#------------------------------------------------------------------------------
#$Date: 2024-10-30 20:34:16 +0200 (Wed, 30 Oct 2024) $
#$Revision: 295677 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/79/7247941.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_7247941
loop_
_publ_author_name
'Asano, Akiko'
'Kawanami, Yukiko'
'Fujita, Mao'
'Yano, Yuta'
'Ide, Rio'
'Minoura, Katsuhiko'
'Kato, Takuma'
'Doi, Mitsunobu'
_publ_section_title
;
 Electronic substituent effect on the conformation of a
 phenylalanine-incorporated cyclic peptide
;
_journal_issue                   2
_journal_name_full               'RSC Advances'
_journal_page_first              1062
_journal_page_last               1071
_journal_paper_doi               10.1039/D3RA07836A
_journal_volume                  14
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C39 H49 I N8 O6 S2, 0.5(C4 H9 N O)'
_chemical_formula_sum            'C41 H53.5 I N8.5 O6.5 S2'
_chemical_formula_weight         959.94
_chemical_name_systematic        Phe(4I)_ASC
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-08-22 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.337(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7742(6)
_cell_length_b                   21.7130(16)
_cell_length_c                   15.1389(6)
_cell_measurement_reflns_used    8857
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.5900
_cell_measurement_theta_min      3.5250
_cell_volume                     4526.5(4)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single & P200K'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26294
_diffrn_reflns_point_group_measured_fraction_full 0.810
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         2.920
_diffrn_source                   rotating-anode
_exptl_absorpt_coefficient_mu    6.876
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.7101
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1982.0
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.104
_refine_diff_density_min         -2.411
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details
;
 Flack x determined using 2754 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         13407
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.1093
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2930
_refine_ls_wR_factor_ref         0.3125
_reflns_Friedel_coverage         0.572
_reflns_Friedel_fraction_full    0.609
_reflns_Friedel_fraction_max     0.606
_reflns_number_gt                9911
_reflns_number_total             13407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra07836a2.cif
_cod_data_source_block           phe4i
_cod_depositor_comments
;

2024-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C82 H106 I2 N17 O13 S4'
_cod_original_formula_weight         1919.88
_cod_original_formula_moiety
'C39 H48 I N8 O6 S2, C39 H49 I N8 O6 S2, C4 H9 N O'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7247941
_shelx_shelxl_version_number     2017/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
N1S N 0.7321(18) 0.7257(15) 0.007(2) 0.097(8) Uani 1 1 d . U . . .
O1S O 0.7870(14) 0.7328(11) -0.1293(11) 0.087(6) Uani 1 1 d . U . . .
C1S C 0.752(2) 0.7072(17) -0.0705(19) 0.087(8) Uani 1 1 d . U . . .
C2S C 0.718(3) 0.6364(16) -0.086(3) 0.112(12) Uani 1 1 d . U . . .
H2S1 H 0.689974 0.620629 -0.033310 0.168 Uiso 1 1 calc R U . . .
H2S2 H 0.670093 0.634846 -0.133634 0.168 Uiso 1 1 calc R U . . .
H2S3 H 0.772846 0.611868 -0.101429 0.168 Uiso 1 1 calc R U . . .
C3S C 0.768(2) 0.7895(12) 0.0245(16) 0.067(6) Uani 1 1 d . U . . .
H3S1 H 0.751623 0.801417 0.083363 0.101 Uiso 1 1 calc R U . . .
H3S2 H 0.837287 0.790583 0.018773 0.101 Uiso 1 1 calc R U . . .
H3S3 H 0.738367 0.817420 -0.017173 0.101 Uiso 1 1 calc R U . . .
C4S C 0.684(3) 0.6965(16) 0.079(2) 0.101(11) Uani 1 1 d . U . . .
H4S1 H 0.682062 0.724374 0.127927 0.152 Uiso 1 1 calc R U . . .
H4S2 H 0.619438 0.685382 0.060637 0.152 Uiso 1 1 calc R U . . .
H4S3 H 0.719592 0.660119 0.096095 0.152 Uiso 1 1 calc R U . . .
N11A N 0.7741(9) 0.2820(7) 0.2668(9) 0.032(3) Uani 1 1 d . . . . .
H11A H 0.808903 0.303484 0.231814 0.039 Uiso 1 1 calc R U . . .
C11A C 0.8022(11) 0.2774(8) 0.3612(10) 0.030(3) Uani 1 1 d . . . . .
H11B H 0.792182 0.234430 0.378786 0.036 Uiso 1 1 calc R U . . .
C13A C 0.9082(11) 0.2911(9) 0.3757(11) 0.035(4) Uani 1 1 d . . . . .
H13A H 0.921433 0.332882 0.356664 0.043 Uiso 1 1 calc R U . . .
H13B H 0.946268 0.263332 0.340232 0.043 Uiso 1 1 calc R U . . .
C14A C 0.9382(11) 0.2840(9) 0.4724(12) 0.037(4) Uani 1 1 d . . . . .
C15A C 0.9344(13) 0.2228(8) 0.5064(11) 0.038(4) Uani 1 1 d . . . . .
H15A H 0.916463 0.189769 0.470469 0.046 Uiso 1 1 calc R U . . .
C16A C 0.9589(14) 0.2144(10) 0.5963(12) 0.048(5) Uani 1 1 d . . . . .
H16A H 0.956867 0.174784 0.619680 0.057 Uiso 1 1 calc R U . . .
C17A C 0.9856(13) 0.2621(11) 0.6508(10) 0.044(5) Uani 1 1 d . U . . .
I17A I 1.01251(11) 0.24873(9) 0.78531(8) 0.0656(5) Uani 1 1 d . . . . .
C18A C 0.9914(13) 0.3230(10) 0.6158(13) 0.044(4) Uani 1 1 d . . . . .
H18A H 1.011309 0.355927 0.651160 0.053 Uiso 1 1 calc R U . . .
C19A C 0.9659(12) 0.3318(9) 0.5259(11) 0.037(4) Uani 1 1 d . . . . .
H19A H 0.968011 0.371314 0.502397 0.044 Uiso 1 1 calc R U . . .
N21A N 0.6724(10) 0.2958(6) 0.4682(9) 0.034(3) Uani 1 1 d . . . . .
C21A C 0.6161(12) 0.3499(9) 0.4950(12) 0.037(4) Uani 1 1 d . . . . .
H21A H 0.608579 0.349255 0.559198 0.044 Uiso 1 1 calc R U . . .
C22A C 0.5192(12) 0.3564(9) 0.4510(13) 0.039(4) Uani 1 1 d . . . . .
O22A O 0.4603(9) 0.3945(7) 0.4720(9) 0.051(4) Uani 1 1 d . . . . .
C23A C 0.6789(12) 0.4060(8) 0.4696(11) 0.034(4) Uani 1 1 d . . . . .
H23A H 0.638513 0.438527 0.443072 0.041 Uiso 1 1 calc R U . . .
O23A O 0.7433(8) 0.3783(5) 0.4027(7) 0.031(2) Uani 1 1 d . . . . .
C24A C 0.7404(15) 0.4309(10) 0.5441(13) 0.048(5) Uani 1 1 d . . . . .
H24A H 0.699492 0.448873 0.587616 0.072 Uiso 1 1 calc R U . . .
H24B H 0.777783 0.398131 0.570432 0.072 Uiso 1 1 calc R U . . .
H24C H 0.783446 0.461785 0.521955 0.072 Uiso 1 1 calc R U . . .
C25A C 0.7360(10) 0.3156(7) 0.4143(10) 0.025(3) Uani 1 1 d . . . . .
N31A N 0.5033(9) 0.3165(7) 0.3793(9) 0.032(3) Uani 1 1 d . . . . .
H31A H 0.539512 0.284490 0.374162 0.039 Uiso 1 1 calc R U . . .
C31A C 0.4272(11) 0.3281(7) 0.3134(12) 0.033(4) Uani 1 1 d . . . . .
H31B H 0.392917 0.365022 0.332847 0.040 Uiso 1 1 calc R U . . .
C33A C 0.3510(12) 0.2768(8) 0.3069(13) 0.037(4) Uani 1 1 d . . . . .
H33A H 0.306666 0.285641 0.256951 0.045 Uiso 1 1 calc R U . . .
C34A C 0.2928(14) 0.2768(11) 0.3918(15) 0.053(5) Uani 1 1 d . U . . .
H34A H 0.244690 0.244886 0.388805 0.080 Uiso 1 1 calc R U . . .
H34B H 0.335852 0.269653 0.441587 0.080 Uiso 1 1 calc R U . . .
H34C H 0.261500 0.316002 0.398415 0.080 Uiso 1 1 calc R U . . .
C35A C 0.3969(13) 0.2129(9) 0.2927(13) 0.041(4) Uani 1 1 d . U . . .
H35A H 0.433220 0.213253 0.239332 0.061 Uiso 1 1 calc R U . . .
H35B H 0.439538 0.203242 0.341857 0.061 Uiso 1 1 calc R U . . .
H35C H 0.346642 0.182353 0.288063 0.061 Uiso 1 1 calc R U . . .
N41A N 0.5599(10) 0.3705(8) 0.2245(9) 0.040(3) Uani 1 1 d . . . . .
C41A C 0.5821(14) 0.3841(11) 0.1364(13) 0.049(5) Uani 1 1 d . . . . .
C42A C 0.6744(13) 0.4186(9) 0.1150(12) 0.042(4) Uani 1 1 d . . . . .
O42A O 0.6924(10) 0.4309(7) 0.0389(9) 0.050(3) Uani 1 1 d . . . . .
C43A C 0.5182(14) 0.3653(11) 0.0769(13) 0.053(5) Uani 1 1 d . . . . .
H43A H 0.523817 0.370979 0.016351 0.063 Uiso 1 1 calc R U . . .
S43A S 0.4230(3) 0.3286(3) 0.1254(3) 0.0476(12) Uani 1 1 d . . . . .
C44A C 0.4774(11) 0.3456(9) 0.2289(10) 0.033(4) Uani 1 1 d . . . . .
N51A N 0.7306(11) 0.4314(7) 0.1851(11) 0.040(3) Uani 1 1 d . . . . .
H51A H 0.713573 0.418989 0.236442 0.048 Uiso 1 1 calc R U . . .
C51A C 0.8223(13) 0.4668(10) 0.1767(13) 0.044(4) Uani 1 1 d . . . . .
H51B H 0.811717 0.497074 0.129390 0.053 Uiso 1 1 calc R U . . .
C53A C 0.8463(15) 0.5027(11) 0.2616(16) 0.055(5) Uani 1 1 d . . . . .
H53A H 0.847696 0.473748 0.311341 0.066 Uiso 1 1 calc R U . . .
C54A C 0.9492(14) 0.5307(11) 0.2524(16) 0.055(5) Uani 1 1 d . U . . .
H54A H 0.995206 0.498243 0.243123 0.082 Uiso 1 1 calc R U . . .
H54B H 0.949254 0.558370 0.202916 0.082 Uiso 1 1 calc R U . . .
H54C H 0.966787 0.552765 0.305289 0.082 Uiso 1 1 calc R U . . .
C55A C 0.7690(17) 0.5484(13) 0.2762(18) 0.067(6) Uani 1 1 d . U . . .
H55A H 0.708221 0.526397 0.282465 0.081 Uiso 1 1 calc R U . . .
H55B H 0.762574 0.573694 0.223559 0.081 Uiso 1 1 calc R U . . .
C56A C 0.782(2) 0.5907(14) 0.3552(18) 0.081(8) Uani 1 1 d . U . . .
H56A H 0.728198 0.618341 0.358104 0.122 Uiso 1 1 calc R U . . .
H56B H 0.786630 0.566623 0.408294 0.122 Uiso 1 1 calc R U . . .
H56C H 0.841161 0.614076 0.349195 0.122 Uiso 1 1 calc R U . . .
N61A N 0.9393(10) 0.4249(8) 0.0706(9) 0.039(3) Uani 1 1 d . . . . .
C61A C 0.9958(12) 0.3689(9) 0.0648(9) 0.034(4) Uani 1 1 d . . . . .
H61A H 1.060400 0.377480 0.041901 0.041 Uiso 1 1 calc R U . . .
C62A C 0.9400(15) 0.3226(11) 0.0039(13) 0.050(5) Uani 1 1 d . . . . .
O62A O 0.9750(10) 0.2692(7) -0.0051(8) 0.049(3) Uani 1 1 d . . . . .
C63A C 1.0038(12) 0.3413(11) 0.1598(12) 0.047(5) Uani 1 1 d . . . . .
O63A O 0.9218(8) 0.3754(6) 0.2010(7) 0.038(3) Uani 1 1 d . . . . .
C64A C 1.0959(13) 0.3624(11) 0.2039(11) 0.046(5) Uani 1 1 d . . . . .
H64A H 1.149824 0.341186 0.178780 0.069 Uiso 1 1 calc R U . . .
H64B H 1.103186 0.405900 0.195354 0.069 Uiso 1 1 calc R U . . .
H64C H 1.093789 0.353559 0.265966 0.069 Uiso 1 1 calc R U . . .
C65A C 0.8997(13) 0.4239(8) 0.1474(13) 0.040(4) Uani 1 1 d . . . . .
N71A N 0.8577(11) 0.3422(9) -0.0336(10) 0.047(4) Uani 1 1 d . . . . .
H71A H 0.844344 0.380909 -0.035419 0.056 Uiso 1 1 calc R U . . .
C71A C 0.7891(15) 0.2966(11) -0.0721(12) 0.049(5) Uani 1 1 d . . . . .
H71B H 0.826257 0.262404 -0.096656 0.059 Uiso 1 1 calc R U . . .
C73A C 0.7277(17) 0.3270(13) -0.1479(13) 0.064(7) Uani 1 1 d . . . . .
H73A H 0.670055 0.346754 -0.123752 0.077 Uiso 1 1 calc R U . . .
C74A C 0.697(2) 0.2761(14) -0.2128(14) 0.069(7) Uani 1 1 d . U . . .
H74A H 0.660552 0.245405 -0.182393 0.104 Uiso 1 1 calc R U . . .
H74B H 0.658090 0.293396 -0.259778 0.104 Uiso 1 1 calc R U . . .
H74C H 0.754129 0.257488 -0.236777 0.104 Uiso 1 1 calc R U . . .
C75A C 0.7859(18) 0.3741(14) -0.2014(15) 0.071(7) Uani 1 1 d . U . . .
H75A H 0.806743 0.407164 -0.163455 0.107 Uiso 1 1 calc R U . . .
H75B H 0.841584 0.354218 -0.225583 0.107 Uiso 1 1 calc R U . . .
H75C H 0.745545 0.390126 -0.248584 0.107 Uiso 1 1 calc R U . . .
N81A N 0.7488(11) 0.2833(8) 0.0837(10) 0.044(4) Uani 1 1 d . . . . .
C81A C 0.6838(12) 0.2502(10) 0.1393(11) 0.041(4) Uani 1 1 d . . . . .
C82A C 0.6952(11) 0.2532(9) 0.2352(10) 0.033(3) Uani 1 1 d . . . . .
O82A O 0.6374(8) 0.2265(6) 0.2833(8) 0.038(3) Uani 1 1 d . . . . .
C83A C 0.6150(14) 0.2183(11) 0.0980(14) 0.050(5) Uani 1 1 d . . . . .
H83A H 0.567162 0.195445 0.125359 0.060 Uiso 1 1 calc R U . . .
S83A S 0.6276(4) 0.2256(3) -0.0161(3) 0.0535(13) Uani 1 1 d . . . . .
C84A C 0.7278(13) 0.2724(10) 0.0023(11) 0.047(5) Uani 1 1 d . . . . .
N11B N 0.2720(9) 0.5906(7) 0.7226(8) 0.032(3) Uani 1 1 d . . . . .
H11C H 0.307139 0.567377 0.756518 0.038 Uiso 1 1 calc R U . . .
C11B C 0.2975(12) 0.5985(7) 0.6302(9) 0.028(3) Uani 1 1 d . . . . .
H11D H 0.286135 0.641862 0.615091 0.033 Uiso 1 1 calc R U . . .
C13B C 0.4055(11) 0.5858(8) 0.6186(9) 0.029(3) Uani 1 1 d . . . . .
H13C H 0.443221 0.613345 0.656361 0.034 Uiso 1 1 calc R U . . .
H13D H 0.419878 0.543877 0.636847 0.034 Uiso 1 1 calc R U . . .
C14B C 0.4348(10) 0.5944(8) 0.5245(10) 0.029(3) Uani 1 1 d . . . . .
C15B C 0.4642(11) 0.5463(8) 0.4726(10) 0.032(3) Uani 1 1 d . . . . .
H15B H 0.468992 0.507204 0.497452 0.038 Uiso 1 1 calc R U . . .
C16B C 0.4867(14) 0.5539(10) 0.3854(12) 0.045(5) Uani 1 1 d . . . . .
H16B H 0.505324 0.520082 0.352048 0.054 Uiso 1 1 calc R U . . .
C17B C 0.4817(12) 0.6109(12) 0.3476(12) 0.048(5) Uani 1 1 d . U . . .
I17B I 0.50957(10) 0.62144(8) 0.21233(8) 0.0635(5) Uani 1 1 d . . . . .
C18B C 0.4527(13) 0.6604(9) 0.3962(12) 0.040(4) Uani 1 1 d . . . . .
H18B H 0.448066 0.699119 0.370028 0.048 Uiso 1 1 calc R U . . .
C19B C 0.4303(13) 0.6531(8) 0.4837(11) 0.037(4) Uani 1 1 d . . . . .
H19B H 0.411998 0.687183 0.516565 0.044 Uiso 1 1 calc R U . . .
N21B N 0.1691(10) 0.5824(6) 0.5178(9) 0.032(3) Uani 1 1 d . . . . .
C21B C 0.1148(12) 0.5292(9) 0.4855(11) 0.035(4) Uani 1 1 d . . . . .
H21B H 0.106732 0.532188 0.421150 0.042 Uiso 1 1 calc R U . . .
C22B C 0.0165(12) 0.5255(9) 0.5259(13) 0.041(4) Uani 1 1 d . . . . .
O22B O -0.0425(9) 0.4846(7) 0.4961(8) 0.046(3) Uani 1 1 d . . . . .
C23B C 0.1779(11) 0.4754(9) 0.5077(11) 0.034(4) Uani 1 1 d . . . . .
H23B H 0.138027 0.441606 0.529678 0.041 Uiso 1 1 calc R U . . .
O23B O 0.2419(8) 0.4986(5) 0.5797(7) 0.033(2) Uani 1 1 d . . . . .
C24B C 0.2395(14) 0.4523(11) 0.4317(14) 0.055(6) Uani 1 1 d . . . . .
H24D H 0.197739 0.437198 0.384919 0.083 Uiso 1 1 calc R U . . .
H24E H 0.278414 0.485441 0.410095 0.083 Uiso 1 1 calc R U . . .
H24F H 0.281103 0.419586 0.452531 0.083 Uiso 1 1 calc R U . . .
C25B C 0.2322(11) 0.5606(7) 0.5711(11) 0.029(3) Uani 1 1 d . . . . .
N31B N 0.0004(9) 0.5597(7) 0.5969(9) 0.031(3) Uani 1 1 d . . . . .
H31C H 0.034988 0.592224 0.605485 0.038 Uiso 1 1 calc R U . . .
C31B C -0.0746(12) 0.5442(9) 0.6617(13) 0.039(4) Uani 1 1 d . . . . .
H31D H -0.111986 0.509806 0.636490 0.047 Uiso 1 1 calc R U . . .
C33B C -0.1476(11) 0.5976(8) 0.6752(10) 0.033(4) Uani 1 1 d . . . . .
H33B H -0.191343 0.584848 0.721883 0.040 Uiso 1 1 calc R U . . .
C34B C -0.1021(14) 0.6562(9) 0.7039(12) 0.040(4) Uani 1 1 d . U . . .
H34D H -0.064276 0.649406 0.757136 0.061 Uiso 1 1 calc R U . . .
H34E H -0.060645 0.671068 0.658487 0.061 Uiso 1 1 calc R U . . .
H34F H -0.151691 0.686087 0.714870 0.061 Uiso 1 1 calc R U . . .
C35B C -0.2098(14) 0.6047(11) 0.5897(15) 0.056(6) Uani 1 1 d . U . . .
H35D H -0.237739 0.565663 0.573748 0.084 Uiso 1 1 calc R U . . .
H35E H -0.260778 0.634010 0.599230 0.084 Uiso 1 1 calc R U . . .
H35F H -0.169733 0.618992 0.542846 0.084 Uiso 1 1 calc R U . . .
N41B N 0.0592(10) 0.4952(7) 0.7459(10) 0.035(3) Uani 1 1 d . . . . .
C41B C 0.0835(14) 0.4779(10) 0.8306(14) 0.050(5) Uani 1 1 d . . . . .
C42B C 0.1768(14) 0.4448(10) 0.8491(16) 0.052(5) Uani 1 1 d . . . . .
O42B O 0.1996(11) 0.4292(8) 0.9245(11) 0.061(4) Uani 1 1 d . . . . .
C43B C 0.0186(15) 0.4899(10) 0.8926(13) 0.047(5) Uani 1 1 d . . . . .
H43B H 0.025268 0.478884 0.951766 0.057 Uiso 1 1 calc R U . . .
S43B S -0.0790(3) 0.5286(3) 0.8469(3) 0.0503(12) Uani 1 1 d . . . . .
C44B C -0.0245(12) 0.5202(10) 0.7441(13) 0.043(4) Uani 1 1 d . . . . .
N51B N 0.2329(11) 0.4370(7) 0.7801(11) 0.042(4) Uani 1 1 d . . . . .
H51C H 0.215113 0.452524 0.730009 0.051 Uiso 1 1 calc R U . . .
C51B C 0.3253(13) 0.4024(12) 0.7866(15) 0.056(5) Uani 1 1 d . . . . .
H51D H 0.315706 0.366783 0.825281 0.067 Uiso 1 1 calc R U . . .
C53B C 0.3546(16) 0.3775(11) 0.6914(16) 0.058(6) Uani 1 1 d . . . . .
H53B H 0.365019 0.414001 0.654667 0.070 Uiso 1 1 calc R U . . .
C54B C 0.4552(17) 0.3450(14) 0.702(2) 0.074(8) Uani 1 1 d . U . . .
H54D H 0.499407 0.371322 0.734063 0.112 Uiso 1 1 calc R U . . .
H54E H 0.447647 0.307017 0.733467 0.112 Uiso 1 1 calc R U . . .
H54F H 0.480432 0.336594 0.644529 0.112 Uiso 1 1 calc R U . . .
C55B C 0.2828(19) 0.3374(15) 0.641(2) 0.079(8) Uani 1 1 d . U . . .
H55C H 0.304744 0.331758 0.581002 0.095 Uiso 1 1 calc R U . . .
H55D H 0.220203 0.357856 0.637757 0.095 Uiso 1 1 calc R U . . .
C56B C 0.271(2) 0.2722(16) 0.686(3) 0.097(10) Uani 1 1 d . U . . .
H56D H 0.225092 0.247971 0.652718 0.146 Uiso 1 1 calc R U . . .
H56E H 0.332652 0.251586 0.688529 0.146 Uiso 1 1 calc R U . . .
H56F H 0.248188 0.277660 0.745233 0.146 Uiso 1 1 calc R U . . .
N61B N 0.4413(11) 0.4356(8) 0.9042(10) 0.045(4) Uani 1 1 d . . . . .
C61B C 0.4984(13) 0.4924(11) 0.9209(12) 0.045(5) Uani 1 1 d . . . . .
H61B H 0.562942 0.482114 0.945325 0.054 Uiso 1 1 calc R U . . .
C62B C 0.4470(14) 0.5366(14) 0.9816(12) 0.057(6) Uani 1 1 d . . . . .
O62B O 0.4810(11) 0.5897(8) 1.0001(9) 0.055(4) Uani 1 1 d . . . . .
C63B C 0.5069(13) 0.5217(10) 0.8304(10) 0.040(4) Uani 1 1 d . . . . .
H63B H 0.497220 0.566339 0.834856 0.048 Uiso 1 1 calc R U . . .
O63B O 0.4245(9) 0.4937(6) 0.7814(8) 0.040(3) Uani 1 1 d . . . . .
C64B C 0.6015(14) 0.5084(12) 0.7842(14) 0.053(5) Uani 1 1 d . . . . .
H64D H 0.654517 0.526879 0.816778 0.079 Uiso 1 1 calc R U . . .
H64E H 0.611247 0.464650 0.781104 0.079 Uiso 1 1 calc R U . . .
H64F H 0.598424 0.525140 0.725512 0.079 Uiso 1 1 calc R U . . .
C65B C 0.4010(13) 0.4418(9) 0.8274(11) 0.038(4) Uani 1 1 d . . . . .
N71B N 0.3615(12) 0.5165(9) 1.0136(10) 0.048(4) Uani 1 1 d . . . . .
H71C H 0.346477 0.478225 1.007885 0.058 Uiso 1 1 calc R U . . .
C71B C 0.2944(14) 0.5574(10) 1.0572(12) 0.045(4) Uani 1 1 d . . . . .
H71D H 0.333723 0.590690 1.083228 0.053 Uiso 1 1 calc R U . . .
C73B C 0.2385(16) 0.5277(11) 1.1340(12) 0.052(5) Uani 1 1 d . . . . .
H73B H 0.181574 0.506772 1.108240 0.063 Uiso 1 1 calc R U . . .
C74B C 0.300(2) 0.4797(14) 1.1804(16) 0.077(8) Uani 1 1 d . U . . .
H74D H 0.321334 0.449739 1.138294 0.116 Uiso 1 1 calc R U . . .
H74E H 0.356180 0.499129 1.207594 0.116 Uiso 1 1 calc R U . . .
H74F H 0.263169 0.459731 1.224914 0.116 Uiso 1 1 calc R U . . .
C75B C 0.203(2) 0.5761(15) 1.1947(15) 0.078(8) Uani 1 1 d . U . . .
H75D H 0.164300 0.605262 1.161892 0.117 Uiso 1 1 calc R U . . .
H75E H 0.164492 0.557374 1.239393 0.117 Uiso 1 1 calc R U . . .
H75F H 0.257503 0.596773 1.222072 0.117 Uiso 1 1 calc R U . . .
N81B N 0.2500(11) 0.5826(7) 0.9030(9) 0.038(3) Uani 1 1 d . . . . .
C81B C 0.1826(12) 0.6169(8) 0.8515(10) 0.034(3) Uani 1 1 d . . . . .
C82B C 0.1933(10) 0.6196(7) 0.7553(9) 0.027(3) Uani 1 1 d . . . . .
O82B O 0.1332(8) 0.6474(6) 0.7069(8) 0.036(3) Uani 1 1 d . . . . .
C83B C 0.1144(13) 0.6455(9) 0.8973(12) 0.041(4) Uani 1 1 d . . . . .
H83B H 0.065145 0.669492 0.872019 0.049 Uiso 1 1 calc R U . . .
S83B S 0.1288(3) 0.6329(3) 1.0074(3) 0.0514(13) Uani 1 1 d . . . . .
C84B C 0.2306(13) 0.5866(10) 0.9860(11) 0.043(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
C1S N1S C4S 132(3) . . ?
C1S N1S C3S 112(3) . . ?
C4S N1S C3S 115(3) . . ?
O1S C1S N1S 131(4) . . ?
O1S C1S C2S 118(3) . . ?
N1S C1S C2S 112(3) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1S C3S H3S1 109.5 . . ?
N1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
N1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
N1S C4S H4S1 109.5 . . ?
N1S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
N1S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C82A N11A C11A 120.6(14) . . ?
C82A N11A H11A 119.7 . . ?
C11A N11A H11A 119.7 . . ?
N11A C11A C25A 109.7(13) . . ?
N11A C11A C13A 111.1(12) . . ?
C25A C11A C13A 114.7(14) . . ?
N11A C11A H11B 107.0 . . ?
C25A C11A H11B 107.0 . . ?
C13A C11A H11B 107.0 . . ?
C11A C13A C14A 111.3(13) . . ?
C11A C13A H13A 109.4 . . ?
C14A C13A H13A 109.4 . . ?
C11A C13A H13B 109.4 . . ?
C14A C13A H13B 109.4 . . ?
H13A C13A H13B 108.0 . . ?
C19A C14A C15A 120.4(16) . . ?
C19A C14A C13A 124.1(17) . . ?
C15A C14A C13A 115.4(16) . . ?
C16A C15A C14A 117.4(17) . . ?
C16A C15A H15A 121.3 . . ?
C14A C15A H15A 121.3 . . ?
C17A C16A C15A 123(2) . . ?
C17A C16A H16A 118.7 . . ?
C15A C16A H16A 118.7 . . ?
C16A C17A C18A 119.6(16) . . ?
C16A C17A I17A 121.5(17) . . ?
C18A C17A I17A 118.9(13) . . ?
C19A C18A C17A 117.9(17) . . ?
C19A C18A H18A 121.0 . . ?
C17A C18A H18A 121.0 . . ?
C14A C19A C18A 122.0(18) . . ?
C14A C19A H19A 119.0 . . ?
C18A C19A H19A 119.0 . . ?
C25A N21A C21A 106.2(14) . . ?
N21A C21A C22A 115.2(15) . . ?
N21A C21A C23A 105.0(13) . . ?
C22A C21A C23A 108.4(15) . . ?
N21A C21A H21A 109.3 . . ?
C22A C21A H21A 109.3 . . ?
C23A C21A H21A 109.3 . . ?
O22A C22A N31A 122.3(16) . . ?
O22A C22A C21A 123.3(18) . . ?
N31A C22A C21A 114.2(15) . . ?
O23A C23A C24A 108.8(13) . . ?
O23A C23A C21A 101.4(12) . . ?
C24A C23A C21A 114.1(15) . . ?
O23A C23A H23A 110.7 . . ?
C24A C23A H23A 110.7 . . ?
C21A C23A H23A 110.7 . . ?
C25A O23A C23A 105.4(12) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N21A C25A O23A 117.7(13) . . ?
N21A C25A C11A 126.4(15) . . ?
O23A C25A C11A 115.9(13) . . ?
C22A N31A C31A 121.5(14) . . ?
C22A N31A H31A 119.3 . . ?
C31A N31A H31A 119.3 . . ?
N31A C31A C44A 106.6(12) . . ?
N31A C31A C33A 113.7(14) . . ?
C44A C31A C33A 117.0(15) . . ?
N31A C31A H31B 106.3 . . ?
C44A C31A H31B 106.3 . . ?
C33A C31A H31B 106.3 . . ?
C34A C33A C31A 108.5(16) . . ?
C34A C33A C35A 110.1(16) . . ?
C31A C33A C35A 112.3(13) . . ?
C34A C33A H33A 108.6 . . ?
C31A C33A H33A 108.6 . . ?
C35A C33A H33A 108.6 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C44A N41A C41A 110.9(15) . . ?
C43A C41A N41A 115.4(18) . . ?
C43A C41A C42A 124.1(18) . . ?
N41A C41A C42A 120.5(16) . . ?
O42A C42A N51A 125.7(18) . . ?
O42A C42A C41A 120.1(17) . . ?
N51A C42A C41A 114.1(16) . . ?
C41A C43A S43A 111.0(16) . . ?
C41A C43A H43A 124.5 . . ?
S43A C43A H43A 124.5 . . ?
C43A S43A C44A 88.3(9) . . ?
N41A C44A C31A 125.6(14) . . ?
N41A C44A S43A 114.0(13) . . ?
C31A C44A S43A 120.3(12) . . ?
C42A N51A C51A 121.3(16) . . ?
C42A N51A H51A 119.4 . . ?
C51A N51A H51A 119.4 . . ?
N51A C51A C65A 108.5(17) . . ?
N51A C51A C53A 110.9(15) . . ?
C65A C51A C53A 115.2(16) . . ?
N51A C51A H51B 107.3 . . ?
C65A C51A H51B 107.3 . . ?
C53A C51A H51B 107.3 . . ?
C55A C53A C51A 109.0(19) . . ?
C55A C53A C54A 114(2) . . ?
C51A C53A C54A 107.6(17) . . ?
C55A C53A H53A 108.6 . . ?
C51A C53A H53A 108.6 . . ?
C54A C53A H53A 108.6 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53A C55A C56A 117(2) . . ?
C53A C55A H55A 108.1 . . ?
C56A C55A H55A 108.1 . . ?
C53A C55A H55B 108.1 . . ?
C56A C55A H55B 108.1 . . ?
H55A C55A H55B 107.3 . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C65A N61A C61A 106.1(14) . . ?
N61A C61A C62A 108.6(14) . . ?
N61A C61A C63A 107.1(13) . . ?
C62A C61A C63A 108.8(16) . . ?
N61A C61A H61A 110.7 . . ?
C62A C61A H61A 110.7 . . ?
C63A C61A H61A 110.7 . . ?
O62A C62A N71A 124.9(19) . . ?
O62A C62A C61A 118.1(17) . . ?
N71A C62A C61A 116.9(19) . . ?
C64A C63A O63A 107.6(17) . . ?
C64A C63A C61A 109.6(16) . . ?
O63A C63A C61A 99.0(13) . . ?
C65A O63A C63A 107.2(13) . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
N61A C65A O63A 117.1(16) . . ?
N61A C65A C51A 125.1(16) . . ?
O63A C65A C51A 117.3(16) . . ?
C62A N71A C71A 119.1(19) . . ?
C62A N71A H71A 120.5 . . ?
C71A N71A H71A 120.5 . . ?
N71A C71A C84A 107.5(15) . . ?
N71A C71A C73A 109.7(18) . . ?
C84A C71A C73A 113.1(17) . . ?
N71A C71A H71B 108.8 . . ?
C84A C71A H71B 108.8 . . ?
C73A C71A H71B 108.8 . . ?
C74A C73A C75A 106(2) . . ?
C74A C73A C71A 108(2) . . ?
C75A C73A C71A 112.9(18) . . ?
C74A C73A H73A 110.0 . . ?
C75A C73A H73A 110.0 . . ?
C71A C73A H73A 110.0 . . ?
C73A C74A H74A 109.5 . . ?
C73A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
C73A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C73A C75A H75A 109.5 . . ?
C73A C75A H75B 109.5 . . ?
H75A C75A H75B 109.5 . . ?
C73A C75A H75C 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C84A N81A C81A 109.9(16) . . ?
C83A C81A N81A 115.9(16) . . ?
C83A C81A C82A 123.7(18) . . ?
N81A C81A C82A 120.4(15) . . ?
O82A C82A N11A 122.6(15) . . ?
O82A C82A C81A 120.7(15) . . ?
N11A C82A C81A 116.5(15) . . ?
C81A C83A S83A 109.5(16) . . ?
C81A C83A H83A 125.3 . . ?
S83A C83A H83A 125.3 . . ?
C84A S83A C83A 89.5(9) . . ?
N81A C84A C71A 122.1(18) . . ?
N81A C84A S83A 115.2(15) . . ?
C71A C84A S83A 122.7(13) . . ?
C82B N11B C11B 120.4(13) . . ?
C82B N11B H11C 119.8 . . ?
C11B N11B H11C 119.8 . . ?
N11B C11B C25B 110.7(13) . . ?
N11B C11B C13B 110.2(11) . . ?
C25B C11B C13B 113.8(13) . . ?
N11B C11B H11D 107.3 . . ?
C25B C11B H11D 107.3 . . ?
C13B C11B H11D 107.3 . . ?
C14B C13B C11B 111.7(11) . . ?
C14B C13B H13C 109.3 . . ?
C11B C13B H13C 109.3 . . ?
C14B C13B H13D 109.3 . . ?
C11B C13B H13D 109.3 . . ?
H13C C13B H13D 107.9 . . ?
C15B C14B C19B 116.4(14) . . ?
C15B C14B C13B 122.5(15) . . ?
C19B C14B C13B 121.1(15) . . ?
C16B C15B C14B 122.3(17) . . ?
C16B C15B H15B 118.8 . . ?
C14B C15B H15B 118.8 . . ?
C17B C16B C15B 120.1(18) . . ?
C17B C16B H16B 119.9 . . ?
C15B C16B H16B 119.9 . . ?
C16B C17B C18B 120.0(17) . . ?
C16B C17B I17B 119.9(16) . . ?
C18B C17B I17B 120.0(15) . . ?
C17B C18B C19B 120.1(17) . . ?
C17B C18B H18B 119.9 . . ?
C19B C18B H18B 119.9 . . ?
C18B C19B C14B 121.0(16) . . ?
C18B C19B H19B 119.5 . . ?
C14B C19B H19B 119.5 . . ?
C25B N21B C21B 105.0(14) . . ?
N21B C21B C23B 104.7(13) . . ?
N21B C21B C22B 111.6(14) . . ?
C23B C21B C22B 113.2(16) . . ?
N21B C21B H21B 109.1 . . ?
C23B C21B H21B 109.1 . . ?
C22B C21B H21B 109.1 . . ?
O22B C22B N31B 123.8(16) . . ?
O22B C22B C21B 117.7(15) . . ?
N31B C22B C21B 118.0(15) . . ?
O23B C23B C21B 103.6(13) . . ?
O23B C23B C24B 109.6(13) . . ?
C21B C23B C24B 114.8(17) . . ?
O23B C23B H23B 109.5 . . ?
C21B C23B H23B 109.5 . . ?
C24B C23B H23B 109.5 . . ?
C25B O23B C23B 102.2(13) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
N21B C25B O23B 119.8(14) . . ?
N21B C25B C11B 124.7(15) . . ?
O23B C25B C11B 115.5(14) . . ?
C22B N31B C31B 122.8(15) . . ?
C22B N31B H31C 118.6 . . ?
C31B N31B H31C 118.6 . . ?
N31B C31B C44B 108.4(13) . . ?
N31B C31B C33B 112.5(15) . . ?
C44B C31B C33B 115.8(15) . . ?
N31B C31B H31D 106.5 . . ?
C44B C31B H31D 106.5 . . ?
C33B C31B H31D 106.5 . . ?
C34B C33B C35B 112.6(16) . . ?
C34B C33B C31B 114.2(14) . . ?
C35B C33B C31B 108.3(14) . . ?
C34B C33B H33B 107.1 . . ?
C35B C33B H33B 107.1 . . ?
C31B C33B H33B 107.1 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C44B N41B C41B 109.8(15) . . ?
C43B C41B N41B 116.8(17) . . ?
C43B C41B C42B 123.2(18) . . ?
N41B C41B C42B 119.9(18) . . ?
O42B C42B N51B 123.9(18) . . ?
O42B C42B C41B 120.7(19) . . ?
N51B C42B C41B 115.3(19) . . ?
C41B C43B S43B 110.0(14) . . ?
C41B C43B H43B 125.0 . . ?
S43B C43B H43B 125.0 . . ?
C43B S43B C44B 87.7(9) . . ?
N41B C44B C31B 124.3(16) . . ?
N41B C44B S43B 115.5(14) . . ?
C31B C44B S43B 120.2(14) . . ?
C42B N51B C51B 121.9(18) . . ?
C42B N51B H51C 119.1 . . ?
C51B N51B H51C 119.1 . . ?
C65B C51B N51B 109.4(19) . . ?
C65B C51B C53B 112.5(17) . . ?
N51B C51B C53B 110.2(16) . . ?
C65B C51B H51D 108.2 . . ?
N51B C51B H51D 108.2 . . ?
C53B C51B H51D 108.2 . . ?
C55B C53B C54B 111(2) . . ?
C55B C53B C51B 118(2) . . ?
C54B C53B C51B 107.6(18) . . ?
C55B C53B H53B 106.4 . . ?
C54B C53B H53B 106.4 . . ?
C51B C53B H53B 106.4 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C53B C55B C56B 112(3) . . ?
C53B C55B H55C 109.3 . . ?
C56B C55B H55C 109.3 . . ?
C53B C55B H55D 109.3 . . ?
C56B C55B H55D 109.3 . . ?
H55C C55B H55D 108.0 . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C65B N61B C61B 106.5(16) . . ?
N61B C61B C62B 112.1(16) . . ?
N61B C61B C63B 104.3(15) . . ?
C62B C61B C63B 109.1(17) . . ?
N61B C61B H61B 110.4 . . ?
C62B C61B H61B 110.4 . . ?
C63B C61B H61B 110.4 . . ?
O62B C62B N71B 122(2) . . ?
O62B C62B C61B 122.2(18) . . ?
N71B C62B C61B 116(2) . . ?
O63B C63B C61B 102.0(15) . . ?
O63B C63B C64B 110.3(15) . . ?
C61B C63B C64B 114.8(16) . . ?
O63B C63B H63B 109.8 . . ?
C61B C63B H63B 109.8 . . ?
C64B C63B H63B 109.8 . . ?
C65B O63B C63B 105.8(13) . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
N61B C65B O63B 116.4(17) . . ?
N61B C65B C51B 127.3(18) . . ?
O63B C65B C51B 116.1(16) . . ?
C62B N71B C71B 122(2) . . ?
C62B N71B H71C 118.9 . . ?
C71B N71B H71C 118.9 . . ?
N71B C71B C84B 107.4(14) . . ?
N71B C71B C73B 114.8(18) . . ?
C84B C71B C73B 114.7(16) . . ?
N71B C71B H71D 106.5 . . ?
C84B C71B H71D 106.5 . . ?
C73B C71B H71D 106.5 . . ?
C75B C73B C74B 113(2) . . ?
C75B C73B C71B 110(2) . . ?
C74B C73B C71B 110.6(18) . . ?
C75B C73B H73B 107.6 . . ?
C74B C73B H73B 107.6 . . ?
C71B C73B H73B 107.6 . . ?
C73B C74B H74D 109.5 . . ?
C73B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
C73B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C73B C75B H75D 109.5 . . ?
C73B C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
C73B C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C84B N81B C81B 110.7(16) . . ?
C83B C81B N81B 114.9(15) . . ?
C83B C81B C82B 125.7(16) . . ?
N81B C81B C82B 119.3(15) . . ?
O82B C82B N11B 122.3(13) . . ?
O82B C82B C81B 121.4(14) . . ?
N11B C82B C81B 116.2(14) . . ?
C81B C83B S83B 111.5(14) . . ?
C81B C83B H83B 124.2 . . ?
S83B C83B H83B 124.2 . . ?
C83B S83B C84B 89.3(9) . . ?
N81B C84B C71B 122.2(17) . . ?
N81B C84B S83B 113.6(15) . . ?
C71B C84B S83B 124.1(13) . . ?
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
N1S C1S 1.27(4) . ?
N1S C4S 1.44(4) . ?
N1S C3S 1.49(4) . ?
O1S C1S 1.17(3) . ?
C1S C2S 1.62(5) . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
C3S H3S1 0.9600 . ?
C3S H3S2 0.9600 . ?
C3S H3S3 0.9600 . ?
C4S H4S1 0.9600 . ?
C4S H4S2 0.9600 . ?
C4S H4S3 0.9600 . ?
N11A C82A 1.33(2) . ?
N11A C11A 1.48(2) . ?
N11A H11A 0.8600 . ?
C11A C25A 1.48(2) . ?
C11A C13A 1.50(2) . ?
C11A H11B 0.9800 . ?
C13A C14A 1.52(2) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C19A 1.36(3) . ?
C14A C15A 1.43(3) . ?
C15A C16A 1.41(2) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.37(3) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.43(3) . ?
C17A I17A 2.081(16) . ?
C18A C19A 1.41(3) . ?
C18A H18A 0.9300 . ?
C19A H19A 0.9300 . ?
N21A C25A 1.28(2) . ?
N21A C21A 1.47(2) . ?
C21A C22A 1.49(2) . ?
C21A C23A 1.55(3) . ?
C21A H21A 0.9800 . ?
C22A O22A 1.21(2) . ?
C22A N31A 1.40(2) . ?
C23A O23A 1.488(19) . ?
C23A C24A 1.50(2) . ?
C23A H23A 0.9800 . ?
O23A C25A 1.38(2) . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
N31A C31A 1.45(2) . ?
N31A H31A 0.8600 . ?
C31A C44A 1.52(2) . ?
C31A C33A 1.53(2) . ?
C31A H31B 0.9800 . ?
C33A C34A 1.53(3) . ?
C33A C35A 1.54(3) . ?
C33A H33A 0.9800 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
N41A C44A 1.26(2) . ?
N41A C41A 1.41(2) . ?
C41A C43A 1.31(3) . ?
C41A C42A 1.52(3) . ?
C42A O42A 1.21(2) . ?
C42A N51A 1.33(2) . ?
C43A S43A 1.71(2) . ?
C43A H43A 0.9300 . ?
S43A C44A 1.761(16) . ?
N51A C51A 1.49(2) . ?
N51A H51A 0.8600 . ?
C51A C65A 1.49(3) . ?
C51A C53A 1.53(3) . ?
C51A H51B 0.9800 . ?
C53A C55A 1.48(3) . ?
C53A C54A 1.55(3) . ?
C53A H53A 0.9800 . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
C55A C56A 1.52(3) . ?
C55A H55A 0.9700 . ?
C55A H55B 0.9700 . ?
C56A H56A 0.9600 . ?
C56A H56B 0.9600 . ?
C56A H56C 0.9600 . ?
N61A C65A 1.30(2) . ?
N61A C61A 1.45(2) . ?
C61A C62A 1.55(3) . ?
C61A C63A 1.56(2) . ?
C61A H61A 0.9800 . ?
C62A O62A 1.26(3) . ?
C62A N71A 1.33(3) . ?
C63A C64A 1.49(3) . ?
C63A O63A 1.50(2) . ?
O63A C65A 1.36(2) . ?
C64A H64A 0.9600 . ?
C64A H64B 0.9600 . ?
C64A H64C 0.9600 . ?
N71A C71A 1.48(3) . ?
N71A H71A 0.8600 . ?
C71A C84A 1.52(3) . ?
C71A C73A 1.56(3) . ?
C71A H71B 0.9800 . ?
C73A C74A 1.53(3) . ?
C73A C75A 1.54(4) . ?
C73A H73A 0.9800 . ?
C74A H74A 0.9600 . ?
C74A H74B 0.9600 . ?
C74A H74C 0.9600 . ?
C75A H75A 0.9600 . ?
C75A H75B 0.9600 . ?
C75A H75C 0.9600 . ?
N81A C84A 1.28(2) . ?
N81A C81A 1.44(2) . ?
C81A C83A 1.32(3) . ?
C81A C82A 1.46(2) . ?
C82A O82A 1.24(2) . ?
C83A S83A 1.75(2) . ?
C83A H83A 0.9300 . ?
S83A C84A 1.73(2) . ?
N11B C82B 1.36(2) . ?
N11B C11B 1.460(18) . ?
N11B H11C 0.8600 . ?
C11B C25B 1.50(2) . ?
C11B C13B 1.53(2) . ?
C11B H11D 0.9800 . ?
C13B C14B 1.50(2) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C15B 1.37(2) . ?
C14B C19B 1.42(2) . ?
C15B C16B 1.37(2) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.37(3) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.37(3) . ?
C17B I17B 2.104(18) . ?
C18B C19B 1.38(2) . ?
C18B H18B 0.9300 . ?
C19B H19B 0.9300 . ?
N21B C25B 1.26(2) . ?
N21B C21B 1.45(2) . ?
C21B C23B 1.49(3) . ?
C21B C22B 1.50(2) . ?
C21B H21B 0.9800 . ?
C22B O22B 1.28(2) . ?
C22B N31B 1.33(2) . ?
C23B O23B 1.474(19) . ?
C23B C24B 1.53(2) . ?
C23B H23B 0.9800 . ?
O23B C25B 1.36(2) . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
N31B C31B 1.48(2) . ?
N31B H31C 0.8600 . ?
C31B C44B 1.50(3) . ?
C31B C33B 1.55(2) . ?
C31B H31D 0.9800 . ?
C33B C34B 1.48(2) . ?
C33B C35B 1.54(3) . ?
C33B H33B 0.9800 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
N41B C44B 1.27(2) . ?
N41B C41B 1.37(2) . ?
C41B C43B 1.34(3) . ?
C41B C42B 1.49(3) . ?
C42B O42B 1.22(3) . ?
C42B N51B 1.33(3) . ?
C43B S43B 1.72(2) . ?
C43B H43B 0.9300 . ?
S43B C44B 1.754(19) . ?
N51B C51B 1.48(2) . ?
N51B H51C 0.8600 . ?
C51B C65B 1.47(3) . ?
C51B C53B 1.60(3) . ?
C51B H51D 0.9800 . ?
C53B C55B 1.51(4) . ?
C53B C54B 1.56(3) . ?
C53B H53B 0.9800 . ?
C54B H54D 0.9600 . ?
C54B H54E 0.9600 . ?
C54B H54F 0.9600 . ?
C55B C56B 1.58(5) . ?
C55B H55C 0.9700 . ?
C55B H55D 0.9700 . ?
C56B H56D 0.9600 . ?
C56B H56E 0.9600 . ?
C56B H56F 0.9600 . ?
N61B C65B 1.28(2) . ?
N61B C61B 1.48(3) . ?
C61B C62B 1.52(3) . ?
C61B C63B 1.52(3) . ?
C61B H61B 0.9800 . ?
C62B O62B 1.27(3) . ?
C62B N71B 1.36(3) . ?
C63B O63B 1.47(2) . ?
C63B C64B 1.52(3) . ?
C63B H63B 0.9800 . ?
O63B C65B 1.37(2) . ?
C64B H64D 0.9600 . ?
C64B H64E 0.9600 . ?
C64B H64F 0.9600 . ?
N71B C71B 1.45(3) . ?
N71B H71C 0.8600 . ?
C71B C84B 1.51(3) . ?
C71B C73B 1.55(3) . ?
C71B H71D 0.9800 . ?
C73B C75B 1.49(4) . ?
C73B C74B 1.51(3) . ?
C73B H73B 0.9800 . ?
C74B H74D 0.9600 . ?
C74B H74E 0.9600 . ?
C74B H74F 0.9600 . ?
C75B H75D 0.9600 . ?
C75B H75E 0.9600 . ?
C75B H75F 0.9600 . ?
N81B C84B 1.29(2) . ?
N81B C81B 1.41(2) . ?
C81B C83B 1.34(3) . ?
C81B C82B 1.47(2) . ?
C82B O82B 1.248(19) . ?
C83B S83B 1.696(18) . ?
C83B H83B 0.9300 . ?
S83B C84B 1.76(2) . ?
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
C4S N1S C1S O1S 176(4) . . . . ?
C3S N1S C1S O1S -5(5) . . . . ?
C4S N1S C1S C2S -2(5) . . . . ?
C3S N1S C1S C2S 177(3) . . . . ?
C82A N11A C11A C25A -74.3(19) . . . . ?
C82A N11A C11A C13A 157.9(15) . . . . ?
N11A C11A C13A C14A -177.9(15) . . . . ?
C25A C11A C13A C14A 57.1(19) . . . . ?
C11A C13A C14A C19A -112.2(19) . . . . ?
C11A C13A C14A C15A 67(2) . . . . ?
C19A C14A C15A C16A 1(3) . . . . ?
C13A C14A C15A C16A -178.2(15) . . . . ?
C14A C15A C16A C17A 0(3) . . . . ?
C15A C16A C17A C18A -1(3) . . . . ?
C15A C16A C17A I17A 175.9(14) . . . . ?
C16A C17A C18A C19A 2(3) . . . . ?
I17A C17A C18A C19A -175.4(13) . . . . ?
C15A C14A C19A C18A 0(3) . . . . ?
C13A C14A C19A C18A 178.8(15) . . . . ?
C17A C18A C19A C14A -1(3) . . . . ?
C25A N21A C21A C22A 102.2(17) . . . . ?
C25A N21A C21A C23A -17.0(17) . . . . ?
N21A C21A C22A O22A 172.2(18) . . . . ?
C23A C21A C22A O22A -71(2) . . . . ?
N21A C21A C22A N31A -11(2) . . . . ?
C23A C21A C22A N31A 106.2(17) . . . . ?
N21A C21A C23A O23A 20.3(16) . . . . ?
C22A C21A C23A O23A -103.3(15) . . . . ?
N21A C21A C23A C24A -96.5(16) . . . . ?
C22A C21A C23A C24A 139.9(16) . . . . ?
C24A C23A O23A C25A 103.8(15) . . . . ?
C21A C23A O23A C25A -16.7(15) . . . . ?
C21A N21A C25A O23A 6.5(19) . . . . ?
C21A N21A C25A C11A -172.2(15) . . . . ?
C23A O23A C25A N21A 7.4(18) . . . . ?
C23A O23A C25A C11A -173.7(12) . . . . ?
N11A C11A C25A N21A 110.9(18) . . . . ?
C13A C11A C25A N21A -123.3(17) . . . . ?
N11A C11A C25A O23A -67.9(17) . . . . ?
C13A C11A C25A O23A 57.9(18) . . . . ?
O22A C22A N31A C31A 15(3) . . . . ?
C21A C22A N31A C31A -161.5(15) . . . . ?
C22A N31A C31A C44A 110.2(17) . . . . ?
C22A N31A C31A C33A -119.4(17) . . . . ?
N31A C31A C33A C34A 68.4(19) . . . . ?
C44A C31A C33A C34A -166.6(15) . . . . ?
N31A C31A C33A C35A -53(2) . . . . ?
C44A C31A C33A C35A 72(2) . . . . ?
C44A N41A C41A C43A -4(3) . . . . ?
C44A N41A C41A C42A 175.5(18) . . . . ?
C43A C41A C42A O42A 1(3) . . . . ?
N41A C41A C42A O42A -179.1(18) . . . . ?
C43A C41A C42A N51A -178(2) . . . . ?
N41A C41A C42A N51A 2(3) . . . . ?
N41A C41A C43A S43A 0(3) . . . . ?
C42A C41A C43A S43A -179.6(17) . . . . ?
C41A C43A S43A C44A 2.6(19) . . . . ?
C41A N41A C44A C31A -176.2(17) . . . . ?
C41A N41A C44A S43A 6(2) . . . . ?
N31A C31A C44A N41A -27(2) . . . . ?
C33A C31A C44A N41A -155.8(17) . . . . ?
N31A C31A C44A S43A 150.0(12) . . . . ?
C33A C31A C44A S43A 22(2) . . . . ?
C43A S43A C44A N41A -5.4(16) . . . . ?
C43A S43A C44A C31A 177.0(16) . . . . ?
O42A C42A N51A C51A 4(3) . . . . ?
C41A C42A N51A C51A -178.0(17) . . . . ?
C42A N51A C51A C65A -81(2) . . . . ?
C42A N51A C51A C53A 151.5(18) . . . . ?
N51A C51A C53A C55A -63(2) . . . . ?
C65A C51A C53A C55A 173.1(19) . . . . ?
N51A C51A C53A C54A 172.2(17) . . . . ?
C65A C51A C53A C54A 48(2) . . . . ?
C51A C53A C55A C56A -177(2) . . . . ?
C54A C53A C55A C56A -57(3) . . . . ?
C65A N61A C61A C62A 103.9(17) . . . . ?
C65A N61A C61A C63A -13.4(18) . . . . ?
N61A C61A C62A O62A -175.7(16) . . . . ?
C63A C61A C62A O62A -59(2) . . . . ?
N61A C61A C62A N71A 3(2) . . . . ?
C63A C61A C62A N71A 119.3(19) . . . . ?
N61A C61A C63A C64A -94.4(18) . . . . ?
C62A C61A C63A C64A 148.4(17) . . . . ?
N61A C61A C63A O63A 18.0(18) . . . . ?
C62A C61A C63A O63A -99.2(16) . . . . ?
C64A C63A O63A C65A 97.4(17) . . . . ?
C61A C63A O63A C65A -16.6(18) . . . . ?
C61A N61A C65A O63A 2(2) . . . . ?
C61A N61A C65A C51A -169.3(17) . . . . ?
C63A O63A C65A N61A 10(2) . . . . ?
C63A O63A C65A C51A -177.4(16) . . . . ?
N51A C51A C65A N61A 111(2) . . . . ?
C53A C51A C65A N61A -124(2) . . . . ?
N51A C51A C65A O63A -60(2) . . . . ?
C53A C51A C65A O63A 65(2) . . . . ?
O62A C62A N71A C71A 15(3) . . . . ?
C61A C62A N71A C71A -164.0(16) . . . . ?
C62A N71A C71A C84A 84(2) . . . . ?
C62A N71A C71A C73A -152.8(18) . . . . ?
N71A C71A C73A C74A 152.7(19) . . . . ?
C84A C71A C73A C74A -87(2) . . . . ?
N71A C71A C73A C75A 36(3) . . . . ?
C84A C71A C73A C75A 156(2) . . . . ?
C84A N81A C81A C83A -3(3) . . . . ?
C84A N81A C81A C82A 177.6(18) . . . . ?
C11A N11A C82A O82A 7(3) . . . . ?
C11A N11A C82A C81A -168.3(15) . . . . ?
C83A C81A C82A O82A -2(3) . . . . ?
N81A C81A C82A O82A 177.4(17) . . . . ?
C83A C81A C82A N11A 173.2(19) . . . . ?
N81A C81A C82A N11A -7(3) . . . . ?
N81A C81A C83A S83A 1(2) . . . . ?
C82A C81A C83A S83A -179.0(15) . . . . ?
C81A C83A S83A C84A 0.1(17) . . . . ?
C81A N81A C84A C71A -174.8(19) . . . . ?
C81A N81A C84A S83A 3(2) . . . . ?
N71A C71A C84A N81A -11(3) . . . . ?
C73A C71A C84A N81A -133(2) . . . . ?
N71A C71A C84A S83A 171.2(15) . . . . ?
C73A C71A C84A S83A 50(3) . . . . ?
C83A S83A C84A N81A -1.8(17) . . . . ?
C83A S83A C84A C71A 175.7(18) . . . . ?
C82B N11B C11B C25B -77.2(18) . . . . ?
C82B N11B C11B C13B 156.1(14) . . . . ?
N11B C11B C13B C14B -179.1(14) . . . . ?
C25B C11B C13B C14B 55.9(18) . . . . ?
C11B C13B C14B C15B -113.0(17) . . . . ?
C11B C13B C14B C19B 65(2) . . . . ?
C19B C14B C15B C16B -1(2) . . . . ?
C13B C14B C15B C16B 177.0(15) . . . . ?
C14B C15B C16B C17B 1(3) . . . . ?
C15B C16B C17B C18B -1(3) . . . . ?
C15B C16B C17B I17B -177.0(13) . . . . ?
C16B C17B C18B C19B 1(3) . . . . ?
I17B C17B C18B C19B 177.1(14) . . . . ?
C17B C18B C19B C14B -1(3) . . . . ?
C15B C14B C19B C18B 1(2) . . . . ?
C13B C14B C19B C18B -176.8(16) . . . . ?
C25B N21B C21B C23B -17.4(17) . . . . ?
C25B N21B C21B C22B 105.4(17) . . . . ?
N21B C21B C22B O22B 172.8(16) . . . . ?
C23B C21B C22B O22B -69(2) . . . . ?
N21B C21B C22B N31B -15(2) . . . . ?
C23B C21B C22B N31B 103(2) . . . . ?
N21B C21B C23B O23B 21.8(16) . . . . ?
C22B C21B C23B O23B -99.9(15) . . . . ?
N21B C21B C23B C24B -97.7(16) . . . . ?
C22B C21B C23B C24B 140.6(16) . . . . ?
C21B C23B O23B C25B -18.1(15) . . . . ?
C24B C23B O23B C25B 104.9(17) . . . . ?
C21B N21B C25B O23B 6.0(19) . . . . ?
C21B N21B C25B C11B -171.6(14) . . . . ?
C23B O23B C25B N21B 8.3(18) . . . . ?
C23B O23B C25B C11B -173.9(12) . . . . ?
N11B C11B C25B N21B 111.2(18) . . . . ?
C13B C11B C25B N21B -124.1(16) . . . . ?
N11B C11B C25B O23B -66.5(18) . . . . ?
C13B C11B C25B O23B 58.2(17) . . . . ?
O22B C22B N31B C31B 16(3) . . . . ?
C21B C22B N31B C31B -156.1(17) . . . . ?
C22B N31B C31B C44B 106.3(19) . . . . ?
C22B N31B C31B C33B -124.3(18) . . . . ?
N31B C31B C33B C34B -57.4(19) . . . . ?
C44B C31B C33B C34B 68(2) . . . . ?
N31B C31B C33B C35B 68.9(18) . . . . ?
C44B C31B C33B C35B -165.7(15) . . . . ?
C44B N41B C41B C43B 0(3) . . . . ?
C44B N41B C41B C42B 177.2(19) . . . . ?
C43B C41B C42B O42B -3(4) . . . . ?
N41B C41B C42B O42B 180(2) . . . . ?
C43B C41B C42B N51B -180(2) . . . . ?
N41B C41B C42B N51B 3(3) . . . . ?
N41B C41B C43B S43B -3(3) . . . . ?
C42B C41B C43B S43B 179.8(18) . . . . ?
C41B C43B S43B C44B 3.6(17) . . . . ?
C41B N41B C44B C31B -179.4(18) . . . . ?
C41B N41B C44B S43B 3(2) . . . . ?
N31B C31B C44B N41B -25(2) . . . . ?
C33B C31B C44B N41B -152.4(19) . . . . ?
N31B C31B C44B S43B 152.3(13) . . . . ?
C33B C31B C44B S43B 25(2) . . . . ?
C43B S43B C44B N41B -4.1(16) . . . . ?
C43B S43B C44B C31B 178.4(16) . . . . ?
O42B C42B N51B C51B 7(3) . . . . ?
C41B C42B N51B C51B -176.9(19) . . . . ?
C42B N51B C51B C65B -79(2) . . . . ?
C42B N51B C51B C53B 157(2) . . . . ?
C65B C51B C53B C55B -179(2) . . . . ?
N51B C51B C53B C55B -56(3) . . . . ?
C65B C51B C53B C54B 54(3) . . . . ?
N51B C51B C53B C54B 177(2) . . . . ?
C54B C53B C55B C56B 56(3) . . . . ?
C51B C53B C55B C56B -69(3) . . . . ?
C65B N61B C61B C62B 101.5(18) . . . . ?
C65B N61B C61B C63B -16.4(19) . . . . ?
N61B C61B C62B O62B -175.7(16) . . . . ?
C63B C61B C62B O62B -61(2) . . . . ?
N61B C61B C62B N71B 3(2) . . . . ?
C63B C61B C62B N71B 118.1(18) . . . . ?
N61B C61B C63B O63B 21.6(18) . . . . ?
C62B C61B C63B O63B -98.4(18) . . . . ?
N61B C61B C63B C64B -97.6(19) . . . . ?
C62B C61B C63B C64B 142.4(18) . . . . ?
C61B C63B O63B C65B -19.7(18) . . . . ?
C64B C63B O63B C65B 102.7(18) . . . . ?
C61B N61B C65B O63B 4(2) . . . . ?
C61B N61B C65B C51B -169.8(18) . . . . ?
C63B O63B C65B N61B 11(2) . . . . ?
C63B O63B C65B C51B -174.8(16) . . . . ?
N51B C51B C65B N61B 111(2) . . . . ?
C53B C51B C65B N61B -126(2) . . . . ?
N51B C51B C65B O63B -63(2) . . . . ?
C53B C51B C65B O63B 60(2) . . . . ?
O62B C62B N71B C71B 12(3) . . . . ?
C61B C62B N71B C71B -167.1(15) . . . . ?
C62B N71B C71B C84B 86(2) . . . . ?
C62B N71B C71B C73B -145.0(18) . . . . ?
N71B C71B C73B C75B 158.2(19) . . . . ?
C84B C71B C73B C75B -77(2) . . . . ?
N71B C71B C73B C74B 33(3) . . . . ?
C84B C71B C73B C74B 158(2) . . . . ?
C84B N81B C81B C83B 0(2) . . . . ?
C84B N81B C81B C82B 178.5(16) . . . . ?
C11B N11B C82B O82B 9(2) . . . . ?
C11B N11B C82B C81B -170.5(14) . . . . ?
C83B C81B C82B O82B -4(3) . . . . ?
N81B C81B C82B O82B 177.2(15) . . . . ?
C83B C81B C82B N11B 175.3(17) . . . . ?
N81B C81B C82B N11B -3(2) . . . . ?
N81B C81B C83B S83B 0(2) . . . . ?
C82B C81B C83B S83B -178.1(14) . . . . ?
C81B C83B S83B C84B -0.4(15) . . . . ?
C81B N81B C84B C71B -176.4(17) . . . . ?
C81B N81B C84B S83B 0(2) . . . . ?
N71B C71B C84B N81B -12(3) . . . . ?
C73B C71B C84B N81B -141(2) . . . . ?
N71B C71B C84B S83B 172.2(15) . . . . ?
C73B C71B C84B S83B 43(3) . . . . ?
C83B S83B C84B N81B 0.4(16) . . . . ?
C83B S83B C84B C71B 176.5(18) . . . . ?
