#------------------------------------------------------------------------------
#$Date: 2025-10-06 09:39:23 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302497 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/50/1575098.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_1575098
loop_
_publ_author_name
'Wu, Sen'
'Chen, Dongyang'
'Seinfeld, Mathilde'
'McKay, Aidan P.'
'Cordes, David B.'
'Zhang, Xiaohong'
'Zysman-Colman, Eli'
_publ_section_title
;
 A three boron doped B/O/N multi-resonant TADF emitter for improved
 reverse intersystem crossing rate and efficient pure blue organic
 light-emitting diodes.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              15256
_journal_page_last               15264
_journal_paper_doi               10.1039/d5sc03560k
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C52 H46 B3 N O2, C7 H8'
_chemical_formula_sum            'C59 H54 B3 N O2'
_chemical_formula_weight         841.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-14 deposited with the CCDC.	2025-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1330(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4318(3)
_cell_length_b                   7.66062(14)
_cell_length_c                   34.8985(4)
_cell_measurement_reflns_used    11322
_cell_measurement_temperature    173
_cell_measurement_theta_max      75.1840
_cell_measurement_theta_min      2.5550
_cell_volume                     4613.42(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS P200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  94.00   0.50    4.00    --    5.00  51.00  84.23  356
  2  ω   -185.00  -8.00   0.50   32.00    --  -96.50  55.00  34.84  354
  3  ω   -185.00  -8.00   0.50   32.00    --  -96.50  54.00 120.80  354
  4  ω   -185.00  -8.00   0.50   32.00    --  -96.50  53.00  89.91  354
  5  ω   -185.00  -8.00   0.50   32.00    --  -96.50  55.00  52.64  354
  6  ω   -185.00  -8.00   0.50   32.00    --  -96.50  55.00   7.80  354
  7  ω   -185.00  -8.00   0.50   32.00    --  -96.50  53.00-177.81  354
  8  ω   -185.00-160.00   0.50   32.00    --  -96.50   0.00 -60.00   50
;
_diffrn_measurement_device       'AFC11: Quarter χ 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0267074000
_diffrn_orient_matrix_UB_12      -0.1807602000
_diffrn_orient_matrix_UB_13      -0.0160317000
_diffrn_orient_matrix_UB_21      -0.0754014000
_diffrn_orient_matrix_UB_22      0.0815021000
_diffrn_orient_matrix_UB_23      -0.0207910000
_diffrn_orient_matrix_UB_31      0.0396461000
_diffrn_orient_matrix_UB_32      0.0331697000
_diffrn_orient_matrix_UB_33      -0.0360653000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            38931
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.530
_diffrn_reflns_theta_min         2.558
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku MM-007HF'
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol, toluene'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0818
_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)+14.5800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6452
_reflns_number_total             9215
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03560k3.cif
_cod_data_source_block           TBDON
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1575098.cif.
;
_cod_original_cell_volume        4613.40(13)
_cod_database_code               1575098
_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_max   0.995
_shelx_estimated_absorpt_t_min   0.923
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C14(H14), C16(H16), C18(H18), C41(H41), C43(H43), C51(H51), C53(H53), C62(H62),
  C63(H63), C64(H64), C65(H65), C66(H66)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C67(H67A,H67B,H67C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O9 O 0.46534(14) 0.2905(3) 0.46414(7) 0.0283(6) Uani 1 1 d . . . . .
O20 O 0.71191(14) 0.0241(4) 0.45861(7) 0.0298(6) Uani 1 1 d . . . . .
N10 N 0.55942(16) 0.2461(4) 0.34357(8) 0.0246(6) Uani 1 1 d . . . . .
C1 C 0.7966(2) -0.0979(6) 0.50815(11) 0.0346(9) Uani 1 1 d . . . . .
H1 H 0.828578 -0.126537 0.489170 0.042 Uiso 1 1 calc R U . . .
C2 C 0.8191(2) -0.1398(6) 0.54627(11) 0.0367(9) Uani 1 1 d . . . . .
H2 H 0.867694 -0.195140 0.553600 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7720(2) -0.1028(5) 0.57477(11) 0.0335(9) Uani 1 1 d . . . . .
C4 C 0.7023(2) -0.0214(5) 0.56301(10) 0.0307(8) Uani 1 1 d . . . . .
H4 H 0.669723 0.002066 0.582037 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5293(2) 0.2095(5) 0.56817(10) 0.0299(8) Uani 1 1 d . . . . .
H5 H 0.571062 0.162462 0.585566 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4669(2) 0.2799(5) 0.58347(10) 0.0306(8) Uani 1 1 d . . . . .
C7 C 0.4055(2) 0.3486(5) 0.55774(11) 0.0315(8) Uani 1 1 d . . . . .
H7 H 0.361963 0.396209 0.567600 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4070(2) 0.3487(5) 0.51840(11) 0.0304(8) Uani 1 1 d . . . . .
H8 H 0.364929 0.395501 0.501203 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5127(2) 0.2628(5) 0.40574(10) 0.0265(8) Uani 1 1 d . . . . .
H10 H 0.465868 0.313673 0.393436 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4270(2) 0.1333(5) 0.33533(10) 0.0293(8) Uani 1 1 d . . . . .
H11 H 0.441210 0.056381 0.356495 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3522(2) 0.1349(5) 0.31684(11) 0.0322(9) Uani 1 1 d . . . . .
H12 H 0.315311 0.058032 0.325375 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3285(2) 0.2474(5) 0.28560(11) 0.0328(9) Uani 1 1 d . . . . .
C14 C 0.3855(2) 0.3440(5) 0.27190(11) 0.0301(8) Uani 1 1 d . . . . .
H14 H 0.371415 0.413684 0.249491 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6758(2) 0.4196(5) 0.27105(10) 0.0271(8) Uani 1 1 d . . . . .
H16 H 0.668642 0.486190 0.247844 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7501(2) 0.3674(5) 0.28543(10) 0.0276(8) Uani 1 1 d . . . . .
C18 C 0.7600(2) 0.2732(5) 0.31984(10) 0.0279(8) Uani 1 1 d . . . . .
H18 H 0.810624 0.234022 0.329833 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7263(2) -0.0129(5) 0.49766(10) 0.0261(8) Uani 1 1 d . . . . .
C22 C 0.6759(2) 0.0299(5) 0.52437(10) 0.0269(8) Uani 1 1 d . . . . .
C24 C 0.5342(2) 0.2038(5) 0.52799(10) 0.0263(8) Uani 1 1 d . . . . .
C25 C 0.4714(2) 0.2789(5) 0.50419(10) 0.0260(8) Uani 1 1 d . . . . .
C26 C 0.5241(2) 0.2349(5) 0.44492(10) 0.0254(8) Uani 1 1 d . . . . .
C27 C 0.5902(2) 0.1546(5) 0.46498(10) 0.0245(7) Uani 1 1 d . . . . .
C28 C 0.6467(2) 0.1063(5) 0.44204(10) 0.0259(8) Uani 1 1 d . . . . .
C29 C 0.6425(2) 0.1425(5) 0.40197(10) 0.0257(8) Uani 1 1 d . . . . .
C30 C 0.5714(2) 0.2148(5) 0.38408(10) 0.0243(7) Uani 1 1 d . . . . .
C31 C 0.4828(2) 0.2454(5) 0.32302(10) 0.0252(8) Uani 1 1 d . . . . .
C32 C 0.4635(2) 0.3451(5) 0.28932(10) 0.0265(8) Uani 1 1 d . . . . .
C33 C 0.6099(2) 0.3803(5) 0.28867(10) 0.0258(8) Uani 1 1 d . . . . .
C34 C 0.6230(2) 0.2864(5) 0.32413(10) 0.0249(8) Uani 1 1 d . . . . .
C35 C 0.6984(2) 0.2332(5) 0.34062(10) 0.0266(8) Uani 1 1 d . . . . .
C36 C 0.7987(3) -0.1489(6) 0.61651(12) 0.0431(11) Uani 1 1 d . . . . .
H36A H 0.805523 -0.275577 0.618960 0.065 Uiso 1 1 calc R U . . .
H36B H 0.759780 -0.110499 0.632405 0.065 Uiso 1 1 calc R U . . .
H36C H 0.848072 -0.090587 0.625315 0.065 Uiso 1 1 calc R U . . .
C37 C 0.4654(2) 0.2833(6) 0.62663(11) 0.0367(9) Uani 1 1 d . . . . .
H37A H 0.438638 0.388767 0.633479 0.055 Uiso 1 1 calc R U . . .
H37B H 0.518667 0.283321 0.640185 0.055 Uiso 1 1 calc R U . . .
H37C H 0.438093 0.179898 0.634226 0.055 Uiso 1 1 calc R U . . .
C38 C 0.2443(2) 0.2593(7) 0.26855(13) 0.0450(11) Uani 1 1 d . . . . .
H38A H 0.224464 0.142220 0.261449 0.067 Uiso 1 1 calc R U . . .
H38B H 0.238936 0.333423 0.245441 0.067 Uiso 1 1 calc R U . . .
H38C H 0.214622 0.309881 0.287673 0.067 Uiso 1 1 calc R U . . .
C39 C 0.5121(2) 0.5456(5) 0.23214(10) 0.0261(8) Uani 1 1 d . . . . .
C40 C 0.5262(2) 0.4774(5) 0.19620(10) 0.0292(8) Uani 1 1 d . . . . .
C41 C 0.5185(2) 0.5838(5) 0.16366(10) 0.0296(8) Uani 1 1 d . . . . .
H41 H 0.529727 0.536937 0.139875 0.036 Uiso 1 1 calc R U . . .
C42 C 0.4948(2) 0.7562(5) 0.16484(10) 0.0293(8) Uani 1 1 d . . . . .
C43 C 0.4766(2) 0.8200(5) 0.19963(10) 0.0303(8) Uani 1 1 d . . . . .
H43 H 0.457571 0.935888 0.200667 0.036 Uiso 1 1 calc R U . . .
C44 C 0.4856(2) 0.7190(5) 0.23296(10) 0.0273(8) Uani 1 1 d . . . . .
C45 C 0.5493(3) 0.2898(6) 0.19238(12) 0.0422(10) Uani 1 1 d . . . . .
H45A H 0.605456 0.282742 0.192301 0.063 Uiso 1 1 calc R U . . .
H45B H 0.522404 0.241890 0.168104 0.063 Uiso 1 1 calc R U . . .
H45C H 0.535239 0.222601 0.214228 0.063 Uiso 1 1 calc R U . . .
C46 C 0.4906(3) 0.8707(6) 0.12944(11) 0.0413(10) Uani 1 1 d . . . . .
H46A H 0.444988 0.946350 0.127892 0.062 Uiso 1 1 calc R U . . .
H46B H 0.486798 0.797364 0.106232 0.062 Uiso 1 1 calc R U . . .
H46C H 0.537481 0.942694 0.131192 0.062 Uiso 1 1 calc R U . . .
C47 C 0.4710(3) 0.8021(6) 0.27066(11) 0.0410(10) Uani 1 1 d . . . . .
H47A H 0.437889 0.725393 0.283690 0.061 Uiso 1 1 calc R U . . .
H47B H 0.445294 0.914970 0.265300 0.061 Uiso 1 1 calc R U . . .
H47C H 0.520536 0.819645 0.287373 0.061 Uiso 1 1 calc R U . . .
C48 C 0.8178(2) 0.4092(6) 0.26420(12) 0.0374(10) Uani 1 1 d . . . . .
H48A H 0.817650 0.329203 0.242284 0.056 Uiso 1 1 calc R U . . .
H48B H 0.866377 0.395880 0.281895 0.056 Uiso 1 1 calc R U . . .
H48C H 0.813241 0.529669 0.254688 0.056 Uiso 1 1 calc R U . . .
C49 C 0.7929(2) 0.0521(5) 0.39565(10) 0.0267(8) Uani 1 1 d . . . . .
C50 C 0.8095(2) -0.1205(5) 0.38646(11) 0.0303(8) Uani 1 1 d . . . . .
C51 C 0.8781(2) -0.1992(6) 0.40337(11) 0.0368(9) Uani 1 1 d . . . . .
H51 H 0.887770 -0.317130 0.397164 0.044 Uiso 1 1 calc R U . . .
C52 C 0.9324(2) -0.1107(6) 0.42894(12) 0.0392(10) Uani 1 1 d . . . . .
C53 C 0.9167(2) 0.0622(6) 0.43729(11) 0.0388(10) Uani 1 1 d . . . . .
H53 H 0.953707 0.126045 0.454386 0.047 Uiso 1 1 calc R U . . .
C54 C 0.8484(2) 0.1444(5) 0.42131(11) 0.0310(8) Uani 1 1 d . . . . .
C55 C 0.7524(3) -0.2245(6) 0.35879(14) 0.0464(11) Uani 1 1 d . . . . .
H55A H 0.703540 -0.235892 0.369432 0.070 Uiso 1 1 calc R U . . .
H55B H 0.773727 -0.340821 0.355212 0.070 Uiso 1 1 calc R U . . .
H55C H 0.742931 -0.164364 0.333785 0.070 Uiso 1 1 calc R U . . .
C56 C 1.0060(3) -0.1999(9) 0.44723(16) 0.0662(16) Uani 1 1 d . . . . .
H56A H 0.996835 -0.257229 0.471290 0.099 Uiso 1 1 calc R U . . .
H56B H 1.047252 -0.113051 0.452950 0.099 Uiso 1 1 calc R U . . .
H56C H 1.021457 -0.287385 0.429317 0.099 Uiso 1 1 calc R U . . .
C57 C 0.8323(3) 0.3288(6) 0.43282(13) 0.0458(11) Uani 1 1 d . . . . .
H57A H 0.809733 0.394671 0.409891 0.069 Uiso 1 1 calc R U . . .
H57B H 0.880786 0.384317 0.444293 0.069 Uiso 1 1 calc R U . . .
H57C H 0.795817 0.327494 0.451780 0.069 Uiso 1 1 calc R U . . .
B15 B 0.5282(2) 0.4316(6) 0.27005(12) 0.0262(9) Uani 1 1 d . . . . .
B19 B 0.7119(2) 0.1357(6) 0.37938(12) 0.0269(9) Uani 1 1 d . . . . .
B23 B 0.6006(2) 0.1255(6) 0.50830(12) 0.0254(9) Uani 1 1 d . . . . .
C61 C 0.7717(3) 0.3860(6) 0.58865(15) 0.0506(12) Uani 1 1 d . . . . .
C62 C 0.7004(3) 0.4497(7) 0.59558(16) 0.0549(13) Uani 1 1 d . . . . .
H62 H 0.665823 0.499064 0.574943 0.066 Uiso 1 1 calc R U . . .
C63 C 0.6794(3) 0.4419(7) 0.63211(18) 0.0622(14) Uani 1 1 d . . . . .
H63 H 0.630574 0.486653 0.636510 0.075 Uiso 1 1 calc R U . . .
C64 C 0.7281(4) 0.3706(8) 0.66201(18) 0.0713(16) Uani 1 1 d . . . . .
H64 H 0.713035 0.365485 0.687104 0.086 Uiso 1 1 calc R U . . .
C65 C 0.7991(4) 0.3058(9) 0.65590(18) 0.0734(17) Uani 1 1 d . . . . .
H65 H 0.833233 0.256132 0.676692 0.088 Uiso 1 1 calc R U . . .
C66 C 0.8203(3) 0.3140(7) 0.61914(17) 0.0605(14) Uani 1 1 d . . . . .
H66 H 0.869242 0.269150 0.614874 0.073 Uiso 1 1 calc R U . . .
C67 C 0.7953(3) 0.3948(8) 0.54864(17) 0.0651(15) Uani 1 1 d . . . . .
H67A H 0.753089 0.445742 0.530582 0.098 Uiso 1 1 calc R U . . .
H67B H 0.806413 0.276803 0.540041 0.098 Uiso 1 1 calc R U . . .
H67C H 0.841783 0.467391 0.549373 0.098 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C26 O9 C25 121.2(3) . . ?
C28 O20 C21 122.7(3) . . ?
C30 N10 C31 119.7(3) . . ?
C34 N10 C30 120.0(3) . . ?
C34 N10 C31 120.2(3) . . ?
C2 C1 H1 120.5 . . ?
C2 C1 C21 119.0(4) . . ?
C21 C1 H1 120.5 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C36 120.4(4) . . ?
C4 C3 C2 117.4(3) . . ?
C4 C3 C36 122.2(4) . . ?
C3 C4 H4 117.8 . . ?
C3 C4 C22 124.3(3) . . ?
C22 C4 H4 117.8 . . ?
C6 C5 H5 118.2 . . ?
C6 C5 C24 123.5(4) . . ?
C24 C5 H5 118.2 . . ?
C5 C6 C7 118.0(3) . . ?
C5 C6 C37 121.0(4) . . ?
C7 C6 C37 121.0(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C25 118.9(4) . . ?
C25 C8 H8 120.5 . . ?
C26 C10 H10 120.6 . . ?
C26 C10 C30 118.8(3) . . ?
C30 C10 H10 120.6 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C31 120.2(4) . . ?
C31 C11 H11 119.9 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.7(4) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C38 120.4(4) . . ?
C14 C13 C12 116.9(4) . . ?
C14 C13 C38 122.7(4) . . ?
C13 C14 H14 118.2 . . ?
C13 C14 C32 123.5(4) . . ?
C32 C14 H14 118.2 . . ?
C17 C16 H16 118.0 . . ?
C17 C16 C33 124.0(3) . . ?
C33 C16 H16 118.0 . . ?
C16 C17 C18 117.4(3) . . ?
C16 C17 C48 121.1(3) . . ?
C18 C17 C48 121.5(3) . . ?
C17 C18 H18 118.5 . . ?
C17 C18 C35 123.0(3) . . ?
C35 C18 H18 118.5 . . ?
O20 C21 C1 112.7(3) . . ?
O20 C21 C22 124.3(3) . . ?
C1 C21 C22 123.0(3) . . ?
C4 C22 B23 128.6(3) . . ?
C21 C22 C4 114.6(3) . . ?
C21 C22 B23 116.7(3) . . ?
C5 C24 B23 127.2(3) . . ?
C25 C24 C5 115.0(3) . . ?
C25 C24 B23 117.8(3) . . ?
O9 C25 C8 112.5(3) . . ?
O9 C25 C24 124.3(3) . . ?
C8 C25 C24 123.2(3) . . ?
O9 C26 C10 115.3(3) . . ?
O9 C26 C27 120.7(3) . . ?
C10 C26 C27 124.0(3) . . ?
C26 C27 C28 115.1(3) . . ?
C26 C27 B23 122.5(3) . . ?
C28 C27 B23 122.4(3) . . ?
O20 C28 C27 119.5(3) . . ?
O20 C28 C29 115.8(3) . . ?
C27 C28 C29 124.7(3) . . ?
C28 C29 C30 115.5(3) . . ?
C28 C29 B19 124.4(3) . . ?
C30 C29 B19 119.3(3) . . ?
C10 C30 N10 118.4(3) . . ?
C10 C30 C29 121.5(3) . . ?
C29 C30 N10 120.0(3) . . ?
C11 C31 N10 119.2(3) . . ?
C32 C31 N10 121.1(3) . . ?
C32 C31 C11 119.5(3) . . ?
C14 C32 B15 122.4(3) . . ?
C31 C32 C14 117.5(3) . . ?
C31 C32 B15 119.7(3) . . ?
C16 C33 C34 116.5(3) . . ?
C16 C33 B15 121.8(3) . . ?
C34 C33 B15 121.7(3) . . ?
N10 C34 C33 119.2(3) . . ?
N10 C34 C35 119.1(3) . . ?
C35 C34 C33 121.7(3) . . ?
C18 C35 C34 117.2(3) . . ?
C18 C35 B19 121.7(3) . . ?
C34 C35 B19 121.1(3) . . ?
C3 C36 H36A 109.5 . . ?
C3 C36 H36B 109.5 . . ?
C3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C6 C37 H37A 109.5 . . ?
C6 C37 H37B 109.5 . . ?
C6 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 C38 H38A 109.5 . . ?
C13 C38 H38B 109.5 . . ?
C13 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 B15 120.5(3) . . ?
C44 C39 C40 117.8(3) . . ?
C44 C39 B15 121.7(3) . . ?
C39 C40 C45 121.0(3) . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 C45 119.0(3) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.0(4) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C43 117.9(3) . . ?
C41 C42 C46 120.6(4) . . ?
C43 C42 C46 121.4(4) . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.6(4) . . ?
C44 C43 H43 119.2 . . ?
C39 C44 C47 120.6(3) . . ?
C43 C44 C39 120.5(3) . . ?
C43 C44 C47 118.8(4) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C17 C48 H48A 109.5 . . ?
C17 C48 H48B 109.5 . . ?
C17 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 118.2(3) . . ?
C50 C49 B19 120.2(3) . . ?
C54 C49 B19 121.5(3) . . ?
C49 C50 C55 120.3(4) . . ?
C51 C50 C49 120.3(4) . . ?
C51 C50 C55 119.3(4) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 C50 122.0(4) . . ?
C52 C51 H51 119.0 . . ?
C51 C52 C53 117.7(4) . . ?
C51 C52 C56 120.9(5) . . ?
C53 C52 C56 121.5(5) . . ?
C52 C53 H53 119.0 . . ?
C52 C53 C54 121.9(4) . . ?
C54 C53 H53 119.0 . . ?
C49 C54 C57 120.1(4) . . ?
C53 C54 C49 119.9(4) . . ?
C53 C54 C57 119.9(4) . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C32 B15 C39 123.3(3) . . ?
C33 B15 C32 113.5(3) . . ?
C33 B15 C39 122.9(3) . . ?
C29 B19 C49 123.9(3) . . ?
C35 B19 C29 113.7(3) . . ?
C35 B19 C49 122.2(3) . . ?
C22 B23 C24 132.5(3) . . ?
C27 B23 C22 114.2(3) . . ?
C27 B23 C24 113.2(3) . . ?
C62 C61 C67 120.9(5) . . ?
C66 C61 C62 118.3(5) . . ?
C66 C61 C67 120.8(5) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.6(5) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.5(5) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.1(6) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 120.3 . . ?
C64 C65 C66 119.3(6) . . ?
C66 C65 H65 120.3 . . ?
C61 C66 C65 121.1(5) . . ?
C61 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 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
O9 C25 1.389(4) . ?
O9 C26 1.369(4) . ?
O20 C21 1.380(4) . ?
O20 C28 1.356(4) . ?
N10 C30 1.420(4) . ?
N10 C31 1.423(4) . ?
N10 C34 1.413(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(5) . ?
C1 C21 1.391(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(5) . ?
C3 C4 1.376(5) . ?
C3 C36 1.507(5) . ?
C4 H4 0.9500 . ?
C4 C22 1.417(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(5) . ?
C5 C24 1.417(5) . ?
C6 C7 1.398(5) . ?
C6 C37 1.510(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(5) . ?
C8 H8 0.9500 . ?
C8 C25 1.395(5) . ?
C10 H10 0.9500 . ?
C10 C26 1.371(5) . ?
C10 C30 1.405(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(5) . ?
C11 C31 1.410(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.405(6) . ?
C13 C14 1.377(5) . ?
C13 C38 1.508(5) . ?
C14 H14 0.9500 . ?
C14 C32 1.409(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C16 C33 1.411(5) . ?
C17 C18 1.390(5) . ?
C17 C48 1.514(5) . ?
C18 H18 0.9500 . ?
C18 C35 1.413(5) . ?
C21 C22 1.407(5) . ?
C22 B23 1.538(5) . ?
C24 C25 1.401(5) . ?
C24 B23 1.548(5) . ?
C26 C27 1.403(5) . ?
C27 C28 1.404(5) . ?
C27 B23 1.513(5) . ?
C28 C29 1.417(5) . ?
C29 C30 1.419(5) . ?
C29 B19 1.536(5) . ?
C31 C32 1.403(5) . ?
C32 B15 1.542(5) . ?
C33 C34 1.421(5) . ?
C33 B15 1.530(5) . ?
C34 C35 1.417(5) . ?
C35 B19 1.534(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.412(5) . ?
C39 C44 1.408(5) . ?
C39 B15 1.577(5) . ?
C40 C41 1.389(5) . ?
C40 C45 1.503(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(6) . ?
C42 C43 1.386(5) . ?
C42 C46 1.509(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(5) . ?
C44 C47 1.515(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.400(5) . ?
C49 C54 1.412(5) . ?
C49 B19 1.580(5) . ?
C50 C51 1.393(5) . ?
C50 C55 1.512(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(6) . ?
C52 C53 1.392(7) . ?
C52 C56 1.512(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(6) . ?
C54 C57 1.506(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 C62 1.387(7) . ?
C61 C66 1.379(7) . ?
C61 C67 1.512(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.377(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.363(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.378(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.386(8) . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 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
O9 C26 C27 C28 -179.0(3) . . . . ?
O9 C26 C27 B23 -0.2(6) . . . . ?
O20 C21 C22 C4 179.8(3) . . . . ?
O20 C21 C22 B23 -0.5(5) . . . . ?
O20 C28 C29 C30 174.8(3) . . . . ?
O20 C28 C29 B19 -15.1(5) . . . . ?
N10 C31 C32 C14 -176.8(3) . . . . ?
N10 C31 C32 B15 10.8(5) . . . . ?
N10 C34 C35 C18 178.8(3) . . . . ?
N10 C34 C35 B19 -1.0(5) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C1 C2 C3 C36 -179.4(4) . . . . ?
C1 C21 C22 C4 -0.3(6) . . . . ?
C1 C21 C22 B23 179.4(4) . . . . ?
C2 C1 C21 O20 178.7(4) . . . . ?
C2 C1 C21 C22 -1.2(6) . . . . ?
C2 C3 C4 C22 -1.2(6) . . . . ?
C3 C4 C22 C21 1.5(6) . . . . ?
C3 C4 C22 B23 -178.2(4) . . . . ?
C4 C22 B23 C24 4.1(7) . . . . ?
C4 C22 B23 C27 -178.3(4) . . . . ?
C5 C6 C7 C8 -0.7(6) . . . . ?
C5 C24 C25 O9 178.6(3) . . . . ?
C5 C24 C25 C8 -2.3(6) . . . . ?
C5 C24 B23 C22 2.3(7) . . . . ?
C5 C24 B23 C27 -175.4(4) . . . . ?
C6 C5 C24 C25 1.3(6) . . . . ?
C6 C5 C24 B23 -178.9(4) . . . . ?
C6 C7 C8 C25 -0.2(6) . . . . ?
C7 C8 C25 O9 -179.0(3) . . . . ?
C7 C8 C25 C24 1.8(6) . . . . ?
C10 C26 C27 C28 1.4(5) . . . . ?
C10 C26 C27 B23 -179.8(4) . . . . ?
C11 C12 C13 C14 6.1(6) . . . . ?
C11 C12 C13 C38 -173.7(4) . . . . ?
C11 C31 C32 C14 7.6(5) . . . . ?
C11 C31 C32 B15 -164.8(3) . . . . ?
C12 C11 C31 N10 177.6(3) . . . . ?
C12 C11 C31 C32 -6.7(5) . . . . ?
C12 C13 C14 C32 -5.0(6) . . . . ?
C13 C14 C32 C31 -1.8(6) . . . . ?
C13 C14 C32 B15 170.5(4) . . . . ?
C14 C32 B15 C33 -166.0(3) . . . . ?
C14 C32 B15 C39 7.8(6) . . . . ?
C16 C17 C18 C35 -1.4(6) . . . . ?
C16 C33 C34 N10 178.7(3) . . . . ?
C16 C33 C34 C35 -0.8(5) . . . . ?
C16 C33 B15 C32 168.2(3) . . . . ?
C16 C33 B15 C39 -5.6(6) . . . . ?
C17 C16 C33 C34 2.4(6) . . . . ?
C17 C16 C33 B15 -176.0(4) . . . . ?
C17 C18 C35 C34 2.8(6) . . . . ?
C17 C18 C35 B19 -177.3(4) . . . . ?
C18 C35 B19 C29 166.3(3) . . . . ?
C18 C35 B19 C49 -8.5(6) . . . . ?
C21 O20 C28 C27 -0.9(5) . . . . ?
C21 O20 C28 C29 176.9(3) . . . . ?
C21 C1 C2 C3 1.6(7) . . . . ?
C21 C22 B23 C24 -175.6(4) . . . . ?
C21 C22 B23 C27 2.1(5) . . . . ?
C24 C5 C6 C7 0.1(6) . . . . ?
C24 C5 C6 C37 -179.5(4) . . . . ?
C25 O9 C26 C10 -176.4(3) . . . . ?
C25 O9 C26 C27 4.0(5) . . . . ?
C25 C24 B23 C22 -178.0(4) . . . . ?
C25 C24 B23 C27 4.4(5) . . . . ?
C26 O9 C25 C8 177.5(3) . . . . ?
C26 O9 C25 C24 -3.3(5) . . . . ?
C26 C10 C30 N10 -179.2(3) . . . . ?
C26 C10 C30 C29 -1.5(5) . . . . ?
C26 C27 C28 O20 -178.5(3) . . . . ?
C26 C27 C28 C29 3.9(6) . . . . ?
C26 C27 B23 C22 178.1(3) . . . . ?
C26 C27 B23 C24 -3.8(5) . . . . ?
C27 C28 C29 C30 -7.5(6) . . . . ?
C27 C28 C29 B19 162.6(4) . . . . ?
C28 O20 C21 C1 179.9(3) . . . . ?
C28 O20 C21 C22 -0.2(6) . . . . ?
C28 C27 B23 C22 -3.2(5) . . . . ?
C28 C27 B23 C24 174.9(3) . . . . ?
C28 C29 C30 N10 -176.2(3) . . . . ?
C28 C29 C30 C10 6.1(5) . . . . ?
C28 C29 B19 C35 -162.0(4) . . . . ?
C28 C29 B19 C49 12.7(6) . . . . ?
C30 N10 C31 C11 -32.7(5) . . . . ?
C30 N10 C31 C32 151.7(3) . . . . ?
C30 N10 C34 C33 -156.1(3) . . . . ?
C30 N10 C34 C35 23.5(5) . . . . ?
C30 C10 C26 O9 177.9(3) . . . . ?
C30 C10 C26 C27 -2.5(6) . . . . ?
C30 C29 B19 C35 7.7(5) . . . . ?
C30 C29 B19 C49 -177.6(4) . . . . ?
C31 N10 C30 C10 -29.1(5) . . . . ?
C31 N10 C30 C29 153.1(3) . . . . ?
C31 N10 C34 C33 20.8(5) . . . . ?
C31 N10 C34 C35 -159.6(3) . . . . ?
C31 C11 C12 C13 -0.4(6) . . . . ?
C31 C32 B15 C33 6.1(5) . . . . ?
C31 C32 B15 C39 179.9(3) . . . . ?
C33 C16 C17 C18 -1.3(6) . . . . ?
C33 C16 C17 C48 177.9(4) . . . . ?
C33 C34 C35 C18 -1.6(5) . . . . ?
C33 C34 C35 B19 178.5(4) . . . . ?
C34 N10 C30 C10 147.7(3) . . . . ?
C34 N10 C30 C29 -30.0(5) . . . . ?
C34 N10 C31 C11 150.4(3) . . . . ?
C34 N10 C31 C32 -25.2(5) . . . . ?
C34 C33 B15 C32 -10.1(5) . . . . ?
C34 C33 B15 C39 176.1(4) . . . . ?
C34 C35 B19 C29 -13.9(5) . . . . ?
C34 C35 B19 C49 171.4(4) . . . . ?
C36 C3 C4 C22 177.8(4) . . . . ?
C37 C6 C7 C8 178.9(4) . . . . ?
C38 C13 C14 C32 174.8(4) . . . . ?
C39 C40 C41 C42 -1.9(6) . . . . ?
C40 C39 C44 C43 -2.3(5) . . . . ?
C40 C39 C44 C47 -178.5(4) . . . . ?
C40 C39 B15 C32 -104.5(4) . . . . ?
C40 C39 B15 C33 68.7(5) . . . . ?
C40 C41 C42 C43 -1.8(6) . . . . ?
C40 C41 C42 C46 177.0(4) . . . . ?
C41 C42 C43 C44 3.4(6) . . . . ?
C42 C43 C44 C39 -1.4(6) . . . . ?
C42 C43 C44 C47 174.9(4) . . . . ?
C44 C39 C40 C41 3.8(5) . . . . ?
C44 C39 C40 C45 -175.8(4) . . . . ?
C44 C39 B15 C32 77.5(5) . . . . ?
C44 C39 B15 C33 -109.3(4) . . . . ?
C45 C40 C41 C42 177.8(4) . . . . ?
C46 C42 C43 C44 -175.4(4) . . . . ?
C48 C17 C18 C35 179.4(4) . . . . ?
C49 C50 C51 C52 -1.3(6) . . . . ?
C50 C49 C54 C53 -1.2(5) . . . . ?
C50 C49 C54 C57 -178.5(3) . . . . ?
C50 C49 B19 C29 95.8(5) . . . . ?
C50 C49 B19 C35 -90.0(5) . . . . ?
C50 C51 C52 C53 -0.4(6) . . . . ?
C50 C51 C52 C56 179.3(4) . . . . ?
C51 C52 C53 C54 1.2(6) . . . . ?
C52 C53 C54 C49 -0.4(6) . . . . ?
C52 C53 C54 C57 176.9(4) . . . . ?
C54 C49 C50 C51 2.1(5) . . . . ?
C54 C49 C50 C55 -179.3(4) . . . . ?
C54 C49 B19 C29 -80.7(5) . . . . ?
C54 C49 B19 C35 93.5(5) . . . . ?
C55 C50 C51 C52 -179.9(4) . . . . ?
C56 C52 C53 C54 -178.5(4) . . . . ?
B15 C33 C34 N10 -2.9(5) . . . . ?
B15 C33 C34 C35 177.6(4) . . . . ?
B15 C39 C40 C41 -174.2(3) . . . . ?
B15 C39 C40 C45 6.1(5) . . . . ?
B15 C39 C44 C43 175.8(3) . . . . ?
B15 C39 C44 C47 -0.5(5) . . . . ?
B19 C29 C30 N10 13.2(5) . . . . ?
B19 C29 C30 C10 -164.5(4) . . . . ?
B19 C49 C50 C51 -174.6(3) . . . . ?
B19 C49 C50 C55 4.0(5) . . . . ?
B19 C49 C54 C53 175.3(3) . . . . ?
B19 C49 C54 C57 -1.9(5) . . . . ?
B23 C24 C25 O9 -1.2(5) . . . . ?
B23 C24 C25 C8 177.9(4) . . . . ?
B23 C27 C28 O20 2.7(5) . . . . ?
B23 C27 C28 C29 -174.9(4) . . . . ?
C61 C62 C63 C64 -0.4(8) . . . . ?
C62 C61 C66 C65 -0.3(8) . . . . ?
C62 C63 C64 C65 0.2(9) . . . . ?
C63 C64 C65 C66 -0.1(10) . . . . ?
C64 C65 C66 C61 0.1(9) . . . . ?
C66 C61 C62 C63 0.5(8) . . . . ?
C67 C61 C62 C63 -179.7(5) . . . . ?
C67 C61 C66 C65 179.9(5) . . . . ?
