#------------------------------------------------------------------------------
#$Date: 2026-02-28 02:28:36 +0100 (Sat 28 de Feb de 2026) $
#$Revision: 304661 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720372.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_7720372
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         'C36 H36 B2 N2'
_chemical_formula_sum            'C36 H36 B2 N2'
_chemical_formula_weight         518.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 111.078(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6203(5)
_cell_length_b                   14.5372(3)
_cell_length_c                   14.9173(5)
_cell_measurement_reflns_used    7006
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      23.0150
_cell_measurement_theta_min      1.6060
_cell_volume                     2958.36(17)
_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_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector
'X-Spectrum Lambda 7.5M CdTe photon-counting detector'
_diffrn_detector_area_resol_mean 18.2
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.953
_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     0.5594
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29651
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        19.611
_diffrn_reflns_theta_max         20.462
_diffrn_reflns_theta_min         1.611
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.043
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            greenish-yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0360P)²+2.1510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3897
_reflns_number_total             5775
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00412a2.cif
_cod_data_source_block           iso_B2N2_sm124-2
_cod_original_cell_volume        2958.38(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720372
_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   0.994
_shelx_estimated_absorpt_t_max   0.999
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.5791(5) 0.5543(4) 0.3090(4) 0.0360(13) Uani 0.59 1 d . . P A 1
N2A N 0.7931(9) 0.6412(4) 0.4471(7) 0.0315(17) Uani 0.59 1 d . . P A 1
C1A C 0.4429(8) 0.4581(8) 0.3033(5) 0.0398(18) Uani 0.59 1 d . U P A 1
C2A C 0.5267(5) 0.4394(4) 0.3882(5) 0.0389(14) Uani 0.59 1 d . . P A 1
C3A C 0.5226(7) 0.3708(6) 0.4527(6) 0.0415(16) Uani 0.59 1 d . . P A 1
H3A H 0.577869 0.358901 0.509236 0.050 Uiso 0.59 1 calc R U P A 1
C4A C 0.4368(7) 0.3205(7) 0.4331(7) 0.042(2) Uani 0.59 1 d . . P A 1
H4A H 0.433014 0.274064 0.476410 0.050 Uiso 0.59 1 calc R U P A 1
C5A C 0.3547(7) 0.3384(10) 0.3482(11) 0.050(3) Uani 0.59 1 d . . P A 1
H5A H 0.296599 0.302821 0.333357 0.060 Uiso 0.59 1 calc R U P A 1
C6A C 0.3600(18) 0.4050(14) 0.2903(17) 0.042(4) Uani 0.59 1 d . . P A 1
H6A H 0.303030 0.417689 0.235669 0.050 Uiso 0.59 1 calc R U P A 1
C7A C 0.6111(5) 0.5003(5) 0.3939(6) 0.0361(12) Uani 0.59 1 d . . P A 1
C8A C 0.7000(7) 0.5000(8) 0.4669(8) 0.0382(19) Uani 0.59 1 d . . P A 1
H8A H 0.705146 0.453759 0.513399 0.046 Uiso 0.59 1 calc R U P A 1
C9A C 0.7901(7) 0.5554(5) 0.4900(5) 0.036(2) Uani 0.59 1 d . . P A 1
C10A C 0.6981(15) 0.6783(14) 0.3856(14) 0.043(3) Uani 0.59 1 d . . P A 1
H10A H 0.707918 0.741988 0.367204 0.051 Uiso 0.59 1 calc R U P A 1
H10B H 0.654570 0.681396 0.423247 0.051 Uiso 0.59 1 calc R U P A 1
C11A C 0.6480(13) 0.6243(12) 0.2965(14) 0.036(2) Uani 0.59 1 d . . P A 1
H11A H 0.611224 0.666890 0.244154 0.043 Uiso 0.59 1 calc R U P A 1
H11B H 0.698014 0.592898 0.276991 0.043 Uiso 0.59 1 calc R U P A 1
C12A C 0.8727(3) 0.5194(3) 0.5560(3) 0.0370(9) Uani 0.59 1 d . . P A 1
H12A H 0.868045 0.462063 0.584697 0.044 Uiso 0.59 1 calc R U P A 1
C13A C 0.9702(12) 0.6486(9) 0.5451(13) 0.031(2) Uani 0.59 1 d . U P A 1
C14A C 0.9652(6) 0.5630(5) 0.5841(5) 0.0362(15) Uani 0.59 1 d . . P A 1
C15A C 1.0476(8) 0.5197(8) 0.6560(8) 0.042(2) Uani 0.59 1 d . . P A 1
H15A H 1.040768 0.462023 0.682858 0.050 Uiso 0.59 1 calc R U P A 1
C16A C 1.1376(6) 0.5647(6) 0.6851(5) 0.0466(16) Uani 0.59 1 d . . P A 1
H16A H 1.193128 0.536815 0.731780 0.056 Uiso 0.59 1 calc R U P A 1
C17A C 1.1478(7) 0.6511(6) 0.6466(6) 0.0514(18) Uani 0.59 1 d . . P A 1
H17A H 1.209758 0.680851 0.669634 0.062 Uiso 0.59 1 calc R U P A 1
C18A C 1.0684(17) 0.6949(10) 0.5745(15) 0.041(3) Uani 0.59 1 d . . P A 1
H18A H 1.077001 0.751207 0.546128 0.049 Uiso 0.59 1 calc R U P A 1
C21A C 0.4179(5) 0.5877(5) 0.1548(5) 0.0364(12) Uani 0.59 1 d . . P A 1
C22A C 0.3898(6) 0.5417(5) 0.0654(6) 0.0407(18) Uani 0.59 1 d . . P A 1
C23A C 0.3278(5) 0.5851(6) -0.0187(4) 0.0468(15) Uani 0.59 1 d . . P A 1
H23A H 0.310803 0.554336 -0.078646 0.056 Uiso 0.59 1 calc R U P A 1
C24A C 0.2910(6) 0.6731(6) -0.0148(7) 0.0451(17) Uani 0.59 1 d . . P A 1
C25A C 0.3200(8) 0.7199(7) 0.0748(8) 0.0442(18) Uani 0.59 1 d . . P A 1
H25A H 0.295464 0.779806 0.078095 0.053 Uiso 0.59 1 calc R U P A 1
C26A C 0.3842(7) 0.6782(6) 0.1581(6) 0.0402(18) Uani 0.59 1 d . . P A 1
C27A C 0.4248(4) 0.4441(4) 0.0589(4) 0.0568(14) Uani 0.59 1 d . . P A 1
H27A H 0.494693 0.439153 0.097744 0.085 Uiso 0.59 1 calc R U P A 1
H27B H 0.414433 0.429678 -0.008239 0.085 Uiso 0.59 1 calc R U P A 1
H27C H 0.387640 0.400740 0.082883 0.085 Uiso 0.59 1 calc R U P A 1
C28A C 0.2190(8) 0.7195(8) -0.1053(6) 0.071(2) Uani 0.59 1 d . . P A 1
H28A H 0.254362 0.739904 -0.146457 0.106 Uiso 0.59 1 calc R U P A 1
H28B H 0.188688 0.772677 -0.086649 0.106 Uiso 0.59 1 calc R U P A 1
H28C H 0.167986 0.675437 -0.140537 0.106 Uiso 0.59 1 calc R U P A 1
C29A C 0.4196(8) 0.7330(8) 0.2548(8) 0.061(2) Uani 0.59 1 d . . P A 1
H29A H 0.425070 0.691041 0.307971 0.092 Uiso 0.59 1 calc R U P A 1
H29B H 0.372173 0.781557 0.252070 0.092 Uiso 0.59 1 calc R U P A 1
H29C H 0.483692 0.760611 0.265084 0.092 Uiso 0.59 1 calc R U P A 1
C31A C 0.8847(9) 0.7945(6) 0.4348(8) 0.034(2) Uani 0.59 1 d . . P A 1
C32A C 0.8580(9) 0.8708(5) 0.4768(9) 0.038(2) Uani 0.59 1 d . . P A 1
C33A C 0.8616(10) 0.9603(4) 0.4419(9) 0.039(2) Uani 0.59 1 d . . P A 1
H33A H 0.843643 1.010814 0.472452 0.047 Uiso 0.59 1 calc R U P A 1
C34A C 0.8902(9) 0.9770(4) 0.3649(8) 0.0420(14) Uani 0.59 1 d . . P A 1
C35A C 0.9148(18) 0.9060(15) 0.3106(11) 0.0583(19) Uani 0.59 1 d . . P A 1
H35A H 0.930273 0.916038 0.254758 0.070 Uiso 0.59 1 calc R U P A 1
C36A C 0.9125(11) 0.8129(6) 0.3552(11) 0.0432(16) Uani 0.59 1 d . . P A 1
C37A C 0.8293(12) 0.8584(6) 0.5603(10) 0.071(3) Uani 0.59 1 d . . P A 1
H37A H 0.770163 0.820266 0.542436 0.106 Uiso 0.59 1 calc R U P A 1
H37B H 0.815997 0.918531 0.582717 0.106 Uiso 0.59 1 calc R U P A 1
H37C H 0.882559 0.828067 0.611818 0.106 Uiso 0.59 1 calc R U P A 1
C38A C 0.8927(11) 1.0791(11) 0.3300(8) 0.067(3) Uani 0.59 1 d . . P A 1
H38A H 0.833134 1.111345 0.328054 0.100 Uiso 0.59 1 calc R U P A 1
H38B H 0.896315 1.078733 0.265704 0.100 Uiso 0.59 1 calc R U P A 1
H38C H 0.950294 1.110764 0.374718 0.100 Uiso 0.59 1 calc R U P A 1
C39A C 0.939(2) 0.739(2) 0.307(2) 0.071(3) Uani 0.59 1 d . . P A 1
H39A H 0.986859 0.698916 0.354244 0.106 Uiso 0.59 1 calc R U P A 1
H39B H 0.968765 0.763171 0.262343 0.106 Uiso 0.59 1 calc R U P A 1
H39C H 0.880874 0.702692 0.271049 0.106 Uiso 0.59 1 calc R U P A 1
B1A B 0.4778(6) 0.5368(5) 0.2494(7) 0.0370(15) Uani 0.59 1 d . . P A 1
B2A B 0.8805(8) 0.6950(8) 0.4721(8) 0.0307(18) Uani 0.59 1 d . . P A 1
N1B N 0.8064(13) 0.6731(7) 0.4490(11) 0.034(3) Uani 0.41 1 d . . P B 2
N2B N 0.6041(7) 0.5480(7) 0.3519(6) 0.0392(19) Uani 0.41 1 d . . P B 2
C1B C 0.9843(17) 0.6689(13) 0.5426(19) 0.031(3) Uani 0.41 1 d . U P B 2
C2B C 0.9323(7) 0.5861(10) 0.5571(7) 0.041(3) Uani 0.41 1 d . . P B 2
C3B C 0.9856(8) 0.5151(7) 0.6140(7) 0.0403(18) Uani 0.41 1 d . . P B 2
H3B H 0.955157 0.459199 0.621012 0.048 Uiso 0.41 1 calc R U P B 2
C4B C 1.0854(10) 0.5290(10) 0.6603(11) 0.034(3) Uani 0.41 1 d . . P B 2
H4B H 1.122449 0.482108 0.701980 0.041 Uiso 0.41 1 calc R U P B 2
C5B C 1.1335(9) 0.6062(8) 0.6494(10) 0.047(3) Uani 0.41 1 d . . P B 2
H5B H 1.202258 0.612952 0.681258 0.057 Uiso 0.41 1 calc R U P B 2
C6B C 1.078(2) 0.6741(14) 0.5899(18) 0.032(4) Uani 0.41 1 d . . P B 2
H6B H 1.110363 0.728751 0.583145 0.039 Uiso 0.41 1 calc R U P B 2
C7B C 0.8242(9) 0.5876(10) 0.4961(10) 0.042(3) Uani 0.41 1 d . . P B 2
C8B C 0.7633(11) 0.5173(8) 0.4926(9) 0.039(3) Uani 0.41 1 d . . P B 2
H8B H 0.794443 0.467867 0.534055 0.047 Uiso 0.41 1 calc R U P B 2
C9B C 0.6596(11) 0.5008(10) 0.4387(10) 0.036(3) Uani 0.41 1 d . . P B 2
C10B C 0.657(2) 0.6077(18) 0.310(2) 0.048(5) Uani 0.41 1 d . . P B 2
H10C H 0.610737 0.630944 0.247314 0.058 Uiso 0.41 1 calc R U P B 2
H10D H 0.708332 0.571917 0.297153 0.058 Uiso 0.41 1 calc R U P B 2
C11B C 0.7063(17) 0.6942(18) 0.3784(17) 0.029(3) Uani 0.41 1 d . . P B 2
H11C H 0.710734 0.746772 0.337984 0.035 Uiso 0.41 1 calc R U P B 2
H11D H 0.663606 0.712932 0.413869 0.035 Uiso 0.41 1 calc R U P B 2
C12B C 0.6150(4) 0.4294(4) 0.4686(4) 0.0417(13) Uani 0.41 1 d . . P B 2
H12B H 0.652882 0.395859 0.524296 0.050 Uiso 0.41 1 calc R U P B 2
C13B C 0.4597(11) 0.4509(12) 0.3366(8) 0.039(3) Uani 0.41 1 d . U P B 2
C14B C 0.5164(8) 0.4035(8) 0.4212(8) 0.041(3) Uani 0.41 1 d . . P B 2
C15B C 0.4750(12) 0.3288(13) 0.4545(12) 0.049(3) Uani 0.41 1 d . . P B 2
H15B H 0.513803 0.296819 0.510888 0.059 Uiso 0.41 1 calc R U P B 2
C16B C 0.3795(8) 0.3017(7) 0.4067(8) 0.052(2) Uani 0.41 1 d . . P B 2
H16B H 0.355633 0.247988 0.427258 0.062 Uiso 0.41 1 calc R U P B 2
C17B C 0.3186(11) 0.3503(16) 0.3305(17) 0.060(5) Uani 0.41 1 d . . P B 2
H17B H 0.251027 0.334532 0.304388 0.072 Uiso 0.41 1 calc R U P B 2
C18B C 0.355(3) 0.427(2) 0.287(3) 0.045(5) Uani 0.41 1 d . . P B 2
H18B H 0.314279 0.458747 0.231903 0.054 Uiso 0.41 1 calc R U P B 2
C21B C 0.8918(13) 0.8259(8) 0.4280(13) 0.031(2) Uani 0.41 1 d . . P B 2
C22B C 0.9240(18) 0.8383(11) 0.3502(18) 0.0432(16) Uani 0.41 1 d . . P B 2
C23B C 0.921(3) 0.919(2) 0.3314(17) 0.0583(19) Uani 0.41 1 d . . P B 2
H23B H 0.955306 0.928887 0.288836 0.070 Uiso 0.41 1 calc R U P B 2
C24B C 0.8853(15) 1.0053(8) 0.3495(13) 0.0420(14) Uani 0.41 1 d . . P B 2
C25B C 0.8633(18) 0.9921(8) 0.4323(16) 0.039(2) Uani 0.41 1 d . . P B 2
H25B H 0.846829 1.043490 0.462898 0.047 Uiso 0.41 1 calc R U P B 2
C26B C 0.8651(11) 0.9051(7) 0.4701(10) 0.031(3) Uani 0.41 1 d . . P B 2
C27B C 0.959(3) 0.747(3) 0.302(3) 0.071(3) Uani 0.41 1 d . . P B 2
H27D H 1.015961 0.718672 0.350429 0.106 Uiso 0.41 1 calc R U P B 2
H27E H 0.975818 0.767347 0.247335 0.106 Uiso 0.41 1 calc R U P B 2
H27F H 0.904896 0.702949 0.280335 0.106 Uiso 0.41 1 calc R U P B 2
C28B C 0.8678(16) 1.0898(17) 0.2972(12) 0.080(5) Uani 0.41 1 d . U P B 2
H28D H 0.831853 1.131965 0.323854 0.120 Uiso 0.41 1 calc R U P B 2
H28E H 0.828878 1.077783 0.229458 0.120 Uiso 0.41 1 calc R U P B 2
H28F H 0.930488 1.117607 0.302259 0.120 Uiso 0.41 1 calc R U P B 2
C29B C 0.8344(18) 0.8937(7) 0.5632(15) 0.073(4) Uani 0.41 1 d . . P B 2
H29D H 0.762769 0.893448 0.543024 0.110 Uiso 0.41 1 calc R U P B 2
H29E H 0.861150 0.945077 0.607417 0.110 Uiso 0.41 1 calc R U P B 2
H29F H 0.860604 0.835634 0.595665 0.110 Uiso 0.41 1 calc R U P B 2
C31B C 0.4434(7) 0.5758(7) 0.1980(8) 0.042(2) Uani 0.41 1 d . . P B 2
C32B C 0.4243(8) 0.5286(9) 0.1128(8) 0.051(3) Uani 0.41 1 d . . P B 2
C33B C 0.3640(9) 0.5676(8) 0.0253(9) 0.052(4) Uani 0.41 1 d . . P B 2
H33B H 0.352814 0.535098 -0.032958 0.062 Uiso 0.41 1 calc R U P B 2
C34B C 0.3201(10) 0.6537(15) 0.0226(10) 0.070(5) Uani 0.41 1 d . . P B 2
C35B C 0.3429(11) 0.6994(10) 0.1071(11) 0.055(4) Uani 0.41 1 d . . P B 2
H35B H 0.317792 0.759775 0.106449 0.066 Uiso 0.41 1 calc R U P B 2
C36B C 0.4019(11) 0.6616(13) 0.1952(10) 0.055(4) Uani 0.41 1 d . . P B 2
C37B C 0.4681(7) 0.4323(6) 0.1129(6) 0.065(2) Uani 0.41 1 d . . P B 2
H37D H 0.536366 0.431558 0.157397 0.098 Uiso 0.41 1 calc R U P B 2
H37E H 0.465557 0.417322 0.048040 0.098 Uiso 0.41 1 calc R U P B 2
H37F H 0.430222 0.386772 0.133455 0.098 Uiso 0.41 1 calc R U P B 2
C38B C 0.2506(10) 0.6967(10) -0.0723(9) 0.077(4) Uani 0.41 1 d . . P B 2
H38D H 0.256061 0.662702 -0.126874 0.115 Uiso 0.41 1 calc R U P B 2
H38E H 0.268841 0.761146 -0.075798 0.115 Uiso 0.41 1 calc R U P B 2
H38F H 0.182912 0.693629 -0.074390 0.115 Uiso 0.41 1 calc R U P B 2
C39B C 0.4132(18) 0.7186(16) 0.2812(15) 0.110(8) Uani 0.41 1 d . U P B 2
H39D H 0.368656 0.695976 0.312096 0.166 Uiso 0.41 1 calc R U P B 2
H39E H 0.397365 0.782733 0.261621 0.166 Uiso 0.41 1 calc R U P B 2
H39F H 0.480951 0.714572 0.326491 0.166 Uiso 0.41 1 calc R U P B 2
B1B B 0.8953(14) 0.7288(9) 0.4722(12) 0.037(4) Uani 0.41 1 d . . P B 2
B2B B 0.5039(9) 0.5272(8) 0.2978(8) 0.043(2) Uani 0.41 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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 0.0007 0.0004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 '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
C7A N1A B1A 112.8(6) . . ?
C7A N1A C11A 117.9(8) . . ?
B1A N1A C11A 129.1(8) . . ?
C9A N2A B2A 122.4(9) . . ?
C9A N2A C10A 115.7(10) . . ?
B2A N2A C10A 121.3(10) . . ?
C6A C1A C2A 116.2(11) . . ?
C6A C1A B1A 138.9(11) . . ?
C2A C1A B1A 104.9(8) . . ?
C3A C2A C1A 120.5(8) . . ?
C3A C2A C7A 128.3(9) . . ?
C1A C2A C7A 111.3(8) . . ?
C4A C3A C2A 119.2(8) . . ?
C4A C3A H3A 120.4 . . ?
C2A C3A H3A 120.4 . . ?
C3A C4A C5A 120.1(9) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 119.2(14) . . ?
C6A C5A H5A 120.4 . . ?
C4A C5A H5A 120.4 . . ?
C5A C6A C1A 124.7(16) . . ?
C5A C6A H6A 117.6 . . ?
C1A C6A H6A 117.6 . . ?
C8A C7A N1A 128.9(9) . . ?
C8A C7A C2A 125.1(9) . . ?
N1A C7A C2A 106.0(6) . . ?
C7A C8A C9A 134.5(11) . . ?
C7A C8A H8A 112.8 . . ?
C9A C8A H8A 112.8 . . ?
C12A C9A N2A 120.4(8) . . ?
C12A C9A C8A 116.4(8) . . ?
N2A C9A C8A 123.2(8) . . ?
N2A C10A C11A 114.6(15) . . ?
N2A C10A H10A 108.6 . . ?
C11A C10A H10A 108.6 . . ?
N2A C10A H10B 108.6 . . ?
C11A C10A H10B 108.6 . . ?
H10A C10A H10B 107.6 . . ?
N1A C11A C10A 112.7(14) . . ?
N1A C11A H11A 109.1 . . ?
C10A C11A H11A 109.1 . . ?
N1A C11A H11B 109.1 . . ?
C10A C11A H11B 109.1 . . ?
H11A C11A H11B 107.8 . . ?
C9A C12A C14A 123.2(6) . . ?
C9A C12A H12A 118.4 . . ?
C14A C12A H12A 118.4 . . ?
C14A C13A C18A 118.0(13) . . ?
C14A C13A B2A 122.3(11) . . ?
C18A C13A B2A 119.7(10) . . ?
C13A C14A C12A 117.9(9) . . ?
C13A C14A C15A 123.3(10) . . ?
C12A C14A C15A 118.7(8) . . ?
C16A C15A C14A 118.1(9) . . ?
C16A C15A H15A 120.9 . . ?
C14A C15A H15A 120.9 . . ?
C15A C16A C17A 121.2(8) . . ?
C15A C16A H16A 119.4 . . ?
C17A C16A H16A 119.4 . . ?
C16A C17A C18A 122.1(9) . . ?
C16A C17A H17A 119.0 . . ?
C18A C17A H17A 119.0 . . ?
C17A C18A C13A 117.1(12) . . ?
C17A C18A H18A 121.4 . . ?
C13A C18A H18A 121.4 . . ?
C26A C21A C22A 119.1(6) . . ?
C26A C21A B1A 120.1(6) . . ?
C22A C21A B1A 120.6(6) . . ?
C23A C22A C21A 120.4(7) . . ?
C23A C22A C27A 118.9(8) . . ?
C21A C22A C27A 120.7(7) . . ?
C24A C23A C22A 120.6(8) . . ?
C24A C23A H23A 119.7 . . ?
C22A C23A H23A 119.7 . . ?
C23A C24A C25A 119.2(8) . . ?
C23A C24A C28A 121.2(7) . . ?
C25A C24A C28A 119.6(7) . . ?
C26A C25A C24A 120.5(9) . . ?
C26A C25A H25A 119.8 . . ?
C24A C25A H25A 119.8 . . ?
C25A C26A C21A 120.3(8) . . ?
C25A C26A C29A 119.6(9) . . ?
C21A C26A C29A 120.1(7) . . ?
C22A C27A H27A 109.5 . . ?
C22A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C22A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C24A C28A H28A 109.5 . . ?
C24A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C24A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26A C29A H29A 109.5 . . ?
C26A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C26A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C32A C31A C36A 116.0(8) . . ?
C32A C31A B2A 121.6(8) . . ?
C36A C31A B2A 122.4(9) . . ?
C31A C32A C33A 120.9(9) . . ?
C31A C32A C37A 119.8(6) . . ?
C33A C32A C37A 119.3(9) . . ?
C34A C33A C32A 122.3(9) . . ?
C34A C33A H33A 118.8 . . ?
C32A C33A H33A 118.8 . . ?
C33A C34A C35A 123.8(10) . . ?
C33A C34A C38A 119.4(10) . . ?
C35A C34A C38A 116.7(13) . . ?
C34A C35A C36A 110.2(13) . . ?
C34A C35A H35A 124.9 . . ?
C36A C35A H35A 124.9 . . ?
C31A C36A C39A 119.7(12) . . ?
C31A C36A C35A 126.6(11) . . ?
C39A C36A C35A 113.6(14) . . ?
C32A C37A H37A 109.5 . . ?
C32A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C32A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C34A C38A H38A 109.5 . . ?
C34A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C34A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C36A C39A H39A 109.5 . . ?
C36A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C36A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
N1A B1A C21A 126.2(5) . . ?
N1A B1A C1A 105.1(7) . . ?
C21A B1A C1A 128.7(6) . . ?
N2A B2A C13A 113.7(9) . . ?
N2A B2A C31A 124.1(11) . . ?
C13A B2A C31A 122.1(9) . . ?
C7B N1B B1B 112.4(13) . . ?
C7B N1B C11B 119.5(14) . . ?
B1B N1B C11B 127.8(15) . . ?
C10B N2B B2B 118.6(15) . . ?
C10B N2B C9B 117.7(15) . . ?
B2B N2B C9B 122.9(11) . . ?
C6B C1B C2B 118(2) . . ?
C6B C1B B1B 140.6(16) . . ?
C2B C1B B1B 101.5(15) . . ?
C3B C2B C1B 119.3(14) . . ?
C3B C2B C7B 128.0(14) . . ?
C1B C2B C7B 112.3(13) . . ?
C2B C3B C4B 117.1(11) . . ?
C2B C3B H3B 121.4 . . ?
C4B C3B H3B 121.4 . . ?
C5B C4B C3B 123.8(13) . . ?
C5B C4B H4B 118.1 . . ?
C3B C4B H4B 118.1 . . ?
C4B C5B C6B 117.0(16) . . ?
C4B C5B H5B 121.5 . . ?
C6B C5B H5B 121.5 . . ?
C1B C6B C5B 125(2) . . ?
C1B C6B H6B 117.6 . . ?
C5B C6B H6B 117.6 . . ?
C8B C7B N1B 130.7(15) . . ?
C8B C7B C2B 123.1(17) . . ?
N1B C7B C2B 106.2(12) . . ?
C7B C8B C9B 133.5(16) . . ?
C7B C8B H8B 113.2 . . ?
C9B C8B H8B 113.2 . . ?
C12B C9B N2B 118.2(12) . . ?
C12B C9B C8B 117.6(11) . . ?
N2B C9B C8B 124.0(13) . . ?
N2B C10B C11B 112(2) . . ?
N2B C10B H10C 109.2 . . ?
C11B C10B H10C 109.2 . . ?
N2B C10B H10D 109.2 . . ?
C11B C10B H10D 109.2 . . ?
H10C C10B H10D 107.9 . . ?
N1B C11B C10B 112.9(18) . . ?
N1B C11B H11C 109.0 . . ?
C10B C11B H11C 109.0 . . ?
N1B C11B H11D 109.0 . . ?
C10B C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?
C9B C12B C14B 123.7(9) . . ?
C9B C12B H12B 118.2 . . ?
C14B C12B H12B 118.2 . . ?
C14B C13B C18B 119.8(19) . . ?
C14B C13B B2B 120.6(12) . . ?
C18B C13B B2B 119.6(16) . . ?
C12B C14B C13B 118.9(13) . . ?
C12B C14B C15B 121.1(12) . . ?
C13B C14B C15B 119.9(12) . . ?
C16B C15B C14B 121.2(16) . . ?
C16B C15B H15B 119.4 . . ?
C14B C15B H15B 119.4 . . ?
C17B C16B C15B 121.4(15) . . ?
C17B C16B H16B 119.3 . . ?
C15B C16B H16B 119.3 . . ?
C16B C17B C18B 121.5(18) . . ?
C16B C17B H17B 119.3 . . ?
C18B C17B H17B 119.3 . . ?
C13B C18B C17B 116(2) . . ?
C13B C18B H18B 122.2 . . ?
C17B C18B H18B 122.2 . . ?
C22B C21B C26B 118.7(11) . . ?
C22B C21B B1B 119.8(14) . . ?
C26B C21B B1B 121.2(12) . . ?
C23B C22B C21B 109(2) . . ?
C23B C22B C27B 132(2) . . ?
C21B C22B C27B 119.7(16) . . ?
C22B C23B C24B 143(3) . . ?
C22B C23B H23B 108.4 . . ?
C24B C23B H23B 108.4 . . ?
C25B C24B C23B 105.4(15) . . ?
C25B C24B C28B 123.2(17) . . ?
C23B C24B C28B 131(2) . . ?
C26B C25B C24B 120.6(15) . . ?
C26B C25B H25B 119.7 . . ?
C24B C25B H25B 119.7 . . ?
C25B C26B C21B 121.8(13) . . ?
C25B C26B C29B 118.3(12) . . ?
C21B C26B C29B 119.9(9) . . ?
C22B C27B H27D 109.5 . . ?
C22B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C22B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C24B C28B H28D 109.5 . . ?
C24B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C24B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C26B C29B H29D 109.5 . . ?
C26B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C26B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C36B C31B C32B 118.7(11) . . ?
C36B C31B B2B 121.1(11) . . ?
C32B C31B B2B 120.0(9) . . ?
C31B C32B C33B 120.4(13) . . ?
C31B C32B C37B 120.3(8) . . ?
C33B C32B C37B 119.3(12) . . ?
C34B C33B C32B 121.0(13) . . ?
C34B C33B H33B 119.5 . . ?
C32B C33B H33B 119.5 . . ?
C35B C34B C33B 117.0(10) . . ?
C35B C34B C38B 120.9(17) . . ?
C33B C34B C38B 122.0(16) . . ?
C34B C35B C36B 122.9(15) . . ?
C34B C35B H35B 118.6 . . ?
C36B C35B H35B 118.6 . . ?
C31B C36B C35B 119.9(16) . . ?
C31B C36B C39B 124.6(13) . . ?
C35B C36B C39B 115.5(16) . . ?
C32B C37B H37D 109.5 . . ?
C32B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C32B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C34B C38B H38D 109.5 . . ?
C34B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C34B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C36B C39B H39D 109.5 . . ?
C36B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C36B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
N1B B1B C21B 120.9(16) . . ?
N1B B1B C1B 107.2(12) . . ?
C21B B1B C1B 131.9(15) . . ?
N2B B2B C13B 115.8(9) . . ?
N2B B2B C31B 123.1(9) . . ?
C13B B2B C31B 121.0(9) . . ?
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 C7A 1.419(7) . ?
N1A B1A 1.450(9) . ?
N1A C11A 1.490(19) . ?
N2A C9A 1.410(8) . ?
N2A B2A 1.429(10) . ?
N2A C10A 1.46(2) . ?
C1A C6A 1.39(3) . ?
C1A C2A 1.437(9) . ?
C1A B1A 1.584(14) . ?
C2A C3A 1.402(7) . ?
C2A C7A 1.496(9) . ?
C3A C4A 1.390(14) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.421(14) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.32(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.362(8) . ?
C8A C9A 1.474(11) . ?
C8A H8A 0.9500 . ?
C9A C12A 1.359(9) . ?
C10A C11A 1.49(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C14A 1.414(9) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.386(14) . ?
C13A C18A 1.50(2) . ?
C13A B2A 1.53(2) . ?
C14A C15A 1.438(12) . ?
C15A C16A 1.392(10) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.411(9) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.418(18) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C21A C26A 1.413(12) . ?
C21A C22A 1.414(9) . ?
C21A B1A 1.554(10) . ?
C22A C23A 1.406(9) . ?
C22A C27A 1.523(9) . ?
C23A C24A 1.397(14) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.422(16) . ?
C24A C28A 1.537(9) . ?
C25A C26A 1.397(9) . ?
C25A H25A 0.9500 . ?
C26A C29A 1.564(15) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C31A C32A 1.397(17) . ?
C31A C36A 1.412(16) . ?
C31A B2A 1.559(10) . ?
C32A C33A 1.409(6) . ?
C32A C37A 1.461(19) . ?
C33A C34A 1.38(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.436(18) . ?
C34A C38A 1.578(15) . ?
C35A C36A 1.51(3) . ?
C35A H35A 0.9500 . ?
C36A C39A 1.43(3) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
N1B C7B 1.404(14) . ?
N1B B1B 1.464(15) . ?
N1B C11B 1.50(3) . ?
N2B C10B 1.44(3) . ?
N2B B2B 1.428(14) . ?
N2B C9B 1.432(12) . ?
C1B C6B 1.30(4) . ?
C1B C2B 1.480(19) . ?
C1B B1B 1.60(3) . ?
C2B C3B 1.386(10) . ?
C2B C7B 1.514(16) . ?
C3B C4B 1.386(13) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.365(15) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.38(2) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.345(12) . ?
C8B C9B 1.458(14) . ?
C8B H8B 0.9500 . ?
C9B C12B 1.384(16) . ?
C10B C11B 1.62(5) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C14B 1.410(12) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.414(14) . ?
C13B C18B 1.48(4) . ?
C13B B2B 1.50(2) . ?
C14B C15B 1.42(2) . ?
C15B C16B 1.377(13) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.36(2) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.48(5) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C21B C22B 1.41(3) . ?
C21B C26B 1.43(2) . ?
C21B B1B 1.551(13) . ?
C22B C23B 1.21(4) . ?
C22B C27B 1.67(5) . ?
C23B C24B 1.42(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.40(3) . ?
C24B C28B 1.43(2) . ?
C25B C26B 1.381(10) . ?
C25B H25B 0.9500 . ?
C26B C29B 1.62(3) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C31B C36B 1.38(2) . ?
C31B C32B 1.381(14) . ?
C31B B2B 1.597(11) . ?
C32B C33B 1.406(11) . ?
C32B C37B 1.539(16) . ?
C33B C34B 1.40(2) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.36(3) . ?
C34B C38B 1.547(12) . ?
C35B C36B 1.400(11) . ?
C35B H35B 0.9500 . ?
C36B C39B 1.48(3) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 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
C6A C1A C2A C3A 0.0(17) . . . . ?
B1A C1A C2A C3A -178.6(7) . . . . ?
C6A C1A C2A C7A 179.7(13) . . . . ?
B1A C1A C2A C7A 1.1(9) . . . . ?
C1A C2A C3A C4A 0.7(13) . . . . ?
C7A C2A C3A C4A -178.9(7) . . . . ?
C2A C3A C4A C5A 0.3(15) . . . . ?
C3A C4A C5A C6A -2(2) . . . . ?
C4A C5A C6A C1A 3(3) . . . . ?
C2A C1A C6A C5A -2(3) . . . . ?
B1A C1A C6A C5A 176.0(15) . . . . ?
B1A N1A C7A C8A -178.3(9) . . . . ?
C11A N1A C7A C8A -3.0(15) . . . . ?
B1A N1A C7A C2A 2.8(7) . . . . ?
C11A N1A C7A C2A 178.1(9) . . . . ?
C3A C2A C7A C8A -1.7(13) . . . . ?
C1A C2A C7A C8A 178.7(9) . . . . ?
C3A C2A C7A N1A 177.3(7) . . . . ?
C1A C2A C7A N1A -2.4(8) . . . . ?
N1A C7A C8A C9A 4.9(19) . . . . ?
C2A C7A C8A C9A -176.4(7) . . . . ?
B2A N2A C9A C12A -1.7(13) . . . . ?
C10A N2A C9A C12A -173.2(10) . . . . ?
B2A N2A C9A C8A 178.4(9) . . . . ?
C10A N2A C9A C8A 7.0(14) . . . . ?
C7A C8A C9A C12A -163.2(11) . . . . ?
C7A C8A C9A N2A 16.7(16) . . . . ?
C9A N2A C10A C11A -66.4(16) . . . . ?
B2A N2A C10A C11A 122.0(14) . . . . ?
C7A N1A C11A C10A -44.2(16) . . . . ?
B1A N1A C11A C10A 130.2(12) . . . . ?
N2A C10A C11A N1A 92.8(15) . . . . ?
N2A C9A C12A C14A -1.4(9) . . . . ?
C8A C9A C12A C14A 178.5(6) . . . . ?
C18A C13A C14A C12A -179.8(13) . . . . ?
B2A C13A C14A C12A -1.5(19) . . . . ?
C18A C13A C14A C15A 5(2) . . . . ?
B2A C13A C14A C15A -177.1(11) . . . . ?
C9A C12A C14A C13A 3.0(12) . . . . ?
C9A C12A C14A C15A 178.8(6) . . . . ?
C13A C14A C15A C16A -2.5(15) . . . . ?
C12A C14A C15A C16A -178.1(6) . . . . ?
C14A C15A C16A C17A 1.0(12) . . . . ?
C15A C16A C17A C18A -2.1(16) . . . . ?
C16A C17A C18A C13A 4(2) . . . . ?
C14A C13A C18A C17A -5(2) . . . . ?
B2A C13A C18A C17A 176.4(14) . . . . ?
C26A C21A C22A C23A -1.0(11) . . . . ?
B1A C21A C22A C23A 173.9(6) . . . . ?
C26A C21A C22A C27A 179.9(6) . . . . ?
B1A C21A C22A C27A -5.2(9) . . . . ?
C21A C22A C23A C24A -1.7(12) . . . . ?
C27A C22A C23A C24A 177.3(5) . . . . ?
C22A C23A C24A C25A 2.3(11) . . . . ?
C22A C23A C24A C28A -176.8(8) . . . . ?
C23A C24A C25A C26A -0.2(14) . . . . ?
C28A C24A C25A C26A 179.0(9) . . . . ?
C24A C25A C26A C21A -2.6(15) . . . . ?
C24A C25A C26A C29A 176.6(9) . . . . ?
C22A C21A C26A C25A 3.1(12) . . . . ?
B1A C21A C26A C25A -171.8(8) . . . . ?
C22A C21A C26A C29A -176.0(7) . . . . ?
B1A C21A C26A C29A 9.1(11) . . . . ?
C36A C31A C32A C33A -1.5(17) . . . . ?
B2A C31A C32A C33A -179.6(10) . . . . ?
C36A C31A C32A C37A -179.3(13) . . . . ?
B2A C31A C32A C37A 2.7(19) . . . . ?
C31A C32A C33A C34A 0.7(17) . . . . ?
C37A C32A C33A C34A 178.4(14) . . . . ?
C32A C33A C34A C35A 3(2) . . . . ?
C32A C33A C34A C38A -179.8(10) . . . . ?
C33A C34A C35A C36A -5(2) . . . . ?
C38A C34A C35A C36A 178.0(13) . . . . ?
C32A C31A C36A C39A -179.0(18) . . . . ?
B2A C31A C36A C39A -1(2) . . . . ?
C32A C31A C36A C35A -1(2) . . . . ?
B2A C31A C36A C35A 177.2(15) . . . . ?
C34A C35A C36A C31A 4(3) . . . . ?
C34A C35A C36A C39A -178.1(18) . . . . ?
C7A N1A B1A C21A 176.3(6) . . . . ?
C11A N1A B1A C21A 1.6(14) . . . . ?
C7A N1A B1A C1A -2.2(8) . . . . ?
C11A N1A B1A C1A -176.9(11) . . . . ?
C26A C21A B1A N1A -74.3(9) . . . . ?
C22A C21A B1A N1A 110.9(8) . . . . ?
C26A C21A B1A C1A 103.8(9) . . . . ?
C22A C21A B1A C1A -71.0(10) . . . . ?
C6A C1A B1A N1A -177.6(19) . . . . ?
C2A C1A B1A N1A 0.6(8) . . . . ?
C6A C1A B1A C21A 4(2) . . . . ?
C2A C1A B1A C21A -177.8(6) . . . . ?
C9A N2A B2A C13A 2.9(15) . . . . ?
C10A N2A B2A C13A 173.9(13) . . . . ?
C9A N2A B2A C31A -173.2(8) . . . . ?
C10A N2A B2A C31A -2.2(17) . . . . ?
C14A C13A B2A N2A -1(2) . . . . ?
C18A C13A B2A N2A 177.0(14) . . . . ?
C14A C13A B2A C31A 174.9(12) . . . . ?
C18A C13A B2A C31A -7(2) . . . . ?
C32A C31A B2A N2A 81.0(15) . . . . ?
C36A C31A B2A N2A -96.9(15) . . . . ?
C32A C31A B2A C13A -94.8(15) . . . . ?
C36A C31A B2A C13A 87.3(16) . . . . ?
C6B C1B C2B C3B -5(3) . . . . ?
B1B C1B C2B C3B 178.7(12) . . . . ?
C6B C1B C2B C7B -179(2) . . . . ?
B1B C1B C2B C7B 5.1(19) . . . . ?
C1B C2B C3B C4B 5(2) . . . . ?
C7B C2B C3B C4B 177.3(11) . . . . ?
C2B C3B C4B C5B -3.0(18) . . . . ?
C3B C4B C5B C6B 1(2) . . . . ?
C2B C1B C6B C5B 3(4) . . . . ?
B1B C1B C6B C5B 178(2) . . . . ?
C4B C5B C6B C1B -2(3) . . . . ?
B1B N1B C7B C8B -178.7(16) . . . . ?
C11B N1B C7B C8B -3(3) . . . . ?
B1B N1B C7B C2B 1.3(16) . . . . ?
C11B N1B C7B C2B 176.8(14) . . . . ?
C3B C2B C7B C8B 3(2) . . . . ?
C1B C2B C7B C8B 175.7(17) . . . . ?
C3B C2B C7B N1B -177.3(12) . . . . ?
C1B C2B C7B N1B -4.3(18) . . . . ?
N1B C7B C8B C9B 2(3) . . . . ?
C2B C7B C8B C9B -177.7(11) . . . . ?
C10B N2B C9B C12B -166.5(17) . . . . ?
B2B N2B C9B C12B 2.8(16) . . . . ?
C10B N2B C9B C8B 7(2) . . . . ?
B2B N2B C9B C8B 176.7(11) . . . . ?
C7B C8B C9B C12B -165.6(15) . . . . ?
C7B C8B C9B N2B 21(2) . . . . ?
B2B N2B C10B C11B 125.9(18) . . . . ?
C9B N2B C10B C11B -64(2) . . . . ?
C7B N1B C11B C10B -41(2) . . . . ?
B1B N1B C11B C10B 133.3(19) . . . . ?
N2B C10B C11B N1B 87(2) . . . . ?
N2B C9B C12B C14B -3.3(16) . . . . ?
C8B C9B C12B C14B -177.6(9) . . . . ?
C9B C12B C14B C13B 1.8(15) . . . . ?
C9B C12B C14B C15B 179.1(12) . . . . ?
C18B C13B C14B C12B -178.0(18) . . . . ?
B2B C13B C14B C12B 0.2(18) . . . . ?
C18B C13B C14B C15B 5(2) . . . . ?
B2B C13B C14B C15B -177.0(13) . . . . ?
C12B C14B C15B C16B -178.1(13) . . . . ?
C13B C14B C15B C16B -1(2) . . . . ?
C14B C15B C16B C17B -6(3) . . . . ?
C15B C16B C17B C18B 8(3) . . . . ?
C14B C13B C18B C17B -2(3) . . . . ?
B2B C13B C18B C17B 179.4(19) . . . . ?
C16B C17B C18B C13B -4(4) . . . . ?
C26B C21B C22B C23B -1(3) . . . . ?
B1B C21B C22B C23B -176(2) . . . . ?
C26B C21B C22B C27B 178(2) . . . . ?
B1B C21B C22B C27B 4(3) . . . . ?
C21B C22B C23B C24B -12(6) . . . . ?
C27B C22B C23B C24B 169(4) . . . . ?
C22B C23B C24B C25B 18(5) . . . . ?
C22B C23B C24B C28B -159(4) . . . . ?
C23B C24B C25B C26B -9(3) . . . . ?
C28B C24B C25B C26B 168.3(19) . . . . ?
C24B C25B C26B C21B 2(3) . . . . ?
C24B C25B C26B C29B -177.4(19) . . . . ?
C22B C21B C26B C25B 5(3) . . . . ?
B1B C21B C26B C25B 179.0(17) . . . . ?
C22B C21B C26B C29B -176.2(18) . . . . ?
B1B C21B C26B C29B -2(3) . . . . ?
C36B C31B C32B C33B 0.1(16) . . . . ?
B2B C31B C32B C33B 174.5(10) . . . . ?
C36B C31B C32B C37B -179.3(10) . . . . ?
B2B C31B C32B C37B -4.9(14) . . . . ?
C31B C32B C33B C34B -1.6(18) . . . . ?
C37B C32B C33B C34B 177.8(9) . . . . ?
C32B C33B C34B C35B 3.7(19) . . . . ?
C32B C33B C34B C38B -177.9(11) . . . . ?
C33B C34B C35B C36B -4(2) . . . . ?
C38B C34B C35B C36B 177.1(13) . . . . ?
C32B C31B C36B C35B -0.8(18) . . . . ?
B2B C31B C36B C35B -175.1(12) . . . . ?
C32B C31B C36B C39B 177.8(15) . . . . ?
B2B C31B C36B C39B 3(2) . . . . ?
C34B C35B C36B C31B 3(2) . . . . ?
C34B C35B C36B C39B -175.6(16) . . . . ?
C7B N1B B1B C21B -179.8(13) . . . . ?
C11B N1B B1B C21B 5(2) . . . . ?
C7B N1B B1B C1B 1.8(19) . . . . ?
C11B N1B B1B C1B -173.2(18) . . . . ?
C22B C21B B1B N1B -102(2) . . . . ?
C26B C21B B1B N1B 84(2) . . . . ?
C22B C21B B1B C1B 76(3) . . . . ?
C26B C21B B1B C1B -98(2) . . . . ?
C6B C1B B1B N1B -179(3) . . . . ?
C2B C1B B1B N1B -4(2) . . . . ?
C6B C1B B1B C21B 3(5) . . . . ?
C2B C1B B1B C21B 177.7(15) . . . . ?
C10B N2B B2B C13B 168.3(17) . . . . ?
C9B N2B B2B C13B -0.9(15) . . . . ?
C10B N2B B2B C31B -7.3(19) . . . . ?
C9B N2B B2B C31B -176.5(10) . . . . ?
C14B C13B B2B N2B -0.6(18) . . . . ?
C18B C13B B2B N2B 177.6(19) . . . . ?
C14B C13B B2B C31B 175.0(11) . . . . ?
C18B C13B B2B C31B -7(2) . . . . ?
C36B C31B B2B N2B -81.4(13) . . . . ?
C32B C31B B2B N2B 104.3(11) . . . . ?
C36B C31B B2B C13B 103.2(14) . . . . ?
C32B C31B B2B C13B -71.0(13) . . . . ?
