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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/7/71/59/7715978.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_7715978
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 H25 B2 N3, 0.5(C6 H6)'
_chemical_formula_sum            'C45 H28 B2 N3'
_chemical_formula_weight         632.32
_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
_atom_sites_solution_primary     dual
_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                104.8782(7)
_cell_angle_beta                 102.0676(7)
_cell_angle_gamma                103.7954(7)
_cell_formula_units_Z            4
_cell_length_a                   12.53928(10)
_cell_length_b                   13.09723(10)
_cell_length_c                   20.87428(18)
_cell_measurement_reflns_used    35192
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5260
_cell_measurement_theta_min      1.8140
_cell_volume                     3081.36(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_collection       'P24 beamline local software'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_publication_material  'IUCr online services'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector
'X-Spectrum Lambda 7.5M CdTe photon-counting detector'
_diffrn_detector_area_resol_mean 18.2
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device
'DESY Petra3 P24 beamline, Huber diffractometer, Lambda 7.5M CdTe'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.500
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            120579
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        17.458
_diffrn_reflns_theta_max         22.620
_diffrn_reflns_theta_min         1.812
_diffrn_source                   'DESY Petra3 P24 beamline'
_exptl_absorpt_coefficient_mu    0.044
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95879
_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    1.363
_exptl_crystal_description       plate
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         22259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0446
_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)+(0.0879P)²+0.3485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19883
_reflns_number_total             22259
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01166j3.cif
_cod_data_source_block           EZ572-F3_P24
_cod_depositor_comments
'Adding full bibliography for 7715973--7715981.cif.'
_cod_database_code               7715978
_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   0.989
_shelx_estimated_absorpt_t_max   0.996
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
B1 B 0.48197(6) 0.31199(6) 0.12150(4) 0.01668(12) Uani 1 1 d . . . . .
B2 B 0.63300(6) 0.70145(6) 0.10307(4) 0.01650(12) Uani 1 1 d . . . . .
N1 N 0.87895(5) 0.66578(5) 0.21028(3) 0.01710(10) Uani 1 1 d . . . . .
N2 N 0.72229(5) 0.65894(5) 0.40011(3) 0.01856(10) Uani 1 1 d . . . . .
N3 N 0.86952(6) 1.00689(5) 0.35975(3) 0.01969(11) Uani 1 1 d . . . . .
C11 C 0.69444(6) 0.47433(6) 0.31913(4) 0.01841(11) Uani 1 1 d . . . . .
C12 C 0.64374(6) 0.35876(6) 0.30102(4) 0.02157(13) Uani 1 1 d . . . . .
H12 H 0.647750 0.311998 0.259060 0.026 Uiso 1 1 calc R U . . .
C13 C 0.58828(7) 0.31025(6) 0.34166(4) 0.02463(14) Uani 1 1 d . . . . .
H13 H 0.553864 0.232065 0.327450 0.030 Uiso 1 1 calc R U . . .
C14 C 0.58403(7) 0.37875(7) 0.40400(4) 0.02434(14) Uani 1 1 d . . . . .
H14 H 0.549165 0.346523 0.433379 0.029 Uiso 1 1 calc R U . . .
C15 C 0.62997(6) 0.49286(6) 0.42339(4) 0.02177(13) Uani 1 1 d . . . . .
H15 H 0.626219 0.538329 0.465860 0.026 Uiso 1 1 calc R U . . .
C16 C 0.68243(6) 0.54234(6) 0.38054(4) 0.01840(11) Uani 1 1 d . . . . .
C21 C 0.79394(6) 0.65636(6) 0.30087(3) 0.01723(11) Uani 1 1 d . . . . .
C22 C 0.77020(6) 0.71706(6) 0.36036(4) 0.01760(11) Uani 1 1 d . . . . .
C23 C 0.79684(6) 0.83321(6) 0.38042(4) 0.01935(12) Uani 1 1 d . . . . .
H23 H 0.781348 0.871981 0.420819 0.023 Uiso 1 1 calc R U . . .
C24 C 0.84652(6) 0.89248(6) 0.34079(4) 0.01809(11) Uani 1 1 d . . . . .
C25 C 0.87524(6) 0.83752(6) 0.28163(3) 0.01747(11) Uani 1 1 d . . . . .
C26 C 0.84827(6) 0.72133(6) 0.26532(3) 0.01666(11) Uani 1 1 d . . . . .
C31 C 0.94716(6) 1.02540(6) 0.26249(4) 0.01871(12) Uani 1 1 d . . . . .
C32 C 0.91467(6) 1.07242(6) 0.32165(4) 0.01945(12) Uani 1 1 d . . . . .
C33 C 0.92715(7) 1.18666(6) 0.34406(4) 0.02340(13) Uani 1 1 d . . . . .
H33 H 0.905448 1.217428 0.383884 0.028 Uiso 1 1 calc R U . . .
C34 C 0.97078(7) 1.25458(6) 0.30854(4) 0.02502(14) Uani 1 1 d . . . . .
H34 H 0.979334 1.331678 0.324327 0.030 Uiso 1 1 calc R U . . .
C35 C 1.00228(7) 1.21039(6) 0.24967(4) 0.02385(13) Uani 1 1 d . . . . .
H35 H 1.031756 1.256750 0.225040 0.029 Uiso 1 1 calc R U . . .
C36 C 0.98993(6) 1.09818(6) 0.22775(4) 0.02159(13) Uani 1 1 d . . . . .
H36 H 1.011177 1.068638 0.187495 0.026 Uiso 1 1 calc R U . . .
C41 C 0.81048(6) 0.47778(6) 0.21806(3) 0.01804(11) Uani 1 1 d . . . . .
C42 C 0.86570(6) 0.55313(6) 0.18933(3) 0.01753(11) Uani 1 1 d . . . . .
C43 C 0.91976(6) 0.52906(6) 0.13673(3) 0.01898(12) Uani 1 1 d . . . . .
C44 C 0.91885(7) 0.41995(6) 0.11009(4) 0.02154(12) Uani 1 1 d . . . . .
H44 H 0.953328 0.399329 0.074384 0.026 Uiso 1 1 calc R U . . .
C45 C 0.86569(7) 0.34120(6) 0.13736(4) 0.02248(13) Uani 1 1 d . . . . .
H45 H 0.865096 0.266517 0.119766 0.027 Uiso 1 1 calc R U . . .
C46 C 0.81356(6) 0.36872(6) 0.18953(4) 0.02081(12) Uani 1 1 d . . . . .
H46 H 0.779033 0.312241 0.206363 0.025 Uiso 1 1 calc R U . . .
C51 C 0.96849(6) 0.82934(6) 0.18010(3) 0.01809(11) Uani 1 1 d . . . . .
C52 C 0.93940(6) 0.71606(6) 0.17204(3) 0.01757(11) Uani 1 1 d . . . . .
C53 C 0.96698(6) 0.63402(6) 0.12562(3) 0.01879(11) Uani 1 1 d . . . . .
C54 C 1.02864(6) 0.66781(6) 0.08258(4) 0.02148(12) Uani 1 1 d . . . . .
H54 H 1.049648 0.615903 0.050619 0.026 Uiso 1 1 calc R U . . .
C55 C 1.05903(6) 0.78006(7) 0.08745(4) 0.02237(13) Uani 1 1 d . . . . .
H55 H 1.100637 0.803798 0.057977 0.027 Uiso 1 1 calc R U . . .
C56 C 1.03006(6) 0.85834(6) 0.13435(4) 0.02077(12) Uani 1 1 d . . . . .
H56 H 1.052408 0.933587 0.135598 0.025 Uiso 1 1 calc R U . . .
C111 C 0.70804(6) 0.72127(6) 0.46368(4) 0.01891(12) Uani 1 1 d . . . . .
C112 C 0.61126(7) 0.75571(7) 0.46223(4) 0.02456(14) Uani 1 1 d . . . . .
H112 H 0.555072 0.739209 0.419568 0.029 Uiso 1 1 calc R U . . .
C113 C 0.59773(8) 0.81475(8) 0.52420(5) 0.03093(17) Uani 1 1 d . . . . .
H113 H 0.532822 0.840312 0.523639 0.037 Uiso 1 1 calc R U . . .
C114 C 0.67840(8) 0.83657(7) 0.58682(5) 0.03069(17) Uani 1 1 d . . . . .
H114 H 0.667698 0.875558 0.628913 0.037 Uiso 1 1 calc R U . . .
C115 C 0.77465(8) 0.80141(7) 0.58789(4) 0.02822(15) Uani 1 1 d . . . . .
H115 H 0.829821 0.816269 0.630677 0.034 Uiso 1 1 calc R U . . .
C116 C 0.79012(7) 0.74424(7) 0.52599(4) 0.02317(13) Uani 1 1 d . . . . .
H116 H 0.856455 0.721080 0.526402 0.028 Uiso 1 1 calc R U . . .
C121 C 0.84473(7) 1.06234(6) 0.42126(4) 0.02229(13) Uani 1 1 d . . . . .
C122 C 0.74073(8) 1.08300(8) 0.41652(7) 0.0401(2) Uani 1 1 d . . . . .
H122 H 0.685457 1.061695 0.372843 0.048 Uiso 1 1 calc R U . . .
C123 C 0.71843(12) 1.13611(9) 0.47756(10) 0.0636(5) Uani 1 1 d . . . . .
H123 H 0.647188 1.150480 0.475234 0.076 Uiso 1 1 calc R U . . .
C124 C 0.79975(15) 1.16782(9) 0.54135(8) 0.0601(4) Uani 1 1 d . . . . .
H124 H 0.783601 1.203071 0.582403 0.072 Uiso 1 1 calc R U . . .
C125 C 0.90329(15) 1.14833(9) 0.54519(6) 0.0508(3) Uani 1 1 d . . . . .
H125 H 0.958935 1.170511 0.588816 0.061 Uiso 1 1 calc R U . . .
C126 C 0.92677(9) 1.09602(7) 0.48506(4) 0.03055(17) Uani 1 1 d . . . . .
H126 H 0.998811 1.083323 0.487629 0.037 Uiso 1 1 calc R U . . .
B3 B 0.76315(7) 0.53053(6) 0.27753(4) 0.01773(12) Uani 1 1 d . . . . .
B4 B 0.93171(7) 0.90023(6) 0.23914(4) 0.01788(12) Uani 1 1 d . . . . .
N4 N 0.60223(5) 0.46841(5) 0.06768(3) 0.01596(10) Uani 1 1 d . . . . .
N5 N 0.36952(5) 0.41023(5) 0.21840(3) 0.01768(10) Uani 1 1 d . . . . .
N6 N 0.51747(5) 0.77608(5) 0.20441(3) 0.01790(10) Uani 1 1 d . . . . .
C61 C 0.41098(6) 0.24349(6) 0.15695(3) 0.01731(11) Uani 1 1 d . . . . .
C62 C 0.35668(6) 0.29642(6) 0.20294(4) 0.01741(11) Uani 1 1 d . . . . .
C63 C 0.28854(6) 0.23442(6) 0.23448(4) 0.02062(12) Uani 1 1 d . . . . .
H63 H 0.250686 0.269697 0.264137 0.025 Uiso 1 1 calc R U . . .
C64 C 0.27663(6) 0.12303(6) 0.22249(4) 0.02198(13) Uani 1 1 d . . . . .
H64 H 0.230593 0.082341 0.243973 0.026 Uiso 1 1 calc R U . . .
C65 C 0.33157(7) 0.06955(6) 0.17912(4) 0.02319(13) Uani 1 1 d . . . . .
H65 H 0.324503 -0.006761 0.171558 0.028 Uiso 1 1 calc R U . . .
C66 C 0.39659(6) 0.12997(6) 0.14732(4) 0.02082(12) Uani 1 1 d . . . . .
H66 H 0.433281 0.093067 0.117566 0.025 Uiso 1 1 calc R U . . .
C71 C 0.49152(5) 0.43451(5) 0.14382(3) 0.01590(11) Uani 1 1 d . . . . .
C72 C 0.43738(5) 0.48039(5) 0.19239(3) 0.01614(11) Uani 1 1 d . . . . .
C73 C 0.44843(6) 0.59377(6) 0.21338(3) 0.01743(11) Uani 1 1 d . . . . .
H73 H 0.413372 0.622738 0.247031 0.021 Uiso 1 1 calc R U . . .
C74 C 0.51119(6) 0.66487(5) 0.18483(3) 0.01625(11) Uani 1 1 d . . . . .
C75 C 0.56642(5) 0.62537(5) 0.13514(3) 0.01600(11) Uani 1 1 d . . . . .
C76 C 0.55273(5) 0.51052(5) 0.11692(3) 0.01559(11) Uani 1 1 d . . . . .
C81 C 0.63941(6) 0.82442(6) 0.13118(4) 0.01748(11) Uani 1 1 d . . . . .
C82 C 0.58011(6) 0.85516(6) 0.18038(4) 0.01750(11) Uani 1 1 d . . . . .
C83 C 0.58231(7) 0.96637(6) 0.20584(4) 0.02182(13) Uani 1 1 d . . . . .
H83 H 0.541748 0.986321 0.238295 0.026 Uiso 1 1 calc R U . . .
C84 C 0.64330(7) 1.04686(6) 0.18380(4) 0.02368(13) Uani 1 1 d . . . . .
H84 H 0.644684 1.121758 0.201587 0.028 Uiso 1 1 calc R U . . .
C85 C 0.70269(7) 1.01912(6) 0.13580(4) 0.02364(13) Uani 1 1 d . . . . .
H85 H 0.744442 1.074415 0.120735 0.028 Uiso 1 1 calc R U . . .
C86 C 0.69974(6) 0.90980(6) 0.11055(4) 0.02126(12) Uani 1 1 d . . . . .
H86 H 0.740204 0.891298 0.077784 0.026 Uiso 1 1 calc R U . . .
C91 C 0.54465(6) 0.27425(6) 0.06670(3) 0.01727(11) Uani 1 1 d . . . . .
C92 C 0.59885(6) 0.35854(5) 0.04365(3) 0.01651(11) Uani 1 1 d . . . . .
C93 C 0.65985(6) 0.34778(6) -0.00618(3) 0.01761(11) Uani 1 1 d . . . . .
C94 C 0.67086(6) 0.24404(6) -0.03432(4) 0.02058(12) Uani 1 1 d . . . . .
H94 H 0.712186 0.232659 -0.067441 0.025 Uiso 1 1 calc R U . . .
C95 C 0.61979(7) 0.15647(6) -0.01288(4) 0.02230(13) Uani 1 1 d . . . . .
H95 H 0.627440 0.085318 -0.031716 0.027 Uiso 1 1 calc R U . . .
C96 C 0.55792(6) 0.17058(6) 0.03538(4) 0.02073(12) Uani 1 1 d . . . . .
H96 H 0.523519 0.108233 0.047589 0.025 Uiso 1 1 calc R U . . .
C101 C 0.68458(6) 0.64390(6) 0.04723(3) 0.01669(11) Uani 1 1 d . . . . .
C102 C 0.66358(5) 0.52982(6) 0.03463(3) 0.01616(11) Uani 1 1 d . . . . .
C103 C 0.70047(6) 0.45769(6) -0.01271(3) 0.01744(11) Uani 1 1 d . . . . .
C104 C 0.76262(6) 0.50332(6) -0.05208(4) 0.01987(12) Uani 1 1 d . . . . .
H104 H 0.788285 0.458289 -0.085162 0.024 Uiso 1 1 calc R U . . .
C105 C 0.78627(6) 0.61725(6) -0.04164(4) 0.02072(12) Uani 1 1 d . . . . .
H105 H 0.829173 0.649324 -0.067974 0.025 Uiso 1 1 calc R U . . .
C106 C 0.74892(6) 0.68541(6) 0.00618(4) 0.01934(12) Uani 1 1 d . . . . .
H106 H 0.767374 0.762314 0.011317 0.023 Uiso 1 1 calc R U . . .
C131 C 0.30815(6) 0.45757(6) 0.26318(3) 0.01745(11) Uani 1 1 d . . . . .
C132 C 0.20230(6) 0.46788(6) 0.23451(4) 0.02059(12) Uani 1 1 d . . . . .
H132 H 0.170928 0.444639 0.185671 0.025 Uiso 1 1 calc R U . . .
C133 C 0.14249(7) 0.51248(7) 0.27778(4) 0.02489(14) Uani 1 1 d . . . . .
H133 H 0.070179 0.519768 0.258418 0.030 Uiso 1 1 calc R U . . .
C134 C 0.18837(7) 0.54632(7) 0.34918(4) 0.02751(15) Uani 1 1 d . . . . .
H134 H 0.147251 0.576262 0.378622 0.033 Uiso 1 1 calc R U . . .
C135 C 0.29441(8) 0.53633(8) 0.37746(4) 0.03096(17) Uani 1 1 d . . . . .
H135 H 0.325775 0.559565 0.426293 0.037 Uiso 1 1 calc R U . . .
C136 C 0.35502(7) 0.49235(7) 0.33448(4) 0.02591(14) Uani 1 1 d . . . . .
H136 H 0.427911 0.486226 0.353850 0.031 Uiso 1 1 calc R U . . .
C141 C 0.45215(6) 0.81179(6) 0.24988(4) 0.01857(11) Uani 1 1 d . . . . .
C142 C 0.33735(7) 0.80013(7) 0.22240(4) 0.02528(14) Uani 1 1 d . . . . .
H142 H 0.301341 0.765432 0.174128 0.030 Uiso 1 1 calc R U . . .
C143 C 0.27522(9) 0.83932(9) 0.26568(6) 0.03447(19) Uani 1 1 d . . . . .
H143 H 0.196671 0.831397 0.247047 0.041 Uiso 1 1 calc R U . . .
C144 C 0.32827(10) 0.89011(8) 0.33624(6) 0.0367(2) Uani 1 1 d . . . . .
H144 H 0.286682 0.919266 0.365633 0.044 Uiso 1 1 calc R U . . .
C145 C 0.44169(9) 0.89830(8) 0.36380(5) 0.03349(18) Uani 1 1 d . . . . .
H145 H 0.477062 0.931184 0.412240 0.040 Uiso 1 1 calc R U . . .
C146 C 0.50418(7) 0.85838(6) 0.32063(4) 0.02483(14) Uani 1 1 d . . . . .
H146 H 0.581675 0.863093 0.339539 0.030 Uiso 1 1 calc R U . . .
C1S C 1.06675(7) 0.60321(7) 0.50370(4) 0.02427(13) Uani 1 1 d . . . . .
H1S H 1.112655 0.674100 0.506305 0.029 Uiso 1 1 calc R U . . .
C2S C 0.96641(7) 0.54762(7) 0.44985(4) 0.02357(13) Uani 1 1 d . . . . .
H2S H 0.943715 0.580312 0.415701 0.028 Uiso 1 1 calc R U . . .
C3S C 0.89952(7) 0.44420(7) 0.44616(4) 0.02450(14) Uani 1 1 d . . . . .
H3S H 0.830767 0.405785 0.409448 0.029 Uiso 1 1 calc R U . . .
C4S C 0.10075(8) 0.07857(8) 0.04529(5) 0.03351(19) Uani 1 1 d . . . . .
H4S H 0.169642 0.132243 0.076322 0.040 Uiso 1 1 calc R U . . .
C5S C 0.10507(8) -0.01311(9) -0.00351(5) 0.03401(19) Uani 1 1 d . . . . .
H5S H 0.177090 -0.022340 -0.006139 0.041 Uiso 1 1 calc R U . . .
C6S C 0.00424(10) -0.09194(8) -0.04880(5) 0.03411(18) Uani 1 1 d . . . . .
H6S H 0.007500 -0.155031 -0.082188 0.041 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0007 0.0007 '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 0.0003 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0019 0.0015 '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
C71 B1 C61 114.30(6) . . ?
C71 B1 C91 115.89(6) . . ?
C61 B1 C91 129.81(6) . . ?
C75 B2 C81 114.53(6) . . ?
C75 B2 C101 115.61(6) . . ?
C81 B2 C101 129.86(6) . . ?
C26 N1 C42 125.22(6) . . ?
C26 N1 C52 124.91(6) . . ?
C42 N1 C52 109.52(6) . . ?
C22 N2 C16 123.95(6) . . ?
C22 N2 C111 118.40(6) . . ?
C16 N2 C111 117.60(6) . . ?
C24 N3 C32 123.88(6) . . ?
C24 N3 C121 118.36(6) . . ?
C32 N3 C121 117.76(6) . . ?
C12 C11 C16 117.15(6) . . ?
C12 C11 B3 124.32(7) . . ?
C16 C11 B3 118.52(6) . . ?
C13 C12 C11 122.95(7) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C14 118.60(7) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 120.75(7) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.48(7) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
N2 C16 C15 118.78(6) . . ?
N2 C16 C11 121.37(6) . . ?
C15 C16 C11 119.85(6) . . ?
C26 C21 C22 115.31(6) . . ?
C26 C21 B3 122.56(6) . . ?
C22 C21 B3 122.13(6) . . ?
N2 C22 C23 120.04(6) . . ?
N2 C22 C21 118.45(6) . . ?
C23 C22 C21 121.48(6) . . ?
C22 C23 C24 120.24(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
N3 C24 C23 119.95(6) . . ?
N3 C24 C25 118.72(6) . . ?
C23 C24 C25 121.32(6) . . ?
C26 C25 C24 115.37(6) . . ?
C26 C25 B4 122.42(6) . . ?
C24 C25 B4 122.22(6) . . ?
N1 C26 C25 117.13(6) . . ?
N1 C26 C21 116.67(6) . . ?
C25 C26 C21 126.19(6) . . ?
C36 C31 C32 116.74(6) . . ?
C36 C31 B4 124.19(6) . . ?
C32 C31 B4 119.05(6) . . ?
C33 C32 N3 118.22(6) . . ?
C33 C32 C31 120.36(6) . . ?
N3 C32 C31 121.42(6) . . ?
C34 C33 C32 120.55(7) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.35(7) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 119.00(7) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C31 122.97(7) . . ?
C35 C36 H36 118.5 . . ?
C31 C36 H36 118.5 . . ?
C42 C41 C46 113.11(6) . . ?
C42 C41 B3 114.60(6) . . ?
C46 C41 B3 132.21(6) . . ?
N1 C42 C41 124.53(6) . . ?
N1 C42 C43 108.81(6) . . ?
C41 C42 C43 126.63(6) . . ?
C44 C43 C42 117.63(7) . . ?
C44 C43 C53 135.95(7) . . ?
C42 C43 C53 106.40(6) . . ?
C43 C44 C45 118.19(7) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
C46 C45 C44 122.28(7) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C45 C46 C41 122.16(7) . . ?
C45 C46 H46 118.9 . . ?
C41 C46 H46 118.9 . . ?
C52 C51 C56 112.95(6) . . ?
C52 C51 B4 114.66(6) . . ?
C56 C51 B4 132.34(6) . . ?
N1 C52 C51 124.66(6) . . ?
N1 C52 C53 108.50(6) . . ?
C51 C52 C53 126.83(6) . . ?
C54 C53 C52 117.54(7) . . ?
C54 C53 C43 135.69(7) . . ?
C52 C53 C43 106.77(6) . . ?
C53 C54 C55 118.41(7) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 H54 120.8 . . ?
C56 C55 C54 122.01(7) . . ?
C56 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
C55 C56 C51 122.25(7) . . ?
C55 C56 H56 118.9 . . ?
C51 C56 H56 118.9 . . ?
C112 C111 C116 120.77(7) . . ?
C112 C111 N2 119.64(7) . . ?
C116 C111 N2 119.58(6) . . ?
C111 C112 C113 119.10(8) . . ?
C111 C112 H112 120.4 . . ?
C113 C112 H112 120.4 . . ?
C114 C113 C112 120.53(8) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C115 C114 C113 120.03(8) . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 119.84(8) . . ?
C114 C115 H115 120.1 . . ?
C116 C115 H115 120.1 . . ?
C111 C116 C115 119.71(7) . . ?
C111 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
C122 C121 C126 120.62(8) . . ?
C122 C121 N3 119.99(8) . . ?
C126 C121 N3 119.38(7) . . ?
C121 C122 C123 118.69(12) . . ?
C121 C122 H122 120.7 . . ?
C123 C122 H122 120.7 . . ?
C124 C123 C122 120.53(11) . . ?
C124 C123 H123 119.7 . . ?
C122 C123 H123 119.7 . . ?
C125 C124 C123 120.17(9) . . ?
C125 C124 H124 119.9 . . ?
C123 C124 H124 119.9 . . ?
C124 C125 C126 119.96(12) . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C121 C126 C125 120.01(10) . . ?
C121 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C21 B3 C11 114.57(6) . . ?
C21 B3 C41 115.82(6) . . ?
C11 B3 C41 129.52(6) . . ?
C25 B4 C31 114.50(6) . . ?
C25 B4 C51 115.86(6) . . ?
C31 B4 C51 129.61(6) . . ?
C76 N4 C92 125.21(6) . . ?
C76 N4 C102 125.05(6) . . ?
C92 N4 C102 109.74(5) . . ?
C72 N5 C62 123.78(6) . . ?
C72 N5 C131 117.81(6) . . ?
C62 N5 C131 118.41(5) . . ?
C74 N6 C82 124.04(6) . . ?
C74 N6 C141 117.82(6) . . ?
C82 N6 C141 118.09(6) . . ?
C66 C61 C62 116.76(6) . . ?
C66 C61 B1 124.07(6) . . ?
C62 C61 B1 119.17(6) . . ?
N5 C62 C63 118.59(6) . . ?
N5 C62 C61 121.33(6) . . ?
C63 C62 C61 120.08(6) . . ?
C64 C63 C62 120.50(7) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 120.69(7) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 118.69(7) . . ?
C66 C65 H65 120.7 . . ?
C64 C65 H65 120.7 . . ?
C65 C66 C61 123.24(7) . . ?
C65 C66 H66 118.4 . . ?
C61 C66 H66 118.4 . . ?
C76 C71 C72 115.22(6) . . ?
C76 C71 B1 122.60(6) . . ?
C72 C71 B1 122.17(6) . . ?
N5 C72 C73 119.32(6) . . ?
N5 C72 C71 119.08(6) . . ?
C73 C72 C71 121.58(6) . . ?
C72 C73 C74 120.20(6) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
N6 C74 C73 119.26(6) . . ?
N6 C74 C75 118.96(6) . . ?
C73 C74 C75 121.76(6) . . ?
C76 C75 C74 115.00(6) . . ?
C76 C75 B2 122.87(6) . . ?
C74 C75 B2 122.12(6) . . ?
N4 C76 C75 116.86(6) . . ?
N4 C76 C71 116.94(6) . . ?
C75 C76 C71 126.19(6) . . ?
C86 C81 C82 116.97(6) . . ?
C86 C81 B2 124.16(6) . . ?
C82 C81 B2 118.86(6) . . ?
C83 C82 N6 118.48(6) . . ?
C83 C82 C81 120.15(6) . . ?
N6 C82 C81 121.36(6) . . ?
C84 C83 C82 120.35(7) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C83 C84 C85 120.70(7) . . ?
C83 C84 H84 119.6 . . ?
C85 C84 H84 119.6 . . ?
C86 C85 C84 118.82(7) . . ?
C86 C85 H85 120.6 . . ?
C84 C85 H85 120.6 . . ?
C85 C86 C81 123.00(7) . . ?
C85 C86 H86 118.5 . . ?
C81 C86 H86 118.5 . . ?
C92 C91 C96 112.82(6) . . ?
C92 C91 B1 114.75(6) . . ?
C96 C91 B1 132.42(6) . . ?
N4 C92 C91 124.57(6) . . ?
N4 C92 C93 108.54(6) . . ?
C91 C92 C93 126.89(6) . . ?
C94 C93 C92 117.35(6) . . ?
C94 C93 C103 135.83(6) . . ?
C92 C93 C103 106.78(6) . . ?
C93 C94 C95 118.59(6) . . ?
C93 C94 H94 120.7 . . ?
C95 C94 H94 120.7 . . ?
C96 C95 C94 121.96(7) . . ?
C96 C95 H95 119.0 . . ?
C94 C95 H95 119.0 . . ?
C95 C96 C91 122.35(7) . . ?
C95 C96 H96 118.8 . . ?
C91 C96 H96 118.8 . . ?
C102 C101 C106 113.02(6) . . ?
C102 C101 B2 114.89(6) . . ?
C106 C101 B2 132.09(6) . . ?
N4 C102 C101 124.71(6) . . ?
N4 C102 C103 108.53(6) . . ?
C101 C102 C103 126.75(6) . . ?
C104 C103 C102 117.52(6) . . ?
C104 C103 C93 136.08(6) . . ?
C102 C103 C93 106.40(6) . . ?
C103 C104 C105 118.23(6) . . ?
C103 C104 H104 120.9 . . ?
C105 C104 H104 120.9 . . ?
C106 C105 C104 122.21(6) . . ?
C106 C105 H105 118.9 . . ?
C104 C105 H105 118.9 . . ?
C105 C106 C101 122.26(6) . . ?
C105 C106 H106 118.9 . . ?
C101 C106 H106 118.9 . . ?
C136 C131 C132 120.49(7) . . ?
C136 C131 N5 119.84(6) . . ?
C132 C131 N5 119.66(6) . . ?
C131 C132 C133 119.64(7) . . ?
C131 C132 H132 120.2 . . ?
C133 C132 H132 120.2 . . ?
C134 C133 C132 120.14(7) . . ?
C134 C133 H133 119.9 . . ?
C132 C133 H133 119.9 . . ?
C135 C134 C133 119.91(7) . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C136 120.26(8) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C131 C136 C135 119.55(7) . . ?
C131 C136 H136 120.2 . . ?
C135 C136 H136 120.2 . . ?
C146 C141 C142 120.43(7) . . ?
C146 C141 N6 119.96(7) . . ?
C142 C141 N6 119.61(6) . . ?
C141 C142 C143 119.88(8) . . ?
C141 C142 H142 120.1 . . ?
C143 C142 H142 120.1 . . ?
C144 C143 C142 119.86(9) . . ?
C144 C143 H143 120.1 . . ?
C142 C143 H143 120.1 . . ?
C145 C144 C143 120.10(8) . . ?
C145 C144 H144 120.0 . . ?
C143 C144 H144 120.0 . . ?
C144 C145 C146 120.22(8) . . ?
C144 C145 H145 119.9 . . ?
C146 C145 H145 119.9 . . ?
C141 C146 C145 119.43(8) . . ?
C141 C146 H146 120.3 . . ?
C145 C146 H146 120.3 . . ?
C2S C1S C3S 120.44(7) . 2_766 ?
C2S C1S H1S 119.8 . . ?
C3S C1S H1S 119.8 2_766 . ?
C3S C2S C1S 119.69(7) . . ?
C3S C2S H2S 120.2 . . ?
C1S C2S H2S 120.2 . . ?
C2S C3S C1S 119.87(7) . 2_766 ?
C2S C3S H3S 120.1 . . ?
C1S C3S H3S 120.1 2_766 . ?
C5S C4S C6S 119.75(9) . 2 ?
C5S C4S H4S 120.1 . . ?
C6S C4S H4S 120.1 2 . ?
C4S C5S C6S 120.17(9) . . ?
C4S C5S H5S 119.9 . . ?
C6S C5S H5S 119.9 . . ?
C4S C6S C5S 120.08(9) 2 . ?
C4S C6S H6S 120.0 2 . ?
C5S C6S H6S 120.0 . . ?
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
B1 C71 1.5191(10) . ?
B1 C61 1.5430(10) . ?
B1 C91 1.5624(10) . ?
B2 C75 1.5224(10) . ?
B2 C81 1.5420(10) . ?
B2 C101 1.5626(10) . ?
N1 C26 1.3735(8) . ?
N1 C42 1.3845(9) . ?
N1 C52 1.3894(8) . ?
N2 C22 1.3942(8) . ?
N2 C16 1.4067(9) . ?
N2 C111 1.4393(9) . ?
N3 C24 1.3881(9) . ?
N3 C32 1.4128(9) . ?
N3 C121 1.4382(9) . ?
C11 C12 1.4089(10) . ?
C11 C16 1.4205(10) . ?
C11 B3 1.5416(10) . ?
C12 C13 1.3855(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.3976(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.3822(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.4118(9) . ?
C15 H15 0.9500 . ?
C21 C26 1.4136(9) . ?
C21 C22 1.4223(9) . ?
C21 B3 1.5193(10) . ?
C22 C23 1.4046(9) . ?
C23 C24 1.4105(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.4234(9) . ?
C25 C26 1.4094(9) . ?
C25 B4 1.5238(10) . ?
C31 C36 1.4127(9) . ?
C31 C32 1.4177(10) . ?
C31 B4 1.5367(10) . ?
C32 C33 1.4072(10) . ?
C33 C34 1.3843(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.3956(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.3820(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.4017(9) . ?
C41 C46 1.4126(10) . ?
C41 B3 1.5601(10) . ?
C42 C43 1.4143(10) . ?
C43 C44 1.3903(10) . ?
C43 C53 1.4585(10) . ?
C44 C45 1.4016(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.3969(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.3966(9) . ?
C51 C56 1.4167(9) . ?
C51 B4 1.5646(10) . ?
C52 C53 1.4127(10) . ?
C53 C54 1.3901(10) . ?
C54 C55 1.3989(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.3973(11) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C111 C112 1.3891(10) . ?
C111 C116 1.3905(10) . ?
C112 C113 1.3931(12) . ?
C112 H112 0.9500 . ?
C113 C114 1.3896(14) . ?
C113 H113 0.9500 . ?
C114 C115 1.3886(13) . ?
C114 H114 0.9500 . ?
C115 C116 1.3946(11) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.3826(12) . ?
C121 C126 1.3914(12) . ?
C122 C123 1.4043(17) . ?
C122 H122 0.9500 . ?
C123 C124 1.390(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.372(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.3930(13) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
N4 C76 1.3728(8) . ?
N4 C92 1.3840(8) . ?
N4 C102 1.3880(8) . ?
N5 C72 1.3928(8) . ?
N5 C62 1.4031(9) . ?
N5 C131 1.4427(9) . ?
N6 C74 1.3860(8) . ?
N6 C82 1.4088(9) . ?
N6 C141 1.4387(9) . ?
C61 C66 1.4096(9) . ?
C61 C62 1.4221(9) . ?
C62 C63 1.4149(9) . ?
C63 C64 1.3807(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.3965(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.3855(10) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.4136(9) . ?
C71 C72 1.4210(9) . ?
C72 C73 1.3996(9) . ?
C73 C74 1.4046(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.4208(9) . ?
C75 C76 1.4117(9) . ?
C81 C86 1.4102(9) . ?
C81 C82 1.4211(9) . ?
C82 C83 1.4078(9) . ?
C83 C84 1.3855(10) . ?
C83 H83 0.9500 . ?
C84 C85 1.3946(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.3813(10) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C92 1.4013(9) . ?
C91 C96 1.4128(9) . ?
C92 C93 1.4128(9) . ?
C93 C94 1.3870(9) . ?
C93 C103 1.4594(10) . ?
C94 C95 1.3996(11) . ?
C94 H94 0.9500 . ?
C95 C96 1.3967(10) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C101 C102 1.3972(9) . ?
C101 C106 1.4142(9) . ?
C102 C103 1.4153(9) . ?
C103 C104 1.3922(9) . ?
C104 C105 1.3989(10) . ?
C104 H104 0.9500 . ?
C105 C106 1.3964(10) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C131 C136 1.3878(10) . ?
C131 C132 1.3903(10) . ?
C132 C133 1.3931(10) . ?
C132 H132 0.9500 . ?
C133 C134 1.3889(12) . ?
C133 H133 0.9500 . ?
C134 C135 1.3886(13) . ?
C134 H134 0.9500 . ?
C135 C136 1.3939(11) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C146 1.3869(10) . ?
C141 C142 1.3891(10) . ?
C142 C143 1.3905(11) . ?
C142 H142 0.9500 . ?
C143 C144 1.3894(16) . ?
C143 H143 0.9500 . ?
C144 C145 1.3852(16) . ?
C144 H144 0.9500 . ?
C145 C146 1.3957(12) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C1S C2S 1.3885(11) . ?
C1S C3S 1.3906(11) 2_766 ?
C1S H1S 0.9500 . ?
C2S C3S 1.3864(11) . ?
C2S H2S 0.9500 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3814(15) . ?
C4S C6S 1.3831(15) 2 ?
C4S H4S 0.9500 . ?
C5S C6S 1.3909(15) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
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
C16 C11 C12 C13 -2.81(11) . . . . ?
B3 C11 C12 C13 176.06(7) . . . . ?
C11 C12 C13 C14 -1.10(12) . . . . ?
C12 C13 C14 C15 2.65(12) . . . . ?
C13 C14 C15 C16 -0.18(12) . . . . ?
C22 N2 C16 C15 -176.67(6) . . . . ?
C111 N2 C16 C15 0.63(9) . . . . ?
C22 N2 C16 C11 3.60(10) . . . . ?
C111 N2 C16 C11 -179.11(6) . . . . ?
C14 C15 C16 N2 176.40(7) . . . . ?
C14 C15 C16 C11 -3.87(11) . . . . ?
C12 C11 C16 N2 -175.05(6) . . . . ?
B3 C11 C16 N2 6.02(10) . . . . ?
C12 C11 C16 C15 5.22(10) . . . . ?
B3 C11 C16 C15 -173.71(6) . . . . ?
C16 N2 C22 C23 173.41(6) . . . . ?
C111 N2 C22 C23 -3.86(10) . . . . ?
C16 N2 C22 C21 -8.34(10) . . . . ?
C111 N2 C22 C21 174.39(6) . . . . ?
C26 C21 C22 N2 -176.62(6) . . . . ?
B3 C21 C22 N2 3.23(10) . . . . ?
C26 C21 C22 C23 1.61(10) . . . . ?
B3 C21 C22 C23 -178.55(6) . . . . ?
N2 C22 C23 C24 179.28(6) . . . . ?
C21 C22 C23 C24 1.08(11) . . . . ?
C32 N3 C24 C23 -177.28(6) . . . . ?
C121 N3 C24 C23 1.87(10) . . . . ?
C32 N3 C24 C25 3.45(10) . . . . ?
C121 N3 C24 C25 -177.40(7) . . . . ?
C22 C23 C24 N3 178.10(6) . . . . ?
C22 C23 C24 C25 -2.65(11) . . . . ?
N3 C24 C25 C26 -179.41(6) . . . . ?
C23 C24 C25 C26 1.33(10) . . . . ?
N3 C24 C25 B4 0.83(10) . . . . ?
C23 C24 C25 B4 -178.43(6) . . . . ?
C42 N1 C26 C25 175.93(6) . . . . ?
C52 N1 C26 C25 3.46(10) . . . . ?
C42 N1 C26 C21 -3.19(10) . . . . ?
C52 N1 C26 C21 -175.67(6) . . . . ?
C24 C25 C26 N1 -177.39(6) . . . . ?
B4 C25 C26 N1 2.37(10) . . . . ?
C24 C25 C26 C21 1.64(10) . . . . ?
B4 C25 C26 C21 -178.60(6) . . . . ?
C22 C21 C26 N1 175.96(6) . . . . ?
B3 C21 C26 N1 -3.89(10) . . . . ?
C22 C21 C26 C25 -3.08(10) . . . . ?
B3 C21 C26 C25 177.08(6) . . . . ?
C24 N3 C32 C33 175.97(7) . . . . ?
C121 N3 C32 C33 -3.18(10) . . . . ?
C24 N3 C32 C31 -4.22(11) . . . . ?
C121 N3 C32 C31 176.63(7) . . . . ?
C36 C31 C32 C33 -0.97(10) . . . . ?
B4 C31 C32 C33 -179.62(7) . . . . ?
C36 C31 C32 N3 179.22(6) . . . . ?
B4 C31 C32 N3 0.57(10) . . . . ?
N3 C32 C33 C34 -179.90(7) . . . . ?
C31 C32 C33 C34 0.28(11) . . . . ?
C32 C33 C34 C35 0.44(12) . . . . ?
C33 C34 C35 C36 -0.43(12) . . . . ?
C34 C35 C36 C31 -0.33(12) . . . . ?
C32 C31 C36 C35 1.01(11) . . . . ?
B4 C31 C36 C35 179.58(7) . . . . ?
C26 N1 C42 C41 5.35(11) . . . . ?
C52 N1 C42 C41 178.81(6) . . . . ?
C26 N1 C42 C43 -172.78(6) . . . . ?
C52 N1 C42 C43 0.68(8) . . . . ?
C46 C41 C42 N1 -177.15(6) . . . . ?
B3 C41 C42 N1 -0.12(10) . . . . ?
C46 C41 C42 C43 0.64(10) . . . . ?
B3 C41 C42 C43 177.68(6) . . . . ?
N1 C42 C43 C44 178.14(6) . . . . ?
C41 C42 C43 C44 0.06(11) . . . . ?
N1 C42 C43 C53 -0.49(7) . . . . ?
C41 C42 C43 C53 -178.58(6) . . . . ?
C42 C43 C44 C45 -0.62(10) . . . . ?
C53 C43 C44 C45 177.50(7) . . . . ?
C43 C44 C45 C46 0.46(11) . . . . ?
C44 C45 C46 C41 0.30(11) . . . . ?
C42 C41 C46 C45 -0.80(10) . . . . ?
B3 C41 C46 C45 -177.16(7) . . . . ?
C26 N1 C52 C51 -6.12(11) . . . . ?
C42 N1 C52 C51 -179.60(6) . . . . ?
C26 N1 C52 C53 172.90(6) . . . . ?
C42 N1 C52 C53 -0.59(7) . . . . ?
C56 C51 C52 N1 -179.90(6) . . . . ?
B4 C51 C52 N1 2.35(10) . . . . ?
C56 C51 C52 C53 1.26(10) . . . . ?
B4 C51 C52 C53 -176.48(6) . . . . ?
N1 C52 C53 C54 -179.61(6) . . . . ?
C51 C52 C53 C54 -0.62(11) . . . . ?
N1 C52 C53 C43 0.27(7) . . . . ?
C51 C52 C53 C43 179.26(7) . . . . ?
C44 C43 C53 C54 1.72(15) . . . . ?
C42 C43 C53 C54 179.98(8) . . . . ?
C44 C43 C53 C52 -178.13(8) . . . . ?
C42 C43 C53 C52 0.14(7) . . . . ?
C52 C53 C54 C55 -0.33(10) . . . . ?
C43 C53 C54 C55 179.84(7) . . . . ?
C53 C54 C55 C56 0.51(11) . . . . ?
C54 C55 C56 C51 0.22(11) . . . . ?
C52 C51 C56 C55 -1.03(10) . . . . ?
B4 C51 C56 C55 176.20(7) . . . . ?
C22 N2 C111 C112 84.35(8) . . . . ?
C16 N2 C111 C112 -93.10(8) . . . . ?
C22 N2 C111 C116 -97.05(8) . . . . ?
C16 N2 C111 C116 85.51(8) . . . . ?
C116 C111 C112 C113 0.59(11) . . . . ?
N2 C111 C112 C113 179.18(7) . . . . ?
C111 C112 C113 C114 -1.61(13) . . . . ?
C112 C113 C114 C115 1.30(13) . . . . ?
C113 C114 C115 C116 0.03(13) . . . . ?
C112 C111 C116 C115 0.72(11) . . . . ?
N2 C111 C116 C115 -177.87(7) . . . . ?
C114 C115 C116 C111 -1.03(12) . . . . ?
C24 N3 C121 C122 -94.17(9) . . . . ?
C32 N3 C121 C122 85.04(9) . . . . ?
C24 N3 C121 C126 86.67(9) . . . . ?
C32 N3 C121 C126 -94.13(9) . . . . ?
C126 C121 C122 C123 -1.59(13) . . . . ?
N3 C121 C122 C123 179.25(8) . . . . ?
C121 C122 C123 C124 0.41(16) . . . . ?
C122 C123 C124 C125 0.59(17) . . . . ?
C123 C124 C125 C126 -0.41(16) . . . . ?
C122 C121 C126 C125 1.79(13) . . . . ?
N3 C121 C126 C125 -179.05(8) . . . . ?
C124 C125 C126 C121 -0.77(15) . . . . ?
C26 C21 B3 C11 -174.59(6) . . . . ?
C22 C21 B3 C11 5.58(9) . . . . ?
C26 C21 B3 C41 8.41(10) . . . . ?
C22 C21 B3 C41 -171.43(6) . . . . ?
C12 C11 B3 C21 171.15(6) . . . . ?
C16 C11 B3 C21 -10.00(9) . . . . ?
C12 C11 B3 C41 -12.35(11) . . . . ?
C16 C11 B3 C41 166.50(7) . . . . ?
C42 C41 B3 C21 -6.10(9) . . . . ?
C46 C41 B3 C21 170.22(7) . . . . ?
C42 C41 B3 C11 177.43(7) . . . . ?
C46 C41 B3 C11 -6.25(12) . . . . ?
C26 C25 B4 C31 176.30(6) . . . . ?
C24 C25 B4 C31 -3.96(10) . . . . ?
C26 C25 B4 C51 -5.43(10) . . . . ?
C24 C25 B4 C51 174.31(6) . . . . ?
C36 C31 B4 C25 -175.36(6) . . . . ?
C32 C31 B4 C25 3.19(9) . . . . ?
C36 C31 B4 C51 6.67(12) . . . . ?
C32 C31 B4 C51 -174.79(7) . . . . ?
C52 C51 B4 C25 2.96(9) . . . . ?
C56 C51 B4 C25 -174.23(7) . . . . ?
C52 C51 B4 C31 -179.08(7) . . . . ?
C56 C51 B4 C31 3.73(13) . . . . ?
C71 B1 C61 C66 -176.01(6) . . . . ?
C91 B1 C61 C66 4.00(11) . . . . ?
C71 B1 C61 C62 3.38(9) . . . . ?
C91 B1 C61 C62 -176.62(7) . . . . ?
C72 N5 C62 C63 177.79(6) . . . . ?
C131 N5 C62 C63 -2.92(9) . . . . ?
C72 N5 C62 C61 -1.87(10) . . . . ?
C131 N5 C62 C61 177.42(6) . . . . ?
C66 C61 C62 N5 177.30(6) . . . . ?
B1 C61 C62 N5 -2.12(10) . . . . ?
C66 C61 C62 C63 -2.35(10) . . . . ?
B1 C61 C62 C63 178.22(6) . . . . ?
N5 C62 C63 C64 -177.88(6) . . . . ?
C61 C62 C63 C64 1.78(11) . . . . ?
C62 C63 C64 C65 0.04(11) . . . . ?
C63 C64 C65 C66 -1.17(11) . . . . ?
C64 C65 C66 C61 0.51(12) . . . . ?
C62 C61 C66 C65 1.24(11) . . . . ?
B1 C61 C66 C65 -179.36(7) . . . . ?
C61 B1 C71 C76 -179.79(6) . . . . ?
C91 B1 C71 C76 0.21(9) . . . . ?
C61 B1 C71 C72 -1.06(9) . . . . ?
C91 B1 C71 C72 178.93(6) . . . . ?
C62 N5 C72 C73 -177.23(6) . . . . ?
C131 N5 C72 C73 3.47(9) . . . . ?
C62 N5 C72 C71 4.29(10) . . . . ?
C131 N5 C72 C71 -175.01(6) . . . . ?
C76 C71 C72 N5 176.19(6) . . . . ?
B1 C71 C72 N5 -2.63(10) . . . . ?
C76 C71 C72 C73 -2.26(9) . . . . ?
B1 C71 C72 C73 178.93(6) . . . . ?
N5 C72 C73 C74 -176.43(6) . . . . ?
C71 C72 C73 C74 2.01(10) . . . . ?
C82 N6 C74 C73 178.42(6) . . . . ?
C141 N6 C74 C73 -4.21(9) . . . . ?
C82 N6 C74 C75 -2.99(10) . . . . ?
C141 N6 C74 C75 174.38(6) . . . . ?
C72 C73 C74 N6 177.60(6) . . . . ?
C72 C73 C74 C75 -0.95(10) . . . . ?
N6 C74 C75 C76 -178.28(6) . . . . ?
C73 C74 C75 C76 0.27(9) . . . . ?
N6 C74 C75 B2 0.44(10) . . . . ?
C73 C74 C75 B2 178.99(6) . . . . ?
C81 B2 C75 C76 -178.95(6) . . . . ?
C101 B2 C75 C76 0.85(9) . . . . ?
C81 B2 C75 C74 2.43(9) . . . . ?
C101 B2 C75 C74 -177.77(6) . . . . ?
C92 N4 C76 C75 179.45(6) . . . . ?
C102 N4 C76 C75 -0.35(9) . . . . ?
C92 N4 C76 C71 -1.44(9) . . . . ?
C102 N4 C76 C71 178.76(6) . . . . ?
C74 C75 C76 N4 178.33(6) . . . . ?
B2 C75 C76 N4 -0.38(9) . . . . ?
C74 C75 C76 C71 -0.68(10) . . . . ?
B2 C75 C76 C71 -179.39(6) . . . . ?
C72 C71 C76 N4 -177.37(6) . . . . ?
B1 C71 C76 N4 1.44(9) . . . . ?
C72 C71 C76 C75 1.65(10) . . . . ?
B1 C71 C76 C75 -179.54(6) . . . . ?
C75 B2 C81 C86 177.82(6) . . . . ?
C101 B2 C81 C86 -1.94(11) . . . . ?
C75 B2 C81 C82 -3.04(9) . . . . ?
C101 B2 C81 C82 177.20(6) . . . . ?
C74 N6 C82 C83 -178.17(6) . . . . ?
C141 N6 C82 C83 4.47(9) . . . . ?
C74 N6 C82 C81 2.31(10) . . . . ?
C141 N6 C82 C81 -175.04(6) . . . . ?
C86 C81 C82 C83 0.60(10) . . . . ?
B2 C81 C82 C83 -178.60(6) . . . . ?
C86 C81 C82 N6 -179.89(6) . . . . ?
B2 C81 C82 N6 0.91(10) . . . . ?
N6 C82 C83 C84 179.70(7) . . . . ?
C81 C82 C83 C84 -0.77(11) . . . . ?
C82 C83 C84 C85 0.48(12) . . . . ?
C83 C84 C85 C86 -0.03(12) . . . . ?
C84 C85 C86 C81 -0.13(12) . . . . ?
C82 C81 C86 C85 -0.15(11) . . . . ?
B2 C81 C86 C85 179.00(7) . . . . ?
C71 B1 C91 C92 -1.89(9) . . . . ?
C61 B1 C91 C92 178.10(6) . . . . ?
C71 B1 C91 C96 177.99(7) . . . . ?
C61 B1 C91 C96 -2.02(12) . . . . ?
C76 N4 C92 C91 -0.45(10) . . . . ?
C102 N4 C92 C91 179.37(6) . . . . ?
C76 N4 C92 C93 -179.60(6) . . . . ?
C102 N4 C92 C93 0.23(7) . . . . ?
C96 C91 C92 N4 -177.79(6) . . . . ?
B1 C91 C92 N4 2.12(9) . . . . ?
C96 C91 C92 C93 1.19(10) . . . . ?
B1 C91 C92 C93 -178.90(6) . . . . ?
N4 C92 C93 C94 177.11(6) . . . . ?
C91 C92 C93 C94 -2.01(10) . . . . ?
N4 C92 C93 C103 -0.80(7) . . . . ?
C91 C92 C93 C103 -179.92(6) . . . . ?
C92 C93 C94 C95 1.08(10) . . . . ?
C103 C93 C94 C95 178.21(7) . . . . ?
C93 C94 C95 C96 0.42(11) . . . . ?
C94 C95 C96 C91 -1.27(12) . . . . ?
C92 C91 C96 C95 0.47(10) . . . . ?
B1 C91 C96 C95 -179.42(7) . . . . ?
C75 B2 C101 C102 -0.63(8) . . . . ?
C81 B2 C101 C102 179.14(6) . . . . ?
C75 B2 C101 C106 179.06(7) . . . . ?
C81 B2 C101 C106 -1.18(12) . . . . ?
C76 N4 C102 C101 0.56(10) . . . . ?
C92 N4 C102 C101 -179.26(6) . . . . ?
C76 N4 C102 C103 -179.71(6) . . . . ?
C92 N4 C102 C103 0.46(7) . . . . ?
C106 C101 C102 N4 -179.76(6) . . . . ?
B2 C101 C102 N4 -0.01(9) . . . . ?
C106 C101 C102 C103 0.56(10) . . . . ?
B2 C101 C102 C103 -179.69(6) . . . . ?
N4 C102 C103 C104 179.12(6) . . . . ?
C101 C102 C103 C104 -1.16(10) . . . . ?
N4 C102 C103 C93 -0.94(7) . . . . ?
C101 C102 C103 C93 178.78(6) . . . . ?
C94 C93 C103 C104 3.65(14) . . . . ?
C92 C93 C103 C104 -179.01(8) . . . . ?
C94 C93 C103 C102 -176.27(8) . . . . ?
C92 C93 C103 C102 1.06(7) . . . . ?
C102 C103 C104 C105 1.07(10) . . . . ?
C93 C103 C104 C105 -178.86(7) . . . . ?
C103 C104 C105 C106 -0.52(11) . . . . ?
C104 C105 C106 C101 -0.07(11) . . . . ?
C102 C101 C106 C105 0.07(10) . . . . ?
B2 C101 C106 C105 -179.62(7) . . . . ?
C72 N5 C131 C136 -95.70(8) . . . . ?
C62 N5 C131 C136 84.96(8) . . . . ?
C72 N5 C131 C132 84.36(8) . . . . ?
C62 N5 C131 C132 -94.98(8) . . . . ?
C136 C131 C132 C133 -0.63(11) . . . . ?
N5 C131 C132 C133 179.30(7) . . . . ?
C131 C132 C133 C134 -0.07(12) . . . . ?
C132 C133 C134 C135 0.42(13) . . . . ?
C133 C134 C135 C136 -0.07(14) . . . . ?
C132 C131 C136 C135 0.99(12) . . . . ?
N5 C131 C136 C135 -178.95(8) . . . . ?
C134 C135 C136 C131 -0.63(14) . . . . ?
C74 N6 C141 C146 96.29(8) . . . . ?
C82 N6 C141 C146 -86.18(8) . . . . ?
C74 N6 C141 C142 -84.24(8) . . . . ?
C82 N6 C141 C142 93.28(8) . . . . ?
C146 C141 C142 C143 2.54(12) . . . . ?
N6 C141 C142 C143 -176.92(7) . . . . ?
C141 C142 C143 C144 0.06(13) . . . . ?
C142 C143 C144 C145 -2.21(14) . . . . ?
C143 C144 C145 C146 1.78(14) . . . . ?
C142 C141 C146 C145 -2.97(11) . . . . ?
N6 C141 C146 C145 176.49(7) . . . . ?
C144 C145 C146 C141 0.81(13) . . . . ?
C3S C1S C2S C3S 0.02(14) 2_766 . . . ?
C1S C2S C3S C1S -0.03(14) . . . 2_766 ?
C6S C4S C5S C6S -0.23(15) 2 . . . ?
C4S C5S C6S C4S 0.23(15) . . . 2 ?
