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#$Date: 2024-07-05 19:04:12 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293020 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715977.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_7715977
loop_
_publ_author_name
'Zender, Elena'
'Valverde, Danillo'
'Neubaur, Robert'
'Karger, Sebastian'
'Virovets, Alexander'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Olivier, Yoann'
'Wagner, Matthias'
_publ_section_title
;
 Borylation and rearrangement reactions of azasilaanthracenes to afford
 B,N-doped nanographenes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9294
_journal_page_last               9300
_journal_paper_doi               10.1039/d4dt01166j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '(C42 H27 B2 N3), 0.25(C7 H8)'
_chemical_formula_sum            'C43.75 H29 B2 N3'
_chemical_formula_weight         618.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-06 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                93.335(5)
_cell_angle_beta                 104.594(5)
_cell_angle_gamma                95.069(5)
_cell_formula_units_Z            4
_cell_length_a                   13.4369(8)
_cell_length_b                   15.3305(9)
_cell_length_c                   16.2651(10)
_cell_measurement_reflns_used    4689
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.9740
_cell_measurement_theta_min      2.6520
_cell_volume                     3218.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_publication_material  'IUCr PublCIF online service'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26853
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_min         2.505
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       'rhombic prism'
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         13478
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0563
_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)+(0.0551P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9200
_reflns_number_total             13478
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01166j3.cif
_cod_data_source_block           wa3431
_cod_depositor_comments
'Adding full bibliography for 7715973--7715981.cif.'
_cod_database_code               7715977
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.17447(11) -0.17068(10) 0.15781(10) 0.0233(3) Uani 1 1 d . . . . .
N2A N 0.15369(12) 0.01494(10) -0.07562(10) 0.0249(3) Uani 1 1 d . . . . .
N3A N 0.45000(12) 0.05911(10) 0.16789(10) 0.0269(4) Uani 1 1 d . . . . .
C11A C 0.19756(14) -0.16937(12) 0.24855(12) 0.0240(4) Uani 1 1 d . . . . .
C12A C 0.29296(14) -0.12807(12) 0.29979(12) 0.0250(4) Uani 1 1 d . . . . .
C13A C 0.30984(17) -0.13054(14) 0.38877(13) 0.0345(5) Uani 1 1 d . . . . .
H13A H 0.373248 -0.103307 0.424956 0.041 Uiso 1 1 calc R U . . .
C14A C 0.23759(19) -0.17107(15) 0.42516(15) 0.0424(5) Uani 1 1 d . . . . .
H14A H 0.252696 -0.174341 0.485119 0.051 Uiso 1 1 calc R U . . .
C15A C 0.14277(18) -0.20693(14) 0.37320(14) 0.0369(5) Uani 1 1 d . . . . .
H15A H 0.091548 -0.232682 0.397999 0.044 Uiso 1 1 calc R U . . .
C16A C 0.12214(16) -0.20564(12) 0.28646(13) 0.0296(4) Uani 1 1 d . . . . .
H16A H 0.056318 -0.229448 0.251675 0.036 Uiso 1 1 calc R U . . .
C21A C 0.10298(13) -0.23923(12) 0.10597(12) 0.0233(4) Uani 1 1 d . . . . .
C22A C 0.04419(14) -0.22404(12) 0.02426(12) 0.0244(4) Uani 1 1 d . . . . .
C23A C -0.02225(14) -0.29623(12) -0.02410(13) 0.0287(4) Uani 1 1 d . . . . .
H23A H -0.061118 -0.288372 -0.080162 0.034 Uiso 1 1 calc R U . . .
C24A C -0.03261(15) -0.37682(13) 0.00681(14) 0.0316(5) Uani 1 1 d . . . . .
H24A H -0.080225 -0.423009 -0.026294 0.038 Uiso 1 1 calc R U . . .
C25A C 0.02738(15) -0.39017(13) 0.08716(13) 0.0310(5) Uani 1 1 d . . . . .
H25A H 0.020967 -0.446041 0.108820 0.037 Uiso 1 1 calc R U . . .
C26A C 0.09608(15) -0.32335(12) 0.13582(13) 0.0274(4) Uani 1 1 d . . . . .
H26A H 0.138859 -0.334059 0.189599 0.033 Uiso 1 1 calc R U . . .
C31A C 0.21835(13) -0.10282(11) 0.11918(12) 0.0224(4) Uani 1 1 d . . . . .
C32A C 0.16524(14) -0.08297(11) 0.03728(12) 0.0233(4) Uani 1 1 d . . . . .
C33A C 0.20802(14) -0.01047(12) 0.00236(12) 0.0235(4) Uani 1 1 d . . . . .
C34A C 0.30360(14) 0.03607(12) 0.04514(12) 0.0257(4) Uani 1 1 d . . . . .
H34A H 0.332662 0.082989 0.019989 0.031 Uiso 1 1 calc R U . . .
C35A C 0.35544(14) 0.01245(12) 0.12523(12) 0.0249(4) Uani 1 1 d . . . . .
C36A C 0.31321(13) -0.05561(12) 0.16583(12) 0.0231(4) Uani 1 1 d . . . . .
C41A C 0.00325(14) -0.09384(12) -0.08889(12) 0.0250(4) Uani 1 1 d . . . . .
C42A C 0.05242(14) -0.02106(12) -0.11885(12) 0.0240(4) Uani 1 1 d . . . . .
C43A C 0.00063(15) 0.01523(13) -0.19342(13) 0.0294(4) Uani 1 1 d . . . . .
H43A H 0.034295 0.062939 -0.214286 0.035 Uiso 1 1 calc R U . . .
C44A C -0.09888(16) -0.01837(13) -0.23620(14) 0.0334(5) Uani 1 1 d . . . . .
H44A H -0.132667 0.006022 -0.286866 0.040 Uiso 1 1 calc R U . . .
C45A C -0.15035(15) -0.08713(13) -0.20647(13) 0.0326(5) Uani 1 1 d . . . . .
H45A H -0.219311 -0.109075 -0.235765 0.039 Uiso 1 1 calc R U . . .
C46A C -0.09995(15) -0.12320(13) -0.13375(13) 0.0303(4) Uani 1 1 d . . . . .
H46A H -0.135959 -0.169554 -0.112988 0.036 Uiso 1 1 calc R U . . .
C51A C 0.47407(14) -0.02662(13) 0.29357(12) 0.0280(4) Uani 1 1 d . . . . .
C52A C 0.51064(14) 0.03866(13) 0.24707(12) 0.0273(4) Uani 1 1 d . . . . .
C53A C 0.61045(15) 0.08410(14) 0.27958(13) 0.0328(5) Uani 1 1 d . . . . .
H53A H 0.634150 0.128884 0.248924 0.039 Uiso 1 1 calc R U . . .
C54A C 0.67310(16) 0.06416(16) 0.35470(14) 0.0397(5) Uani 1 1 d . . . . .
H54A H 0.740090 0.095116 0.375555 0.048 Uiso 1 1 calc R U . . .
C55A C 0.64016(17) -0.00100(16) 0.40126(15) 0.0411(5) Uani 1 1 d . . . . .
H55A H 0.684141 -0.014777 0.453368 0.049 Uiso 1 1 calc R U . . .
C56A C 0.54269(16) -0.04497(15) 0.37026(14) 0.0358(5) Uani 1 1 d . . . . .
H56A H 0.520651 -0.089623 0.401869 0.043 Uiso 1 1 calc R U . . .
C61A C 0.20210(14) 0.08586(12) -0.11172(12) 0.0261(4) Uani 1 1 d . . . . .
C62A C 0.18556(16) 0.17171(13) -0.09284(14) 0.0341(5) Uani 1 1 d . . . . .
H62A H 0.140734 0.183996 -0.057857 0.041 Uiso 1 1 calc R U . . .
C63A C 0.23485(19) 0.23968(14) -0.12534(16) 0.0446(6) Uani 1 1 d . . . . .
H63A H 0.222998 0.298656 -0.113171 0.053 Uiso 1 1 calc R U . . .
C64A C 0.3009(2) 0.22212(17) -0.17517(17) 0.0503(6) Uani 1 1 d . . . . .
H64A H 0.335495 0.268997 -0.196421 0.060 Uiso 1 1 calc R U . . .
C65A C 0.3168(2) 0.13661(17) -0.19417(16) 0.0490(6) Uani 1 1 d . . . . .
H65A H 0.361797 0.124526 -0.229103 0.059 Uiso 1 1 calc R U . . .
C66A C 0.26747(17) 0.06810(14) -0.16246(14) 0.0365(5) Uani 1 1 d . . . . .
H66A H 0.278543 0.009128 -0.175583 0.044 Uiso 1 1 calc R U . . .
C71A C 0.48594(15) 0.13363(13) 0.12916(13) 0.0294(4) Uani 1 1 d . . . . .
C72A C 0.46298(17) 0.21682(14) 0.15231(15) 0.0398(5) Uani 1 1 d . . . . .
H72A H 0.424719 0.224094 0.193567 0.048 Uiso 1 1 calc R U . . .
C73A C 0.4960(2) 0.28872(16) 0.11512(18) 0.0509(6) Uani 1 1 d . . . . .
H73A H 0.481696 0.345692 0.131891 0.061 Uiso 1 1 calc R U . . .
C74A C 0.5494(2) 0.27853(17) 0.05400(17) 0.0530(7) Uani 1 1 d . . . . .
H74A H 0.570852 0.328157 0.027903 0.064 Uiso 1 1 calc R U . . .
C75A C 0.57187(19) 0.19582(18) 0.03061(15) 0.0502(6) Uani 1 1 d . . . . .
H75A H 0.608468 0.188749 -0.011850 0.060 Uiso 1 1 calc R U . . .
C76A C 0.54134(16) 0.12329(15) 0.06868(14) 0.0369(5) Uani 1 1 d . . . . .
H76A H 0.558272 0.066766 0.053429 0.044 Uiso 1 1 calc R U . . .
B1A B 0.06502(16) -0.13443(14) -0.01028(14) 0.0243(4) Uani 1 1 d . . . . .
B2A B 0.36417(16) -0.07310(14) 0.25597(14) 0.0249(5) Uani 1 1 d . . . . .
N1B N 0.77793(11) 0.40130(10) 0.27587(10) 0.0238(3) Uani 1 1 d . . . . .
N2B N 0.58371(12) 0.61376(10) 0.38107(10) 0.0257(4) Uani 1 1 d . . . . .
N3B N 0.84848(12) 0.48176(10) 0.57856(10) 0.0269(4) Uani 1 1 d . . . . .
C11B C 0.82456(14) 0.32133(12) 0.28907(13) 0.0266(4) Uani 1 1 d . . . . .
C12B C 0.88824(14) 0.30717(12) 0.36951(13) 0.0266(4) Uani 1 1 d . . . . .
C13B C 0.93031(15) 0.22568(13) 0.37663(15) 0.0340(5) Uani 1 1 d . . . . .
H13B H 0.972594 0.213628 0.430142 0.041 Uiso 1 1 calc R U . . .
C14B C 0.91208(16) 0.16327(13) 0.30872(16) 0.0385(5) Uani 1 1 d . . . . .
H14B H 0.944007 0.110314 0.314919 0.046 Uiso 1 1 calc R U . . .
C15B C 0.84668(16) 0.17824(13) 0.23105(15) 0.0362(5) Uani 1 1 d . . . . .
H15B H 0.833064 0.134918 0.184295 0.043 Uiso 1 1 calc R U . . .
C16B C 0.80143(14) 0.25554(13) 0.22142(14) 0.0298(4) Uani 1 1 d . . . . .
H16B H 0.754497 0.264279 0.168879 0.036 Uiso 1 1 calc R U . . .
C21B C 0.75768(14) 0.43437(12) 0.19381(12) 0.0241(4) Uani 1 1 d . . . . .
C22B C 0.67970(14) 0.49063(12) 0.16897(12) 0.0235(4) Uani 1 1 d . . . . .
C23B C 0.66868(15) 0.52400(13) 0.08807(12) 0.0279(4) Uani 1 1 d . . . . .
H23B H 0.617336 0.562573 0.069949 0.033 Uiso 1 1 calc R U . . .
C24B C 0.72914(15) 0.50288(13) 0.03485(13) 0.0314(4) Uani 1 1 d . . . . .
H24B H 0.718456 0.525341 -0.019557 0.038 Uiso 1 1 calc R U . . .
C25B C 0.80633(15) 0.44812(13) 0.06155(13) 0.0312(5) Uani 1 1 d . . . . .
H25B H 0.848720 0.433440 0.025157 0.037 Uiso 1 1 calc R U . . .
C26B C 0.82181(14) 0.41513(13) 0.13996(13) 0.0285(4) Uani 1 1 d . . . . .
H26B H 0.875988 0.379160 0.158053 0.034 Uiso 1 1 calc R U . . .
C31B C 0.75593(14) 0.44905(12) 0.34432(12) 0.0229(4) Uani 1 1 d . . . . .
C32B C 0.67950(13) 0.50808(11) 0.32613(12) 0.0223(4) Uani 1 1 d . . . . .
C33B C 0.65877(13) 0.55468(12) 0.39705(12) 0.0236(4) Uani 1 1 d . . . . .
C34B C 0.71279(14) 0.54527(12) 0.48059(12) 0.0249(4) Uani 1 1 d . . . . .
H34B H 0.697032 0.576857 0.526882 0.030 Uiso 1 1 calc R U . . .
C35B C 0.79074(14) 0.48863(12) 0.49564(12) 0.0247(4) Uani 1 1 d . . . . .
C36B C 0.81227(14) 0.43719(12) 0.42781(12) 0.0234(4) Uani 1 1 d . . . . .
C41B C 0.53521(14) 0.57973(12) 0.22544(12) 0.0244(4) Uani 1 1 d . . . . .
C42B C 0.52232(14) 0.62598(12) 0.29980(12) 0.0244(4) Uani 1 1 d . . . . .
C43B C 0.44733(15) 0.68581(13) 0.29151(13) 0.0304(4) Uani 1 1 d . . . . .
H43B H 0.441004 0.719572 0.340444 0.036 Uiso 1 1 calc R U . . .
C44B C 0.38315(16) 0.69551(14) 0.21270(14) 0.0350(5) Uani 1 1 d . . . . .
H44B H 0.333748 0.736850 0.207997 0.042 Uiso 1 1 calc R U . . .
C45B C 0.38891(15) 0.64641(14) 0.14010(13) 0.0328(5) Uani 1 1 d . . . . .
H45B H 0.341663 0.651245 0.086621 0.039 Uiso 1 1 calc R U . . .
C46B C 0.46499(14) 0.59032(13) 0.14740(13) 0.0276(4) Uani 1 1 d . . . . .
H46B H 0.470113 0.557457 0.097557 0.033 Uiso 1 1 calc R U . . .
C51B C 0.96521(14) 0.38368(12) 0.53598(13) 0.0274(4) Uani 1 1 d . . . . .
C52B C 0.93523(14) 0.43396(12) 0.59963(13) 0.0265(4) Uani 1 1 d . . . . .
C53B C 0.99128(16) 0.43666(13) 0.68578(14) 0.0327(5) Uani 1 1 d . . . . .
H53B H 0.969713 0.469652 0.728227 0.039 Uiso 1 1 calc R U . . .
C54B C 1.07702(16) 0.39180(14) 0.70873(15) 0.0359(5) Uani 1 1 d . . . . .
H54B H 1.112977 0.392640 0.767148 0.043 Uiso 1 1 calc R U . . .
C55B C 1.11178(16) 0.34500(14) 0.64694(15) 0.0370(5) Uani 1 1 d . . . . .
H55B H 1.172354 0.315714 0.662697 0.044 Uiso 1 1 calc R U . . .
C56B C 1.05673(15) 0.34204(13) 0.56282(14) 0.0309(4) Uani 1 1 d . . . . .
H56B H 1.081125 0.310761 0.520990 0.037 Uiso 1 1 calc R U . . .
C61B C 0.56543(15) 0.66340(13) 0.45352(12) 0.0279(4) Uani 1 1 d . . . . .
C62B C 0.48983(17) 0.62945(16) 0.49149(15) 0.0411(5) Uani 1 1 d . . . . .
H62B H 0.452817 0.573340 0.471673 0.049 Uiso 1 1 calc R U . . .
C63B C 0.4693(2) 0.6784(2) 0.55830(17) 0.0589(8) Uani 1 1 d . . . . .
H63B H 0.418320 0.655626 0.584848 0.071 Uiso 1 1 calc R U . . .
C64B C 0.5226(2) 0.7599(2) 0.58647(16) 0.0639(9) Uani 1 1 d . . . . .
H64B H 0.507168 0.793655 0.631631 0.077 Uiso 1 1 calc R U . . .
C65B C 0.5983(2) 0.79283(17) 0.54955(17) 0.0604(8) Uani 1 1 d . . . . .
H65B H 0.635794 0.848606 0.570087 0.072 Uiso 1 1 calc R U . . .
C66B C 0.61973(19) 0.74419(14) 0.48196(15) 0.0418(5) Uani 1 1 d . . . . .
H66B H 0.671350 0.766765 0.455946 0.050 Uiso 1 1 calc R U . . .
C71B C 0.82036(14) 0.53001(13) 0.64691(12) 0.0268(4) Uani 1 1 d . . . . .
C72B C 0.75111(17) 0.48960(16) 0.68645(14) 0.0386(5) Uani 1 1 d . . . . .
H72B H 0.723586 0.430106 0.669998 0.046 Uiso 1 1 calc R U . . .
C73B C 0.72236(19) 0.53663(19) 0.75012(15) 0.0523(7) Uani 1 1 d . . . . .
H73B H 0.674822 0.509287 0.777629 0.063 Uiso 1 1 calc R U . . .
C74B C 0.7621(2) 0.62275(19) 0.77401(15) 0.0532(7) Uani 1 1 d . . . . .
H74B H 0.741462 0.654827 0.817564 0.064 Uiso 1 1 calc R U . . .
C75B C 0.83237(19) 0.66301(16) 0.73443(15) 0.0470(6) Uani 1 1 d . . . . .
H75B H 0.860206 0.722394 0.751182 0.056 Uiso 1 1 calc R U . . .
C76B C 0.86153(16) 0.61633(14) 0.67075(14) 0.0352(5) Uani 1 1 d . . . . .
H76B H 0.909559 0.643350 0.643507 0.042 Uiso 1 1 calc R U . . .
B1B B 0.62589(16) 0.52299(13) 0.23646(14) 0.0233(4) Uani 1 1 d . . . . .
B2B B 0.89485(16) 0.37546(14) 0.44488(15) 0.0259(5) Uani 1 1 d . . . . .
C1S C 0.9617(4) 0.9690(3) 0.4728(3) 0.0694(18) Uani 0.5 1 d G U P A -1
C6S C 0.9616(4) 1.0107(4) 0.5510(3) 0.067(3) Uani 0.5 1 d DG U P A -1
H6S H 0.909279 0.993007 0.578282 0.081 Uiso 0.5 1 calc R U P A -1
C5S C 1.0380(5) 1.0784(4) 0.5892(3) 0.105(3) Uani 0.5 1 d G U P A -1
H5S H 1.037920 1.106928 0.642625 0.127 Uiso 0.5 1 calc R U P A -1
C4S C 1.1145(5) 1.1043(4) 0.5493(4) 0.086(4) Uani 0.5 1 d G U P A -1
H4S H 1.166772 1.150581 0.575398 0.104 Uiso 0.5 1 calc R U P A -1
C3S C 1.1147(4) 1.0626(4) 0.4711(4) 0.092(3) Uani 0.5 1 d G U P A -1
H3S H 1.166984 1.080311 0.443827 0.110 Uiso 0.5 1 calc R U P A -1
C2S C 1.0383(5) 0.9949(4) 0.4329(3) 0.136(6) Uani 0.5 1 d DG U P A -1
H2S H 1.038344 0.966389 0.379483 0.163 Uiso 0.5 1 calc R U P A -1
C7S C 0.8842(10) 0.9023(9) 0.4318(9) 0.125(6) Uani 0.5 1 d D U P A -1
H7SA H 0.845740 0.881947 0.472172 0.187 Uiso 0.5 1 calc R U P A -1
H7SB H 0.915634 0.853191 0.410957 0.187 Uiso 0.5 1 calc R U P A -1
H7SC H 0.836814 0.925126 0.383702 0.187 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C31A N1A C11A 120.23(15) . . ?
C31A N1A C21A 119.82(16) . . ?
C11A N1A C21A 119.90(16) . . ?
C33A N2A C42A 123.83(16) . . ?
C33A N2A C61A 117.68(15) . . ?
C42A N2A C61A 118.40(16) . . ?
C35A N3A C52A 123.79(16) . . ?
C35A N3A C71A 117.65(16) . . ?
C52A N3A C71A 118.54(16) . . ?
C16A C11A C12A 120.26(17) . . ?
C16A C11A N1A 119.17(17) . . ?
C12A C11A N1A 120.49(17) . . ?
C13A C12A C11A 116.78(18) . . ?
C13A C12A B2A 124.56(19) . . ?
C11A C12A B2A 118.10(17) . . ?
C14A C13A C12A 122.4(2) . . ?
C14A C13A H13A 118.8 . . ?
C12A C13A H13A 118.8 . . ?
C13A C14A C15A 119.2(2) . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A H14A 120.4 . . ?
C16A C15A C14A 120.7(2) . . ?
C16A C15A H15A 119.7 . . ?
C14A C15A H15A 119.7 . . ?
C15A C16A C11A 120.5(2) . . ?
C15A C16A H16A 119.8 . . ?
C11A C16A H16A 119.8 . . ?
C26A C21A C22A 120.32(17) . . ?
C26A C21A N1A 119.14(17) . . ?
C22A C21A N1A 120.46(17) . . ?
C21A C22A C23A 116.91(18) . . ?
C21A C22A B1A 118.32(17) . . ?
C23A C22A B1A 124.40(18) . . ?
C24A C23A C22A 122.6(2) . . ?
C24A C23A H23A 118.7 . . ?
C22A C23A H23A 118.7 . . ?
C23A C24A C25A 119.16(19) . . ?
C23A C24A H24A 120.4 . . ?
C25A C24A H24A 120.4 . . ?
C26A C25A C24A 120.78(19) . . ?
C26A C25A H25A 119.6 . . ?
C24A C25A H25A 119.6 . . ?
C25A C26A C21A 120.10(19) . . ?
C25A C26A H26A 119.9 . . ?
C21A C26A H26A 119.9 . . ?
N1A C31A C32A 118.96(16) . . ?
N1A C31A C36A 118.21(17) . . ?
C32A C31A C36A 122.81(17) . . ?
C31A C32A C33A 117.62(17) . . ?
C31A C32A B1A 121.35(17) . . ?
C33A C32A B1A 120.99(17) . . ?
N2A C33A C34A 119.61(17) . . ?
N2A C33A C32A 119.09(17) . . ?
C34A C33A C32A 121.30(18) . . ?
C35A C34A C33A 119.16(18) . . ?
C35A C34A H34A 120.4 . . ?
C33A C34A H34A 120.4 . . ?
N3A C35A C34A 119.09(17) . . ?
N3A C35A C36A 118.83(17) . . ?
C34A C35A C36A 122.04(17) . . ?
C31A C36A C35A 116.88(17) . . ?
C31A C36A B2A 121.87(17) . . ?
C35A C36A B2A 121.17(17) . . ?
C46A C41A C42A 117.10(18) . . ?
C46A C41A B1A 124.82(18) . . ?
C42A C41A B1A 118.07(17) . . ?
C43A C42A N2A 119.20(17) . . ?
C43A C42A C41A 119.97(18) . . ?
N2A C42A C41A 120.82(17) . . ?
C44A C43A C42A 120.16(19) . . ?
C44A C43A H43A 119.9 . . ?
C42A C43A H43A 119.9 . . ?
C43A C44A C45A 121.1(2) . . ?
C43A C44A H44A 119.4 . . ?
C45A C44A H44A 119.4 . . ?
C46A C45A C44A 119.01(19) . . ?
C46A C45A H45A 120.5 . . ?
C44A C45A H45A 120.5 . . ?
C45A C46A C41A 122.5(2) . . ?
C45A C46A H46A 118.7 . . ?
C41A C46A H46A 118.7 . . ?
C56A C51A C52A 116.93(18) . . ?
C56A C51A B2A 125.27(19) . . ?
C52A C51A B2A 117.79(18) . . ?
N3A C52A C53A 118.69(18) . . ?
N3A C52A C51A 121.40(17) . . ?
C53A C52A C51A 119.90(19) . . ?
C54A C53A C52A 120.5(2) . . ?
C54A C53A H53A 119.7 . . ?
C52A C53A H53A 119.7 . . ?
C53A C54A C55A 121.0(2) . . ?
C53A C54A H54A 119.5 . . ?
C55A C54A H54A 119.5 . . ?
C56A C55A C54A 118.7(2) . . ?
C56A C55A H55A 120.6 . . ?
C54A C55A H55A 120.6 . . ?
C55A C56A C51A 122.9(2) . . ?
C55A C56A H56A 118.6 . . ?
C51A C56A H56A 118.6 . . ?
C66A C61A C62A 120.16(19) . . ?
C66A C61A N2A 120.01(17) . . ?
C62A C61A N2A 119.79(16) . . ?
C61A C62A C63A 119.56(19) . . ?
C61A C62A H62A 120.2 . . ?
C63A C62A H62A 120.2 . . ?
C64A C63A C62A 120.3(2) . . ?
C64A C63A H63A 119.8 . . ?
C62A C63A H63A 119.8 . . ?
C65A C64A C63A 120.0(2) . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C65A C66A 120.2(2) . . ?
C64A C65A H65A 119.9 . . ?
C66A C65A H65A 119.9 . . ?
C61A C66A C65A 119.8(2) . . ?
C61A C66A H66A 120.1 . . ?
C65A C66A H66A 120.1 . . ?
C76A C71A C72A 119.9(2) . . ?
C76A C71A N3A 120.99(18) . . ?
C72A C71A N3A 119.09(17) . . ?
C73A C72A C71A 119.8(2) . . ?
C73A C72A H72A 120.1 . . ?
C71A C72A H72A 120.1 . . ?
C74A C73A C72A 120.5(2) . . ?
C74A C73A H73A 119.8 . . ?
C72A C73A H73A 119.8 . . ?
C73A C74A C75A 119.8(2) . . ?
C73A C74A H74A 120.1 . . ?
C75A C74A H74A 120.1 . . ?
C74A C75A C76A 120.4(2) . . ?
C74A C75A H75A 119.8 . . ?
C76A C75A H75A 119.8 . . ?
C75A C76A C71A 119.6(2) . . ?
C75A C76A H76A 120.2 . . ?
C71A C76A H76A 120.2 . . ?
C32A B1A C41A 115.87(17) . . ?
C32A B1A C22A 114.04(17) . . ?
C41A B1A C22A 129.91(18) . . ?
C36A B2A C51A 115.76(18) . . ?
C36A B2A C12A 114.23(17) . . ?
C51A B2A C12A 129.68(18) . . ?
C31B N1B C21B 120.05(14) . . ?
C31B N1B C11B 120.10(16) . . ?
C21B N1B C11B 119.80(14) . . ?
C33B N2B C42B 124.40(14) . . ?
C33B N2B C61B 117.92(15) . . ?
C42B N2B C61B 117.64(14) . . ?
C35B N3B C52B 124.11(15) . . ?
C35B N3B C71B 117.65(14) . . ?
C52B N3B C71B 118.17(15) . . ?
C16B C11B C12B 120.79(17) . . ?
C16B C11B N1B 118.38(18) . . ?
C12B C11B N1B 120.75(16) . . ?
C11B C12B C13B 116.69(17) . . ?
C11B C12B B2B 117.82(16) . . ?
C13B C12B B2B 124.98(19) . . ?
C14B C13B C12B 122.3(2) . . ?
C14B C13B H13B 118.9 . . ?
C12B C13B H13B 118.9 . . ?
C13B C14B C15B 119.56(18) . . ?
C13B C14B H14B 120.2 . . ?
C15B C14B H14B 120.2 . . ?
C16B C15B C14B 120.41(19) . . ?
C16B C15B H15B 119.8 . . ?
C14B C15B H15B 119.8 . . ?
C15B C16B C11B 120.1(2) . . ?
C15B C16B H16B 119.9 . . ?
C11B C16B H16B 119.9 . . ?
C22B C21B C26B 120.23(18) . . ?
C22B C21B N1B 120.73(15) . . ?
C26B C21B N1B 118.89(16) . . ?
C21B C22B C23B 116.81(16) . . ?
C21B C22B B1B 117.85(17) . . ?
C23B C22B B1B 124.53(16) . . ?
C24B C23B C22B 122.69(18) . . ?
C24B C23B H23B 118.7 . . ?
C22B C23B H23B 118.7 . . ?
C23B C24B C25B 119.19(19) . . ?
C23B C24B H24B 120.4 . . ?
C25B C24B H24B 120.4 . . ?
C26B C25B C24B 120.66(17) . . ?
C26B C25B H25B 119.7 . . ?
C24B C25B H25B 119.7 . . ?
C25B C26B C21B 120.36(18) . . ?
C25B C26B H26B 119.8 . . ?
C21B C26B H26B 119.8 . . ?
N1B C31B C36B 118.50(15) . . ?
N1B C31B C32B 118.45(16) . . ?
C36B C31B C32B 123.05(15) . . ?
C31B C32B C33B 116.82(17) . . ?
C31B C32B B1B 121.50(15) . . ?
C33B C32B B1B 121.64(16) . . ?
C34B C33B N2B 119.76(15) . . ?
C34B C33B C32B 122.06(16) . . ?
N2B C33B C32B 118.15(16) . . ?
C33B C34B C35B 119.27(15) . . ?
C33B C34B H34B 120.4 . . ?
C35B C34B H34B 120.4 . . ?
N3B C35B C34B 119.79(15) . . ?
N3B C35B C36B 118.73(16) . . ?
C34B C35B C36B 121.48(17) . . ?
C31B C36B C35B 117.21(15) . . ?
C31B C36B B2B 121.73(16) . . ?
C35B C36B B2B 121.01(17) . . ?
C46B C41B C42B 117.47(15) . . ?
C46B C41B B1B 125.04(16) . . ?
C42B C41B B1B 117.49(17) . . ?
N2B C42B C43B 119.49(16) . . ?
N2B C42B C41B 121.17(15) . . ?
C43B C42B C41B 119.33(17) . . ?
C44B C43B C42B 120.21(17) . . ?
C44B C43B H43B 119.9 . . ?
C42B C43B H43B 119.9 . . ?
C43B C44B C45B 121.57(17) . . ?
C43B C44B H44B 119.2 . . ?
C45B C44B H44B 119.2 . . ?
C46B C45B C44B 118.34(19) . . ?
C46B C45B H45B 120.8 . . ?
C44B C45B H45B 120.8 . . ?
C45B C46B C41B 122.80(17) . . ?
C45B C46B H46B 118.6 . . ?
C41B C46B H46B 118.6 . . ?
C52B C51B C56B 116.65(18) . . ?
C52B C51B B2B 118.02(16) . . ?
C56B C51B B2B 125.28(17) . . ?
C53B C52B N3B 118.66(16) . . ?
C53B C52B C51B 120.42(17) . . ?
N3B C52B C51B 120.92(17) . . ?
C54B C53B C52B 120.39(19) . . ?
C54B C53B H53B 119.8 . . ?
C52B C53B H53B 119.8 . . ?
C53B C54B C55B 120.7(2) . . ?
C53B C54B H54B 119.7 . . ?
C55B C54B H54B 119.7 . . ?
C56B C55B C54B 118.90(18) . . ?
C56B C55B H55B 120.5 . . ?
C54B C55B H55B 120.5 . . ?
C55B C56B C51B 122.83(19) . . ?
C55B C56B H56B 118.6 . . ?
C51B C56B H56B 118.6 . . ?
C66B C61B C62B 120.84(19) . . ?
C66B C61B N2B 119.92(18) . . ?
C62B C61B N2B 119.20(19) . . ?
C63B C62B C61B 119.2(2) . . ?
C63B C62B H62B 120.4 . . ?
C61B C62B H62B 120.4 . . ?
C64B C63B C62B 120.2(3) . . ?
C64B C63B H63B 119.9 . . ?
C62B C63B H63B 119.9 . . ?
C63B C64B C65B 120.4(2) . . ?
C63B C64B H64B 119.8 . . ?
C65B C64B H64B 119.8 . . ?
C64B C65B C66B 120.0(3) . . ?
C64B C65B H65B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C61B C66B C65B 119.3(2) . . ?
C61B C66B H66B 120.4 . . ?
C65B C66B H66B 120.4 . . ?
C72B C71B C76B 120.88(18) . . ?
C72B C71B N3B 119.46(18) . . ?
C76B C71B N3B 119.65(18) . . ?
C73B C72B C71B 119.3(2) . . ?
C73B C72B H72B 120.4 . . ?
C71B C72B H72B 120.4 . . ?
C74B C73B C72B 120.5(2) . . ?
C74B C73B H73B 119.8 . . ?
C72B C73B H73B 119.8 . . ?
C73B C74B C75B 120.1(2) . . ?
C73B C74B H74B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C76B C75B C74B 119.8(2) . . ?
C76B C75B H75B 120.1 . . ?
C74B C75B H75B 120.1 . . ?
C75B C76B C71B 119.5(2) . . ?
C75B C76B H76B 120.2 . . ?
C71B C76B H76B 120.2 . . ?
C32B B1B C41B 116.13(16) . . ?
C32B B1B C22B 114.61(16) . . ?
C41B B1B C22B 128.58(18) . . ?
C36B B2B C51B 115.84(17) . . ?
C36B B2B C12B 113.99(18) . . ?
C51B B2B C12B 129.86(17) . . ?
C6S C1S C2S 120.0 . . ?
C6S C1S C7S 121.2(5) . . ?
C2S C1S C7S 118.8(5) . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A C31A 1.407(2) . ?
N1A C11A 1.428(2) . ?
N1A C21A 1.431(2) . ?
N2A C33A 1.391(2) . ?
N2A C42A 1.411(2) . ?
N2A C61A 1.446(2) . ?
N3A C35A 1.395(2) . ?
N3A C52A 1.409(3) . ?
N3A C71A 1.440(2) . ?
C11A C16A 1.404(3) . ?
C11A C12A 1.413(3) . ?
C12A C13A 1.411(3) . ?
C12A B2A 1.551(3) . ?
C13A C14A 1.380(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.385(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.369(3) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C26A 1.408(3) . ?
C21A C22A 1.408(3) . ?
C22A C23A 1.418(3) . ?
C22A B1A 1.543(3) . ?
C23A C24A 1.370(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.389(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.378(3) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C32A 1.408(3) . ?
C31A C36A 1.418(3) . ?
C32A C33A 1.419(3) . ?
C32A B1A 1.500(3) . ?
C33A C34A 1.405(3) . ?
C34A C35A 1.398(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.418(3) . ?
C36A B2A 1.504(3) . ?
C41A C46A 1.414(3) . ?
C41A C42A 1.419(3) . ?
C41A B1A 1.536(3) . ?
C42A C43A 1.409(3) . ?
C43A C44A 1.380(3) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.386(3) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.379(3) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C51A C56A 1.412(3) . ?
C51A C52A 1.415(3) . ?
C51A B2A 1.540(3) . ?
C52A C53A 1.414(3) . ?
C53A C54A 1.366(3) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.395(3) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.377(3) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
C61A C66A 1.381(3) . ?
C61A C62A 1.384(3) . ?
C62A C63A 1.386(3) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.377(3) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.377(3) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.386(3) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
C71A C76A 1.385(3) . ?
C71A C72A 1.391(3) . ?
C72A C73A 1.380(3) . ?
C72A H72A 0.9500 . ?
C73A C74A 1.374(4) . ?
C73A H73A 0.9500 . ?
C74A C75A 1.383(4) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.384(3) . ?
C75A H75A 0.9500 . ?
C76A H76A 0.9500 . ?
N1B C31B 1.404(2) . ?
N1B C21B 1.426(2) . ?
N1B C11B 1.428(2) . ?
N2B C33B 1.401(2) . ?
N2B C42B 1.403(2) . ?
N2B C61B 1.450(2) . ?
N3B C35B 1.391(2) . ?
N3B C52B 1.411(2) . ?
N3B C71B 1.446(2) . ?
C11B C16B 1.403(3) . ?
C11B C12B 1.412(3) . ?
C12B C13B 1.415(3) . ?
C12B B2B 1.545(3) . ?
C13B C14B 1.377(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.390(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.378(3) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C22B 1.411(3) . ?
C21B C26B 1.411(2) . ?
C22B C23B 1.417(3) . ?
C22B B1B 1.541(3) . ?
C23B C24B 1.372(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.392(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.373(3) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C36B 1.409(3) . ?
C31B C32B 1.415(2) . ?
C32B C33B 1.421(2) . ?
C32B B1B 1.496(3) . ?
C33B C34B 1.392(3) . ?
C34B C35B 1.402(2) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.422(2) . ?
C36B B2B 1.505(3) . ?
C41B C46B 1.405(3) . ?
C41B C42B 1.422(2) . ?
C41B B1B 1.539(3) . ?
C42B C43B 1.408(2) . ?
C43B C44B 1.377(3) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.386(3) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.380(3) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C51B C52B 1.414(3) . ?
C51B C56B 1.418(3) . ?
C51B B2B 1.535(3) . ?
C52B C53B 1.410(3) . ?
C53B C54B 1.376(3) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.398(3) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.378(3) . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
C61B C66B 1.372(3) . ?
C61B C62B 1.394(3) . ?
C62B C63B 1.382(3) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.376(4) . ?
C63B H63B 0.9500 . ?
C64B C65B 1.379(4) . ?
C64B H64B 0.9500 . ?
C65B C66B 1.396(3) . ?
C65B H65B 0.9500 . ?
C66B H66B 0.9500 . ?
C71B C72B 1.382(3) . ?
C71B C76B 1.382(3) . ?
C72B C73B 1.380(3) . ?
C72B H72B 0.9500 . ?
C73B C74B 1.375(4) . ?
C73B H73B 0.9500 . ?
C74B C75B 1.392(4) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.381(3) . ?
C75B H75B 0.9500 . ?
C76B H76B 0.9500 . ?
C1S C6S 1.3900 . ?
C1S C2S 1.3900 . ?
C1S C7S 1.399(11) . ?
C6S C5S 1.3900 . ?
C6S H6S 0.9500 . ?
C5S C4S 1.3900 . ?
C5S H5S 0.9500 . ?
C4S C3S 1.3900 . ?
C4S H4S 0.9500 . ?
C3S C2S 1.3900 . ?
C3S H3S 0.9500 . ?
C2S H2S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
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
C31A N1A C11A C16A 148.17(16) . . . . ?
C21A N1A C11A C16A -29.1(2) . . . . ?
C31A N1A C11A C12A -28.5(2) . . . . ?
C21A N1A C11A C12A 154.16(15) . . . . ?
C16A C11A C12A C13A 3.9(3) . . . . ?
N1A C11A C12A C13A -179.42(16) . . . . ?
C16A C11A C12A B2A -167.93(16) . . . . ?
N1A C11A C12A B2A 8.7(2) . . . . ?
C11A C12A C13A C14A 0.0(3) . . . . ?
B2A C12A C13A C14A 171.28(19) . . . . ?
C12A C13A C14A C15A -3.3(3) . . . . ?
C13A C14A C15A C16A 2.7(3) . . . . ?
C14A C15A C16A C11A 1.2(3) . . . . ?
C12A C11A C16A C15A -4.6(3) . . . . ?
N1A C11A C16A C15A 178.67(17) . . . . ?
C31A N1A C21A C26A 150.75(16) . . . . ?
C11A N1A C21A C26A -31.9(2) . . . . ?
C31A N1A C21A C22A -26.0(2) . . . . ?
C11A N1A C21A C22A 151.36(15) . . . . ?
C26A C21A C22A C23A 1.3(2) . . . . ?
N1A C21A C22A C23A 177.94(15) . . . . ?
C26A C21A C22A B1A -172.02(15) . . . . ?
N1A C21A C22A B1A 4.7(2) . . . . ?
C21A C22A C23A C24A 2.0(3) . . . . ?
B1A C22A C23A C24A 174.87(17) . . . . ?
C22A C23A C24A C25A -2.9(3) . . . . ?
C23A C24A C25A C26A 0.5(3) . . . . ?
C24A C25A C26A C21A 2.8(3) . . . . ?
C22A C21A C26A C25A -3.6(3) . . . . ?
N1A C21A C26A C25A 179.64(16) . . . . ?
C11A N1A C31A C32A -152.89(15) . . . . ?
C21A N1A C31A C32A 24.4(2) . . . . ?
C11A N1A C31A C36A 25.3(2) . . . . ?
C21A N1A C31A C36A -157.35(15) . . . . ?
N1A C31A C32A C33A 175.93(14) . . . . ?
C36A C31A C32A C33A -2.2(2) . . . . ?
N1A C31A C32A B1A -1.9(2) . . . . ?
C36A C31A C32A B1A 179.93(15) . . . . ?
C42A N2A C33A C34A -172.69(15) . . . . ?
C61A N2A C33A C34A 3.7(2) . . . . ?
C42A N2A C33A C32A 7.0(2) . . . . ?
C61A N2A C33A C32A -176.58(14) . . . . ?
C31A C32A C33A N2A -175.32(14) . . . . ?
B1A C32A C33A N2A 2.6(2) . . . . ?
C31A C32A C33A C34A 4.4(2) . . . . ?
B1A C32A C33A C34A -177.71(15) . . . . ?
N2A C33A C34A C35A 177.21(15) . . . . ?
C32A C33A C34A C35A -2.5(2) . . . . ?
C52A N3A C35A C34A -177.32(15) . . . . ?
C71A N3A C35A C34A 4.2(2) . . . . ?
C52A N3A C35A C36A 4.8(2) . . . . ?
C71A N3A C35A C36A -173.74(15) . . . . ?
C33A C34A C35A N3A -179.57(14) . . . . ?
C33A C34A C35A C36A -1.7(2) . . . . ?
N1A C31A C36A C35A -179.94(14) . . . . ?
C32A C31A C36A C35A -1.8(2) . . . . ?
N1A C31A C36A B2A -3.2(2) . . . . ?
C32A C31A C36A B2A 174.92(15) . . . . ?
N3A C35A C36A C31A -178.36(14) . . . . ?
C34A C35A C36A C31A 3.8(2) . . . . ?
N3A C35A C36A B2A 4.9(2) . . . . ?
C34A C35A C36A B2A -172.91(15) . . . . ?
C33A N2A C42A C43A 173.93(15) . . . . ?
C61A N2A C42A C43A -2.4(2) . . . . ?
C33A N2A C42A C41A -7.1(2) . . . . ?
C61A N2A C42A C41A 176.56(14) . . . . ?
C46A C41A C42A C43A -3.9(2) . . . . ?
B1A C41A C42A C43A 176.60(15) . . . . ?
C46A C41A C42A N2A 177.17(15) . . . . ?
B1A C41A C42A N2A -2.4(2) . . . . ?
N2A C42A C43A C44A -179.32(15) . . . . ?
C41A C42A C43A C44A 1.7(2) . . . . ?
C42A C43A C44A C45A 0.9(3) . . . . ?
C43A C44A C45A C46A -1.2(3) . . . . ?
C44A C45A C46A C41A -1.2(3) . . . . ?
C42A C41A C46A C45A 3.7(2) . . . . ?
B1A C41A C46A C45A -176.82(16) . . . . ?
C35A N3A C52A C53A 172.86(15) . . . . ?
C71A N3A C52A C53A -8.6(2) . . . . ?
C35A N3A C52A C51A -6.4(2) . . . . ?
C71A N3A C52A C51A 172.09(16) . . . . ?
C56A C51A C52A N3A 177.12(16) . . . . ?
B2A C51A C52A N3A -1.7(2) . . . . ?
C56A C51A C52A C53A -2.1(3) . . . . ?
B2A C51A C52A C53A 179.07(16) . . . . ?
N3A C52A C53A C54A -177.75(17) . . . . ?
C51A C52A C53A C54A 1.5(3) . . . . ?
C52A C53A C54A C55A -0.3(3) . . . . ?
C53A C54A C55A C56A -0.2(3) . . . . ?
C54A C55A C56A C51A -0.5(3) . . . . ?
C52A C51A C56A C55A 1.7(3) . . . . ?
B2A C51A C56A C55A -179.66(19) . . . . ?
C33A N2A C61A C66A 87.4(2) . . . . ?
C42A N2A C61A C66A -96.0(2) . . . . ?
C33A N2A C61A C62A -90.4(2) . . . . ?
C42A N2A C61A C62A 86.2(2) . . . . ?
C66A C61A C62A C63A 0.1(3) . . . . ?
N2A C61A C62A C63A 177.89(19) . . . . ?
C61A C62A C63A C64A -0.8(4) . . . . ?
C62A C63A C64A C65A 1.2(4) . . . . ?
C63A C64A C65A C66A -0.7(4) . . . . ?
C62A C61A C66A C65A 0.3(3) . . . . ?
N2A C61A C66A C65A -177.5(2) . . . . ?
C64A C65A C66A C61A 0.0(4) . . . . ?
C35A N3A C71A C76A -85.8(2) . . . . ?
C52A N3A C71A C76A 95.6(2) . . . . ?
C35A N3A C71A C72A 93.3(2) . . . . ?
C52A N3A C71A C72A -85.3(2) . . . . ?
C76A C71A C72A C73A -0.3(3) . . . . ?
N3A C71A C72A C73A -179.4(2) . . . . ?
C71A C72A C73A C74A 1.4(4) . . . . ?
C72A C73A C74A C75A -1.1(4) . . . . ?
C73A C74A C75A C76A -0.3(4) . . . . ?
C74A C75A C76A C71A 1.5(4) . . . . ?
C72A C71A C76A C75A -1.1(3) . . . . ?
N3A C71A C76A C75A 177.9(2) . . . . ?
C31A C32A B1A C41A 166.71(14) . . . . ?
C33A C32A B1A C41A -11.1(2) . . . . ?
C31A C32A B1A C22A -17.6(2) . . . . ?
C33A C32A B1A C22A 164.63(15) . . . . ?
C46A C41A B1A C32A -168.69(16) . . . . ?
C42A C41A B1A C32A 10.8(2) . . . . ?
C46A C41A B1A C22A 16.4(3) . . . . ?
C42A C41A B1A C22A -164.08(17) . . . . ?
C21A C22A B1A C32A 15.9(2) . . . . ?
C23A C22A B1A C32A -156.82(16) . . . . ?
C21A C22A B1A C41A -169.11(16) . . . . ?
C23A C22A B1A C41A 18.1(3) . . . . ?
C31A C36A B2A C51A 171.34(15) . . . . ?
C35A C36A B2A C51A -12.1(2) . . . . ?
C31A C36A B2A C12A -14.6(2) . . . . ?
C35A C36A B2A C12A 162.01(15) . . . . ?
C56A C51A B2A C36A -168.40(17) . . . . ?
C52A C51A B2A C36A 10.3(2) . . . . ?
C56A C51A B2A C12A 18.6(3) . . . . ?
C52A C51A B2A C12A -162.74(18) . . . . ?
C13A C12A B2A C36A -159.57(18) . . . . ?
C11A C12A B2A C36A 11.6(2) . . . . ?
C13A C12A B2A C51A 13.5(3) . . . . ?
C11A C12A B2A C51A -175.33(17) . . . . ?
C31B N1B C11B C16B 149.40(17) . . . . ?
C21B N1B C11B C16B -33.2(2) . . . . ?
C31B N1B C11B C12B -27.5(2) . . . . ?
C21B N1B C11B C12B 149.96(17) . . . . ?
C16B C11B C12B C13B 2.7(3) . . . . ?
N1B C11B C12B C13B 179.49(17) . . . . ?
C16B C11B C12B B2B -169.46(17) . . . . ?
N1B C11B C12B B2B 7.3(3) . . . . ?
C11B C12B C13B C14B 1.0(3) . . . . ?
B2B C12B C13B C14B 172.54(19) . . . . ?
C12B C13B C14B C15B -2.9(3) . . . . ?
C13B C14B C15B C16B 1.0(3) . . . . ?
C14B C15B C16B C11B 2.7(3) . . . . ?
C12B C11B C16B C15B -4.6(3) . . . . ?
N1B C11B C16B C15B 178.56(17) . . . . ?
C31B N1B C21B C22B -27.0(3) . . . . ?
C11B N1B C21B C22B 155.56(17) . . . . ?
C31B N1B C21B C26B 148.48(17) . . . . ?
C11B N1B C21B C26B -29.0(3) . . . . ?
C26B C21B C22B C23B 1.3(3) . . . . ?
N1B C21B C22B C23B 176.75(17) . . . . ?
C26B C21B C22B B1B -168.85(17) . . . . ?
N1B C21B C22B B1B 6.6(3) . . . . ?
C21B C22B C23B C24B 0.7(3) . . . . ?
B1B C22B C23B C24B 170.17(19) . . . . ?
C22B C23B C24B C25B -1.6(3) . . . . ?
C23B C24B C25B C26B 0.3(3) . . . . ?
C24B C25B C26B C21B 1.7(3) . . . . ?
C22B C21B C26B C25B -2.6(3) . . . . ?
N1B C21B C26B C25B -178.07(17) . . . . ?
C21B N1B C31B C36B -154.18(17) . . . . ?
C11B N1B C31B C36B 23.3(2) . . . . ?
C21B N1B C31B C32B 24.7(2) . . . . ?
C11B N1B C31B C32B -157.90(16) . . . . ?
N1B C31B C32B C33B 179.50(16) . . . . ?
C36B C31B C32B C33B -1.7(3) . . . . ?
N1B C31B C32B B1B -2.6(3) . . . . ?
C36B C31B C32B B1B 176.18(18) . . . . ?
C42B N2B C33B C34B -177.57(18) . . . . ?
C61B N2B C33B C34B 0.1(3) . . . . ?
C42B N2B C33B C32B 4.5(3) . . . . ?
C61B N2B C33B C32B -177.89(17) . . . . ?
C31B C32B C33B C34B 1.9(3) . . . . ?
B1B C32B C33B C34B -175.97(18) . . . . ?
C31B C32B C33B N2B 179.83(16) . . . . ?
B1B C32B C33B N2B 1.9(3) . . . . ?
N2B C33B C34B C35B -177.39(17) . . . . ?
C32B C33B C34B C35B 0.5(3) . . . . ?
C52B N3B C35B C34B -173.14(17) . . . . ?
C71B N3B C35B C34B 3.9(3) . . . . ?
C52B N3B C35B C36B 7.2(3) . . . . ?
C71B N3B C35B C36B -175.78(17) . . . . ?
C33B C34B C35B N3B 177.04(17) . . . . ?
C33B C34B C35B C36B -3.3(3) . . . . ?
N1B C31B C36B C35B 177.92(16) . . . . ?
C32B C31B C36B C35B -0.9(3) . . . . ?
N1B C31B C36B B2B 0.3(3) . . . . ?
C32B C31B C36B B2B -178.51(18) . . . . ?
N3B C35B C36B C31B -176.89(17) . . . . ?
C34B C35B C36B C31B 3.4(3) . . . . ?
N3B C35B C36B B2B 0.8(3) . . . . ?
C34B C35B C36B B2B -178.93(18) . . . . ?
C33B N2B C42B C43B 178.45(18) . . . . ?
C61B N2B C42B C43B 0.8(3) . . . . ?
C33B N2B C42B C41B -2.3(3) . . . . ?
C61B N2B C42B C41B -179.92(17) . . . . ?
C46B C41B C42B N2B 174.88(17) . . . . ?
B1B C41B C42B N2B -5.9(3) . . . . ?
C46B C41B C42B C43B -5.8(3) . . . . ?
B1B C41B C42B C43B 173.34(17) . . . . ?
N2B C42B C43B C44B -176.93(19) . . . . ?
C41B C42B C43B C44B 3.8(3) . . . . ?
C42B C43B C44B C45B 1.1(3) . . . . ?
C43B C44B C45B C46B -3.6(3) . . . . ?
C44B C45B C46B C41B 1.3(3) . . . . ?
C42B C41B C46B C45B 3.4(3) . . . . ?
B1B C41B C46B C45B -175.73(19) . . . . ?
C35B N3B C52B C53B 175.98(18) . . . . ?
C71B N3B C52B C53B -1.1(3) . . . . ?
C35B N3B C52B C51B -4.5(3) . . . . ?
C71B N3B C52B C51B 178.43(17) . . . . ?
C56B C51B C52B C53B -4.0(3) . . . . ?
B2B C51B C52B C53B 173.73(18) . . . . ?
C56B C51B C52B N3B 176.56(17) . . . . ?
B2B C51B C52B N3B -5.8(3) . . . . ?
N3B C52B C53B C54B -179.22(18) . . . . ?
C51B C52B C53B C54B 1.3(3) . . . . ?
C52B C53B C54B C55B 1.9(3) . . . . ?
C53B C54B C55B C56B -2.2(3) . . . . ?
C54B C55B C56B C51B -0.8(3) . . . . ?
C52B C51B C56B C55B 3.8(3) . . . . ?
B2B C51B C56B C55B -173.74(19) . . . . ?
C33B N2B C61B C66B 91.1(2) . . . . ?
C42B N2B C61B C66B -91.1(2) . . . . ?
C33B N2B C61B C62B -91.2(2) . . . . ?
C42B N2B C61B C62B 86.6(2) . . . . ?
C66B C61B C62B C63B 0.3(3) . . . . ?
N2B C61B C62B C63B -177.3(2) . . . . ?
C61B C62B C63B C64B 0.4(4) . . . . ?
C62B C63B C64B C65B -1.3(4) . . . . ?
C63B C64B C65B C66B 1.3(4) . . . . ?
C62B C61B C66B C65B -0.3(3) . . . . ?
N2B C61B C66B C65B 177.4(2) . . . . ?
C64B C65B C66B C61B -0.5(4) . . . . ?
C35B N3B C71B C72B 91.9(2) . . . . ?
C52B N3B C71B C72B -90.9(2) . . . . ?
C35B N3B C71B C76B -86.9(2) . . . . ?
C52B N3B C71B C76B 90.3(2) . . . . ?
C76B C71B C72B C73B 0.5(3) . . . . ?
N3B C71B C72B C73B -178.3(2) . . . . ?
C71B C72B C73B C74B 0.0(4) . . . . ?
C72B C73B C74B C75B -0.5(4) . . . . ?
C73B C74B C75B C76B 0.4(4) . . . . ?
C74B C75B C76B C71B 0.1(4) . . . . ?
C72B C71B C76B C75B -0.6(3) . . . . ?
N3B C71B C76B C75B 178.23(19) . . . . ?
C31B C32B B1B C41B 172.62(16) . . . . ?
C33B C32B B1B C41B -9.6(3) . . . . ?
C31B C32B B1B C22B -16.0(3) . . . . ?
C33B C32B B1B C22B 161.77(17) . . . . ?
C46B C41B B1B C32B -169.55(18) . . . . ?
C42B C41B B1B C32B 11.4(3) . . . . ?
C46B C41B B1B C22B 20.5(3) . . . . ?
C42B C41B B1B C22B -158.58(19) . . . . ?
C21B C22B B1B C32B 13.8(3) . . . . ?
C23B C22B B1B C32B -155.58(18) . . . . ?
C21B C22B B1B C41B -176.16(18) . . . . ?
C23B C22B B1B C41B 14.5(3) . . . . ?
C31B C36B B2B C51B 167.35(17) . . . . ?
C35B C36B B2B C51B -10.2(3) . . . . ?
C31B C36B B2B C12B -18.4(3) . . . . ?
C35B C36B B2B C12B 164.05(17) . . . . ?
C52B C51B B2B C36B 12.5(3) . . . . ?
C56B C51B B2B C36B -170.03(18) . . . . ?
C52B C51B B2B C12B -160.7(2) . . . . ?
C56B C51B B2B C12B 16.8(3) . . . . ?
C11B C12B B2B C36B 14.2(3) . . . . ?
C13B C12B B2B C36B -157.21(18) . . . . ?
C11B C12B B2B C51B -172.51(19) . . . . ?
C13B C12B B2B C51B 16.1(3) . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C7S C1S C6S C5S -178.2(10) . . . . ?
C1S C6S C5S C4S 0.0 . . . . ?
C6S C5S C4S C3S 0.0 . . . . ?
C5S C4S C3S C2S 0.0 . . . . ?
C4S C3S C2S C1S 0.0 . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C7S C1S C2S C3S 178.3(10) . . . . ?
