#------------------------------------------------------------------------------
#$Date: 2026-02-28 02:28:36 +0100 (Sat 28 de Feb de 2026) $
#$Revision: 304661 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720381.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_7720381
loop_
_publ_author_name
'Mittag, Simon M.'
'Klopf, Jonas'
'Virovets, Alexander'
'Peresypkina, Eugenia V.'
'Lerner, Hans-Wolfram'
'Helten, Holger'
'Wagner, Matthias'
_publ_section_title
;
 Fraternal twins: B2O2- or B2N2-doped polycyclic π systems and their
 formation mechanism via regiodivergent Au-versus amine catalyzed
 cycloadditions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00412A
_journal_year                    2026
_chemical_formula_moiety         'C42 H52 B2 N4'
_chemical_formula_sum            'C42 H52 B2 N4'
_chemical_formula_weight         634.49
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2026-01-15 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                100.277(5)
_cell_angle_beta                 108.689(5)
_cell_angle_gamma                95.334(5)
_cell_formula_units_Z            2
_cell_length_a                   12.2058(7)
_cell_length_b                   12.3636(8)
_cell_length_c                   13.8361(8)
_cell_measurement_reflns_used    6895
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.7210
_cell_measurement_theta_min      2.6770
_cell_volume                     1920.7(2)
_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-2019/2 (Sheldrick, 2019)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0557
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19575
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.535
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96279
_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            colourless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0797P)²+0.4348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6352
_reflns_number_total             7857
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00412a2.cif
_cod_data_source_block           II-B2N4_wa3772_sm348-2
_cod_database_code               7720381
_shelx_shelxl_version_number     2019/3
_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   0.980
_shelx_estimated_absorpt_t_max   0.984
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
B1A B 0.48523(15) 0.17514(15) 0.27828(14) 0.0337(4) Uani 1 1 d . . . . .
N1A N 0.56300(13) 0.20448(11) 0.38001(11) 0.0401(3) Uani 1 1 d . . . . .
H1A H 0.590862 0.275944 0.404411 0.048 Uiso 1 1 calc R U . . .
N2A N 0.77376(13) 0.28003(13) 0.55258(11) 0.0446(4) Uani 1 1 d . . . . .
C1A C 0.48227(14) 0.42668(12) 0.36229(13) 0.0343(3) Uani 1 1 d . . . . .
C2A C 0.49308(14) 0.47346(13) 0.44979(13) 0.0360(4) Uani 1 1 d . . . . .
C4A C 0.60473(17) 0.13261(15) 0.45191(15) 0.0470(4) Uani 1 1 d . . . . .
H4AA H 0.584268 0.053994 0.412870 0.056 Uiso 1 1 calc R U . . .
H4AB H 0.565536 0.140897 0.504745 0.056 Uiso 1 1 calc R U . . .
C5A C 0.73627(18) 0.16154(16) 0.50651(15) 0.0501(5) Uani 1 1 d . . . . .
H5AA H 0.760612 0.119212 0.562112 0.060 Uiso 1 1 calc R U . . .
H5AB H 0.775606 0.138815 0.455454 0.060 Uiso 1 1 calc R U . . .
C6A C 0.7324(2) 0.3190(2) 0.63721(17) 0.0626(6) Uani 1 1 d . . . . .
H6AA H 0.760419 0.277842 0.692280 0.094 Uiso 1 1 calc R U . . .
H6AB H 0.646564 0.307050 0.611093 0.094 Uiso 1 1 calc R U . . .
H6AC H 0.762242 0.398658 0.665754 0.094 Uiso 1 1 calc R U . . .
C7A C 0.90069(19) 0.3068(2) 0.58767(19) 0.0708(7) Uani 1 1 d . . . . .
H7AA H 0.924745 0.387427 0.613866 0.106 Uiso 1 1 calc R U . . .
H7AB H 0.927628 0.282237 0.529017 0.106 Uiso 1 1 calc R U . . .
H7AC H 0.935309 0.268688 0.643791 0.106 Uiso 1 1 calc R U . . .
C11A C 0.45665(13) 0.26781(13) 0.21215(12) 0.0322(3) Uani 1 1 d . . . . .
C12A C 0.46389(13) 0.38301(13) 0.25409(12) 0.0323(3) Uani 1 1 d . . . . .
C13A C 0.44785(15) 0.45973(14) 0.18963(14) 0.0409(4) Uani 1 1 d . . . . .
H13A H 0.454414 0.536502 0.219432 0.049 Uiso 1 1 calc R U . . .
C14A C 0.42251(17) 0.42500(17) 0.08291(15) 0.0481(4) Uani 1 1 d . . . . .
H14A H 0.412805 0.477508 0.039580 0.058 Uiso 1 1 calc R U . . .
C15A C 0.41152(17) 0.31274(17) 0.04022(14) 0.0478(4) Uani 1 1 d . . . . .
H15A H 0.392962 0.287873 -0.033062 0.057 Uiso 1 1 calc R U . . .
C16A C 0.42731(15) 0.23678(15) 0.10333(13) 0.0410(4) Uani 1 1 d . . . . .
H16A H 0.417916 0.160116 0.071724 0.049 Uiso 1 1 calc R U . . .
C21A C 0.42976(14) 0.04832(13) 0.22660(12) 0.0338(3) Uani 1 1 d . . . . .
C22A C 0.32302(14) 0.00361(13) 0.23307(12) 0.0341(3) Uani 1 1 d . . . . .
C23A C 0.27369(16) -0.10702(14) 0.18569(13) 0.0410(4) Uani 1 1 d . . . . .
H23A H 0.201592 -0.135810 0.191297 0.049 Uiso 1 1 calc R U . . .
C24A C 0.32644(18) -0.17619(14) 0.13075(13) 0.0460(4) Uani 1 1 d . . . . .
C25A C 0.43214(19) -0.13254(15) 0.12560(15) 0.0511(5) Uani 1 1 d . . . . .
H25A H 0.470100 -0.179240 0.088865 0.061 Uiso 1 1 calc R U . . .
C26A C 0.48527(16) -0.02259(15) 0.17223(14) 0.0439(4) Uani 1 1 d . . . . .
C27A C 0.26039(17) 0.07543(16) 0.29079(17) 0.0501(5) Uani 1 1 d . . . . .
H27D H 0.277091 0.061181 0.361131 0.075 Uiso 1 1 calc R U . . .
H27E H 0.175778 0.057682 0.252657 0.075 Uiso 1 1 calc R U . . .
H27F H 0.287596 0.154094 0.296097 0.075 Uiso 1 1 calc R U . . .
C28A C 0.2702(2) -0.29593(16) 0.07774(18) 0.0681(6) Uani 1 1 d . . . . .
H28D H 0.185089 -0.302866 0.060601 0.102 Uiso 1 1 calc R U . . .
H28E H 0.301115 -0.344823 0.124974 0.102 Uiso 1 1 calc R U . . .
H28F H 0.287962 -0.317438 0.013406 0.102 Uiso 1 1 calc R U . . .
C29A C 0.6023(2) 0.01990(19) 0.1658(2) 0.0672(6) Uani 1 1 d . . . . .
H29D H 0.593722 0.080000 0.127680 0.101 Uiso 1 1 calc R U . . .
H29E H 0.629948 -0.040989 0.129008 0.101 Uiso 1 1 calc R U . . .
H29F H 0.659183 0.048257 0.236596 0.101 Uiso 1 1 calc R U . . .
B1B B 0.99980(16) 0.75901(14) 0.70770(14) 0.0325(4) Uani 1 1 d . . . . .
N1B N 0.92538(14) 0.74685(11) 0.60636(11) 0.0416(3) Uani 1 1 d . . . . .
H1B H 0.915701 0.808915 0.584189 0.050 Uiso 1 1 calc R U . . .
N2B N 0.73467(14) 0.75553(13) 0.42504(12) 0.0474(4) Uani 1 1 d . . . . .
C1B C 1.03241(15) 0.98346(13) 0.63908(12) 0.0357(4) Uani 1 1 d . . . . .
C2B C 1.01206(16) 0.99468(13) 0.55075(13) 0.0392(4) Uani 1 1 d . . . . .
C4B C 0.8606(2) 0.64469(16) 0.53102(16) 0.0570(5) Uani 1 1 d . . . . .
H4BA H 0.858062 0.583506 0.568072 0.068 Uiso 0.75 1 calc R U P A 1
H4BB H 0.901270 0.623995 0.480651 0.068 Uiso 0.75 1 calc R U P A 1
H4BC H 0.918116 0.596312 0.521210 0.068 Uiso 0.25 1 calc R U P B 2
H4BD H 0.811216 0.605844 0.562905 0.068 Uiso 0.25 1 calc R U P B 2
C5B1 C 0.7400(2) 0.65908(19) 0.47395(19) 0.0424(5) Uani 0.75 1 d . . P C 1
H5BA H 0.700825 0.590930 0.419005 0.051 Uiso 0.75 1 calc R U P C 1
H5BB H 0.696103 0.667797 0.523132 0.051 Uiso 0.75 1 calc R U P C 1
C6B1 C 0.6163(4) 0.7870(4) 0.4022(3) 0.0792(13) Uani 0.75 1 d . . P C 1
H6BA H 0.614040 0.853667 0.372876 0.119 Uiso 0.75 1 calc R U P C 1
H6BB H 0.598277 0.802589 0.466947 0.119 Uiso 0.75 1 calc R U P C 1
H6BC H 0.558179 0.725659 0.351640 0.119 Uiso 0.75 1 calc R U P C 1
C7B1 C 0.7632(3) 0.7374(4) 0.3321(3) 0.0617(8) Uani 0.75 1 d . . P C 1
H7BA H 0.704819 0.678301 0.278719 0.093 Uiso 0.75 1 calc R U P C 1
H7BB H 0.840915 0.715220 0.347144 0.093 Uiso 0.75 1 calc R U P C 1
H7BC H 0.763550 0.806265 0.306275 0.093 Uiso 0.75 1 calc R U P C 1
C5B2 C 0.7878(8) 0.6527(7) 0.4312(7) 0.0565(19) Uiso 0.25 1 d . . P C 2
H5BC H 0.723702 0.588053 0.403868 0.068 Uiso 0.25 1 calc R U P C 2
H5BD H 0.834336 0.646331 0.384075 0.068 Uiso 0.25 1 calc R U P C 2
C6B2 C 0.6249(10) 0.7548(9) 0.4291(9) 0.052(3) Uiso 0.25 1 d . . P C 2
H6BD H 0.602928 0.828818 0.426610 0.077 Uiso 0.25 1 calc R U P C 2
H6BE H 0.623042 0.735408 0.494252 0.077 Uiso 0.25 1 calc R U P C 2
H6BF H 0.569411 0.699773 0.369295 0.077 Uiso 0.25 1 calc R U P C 2
C7B2 C 0.7334(14) 0.7753(13) 0.3179(12) 0.084(5) Uiso 0.25 1 d . . P C 2
H7BD H 0.811854 0.774343 0.313537 0.127 Uiso 0.25 1 calc R U P C 2
H7BE H 0.709890 0.847771 0.309754 0.127 Uiso 0.25 1 calc R U P C 2
H7BF H 0.677494 0.716377 0.262153 0.127 Uiso 0.25 1 calc R U P C 2
C11B C 1.05435(13) 0.87925(12) 0.78108(12) 0.0314(3) Uani 1 1 d . . . . .
C12B C 1.06172(13) 0.98003(13) 0.74701(12) 0.0317(3) Uani 1 1 d . . . . .
C13B C 1.09969(16) 1.08280(14) 0.81859(13) 0.0393(4) Uani 1 1 d . . . . .
H13B H 1.102567 1.149439 0.793687 0.047 Uiso 1 1 calc R U . . .
C14B C 1.13300(17) 1.08877(15) 0.92469(13) 0.0449(4) Uani 1 1 d . . . . .
H14B H 1.157738 1.158938 0.972737 0.054 Uiso 1 1 calc R U . . .
C15B C 1.12995(19) 0.99182(16) 0.96010(13) 0.0515(5) Uani 1 1 d . . . . .
H15B H 1.153809 0.994802 1.033098 0.062 Uiso 1 1 calc R U . . .
C16B C 1.09219(17) 0.88987(15) 0.88966(13) 0.0438(4) Uani 1 1 d . . . . .
H16B H 1.091948 0.824113 0.916199 0.053 Uiso 1 1 calc R U . . .
C21B C 1.02695(14) 0.65371(12) 0.75688(12) 0.0325(3) Uani 1 1 d . . . . .
C22B C 0.95168(14) 0.60731(13) 0.80292(12) 0.0356(3) Uani 1 1 d . . . . .
C23B C 0.97961(16) 0.51879(14) 0.85051(13) 0.0400(4) Uani 1 1 d . . . . .
H23B H 0.928240 0.488127 0.881267 0.048 Uiso 1 1 calc R U . . .
C24B C 1.08083(17) 0.47393(13) 0.85426(13) 0.0431(4) Uani 1 1 d . . . . .
C25B C 1.15402(16) 0.51977(14) 0.80907(14) 0.0432(4) Uani 1 1 d . . . . .
H25B H 1.223535 0.490011 0.811093 0.052 Uiso 1 1 calc R U . . .
C26B C 1.12903(14) 0.60835(13) 0.76060(13) 0.0377(4) Uani 1 1 d . . . . .
C27B C 0.84126(16) 0.65362(18) 0.80116(16) 0.0497(5) Uani 1 1 d . . . . .
H27A H 0.861303 0.732836 0.835624 0.075 Uiso 1 1 calc R U . . .
H27B H 0.800919 0.613317 0.838191 0.075 Uiso 1 1 calc R U . . .
H27C H 0.789761 0.644829 0.728524 0.075 Uiso 1 1 calc R U . . .
C28B C 1.1096(3) 0.37862(18) 0.90729(17) 0.0673(6) Uani 1 1 d . . . . .
H28A H 1.146796 0.407545 0.982896 0.101 Uiso 1 1 calc R U . . .
H28B H 1.163275 0.339079 0.880215 0.101 Uiso 1 1 calc R U . . .
H28C H 1.037358 0.327235 0.893237 0.101 Uiso 1 1 calc R U . . .
C29B C 1.21231(18) 0.65584(18) 0.71234(19) 0.0595(5) Uani 1 1 d . . . . .
H29A H 1.182314 0.625891 0.636571 0.089 Uiso 1 1 calc R U . . .
H29B H 1.289633 0.635242 0.742596 0.089 Uiso 1 1 calc R U . . .
H29C H 1.218944 0.737173 0.726573 0.089 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 0.0033 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
N1A B1A C11A 119.67(14) . . ?
N1A B1A C21A 119.89(15) . . ?
C11A B1A C21A 120.37(14) . . ?
B1A N1A C4A 128.42(15) . . ?
B1A N1A H1A 115.8 . . ?
C4A N1A H1A 115.8 . . ?
C6A N2A C7A 110.13(17) . . ?
C6A N2A C5A 113.61(16) . . ?
C7A N2A C5A 110.08(17) . . ?
C2A C1A C12A 172.83(18) . . ?
C1A C2A C2A 179.2(2) . 2_666 ?
N1A C4A C5A 110.97(16) . . ?
N1A C4A H4AA 109.4 . . ?
C5A C4A H4AA 109.4 . . ?
N1A C4A H4AB 109.4 . . ?
C5A C4A H4AB 109.4 . . ?
H4AA C4A H4AB 108.0 . . ?
N2A C5A C4A 112.10(15) . . ?
N2A C5A H5AA 109.2 . . ?
C4A C5A H5AA 109.2 . . ?
N2A C5A H5AB 109.2 . . ?
C4A C5A H5AB 109.2 . . ?
H5AA C5A H5AB 107.9 . . ?
N2A C6A H6AA 109.5 . . ?
N2A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
N2A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N2A C7A H7AA 109.5 . . ?
N2A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
N2A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C16A C11A C12A 115.86(15) . . ?
C16A C11A B1A 118.49(14) . . ?
C12A C11A B1A 125.57(14) . . ?
C13A C12A C11A 120.99(14) . . ?
C13A C12A C1A 116.21(14) . . ?
C11A C12A C1A 122.74(15) . . ?
C14A C13A C12A 120.74(16) . . ?
C14A C13A H13A 119.6 . . ?
C12A C13A H13A 119.6 . . ?
C15A C14A C13A 119.08(17) . . ?
C15A C14A H14A 120.5 . . ?
C13A C14A H14A 120.5 . . ?
C16A C15A C14A 120.43(16) . . ?
C16A C15A H15A 119.8 . . ?
C14A C15A H15A 119.8 . . ?
C15A C16A C11A 122.81(16) . . ?
C15A C16A H16A 118.6 . . ?
C11A C16A H16A 118.6 . . ?
C22A C21A C26A 117.99(15) . . ?
C22A C21A B1A 120.64(13) . . ?
C26A C21A B1A 121.37(14) . . ?
C23A C22A C21A 120.32(14) . . ?
C23A C22A C27A 119.48(15) . . ?
C21A C22A C27A 120.20(14) . . ?
C24A C23A C22A 121.96(17) . . ?
C24A C23A H23A 119.0 . . ?
C22A C23A H23A 119.0 . . ?
C25A C24A C23A 117.66(16) . . ?
C25A C24A C28A 121.10(18) . . ?
C23A C24A C28A 121.24(19) . . ?
C24A C25A C26A 122.48(16) . . ?
C24A C25A H25A 118.8 . . ?
C26A C25A H25A 118.8 . . ?
C25A C26A C21A 119.58(17) . . ?
C25A C26A C29A 120.10(15) . . ?
C21A C26A C29A 120.32(16) . . ?
C22A C27A H27D 109.5 . . ?
C22A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C22A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C24A C28A H28D 109.5 . . ?
C24A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C24A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26A C29A H29D 109.5 . . ?
C26A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C26A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N1B B1B C21B 120.98(14) . . ?
N1B B1B C11B 120.86(14) . . ?
C21B B1B C11B 118.04(13) . . ?
B1B N1B C4B 128.50(15) . . ?
B1B N1B H1B 115.7 . . ?
C4B N1B H1B 115.7 . . ?
C7B1 N2B C5B1 113.6(2) . . ?
C7B1 N2B C6B1 109.7(3) . . ?
C5B1 N2B C6B1 109.6(3) . . ?
C6B2 N2B C5B2 118.9(6) . . ?
C6B2 N2B C7B2 108.8(8) . . ?
C5B2 N2B C7B2 102.5(7) . . ?
C2B C1B C12B 174.97(17) . . ?
C1B C2B C2B 178.9(2) . 2_776 ?
C5B2 C4B N1B 118.5(4) . . ?
N1B C4B C5B1 110.89(17) . . ?
N1B C4B H4BA 109.5 . . ?
C5B1 C4B H4BA 109.5 . . ?
N1B C4B H4BB 109.5 . . ?
C5B1 C4B H4BB 109.5 . . ?
H4BA C4B H4BB 108.0 . . ?
C5B2 C4B H4BC 107.7 . . ?
N1B C4B H4BC 107.7 . . ?
C5B2 C4B H4BD 107.7 . . ?
N1B C4B H4BD 107.7 . . ?
H4BC C4B H4BD 107.1 . . ?
N2B C5B1 C4B 113.40(18) . . ?
N2B C5B1 H5BA 108.9 . . ?
C4B C5B1 H5BA 108.9 . . ?
N2B C5B1 H5BB 108.9 . . ?
C4B C5B1 H5BB 108.9 . . ?
H5BA C5B1 H5BB 107.7 . . ?
N2B C6B1 H6BA 109.5 . . ?
N2B C6B1 H6BB 109.5 . . ?
H6BA C6B1 H6BB 109.5 . . ?
N2B C6B1 H6BC 109.5 . . ?
H6BA C6B1 H6BC 109.5 . . ?
H6BB C6B1 H6BC 109.5 . . ?
N2B C7B1 H7BA 109.5 . . ?
N2B C7B1 H7BB 109.5 . . ?
H7BA C7B1 H7BB 109.5 . . ?
N2B C7B1 H7BC 109.5 . . ?
H7BA C7B1 H7BC 109.5 . . ?
H7BB C7B1 H7BC 109.5 . . ?
C4B C5B2 N2B 116.5(6) . . ?
C4B C5B2 H5BC 108.2 . . ?
N2B C5B2 H5BC 108.2 . . ?
C4B C5B2 H5BD 108.2 . . ?
N2B C5B2 H5BD 108.2 . . ?
H5BC C5B2 H5BD 107.3 . . ?
N2B C6B2 H6BD 109.5 . . ?
N2B C6B2 H6BE 109.5 . . ?
H6BD C6B2 H6BE 109.5 . . ?
N2B C6B2 H6BF 109.5 . . ?
H6BD C6B2 H6BF 109.5 . . ?
H6BE C6B2 H6BF 109.5 . . ?
N2B C7B2 H7BD 109.5 . . ?
N2B C7B2 H7BE 109.5 . . ?
H7BD C7B2 H7BE 109.5 . . ?
N2B C7B2 H7BF 109.5 . . ?
H7BD C7B2 H7BF 109.5 . . ?
H7BE C7B2 H7BF 109.5 . . ?
C16B C11B C12B 115.56(14) . . ?
C16B C11B B1B 118.51(14) . . ?
C12B C11B B1B 125.79(14) . . ?
C13B C12B C11B 121.10(14) . . ?
C13B C12B C1B 116.25(14) . . ?
C11B C12B C1B 122.65(14) . . ?
C14B C13B C12B 120.97(16) . . ?
C14B C13B H13B 119.5 . . ?
C12B C13B H13B 119.5 . . ?
C15B C14B C13B 119.12(15) . . ?
C15B C14B H14B 120.4 . . ?
C13B C14B H14B 120.4 . . ?
C14B C15B C16B 120.19(16) . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B H15B 119.9 . . ?
C15B C16B C11B 123.00(16) . . ?
C15B C16B H16B 118.5 . . ?
C11B C16B H16B 118.5 . . ?
C26B C21B C22B 118.44(15) . . ?
C26B C21B B1B 121.06(14) . . ?
C22B C21B B1B 120.42(14) . . ?
C23B C22B C21B 119.86(15) . . ?
C23B C22B C27B 119.85(15) . . ?
C21B C22B C27B 120.29(14) . . ?
C22B C23B C24B 121.69(16) . . ?
C22B C23B H23B 119.2 . . ?
C24B C23B H23B 119.2 . . ?
C25B C24B C23B 118.12(16) . . ?
C25B C24B C28B 121.30(18) . . ?
C23B C24B C28B 120.58(19) . . ?
C24B C25B C26B 121.90(15) . . ?
C24B C25B H25B 119.1 . . ?
C26B C25B H25B 119.1 . . ?
C25B C26B C21B 120.00(16) . . ?
C25B C26B C29B 119.87(16) . . ?
C21B C26B C29B 120.13(16) . . ?
C22B C27B H27A 109.5 . . ?
C22B C27B H27B 109.5 . . ?
H27A C27B H27B 109.5 . . ?
C22B C27B H27C 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C24B C28B H28A 109.5 . . ?
C24B C28B H28B 109.5 . . ?
H28A C28B H28B 109.5 . . ?
C24B C28B H28C 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C26B C29B H29A 109.5 . . ?
C26B C29B H29B 109.5 . . ?
H29A C29B H29B 109.5 . . ?
C26B C29B H29C 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 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
B1A N1A 1.383(2) . ?
B1A C11A 1.586(2) . ?
B1A C21A 1.588(2) . ?
N1A C4A 1.454(2) . ?
N1A H1A 0.8800 . ?
N2A C6A 1.442(3) . ?
N2A C7A 1.453(3) . ?
N2A C5A 1.455(2) . ?
C1A C2A 1.205(2) . ?
C1A C12A 1.434(2) . ?
C2A C2A 1.376(3) 2_666 ?
C4A C5A 1.515(3) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C11A C16A 1.402(2) . ?
C11A C12A 1.422(2) . ?
C12A C13A 1.399(2) . ?
C13A C14A 1.385(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.384(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.378(3) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C22A 1.403(2) . ?
C21A C26A 1.413(2) . ?
C22A C23A 1.392(2) . ?
C22A C27A 1.508(2) . ?
C23A C24A 1.381(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.380(3) . ?
C24A C28A 1.517(2) . ?
C25A C26A 1.393(3) . ?
C25A H25A 0.9500 . ?
C26A C29A 1.511(3) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
B1B N1B 1.377(2) . ?
B1B C21B 1.587(2) . ?
B1B C11B 1.590(2) . ?
N1B C4B 1.457(2) . ?
N1B H1B 0.8800 . ?
N2B C6B2 1.359(12) . ?
N2B C7B1 1.423(4) . ?
N2B C5B1 1.469(3) . ?
N2B C6B1 1.482(4) . ?
N2B C5B2 1.484(9) . ?
N2B C7B2 1.541(15) . ?
C1B C2B 1.203(2) . ?
C1B C12B 1.429(2) . ?
C2B C2B 1.373(3) 2_776 ?
C4B C5B2 1.409(9) . ?
C4B C5B1 1.475(3) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B H4BC 0.9900 . ?
C4B H4BD 0.9900 . ?
C5B1 H5BA 0.9900 . ?
C5B1 H5BB 0.9900 . ?
C6B1 H6BA 0.9800 . ?
C6B1 H6BB 0.9800 . ?
C6B1 H6BC 0.9800 . ?
C7B1 H7BA 0.9800 . ?
C7B1 H7BB 0.9800 . ?
C7B1 H7BC 0.9800 . ?
C5B2 H5BC 0.9900 . ?
C5B2 H5BD 0.9900 . ?
C6B2 H6BD 0.9800 . ?
C6B2 H6BE 0.9800 . ?
C6B2 H6BF 0.9800 . ?
C7B2 H7BD 0.9800 . ?
C7B2 H7BE 0.9800 . ?
C7B2 H7BF 0.9800 . ?
C11B C16B 1.400(2) . ?
C11B C12B 1.414(2) . ?
C12B C13B 1.399(2) . ?
C13B C14B 1.378(2) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.375(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.384(3) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C26B 1.403(2) . ?
C21B C22B 1.409(2) . ?
C22B C23B 1.389(2) . ?
C22B C27B 1.508(2) . ?
C23B C24B 1.390(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.379(3) . ?
C24B C28B 1.507(3) . ?
C25B C26B 1.391(2) . ?
C25B H25B 0.9500 . ?
C26B C29B 1.513(3) . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C29B H29A 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 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
C11A B1A N1A C4A -177.13(16) . . . . ?
C21A B1A N1A C4A 0.0(3) . . . . ?
B1A N1A C4A C5A 134.43(18) . . . . ?
C6A N2A C5A C4A 65.9(2) . . . . ?
C7A N2A C5A C4A -170.06(18) . . . . ?
N1A C4A C5A N2A 50.7(2) . . . . ?
N1A B1A C11A C16A 149.98(15) . . . . ?
C21A B1A C11A C16A -27.1(2) . . . . ?
N1A B1A C11A C12A -26.5(2) . . . . ?
C21A B1A C11A C12A 156.36(14) . . . . ?
C16A C11A C12A C13A -2.9(2) . . . . ?
B1A C11A C12A C13A 173.68(15) . . . . ?
C16A C11A C12A C1A 174.12(14) . . . . ?
B1A C11A C12A C1A -9.3(2) . . . . ?
C11A C12A C13A C14A 1.1(2) . . . . ?
C1A C12A C13A C14A -176.12(16) . . . . ?
C12A C13A C14A C15A 0.9(3) . . . . ?
C13A C14A C15A C16A -1.0(3) . . . . ?
C14A C15A C16A C11A -1.1(3) . . . . ?
C12A C11A C16A C15A 2.9(2) . . . . ?
B1A C11A C16A C15A -173.93(16) . . . . ?
N1A B1A C21A C22A 91.28(19) . . . . ?
C11A B1A C21A C22A -91.62(18) . . . . ?
N1A B1A C21A C26A -89.2(2) . . . . ?
C11A B1A C21A C26A 87.9(2) . . . . ?
C26A C21A C22A C23A -0.9(2) . . . . ?
B1A C21A C22A C23A 178.64(15) . . . . ?
C26A C21A C22A C27A 179.60(16) . . . . ?
B1A C21A C22A C27A -0.9(2) . . . . ?
C21A C22A C23A C24A -0.3(2) . . . . ?
C27A C22A C23A C24A 179.20(17) . . . . ?
C22A C23A C24A C25A 1.2(3) . . . . ?
C22A C23A C24A C28A -178.75(17) . . . . ?
C23A C24A C25A C26A -0.8(3) . . . . ?
C28A C24A C25A C26A 179.13(19) . . . . ?
C24A C25A C26A C21A -0.4(3) . . . . ?
C24A C25A C26A C29A 178.8(2) . . . . ?
C22A C21A C26A C25A 1.2(3) . . . . ?
B1A C21A C26A C25A -178.28(17) . . . . ?
C22A C21A C26A C29A -177.96(18) . . . . ?
B1A C21A C26A C29A 2.5(3) . . . . ?
C21B B1B N1B C4B 1.2(3) . . . . ?
C11B B1B N1B C4B -174.81(18) . . . . ?
B1B N1B C4B C5B2 179.2(5) . . . . ?
B1B N1B C4B C5B1 137.4(2) . . . . ?
C7B1 N2B C5B1 C4B 76.4(3) . . . . ?
C6B1 N2B C5B1 C4B -160.6(2) . . . . ?
N1B C4B C5B1 N2B 53.3(2) . . . . ?
N1B C4B C5B2 N2B -30.2(9) . . . . ?
C6B2 N2B C5B2 C4B -95.0(9) . . . . ?
C7B2 N2B C5B2 C4B 145.1(8) . . . . ?
N1B B1B C11B C16B 156.88(16) . . . . ?
C21B B1B C11B C16B -19.2(2) . . . . ?
N1B B1B C11B C12B -18.6(2) . . . . ?
C21B B1B C11B C12B 165.29(14) . . . . ?
C16B C11B C12B C13B -2.7(2) . . . . ?
B1B C11B C12B C13B 172.92(15) . . . . ?
C16B C11B C12B C1B 176.68(15) . . . . ?
B1B C11B C12B C1B -7.7(2) . . . . ?
C11B C12B C13B C14B 1.1(3) . . . . ?
C1B C12B C13B C14B -178.32(16) . . . . ?
C12B C13B C14B C15B 0.8(3) . . . . ?
C13B C14B C15B C16B -0.9(3) . . . . ?
C14B C15B C16B C11B -0.8(3) . . . . ?
C12B C11B C16B C15B 2.6(3) . . . . ?
B1B C11B C16B C15B -173.35(18) . . . . ?
N1B B1B C21B C26B 98.1(2) . . . . ?
C11B B1B C21B C26B -85.81(18) . . . . ?
N1B B1B C21B C22B -85.3(2) . . . . ?
C11B B1B C21B C22B 90.81(18) . . . . ?
C26B C21B C22B C23B 0.0(2) . . . . ?
B1B C21B C22B C23B -176.67(15) . . . . ?
C26B C21B C22B C27B 179.77(16) . . . . ?
B1B C21B C22B C27B 3.1(2) . . . . ?
C21B C22B C23B C24B 0.0(2) . . . . ?
C27B C22B C23B C24B -179.71(16) . . . . ?
C22B C23B C24B C25B 0.0(2) . . . . ?
C22B C23B C24B C28B 179.41(16) . . . . ?
C23B C24B C25B C26B -0.1(2) . . . . ?
C28B C24B C25B C26B -179.48(17) . . . . ?
C24B C25B C26B C21B 0.1(2) . . . . ?
C24B C25B C26B C29B 179.88(17) . . . . ?
C22B C21B C26B C25B -0.1(2) . . . . ?
B1B C21B C26B C25B 176.57(14) . . . . ?
C22B C21B C26B C29B -179.87(16) . . . . ?
B1B C21B C26B C29B -3.2(2) . . . . ?
