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#$Date: 2024-01-03 04:37:27 +0200 (Wed, 03 Jan 2024) $
#$Revision: 288629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/79/7247945.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_7247945
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_formula_moiety         'C39 H49 Cl N8 O6 S2, 0.5(C2 H3 N)'
_chemical_formula_sum            'C40 H50.5 Cl N8.5 O6 S2'
_chemical_formula_weight         845.96
_chemical_name_systematic        Phe(4Cl)_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-2016/4
_audit_update_record
;
2023-08-22 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.4400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6272(2)
_cell_length_b                   16.6962(2)
_cell_length_c                   16.1368(2)
_cell_measurement_reflns_used    33823
_cell_measurement_temperature    90
_cell_measurement_theta_max      74.1060
_cell_measurement_theta_min      2.7580
_cell_volume                     4191.37(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 5.881
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46819
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.452
_diffrn_reflns_theta_min         2.751
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    2.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 7283 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.718
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         16582
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.718
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0428
_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)+(0.1088P)²+12.0171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1337
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                16132
_reflns_number_total             16582
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra07836a2.cif
_cod_data_source_block           phe4c
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C40 H50.50 Cl N8.50 O6 S2'
_cod_database_code               7247945
_shelx_shelxl_version_number     2016/4
_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
N1C N 0.7179(3) 0.5712(3) 0.8485(3) 0.0345(10) Uani 1 1 d . . . . .
C1C C 0.6619(3) 0.5383(3) 0.8126(3) 0.0262(10) Uani 1 1 d . . . . .
C2C C 0.5907(3) 0.4966(3) 0.7663(3) 0.0339(11) Uani 1 1 d . . . . .
H2C1 H 0.537297 0.516011 0.783535 0.051 Uiso 1 1 calc R U . . .
H2C2 H 0.595480 0.440198 0.777100 0.051 Uiso 1 1 calc R U . . .
H2C3 H 0.592374 0.506278 0.707863 0.051 Uiso 1 1 calc R U . . .
N11A N 0.7963(2) 0.6658(2) 0.3770(2) 0.0189(7) Uani 1 1 d . . . . .
H11A H 0.772138 0.686856 0.417474 0.023 Uiso 1 1 calc R U . . .
C11A C 0.8822(3) 0.6900(3) 0.3610(3) 0.0204(9) Uani 1 1 d . . . . .
H11B H 0.883351 0.696918 0.300807 0.024 Uiso 1 1 calc R U . . .
C13A C 0.9039(3) 0.7710(3) 0.4034(3) 0.0253(9) Uani 1 1 d . . . . .
H13A H 0.859027 0.809474 0.386563 0.030 Uiso 1 1 calc R U . . .
H13B H 0.906197 0.764693 0.463369 0.030 Uiso 1 1 calc R U . . .
C14A C 0.9890(3) 0.8021(3) 0.3803(3) 0.0226(9) Uani 1 1 d . . . . .
C15A C 0.9949(3) 0.8386(3) 0.3038(3) 0.0299(11) Uani 1 1 d . . . . .
H15A H 0.945517 0.845815 0.267756 0.036 Uiso 1 1 calc R U . . .
C16A C 1.0734(3) 0.8644(3) 0.2803(3) 0.0309(11) Uani 1 1 d . . . . .
H16A H 1.076615 0.889036 0.229045 0.037 Uiso 1 1 calc R U . . .
C17A C 1.1470(3) 0.8531(3) 0.3341(3) 0.0255(9) Uani 1 1 d . . . . .
C18A C 1.1427(3) 0.8174(3) 0.4110(3) 0.0265(10) Uani 1 1 d . . . . .
H18A H 1.192222 0.810408 0.447061 0.032 Uiso 1 1 calc R U . . .
C19A C 1.0639(3) 0.7923(3) 0.4336(3) 0.0260(10) Uani 1 1 d . . . . .
H19A H 1.060692 0.768436 0.485296 0.031 Uiso 1 1 calc R U . . .
CL1A Cl 1.24543(8) 0.88586(8) 0.30454(8) 0.0336(3) Uani 1 1 d . . . . .
C25A C 0.9454(3) 0.6251(3) 0.3896(3) 0.0214(9) Uani 1 1 d . . . . .
N21A N 0.9881(2) 0.5828(2) 0.3427(2) 0.0226(8) Uani 1 1 d . . . . .
C21A C 1.0289(3) 0.5191(3) 0.3955(3) 0.0272(10) Uani 1 1 d . . . . .
H21A H 1.090020 0.515137 0.386793 0.033 Uiso 1 1 calc R U . . .
C22A C 0.9858(3) 0.4379(3) 0.3804(3) 0.0277(10) Uani 1 1 d . . . . .
O22A O 1.0192(2) 0.3775(2) 0.4123(3) 0.0399(9) Uani 1 1 d . . . . .
C23A C 1.0191(3) 0.5460(3) 0.4857(3) 0.0300(10) Uani 1 1 d . . . . .
H23A H 0.999018 0.501491 0.518347 0.036 Uiso 1 1 calc R U . . .
O23A O 0.9525(2) 0.6080(2) 0.4728(2) 0.0264(7) Uani 1 1 d . . . . .
C24A C 1.1002(4) 0.5823(4) 0.5291(4) 0.0453(14) Uani 1 1 d . . . . .
H24A H 1.143733 0.541789 0.537547 0.068 Uiso 1 1 calc R U . . .
H24B H 1.120169 0.624491 0.495387 0.068 Uiso 1 1 calc R U . . .
H24C H 1.088098 0.603714 0.581996 0.068 Uiso 1 1 calc R U . . .
N31A N 0.9086(2) 0.4385(2) 0.3359(3) 0.0230(8) Uani 1 1 d . . . . .
H31A H 0.895175 0.477645 0.302499 0.028 Uiso 1 1 calc R U . . .
C31A C 0.8476(3) 0.3738(3) 0.3434(3) 0.0237(9) Uani 1 1 d . . . . .
H31B H 0.878810 0.332555 0.377244 0.028 Uiso 1 1 calc R U . . .
C33A C 0.8160(4) 0.3331(3) 0.2612(3) 0.0301(11) Uani 1 1 d . . . . .
H33A H 0.774297 0.291871 0.273245 0.036 Uiso 1 1 calc R U . . .
C34A C 0.7715(4) 0.3905(3) 0.1965(3) 0.0361(12) Uani 1 1 d . . . . .
H34A H 0.724169 0.416267 0.219470 0.054 Uiso 1 1 calc R U . . .
H34B H 0.811869 0.430283 0.181923 0.054 Uiso 1 1 calc R U . . .
H34C H 0.750729 0.360958 0.147697 0.054 Uiso 1 1 calc R U . . .
C35A C 0.8918(4) 0.2914(3) 0.2259(4) 0.0388(13) Uani 1 1 d . . . . .
H35A H 0.872303 0.265698 0.174350 0.058 Uiso 1 1 calc R U . . .
H35B H 0.935040 0.330243 0.216441 0.058 Uiso 1 1 calc R U . . .
H35C H 0.915533 0.251978 0.264918 0.058 Uiso 1 1 calc R U . . .
C44A C 0.7774(3) 0.4030(3) 0.3941(3) 0.0208(9) Uani 1 1 d . . . . .
N41A N 0.7866(2) 0.4634(2) 0.4466(2) 0.0202(7) Uani 1 1 d . . . . .
C41A C 0.7146(3) 0.4708(3) 0.4899(3) 0.0217(9) Uani 1 1 d . . . . .
C42A C 0.7072(3) 0.5344(3) 0.5524(3) 0.0198(8) Uani 1 1 d . . . . .
O42A O 0.64010(19) 0.5438(2) 0.58571(19) 0.0222(6) Uani 1 1 d . . . . .
C43A C 0.6504(3) 0.4158(3) 0.4704(3) 0.0225(9) Uani 1 1 d . . . . .
H43A H 0.598838 0.413001 0.494702 0.027 Uiso 1 1 calc R U . . .
S43A S 0.68010(7) 0.35340(7) 0.39455(7) 0.0243(2) Uani 1 1 d . . . . .
N51A N 0.7780(2) 0.5795(2) 0.5721(2) 0.0188(7) Uani 1 1 d . . . . .
H51A H 0.822169 0.574338 0.544558 0.023 Uiso 1 1 calc R U . . .
C51A C 0.7793(3) 0.6374(3) 0.6407(3) 0.0195(8) Uani 1 1 d . . . . .
H51B H 0.749441 0.612359 0.684695 0.023 Uiso 1 1 calc R U . . .
C53A C 0.8712(3) 0.6560(3) 0.6783(3) 0.0229(9) Uani 1 1 d . . . . .
H53A H 0.904214 0.676996 0.634359 0.027 Uiso 1 1 calc R U . . .
C54A C 0.8672(3) 0.7200(3) 0.7455(3) 0.0315(11) Uani 1 1 d . . . . .
H54A H 0.840112 0.767282 0.721365 0.047 Uiso 1 1 calc R U . . .
H54B H 0.834453 0.700176 0.788576 0.047 Uiso 1 1 calc R U . . .
H54C H 0.924341 0.732811 0.768749 0.047 Uiso 1 1 calc R U . . .
C55A C 0.9138(3) 0.5786(3) 0.7127(3) 0.0266(10) Uani 1 1 d . . . . .
H55A H 0.878781 0.556100 0.753373 0.032 Uiso 1 1 calc R U . . .
H55B H 0.914568 0.540390 0.667487 0.032 Uiso 1 1 calc R U . . .
C56A C 1.0051(3) 0.5888(3) 0.7532(4) 0.0341(12) Uani 1 1 d . . . . .
H56A H 1.026913 0.537858 0.772925 0.051 Uiso 1 1 calc R U . . .
H56B H 1.040855 0.609638 0.713037 0.051 Uiso 1 1 calc R U . . .
H56C H 1.005008 0.625373 0.799069 0.051 Uiso 1 1 calc R U . . .
C65A C 0.7282(3) 0.7100(3) 0.6122(3) 0.0188(8) Uani 1 1 d . . . . .
N61A N 0.6599(2) 0.7341(2) 0.6418(2) 0.0197(7) Uani 1 1 d . . . . .
C61A C 0.6261(3) 0.8000(3) 0.5873(3) 0.0208(9) Uani 1 1 d . . . . .
H61A H 0.609827 0.845636 0.620618 0.025 Uiso 1 1 calc R U . . .
C62A C 0.5503(3) 0.7734(3) 0.5271(3) 0.0215(9) Uani 1 1 d . . . . .
O62A O 0.5133(2) 0.8233(2) 0.4801(2) 0.0289(7) Uani 1 1 d . . . . .
C63A C 0.7025(3) 0.8227(3) 0.5373(3) 0.0219(9) Uani 1 1 d . . . . .
H63A H 0.682634 0.831319 0.478535 0.026 Uiso 1 1 calc R U . . .
O63A O 0.75733(19) 0.75105(19) 0.54698(18) 0.0196(6) Uani 1 1 d . . . . .
C64A C 0.7544(3) 0.8943(3) 0.5720(3) 0.0290(10) Uani 1 1 d . . . . .
H64A H 0.719453 0.941656 0.566104 0.043 Uiso 1 1 calc R U . . .
H64B H 0.772313 0.885466 0.629788 0.043 Uiso 1 1 calc R U . . .
H64C H 0.804009 0.900990 0.541890 0.043 Uiso 1 1 calc R U . . .
N71A N 0.5298(2) 0.6948(2) 0.5269(2) 0.0203(7) Uani 1 1 d . . . . .
H71A H 0.545130 0.665603 0.569629 0.024 Uiso 1 1 calc R U . . .
C71A C 0.4819(3) 0.6595(3) 0.4542(3) 0.0201(8) Uani 1 1 d . . . . .
H71B H 0.456966 0.703826 0.420121 0.024 Uiso 1 1 calc R U . . .
C73A C 0.4064(3) 0.6060(3) 0.4765(3) 0.0215(9) Uani 1 1 d . . . . .
H73A H 0.381886 0.580681 0.424893 0.026 Uiso 1 1 calc R U . . .
C74A C 0.4341(3) 0.5391(3) 0.5375(3) 0.0270(10) Uani 1 1 d . . . . .
H74A H 0.477937 0.507460 0.515504 0.041 Uiso 1 1 calc R U . . .
H74B H 0.456173 0.561898 0.589829 0.041 Uiso 1 1 calc R U . . .
H74C H 0.385478 0.505795 0.545612 0.041 Uiso 1 1 calc R U . . .
C75A C 0.3367(3) 0.6587(3) 0.5078(3) 0.0322(11) Uani 1 1 d . . . . .
H75A H 0.321204 0.699912 0.467697 0.048 Uiso 1 1 calc R U . . .
H75B H 0.287105 0.626598 0.515588 0.048 Uiso 1 1 calc R U . . .
H75C H 0.357800 0.682702 0.559804 0.048 Uiso 1 1 calc R U . . .
C84A C 0.5443(3) 0.6170(3) 0.4035(3) 0.0193(8) Uani 1 1 d . . . . .
N81A N 0.6239(2) 0.6402(2) 0.4013(2) 0.0186(7) Uani 1 1 d . . . . .
C81A C 0.6630(3) 0.5953(3) 0.3438(3) 0.0197(8) Uani 1 1 d . . . . .
C82A C 0.7539(3) 0.6095(3) 0.3277(3) 0.0188(8) Uani 1 1 d . . . . .
O82A O 0.7868(2) 0.57379(19) 0.27246(19) 0.0209(6) Uani 1 1 d . . . . .
C83A C 0.6135(3) 0.5383(3) 0.3024(3) 0.0216(9) Uani 1 1 d . . . . .
H83A H 0.631408 0.504211 0.261835 0.026 Uiso 1 1 calc R U . . .
S83A S 0.51289(6) 0.53909(6) 0.33651(6) 0.0195(2) Uani 1 1 d . . . . .
N11B N 0.3004(2) 0.3552(2) 0.1299(2) 0.0213(7) Uani 1 1 d . . . . .
H11C H 0.270292 0.330392 0.090506 0.026 Uiso 1 1 calc R U . . .
C11B C 0.3904(3) 0.3332(3) 0.1510(3) 0.0208(9) Uani 1 1 d . . . . .
H11D H 0.401126 0.332239 0.211770 0.025 Uiso 1 1 calc R U . . .
C13B C 0.4062(3) 0.2488(3) 0.1189(3) 0.0256(10) Uani 1 1 d . . . . .
H13C H 0.363124 0.212837 0.137323 0.031 Uiso 1 1 calc R U . . .
H13D H 0.399920 0.249365 0.058508 0.031 Uiso 1 1 calc R U . . .
C14B C 0.4947(3) 0.2176(3) 0.1490(3) 0.0216(9) Uani 1 1 d . . . . .
C15B C 0.5610(4) 0.2160(3) 0.0971(3) 0.0300(10) Uani 1 1 d . . . . .
H15B H 0.551022 0.236054 0.043266 0.036 Uiso 1 1 calc R U . . .
C16B C 0.6419(3) 0.1851(3) 0.1237(3) 0.0318(11) Uani 1 1 d . . . . .
H16B H 0.685649 0.184784 0.088444 0.038 Uiso 1 1 calc R U . . .
C17B C 0.6554(3) 0.1552(3) 0.2029(3) 0.0256(9) Uani 1 1 d . . . . .
C18B C 0.5917(3) 0.1570(3) 0.2568(3) 0.0320(11) Uani 1 1 d . . . . .
H18B H 0.602180 0.137175 0.310693 0.038 Uiso 1 1 calc R U . . .
C19B C 0.5120(3) 0.1888(3) 0.2293(3) 0.0305(11) Uani 1 1 d . . . . .
H19B H 0.469286 0.190860 0.265668 0.037 Uiso 1 1 calc R U . . .
CL2B Cl 0.75500(8) 0.11296(8) 0.23631(9) 0.0373(3) Uani 1 1 d . . . . .
C25B C 0.4481(3) 0.3953(3) 0.1187(3) 0.0187(8) Uani 1 1 d . . . . .
N21B N 0.4966(2) 0.4435(2) 0.1625(2) 0.0191(7) Uani 1 1 d . . . . .
C21B C 0.5305(3) 0.5002(3) 0.1041(3) 0.0200(9) Uani 1 1 d . . . . .
H21B H 0.592804 0.505733 0.116500 0.024 Uiso 1 1 calc R U . . .
C22B C 0.4876(3) 0.5826(3) 0.1052(3) 0.0191(8) Uani 1 1 d . . . . .
O22B O 0.5186(2) 0.6384(2) 0.0692(2) 0.0298(7) Uani 1 1 d . . . . .
C23B C 0.5100(3) 0.4615(3) 0.0176(3) 0.0236(9) Uani 1 1 d . . . . .
H23B H 0.486512 0.501382 -0.023008 0.028 Uiso 1 1 calc R U . . .
O23B O 0.4439(2) 0.40197(19) 0.03372(19) 0.0216(6) Uani 1 1 d . . . . .
C24B C 0.5862(3) 0.4189(3) -0.0138(3) 0.0315(11) Uani 1 1 d . . . . .
H24D H 0.629394 0.457373 -0.024443 0.047 Uiso 1 1 calc R U . . .
H24E H 0.609468 0.381369 0.027437 0.047 Uiso 1 1 calc R U . . .
H24F H 0.567872 0.390777 -0.064331 0.047 Uiso 1 1 calc R U . . .
N31B N 0.4137(2) 0.5869(2) 0.1420(2) 0.0204(7) Uani 1 1 d . . . . .
H31C H 0.402944 0.551923 0.178706 0.024 Uiso 1 1 calc R U . . .
C31B C 0.3519(3) 0.6507(3) 0.1197(3) 0.0215(9) Uani 1 1 d . . . . .
H31D H 0.379872 0.687372 0.083343 0.026 Uiso 1 1 calc R U . . .
C33B C 0.3278(3) 0.7009(3) 0.1937(3) 0.0238(9) Uani 1 1 d . . . . .
H33B H 0.287622 0.742426 0.171520 0.029 Uiso 1 1 calc R U . . .
C34B C 0.4084(3) 0.7435(3) 0.2333(3) 0.0279(10) Uani 1 1 d . . . . .
H34D H 0.434832 0.772693 0.191315 0.042 Uiso 1 1 calc R U . . .
H34E H 0.392679 0.779854 0.275375 0.042 Uiso 1 1 calc R U . . .
H34F H 0.448130 0.704500 0.258074 0.042 Uiso 1 1 calc R U . . .
C35B C 0.2832(3) 0.6535(3) 0.2579(3) 0.0288(10) Uani 1 1 d . . . . .
H35D H 0.233153 0.627657 0.231131 0.043 Uiso 1 1 calc R U . . .
H35E H 0.321976 0.613806 0.282875 0.043 Uiso 1 1 calc R U . . .
H35F H 0.266525 0.689161 0.300175 0.043 Uiso 1 1 calc R U . . .
C44B C 0.2764(3) 0.6144(3) 0.0669(3) 0.0204(8) Uani 1 1 d . . . . .
N41B N 0.2815(2) 0.5483(2) 0.0244(2) 0.0189(7) Uani 1 1 d . . . . .
C41B C 0.2053(3) 0.5351(3) -0.0240(3) 0.0197(8) Uani 1 1 d . . . . .
C42B C 0.1941(3) 0.4650(2) -0.0806(3) 0.0179(8) Uani 1 1 d . . . . .
O42B O 0.1258(2) 0.45165(18) -0.1229(2) 0.0224(6) Uani 1 1 d . . . . .
C43B C 0.1432(3) 0.5912(3) -0.0189(3) 0.0215(9) Uani 1 1 d . . . . .
H43B H 0.089412 0.590421 -0.048985 0.026 Uiso 1 1 calc R U . . .
S43B S 0.17844(7) 0.66324(6) 0.05071(7) 0.0232(2) Uani 1 1 d . . . . .
N51B N 0.2641(2) 0.4180(2) -0.0829(2) 0.0184(7) Uani 1 1 d . . . . .
H51C H 0.310115 0.428157 -0.051096 0.022 Uiso 1 1 calc R U . . .
C51B C 0.2613(3) 0.3500(3) -0.1396(3) 0.0183(8) Uani 1 1 d . . . . .
H51D H 0.231297 0.367399 -0.192656 0.022 Uiso 1 1 calc R U . . .
C53B C 0.3517(3) 0.3236(3) -0.1568(3) 0.0189(8) Uani 1 1 d . . . . .
H53B H 0.383790 0.311177 -0.103190 0.023 Uiso 1 1 calc R U . . .
C54B C 0.3471(3) 0.2474(3) -0.2091(3) 0.0236(9) Uani 1 1 d . . . . .
H54D H 0.404088 0.231334 -0.219501 0.035 Uiso 1 1 calc R U . . .
H54E H 0.320680 0.205523 -0.179631 0.035 Uiso 1 1 calc R U . . .
H54F H 0.313585 0.257243 -0.261075 0.035 Uiso 1 1 calc R U . . .
C55B C 0.3992(3) 0.3911(3) -0.1973(3) 0.0232(9) Uani 1 1 d . . . . .
H55C H 0.397866 0.438450 -0.162571 0.028 Uiso 1 1 calc R U . . .
H55D H 0.458925 0.375587 -0.198167 0.028 Uiso 1 1 calc R U . . .
C56B C 0.3642(4) 0.4133(4) -0.2848(4) 0.0431(14) Uani 1 1 d . . . . .
H56D H 0.398011 0.455886 -0.304826 0.065 Uiso 1 1 calc R U . . .
H56E H 0.366817 0.367466 -0.320496 0.065 Uiso 1 1 calc R U . . .
H56F H 0.305612 0.430479 -0.284816 0.065 Uiso 1 1 calc R U . . .
C65B C 0.2093(3) 0.2834(2) -0.1063(3) 0.0165(8) Uani 1 1 d . . . . .
N61B N 0.1361(2) 0.2605(2) -0.1380(2) 0.0186(7) Uani 1 1 d . . . . .
C61B C 0.1057(3) 0.2031(3) -0.0778(3) 0.0191(8) Uani 1 1 d . . . . .
H61B H 0.081320 0.155733 -0.107052 0.023 Uiso 1 1 calc R U . . .
C62B C 0.0395(3) 0.2405(3) -0.0251(3) 0.0198(9) Uani 1 1 d . . . . .
O62B O 0.0097(2) 0.1995(2) 0.0280(2) 0.0278(7) Uani 1 1 d . . . . .
C63B C 0.1880(3) 0.1800(3) -0.0218(3) 0.0179(8) Uani 1 1 d . . . . .
H63B H 0.176108 0.174755 0.036469 0.021 Uiso 1 1 calc R U . . .
O63B O 0.24319(19) 0.24988(18) -0.03353(18) 0.0186(6) Uani 1 1 d . . . . .
C64B C 0.2320(3) 0.1062(3) -0.0511(3) 0.0229(9) Uani 1 1 d . . . . .
H64D H 0.196797 0.060088 -0.043836 0.034 Uiso 1 1 calc R U . . .
H64E H 0.240718 0.111917 -0.108864 0.034 Uiso 1 1 calc R U . . .
H64F H 0.286574 0.099639 -0.019084 0.034 Uiso 1 1 calc R U . . .
N71B N 0.0179(2) 0.3186(2) -0.0395(2) 0.0190(7) Uani 1 1 d . . . . .
H71C H 0.028820 0.341665 -0.084939 0.023 Uiso 1 1 calc R U . . .
C71B C -0.0238(3) 0.3623(3) 0.0234(3) 0.0183(8) Uani 1 1 d . . . . .
H71D H -0.050390 0.322111 0.057006 0.022 Uiso 1 1 calc R U . . .
C73B C -0.0965(3) 0.4195(3) -0.0107(3) 0.0212(9) Uani 1 1 d . . . . .
H73B H -0.118725 0.444707 0.037721 0.025 Uiso 1 1 calc R U . . .
C74B C -0.1710(3) 0.3725(3) -0.0556(3) 0.0262(10) Uani 1 1 d . . . . .
H74D H -0.187994 0.330418 -0.020072 0.039 Uiso 1 1 calc R U . . .
H74E H -0.218715 0.407790 -0.069282 0.039 Uiso 1 1 calc R U . . .
H74F H -0.153048 0.349632 -0.105788 0.039 Uiso 1 1 calc R U . . .
C75B C -0.0671(3) 0.4867(3) -0.0643(3) 0.0245(9) Uani 1 1 d . . . . .
H75D H -0.020446 0.514931 -0.034357 0.037 Uiso 1 1 calc R U . . .
H75E H -0.048364 0.464781 -0.114516 0.037 Uiso 1 1 calc R U . . .
H75F H -0.114032 0.522938 -0.078010 0.037 Uiso 1 1 calc R U . . .
C85B C 0.0449(3) 0.4039(3) 0.0812(3) 0.0196(8) Uani 1 1 d . . . . .
N81B N 0.1254(2) 0.3825(2) 0.0892(2) 0.0195(7) Uani 1 1 d . . . . .
C81B C 0.1705(3) 0.4273(3) 0.1508(3) 0.0210(9) Uani 1 1 d . . . . .
C82B C 0.2641(3) 0.4143(3) 0.1721(3) 0.0211(9) Uani 1 1 d . . . . .
O82B O 0.3056(2) 0.4549(2) 0.2261(2) 0.0253(7) Uani 1 1 d . . . . .
C83B C 0.1239(3) 0.4825(3) 0.1892(3) 0.0242(9) Uani 1 1 d . . . . .
H83B H 0.145885 0.516600 0.231540 0.029 Uiso 1 1 calc R U . . .
S83B S 0.01937(7) 0.48000(7) 0.14796(7) 0.0243(2) 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'
Cl Cl 0.3639 0.7018 '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
N1C C1C C2C 179.6(6) . . ?
C1C C2C H2C1 109.5 . . ?
C1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
C1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
C82A N11A C11A 119.8(4) . . ?
C82A N11A H11A 120.1 . . ?
C11A N11A H11A 120.1 . . ?
N11A C11A C25A 109.6(4) . . ?
N11A C11A C13A 109.6(4) . . ?
C25A C11A C13A 112.6(4) . . ?
N11A C11A H11B 108.3 . . ?
C25A C11A H11B 108.3 . . ?
C13A C11A H11B 108.3 . . ?
C14A C13A C11A 110.8(4) . . ?
C14A C13A H13A 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C14A C13A H13B 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 108.1 . . ?
C15A C14A C19A 118.5(4) . . ?
C15A C14A C13A 120.4(4) . . ?
C19A C14A C13A 121.0(4) . . ?
C16A C15A C14A 121.0(5) . . ?
C16A C15A H15A 119.5 . . ?
C14A C15A H15A 119.5 . . ?
C17A C16A C15A 119.3(5) . . ?
C17A C16A H16A 120.3 . . ?
C15A C16A H16A 120.3 . . ?
C16A C17A C18A 120.8(4) . . ?
C16A C17A CL1A 119.2(4) . . ?
C18A C17A CL1A 119.9(4) . . ?
C19A C18A C17A 119.1(5) . . ?
C19A C18A H18A 120.5 . . ?
C17A C18A H18A 120.5 . . ?
C18A C19A C14A 121.3(4) . . ?
C18A C19A H19A 119.4 . . ?
C14A C19A H19A 119.4 . . ?
N21A C25A O23A 118.1(4) . . ?
N21A C25A C11A 125.6(4) . . ?
O23A C25A C11A 116.1(4) . . ?
C25A N21A C21A 106.3(4) . . ?
N21A C21A C22A 113.0(4) . . ?
N21A C21A C23A 105.0(4) . . ?
C22A C21A C23A 109.2(4) . . ?
N21A C21A H21A 109.9 . . ?
C22A C21A H21A 109.9 . . ?
C23A C21A H21A 109.9 . . ?
O22A C22A N31A 123.7(5) . . ?
O22A C22A C21A 120.0(5) . . ?
N31A C22A C21A 116.1(4) . . ?
O23A C23A C24A 109.5(5) . . ?
O23A C23A C21A 101.8(4) . . ?
C24A C23A C21A 113.5(4) . . ?
O23A C23A H23A 110.6 . . ?
C24A C23A H23A 110.6 . . ?
C21A C23A H23A 110.6 . . ?
C25A O23A C23A 106.1(4) . . ?
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 . . ?
C22A N31A C31A 120.8(4) . . ?
C22A N31A H31A 119.6 . . ?
C31A N31A H31A 119.6 . . ?
N31A C31A C44A 108.8(4) . . ?
N31A C31A C33A 114.7(4) . . ?
C44A C31A C33A 114.9(4) . . ?
N31A C31A H31B 105.9 . . ?
C44A C31A H31B 105.9 . . ?
C33A C31A H31B 105.9 . . ?
C35A C33A C31A 109.1(5) . . ?
C35A C33A C34A 110.4(4) . . ?
C31A C33A C34A 113.6(4) . . ?
C35A C33A H33A 107.9 . . ?
C31A C33A H33A 107.9 . . ?
C34A C33A H33A 107.9 . . ?
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 . . ?
N41A C44A C31A 123.8(4) . . ?
N41A C44A S43A 113.9(3) . . ?
C31A C44A S43A 122.1(3) . . ?
C44A N41A C41A 110.4(4) . . ?
C43A C41A N41A 115.8(4) . . ?
C43A C41A C42A 122.3(4) . . ?
N41A C41A C42A 121.8(4) . . ?
O42A C42A N51A 122.6(4) . . ?
O42A C42A C41A 120.9(4) . . ?
N51A C42A C41A 116.5(4) . . ?
C41A C43A S43A 109.3(3) . . ?
C41A C43A H43A 125.4 . . ?
S43A C43A H43A 125.4 . . ?
C43A S43A C44A 90.6(2) . . ?
C42A N51A C51A 119.8(4) . . ?
C42A N51A H51A 120.1 . . ?
C51A N51A H51A 120.1 . . ?
N51A C51A C65A 109.4(3) . . ?
N51A C51A C53A 112.1(4) . . ?
C65A C51A C53A 114.1(4) . . ?
N51A C51A H51B 106.9 . . ?
C65A C51A H51B 106.9 . . ?
C53A C51A H51B 106.9 . . ?
C54A C53A C55A 112.2(4) . . ?
C54A C53A C51A 108.7(4) . . ?
C55A C53A C51A 109.3(4) . . ?
C54A C53A H53A 108.8 . . ?
C55A C53A H53A 108.8 . . ?
C51A C53A H53A 108.8 . . ?
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 . . ?
C56A C55A C53A 114.8(4) . . ?
C56A C55A H55A 108.6 . . ?
C53A C55A H55A 108.6 . . ?
C56A C55A H55B 108.6 . . ?
C53A C55A H55B 108.6 . . ?
H55A C55A H55B 107.6 . . ?
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 . . ?
N61A C65A O63A 118.8(4) . . ?
N61A C65A C51A 125.4(4) . . ?
O63A C65A C51A 115.7(4) . . ?
C65A N61A C61A 106.0(4) . . ?
N61A C61A C62A 112.0(4) . . ?
N61A C61A C63A 104.1(3) . . ?
C62A C61A C63A 109.3(4) . . ?
N61A C61A H61A 110.4 . . ?
C62A C61A H61A 110.4 . . ?
C63A C61A H61A 110.4 . . ?
O62A C62A N71A 123.9(4) . . ?
O62A C62A C61A 119.0(4) . . ?
N71A C62A C61A 117.1(4) . . ?
O63A C63A C64A 108.4(4) . . ?
O63A C63A C61A 102.4(3) . . ?
C64A C63A C61A 114.2(4) . . ?
O63A C63A H63A 110.5 . . ?
C64A C63A H63A 110.5 . . ?
C61A C63A H63A 110.5 . . ?
C65A O63A C63A 104.8(3) . . ?
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 . . ?
C62A N71A C71A 120.0(4) . . ?
C62A N71A H71A 120.0 . . ?
C71A N71A H71A 120.0 . . ?
N71A C71A C84A 108.6(3) . . ?
N71A C71A C73A 113.0(4) . . ?
C84A C71A C73A 113.6(4) . . ?
N71A C71A H71B 107.1 . . ?
C84A C71A H71B 107.1 . . ?
C73A C71A H71B 107.1 . . ?
C75A C73A C74A 112.2(4) . . ?
C75A C73A C71A 109.2(4) . . ?
C74A C73A C71A 113.4(4) . . ?
C75A C73A H73A 107.2 . . ?
C74A C73A H73A 107.2 . . ?
C71A C73A H73A 107.2 . . ?
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 . . ?
N81A C84A C71A 122.6(4) . . ?
N81A C84A S83A 114.9(3) . . ?
C71A C84A S83A 122.2(3) . . ?
C84A N81A C81A 109.8(4) . . ?
C83A C81A N81A 116.3(4) . . ?
C83A C81A C82A 122.3(4) . . ?
N81A C81A C82A 121.4(4) . . ?
O82A C82A N11A 123.1(4) . . ?
O82A C82A C81A 121.5(4) . . ?
N11A C82A C81A 115.3(4) . . ?
C81A C83A S83A 109.4(3) . . ?
C81A C83A H83A 125.3 . . ?
S83A C83A H83A 125.3 . . ?
C83A S83A C84A 89.5(2) . . ?
C82B N11B C11B 120.4(4) . . ?
C82B N11B H11C 119.8 . . ?
C11B N11B H11C 119.8 . . ?
N11B C11B C25B 110.0(3) . . ?
N11B C11B C13B 109.6(4) . . ?
C25B C11B C13B 113.4(4) . . ?
N11B C11B H11D 107.9 . . ?
C25B C11B H11D 107.9 . . ?
C13B C11B H11D 107.9 . . ?
C14B C13B C11B 112.4(4) . . ?
C14B C13B H13C 109.1 . . ?
C11B C13B H13C 109.1 . . ?
C14B C13B H13D 109.1 . . ?
C11B C13B H13D 109.1 . . ?
H13C C13B H13D 107.9 . . ?
C19B C14B C15B 117.7(4) . . ?
C19B C14B C13B 120.7(4) . . ?
C15B C14B C13B 121.5(4) . . ?
C14B C15B C16B 121.8(5) . . ?
C14B C15B H15B 119.1 . . ?
C16B C15B H15B 119.1 . . ?
C17B C16B C15B 118.5(5) . . ?
C17B C16B H16B 120.8 . . ?
C15B C16B H16B 120.8 . . ?
C16B C17B C18B 121.5(5) . . ?
C16B C17B CL2B 119.3(4) . . ?
C18B C17B CL2B 119.2(4) . . ?
C17B C18B C19B 119.0(4) . . ?
C17B C18B H18B 120.5 . . ?
C19B C18B H18B 120.5 . . ?
C14B C19B C18B 121.5(5) . . ?
C14B C19B H19B 119.3 . . ?
C18B C19B H19B 119.3 . . ?
N21B C25B O23B 118.2(4) . . ?
N21B C25B C11B 126.2(4) . . ?
O23B C25B C11B 115.5(4) . . ?
C25B N21B C21B 106.4(4) . . ?
N21B C21B C22B 112.7(3) . . ?
N21B C21B C23B 104.7(3) . . ?
C22B C21B C23B 109.5(4) . . ?
N21B C21B H21B 109.9 . . ?
C22B C21B H21B 109.9 . . ?
C23B C21B H21B 109.9 . . ?
O22B C22B N31B 124.3(4) . . ?
O22B C22B C21B 119.0(4) . . ?
N31B C22B C21B 116.5(4) . . ?
O23B C23B C24B 109.1(4) . . ?
O23B C23B C21B 102.2(3) . . ?
C24B C23B C21B 113.4(4) . . ?
O23B C23B H23B 110.6 . . ?
C24B C23B H23B 110.6 . . ?
C21B C23B H23B 110.6 . . ?
C25B O23B C23B 105.3(3) . . ?
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 . . ?
C22B N31B C31B 120.3(4) . . ?
C22B N31B H31C 119.8 . . ?
C31B N31B H31C 119.8 . . ?
N31B C31B C44B 108.0(3) . . ?
N31B C31B C33B 114.4(4) . . ?
C44B C31B C33B 114.9(4) . . ?
N31B C31B H31D 106.3 . . ?
C44B C31B H31D 106.3 . . ?
C33B C31B H31D 106.3 . . ?
C35B C33B C34B 111.6(4) . . ?
C35B C33B C31B 114.0(4) . . ?
C34B C33B C31B 109.0(4) . . ?
C35B C33B H33B 107.3 . . ?
C34B C33B H33B 107.3 . . ?
C31B C33B H33B 107.3 . . ?
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 . . ?
N41B C44B C31B 123.4(4) . . ?
N41B C44B S43B 114.6(3) . . ?
C31B C44B S43B 121.8(3) . . ?
C44B N41B C41B 109.9(4) . . ?
C43B C41B N41B 116.0(4) . . ?
C43B C41B C42B 122.6(4) . . ?
N41B C41B C42B 121.3(4) . . ?
O42B C42B N51B 122.8(4) . . ?
O42B C42B C41B 121.9(4) . . ?
N51B C42B C41B 115.3(4) . . ?
C41B C43B S43B 109.9(3) . . ?
C41B C43B H43B 125.1 . . ?
S43B C43B H43B 125.1 . . ?
C43B S43B C44B 89.6(2) . . ?
C42B N51B C51B 119.7(3) . . ?
C42B N51B H51C 120.2 . . ?
C51B N51B H51C 120.2 . . ?
N51B C51B C65B 109.6(3) . . ?
N51B C51B C53B 111.4(3) . . ?
C65B C51B C53B 113.0(4) . . ?
N51B C51B H51D 107.5 . . ?
C65B C51B H51D 107.5 . . ?
C53B C51B H51D 107.5 . . ?
C54B C53B C51B 110.1(3) . . ?
C54B C53B C55B 112.2(4) . . ?
C51B C53B C55B 111.0(4) . . ?
C54B C53B H53B 107.8 . . ?
C51B C53B H53B 107.8 . . ?
C55B C53B H53B 107.8 . . ?
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 . . ?
C56B C55B C53B 115.6(4) . . ?
C56B C55B H55C 108.4 . . ?
C53B C55B H55C 108.4 . . ?
C56B C55B H55D 108.4 . . ?
C53B C55B H55D 108.4 . . ?
H55C C55B H55D 107.4 . . ?
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 . . ?
N61B C65B O63B 119.1(4) . . ?
N61B C65B C51B 125.2(4) . . ?
O63B C65B C51B 115.6(4) . . ?
C65B N61B C61B 105.4(4) . . ?
N61B C61B C62B 112.2(3) . . ?
N61B C61B C63B 104.2(3) . . ?
C62B C61B C63B 110.1(3) . . ?
N61B C61B H61B 110.1 . . ?
C62B C61B H61B 110.1 . . ?
C63B C61B H61B 110.1 . . ?
O62B C62B N71B 123.4(4) . . ?
O62B C62B C61B 118.9(4) . . ?
N71B C62B C61B 117.7(4) . . ?
O63B C63B C64B 108.5(3) . . ?
O63B C63B C61B 101.0(3) . . ?
C64B C63B C61B 113.5(4) . . ?
O63B C63B H63B 111.1 . . ?
C64B C63B H63B 111.1 . . ?
C61B C63B H63B 111.1 . . ?
C65B O63B C63B 104.6(3) . . ?
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 . . ?
C62B N71B C71B 118.9(4) . . ?
C62B N71B H71C 120.6 . . ?
C71B N71B H71C 120.6 . . ?
N71B C71B C85B 108.6(3) . . ?
N71B C71B C73B 115.2(4) . . ?
C85B C71B C73B 112.8(4) . . ?
N71B C71B H71D 106.5 . . ?
C85B C71B H71D 106.5 . . ?
C73B C71B H71D 106.5 . . ?
C75B C73B C74B 111.6(4) . . ?
C75B C73B C71B 114.2(4) . . ?
C74B C73B C71B 110.6(4) . . ?
C75B C73B H73B 106.7 . . ?
C74B C73B H73B 106.7 . . ?
C71B C73B H73B 106.7 . . ?
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 . . ?
N81B C85B C71B 123.6(4) . . ?
N81B C85B S83B 114.6(3) . . ?
C71B C85B S83B 121.6(3) . . ?
C85B N81B C81B 110.1(4) . . ?
C83B C81B N81B 115.9(4) . . ?
C83B C81B C82B 123.4(4) . . ?
N81B C81B C82B 120.7(4) . . ?
O82B C82B N11B 122.4(4) . . ?
O82B C82B C81B 121.5(4) . . ?
N11B C82B C81B 116.1(4) . . ?
C81B C83B S83B 109.9(4) . . ?
C81B C83B H83B 125.1 . . ?
S83B C83B H83B 125.1 . . ?
C83B S83B C85B 89.5(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
N1C C1C 1.143(7) . ?
C1C C2C 1.457(7) . ?
C2C H2C1 0.9600 . ?
C2C H2C2 0.9600 . ?
C2C H2C3 0.9600 . ?
N11A C82A 1.362(6) . ?
N11A C11A 1.448(5) . ?
N11A H11A 0.8600 . ?
C11A C25A 1.509(6) . ?
C11A C13A 1.539(6) . ?
C11A H11B 0.9800 . ?
C13A C14A 1.507(6) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C15A 1.388(7) . ?
C14A C19A 1.394(7) . ?
C15A C16A 1.386(7) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.386(7) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.385(7) . ?
C17A CL1A 1.742(5) . ?
C18A C19A 1.383(7) . ?
C18A H18A 0.9300 . ?
C19A H19A 0.9300 . ?
C25A N21A 1.270(6) . ?
C25A O23A 1.366(6) . ?
N21A C21A 1.471(6) . ?
C21A C22A 1.522(7) . ?
C21A C23A 1.544(7) . ?
C21A H21A 0.9800 . ?
C22A O22A 1.226(6) . ?
C22A N31A 1.345(6) . ?
C23A O23A 1.469(6) . ?
C23A C24A 1.515(8) . ?
C23A H23A 0.9800 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
N31A C31A 1.453(6) . ?
N31A H31A 0.8600 . ?
C31A C44A 1.510(6) . ?
C31A C33A 1.530(7) . ?
C31A H31B 0.9800 . ?
C33A C35A 1.529(7) . ?
C33A C34A 1.535(8) . ?
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 . ?
C44A N41A 1.316(6) . ?
C44A S43A 1.732(5) . ?
N41A C41A 1.385(6) . ?
C41A C43A 1.374(6) . ?
C41A C42A 1.478(6) . ?
C42A O42A 1.233(5) . ?
C42A N51A 1.351(6) . ?
C43A S43A 1.704(5) . ?
C43A H43A 0.9300 . ?
N51A C51A 1.468(6) . ?
N51A H51A 0.8600 . ?
C51A C65A 1.499(6) . ?
C51A C53A 1.537(6) . ?
C51A H51B 0.9800 . ?
C53A C54A 1.528(7) . ?
C53A C55A 1.533(6) . ?
C53A H53A 0.9800 . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
C55A C56A 1.521(6) . ?
C55A H55A 0.9700 . ?
C55A H55B 0.9700 . ?
C56A H56A 0.9600 . ?
C56A H56B 0.9600 . ?
C56A H56C 0.9600 . ?
C65A N61A 1.275(6) . ?
C65A O63A 1.369(5) . ?
N61A C61A 1.476(6) . ?
C61A C62A 1.525(6) . ?
C61A C63A 1.550(6) . ?
C61A H61A 0.9800 . ?
C62A O62A 1.235(6) . ?
C62A N71A 1.350(6) . ?
C63A O63A 1.471(5) . ?
C63A C64A 1.520(6) . ?
C63A H63A 0.9800 . ?
C64A H64A 0.9600 . ?
C64A H64B 0.9600 . ?
C64A H64C 0.9600 . ?
N71A C71A 1.454(5) . ?
N71A H71A 0.8600 . ?
C71A C84A 1.509(6) . ?
C71A C73A 1.549(6) . ?
C71A H71B 0.9800 . ?
C73A C75A 1.523(6) . ?
C73A C74A 1.524(7) . ?
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 . ?
C84A N81A 1.307(6) . ?
C84A S83A 1.731(4) . ?
N81A C81A 1.381(6) . ?
C81A C83A 1.362(6) . ?
C81A C82A 1.487(6) . ?
C82A O82A 1.225(6) . ?
C83A S83A 1.714(5) . ?
C83A H83A 0.9300 . ?
N11B C82B 1.354(6) . ?
N11B C11B 1.462(5) . ?
N11B H11C 0.8600 . ?
C11B C25B 1.500(6) . ?
C11B C13B 1.528(6) . ?
C11B H11D 0.9800 . ?
C13B C14B 1.514(6) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C19B 1.386(7) . ?
C14B C15B 1.393(7) . ?
C15B C16B 1.395(7) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.370(7) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.383(7) . ?
C17B CL2B 1.747(5) . ?
C18B C19B 1.388(7) . ?
C18B H18B 0.9300 . ?
C19B H19B 0.9300 . ?
C25B N21B 1.274(6) . ?
C25B O23B 1.371(5) . ?
N21B C21B 1.470(6) . ?
C21B C22B 1.531(6) . ?
C21B C23B 1.544(6) . ?
C21B H21B 0.9800 . ?
C22B O22B 1.222(6) . ?
C22B N31B 1.349(6) . ?
C23B O23B 1.474(5) . ?
C23B C24B 1.515(7) . ?
C23B H23B 0.9800 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
N31B C31B 1.459(5) . ?
N31B H31C 0.8600 . ?
C31B C44B 1.515(6) . ?
C31B C33B 1.535(6) . ?
C31B H31D 0.9800 . ?
C33B C35B 1.524(7) . ?
C33B C34B 1.531(6) . ?
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 . ?
C44B N41B 1.305(6) . ?
C44B S43B 1.732(5) . ?
N41B C41B 1.379(6) . ?
C41B C43B 1.357(6) . ?
C41B C42B 1.484(6) . ?
C42B O42B 1.231(5) . ?
C42B N51B 1.349(6) . ?
C43B S43B 1.701(5) . ?
C43B H43B 0.9300 . ?
N51B C51B 1.456(5) . ?
N51B H51C 0.8600 . ?
C51B C65B 1.506(6) . ?
C51B C53B 1.530(6) . ?
C51B H51D 0.9800 . ?
C53B C54B 1.525(6) . ?
C53B C55B 1.530(6) . ?
C53B H53B 0.9800 . ?
C54B H54D 0.9600 . ?
C54B H54E 0.9600 . ?
C54B H54F 0.9600 . ?
C55B C56B 1.511(7) . ?
C55B H55C 0.9700 . ?
C55B H55D 0.9700 . ?
C56B H56D 0.9600 . ?
C56B H56E 0.9600 . ?
C56B H56F 0.9600 . ?
C65B N61B 1.268(6) . ?
C65B O63B 1.362(5) . ?
N61B C61B 1.473(6) . ?
C61B C62B 1.533(6) . ?
C61B C63B 1.548(6) . ?
C61B H61B 0.9800 . ?
C62B O62B 1.223(6) . ?
C62B N71B 1.362(6) . ?
C63B O63B 1.473(5) . ?
C63B C64B 1.509(6) . ?
C63B H63B 0.9800 . ?
C64B H64D 0.9600 . ?
C64B H64E 0.9600 . ?
C64B H64F 0.9600 . ?
N71B C71B 1.453(5) . ?
N71B H71C 0.8600 . ?
C71B C85B 1.523(6) . ?
C71B C73B 1.544(6) . ?
C71B H71D 0.9800 . ?
C73B C75B 1.514(6) . ?
C73B C74B 1.529(6) . ?
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 . ?
C85B N81B 1.303(6) . ?
C85B S83B 1.737(4) . ?
N81B C81B 1.382(6) . ?
C81B C83B 1.359(7) . ?
C81B C82B 1.486(6) . ?
C82B O82B 1.237(5) . ?
C83B S83B 1.705(5) . ?
C83B H83B 0.9300 . ?
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
C82A N11A C11A C25A -74.7(5) . . . . ?
C82A N11A C11A C13A 161.2(4) . . . . ?
N11A C11A C13A C14A -173.9(4) . . . . ?
C25A C11A C13A C14A 63.8(5) . . . . ?
C11A C13A C14A C15A 78.6(6) . . . . ?
C11A C13A C14A C19A -99.0(5) . . . . ?
C19A C14A C15A C16A 0.3(8) . . . . ?
C13A C14A C15A C16A -177.2(5) . . . . ?
C14A C15A C16A C17A 0.4(8) . . . . ?
C15A C16A C17A C18A -0.9(8) . . . . ?
C15A C16A C17A CL1A -179.8(4) . . . . ?
C16A C17A C18A C19A 0.6(7) . . . . ?
CL1A C17A C18A C19A 179.5(4) . . . . ?
C17A C18A C19A C14A 0.2(7) . . . . ?
C15A C14A C19A C18A -0.6(7) . . . . ?
C13A C14A C19A C18A 177.0(4) . . . . ?
N11A C11A C25A N21A 113.4(5) . . . . ?
C13A C11A C25A N21A -124.4(5) . . . . ?
N11A C11A C25A O23A -62.5(5) . . . . ?
C13A C11A C25A O23A 59.8(5) . . . . ?
O23A C25A N21A C21A 5.4(5) . . . . ?
C11A C25A N21A C21A -170.3(4) . . . . ?
C25A N21A C21A C22A 105.2(5) . . . . ?
C25A N21A C21A C23A -13.7(5) . . . . ?
N21A C21A C22A O22A 170.9(4) . . . . ?
C23A C21A C22A O22A -72.7(6) . . . . ?
N21A C21A C22A N31A -13.3(6) . . . . ?
C23A C21A C22A N31A 103.1(5) . . . . ?
N21A C21A C23A O23A 16.3(5) . . . . ?
C22A C21A C23A O23A -105.1(4) . . . . ?
N21A C21A C23A C24A -101.3(5) . . . . ?
C22A C21A C23A C24A 137.4(5) . . . . ?
N21A C25A O23A C23A 5.9(5) . . . . ?
C11A C25A O23A C23A -178.0(4) . . . . ?
C24A C23A O23A C25A 107.0(5) . . . . ?
C21A C23A O23A C25A -13.4(5) . . . . ?
O22A C22A N31A C31A 19.3(7) . . . . ?
C21A C22A N31A C31A -156.3(4) . . . . ?
C22A N31A C31A C44A 104.9(5) . . . . ?
C22A N31A C31A C33A -124.8(5) . . . . ?
N31A C31A C33A C35A 64.7(5) . . . . ?
C44A C31A C33A C35A -168.1(4) . . . . ?
N31A C31A C33A C34A -58.9(6) . . . . ?
C44A C31A C33A C34A 68.3(5) . . . . ?
N31A C31A C44A N41A -22.6(6) . . . . ?
C33A C31A C44A N41A -152.8(4) . . . . ?
N31A C31A C44A S43A 163.2(3) . . . . ?
C33A C31A C44A S43A 33.0(5) . . . . ?
C31A C44A N41A C41A -173.9(4) . . . . ?
S43A C44A N41A C41A 0.7(5) . . . . ?
C44A N41A C41A C43A 0.1(5) . . . . ?
C44A N41A C41A C42A -179.4(4) . . . . ?
C43A C41A C42A O42A -4.9(7) . . . . ?
N41A C41A C42A O42A 174.4(4) . . . . ?
C43A C41A C42A N51A 173.4(4) . . . . ?
N41A C41A C42A N51A -7.2(6) . . . . ?
N41A C41A C43A S43A -0.8(5) . . . . ?
C42A C41A C43A S43A 178.6(3) . . . . ?
C41A C43A S43A C44A 0.9(4) . . . . ?
N41A C44A S43A C43A -1.0(4) . . . . ?
C31A C44A S43A C43A 173.7(4) . . . . ?
O42A C42A N51A C51A 5.7(6) . . . . ?
C41A C42A N51A C51A -172.7(4) . . . . ?
C42A N51A C51A C65A -76.8(5) . . . . ?
C42A N51A C51A C53A 155.6(4) . . . . ?
N51A C51A C53A C54A 176.8(4) . . . . ?
C65A C51A C53A C54A 51.7(5) . . . . ?
N51A C51A C53A C55A -60.4(5) . . . . ?
C65A C51A C53A C55A 174.5(4) . . . . ?
C54A C53A C55A C56A -58.3(6) . . . . ?
C51A C53A C55A C56A -179.0(4) . . . . ?
N51A C51A C65A N61A 116.7(5) . . . . ?
C53A C51A C65A N61A -116.9(5) . . . . ?
N51A C51A C65A O63A -61.0(5) . . . . ?
C53A C51A C65A O63A 65.5(5) . . . . ?
O63A C65A N61A C61A 5.3(5) . . . . ?
C51A C65A N61A C61A -172.2(4) . . . . ?
C65A N61A C61A C62A 102.6(4) . . . . ?
C65A N61A C61A C63A -15.4(4) . . . . ?
N61A C61A C62A O62A 177.0(4) . . . . ?
C63A C61A C62A O62A -68.2(5) . . . . ?
N61A C61A C62A N71A -5.4(6) . . . . ?
C63A C61A C62A N71A 109.4(4) . . . . ?
N61A C61A C63A O63A 19.2(4) . . . . ?
C62A C61A C63A O63A -100.5(4) . . . . ?
N61A C61A C63A C64A -97.8(4) . . . . ?
C62A C61A C63A C64A 142.5(4) . . . . ?
N61A C65A O63A C63A 7.9(5) . . . . ?
C51A C65A O63A C63A -174.3(3) . . . . ?
C64A C63A O63A C65A 104.8(4) . . . . ?
C61A C63A O63A C65A -16.3(4) . . . . ?
O62A C62A N71A C71A 19.9(7) . . . . ?
C61A C62A N71A C71A -157.6(4) . . . . ?
C62A N71A C71A C84A 99.5(5) . . . . ?
C62A N71A C71A C73A -133.6(4) . . . . ?
N71A C71A C73A C75A 69.9(5) . . . . ?
C84A C71A C73A C75A -165.9(4) . . . . ?
N71A C71A C73A C74A -56.0(5) . . . . ?
C84A C71A C73A C74A 68.2(5) . . . . ?
N71A C71A C84A N81A -30.3(6) . . . . ?
C73A C71A C84A N81A -156.9(4) . . . . ?
N71A C71A C84A S83A 155.7(3) . . . . ?
C73A C71A C84A S83A 29.1(5) . . . . ?
C71A C84A N81A C81A -174.0(4) . . . . ?
S83A C84A N81A C81A 0.4(5) . . . . ?
C84A N81A C81A C83A 0.1(5) . . . . ?
C84A N81A C81A C82A 179.4(4) . . . . ?
C11A N11A C82A O82A 4.6(6) . . . . ?
C11A N11A C82A C81A -173.7(4) . . . . ?
C83A C81A C82A O82A 4.8(6) . . . . ?
N81A C81A C82A O82A -174.5(4) . . . . ?
C83A C81A C82A N11A -176.8(4) . . . . ?
N81A C81A C82A N11A 3.9(6) . . . . ?
N81A C81A C83A S83A -0.5(5) . . . . ?
C82A C81A C83A S83A -179.9(3) . . . . ?
C81A C83A S83A C84A 0.6(3) . . . . ?
N81A C84A S83A C83A -0.6(4) . . . . ?
C71A C84A S83A C83A 173.9(4) . . . . ?
C82B N11B C11B C25B -75.1(5) . . . . ?
C82B N11B C11B C13B 159.6(4) . . . . ?
N11B C11B C13B C14B -171.9(4) . . . . ?
C25B C11B C13B C14B 64.7(5) . . . . ?
C11B C13B C14B C19B 77.8(6) . . . . ?
C11B C13B C14B C15B -102.9(5) . . . . ?
C19B C14B C15B C16B 1.3(8) . . . . ?
C13B C14B C15B C16B -178.0(5) . . . . ?
C14B C15B C16B C17B 0.5(8) . . . . ?
C15B C16B C17B C18B -1.6(8) . . . . ?
C15B C16B C17B CL2B 177.7(4) . . . . ?
C16B C17B C18B C19B 1.0(8) . . . . ?
CL2B C17B C18B C19B -178.4(4) . . . . ?
C15B C14B C19B C18B -2.0(8) . . . . ?
C13B C14B C19B C18B 177.3(5) . . . . ?
C17B C18B C19B C14B 0.9(8) . . . . ?
N11B C11B C25B N21B 111.4(5) . . . . ?
C13B C11B C25B N21B -125.4(5) . . . . ?
N11B C11B C25B O23B -65.3(5) . . . . ?
C13B C11B C25B O23B 57.9(5) . . . . ?
O23B C25B N21B C21B 4.8(5) . . . . ?
C11B C25B N21B C21B -171.8(4) . . . . ?
C25B N21B C21B C22B 104.9(4) . . . . ?
C25B N21B C21B C23B -14.0(4) . . . . ?
N21B C21B C22B O22B 169.0(4) . . . . ?
C23B C21B C22B O22B -74.8(5) . . . . ?
N21B C21B C22B N31B -15.3(5) . . . . ?
C23B C21B C22B N31B 100.8(4) . . . . ?
N21B C21B C23B O23B 17.4(4) . . . . ?
C22B C21B C23B O23B -103.7(4) . . . . ?
N21B C21B C23B C24B -99.9(4) . . . . ?
C22B C21B C23B C24B 139.0(4) . . . . ?
N21B C25B O23B C23B 7.1(5) . . . . ?
C11B C25B O23B C23B -175.9(4) . . . . ?
C24B C23B O23B C25B 105.6(4) . . . . ?
C21B C23B O23B C25B -14.7(4) . . . . ?
O22B C22B N31B C31B 19.1(6) . . . . ?
C21B C22B N31B C31B -156.3(4) . . . . ?
C22B N31B C31B C44B 106.2(4) . . . . ?
C22B N31B C31B C33B -124.5(4) . . . . ?
N31B C31B C33B C35B -62.9(5) . . . . ?
C44B C31B C33B C35B 62.9(5) . . . . ?
N31B C31B C33B C34B 62.5(5) . . . . ?
C44B C31B C33B C34B -171.7(4) . . . . ?
N31B C31B C44B N41B -23.3(6) . . . . ?
C33B C31B C44B N41B -152.3(4) . . . . ?
N31B C31B C44B S43B 162.9(3) . . . . ?
C33B C31B C44B S43B 33.9(5) . . . . ?
C31B C44B N41B C41B -173.7(4) . . . . ?
S43B C44B N41B C41B 0.5(5) . . . . ?
C44B N41B C41B C43B 0.7(6) . . . . ?
C44B N41B C41B C42B 178.3(4) . . . . ?
C43B C41B C42B O42B -4.0(7) . . . . ?
N41B C41B C42B O42B 178.5(4) . . . . ?
C43B C41B C42B N51B 175.2(4) . . . . ?
N41B C41B C42B N51B -2.2(6) . . . . ?
N41B C41B C43B S43B -1.5(5) . . . . ?
C42B C41B C43B S43B -179.1(3) . . . . ?
C41B C43B S43B C44B 1.4(4) . . . . ?
N41B C44B S43B C43B -1.2(4) . . . . ?
C31B C44B S43B C43B 173.2(4) . . . . ?
O42B C42B N51B C51B 2.4(6) . . . . ?
C41B C42B N51B C51B -176.9(4) . . . . ?
C42B N51B C51B C65B -74.9(5) . . . . ?
C42B N51B C51B C53B 159.2(4) . . . . ?
N51B C51B C53B C54B 174.3(4) . . . . ?
C65B C51B C53B C54B 50.3(5) . . . . ?
N51B C51B C53B C55B -60.8(5) . . . . ?
C65B C51B C53B C55B 175.2(3) . . . . ?
C54B C53B C55B C56B 55.7(6) . . . . ?
C51B C53B C55B C56B -68.0(5) . . . . ?
N51B C51B C65B N61B 110.4(5) . . . . ?
C53B C51B C65B N61B -124.7(4) . . . . ?
N51B C51B C65B O63B -65.5(4) . . . . ?
C53B C51B C65B O63B 59.4(5) . . . . ?
O63B C65B N61B C61B 3.8(5) . . . . ?
C51B C65B N61B C61B -172.0(4) . . . . ?
C65B N61B C61B C62B 101.9(4) . . . . ?
C65B N61B C61B C63B -17.2(4) . . . . ?
N61B C61B C62B O62B -179.2(4) . . . . ?
C63B C61B C62B O62B -63.7(5) . . . . ?
N61B C61B C62B N71B -0.1(5) . . . . ?
C63B C61B C62B N71B 115.4(4) . . . . ?
N61B C61B C63B O63B 23.2(4) . . . . ?
C62B C61B C63B O63B -97.3(4) . . . . ?
N61B C61B C63B C64B -92.7(4) . . . . ?
C62B C61B C63B C64B 146.8(4) . . . . ?
N61B C65B O63B C63B 12.2(5) . . . . ?
C51B C65B O63B C63B -171.7(3) . . . . ?
C64B C63B O63B C65B 98.7(4) . . . . ?
C61B C63B O63B C65B -20.9(4) . . . . ?
O62B C62B N71B C71B 16.8(6) . . . . ?
C61B C62B N71B C71B -162.2(4) . . . . ?
C62B N71B C71B C85B 92.1(4) . . . . ?
C62B N71B C71B C73B -140.3(4) . . . . ?
N71B C71B C73B C75B -62.5(5) . . . . ?
C85B C71B C73B C75B 63.0(5) . . . . ?
N71B C71B C73B C74B 64.3(5) . . . . ?
C85B C71B C73B C74B -170.1(4) . . . . ?
N71B C71B C85B N81B -20.5(6) . . . . ?
C73B C71B C85B N81B -149.5(4) . . . . ?
N71B C71B C85B S83B 164.5(3) . . . . ?
C73B C71B C85B S83B 35.5(5) . . . . ?
C71B C85B N81B C81B -175.2(4) . . . . ?
S83B C85B N81B C81B 0.1(5) . . . . ?
C85B N81B C81B C83B -0.1(5) . . . . ?
C85B N81B C81B C82B -179.9(4) . . . . ?
C11B N11B C82B O82B 4.1(7) . . . . ?
C11B N11B C82B C81B -174.9(4) . . . . ?
C83B C81B C82B O82B -1.0(7) . . . . ?
N81B C81B C82B O82B 178.7(4) . . . . ?
C83B C81B C82B N11B 178.0(4) . . . . ?
N81B C81B C82B N11B -2.3(6) . . . . ?
N81B C81B C83B S83B 0.0(5) . . . . ?
C82B C81B C83B S83B 179.8(3) . . . . ?
C81B C83B S83B C85B 0.1(4) . . . . ?
N81B C85B S83B C83B -0.1(4) . . . . ?
C71B C85B S83B C83B 175.3(4) . . . . ?
