#------------------------------------------------------------------------------
#$Date: 2022-07-23 01:21:04 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276795 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130375.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_7130375
loop_
_publ_author_name
'Chan, Chin-Yiu'
'Suresh, Subeesh Madayanad'
'Lee, Yi-Ting'
'Tsuchiya, Youichi'
'Matulaitis, Tomas'
'Hall, David'
'Slawin, Alexandra'
'Warriner, Stuart'
'Beljonne, David'
'Olivier, Yoann'
'Adachi, Chihaya'
'Zysman-Colman, Eli'
_publ_section_title
;
 Two Boron Atoms versus One: High-performance Deep-blue Multi-resonance
 Thermally Activated Delayed Fluorescence Emitters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03347J
_journal_year                    2022
_chemical_formula_moiety         'C41 H34 B N O2'
_chemical_formula_sum            'C41 H34 B N O2'
_chemical_formula_weight         583.54
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-01-14
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2022-05-06 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.424(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   12.472(6)
_cell_length_b                   27.025(10)
_cell_length_c                   19.685(9)
_cell_measurement_reflns_used    2437
_cell_measurement_temperature    173
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      1.70
_cell_volume                     6454(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.3498
_diffrn_reflns_av_unetI/netI     0.2113
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            82305
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.454
_diffrn_reflns_theta_min         1.679
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2464.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     821
_refine_ls_number_reflns         11857
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2529
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1048P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4163
_reflns_number_total             11857
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d2cc03347j3.cif
_cod_data_source_block           1B-DTACrs
_cod_database_code               7130375
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+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
O7 O 0.5992(3) 0.89797(14) 0.4787(2) 0.0511(10) Uani 1 1 d . . . . .
O10 O 0.8114(3) 0.76062(14) 0.4451(2) 0.0454(10) Uani 1 1 d . . . . .
O57 O 0.5010(3) 0.88767(13) 0.2272(2) 0.0518(11) Uani 1 1 d . . . . .
O60 O 0.2809(3) 0.75920(13) 0.2811(2) 0.0459(10) Uani 1 1 d . . . . .
N4 N 0.4384(3) 0.73514(17) 0.4715(2) 0.0450(12) Uani 1 1 d . . . . .
N54 N 0.6395(3) 0.72045(16) 0.2392(2) 0.0416(11) Uani 1 1 d . . . . .
C1 C 0.6245(4) 0.74501(19) 0.4553(3) 0.0390(14) Uani 1 1 d . . . . .
C2 C 0.5310(4) 0.6595(2) 0.4458(3) 0.0428(14) Uani 1 1 d . . . . .
C3 C 0.4372(4) 0.6833(2) 0.4598(3) 0.0445(14) Uani 1 1 d . . . . .
C5 C 0.5260(4) 0.7655(2) 0.4674(3) 0.0384(13) Uani 1 1 d . . . . .
C6 C 0.5169(4) 0.8168(2) 0.4764(3) 0.0435(14) Uani 1 1 d . . . . .
H6 H 0.451062 0.830615 0.484613 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6054(4) 0.8469(2) 0.4731(3) 0.0417(14) Uani 1 1 d . . . . .
C8 C 0.7058(4) 0.8295(2) 0.4619(3) 0.0411(14) Uani 1 1 d . . . . .
C9 C 0.7113(4) 0.7781(2) 0.4536(3) 0.0389(13) Uani 1 1 d . . . . .
C11 C 0.8327(4) 0.7098(2) 0.4420(3) 0.0446(14) Uani 1 1 d . . . . .
C12 C 0.7539(4) 0.6731(2) 0.4397(3) 0.0441(14) Uani 1 1 d . . . . .
C13 C 0.5191(4) 0.6078(2) 0.4327(3) 0.0539(16) Uani 1 1 d . . . . .
H13 H 0.579740 0.590348 0.422715 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4234(5) 0.5812(2) 0.4337(3) 0.0521(16) Uani 1 1 d . . . . .
C15 C 0.3355(5) 0.6070(2) 0.4491(3) 0.0551(17) Uani 1 1 d . . . . .
H15 H 0.269950 0.589645 0.450834 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3413(4) 0.6566(2) 0.4617(3) 0.0495(15) Uani 1 1 d . . . . .
H16 H 0.279930 0.673373 0.471959 0.059 Uiso 1 1 calc R U . . .
C17 C 0.4152(5) 0.5263(2) 0.4161(4) 0.0685(19) Uani 1 1 d . . . . .
H17A H 0.372254 0.521739 0.368129 0.082 Uiso 1 1 calc R U . . .
H17B H 0.378747 0.509045 0.448390 0.082 Uiso 1 1 calc R U . . .
H17C H 0.489363 0.512660 0.420643 0.082 Uiso 1 1 calc R U . . .
C18 C 0.3484(4) 0.75608(19) 0.4974(3) 0.0410(14) Uani 1 1 d . . . . .
C19 C 0.3531(4) 0.7545(2) 0.5683(3) 0.0507(16) Uani 1 1 d . . . . .
H19 H 0.415220 0.740672 0.599764 0.061 Uiso 1 1 calc R U . . .
C20 C 0.2654(4) 0.7736(2) 0.5927(3) 0.0532(16) Uani 1 1 d . . . . .
H20 H 0.268358 0.771931 0.641292 0.064 Uiso 1 1 calc R U . . .
C21 C 0.1738(4) 0.7948(2) 0.5486(3) 0.0483(15) Uani 1 1 d . . . . .
C22 C 0.1725(4) 0.7959(2) 0.4782(3) 0.0486(16) Uani 1 1 d . . . . .
H22 H 0.110898 0.810246 0.446736 0.058 Uiso 1 1 calc R U . . .
C23 C 0.2576(4) 0.7767(2) 0.4517(3) 0.0487(15) Uani 1 1 d . . . . .
H23 H 0.253926 0.777636 0.402927 0.058 Uiso 1 1 calc R U . . .
C24 C 0.0815(5) 0.8151(3) 0.5775(4) 0.072(2) Uani 1 1 d . . . . .
H24A H 0.010824 0.803491 0.548924 0.086 Uiso 1 1 calc R U . . .
H24B H 0.083492 0.851314 0.576734 0.086 Uiso 1 1 calc R U . . .
H24C H 0.089768 0.803610 0.625669 0.086 Uiso 1 1 calc R U . . .
C25 C 0.5106(4) 0.91772(19) 0.5039(4) 0.0493(16) Uani 1 1 d . . . . .
C26 C 0.5026(5) 0.9100(2) 0.5716(4) 0.0584(17) Uani 1 1 d . . . . .
H26 H 0.554513 0.889762 0.602365 0.070 Uiso 1 1 calc R U . . .
C27 C 0.4176(5) 0.9323(2) 0.5934(4) 0.0635(18) Uani 1 1 d . . . . .
H27 H 0.411111 0.926831 0.639920 0.076 Uiso 1 1 calc R U . . .
C28 C 0.3415(4) 0.9622(2) 0.5510(4) 0.0596(18) Uani 1 1 d . . . . .
C29 C 0.3512(5) 0.9697(2) 0.4832(4) 0.0589(18) Uani 1 1 d . . . . .
H29 H 0.299677 0.990392 0.452894 0.071 Uiso 1 1 calc R U . . .
C30 C 0.4357(4) 0.9473(2) 0.4590(4) 0.0545(16) Uani 1 1 d . . . . .
H30 H 0.441841 0.952306 0.412247 0.065 Uiso 1 1 calc R U . . .
C31 C 0.2499(5) 0.9872(3) 0.5782(4) 0.083(2) Uani 1 1 d . . . . .
H31A H 0.178205 0.978361 0.548174 0.100 Uiso 1 1 calc R U . . .
H31B H 0.259514 1.023141 0.577990 0.100 Uiso 1 1 calc R U . . .
H31C H 0.253114 0.975966 0.626030 0.100 Uiso 1 1 calc R U . . .
C32 C 0.8015(4) 0.8628(2) 0.4597(3) 0.0433(14) Uani 1 1 d . . . . .
C33 C 0.8544(4) 0.8915(2) 0.5169(3) 0.0474(15) Uani 1 1 d . . . . .
C34 C 0.9424(4) 0.9222(2) 0.5095(4) 0.0544(16) Uani 1 1 d . . . . .
H34 H 0.978926 0.941890 0.548012 0.065 Uiso 1 1 calc R U . . .
C35 C 0.9771(5) 0.9246(2) 0.4473(4) 0.0599(18) Uani 1 1 d . . . . .
H35 H 1.035966 0.945849 0.443474 0.072 Uiso 1 1 calc R U . . .
C36 C 0.9254(5) 0.8957(2) 0.3908(4) 0.0582(18) Uani 1 1 d . . . . .
H36 H 0.950077 0.896033 0.348658 0.070 Uiso 1 1 calc R U . . .
C37 C 0.8366(4) 0.8662(2) 0.3972(3) 0.0489(15) Uani 1 1 d . . . . .
H37 H 0.798525 0.847768 0.357813 0.059 Uiso 1 1 calc R U . . .
C38 C 0.8254(5) 0.8889(2) 0.5869(3) 0.0608(18) Uani 1 1 d . . . . .
H38A H 0.802821 0.855113 0.595055 0.073 Uiso 1 1 calc R U . . .
H38B H 0.764668 0.911781 0.587481 0.073 Uiso 1 1 calc R U . . .
H38C H 0.889781 0.898140 0.623593 0.073 Uiso 1 1 calc R U . . .
C39 C 0.9421(4) 0.7008(2) 0.4393(3) 0.0503(16) Uani 1 1 d . . . . .
H39 H 0.992599 0.727209 0.439994 0.060 Uiso 1 1 calc R U . . .
C40 C 0.9740(5) 0.6522(2) 0.4354(3) 0.0568(17) Uani 1 1 d . . . . .
H40 H 1.048039 0.645242 0.433710 0.068 Uiso 1 1 calc R U . . .
C41 C 0.9013(5) 0.6131(2) 0.4340(4) 0.0579(17) Uani 1 1 d . . . . .
C42 C 0.7939(4) 0.6244(2) 0.4365(3) 0.0556(17) Uani 1 1 d . . . . .
H42 H 0.744013 0.597798 0.436104 0.067 Uiso 1 1 calc R U . . .
C43 C 0.9379(6) 0.5599(2) 0.4291(5) 0.090(2) Uani 1 1 d . . . . .
H43A H 0.872926 0.538436 0.416335 0.108 Uiso 1 1 calc R U . . .
H43B H 0.983403 0.549457 0.474358 0.108 Uiso 1 1 calc R U . . .
H43C H 0.980931 0.557357 0.393438 0.108 Uiso 1 1 calc R U . . .
C51 C 0.4590(4) 0.7368(2) 0.2614(3) 0.0395(14) Uani 1 1 d . . . . .
C52 C 0.5334(4) 0.6477(2) 0.2611(3) 0.0422(14) Uani 1 1 d . . . . .
C53 C 0.6306(4) 0.6685(2) 0.2477(3) 0.0428(14) Uani 1 1 d . . . . .
C55 C 0.5576(4) 0.7541(2) 0.2453(3) 0.0416(14) Uani 1 1 d . . . . .
C56 C 0.5737(4) 0.8048(2) 0.2349(3) 0.0446(15) Uani 1 1 d . . . . .
H56 H 0.640815 0.816301 0.225540 0.053 Uiso 1 1 calc R U . . .
C57 C 0.4911(4) 0.8375(2) 0.2386(3) 0.0434(14) Uani 1 1 d . . . . .
C58 C 0.3905(4) 0.8235(2) 0.2544(3) 0.0411(14) Uani 1 1 d . . . . .
C59 C 0.3792(4) 0.7731(2) 0.2660(3) 0.0400(14) Uani 1 1 d . . . . .
C61 C 0.2483(4) 0.7092(2) 0.2799(3) 0.0460(15) Uani 1 1 d . . . . .
C62 C 0.3155(4) 0.6700(2) 0.2707(3) 0.0440(14) Uani 1 1 d . . . . .
C63 C 0.5329(4) 0.5953(2) 0.2700(3) 0.0516(16) Uani 1 1 d . . . . .
H63 H 0.469058 0.580421 0.279715 0.062 Uiso 1 1 calc R U . . .
C64 C 0.6196(4) 0.5651(2) 0.2652(3) 0.0557(17) Uani 1 1 d . . . . .
C65 C 0.7144(4) 0.5879(2) 0.2517(3) 0.0574(17) Uani 1 1 d . . . . .
H65 H 0.775486 0.567871 0.248134 0.069 Uiso 1 1 calc R U . . .
C66 C 0.7207(4) 0.6384(2) 0.2437(3) 0.0477(15) Uani 1 1 d . . . . .
H66 H 0.785934 0.652837 0.235497 0.057 Uiso 1 1 calc R U . . .
C67 C 0.6132(5) 0.5094(2) 0.2728(4) 0.080(2) Uani 1 1 d . . . . .
H67A H 0.536061 0.499422 0.267111 0.095 Uiso 1 1 calc R U . . .
H67B H 0.655509 0.499471 0.319184 0.095 Uiso 1 1 calc R U . . .
H67C H 0.643919 0.493187 0.236957 0.095 Uiso 1 1 calc R U . . .
C68 C 0.7361(4) 0.73946(19) 0.2184(3) 0.0386(13) Uani 1 1 d . . . . .
C69 C 0.7397(4) 0.7401(2) 0.1489(3) 0.0468(15) Uani 1 1 d . . . . .
H69 H 0.681583 0.725729 0.114758 0.056 Uiso 1 1 calc R U . . .
C70 C 0.8284(4) 0.7619(2) 0.1290(3) 0.0548(16) Uani 1 1 d . . . . .
H70 H 0.831723 0.761062 0.081332 0.066 Uiso 1 1 calc R U . . .
C71 C 0.9128(4) 0.7850(2) 0.1778(3) 0.0480(15) Uani 1 1 d . . . . .
C72 C 0.9061(4) 0.7840(2) 0.2465(3) 0.0473(15) Uani 1 1 d . . . . .
H72 H 0.962498 0.799523 0.280718 0.057 Uiso 1 1 calc R U . . .
C73 C 0.8198(4) 0.7612(2) 0.2674(3) 0.0468(15) Uani 1 1 d . . . . .
H73 H 0.818172 0.760567 0.315406 0.056 Uiso 1 1 calc R U . . .
C74 C 1.0077(5) 0.8095(2) 0.1547(4) 0.072(2) Uani 1 1 d . . . . .
H74A H 1.074991 0.789988 0.171158 0.087 Uiso 1 1 calc R U . . .
H74B H 1.018865 0.842926 0.174342 0.087 Uiso 1 1 calc R U . . .
H74C H 0.990714 0.811430 0.103579 0.087 Uiso 1 1 calc R U . . .
C75 C 0.5919(4) 0.9017(2) 0.1998(3) 0.0452(15) Uani 1 1 d . . . . .
C76 C 0.5918(4) 0.8926(2) 0.1304(3) 0.0485(15) Uani 1 1 d . . . . .
H76 H 0.530078 0.877343 0.100226 0.058 Uiso 1 1 calc R U . . .
C77 C 0.6829(4) 0.9061(2) 0.1057(3) 0.0507(15) Uani 1 1 d . . . . .
H77 H 0.684105 0.899158 0.058610 0.061 Uiso 1 1 calc R U . . .
C78 C 0.7727(4) 0.9297(2) 0.1485(4) 0.0528(16) Uani 1 1 d . . . . .
C79 C 0.7701(4) 0.9384(2) 0.2173(3) 0.0521(16) Uani 1 1 d . . . . .
H79 H 0.831491 0.954034 0.247335 0.063 Uiso 1 1 calc R U . . .
C80 C 0.6795(4) 0.9249(2) 0.2440(3) 0.0497(15) Uani 1 1 d . . . . .
H80 H 0.678403 0.931516 0.291200 0.060 Uiso 1 1 calc R U . . .
C81 C 0.8696(4) 0.9451(2) 0.1185(4) 0.069(2) Uani 1 1 d . . . . .
H81A H 0.926171 0.960727 0.155165 0.083 Uiso 1 1 calc R U . . .
H81B H 0.844278 0.968705 0.080333 0.083 Uiso 1 1 calc R U . . .
H81C H 0.900635 0.915890 0.100688 0.083 Uiso 1 1 calc R U . . .
C82 C 0.3027(4) 0.8606(2) 0.2578(3) 0.0430(14) Uani 1 1 d . . . . .
C83 C 0.2442(4) 0.8858(2) 0.1985(3) 0.0467(15) Uani 1 1 d . . . . .
C84 C 0.1650(4) 0.9206(2) 0.2062(4) 0.0574(18) Uani 1 1 d . . . . .
H84 H 0.125605 0.938116 0.166313 0.069 Uiso 1 1 calc R U . . .
C85 C 0.1427(5) 0.9301(2) 0.2703(4) 0.0619(19) Uani 1 1 d . . . . .
H85 H 0.088449 0.953927 0.274087 0.074 Uiso 1 1 calc R U . . .
C86 C 0.1986(5) 0.9052(2) 0.3290(4) 0.0620(18) Uani 1 1 d . . . . .
H86 H 0.181994 0.910911 0.373085 0.074 Uiso 1 1 calc R U . . .
C87 C 0.2797(4) 0.8715(2) 0.3223(3) 0.0536(16) Uani 1 1 d . . . . .
H87 H 0.320847 0.855309 0.362925 0.064 Uiso 1 1 calc R U . . .
C88 C 0.2624(5) 0.8764(2) 0.1267(3) 0.0614(17) Uani 1 1 d . . . . .
H88A H 0.281384 0.841533 0.122433 0.074 Uiso 1 1 calc R U . . .
H88B H 0.322700 0.897354 0.119125 0.074 Uiso 1 1 calc R U . . .
H88C H 0.194839 0.884236 0.091601 0.074 Uiso 1 1 calc R U . . .
C89 C 0.1403(4) 0.7046(2) 0.2866(3) 0.0510(16) Uani 1 1 d . . . . .
H89 H 0.099701 0.732771 0.295075 0.061 Uiso 1 1 calc R U . . .
C90 C 0.0933(4) 0.6576(2) 0.2807(3) 0.0545(17) Uani 1 1 d . . . . .
H90 H 0.019717 0.653587 0.285526 0.065 Uiso 1 1 calc R U . . .
C91 C 0.1526(4) 0.6161(2) 0.2678(3) 0.0511(16) Uani 1 1 d . . . . .
C92 C 0.2622(4) 0.6235(2) 0.2645(3) 0.0500(15) Uani 1 1 d . . . . .
H92 H 0.303821 0.595267 0.257706 0.060 Uiso 1 1 calc R U . . .
C93 C 0.0993(5) 0.5659(2) 0.2594(4) 0.073(2) Uani 1 1 d . . . . .
H93A H 0.022590 0.568838 0.263304 0.087 Uiso 1 1 calc R U . . .
H93B H 0.139419 0.543768 0.296009 0.087 Uiso 1 1 calc R U . . .
H93C H 0.101014 0.552392 0.213491 0.087 Uiso 1 1 calc R U . . .
B1 B 0.6354(5) 0.6897(2) 0.4455(3) 0.0422(16) Uani 1 1 d . . . . .
B51 B 0.4354(5) 0.6821(2) 0.2656(3) 0.0407(16) Uani 1 1 d . . . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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
C7 O7 C25 117.7(4) . . ?
C9 O10 C11 121.8(4) . . ?
C57 O57 C75 115.7(4) . . ?
C59 O60 C61 121.7(4) . . ?
C5 N4 C3 123.6(4) . . ?
C5 N4 C18 118.4(4) . . ?
C3 N4 C18 117.5(4) . . ?
C55 N54 C53 123.8(4) . . ?
C55 N54 C68 117.7(4) . . ?
C53 N54 C68 118.3(4) . . ?
C9 C1 C5 117.2(5) . . ?
C9 C1 B1 122.0(4) . . ?
C5 C1 B1 120.8(5) . . ?
C3 C2 C13 115.1(5) . . ?
C3 C2 B1 120.0(5) . . ?
C13 C2 B1 124.9(5) . . ?
C16 C3 C2 121.4(5) . . ?
C16 C3 N4 118.6(5) . . ?
C2 C3 N4 120.0(4) . . ?
N4 C5 C6 119.3(4) . . ?
N4 C5 C1 120.4(5) . . ?
C6 C5 C1 120.3(4) . . ?
C7 C6 C5 119.0(5) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 O7 121.3(4) . . ?
C6 C7 C8 124.1(5) . . ?
O7 C7 C8 114.5(4) . . ?
C9 C8 C7 114.8(4) . . ?
C9 C8 C32 122.0(4) . . ?
C7 C8 C32 123.2(5) . . ?
O10 C9 C8 115.1(4) . . ?
O10 C9 C1 120.4(5) . . ?
C8 C9 C1 124.6(4) . . ?
C12 C11 C39 124.4(5) . . ?
C12 C11 O10 124.0(4) . . ?
C39 C11 O10 111.6(5) . . ?
C11 C12 C42 114.3(5) . . ?
C11 C12 B1 117.7(5) . . ?
C42 C12 B1 128.0(5) . . ?
C14 C13 C2 123.8(5) . . ?
C14 C13 H13 118.1 . . ?
C2 C13 H13 118.1 . . ?
C15 C14 C13 117.7(5) . . ?
C15 C14 C17 121.5(5) . . ?
C13 C14 C17 120.7(5) . . ?
C16 C15 C14 121.4(5) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C3 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C3 C16 H16 119.7 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 120.2(5) . . ?
C19 C18 N4 119.2(5) . . ?
C23 C18 N4 120.6(5) . . ?
C18 C19 C20 119.0(5) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 122.4(6) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C22 C21 C20 116.8(5) . . ?
C22 C21 C24 122.7(5) . . ?
C20 C21 C24 120.5(6) . . ?
C21 C22 C23 122.5(5) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C18 119.0(6) . . ?
C22 C23 H23 120.5 . . ?
C18 C23 H23 120.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 121.2(5) . . ?
C26 C25 O7 121.3(5) . . ?
C30 C25 O7 117.4(6) . . ?
C27 C26 C25 118.1(6) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C28 C27 C26 123.0(7) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C27 C28 C29 118.0(6) . . ?
C27 C28 C31 121.0(7) . . ?
C29 C28 C31 120.9(6) . . ?
C28 C29 C30 120.7(6) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 119.0(6) . . ?
C25 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 119.0(5) . . ?
C33 C32 C8 122.5(5) . . ?
C37 C32 C8 118.4(5) . . ?
C32 C33 C34 118.4(6) . . ?
C32 C33 C38 122.8(5) . . ?
C34 C33 C38 118.7(6) . . ?
C35 C34 C33 121.7(6) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 118.7(6) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C36 C37 C32 122.2(6) . . ?
C36 C37 H37 118.9 . . ?
C32 C37 H37 118.9 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C11 117.6(5) . . ?
C40 C39 H39 121.2 . . ?
C11 C39 H39 121.2 . . ?
C39 C40 C41 122.0(5) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C42 C41 C40 117.6(5) . . ?
C42 C41 C43 121.2(6) . . ?
C40 C41 C43 121.2(5) . . ?
C41 C42 C12 124.2(6) . . ?
C41 C42 H42 117.9 . . ?
C12 C42 H42 117.9 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C59 C51 C55 116.4(5) . . ?
C59 C51 B51 121.7(4) . . ?
C55 C51 B51 121.6(5) . . ?
C53 C52 C63 116.4(5) . . ?
C53 C52 B51 119.5(5) . . ?
C63 C52 B51 124.1(5) . . ?
C66 C53 C52 120.8(5) . . ?
C66 C53 N54 118.7(4) . . ?
C52 C53 N54 120.5(4) . . ?
N54 C55 C56 119.5(4) . . ?
N54 C55 C51 119.6(5) . . ?
C56 C55 C51 120.9(5) . . ?
C57 C56 C55 119.0(5) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C56 C57 O57 121.6(4) . . ?
C56 C57 C58 123.9(5) . . ?
O57 C57 C58 114.5(4) . . ?
C59 C58 C57 115.3(5) . . ?
C59 C58 C82 122.9(4) . . ?
C57 C58 C82 121.8(5) . . ?
O60 C59 C58 115.6(4) . . ?
O60 C59 C51 119.9(5) . . ?
C58 C59 C51 124.5(4) . . ?
C62 C61 C89 125.0(5) . . ?
C62 C61 O60 123.6(4) . . ?
C89 C61 O60 111.4(5) . . ?
C61 C62 C92 113.8(5) . . ?
C61 C62 B51 117.9(5) . . ?
C92 C62 B51 128.3(5) . . ?
C64 C63 C52 123.7(5) . . ?
C64 C63 H63 118.2 . . ?
C52 C63 H63 118.2 . . ?
C63 C64 C65 117.4(5) . . ?
C63 C64 C67 121.5(5) . . ?
C65 C64 C67 121.1(5) . . ?
C66 C65 C64 121.7(5) . . ?
C66 C65 H65 119.1 . . ?
C64 C65 H65 119.1 . . ?
C65 C66 C53 120.0(5) . . ?
C65 C66 H66 120.0 . . ?
C53 C66 H66 120.0 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C73 C68 C69 119.6(5) . . ?
C73 C68 N54 119.8(5) . . ?
C69 C68 N54 120.2(5) . . ?
C68 C69 C70 119.8(5) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C69 C70 C71 121.3(6) . . ?
C69 C70 H70 119.4 . . ?
C71 C70 H70 119.4 . . ?
C72 C71 C70 117.4(5) . . ?
C72 C71 C74 122.2(6) . . ?
C70 C71 C74 120.4(6) . . ?
C71 C72 C73 122.0(5) . . ?
C71 C72 H72 119.0 . . ?
C73 C72 H72 119.0 . . ?
C68 C73 C72 119.9(5) . . ?
C68 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C80 C75 C76 121.3(5) . . ?
C80 C75 O57 118.0(5) . . ?
C76 C75 O57 120.7(5) . . ?
C77 C76 C75 119.0(5) . . ?
C77 C76 H76 120.5 . . ?
C75 C76 H76 120.5 . . ?
C76 C77 C78 121.3(6) . . ?
C76 C77 H77 119.3 . . ?
C78 C77 H77 119.3 . . ?
C79 C78 C77 118.3(5) . . ?
C79 C78 C81 122.3(6) . . ?
C77 C78 C81 119.4(6) . . ?
C78 C79 C80 121.7(6) . . ?
C78 C79 H79 119.1 . . ?
C80 C79 H79 119.1 . . ?
C75 C80 C79 118.2(6) . . ?
C75 C80 H80 120.9 . . ?
C79 C80 H80 120.9 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C87 C82 C83 118.7(5) . . ?
C87 C82 C58 119.2(5) . . ?
C83 C82 C58 122.1(5) . . ?
C84 C83 C82 118.7(6) . . ?
C84 C83 C88 118.6(6) . . ?
C82 C83 C88 122.7(5) . . ?
C85 C84 C83 121.5(6) . . ?
C85 C84 H84 119.3 . . ?
C83 C84 H84 119.3 . . ?
C84 C85 C86 120.5(6) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C85 C86 C87 118.5(6) . . ?
C85 C86 H86 120.7 . . ?
C87 C86 H86 120.7 . . ?
C86 C87 C82 122.1(6) . . ?
C86 C87 H87 119.0 . . ?
C82 C87 H87 119.0 . . ?
C83 C88 H88A 109.5 . . ?
C83 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C83 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C61 C89 C90 118.1(5) . . ?
C61 C89 H89 120.9 . . ?
C90 C89 H89 120.9 . . ?
C89 C90 C91 121.0(5) . . ?
C89 C90 H90 119.5 . . ?
C91 C90 H90 119.5 . . ?
C90 C91 C92 117.3(5) . . ?
C90 C91 C93 120.3(5) . . ?
C92 C91 C93 122.4(5) . . ?
C91 C92 C62 124.6(5) . . ?
C91 C92 H92 117.7 . . ?
C62 C92 H92 117.7 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C1 B1 C2 114.9(5) . . ?
C1 B1 C12 113.8(5) . . ?
C2 B1 C12 131.3(5) . . ?
C51 B51 C52 114.6(5) . . ?
C51 B51 C62 114.2(5) . . ?
C52 B51 C62 131.2(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
O7 C7 1.389(6) . ?
O7 C25 1.417(6) . ?
O10 C9 1.381(5) . ?
O10 C11 1.404(6) . ?
O57 C57 1.386(6) . ?
O57 C75 1.415(6) . ?
O60 C59 1.379(5) . ?
O60 C61 1.410(6) . ?
N4 C5 1.384(6) . ?
N4 C3 1.420(7) . ?
N4 C18 1.451(6) . ?
N54 C55 1.393(6) . ?
N54 C53 1.422(7) . ?
N54 C68 1.453(6) . ?
C1 C9 1.411(7) . ?
C1 C5 1.417(7) . ?
C1 B1 1.518(8) . ?
C2 C3 1.416(7) . ?
C2 C13 1.423(7) . ?
C2 B1 1.537(8) . ?
C3 C16 1.404(7) . ?
C5 C6 1.406(7) . ?
C6 C7 1.384(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(7) . ?
C8 C9 1.400(7) . ?
C8 C32 1.503(7) . ?
C11 C12 1.389(7) . ?
C11 C39 1.399(7) . ?
C12 C42 1.413(8) . ?
C12 B1 1.574(7) . ?
C13 C14 1.397(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(8) . ?
C14 C17 1.523(8) . ?
C15 C16 1.363(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.382(8) . ?
C18 C23 1.389(7) . ?
C19 C20 1.391(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(8) . ?
C21 C24 1.501(7) . ?
C22 C23 1.388(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.375(8) . ?
C25 C30 1.382(8) . ?
C26 C27 1.374(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(9) . ?
C28 C31 1.526(8) . ?
C29 C30 1.393(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.400(8) . ?
C32 C37 1.402(8) . ?
C33 C34 1.411(7) . ?
C33 C38 1.504(8) . ?
C34 C35 1.392(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(7) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.380(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(7) . ?
C41 C43 1.518(8) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C51 C59 1.416(7) . ?
C51 C55 1.419(7) . ?
C51 B51 1.515(8) . ?
C52 C53 1.415(7) . ?
C52 C63 1.428(8) . ?
C52 B51 1.553(8) . ?
C53 C66 1.404(7) . ?
C55 C56 1.406(7) . ?
C56 C57 1.371(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.411(7) . ?
C58 C59 1.393(7) . ?
C58 C82 1.499(7) . ?
C61 C62 1.388(7) . ?
C61 C89 1.389(7) . ?
C62 C92 1.414(7) . ?
C62 B51 1.556(7) . ?
C63 C64 1.376(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.412(8) . ?
C64 C67 1.517(8) . ?
C65 C66 1.379(8) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C73 1.377(7) . ?
C68 C69 1.380(8) . ?
C69 C70 1.386(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.397(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.375(8) . ?
C71 C74 1.516(7) . ?
C72 C73 1.384(7) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C80 1.379(8) . ?
C75 C76 1.389(8) . ?
C76 C77 1.385(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.389(8) . ?
C77 H77 0.9500 . ?
C78 C79 1.382(8) . ?
C78 C81 1.522(7) . ?
C79 C80 1.401(7) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C87 1.397(8) . ?
C82 C83 1.400(8) . ?
C83 C84 1.399(7) . ?
C83 C88 1.504(8) . ?
C84 C85 1.378(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.378(9) . ?
C85 H85 0.9500 . ?
C86 C87 1.390(8) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.394(8) . ?
C89 H89 0.9500 . ?
C90 C91 1.397(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.398(7) . ?
C91 C93 1.504(8) . ?
C92 H92 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 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
C13 C2 C3 C16 1.3(8) . . . . ?
B1 C2 C3 C16 -178.8(5) . . . . ?
C13 C2 C3 N4 -178.1(5) . . . . ?
B1 C2 C3 N4 1.8(8) . . . . ?
C5 N4 C3 C16 -176.6(5) . . . . ?
C18 N4 C3 C16 11.1(8) . . . . ?
C5 N4 C3 C2 2.8(8) . . . . ?
C18 N4 C3 C2 -169.5(5) . . . . ?
C3 N4 C5 C6 176.8(5) . . . . ?
C18 N4 C5 C6 -11.0(8) . . . . ?
C3 N4 C5 C1 -4.3(8) . . . . ?
C18 N4 C5 C1 167.9(5) . . . . ?
C9 C1 C5 N4 -178.4(5) . . . . ?
B1 C1 C5 N4 1.1(8) . . . . ?
C9 C1 C5 C6 0.5(8) . . . . ?
B1 C1 C5 C6 -180.0(5) . . . . ?
N4 C5 C6 C7 179.1(5) . . . . ?
C1 C5 C6 C7 0.2(8) . . . . ?
C5 C6 C7 O7 177.2(5) . . . . ?
C5 C6 C7 C8 -0.6(9) . . . . ?
C25 O7 C7 C6 14.4(8) . . . . ?
C25 O7 C7 C8 -167.5(5) . . . . ?
C6 C7 C8 C9 0.3(9) . . . . ?
O7 C7 C8 C9 -177.7(5) . . . . ?
C6 C7 C8 C32 -178.9(5) . . . . ?
O7 C7 C8 C32 3.1(8) . . . . ?
C11 O10 C9 C8 174.6(5) . . . . ?
C11 O10 C9 C1 -3.8(7) . . . . ?
C7 C8 C9 O10 -177.7(5) . . . . ?
C32 C8 C9 O10 1.5(8) . . . . ?
C7 C8 C9 C1 0.6(8) . . . . ?
C32 C8 C9 C1 179.8(5) . . . . ?
C5 C1 C9 O10 177.2(5) . . . . ?
B1 C1 C9 O10 -2.3(8) . . . . ?
C5 C1 C9 C8 -0.9(8) . . . . ?
B1 C1 C9 C8 179.6(5) . . . . ?
C9 O10 C11 C12 7.0(8) . . . . ?
C9 O10 C11 C39 -174.9(5) . . . . ?
C39 C11 C12 C42 2.0(8) . . . . ?
O10 C11 C12 C42 179.8(5) . . . . ?
C39 C11 C12 B1 178.4(5) . . . . ?
O10 C11 C12 B1 -3.8(8) . . . . ?
C3 C2 C13 C14 -0.5(9) . . . . ?
B1 C2 C13 C14 179.7(6) . . . . ?
C2 C13 C14 C15 -0.7(9) . . . . ?
C2 C13 C14 C17 177.5(6) . . . . ?
C13 C14 C15 C16 1.0(9) . . . . ?
C17 C14 C15 C16 -177.1(6) . . . . ?
C14 C15 C16 C3 -0.2(10) . . . . ?
C2 C3 C16 C15 -1.0(9) . . . . ?
N4 C3 C16 C15 178.4(5) . . . . ?
C5 N4 C18 C19 -89.8(6) . . . . ?
C3 N4 C18 C19 83.0(6) . . . . ?
C5 N4 C18 C23 91.4(6) . . . . ?
C3 N4 C18 C23 -95.9(6) . . . . ?
C23 C18 C19 C20 0.4(8) . . . . ?
N4 C18 C19 C20 -178.5(5) . . . . ?
C18 C19 C20 C21 -1.1(9) . . . . ?
C19 C20 C21 C22 0.8(9) . . . . ?
C19 C20 C21 C24 -179.8(6) . . . . ?
C20 C21 C22 C23 0.1(8) . . . . ?
C24 C21 C22 C23 -179.4(5) . . . . ?
C21 C22 C23 C18 -0.7(8) . . . . ?
C19 C18 C23 C22 0.4(8) . . . . ?
N4 C18 C23 C22 179.3(5) . . . . ?
C7 O7 C25 C26 66.8(7) . . . . ?
C7 O7 C25 C30 -116.7(5) . . . . ?
C30 C25 C26 C27 0.4(9) . . . . ?
O7 C25 C26 C27 176.8(5) . . . . ?
C25 C26 C27 C28 -0.7(10) . . . . ?
C26 C27 C28 C29 0.4(10) . . . . ?
C26 C27 C28 C31 -178.6(6) . . . . ?
C27 C28 C29 C30 0.2(9) . . . . ?
C31 C28 C29 C30 179.3(5) . . . . ?
C26 C25 C30 C29 0.2(8) . . . . ?
O7 C25 C30 C29 -176.3(5) . . . . ?
C28 C29 C30 C25 -0.5(9) . . . . ?
C9 C8 C32 C33 -117.5(6) . . . . ?
C7 C8 C32 C33 61.6(8) . . . . ?
C9 C8 C32 C37 64.4(7) . . . . ?
C7 C8 C32 C37 -116.5(6) . . . . ?
C37 C32 C33 C34 -0.9(8) . . . . ?
C8 C32 C33 C34 -179.0(5) . . . . ?
C37 C32 C33 C38 -177.7(5) . . . . ?
C8 C32 C33 C38 4.3(8) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
C38 C33 C34 C35 176.9(6) . . . . ?
C33 C34 C35 C36 -0.7(9) . . . . ?
C34 C35 C36 C37 2.3(9) . . . . ?
C35 C36 C37 C32 -3.4(8) . . . . ?
C33 C32 C37 C36 2.6(8) . . . . ?
C8 C32 C37 C36 -179.2(5) . . . . ?
C12 C11 C39 C40 -1.4(9) . . . . ?
O10 C11 C39 C40 -179.4(5) . . . . ?
C11 C39 C40 C41 0.3(9) . . . . ?
C39 C40 C41 C42 0.0(10) . . . . ?
C39 C40 C41 C43 179.5(7) . . . . ?
C40 C41 C42 C12 0.7(10) . . . . ?
C43 C41 C42 C12 -178.7(6) . . . . ?
C11 C12 C42 C41 -1.6(9) . . . . ?
B1 C12 C42 C41 -177.6(6) . . . . ?
C63 C52 C53 C66 -0.1(8) . . . . ?
B51 C52 C53 C66 179.7(5) . . . . ?
C63 C52 C53 N54 -179.0(5) . . . . ?
B51 C52 C53 N54 0.7(8) . . . . ?
C55 N54 C53 C66 -176.9(5) . . . . ?
C68 N54 C53 C66 7.3(8) . . . . ?
C55 N54 C53 C52 2.0(8) . . . . ?
C68 N54 C53 C52 -173.8(5) . . . . ?
C53 N54 C55 C56 -179.1(5) . . . . ?
C68 N54 C55 C56 -3.3(7) . . . . ?
C53 N54 C55 C51 0.5(8) . . . . ?
C68 N54 C55 C51 176.3(5) . . . . ?
C59 C51 C55 N54 -179.4(5) . . . . ?
B51 C51 C55 N54 -5.9(8) . . . . ?
C59 C51 C55 C56 0.3(8) . . . . ?
B51 C51 C55 C56 173.8(5) . . . . ?
N54 C55 C56 C57 177.8(5) . . . . ?
C51 C55 C56 C57 -1.9(8) . . . . ?
C55 C56 C57 O57 -178.3(5) . . . . ?
C55 C56 C57 C58 1.9(9) . . . . ?
C75 O57 C57 C56 10.6(8) . . . . ?
C75 O57 C57 C58 -169.7(5) . . . . ?
C56 C57 C58 C59 -0.3(9) . . . . ?
O57 C57 C58 C59 179.9(5) . . . . ?
C56 C57 C58 C82 -180.0(6) . . . . ?
O57 C57 C58 C82 0.3(8) . . . . ?
C61 O60 C59 C58 166.8(5) . . . . ?
C61 O60 C59 C51 -11.6(7) . . . . ?
C57 C58 C59 O60 -179.7(5) . . . . ?
C82 C58 C59 O60 0.0(8) . . . . ?
C57 C58 C59 C51 -1.4(8) . . . . ?
C82 C58 C59 C51 178.2(5) . . . . ?
C55 C51 C59 O60 179.6(5) . . . . ?
B51 C51 C59 O60 6.1(8) . . . . ?
C55 C51 C59 C58 1.4(8) . . . . ?
B51 C51 C59 C58 -172.1(5) . . . . ?
C59 O60 C61 C62 6.7(8) . . . . ?
C59 O60 C61 C89 -171.3(5) . . . . ?
C89 C61 C62 C92 3.4(9) . . . . ?
O60 C61 C62 C92 -174.2(5) . . . . ?
C89 C61 C62 B51 -178.8(6) . . . . ?
O60 C61 C62 B51 3.5(8) . . . . ?
C53 C52 C63 C64 -1.0(9) . . . . ?
B51 C52 C63 C64 179.3(6) . . . . ?
C52 C63 C64 C65 1.0(10) . . . . ?
C52 C63 C64 C67 -178.0(6) . . . . ?
C63 C64 C65 C66 0.1(10) . . . . ?
C67 C64 C65 C66 179.0(6) . . . . ?
C64 C65 C66 C53 -1.1(10) . . . . ?
C52 C53 C66 C65 1.1(9) . . . . ?
N54 C53 C66 C65 -180.0(5) . . . . ?
C55 N54 C68 C73 81.1(6) . . . . ?
C53 N54 C68 C73 -102.9(6) . . . . ?
C55 N54 C68 C69 -92.7(6) . . . . ?
C53 N54 C68 C69 83.4(6) . . . . ?
C73 C68 C69 C70 1.2(8) . . . . ?
N54 C68 C69 C70 174.9(5) . . . . ?
C68 C69 C70 C71 -2.5(9) . . . . ?
C69 C70 C71 C72 1.8(8) . . . . ?
C69 C70 C71 C74 -178.7(5) . . . . ?
C70 C71 C72 C73 0.1(8) . . . . ?
C74 C71 C72 C73 -179.4(5) . . . . ?
C69 C68 C73 C72 0.7(8) . . . . ?
N54 C68 C73 C72 -173.1(5) . . . . ?
C71 C72 C73 C68 -1.3(8) . . . . ?
C57 O57 C75 C80 -106.6(6) . . . . ?
C57 O57 C75 C76 74.1(7) . . . . ?
C80 C75 C76 C77 1.6(8) . . . . ?
O57 C75 C76 C77 -179.0(5) . . . . ?
C75 C76 C77 C78 -1.7(8) . . . . ?
C76 C77 C78 C79 1.4(8) . . . . ?
C76 C77 C78 C81 -178.3(5) . . . . ?
C77 C78 C79 C80 -1.0(9) . . . . ?
C81 C78 C79 C80 178.7(5) . . . . ?
C76 C75 C80 C79 -1.2(8) . . . . ?
O57 C75 C80 C79 179.4(5) . . . . ?
C78 C79 C80 C75 0.8(8) . . . . ?
C59 C58 C82 C87 69.3(7) . . . . ?
C57 C58 C82 C87 -111.1(6) . . . . ?
C59 C58 C82 C83 -112.2(6) . . . . ?
C57 C58 C82 C83 67.5(7) . . . . ?
C87 C82 C83 C84 -0.2(8) . . . . ?
C58 C82 C83 C84 -178.8(5) . . . . ?
C87 C82 C83 C88 -179.5(5) . . . . ?
C58 C82 C83 C88 1.9(8) . . . . ?
C82 C83 C84 C85 -0.8(8) . . . . ?
C88 C83 C84 C85 178.5(5) . . . . ?
C83 C84 C85 C86 0.0(9) . . . . ?
C84 C85 C86 C87 1.8(9) . . . . ?
C85 C86 C87 C82 -2.8(9) . . . . ?
C83 C82 C87 C86 2.0(8) . . . . ?
C58 C82 C87 C86 -179.4(5) . . . . ?
C62 C61 C89 C90 -3.0(10) . . . . ?
O60 C61 C89 C90 174.9(5) . . . . ?
C61 C89 C90 C91 -0.5(9) . . . . ?
C89 C90 C91 C92 3.1(9) . . . . ?
C89 C90 C91 C93 -178.2(6) . . . . ?
C90 C91 C92 C62 -2.6(9) . . . . ?
C93 C91 C92 C62 178.7(6) . . . . ?
C61 C62 C92 C91 -0.5(9) . . . . ?
B51 C62 C92 C91 -178.0(6) . . . . ?
C9 C1 B1 C2 -177.5(5) . . . . ?
C5 C1 B1 C2 3.1(8) . . . . ?
C9 C1 B1 C12 4.9(8) . . . . ?
C5 C1 B1 C12 -174.6(5) . . . . ?
C3 C2 B1 C1 -4.5(8) . . . . ?
C13 C2 B1 C1 175.4(5) . . . . ?
C3 C2 B1 C12 172.7(6) . . . . ?
C13 C2 B1 C12 -7.5(10) . . . . ?
C11 C12 B1 C1 -1.9(7) . . . . ?
C42 C12 B1 C1 174.0(6) . . . . ?
C11 C12 B1 C2 -179.1(6) . . . . ?
C42 C12 B1 C2 -3.2(10) . . . . ?
C59 C51 B51 C52 -178.8(5) . . . . ?
C55 C51 B51 C52 8.0(8) . . . . ?
C59 C51 B51 C62 3.5(8) . . . . ?
C55 C51 B51 C62 -169.7(5) . . . . ?
C53 C52 B51 C51 -5.4(8) . . . . ?
C63 C52 B51 C51 174.3(5) . . . . ?
C53 C52 B51 C62 171.8(6) . . . . ?
C63 C52 B51 C62 -8.4(10) . . . . ?
C61 C62 B51 C51 -8.1(8) . . . . ?
C92 C62 B51 C51 169.3(5) . . . . ?
C61 C62 B51 C52 174.7(6) . . . . ?
C92 C62 B51 C52 -7.9(10) . . . . ?
