#------------------------------------------------------------------------------
#$Date: 2024-09-21 00:27:40 +0200 (Sat 21 de Sep de 2024) $
#$Revision: 294830 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/26/1572637.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_1572637
loop_
_publ_author_name
'Wang, Jingxiang'
'Chen, Dongyang'
'Naranjo, Juan'
'Zinna, Francesco'
'Frédéric, Lucas'
'Cordes, David Bradford'
'McKay, Aidan P.'
'Fuchter, Matthew'
'Zhang, Xiaohong'
'Zysman-Colman, Eli'
_publ_section_title
;
 Helically chiral multiresonant thermally activated delayed fluorescent
 emitters and their use in hyperfluorescent organic light-emitting diodes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC03478C
_journal_year                    2024
_chemical_formula_moiety         'C70 H65 B N2'
_chemical_formula_sum            'C70 H65 B N2'
_chemical_formula_weight         945.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-20 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                102.551(3)
_cell_angle_beta                 105.385(4)
_cell_angle_gamma                106.129(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4271(5)
_cell_length_b                   13.9487(4)
_cell_length_c                   19.3551(8)
_cell_measurement_reflns_used    16454
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.6050
_cell_measurement_theta_min      1.6040
_cell_volume                     3187.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.109a (release 21-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'photon counting pixel array detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS P200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  80.00   0.50   52.00    --    4.40  45.00 176.56  144
  2  ω      8.00  80.00   0.50   52.00    --    4.40  45.00 176.56  144
  3  ω     41.00  78.00   0.50   52.00    --  -11.10  45.00 178.81   74
  4  ω    -11.00  77.00   0.50   52.00    --  -11.10  45.00  90.00  176
  5  ω      1.00  75.00   0.50   52.00    --  -11.10  45.00 -16.26  148
  6  ω    -99.00  70.00   0.50   52.00    --  -11.10  45.00  30.00  338
  7  ω   -100.00 -51.00   0.50   52.00    --  -11.10  45.00  90.00   98
  8  ω    -15.00  10.00   0.50   52.00    --  -11.10  45.00 178.81   50
  9  ω    -99.00  -7.00   0.50   52.00    --  -11.10  45.00 150.00  184
 10  ω     42.00  68.00   0.50   52.00    --  -11.10  45.00 150.00   52
 11  ω   -100.00 -44.00   0.50   52.00    --  -11.10  45.00 178.81  112
;
_diffrn_measurement_device       'AFC10: Fixed χ 3 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      0.0038011000
_diffrn_orient_matrix_UB_12      0.0525767000
_diffrn_orient_matrix_UB_13      0.0029635000
_diffrn_orient_matrix_UB_21      0.0584943000
_diffrn_orient_matrix_UB_22      0.0167330000
_diffrn_orient_matrix_UB_23      0.0147900000
_diffrn_orient_matrix_UB_31      0.0016445000
_diffrn_orient_matrix_UB_32      -0.0080379000
_diffrn_orient_matrix_UB_33      -0.0370859000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61542
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.585
_diffrn_reflns_theta_min         1.601
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku FR-X'
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024)
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    0.985
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/methanol'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         15033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0983
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1734P)²+2.8046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2922
_refine_ls_wR_factor_ref         0.3208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9336
_reflns_number_total             15033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03478c3.cif
_cod_data_source_block           tBuPh-BN
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1572637
_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   0.996
_shelx_estimated_absorpt_t_min   0.989
_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), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C32(H32), C33(H33), C35(H35), C36(H36),
  C42(H42), C43(H43), C45(H45), C46(H46), C52(H52), C53(H53), C55(H55),
 C56(H56), C62(H62), C63(H63), C65(H65), C66(H66)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C70(H70A,H70B,H70C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N20 N 0.5648(2) 0.49899(18) 0.86352(13) 0.0384(6) Uani 1 1 d . . . . .
N30 N 0.4089(2) 0.39167(18) 0.59343(14) 0.0404(6) Uani 1 1 d . . . . .
C1 C 0.4873(3) 0.2802(3) 0.65319(19) 0.0544(9) Uani 1 1 d . . . . .
H1 H 0.474248 0.232650 0.605630 0.065 Uiso 1 1 calc R U . . .
C2 C 0.5335(3) 0.2615(3) 0.7196(2) 0.0595(10) Uani 1 1 d . . . . .
H2 H 0.549977 0.199079 0.716649 0.071 Uiso 1 1 calc R U . . .
C3 C 0.5565(3) 0.3294(2) 0.78941(19) 0.0504(8) Uani 1 1 d . . . . .
H3 H 0.585044 0.312694 0.833859 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7035(2) 0.4582(2) 0.95908(17) 0.0394(7) Uani 1 1 d . . . . .
H4 H 0.716343 0.410003 0.922616 0.047 Uiso 1 1 calc R U . . .
C5 C 0.7596(2) 0.4815(2) 1.03566(17) 0.0400(7) Uani 1 1 d . . . . .
C6 C 0.7390(3) 0.5524(2) 1.08917(18) 0.0448(7) Uani 1 1 d . . . . .
H6 H 0.775126 0.565886 1.141504 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6669(3) 0.6024(2) 1.06632(18) 0.0440(7) Uani 1 1 d . . . . .
H7 H 0.654457 0.650858 1.102815 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4908(3) 0.6979(2) 0.96591(18) 0.0422(7) Uani 1 1 d . . . . .
H8 H 0.507741 0.736319 1.017089 0.051 Uiso 1 1 calc R U . . .
C9 C 0.4179(3) 0.7145(2) 0.90776(18) 0.0425(7) Uani 1 1 d . . . . .
H9 H 0.380553 0.760623 0.920521 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3969(2) 0.6666(2) 0.83182(17) 0.0374(6) Uani 1 1 d . . . . .
C11 C 0.4561(2) 0.6761(2) 0.64806(17) 0.0366(6) Uani 1 1 d . . . . .
C12 C 0.4239(3) 0.6807(2) 0.57462(19) 0.0441(7) Uani 1 1 d . . . . .
H12 H 0.430145 0.747210 0.567718 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3832(3) 0.5932(2) 0.51109(18) 0.0446(7) Uani 1 1 d . . . . .
H13 H 0.358883 0.599159 0.461959 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3012(3) 0.3455(3) 0.39352(18) 0.0445(7) Uani 1 1 d . . . . .
H14 H 0.293339 0.388039 0.361698 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2684(3) 0.2375(3) 0.36243(18) 0.0465(7) Uani 1 1 d . . . . .
H15 H 0.238935 0.206519 0.309116 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2782(3) 0.1736(2) 0.40822(18) 0.0440(7) Uani 1 1 d . . . . .
C17 C 0.3256(3) 0.2187(2) 0.48619(18) 0.0459(7) Uani 1 1 d . . . . .
H17 H 0.333222 0.175875 0.517849 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4603(3) 0.3706(2) 0.65773(17) 0.0413(7) Uani 1 1 d . . . . .
C19 C 0.4865(2) 0.4458(2) 0.72862(16) 0.0374(6) Uani 1 1 d . . . . .
C20 C 0.5371(3) 0.4240(2) 0.79396(17) 0.0399(7) Uani 1 1 d . . . . .
C21 C 0.6283(2) 0.5062(2) 0.93665(16) 0.0373(6) Uani 1 1 d . . . . .
C22 C 0.6127(2) 0.5818(2) 0.99005(17) 0.0388(7) Uani 1 1 d . . . . .
C23 C 0.5386(2) 0.6237(2) 0.94739(17) 0.0377(6) Uani 1 1 d . . . . .
C24 C 0.5146(2) 0.5746(2) 0.87095(16) 0.0357(6) Uani 1 1 d . . . . .
C25 C 0.4508(2) 0.5963(2) 0.81054(16) 0.0351(6) Uani 1 1 d . . . . .
C26 C 0.4455(2) 0.5781(2) 0.66079(16) 0.0348(6) Uani 1 1 d . . . . .
C27 C 0.4130(2) 0.4930(2) 0.59490(16) 0.0363(6) Uani 1 1 d . . . . .
C28 C 0.3789(2) 0.4961(2) 0.52095(17) 0.0388(6) Uani 1 1 d . . . . .
C29 C 0.3448(2) 0.3904(2) 0.47037(17) 0.0403(7) Uani 1 1 d . . . . .
C30 C 0.3615(3) 0.3272(2) 0.51712(16) 0.0397(7) Uani 1 1 d . . . . .
C31 C 0.8430(2) 0.4317(2) 1.05970(17) 0.0380(6) Uani 1 1 d . . . . .
C32 C 0.9045(3) 0.4099(2) 1.01575(18) 0.0432(7) Uani 1 1 d . . . . .
H32 H 0.891935 0.424363 0.969068 0.052 Uiso 1 1 calc R U . . .
C33 C 0.9852(3) 0.3668(2) 1.03888(18) 0.0448(7) Uani 1 1 d . . . . .
H33 H 1.026887 0.353025 1.007720 0.054 Uiso 1 1 calc R U . . .
C34 C 1.0055(3) 0.3440(2) 1.10586(18) 0.0439(7) Uani 1 1 d . . . . .
C35 C 0.9422(3) 0.3652(3) 1.14905(19) 0.0476(8) Uani 1 1 d . . . . .
H35 H 0.953977 0.349745 1.195370 0.057 Uiso 1 1 calc R U . . .
C36 C 0.8628(3) 0.4080(3) 1.12695(19) 0.0447(7) Uani 1 1 d . . . . .
H36 H 0.821009 0.421350 1.158145 0.054 Uiso 1 1 calc R U . . .
C37 C 1.0969(3) 0.3010(3) 1.1341(2) 0.0551(9) Uani 1 1 d . . . . .
C38 C 1.1896(4) 0.3875(4) 1.2021(3) 0.0847(15) Uani 1 1 d . . . . .
H38A H 1.245640 0.359512 1.223730 0.127 Uiso 1 1 calc R U . . .
H38B H 1.158902 0.411883 1.240252 0.127 Uiso 1 1 calc R U . . .
H38C H 1.223526 0.446382 1.185947 0.127 Uiso 1 1 calc R U . . .
C39 C 1.1477(4) 0.2710(4) 1.0746(3) 0.0781(13) Uani 1 1 d . . . . .
H39A H 1.181225 0.333332 1.061514 0.117 Uiso 1 1 calc R U . . .
H39B H 1.089995 0.217375 1.029317 0.117 Uiso 1 1 calc R U . . .
H39C H 1.204618 0.243036 1.094673 0.117 Uiso 1 1 calc R U . . .
C40 C 1.0523(5) 0.2060(4) 1.1572(3) 0.0959(17) Uani 1 1 d . . . . .
H40A H 1.001948 0.146912 1.112187 0.144 Uiso 1 1 calc R U . . .
H40B H 1.012276 0.222062 1.191083 0.144 Uiso 1 1 calc R U . . .
H40C H 1.113726 0.187166 1.183269 0.144 Uiso 1 1 calc R U . . .
C41 C 0.3086(2) 0.6797(2) 0.77346(17) 0.0384(6) Uani 1 1 d . . . . .
C42 C 0.2886(3) 0.7742(2) 0.78228(19) 0.0445(7) Uani 1 1 d . . . . .
H42 H 0.332871 0.832372 0.826401 0.053 Uiso 1 1 calc R U . . .
C43 C 0.2054(3) 0.7837(3) 0.7276(2) 0.0524(8) Uani 1 1 d . . . . .
H43 H 0.193866 0.848810 0.735064 0.063 Uiso 1 1 calc R U . . .
C44 C 0.1374(3) 0.7008(3) 0.6616(2) 0.0540(9) Uani 1 1 d . . . . .
C45 C 0.1563(3) 0.6072(3) 0.65441(19) 0.0511(8) Uani 1 1 d . . . . .
H45 H 0.111134 0.548698 0.610673 0.061 Uiso 1 1 calc R U . . .
C46 C 0.2386(3) 0.5961(2) 0.70866(18) 0.0438(7) Uani 1 1 d . . . . .
H46 H 0.247867 0.530037 0.701803 0.053 Uiso 1 1 calc R U . . .
C47 C 0.0494(4) 0.7129(4) 0.5988(2) 0.0785(13) Uani 1 1 d . . . . .
C48 C 0.0938(7) 0.7230(9) 0.5370(4) 0.165(4) Uani 1 1 d . . . . .
H48A H 0.132196 0.673401 0.529599 0.247 Uiso 1 1 calc R U . . .
H48B H 0.145631 0.794881 0.550388 0.247 Uiso 1 1 calc R U . . .
H48C H 0.032686 0.707454 0.490236 0.247 Uiso 1 1 calc R U . . .
C49 C 0.0120(5) 0.8018(5) 0.6267(3) 0.0954(17) Uani 1 1 d . . . . .
H49A H 0.075131 0.868274 0.647377 0.143 Uiso 1 1 calc R U . . .
H49B H -0.018336 0.789506 0.666081 0.143 Uiso 1 1 calc R U . . .
H49C H -0.045079 0.805357 0.584585 0.143 Uiso 1 1 calc R U . . .
C50 C -0.0576(5) 0.6116(5) 0.5657(4) 0.130(3) Uani 1 1 d . . . . .
H50A H -0.114088 0.621109 0.526538 0.195 Uiso 1 1 calc R U . . .
H50B H -0.085607 0.599502 0.606088 0.195 Uiso 1 1 calc R U . . .
H50C H -0.040005 0.551018 0.543632 0.195 Uiso 1 1 calc R U . . .
C51 C 0.5084(2) 0.7747(2) 0.71224(17) 0.0373(6) Uani 1 1 d . . . . .
C52 C 0.5974(3) 0.7865(2) 0.77438(18) 0.0401(7) Uani 1 1 d . . . . .
H52 H 0.624633 0.730548 0.774714 0.048 Uiso 1 1 calc R U . . .
C53 C 0.6469(3) 0.8770(2) 0.83530(18) 0.0420(7) Uani 1 1 d . . . . .
H53 H 0.705908 0.881184 0.877208 0.050 Uiso 1 1 calc R U . . .
C54 C 0.6122(3) 0.9632(2) 0.83688(18) 0.0405(7) Uani 1 1 d . . . . .
C55 C 0.5268(3) 0.9527(2) 0.77429(19) 0.0457(7) Uani 1 1 d . . . . .
H55 H 0.502339 1.010180 0.772948 0.055 Uiso 1 1 calc R U . . .
C56 C 0.4750(3) 0.8610(2) 0.71292(19) 0.0432(7) Uani 1 1 d . . . . .
H56 H 0.416206 0.857194 0.670982 0.052 Uiso 1 1 calc R U . . .
C57 C 0.6664(3) 1.0596(2) 0.9078(2) 0.0530(9) Uani 1 1 d . . . . .
C58 C 0.7916(4) 1.0927(3) 0.9357(3) 0.0788(13) Uani 1 1 d . . . . .
H58A H 0.818648 1.104391 0.894847 0.118 Uiso 1 1 calc R U . . .
H58B H 0.812857 1.037234 0.951966 0.118 Uiso 1 1 calc R U . . .
H58C H 0.823906 1.157846 0.978377 0.118 Uiso 1 1 calc R U . . .
C59 C 0.6249(6) 1.0308(4) 0.9692(3) 0.0931(17) Uani 1 1 d . . . . .
H59A H 0.665763 1.087958 1.017038 0.140 Uiso 1 1 calc R U . . .
H59B H 0.636194 0.966130 0.974939 0.140 Uiso 1 1 calc R U . . .
H59C H 0.545884 1.019830 0.955154 0.140 Uiso 1 1 calc R U . . .
C60 C 0.6372(4) 1.1535(3) 0.8938(2) 0.0678(11) Uani 1 1 d . . . . .
H60A H 0.677971 1.214984 0.938998 0.102 Uiso 1 1 calc R U . . .
H60B H 0.557564 1.137249 0.882311 0.102 Uiso 1 1 calc R U . . .
H60C H 0.657110 1.168463 0.851086 0.102 Uiso 1 1 calc R U . . .
C61 C 0.2382(3) 0.0567(3) 0.37474(18) 0.0478(8) Uani 1 1 d . . . . .
C62 C 0.2508(3) 0.0102(3) 0.3087(2) 0.0545(9) Uani 1 1 d . . . . .
H62 H 0.285032 0.052761 0.283274 0.065 Uiso 1 1 calc R U . . .
C63 C 0.2135(3) -0.0996(3) 0.2789(2) 0.0570(9) Uani 1 1 d . . . . .
H63 H 0.222978 -0.129869 0.233283 0.068 Uiso 1 1 calc R U . . .
C64 C 0.1639(3) -0.1644(3) 0.3132(2) 0.0580(9) Uani 1 1 d . . . . .
C65 C 0.1502(4) -0.1171(3) 0.3792(2) 0.0688(11) Uani 1 1 d . . . . .
H65 H 0.114460 -0.159682 0.404055 0.083 Uiso 1 1 calc R U . . .
C66 C 0.1882(4) -0.0081(3) 0.4096(2) 0.0661(11) Uani 1 1 d . . . . .
H66 H 0.179270 0.022284 0.455516 0.079 Uiso 1 1 calc R U . . .
C67 C 0.1227(4) -0.2860(3) 0.2821(2) 0.0682(11) Uani 1 1 d . . . . .
C68 C 0.1937(5) -0.3262(4) 0.3352(3) 0.0926(16) Uani 1 1 d . . . . .
H68A H 0.271125 -0.295232 0.339816 0.139 Uiso 1 1 calc R U . . .
H68B H 0.169020 -0.402964 0.315044 0.139 Uiso 1 1 calc R U . . .
H68C H 0.186660 -0.306443 0.384965 0.139 Uiso 1 1 calc R U . . .
C69 C 0.1249(5) -0.3257(3) 0.2033(3) 0.0941(17) Uani 1 1 d . . . . .
H69A H 0.074328 -0.304783 0.168114 0.141 Uiso 1 1 calc R U . . .
H69B H 0.101795 -0.402478 0.187465 0.141 Uiso 1 1 calc R U . . .
H69C H 0.200128 -0.295315 0.203312 0.141 Uiso 1 1 calc R U . . .
C70 C 0.0061(5) -0.3328(4) 0.2804(3) 0.1040(19) Uani 1 1 d . . . . .
H70A H 0.005159 -0.316264 0.332031 0.156 Uiso 1 1 calc R U . . .
H70B H -0.021215 -0.409236 0.257206 0.156 Uiso 1 1 calc R U . . .
H70C H -0.041501 -0.303232 0.250822 0.156 Uiso 1 1 calc R U . . .
B25 B 0.4590(3) 0.5468(2) 0.73343(19) 0.0354(7) 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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 N20 C21 130.3(2) . . ?
C20 N20 C24 121.3(2) . . ?
C24 N20 C21 107.7(2) . . ?
C18 N30 C27 121.5(2) . . ?
C18 N30 C30 130.0(2) . . ?
C27 N30 C30 107.7(2) . . ?
C2 C1 H1 120.8 . . ?
C2 C1 C18 118.5(3) . . ?
C18 C1 H1 120.8 . . ?
C1 C2 H2 118.6 . . ?
C3 C2 C1 122.7(3) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C20 118.7(3) . . ?
C20 C3 H3 120.6 . . ?
C5 C4 H4 120.5 . . ?
C21 C4 H4 120.5 . . ?
C21 C4 C5 119.0(3) . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 C31 119.0(3) . . ?
C6 C5 C31 121.1(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C22 120.0(3) . . ?
C22 C7 H7 120.0 . . ?
C9 C8 H8 120.8 . . ?
C9 C8 C23 118.5(3) . . ?
C23 C8 H8 120.8 . . ?
C8 C9 H9 118.4 . . ?
C8 C9 C10 123.1(3) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C25 120.0(3) . . ?
C9 C10 C41 119.4(3) . . ?
C25 C10 C41 120.2(3) . . ?
C12 C11 C26 120.1(3) . . ?
C12 C11 C51 119.5(3) . . ?
C26 C11 C51 120.3(3) . . ?
C11 C12 H12 118.3 . . ?
C13 C12 C11 123.4(3) . . ?
C13 C12 H12 118.3 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C28 118.5(3) . . ?
C28 C13 H13 120.8 . . ?
C15 C14 H14 120.2 . . ?
C29 C14 H14 120.2 . . ?
C29 C14 C15 119.7(3) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C61 120.9(3) . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 C61 119.2(3) . . ?
C16 C17 H17 120.5 . . ?
C30 C17 C16 119.1(3) . . ?
C30 C17 H17 120.5 . . ?
N30 C18 C1 121.5(3) . . ?
N30 C18 C19 117.4(2) . . ?
C1 C18 C19 121.1(3) . . ?
C18 C19 B25 121.0(3) . . ?
C20 C19 C18 117.5(2) . . ?
C20 C19 B25 121.5(3) . . ?
N20 C20 C3 121.3(3) . . ?
N20 C20 C19 117.4(2) . . ?
C3 C20 C19 121.2(3) . . ?
C4 C21 N20 129.9(3) . . ?
C4 C21 C22 120.9(3) . . ?
C22 C21 N20 108.9(2) . . ?
C7 C22 C21 119.4(3) . . ?
C7 C22 C23 134.2(3) . . ?
C21 C22 C23 106.5(3) . . ?
C8 C23 C22 135.0(3) . . ?
C8 C23 C24 117.5(3) . . ?
C24 C23 C22 107.5(2) . . ?
C23 C24 N20 109.2(2) . . ?
C23 C24 C25 126.1(3) . . ?
C25 C24 N20 124.7(3) . . ?
C10 C25 B25 131.4(3) . . ?
C24 C25 C10 114.3(3) . . ?
C24 C25 B25 114.1(2) . . ?
C11 C26 B25 131.7(3) . . ?
C27 C26 C11 114.4(3) . . ?
C27 C26 B25 113.9(2) . . ?
N30 C27 C26 125.1(3) . . ?
N30 C27 C28 109.2(2) . . ?
C28 C27 C26 125.7(3) . . ?
C13 C28 C27 117.5(3) . . ?
C13 C28 C29 134.6(3) . . ?
C27 C28 C29 107.9(3) . . ?
C14 C29 C28 134.3(3) . . ?
C14 C29 C30 119.8(3) . . ?
C30 C29 C28 105.9(3) . . ?
C17 C30 N30 130.3(3) . . ?
C17 C30 C29 120.5(3) . . ?
C29 C30 N30 109.0(3) . . ?
C32 C31 C5 120.4(3) . . ?
C32 C31 C36 117.7(3) . . ?
C36 C31 C5 121.9(3) . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 117.1(3) . . ?
C33 C34 C37 122.3(3) . . ?
C35 C34 C37 120.5(3) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 122.1(3) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.9(3) . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C34 108.3(3) . . ?
C39 C37 C34 112.3(3) . . ?
C39 C37 C38 107.3(4) . . ?
C40 C37 C34 110.5(3) . . ?
C40 C37 C38 109.6(4) . . ?
C40 C37 C39 108.8(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C10 122.0(3) . . ?
C46 C41 C10 121.0(3) . . ?
C46 C41 C42 116.9(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 118.9 . . ?
C42 C43 C44 122.2(3) . . ?
C44 C43 H43 118.9 . . ?
C43 C44 C47 122.4(3) . . ?
C45 C44 C43 116.5(3) . . ?
C45 C44 C47 121.1(4) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 122.0(3) . . ?
C46 C45 H45 119.0 . . ?
C41 C46 H46 119.2 . . ?
C45 C46 C41 121.6(3) . . ?
C45 C46 H46 119.2 . . ?
C44 C47 C50 110.2(4) . . ?
C48 C47 C44 107.7(4) . . ?
C48 C47 C49 113.4(6) . . ?
C48 C47 C50 107.4(6) . . ?
C49 C47 C44 112.8(4) . . ?
C49 C47 C50 105.2(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C11 120.6(2) . . ?
C52 C51 C56 116.8(3) . . ?
C56 C51 C11 122.6(3) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 C51 121.8(3) . . ?
C53 C52 H52 119.1 . . ?
C52 C53 H53 119.2 . . ?
C52 C53 C54 121.5(3) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 C57 119.2(3) . . ?
C55 C54 C53 116.5(3) . . ?
C55 C54 C57 124.3(3) . . ?
C54 C55 H55 118.8 . . ?
C54 C55 C56 122.5(3) . . ?
C56 C55 H55 118.8 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.8(3) . . ?
C55 C56 H56 119.6 . . ?
C58 C57 C54 111.5(3) . . ?
C58 C57 C59 108.7(4) . . ?
C58 C57 C60 107.9(3) . . ?
C59 C57 C54 108.0(3) . . ?
C59 C57 C60 108.8(3) . . ?
C60 C57 C54 111.9(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C16 121.5(3) . . ?
C66 C61 C16 120.7(3) . . ?
C66 C61 C62 117.8(3) . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 118.9 . . ?
C64 C63 C62 122.2(3) . . ?
C64 C63 H63 118.9 . . ?
C63 C64 C65 117.1(3) . . ?
C63 C64 C67 123.4(3) . . ?
C65 C64 C67 119.5(4) . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121.0(4) . . ?
C66 C65 H65 119.5 . . ?
C61 C66 C65 121.5(3) . . ?
C61 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C68 C67 C64 109.3(3) . . ?
C69 C67 C64 112.9(4) . . ?
C69 C67 C68 109.4(4) . . ?
C70 C67 C64 110.0(4) . . ?
C70 C67 C68 106.6(4) . . ?
C70 C67 C69 108.5(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C19 B25 C25 113.3(3) . . ?
C26 B25 C19 113.7(3) . . ?
C26 B25 C25 133.0(2) . . ?
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
N20 C20 1.397(4) . ?
N20 C21 1.411(4) . ?
N20 C24 1.403(3) . ?
N30 C18 1.388(4) . ?
N30 C27 1.393(4) . ?
N30 C30 1.415(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(5) . ?
C1 C18 1.398(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(5) . ?
C3 H3 0.9500 . ?
C3 C20 1.404(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C4 C21 1.388(4) . ?
C5 C6 1.409(5) . ?
C5 C31 1.499(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(4) . ?
C7 H7 0.9500 . ?
C7 C22 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C8 C23 1.393(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(4) . ?
C10 C25 1.426(4) . ?
C10 C41 1.487(4) . ?
C11 C12 1.393(4) . ?
C11 C26 1.416(4) . ?
C11 C51 1.479(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C28 1.396(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(5) . ?
C14 C29 1.370(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C16 C17 1.390(4) . ?
C16 C61 1.496(4) . ?
C17 H17 0.9500 . ?
C17 C30 1.389(4) . ?
C18 C19 1.421(4) . ?
C19 C20 1.407(4) . ?
C19 B25 1.543(4) . ?
C21 C22 1.410(4) . ?
C22 C23 1.452(4) . ?
C23 C24 1.395(4) . ?
C24 C25 1.400(4) . ?
C25 B25 1.549(4) . ?
C26 C27 1.409(4) . ?
C26 B25 1.541(5) . ?
C27 C28 1.397(4) . ?
C28 C29 1.450(4) . ?
C29 C30 1.413(4) . ?
C31 C32 1.378(5) . ?
C31 C36 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.399(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(5) . ?
C34 C35 1.384(5) . ?
C34 C37 1.537(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.531(6) . ?
C37 C39 1.528(6) . ?
C37 C40 1.508(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.401(4) . ?
C41 C46 1.395(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.398(5) . ?
C44 C45 1.382(5) . ?
C44 C47 1.530(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.488(8) . ?
C47 C49 1.510(6) . ?
C47 C50 1.568(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.394(4) . ?
C51 C56 1.395(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.402(4) . ?
C54 C55 1.377(5) . ?
C54 C57 1.531(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.392(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.519(6) . ?
C57 C59 1.524(6) . ?
C57 C60 1.525(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.377(5) . ?
C61 C66 1.375(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.402(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.365(5) . ?
C64 C65 1.388(5) . ?
C64 C67 1.551(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.393(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.518(7) . ?
C67 C69 1.517(6) . ?
C67 C70 1.508(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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
N20 C21 C22 C7 179.8(3) . . . . ?
N20 C21 C22 C23 -1.2(3) . . . . ?
N20 C24 C25 C10 172.4(3) . . . . ?
N20 C24 C25 B25 -12.4(4) . . . . ?
N30 C18 C19 C20 179.1(3) . . . . ?
N30 C18 C19 B25 -0.2(5) . . . . ?
N30 C27 C28 C13 -176.6(3) . . . . ?
N30 C27 C28 C29 3.8(3) . . . . ?
C1 C2 C3 C20 -2.9(6) . . . . ?
C1 C18 C19 C20 -2.2(5) . . . . ?
C1 C18 C19 B25 178.6(3) . . . . ?
C2 C1 C18 N30 -176.9(3) . . . . ?
C2 C1 C18 C19 4.4(6) . . . . ?
C2 C3 C20 N20 -176.2(3) . . . . ?
C2 C3 C20 C19 5.2(6) . . . . ?
C4 C5 C6 C7 -2.7(5) . . . . ?
C4 C5 C31 C32 32.8(4) . . . . ?
C4 C5 C31 C36 -148.5(3) . . . . ?
C4 C21 C22 C7 -5.0(5) . . . . ?
C4 C21 C22 C23 173.9(3) . . . . ?
C5 C4 C21 N20 177.3(3) . . . . ?
C5 C4 C21 C22 3.3(4) . . . . ?
C5 C6 C7 C22 1.0(5) . . . . ?
C5 C31 C32 C33 177.8(3) . . . . ?
C5 C31 C36 C35 -178.0(3) . . . . ?
C6 C5 C31 C32 -146.2(3) . . . . ?
C6 C5 C31 C36 32.5(4) . . . . ?
C6 C7 C22 C21 2.8(5) . . . . ?
C6 C7 C22 C23 -175.8(3) . . . . ?
C7 C22 C23 C8 -2.2(6) . . . . ?
C7 C22 C23 C24 177.3(3) . . . . ?
C8 C9 C10 C25 0.4(5) . . . . ?
C8 C9 C10 C41 173.4(3) . . . . ?
C8 C23 C24 N20 -176.8(3) . . . . ?
C8 C23 C24 C25 3.2(5) . . . . ?
C9 C8 C23 C22 -177.1(3) . . . . ?
C9 C8 C23 C24 3.5(4) . . . . ?
C9 C10 C25 C24 5.6(4) . . . . ?
C9 C10 C25 B25 -168.6(3) . . . . ?
C9 C10 C41 C42 36.8(4) . . . . ?
C9 C10 C41 C46 -140.3(3) . . . . ?
C10 C25 B25 C19 -158.4(3) . . . . ?
C10 C25 B25 C26 21.7(5) . . . . ?
C10 C41 C42 C43 -179.3(3) . . . . ?
C10 C41 C46 C45 179.7(3) . . . . ?
C11 C12 C13 C28 -3.0(5) . . . . ?
C11 C26 C27 N30 172.5(3) . . . . ?
C11 C26 C27 C28 -8.2(4) . . . . ?
C11 C26 B25 C19 -156.6(3) . . . . ?
C11 C26 B25 C25 23.4(5) . . . . ?
C11 C51 C52 C53 -179.3(3) . . . . ?
C11 C51 C56 C55 -179.6(3) . . . . ?
C12 C11 C26 C27 6.7(4) . . . . ?
C12 C11 C26 B25 -170.8(3) . . . . ?
C12 C11 C51 C52 -139.6(3) . . . . ?
C12 C11 C51 C56 38.0(4) . . . . ?
C12 C13 C28 C27 1.8(5) . . . . ?
C12 C13 C28 C29 -178.7(3) . . . . ?
C13 C28 C29 C14 -2.1(6) . . . . ?
C13 C28 C29 C30 179.8(3) . . . . ?
C14 C15 C16 C17 -2.7(5) . . . . ?
C14 C15 C16 C61 177.2(3) . . . . ?
C14 C29 C30 N30 178.9(3) . . . . ?
C14 C29 C30 C17 -5.4(5) . . . . ?
C15 C14 C29 C28 -174.5(3) . . . . ?
C15 C14 C29 C30 3.3(5) . . . . ?
C15 C16 C17 C30 0.6(5) . . . . ?
C15 C16 C61 C62 38.3(5) . . . . ?
C15 C16 C61 C66 -142.2(4) . . . . ?
C16 C17 C30 N30 178.0(3) . . . . ?
C16 C17 C30 C29 3.4(5) . . . . ?
C16 C61 C62 C63 179.4(3) . . . . ?
C16 C61 C66 C65 179.9(4) . . . . ?
C17 C16 C61 C62 -141.8(4) . . . . ?
C17 C16 C61 C66 37.7(5) . . . . ?
C18 N30 C27 C26 -14.8(5) . . . . ?
C18 N30 C27 C28 165.8(3) . . . . ?
C18 N30 C30 C17 19.7(6) . . . . ?
C18 N30 C30 C29 -165.2(3) . . . . ?
C18 C1 C2 C3 -1.8(6) . . . . ?
C18 C19 C20 N20 178.7(3) . . . . ?
C18 C19 C20 C3 -2.7(5) . . . . ?
C18 C19 B25 C25 157.8(3) . . . . ?
C18 C19 B25 C26 -22.3(4) . . . . ?
C20 N20 C21 C4 18.4(5) . . . . ?
C20 N20 C21 C22 -167.0(3) . . . . ?
C20 N20 C24 C23 167.1(3) . . . . ?
C20 N20 C24 C25 -12.9(5) . . . . ?
C20 C19 B25 C25 -21.4(4) . . . . ?
C20 C19 B25 C26 158.5(3) . . . . ?
C21 N20 C20 C3 11.0(5) . . . . ?
C21 N20 C20 C19 -170.4(3) . . . . ?
C21 N20 C24 C23 -4.4(3) . . . . ?
C21 N20 C24 C25 175.6(3) . . . . ?
C21 C4 C5 C6 0.6(4) . . . . ?
C21 C4 C5 C31 -178.4(3) . . . . ?
C21 C22 C23 C8 179.1(3) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C22 C23 C24 N20 3.6(3) . . . . ?
C22 C23 C24 C25 -176.4(3) . . . . ?
C23 C8 C9 C10 -5.3(5) . . . . ?
C23 C24 C25 C10 -7.6(4) . . . . ?
C23 C24 C25 B25 167.6(3) . . . . ?
C24 N20 C20 C3 -158.4(3) . . . . ?
C24 N20 C20 C19 20.2(4) . . . . ?
C24 N20 C21 C4 -171.2(3) . . . . ?
C24 N20 C21 C22 3.4(3) . . . . ?
C24 C25 B25 C19 27.4(4) . . . . ?
C24 C25 B25 C26 -152.5(3) . . . . ?
C25 C10 C41 C42 -150.3(3) . . . . ?
C25 C10 C41 C46 32.6(4) . . . . ?
C26 C11 C12 C13 -1.5(5) . . . . ?
C26 C11 C51 C52 36.2(4) . . . . ?
C26 C11 C51 C56 -146.3(3) . . . . ?
C26 C27 C28 C13 4.1(5) . . . . ?
C26 C27 C28 C29 -175.6(3) . . . . ?
C27 N30 C18 C1 -159.2(3) . . . . ?
C27 N30 C18 C19 19.5(4) . . . . ?
C27 N30 C30 C17 -170.1(3) . . . . ?
C27 N30 C30 C29 5.0(3) . . . . ?
C27 C26 B25 C19 26.0(4) . . . . ?
C27 C26 B25 C25 -154.1(3) . . . . ?
C27 C28 C29 C14 177.4(3) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C28 C29 C30 N30 -2.7(3) . . . . ?
C28 C29 C30 C17 173.0(3) . . . . ?
C29 C14 C15 C16 0.7(5) . . . . ?
C30 N30 C18 C1 9.8(5) . . . . ?
C30 N30 C18 C19 -171.4(3) . . . . ?
C30 N30 C27 C26 173.9(3) . . . . ?
C30 N30 C27 C28 -5.4(3) . . . . ?
C31 C5 C6 C7 176.2(3) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C32 C31 C36 C35 0.7(4) . . . . ?
C32 C33 C34 C35 0.2(5) . . . . ?
C32 C33 C34 C37 -177.4(3) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C33 C34 C37 C38 109.2(4) . . . . ?
C33 C34 C37 C39 -9.1(5) . . . . ?
C33 C34 C37 C40 -130.8(4) . . . . ?
C34 C35 C36 C31 0.0(5) . . . . ?
C35 C34 C37 C38 -68.4(4) . . . . ?
C35 C34 C37 C39 173.4(3) . . . . ?
C35 C34 C37 C40 51.6(5) . . . . ?
C36 C31 C32 C33 -1.0(4) . . . . ?
C37 C34 C35 C36 177.2(3) . . . . ?
C41 C10 C25 C24 -167.3(3) . . . . ?
C41 C10 C25 B25 18.5(5) . . . . ?
C41 C42 C43 C44 0.2(5) . . . . ?
C42 C41 C46 C45 2.5(5) . . . . ?
C42 C43 C44 C45 1.3(6) . . . . ?
C42 C43 C44 C47 -176.4(4) . . . . ?
C43 C44 C45 C46 -0.9(6) . . . . ?
C43 C44 C47 C48 102.5(6) . . . . ?
C43 C44 C47 C49 -23.4(7) . . . . ?
C43 C44 C47 C50 -140.6(5) . . . . ?
C44 C45 C46 C41 -1.1(6) . . . . ?
C45 C44 C47 C48 -75.2(7) . . . . ?
C45 C44 C47 C49 159.0(5) . . . . ?
C45 C44 C47 C50 41.8(6) . . . . ?
C46 C41 C42 C43 -2.0(5) . . . . ?
C47 C44 C45 C46 176.9(4) . . . . ?
C51 C11 C12 C13 174.2(3) . . . . ?
C51 C11 C26 C27 -169.0(3) . . . . ?
C51 C11 C26 B25 13.5(5) . . . . ?
C51 C52 C53 C54 -1.9(5) . . . . ?
C52 C51 C56 C55 -2.0(5) . . . . ?
C52 C53 C54 C55 -0.4(5) . . . . ?
C52 C53 C54 C57 176.9(3) . . . . ?
C53 C54 C55 C56 1.4(5) . . . . ?
C53 C54 C57 C58 46.8(4) . . . . ?
C53 C54 C57 C59 -72.6(4) . . . . ?
C53 C54 C57 C60 167.8(3) . . . . ?
C54 C55 C56 C51 -0.2(5) . . . . ?
C55 C54 C57 C58 -136.1(4) . . . . ?
C55 C54 C57 C59 104.5(4) . . . . ?
C55 C54 C57 C60 -15.1(5) . . . . ?
C56 C51 C52 C53 3.0(5) . . . . ?
C57 C54 C55 C56 -175.8(3) . . . . ?
C61 C16 C17 C30 -179.3(3) . . . . ?
C61 C62 C63 C64 -0.1(6) . . . . ?
C62 C61 C66 C65 -0.6(6) . . . . ?
C62 C63 C64 C65 0.8(6) . . . . ?
C62 C63 C64 C67 -179.4(4) . . . . ?
C63 C64 C65 C66 -1.5(7) . . . . ?
C63 C64 C67 C68 112.0(5) . . . . ?
C63 C64 C67 C69 -10.0(6) . . . . ?
C63 C64 C67 C70 -131.3(5) . . . . ?
C64 C65 C66 C61 1.4(7) . . . . ?
C65 C64 C67 C68 -68.2(5) . . . . ?
C65 C64 C67 C69 169.8(5) . . . . ?
C65 C64 C67 C70 48.5(6) . . . . ?
C66 C61 C62 C63 0.0(6) . . . . ?
C67 C64 C65 C66 178.7(4) . . . . ?
B25 C19 C20 N20 -2.1(4) . . . . ?
B25 C19 C20 C3 176.6(3) . . . . ?
B25 C26 C27 N30 -9.5(4) . . . . ?
B25 C26 C27 C28 169.7(3) . . . . ?
