(9) 0.0247(3) Uani 1 1 d . . . . .
C40 C 0.40587(9) 0.44974(15) 0.37036(10) 0.0304(4) Uani 1 1 d . . . . .
H40A H 0.444198 0.441678 0.348299 0.046 Uiso 1 1 calc R U . . .
H40B H 0.397065 0.386243 0.398078 0.046 Uiso 1 1 calc R U . . .
H40C H 0.406738 0.511302 0.402133 0.046 Uiso 1 1 calc R U . . .
C41 C 0.37012(8) 0.56796(13) 0.27284(9) 0.0234(3) Uani 1 1 d . . . . .
C42 C 0.41134(8) 0.64401(14) 0.28686(10) 0.0282(4) Uani 1 1 d . . . . .
H42 H 0.442259 0.639889 0.321826 0.034 Uiso 1 1 calc R U . . .
C43 C 0.39989(8) 0.73049(14) 0.23999(10) 0.0267(4) Uani 1 1 d . . . . .
H43 H 0.421539 0.794553 0.238480 0.032 Uiso 1 1 calc R U . . .
C44 C 0.35210(7) 0.70500(13) 0.19738(9) 0.0220(3) Uani 1 1 d . . . . .
C46 C 0.32187(7) 0.76578(13) 0.13710(9) 0.0216(3) Uani 1 1 d . . . . .
C47 C 0.33924(8) 0.88247(13) 0.14334(10) 0.0282(4) Uani 1 1 d . . . . .
H47A H 0.327715 0.909777 0.189983 0.042 Uiso 1 1 calc R U . . .
H47B H 0.319265 0.922849 0.105204 0.042 Uiso 1 1 calc R U . . .
H47C H 0.381859 0.889351 0.138827 0.042 Uiso 1 1 calc R U . . .
C48 C 0.25463(7) 0.75830(14) 0.14278(9) 0.0246(3) Uani 1 1 d . . . . .
H48A H 0.242450 0.684278 0.138673 0.037 Uiso 1 1 calc R U . . .
H48B H 0.235818 0.799465 0.104180 0.037 Uiso 1 1 calc R U . . .
H48C H 0.242854 0.786407 0.189108 0.037 Uiso 1 1 calc R U . . .
C49 C 0.33994(7) 0.72498(13) 0.06448(9) 0.0207(3) Uani 1 1 d . . . . .
C50 C 0.37637(7) 0.76805(14) 0.01502(9) 0.0247(3) Uani 1 1 d . . . . .
H50 H 0.396581 0.833452 0.019458 0.030 Uiso 1 1 calc R U . . .
C51 C 0.37857(7) 0.69783(14) -0.04390(9) 0.0246(3) Uani 1 1 d . . . . .
H51 H 0.400425 0.707952 -0.085970 0.030 Uiso 1 1 calc R U . . .
C52 C 0.34365(7) 0.61289(13) -0.02950(9) 0.0207(3) Uani 1 1 d . . . . .
C54 C 0.29687(8) 0.46904(14) 0.34547(10) 0.0279(4) Uani 1 1 d . . . . .
H54A H 0.266668 0.477506 0.306868 0.033 Uiso 1 1 calc R U . . .
H54B H 0.289722 0.400448 0.369121 0.033 Uiso 1 1 calc R U . . .
C55 C 0.28904(9) 0.55719(16) 0.40021(11) 0.0343(4) Uani 1 1 d . . . . .
H55A H 0.316880 0.545594 0.440983 0.041 Uiso 1 1 calc R U . . .
H55B H 0.299051 0.625535 0.377873 0.041 Uiso 1 1 calc R U . . .
C56 C 0.22758(10) 0.56364(18) 0.42806(11) 0.0396(5) Uani 1 1 d . . . . .
H56A H 0.217275 0.497278 0.452772 0.048 Uiso 1 1 calc R U . . .
H56B H 0.224399 0.622862 0.462320 0.048 Uiso 1 1 calc R U . . .
C58 C 0.13131(9) 0.58949(16) 0.37653(11) 0.0367(4) Uani 1 1 d . . . . .
C60 C 0.10018(9) 0.60039(17) 0.30660(12) 0.0379(5) Uani 1 1 d . . . . .
C61 C 0.04235(9) 0.61949(18) 0.29620(12) 0.0411(5) Uani 1 1 d . . . . .
H61 H 0.015522 0.624773 0.334128 0.049 Uiso 1 1 calc R U . . .
C62 C 0.02548(9) 0.6310(2) 0.22299(12) 0.0429(5) Uani 1 1 d . . . . .
N30 N 0.37473(6) 0.39492(11) 0.01413(8) 0.0204(3) Uani 1 1 d D . . . .
H30N H 0.3972(8) 0.4414(15) 0.0335(10) 0.025 Uiso 1 1 d D U . . .
N38 N 0.38873(6) 0.37005(11) 0.19831(8) 0.0223(3) Uani 1 1 d D . . . .
H38N H 0.4032(9) 0.4253(15) 0.1799(11) 0.027 Uiso 1 1 d D U . . .
N45 N 0.33409(6) 0.60590(11) 0.21806(8) 0.0216(3) Uani 1 1 d D . . . .
H45N H 0.3058(8) 0.5719(16) 0.1986(11) 0.026 Uiso 1 1 d D U . . .
N53 N 0.32009(6) 0.63045(11) 0.03659(7) 0.0200(3) Uani 1 1 d D . . . .
H53N H 0.2973(8) 0.5892(15) 0.0577(10) 0.024 Uiso 1 1 d D U . . .
O19 O 0.06576(6) 0.64943(13) -0.15210(8) 0.0412(4) Uani 1 1 d . . . . .
O20 O 0.15623(5) 0.65736(11) -0.10010(7) 0.0321(3) Uani 1 1 d . . . . .
O57 O 0.18868(6) 0.58054(12) 0.36652(7) 0.0368(3) Uani 1 1 d . . . . .
O59 O 0.10787(7) 0.58994(14) 0.43367(9) 0.0507(4) Uani 1 1 d . . . . .
F1 F -0.08107(6) 0.73606(14) 0.28327(9) 0.0659(5) Uani 1 1 d . . . . .
F2 F -0.11142(6) 0.58597(14) 0.24267(9) 0.0679(5) Uani 1 1 d . . . . .
F3 F -0.11007(7) 0.83690(14) 0.16737(10) 0.0747(5) Uani 1 1 d . . . . .
F4 F -0.17828(6) 0.71740(17) 0.16806(10) 0.0809(6) Uani 1 1 d . . . . .
F5 F -0.10302(6) 0.75680(15) 0.03963(9) 0.0678(5) Uani 1 1 d . . . . .
F6 F -0.12358(6) 0.59897(14) 0.07529(9) 0.0642(4) Uani 1 1 d . . . . .
S15 S 0.12971(2) 0.63354(5) 0.04290(3) 0.03534(13) Uani 1 1 d . . . . .
S64 S 0.14170(2) 0.59425(5) 0.22938(3) 0.03742(13) Uani 1 1 d . . . . .
C1S C 0.52084(9) 0.70838(16) 0.12591(13) 0.0415(5) Uani 1 1 d D . . . .
H1S1 H 0.554169 0.701258 0.094108 0.062 Uiso 1 1 calc R U . . .
H1S2 H 0.535226 0.709866 0.175753 0.062 Uiso 1 1 calc R U . . .
H1S3 H 0.499771 0.774121 0.114912 0.062 Uiso 1 1 calc R U . . .
C2S C 0.48124(8) 0.61905(14) 0.11546(11) 0.0300(4) Uani 1 1 d D . . . .
N1S N 0.45053(7) 0.54937(13) 0.10673(10) 0.0355(4) Uani 1 1 d D . . . .
C3S C 0.21455(12) 0.27566(19) 0.12983(17) 0.0587(7) Uani 1 1 d . . . . .
H3S1 H 0.186566 0.267283 0.168392 0.088 Uiso 1 1 calc R U . . .
H3S2 H 0.248497 0.229543 0.138863 0.088 Uiso 1 1 calc R U . . .
H3S3 H 0.195475 0.256517 0.084069 0.088 Uiso 1 1 calc R U . . .
C4S C 0.23406(8) 0.38518(16) 0.12708(11) 0.0322(4) Uani 1 1 d . . . . .
N2S N 0.24856(7) 0.47017(14) 0.12488(9) 0.0351(4) Uani 1 1 d . . . . .
C5S C 0.0871(6) 0.0454(9) 0.0727(7) 0.136(4) Uani 0.605(6) 1 d D U P B 1
H5S1 H 0.078988 0.000973 0.030616 0.203 Uiso 0.605(6) 1 calc R U P B 1
H5S2 H 0.077134 0.118880 0.061299 0.203 Uiso 0.605(6) 1 calc R U P B 1
H5S3 H 0.063366 0.021120 0.112473 0.203 Uiso 0.605(6) 1 calc R U P B 1
C6S C 0.1484(5) 0.0382(6) 0.0926(4) 0.101(3) Uani 0.605(6) 1 d D U P B 1
N3S N 0.1973(4) 0.0269(6) 0.1080(6) 0.161(4) Uani 0.605(6) 1 d D U P B 1
C5S' C 0.0856(9) 0.0936(15) 0.0840(9) 0.138(5) Uani 0.395(6) 1 d D U P B -2
H5S4 H 0.123155 0.091343 0.059672 0.207 Uiso 0.395(6) 1 calc R U P B -2
H5S5 H 0.087936 0.049353 0.126998 0.207 Uiso 0.395(6) 1 calc R U P B -2
H5S6 H 0.076829 0.166560 0.097626 0.207 Uiso 0.395(6) 1 calc R U P B -2
C6S' C 0.0393(9) 0.0544(15) 0.0362(9) 0.149(5) Uani 0.395(6) 1 d D U P B -2
N3S' N 0.0099(10) 0.0344(17) -0.0149(11) 0.212(8) Uani 0.395(6) 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'
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'
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
C62 C7 C11 122.03(18) . . ?
C62 C7 C8 128.5(2) . . ?
C11 C7 C8 109.49(19) . . ?
F1 C8 F2 105.4(2) . . ?
F1 C8 C7 113.96(18) . . ?
F2 C8 C7 112.5(2) . . ?
F1 C8 C9 112.1(2) . . ?
F2 C8 C9 109.2(2) . . ?
C7 C8 C9 103.8(2) . . ?
F4 C9 F3 106.8(2) . . ?
F4 C9 C10 114.7(2) . . ?
F3 C9 C10 107.8(2) . . ?
F4 C9 C8 114.3(2) . . ?
F3 C9 C8 108.1(2) . . ?
C10 C9 C8 104.93(19) . . ?
F5 C10 F6 105.8(2) . . ?
F5 C10 C11 114.6(2) . . ?
F6 C10 C11 112.3(2) . . ?
F5 C10 C9 112.6(2) . . ?
F6 C10 C9 107.7(2) . . ?
C11 C10 C9 103.9(2) . . ?
C12 C11 C7 121.92(19) . . ?
C12 C11 C10 129.4(2) . . ?
C7 C11 C10 108.69(19) . . ?
C11 C12 C13 132.7(2) . . ?
C11 C12 C16 115.3(2) . . ?
C13 C12 C16 111.37(19) . . ?
C11 C12 C16' 112.5(3) . . ?
C13 C12 C16' 110.9(3) . . ?
C14 C13 C12 113.09(19) . . ?
C14 C13 H13 123.5 . . ?
C12 C13 H13 123.5 . . ?
C13 C14 C18 125.85(19) . . ?
C13 C14 S15 116.00(17) . . ?
C18 C14 S15 118.13(14) . . ?
C63 C16 C17 113.9(3) . . ?
C63 C16 C12 106.5(2) . . ?
C17 C16 C12 110.8(3) . . ?
C63 C16 S15 112.5(2) . . ?
C17 C16 S15 108.4(2) . . ?
C12 C16 S15 104.33(19) . . ?
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 . . ?
C16 C63 C65 113.3(3) . . ?
C16 C63 C62 106.2(2) . . ?
C65 C63 C62 111.0(3) . . ?
C16 C63 S64 111.9(2) . . ?
C65 C63 S64 110.2(3) . . ?
C62 C63 S64 103.77(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 . . ?
C63' C16' C17' 114.7(7) . . ?
C63' C16' C12 102.9(5) . . ?
C17' C16' C12 117.4(6) . . ?
C63' C16' S15 111.3(4) . . ?
C17' C16' S15 108.7(5) . . ?
C12 C16' S15 101.0(4) . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C16' C63' C65' 114.3(6) . . ?
C16' C63' C62 103.2(4) . . ?
C65' C63' C62 114.5(5) . . ?
C16' C63' S64 107.9(4) . . ?
C65' C63' S64 113.9(5) . . ?
C62 C63' S64 101.8(4) . . ?
C63' C65' H65D 109.5 . . ?
C63' C65' H65E 109.5 . . ?
H65D C65' H65E 109.5 . . ?
C63' C65' H65F 109.5 . . ?
H65D C65' H65F 109.5 . . ?
H65E C65' H65F 109.5 . . ?
O19 C18 O20 125.90(19) . . ?
O19 C18 C14 125.07(18) . . ?
O20 C18 C14 109.01(16) . . ?
O20 C21 C22 105.43(14) . . ?
O20 C21 H21A 110.7 . . ?
C22 C21 H21A 110.7 . . ?
O20 C21 H21B 110.7 . . ?
C22 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C21 C22 C23 112.04(15) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 115.27(14) . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
C24 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C52 C24 C26 112.27(13) . . ?
C52 C24 C25 108.56(13) . . ?
C26 C24 C25 108.31(13) . . ?
C52 C24 C23 110.33(13) . . ?
C26 C24 C23 107.48(13) . . ?
C25 C24 C23 109.86(13) . . ?
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 . . ?
C27 C26 N30 106.91(15) . . ?
C27 C26 C24 130.39(15) . . ?
N30 C26 C24 122.23(14) . . ?
C26 C27 C28 107.79(15) . . ?
C26 C27 H27 126.1 . . ?
C28 C27 H27 126.1 . . ?
C29 C28 C27 108.27(15) . . ?
C29 C28 H28 125.9 . . ?
C27 C28 H28 125.9 . . ?
C28 C29 N30 106.47(15) . . ?
C28 C29 C31 130.16(15) . . ?
N30 C29 C31 123.23(15) . . ?
C29 C31 C34 109.57(13) . . ?
C29 C31 C33 111.19(14) . . ?
C34 C31 C33 110.84(15) . . ?
C29 C31 C32 108.75(15) . . ?
C34 C31 C32 108.68(14) . . ?
C33 C31 C32 107.74(15) . . ?
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 106.96(15) . . ?
C35 C34 C31 129.92(16) . . ?
N38 C34 C31 123.01(15) . . ?
C34 C35 C36 107.82(16) . . ?
C34 C35 H35 126.1 . . ?
C36 C35 H35 126.1 . . ?
C37 C36 C35 107.70(16) . . ?
C37 C36 H36 126.2 . . ?
C35 C36 H36 126.2 . . ?
C36 C37 N38 107.01(15) . . ?
C36 C37 C39 129.17(16) . . ?
N38 C37 C39 123.46(15) . . ?
C41 C39 C37 112.16(14) . . ?
C41 C39 C40 108.44(14) . . ?
C37 C39 C40 108.28(14) . . ?
C41 C39 C54 110.40(14) . . ?
C37 C39 C54 107.88(14) . . ?
C40 C39 C54 109.64(14) . . ?
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 106.82(15) . . ?
C42 C41 C39 130.28(16) . . ?
N45 C41 C39 122.59(15) . . ?
C41 C42 C43 108.08(15) . . ?
C41 C42 H42 126.0 . . ?
C43 C42 H42 126.0 . . ?
C44 C43 C42 107.89(15) . . ?
C44 C43 H43 126.1 . . ?
C42 C43 H43 126.1 . . ?
C43 C44 N45 106.79(15) . . ?
C43 C44 C46 130.66(15) . . ?
N45 C44 C46 122.55(14) . . ?
C44 C46 C49 111.32(13) . . ?
C44 C46 C47 108.74(14) . . ?
C49 C46 C47 108.69(14) . . ?
C44 C46 C48 110.56(14) . . ?
C49 C46 C48 109.44(13) . . ?
C47 C46 C48 108.00(14) . . ?
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 106.80(15) . . ?
C50 C49 C46 130.52(15) . . ?
N53 C49 C46 122.69(14) . . ?
C49 C50 C51 107.96(15) . . ?
C49 C50 H50 126.0 . . ?
C51 C50 H50 126.0 . . ?
C52 C51 C50 107.95(15) . . ?
C52 C51 H51 126.0 . . ?
C50 C51 H51 126.0 . . ?
C51 C52 N53 106.92(15) . . ?
C51 C52 C24 130.12(15) . . ?
N53 C52 C24 122.73(14) . . ?
C55 C54 C39 114.78(15) . . ?
C55 C54 H54A 108.6 . . ?
C39 C54 H54A 108.6 . . ?
C55 C54 H54B 108.6 . . ?
C39 C54 H54B 108.6 . . ?
H54A C54 H54B 107.5 . . ?
C56 C55 C54 113.33(17) . . ?
C56 C55 H55A 108.9 . . ?
C54 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
O57 C56 C55 106.72(16) . . ?
O57 C56 H56A 110.4 . . ?
C55 C56 H56A 110.4 . . ?
O57 C56 H56B 110.4 . . ?
C55 C56 H56B 110.4 . . ?
H56A C56 H56B 108.6 . . ?
O59 C58 O57 125.7(2) . . ?
O59 C58 C60 124.7(2) . . ?
O57 C58 C60 109.55(17) . . ?
C61 C60 C58 126.12(19) . . ?
C61 C60 S64 115.83(18) . . ?
C58 C60 S64 117.99(15) . . ?
C60 C61 C62 113.39(19) . . ?
C60 C61 H61 123.3 . . ?
C62 C61 H61 123.3 . . ?
C7 C62 C61 132.3(2) . . ?
C7 C62 C63 115.4(2) . . ?
C61 C62 C63 111.8(2) . . ?
C7 C62 C63' 112.9(3) . . ?
C61 C62 C63' 109.7(3) . . ?
C29 N30 C26 110.55(14) . . ?
C29 N30 H30N 123.7(14) . . ?
C26 N30 H30N 124.9(14) . . ?
C37 N38 C34 110.50(14) . . ?
C37 N38 H38N 123.1(14) . . ?
C34 N38 H38N 126.2(14) . . ?
C44 N45 C41 110.42(14) . . ?
C44 N45 H45N 124.7(14) . . ?
C41 N45 H45N 124.8(14) . . ?
C49 N53 C52 110.38(14) . . ?
C49 N53 H53N 124.2(14) . . ?
C52 N53 H53N 125.4(14) . . ?
C18 O20 C21 118.64(15) . . ?
C58 O57 C56 118.93(16) . . ?
C14 S15 C16 91.11(12) . . ?
C14 S15 C16' 90.9(2) . . ?
C60 S64 C63 91.13(12) . . ?
C60 S64 C63' 89.2(2) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 179.4(2) . . ?
C4S C3S H3S1 109.5 . . ?
C4S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C4S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
N2S C4S C3S 179.3(2) . . ?
C6S C5S H5S1 109.5 . . ?
C6S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C6S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
N3S C6S C5S 176.4(9) . . ?
C6S' C5S' H5S4 109.5 . . ?
C6S' C5S' H5S5 109.5 . . ?
H5S4 C5S' H5S5 109.5 . . ?
C6S' C5S' H5S6 109.5 . . ?
H5S4 C5S' H5S6 109.5 . . ?
H5S5 C5S' H5S6 109.5 . . ?
N3S' C6S' C5S' 164(2) . . ?
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 C62 1.346(3) . ?
C7 C11 1.444(3) . ?
C7 C8 1.500(3) . ?
C8 F1 1.347(3) . ?
C8 F2 1.362(3) . ?
C8 C9 1.532(4) . ?
C9 F4 1.335(3) . ?
C9 F3 1.367(3) . ?
C9 C10 1.527(3) . ?
C10 F5 1.335(3) . ?
C10 F6 1.376(3) . ?
C10 C11 1.492(3) . ?
C11 C12 1.356(3) . ?
C12 C13 1.424(3) . ?
C12 C16 1.561(3) . ?
C12 C16' 1.603(7) . ?
C13 C14 1.355(3) . ?
C13 H13 0.9500 . ?
C14 C18 1.482(3) . ?
C14 S15 1.743(2) . ?
C16 C63 1.533(5) . ?
C16 C17 1.550(5) . ?
C16 S15 1.838(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C63 C65 1.542(5) . ?
C63 C62 1.563(3) . ?
C63 S64 1.844(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C16' C63' 1.539(8) . ?
C16' C17' 1.545(11) . ?
C16' S15 1.875(6) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C63' C65' 1.554(10) . ?
C63' C62 1.569(6) . ?
C63' S64 1.882(6) . ?
C65' H65D 0.9800 . ?
C65' H65E 0.9800 . ?
C65' H65F 0.9800 . ?
C18 O19 1.198(2) . ?
C18 O20 1.336(2) . ?
C21 O20 1.456(2) . ?
C21 C22 1.510(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.527(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.550(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C52 1.512(2) . ?
C24 C26 1.514(2) . ?
C24 C25 1.544(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.370(2) . ?
C26 N30 1.380(2) . ?
C27 C28 1.417(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(2) . ?
C28 H28 0.9500 . ?
C29 N30 1.378(2) . ?
C29 C31 1.510(2) . ?
C31 C34 1.516(2) . ?
C31 C33 1.538(2) . ?
C31 C32 1.538(2) . ?
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 1.367(2) . ?
C34 N38 1.377(2) . ?
C35 C36 1.425(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.370(3) . ?
C36 H36 0.9500 . ?
C37 N38 1.373(2) . ?
C37 C39 1.519(2) . ?
C39 C41 1.513(2) . ?
C39 C40 1.544(2) . ?
C39 C54 1.546(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.365(2) . ?
C41 N45 1.382(2) . ?
C42 C43 1.422(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.371(2) . ?
C43 H43 0.9500 . ?
C44 N45 1.379(2) . ?
C44 C46 1.516(2) . ?
C46 C49 1.519(2) . ?
C46 C47 1.533(2) . ?
C46 C48 1.540(2) . ?
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(2) . ?
C49 N53 1.377(2) . ?
C50 C51 1.418(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.368(2) . ?
C51 H51 0.9500 . ?
C52 N53 1.378(2) . ?
C54 C55 1.528(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.508(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O57 1.450(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C58 O59 1.206(2) . ?
C58 O57 1.329(2) . ?
C58 C60 1.478(3) . ?
C60 C61 1.348(3) . ?
C60 S64 1.747(2) . ?
C61 C62 1.420(3) . ?
C61 H61 0.9500 . ?
N30 H30N 0.855(18) . ?
N38 H38N 0.851(18) . ?
N45 H45N 0.849(18) . ?
N53 H53N 0.841(18) . ?
C1S C2S 1.457(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S N1S 1.135(2) . ?
C3S C4S 1.458(3) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C4S N2S 1.127(3) . ?
C5S C6S 1.439(13) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S N3S 1.152(10) . ?
C5S' C6S' 1.451(16) . ?
C5S' H5S4 0.9800 . ?
C5S' H5S5 0.9800 . ?
C5S' H5S6 0.9800 . ?
C6S' N3S' 1.181(15) . ?
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 N1S 0.855(18) 2.265(18) 3.106(2) 167.9(18) . yes
N38 H38N N1S 0.851(18) 2.360(18) 3.192(2) 165.9(19) . yes
N45 H45N N2S 0.849(18) 2.273(18) 3.100(2) 164.6(19) . yes
N53 H53N N2S 0.841(18) 2.270(18) 3.104(2) 171.0(19) . 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
C62 C7 C8 F1 43.5(4) . . . . ?
C11 C7 C8 F1 -136.6(2) . . . . ?
C62 C7 C8 F2 -76.3(3) . . . . ?
C11 C7 C8 F2 103.6(2) . . . . ?
C62 C7 C8 C9 165.8(2) . . . . ?
C11 C7 C8 C9 -14.3(3) . . . . ?
F1 C8 C9 F4 -82.8(3) . . . . ?
F2 C8 C9 F4 33.6(3) . . . . ?
C7 C8 C9 F4 153.8(2) . . . . ?
F1 C8 C9 F3 36.0(3) . . . . ?
F2 C8 C9 F3 152.37(19) . . . . ?
C7 C8 C9 F3 -87.5(2) . . . . ?
F1 C8 C9 C10 150.8(2) . . . . ?
F2 C8 C9 C10 -92.9(2) . . . . ?
C7 C8 C9 C10 27.3(3) . . . . ?
F4 C9 C10 F5 79.0(3) . . . . ?
F3 C9 C10 F5 -39.8(3) . . . . ?
C8 C9 C10 F5 -154.8(2) . . . . ?
F4 C9 C10 F6 -37.2(3) . . . . ?
F3 C9 C10 F6 -156.0(2) . . . . ?
C8 C9 C10 F6 89.1(2) . . . . ?
F4 C9 C10 C11 -156.4(3) . . . . ?
F3 C9 C10 C11 84.8(3) . . . . ?
C8 C9 C10 C11 -30.2(3) . . . . ?
C62 C7 C11 C12 -6.2(4) . . . . ?
C8 C7 C11 C12 173.9(2) . . . . ?
C62 C7 C11 C10 175.2(2) . . . . ?
C8 C7 C11 C10 -4.7(3) . . . . ?
F5 C10 C11 C12 -33.4(4) . . . . ?
F6 C10 C11 C12 87.3(3) . . . . ?
C9 C10 C11 C12 -156.6(3) . . . . ?
F5 C10 C11 C7 145.1(2) . . . . ?
F6 C10 C11 C7 -94.3(2) . . . . ?
C9 C10 C11 C7 21.8(3) . . . . ?
C7 C11 C12 C13 177.6(3) . . . . ?
C10 C11 C12 C13 -4.2(5) . . . . ?
C7 C11 C12 C16 -12.4(4) . . . . ?
C10 C11 C12 C16 165.8(3) . . . . ?
C7 C11 C12 C16' 22.5(4) . . . . ?
C10 C11 C12 C16' -159.3(3) . . . . ?
C11 C12 C13 C14 -174.7(3) . . . . ?
C16 C12 C13 C14 15.0(3) . . . . ?
C16' C12 C13 C14 -19.3(4) . . . . ?
C12 C13 C14 C18 177.3(2) . . . . ?
C12 C13 C14 S15 -1.0(3) . . . . ?
C11 C12 C16 C63 47.8(3) . . . . ?
C13 C12 C16 C63 -140.0(2) . . . . ?
C11 C12 C16 C17 -76.6(3) . . . . ?
C13 C12 C16 C17 95.6(3) . . . . ?
C11 C12 C16 S15 166.9(2) . . . . ?
C13 C12 C16 S15 -20.9(3) . . . . ?
C17 C16 C63 C65 -178.6(3) . . . . ?
C12 C16 C63 C65 59.0(3) . . . . ?
S15 C16 C63 C65 -54.7(3) . . . . ?
C17 C16 C63 C62 59.3(3) . . . . ?
C12 C16 C63 C62 -63.1(3) . . . . ?
S15 C16 C63 C62 -176.75(17) . . . . ?
C17 C16 C63 S64 -53.3(3) . . . . ?
C12 C16 C63 S64 -175.67(18) . . . . ?
S15 C16 C63 S64 70.7(3) . . . . ?
C11 C12 C16' C63' -55.9(5) . . . . ?
C13 C12 C16' C63' 143.5(4) . . . . ?
C11 C12 C16' C17' 71.1(6) . . . . ?
C13 C12 C16' C17' -89.6(6) . . . . ?
C11 C12 C16' S15 -171.0(2) . . . . ?
C13 C12 C16' S15 28.4(4) . . . . ?
C17' C16' C63' C65' 177.1(7) . . . . ?
C12 C16' C63' C65' -54.2(6) . . . . ?
S15 C16' C63' C65' 53.2(7) . . . . ?
C17' C16' C63' C62 -57.9(7) . . . . ?
C12 C16' C63' C62 70.7(5) . . . . ?
S15 C16' C63' C62 178.2(4) . . . . ?
C17' C16' C63' S64 49.3(7) . . . . ?
C12 C16' C63' S64 178.0(3) . . . . ?
S15 C16' C63' S64 -74.5(5) . . . . ?
C13 C14 C18 O19 -13.5(4) . . . . ?
S15 C14 C18 O19 164.80(18) . . . . ?
C13 C14 C18 O20 168.0(2) . . . . ?
S15 C14 C18 O20 -13.6(2) . . . . ?
O20 C21 C22 C23 65.23(19) . . . . ?
C21 C22 C23 C24 -174.19(15) . . . . ?
C22 C23 C24 C52 57.55(19) . . . . ?
C22 C23 C24 C26 -179.74(14) . . . . ?
C22 C23 C24 C25 -62.10(19) . . . . ?
C52 C24 C26 C27 150.01(17) . . . . ?
C25 C24 C26 C27 -90.1(2) . . . . ?
C23 C24 C26 C27 28.5(2) . . . . ?
C52 C24 C26 N30 -39.0(2) . . . . ?
C25 C24 C26 N30 80.89(18) . . . . ?
C23 C24 C26 N30 -160.46(15) . . . . ?
N30 C26 C27 C28 -0.12(19) . . . . ?
C24 C26 C27 C28 171.95(16) . . . . ?
C26 C27 C28 C29 0.5(2) . . . . ?
C27 C28 C29 N30 -0.71(19) . . . . ?
C27 C28 C29 C31 175.03(16) . . . . ?
C28 C29 C31 C34 -90.4(2) . . . . ?
N30 C29 C31 C34 84.72(19) . . . . ?
C28 C29 C31 C33 146.73(18) . . . . ?
N30 C29 C31 C33 -38.2(2) . . . . ?
C28 C29 C31 C32 28.3(2) . . . . ?
N30 C29 C31 C32 -156.62(16) . . . . ?
C29 C31 C34 C35 101.5(2) . . . . ?
C33 C31 C34 C35 -135.5(2) . . . . ?
C32 C31 C34 C35 -17.3(3) . . . . ?
C29 C31 C34 N38 -74.2(2) . . . . ?
C33 C31 C34 N38 48.8(2) . . . . ?
C32 C31 C34 N38 167.04(16) . . . . ?
N38 C34 C35 C36 0.8(2) . . . . ?
C31 C34 C35 C36 -175.43(18) . . . . ?
C34 C35 C36 C37 -0.4(2) . . . . ?
C35 C36 C37 N38 -0.2(2) . . . . ?
C35 C36 C37 C39 -173.33(18) . . . . ?
C36 C37 C39 C41 -164.58(19) . . . . ?
N38 C37 C39 C41 23.3(2) . . . . ?
C36 C37 C39 C40 75.8(2) . . . . ?
N38 C37 C39 C40 -96.34(19) . . . . ?
C36 C37 C39 C54 -42.8(3) . . . . ?
N38 C37 C39 C54 145.08(16) . . . . ?
C37 C39 C41 C42 -125.2(2) . . . . ?
C40 C39 C41 C42 -5.6(3) . . . . ?
C54 C39 C41 C42 114.5(2) . . . . ?
C37 C39 C41 N45 62.1(2) . . . . ?
C40 C39 C41 N45 -178.35(16) . . . . ?
C54 C39 C41 N45 -58.2(2) . . . . ?
N45 C41 C42 C43 0.5(2) . . . . ?
C39 C41 C42 C43 -173.13(17) . . . . ?
C41 C42 C43 C44 -0.7(2) . . . . ?
C42 C43 C44 N45 0.7(2) . . . . ?
C42 C43 C44 C46 -178.17(17) . . . . ?
C43 C44 C46 C49 100.9(2) . . . . ?
N45 C44 C46 C49 -77.85(19) . . . . ?
C43 C44 C46 C47 -18.8(3) . . . . ?
N45 C44 C46 C47 162.43(16) . . . . ?
C43 C44 C46 C48 -137.24(19) . . . . ?
N45 C44 C46 C48 44.0(2) . . . . ?
C44 C46 C49 C50 -106.1(2) . . . . ?
C47 C46 C49 C50 13.7(2) . . . . ?
C48 C46 C49 C50 131.41(18) . . . . ?
C44 C46 C49 N53 73.88(19) . . . . ?
C47 C46 C49 N53 -166.37(15) . . . . ?
C48 C46 C49 N53 -48.6(2) . . . . ?
N53 C49 C50 C51 -0.09(19) . . . . ?
C46 C49 C50 C51 179.88(16) . . . . ?
C49 C50 C51 C52 -0.2(2) . . . . ?
C50 C51 C52 N53 0.37(19) . . . . ?
C50 C51 C52 C24 174.81(16) . . . . ?
C26 C24 C52 C51 135.99(18) . . . . ?
C25 C24 C52 C51 16.3(2) . . . . ?
C23 C24 C52 C51 -104.2(2) . . . . ?
C26 C24 C52 N53 -50.3(2) . . . . ?
C25 C24 C52 N53 -170.05(15) . . . . ?
C23 C24 C52 N53 69.51(19) . . . . ?
C41 C39 C54 C55 -59.8(2) . . . . ?
C37 C39 C54 C55 177.31(15) . . . . ?
C40 C39 C54 C55 59.60(19) . . . . ?
C39 C54 C55 C56 175.49(16) . . . . ?
C54 C55 C56 O57 -58.6(2) . . . . ?
O59 C58 C60 C61 4.8(4) . . . . ?
O57 C58 C60 C61 -174.4(2) . . . . ?
O59 C58 C60 S64 -178.29(18) . . . . ?
O57 C58 C60 S64 2.5(2) . . . . ?
C58 C60 C61 C62 177.1(2) . . . . ?
S64 C60 C61 C62 0.2(3) . . . . ?
C11 C7 C62 C61 175.9(2) . . . . ?
C8 C7 C62 C61 -4.2(4) . . . . ?
C11 C7 C62 C63 -13.2(3) . . . . ?
C8 C7 C62 C63 166.7(2) . . . . ?
C11 C7 C62 C63' 24.4(4) . . . . ?
C8 C7 C62 C63' -155.7(3) . . . . ?
C60 C61 C62 C7 -174.7(3) . . . . ?
C60 C61 C62 C63 14.1(3) . . . . ?
C60 C61 C62 C63' -22.5(4) . . . . ?
C16 C63 C62 C7 48.5(3) . . . . ?
C65 C63 C62 C7 -75.0(3) . . . . ?
S64 C63 C62 C7 166.59(19) . . . . ?
C16 C63 C62 C61 -138.7(2) . . . . ?
C65 C63 C62 C61 97.7(3) . . . . ?
S64 C63 C62 C61 -20.6(3) . . . . ?
C16' C63' C62 C7 -58.2(5) . . . . ?
C65' C63' C62 C7 66.5(6) . . . . ?
S64 C63' C62 C7 -170.1(2) . . . . ?
C16' C63' C62 C61 143.8(4) . . . . ?
C65' C63' C62 C61 -91.4(6) . . . . ?
S64 C63' C62 C61 32.0(4) . . . . ?
C28 C29 N30 C26 0.65(18) . . . . ?
C31 C29 N30 C26 -175.46(14) . . . . ?
C27 C26 N30 C29 -0.33(18) . . . . ?
C24 C26 N30 C29 -173.19(14) . . . . ?
C36 C37 N38 C34 0.7(2) . . . . ?
C39 C37 N38 C34 174.34(15) . . . . ?
C35 C34 N38 C37 -1.0(2) . . . . ?
C31 C34 N38 C37 175.60(15) . . . . ?
C43 C44 N45 C41 -0.45(19) . . . . ?
C46 C44 N45 C41 178.55(15) . . . . ?
C42 C41 N45 C44 0.0(2) . . . . ?
C39 C41 N45 C44 174.18(15) . . . . ?
C50 C49 N53 C52 0.33(18) . . . . ?
C46 C49 N53 C52 -179.64(14) . . . . ?
C51 C52 N53 C49 -0.44(19) . . . . ?
C24 C52 N53 C49 -175.39(14) . . . . ?
O19 C18 O20 C21 -5.4(3) . . . . ?
C14 C18 O20 C21 173.05(16) . . . . ?
C22 C21 O20 C18 -170.83(16) . . . . ?
O59 C58 O57 C56 3.8(3) . . . . ?
C60 C58 O57 C56 -176.95(17) . . . . ?
C55 C56 O57 C58 -179.79(17) . . . . ?
C13 C14 S15 C16 -10.5(2) . . . . ?
C18 C14 S15 C16 171.06(19) . . . . ?
C13 C14 S15 C16' 16.7(3) . . . . ?
C18 C14 S15 C16' -161.8(3) . . . . ?
C63 C16 S15 C14 131.8(2) . . . . ?
C17 C16 S15 C14 -101.3(2) . . . . ?
C12 C16 S15 C14 16.9(2) . . . . ?
C63' C16' S15 C14 -132.5(5) . . . . ?
C17' C16' S15 C14 100.3(6) . . . . ?
C12 C16' S15 C14 -23.9(3) . . . . ?
C61 C60 S64 C63 -11.4(2) . . . . ?
C58 C60 S64 C63 171.44(19) . . . . ?
C61 C60 S64 C63' 17.2(3) . . . . ?
C58 C60 S64 C63' -160.0(3) . . . . ?
C16 C63 S64 C60 131.2(2) . . . . ?
C65 C63 S64 C60 -101.8(2) . . . . ?
C62 C63 S64 C60 17.10(19) . . . . ?
C16' C63' S64 C60 -134.6(4) . . . . ?
C65' C63' S64 C60 97.4(5) . . . . ?
C62 C63' S64 C60 -26.4(3) . . . . ?
