#------------------------------------------------------------------------------
#$Date: 2022-03-25 02:01:13 +0200 (Fri, 25 Mar 2022) $
#$Revision: 273955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709844.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_7709844
loop_
_publ_author_name
'Zhao, Fei'
'Zhao, Jingyi'
'Wang, Yu'
'Liu, Hou-Ting'
'Shang, Qinghai'
'Wang, Nan'
'Yin, Xiaodong'
'Zheng, Xiaoyan'
'Chen, Pangkuan'
_publ_section_title
;
 [5]Helicene-Based Chiral Triarylboranes with Large Luminescence
 Dissymmetry Factor Over 10-2 Level: Synthesis and Design Strategy via
 Isomeric Tuning of Steric Substitutions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00677D
_journal_year                    2022
_chemical_formula_sum            'C66 H56 B N'
_chemical_formula_weight         873.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc28ln7s
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-14 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.974(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4824(4)
_cell_length_b                   42.596(2)
_cell_length_c                   8.6068(5)
_cell_measurement_reflns_used    6160
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.39
_cell_volume                     2746.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.592
_diffrn_reflns_theta_min         2.680
_diffrn_source                   MoK\a
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.688
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         12081
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.688
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1999
_reflns_Friedel_coverage         0.974
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7544
_reflns_number_total             12081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00677d2.cif
_cod_data_source_block           mo_210108_zf_2_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2746.4(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7709844
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
N1 N -0.2709(5) 0.34358(8) 0.7640(5) 0.0403(9) Uani 1 1 d . . . . .
C1 C -0.4068(10) 0.37154(13) 1.1553(8) 0.0625(15) Uani 1 1 d . . . . .
H1 H -0.436070 0.377821 1.244497 0.075 Uiso 1 1 calc R U . . .
C2 C -0.5250(8) 0.35368(13) 1.0160(8) 0.0605(15) Uani 1 1 d . . . . .
H2 H -0.636150 0.347815 1.009198 0.073 Uiso 1 1 calc R U . . .
C3 C -0.4828(7) 0.34410(11) 0.8846(7) 0.0465(11) Uani 1 1 d . . . . .
H3 H -0.565802 0.332056 0.787747 0.056 Uiso 1 1 calc R U . . .
C4 C -0.3202(6) 0.35220(10) 0.8961(6) 0.0391(10) Uani 1 1 d . . . . .
C5 C -0.1928(6) 0.36705(9) 0.7043(6) 0.0365(10) Uani 1 1 d . . . . .
C6 C -0.2652(6) 0.39723(10) 0.6718(6) 0.0373(10) Uani 1 1 d . . . . .
H6 H -0.369006 0.401439 0.683721 0.045 Uiso 1 1 calc R U . . .
C7 C -0.1877(6) 0.42095(10) 0.6226(6) 0.0357(9) Uani 1 1 d . . . . .
H7 H -0.238770 0.441355 0.601804 0.043 Uiso 1 1 calc R U . . .
C8 C -0.0354(5) 0.41572(10) 0.6026(5) 0.0323(9) Uani 1 1 d . . . . .
C9 C 0.0369(5) 0.44210(9) 0.5414(5) 0.0314(9) Uani 1 1 d . . . . .
C10 C 0.2221(5) 0.44991(9) 0.6235(5) 0.0298(8) Uani 1 1 d . . . . .
C11 C 0.2823(5) 0.47576(9) 0.5586(5) 0.0281(8) Uani 1 1 d . . . . .
C12 C 0.5608(5) 0.49729(9) 0.5458(5) 0.0296(8) Uani 1 1 d . . . . .
C13 C 0.4869(5) 0.50105(9) 0.3558(5) 0.0278(8) Uani 1 1 d . . . . .
C14 C 0.4652(5) 0.53446(10) 0.1104(6) 0.0324(9) Uani 1 1 d . . . . .
C15 C 0.5209(5) 0.56188(9) 0.0408(5) 0.0327(9) Uani 1 1 d . . . . .
C16 C 0.5517(6) 0.55811(10) -0.1045(6) 0.0366(10) Uani 1 1 d . . . . .
H16 H 0.531710 0.538282 -0.161185 0.044 Uiso 1 1 calc R U . . .
C17 C 0.6110(6) 0.58306(10) -0.1660(6) 0.0379(10) Uani 1 1 d . . . . .
H17 H 0.632517 0.579771 -0.263572 0.046 Uiso 1 1 calc R U . . .
C18 C 0.6407(5) 0.61312(10) -0.0897(6) 0.0371(10) Uani 1 1 d . . . . .
C19 C 0.5488(5) 0.52733(9) 0.2931(5) 0.0293(8) Uani 1 1 d . . . . .
C20 C 0.7237(6) 0.67484(10) -0.0799(6) 0.0412(10) Uani 1 1 d . . . . .
C21 C 0.5606(6) 0.68982(11) -0.1173(7) 0.0471(11) Uani 1 1 d . . . . .
C22 C 0.5609(8) 0.72021(12) -0.0565(8) 0.0568(14) Uani 1 1 d . . . . .
H22 H 0.450266 0.730044 -0.084287 0.068 Uiso 1 1 calc R U . . .
C23 C 0.7173(9) 0.73634(13) 0.0429(8) 0.0615(15) Uani 1 1 d . . . . .
C24 C 0.7145(11) 0.76977(15) 0.1038(11) 0.088(2) Uani 1 1 d . . . . .
H24A H 0.837163 0.777302 0.173510 0.133 Uiso 1 1 calc R U . . .
H24B H 0.653107 0.770165 0.175950 0.133 Uiso 1 1 calc R U . . .
H24C H 0.651260 0.783379 0.001045 0.133 Uiso 1 1 calc R U . . .
C25 C 1.1162(9) 0.61628(14) -0.5545(8) 0.0647(15) Uani 1 1 d . . . . .
H25A H 1.039492 0.604671 -0.662072 0.097 Uiso 1 1 calc R U . . .
H25B H 1.224107 0.603994 -0.483232 0.097 Uiso 1 1 calc R U . . .
H25C H 1.149714 0.636434 -0.585480 0.097 Uiso 1 1 calc R U . . .
C26 C 1.0171(7) 0.62199(11) -0.4510(6) 0.0478(12) Uani 1 1 d . . . . .
C27 C 1.0649(6) 0.60682(11) -0.2931(6) 0.0428(11) Uani 1 1 d . . . . .
H27 H 1.163446 0.592775 -0.249644 0.051 Uiso 1 1 calc R U . . .
C28 C 0.9743(6) 0.61130(10) -0.1952(6) 0.0390(10) Uani 1 1 d . . . . .
C29 C 0.8305(6) 0.63259(10) -0.2551(6) 0.0379(10) Uani 1 1 d . . . . .
C30 C 0.8839(6) 0.69157(11) 0.0211(7) 0.0466(11) Uani 1 1 d . . . . .
C31 C 0.8757(7) 0.72171(12) 0.0812(7) 0.0533(13) Uani 1 1 d . . . . .
H31 H 0.984191 0.732523 0.151376 0.064 Uiso 1 1 calc R U . . .
C32 C 0.3820(7) 0.67458(13) -0.2292(9) 0.0634(16) Uani 1 1 d . . . . .
H32A H 0.308804 0.688402 -0.328016 0.095 Uiso 1 1 calc R U . . .
H32B H 0.321417 0.670929 -0.157944 0.095 Uiso 1 1 calc R U . . .
H32C H 0.399874 0.654497 -0.274306 0.095 Uiso 1 1 calc R U . . .
C33 C 1.0646(7) 0.67812(12) 0.0683(9) 0.0588(15) Uani 1 1 d . . . . .
H33A H 1.090611 0.681004 -0.030399 0.088 Uiso 1 1 calc R U . . .
H33B H 1.065681 0.655676 0.093684 0.088 Uiso 1 1 calc R U . . .
H33C H 1.155498 0.688927 0.172357 0.088 Uiso 1 1 calc R U . . .
C34 C 0.3350(5) 0.51427(10) -0.0057(5) 0.0349(9) Uani 1 1 d . . . . .
H34 H 0.274079 0.519254 -0.127501 0.042 Uiso 1 1 calc R U . . .
C35 C 0.2928(5) 0.48686(9) 0.0538(5) 0.0317(9) Uani 1 1 d . . . . .
H35 H 0.209083 0.472809 -0.030033 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3674(5) 0.47923(9) 0.2296(5) 0.0297(8) Uani 1 1 d . . . . .
C37 C 0.3305(6) 0.44618(10) 0.2724(6) 0.0357(9) Uani 1 1 d . . . . .
H37A H 0.214254 0.445758 0.270978 0.054 Uiso 1 1 calc R U . . .
H37B H 0.424000 0.440096 0.389366 0.054 Uiso 1 1 calc R U . . .
H37C H 0.329374 0.431436 0.184522 0.054 Uiso 1 1 calc R U . . .
C38 C 0.7065(5) 0.54354(10) 0.4163(6) 0.0338(9) Uani 1 1 d . . . . .
H38 H 0.746514 0.561315 0.377912 0.041 Uiso 1 1 calc R U . . .
C39 C 0.7986(5) 0.53422(10) 0.5840(6) 0.0346(9) Uani 1 1 d . . . . .
H39 H 0.911561 0.543434 0.656971 0.042 Uiso 1 1 calc R U . . .
C40 C 0.7311(5) 0.51078(9) 0.6558(5) 0.0312(9) Uani 1 1 d . . . . .
C41 C 0.5866(5) 0.46787(10) 0.8005(5) 0.0326(9) Uani 1 1 d . . . . .
C42 C 0.7663(5) 0.47812(10) 0.8982(6) 0.0382(10) Uani 1 1 d . . . . .
H42 H 0.841754 0.469114 1.009737 0.046 Uiso 1 1 calc R U . . .
C43 C 0.8301(5) 0.50081(10) 0.8317(6) 0.0368(10) Uani 1 1 d . . . . .
H43 H 0.942909 0.510090 0.904821 0.044 Uiso 1 1 calc R U . . .
C44 C 0.5176(5) 0.44467(10) 0.8714(5) 0.0342(9) Uani 1 1 d . . . . .
H44 H 0.593236 0.436069 0.984082 0.041 Uiso 1 1 calc R U . . .
C45 C 0.3470(5) 0.43460(9) 0.7819(5) 0.0328(9) Uani 1 1 d . . . . .
H45 H 0.309288 0.417123 0.824654 0.039 Uiso 1 1 calc R U . . .
C46 C -0.0430(6) 0.36142(10) 0.6834(6) 0.0408(10) Uani 1 1 d . . . . .
H46 H 0.007189 0.340946 0.703781 0.049 Uiso 1 1 calc R U . . .
C47 C 0.0343(6) 0.38519(10) 0.6335(6) 0.0371(10) Uani 1 1 d . . . . .
H47 H 0.136897 0.380766 0.619867 0.045 Uiso 1 1 calc R U . . .
C48 C -0.2468(9) 0.38026(13) 1.1653(7) 0.0604(15) Uani 1 1 d . . . . .
H48 H -0.166239 0.392888 1.260534 0.072 Uiso 1 1 calc R U . . .
C49 C -0.2022(7) 0.37068(11) 1.0365(6) 0.0480(12) Uani 1 1 d . . . . .
H49 H -0.090952 0.376729 1.044117 0.058 Uiso 1 1 calc R U . . .
C50 C -0.3034(6) 0.31281(10) 0.6912(6) 0.0391(10) Uani 1 1 d . . . . .
C51 C -0.3273(7) 0.30777(11) 0.5233(7) 0.0461(11) Uani 1 1 d . . . . .
H51 H -0.321853 0.324911 0.455336 0.055 Uiso 1 1 calc R U . . .
C52 C -0.3592(7) 0.27783(13) 0.4538(8) 0.0596(14) Uani 1 1 d . . . . .
H52 H -0.370244 0.274374 0.340055 0.072 Uiso 1 1 calc R U . . .
C53 C -0.3753(8) 0.25288(13) 0.5474(11) 0.0707(18) Uani 1 1 d . . . . .
H53 H -0.401194 0.232452 0.497266 0.085 Uiso 1 1 calc R U . . .
C54 C -0.3536(8) 0.25784(12) 0.7119(10) 0.0627(16) Uani 1 1 d . . . . .
H54 H -0.363637 0.240582 0.776653 0.075 Uiso 1 1 calc R U . . .
C55 C -0.3172(6) 0.28743(10) 0.7883(7) 0.0469(12) Uani 1 1 d . . . . .
H55 H -0.301868 0.290455 0.903950 0.056 Uiso 1 1 calc R U . . .
C56 C -0.0811(6) 0.46124(10) 0.4074(6) 0.0357(9) Uani 1 1 d . . . . .
H56 H -0.203530 0.455533 0.344729 0.043 Uiso 1 1 calc R U . . .
C57 C -0.0232(5) 0.48866(10) 0.3632(5) 0.0328(9) Uani 1 1 d . . . . .
H57 H -0.109707 0.502113 0.277594 0.039 Uiso 1 1 calc R U . . .
C58 C 0.1531(5) 0.49727(9) 0.4373(5) 0.0305(9) Uani 1 1 d . . . . .
C59 C 0.1954(6) 0.52994(10) 0.3990(6) 0.0383(10) Uani 1 1 d . . . . .
H59A H 0.201654 0.529794 0.288173 0.057 Uiso 1 1 calc R U . . .
H59B H 0.310331 0.536743 0.494755 0.057 Uiso 1 1 calc R U . . .
H59C H 0.101506 0.544451 0.389228 0.057 Uiso 1 1 calc R U . . .
C60 C 0.5414(5) 0.59187(10) 0.1136(6) 0.0347(9) Uani 1 1 d . . . . .
H60 H 0.515389 0.595329 0.208237 0.042 Uiso 1 1 calc R U . . .
C61 C 0.5996(5) 0.61664(10) 0.0489(6) 0.0361(9) Uani 1 1 d . . . . .
H61 H 0.612029 0.636782 0.100767 0.043 Uiso 1 1 calc R U . . .
C62 C 0.7799(6) 0.64803(11) -0.4159(6) 0.0450(11) Uani 1 1 d . . . . .
C63 C 0.6229(8) 0.67045(15) -0.4936(9) 0.0686(17) Uani 1 1 d . . . . .
H63A H 0.607094 0.678195 -0.607264 0.103 Uiso 1 1 calc R U . . .
H63B H 0.645652 0.688190 -0.413372 0.103 Uiso 1 1 calc R U . . .
H63C H 0.514545 0.659458 -0.510458 0.103 Uiso 1 1 calc R U . . .
C64 C 0.8750(7) 0.64258(12) -0.5101(7) 0.0519(13) Uani 1 1 d . . . . .
H64 H 0.840354 0.653401 -0.617756 0.062 Uiso 1 1 calc R U . . .
C65 C 1.0415(7) 0.59389(12) -0.0240(6) 0.0478(12) Uani 1 1 d . . . . .
H65A H 0.954543 0.595796 0.020432 0.072 Uiso 1 1 calc R U . . .
H65B H 1.155838 0.602844 0.061923 0.072 Uiso 1 1 calc R U . . .
H65C H 1.057753 0.571682 -0.042582 0.072 Uiso 1 1 calc R U . . .
C70 C 0.4756(5) 0.48034(9) 0.6317(5) 0.0297(8) Uani 1 1 d . . . . .
B1 B 0.7286(7) 0.64024(12) -0.1441(7) 0.0389(11) 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'
N N 0.0061 0.0033 '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'
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
C5 N1 C50 121.1(4) . . ?
C5 N1 C4 117.8(3) . . ?
C50 N1 C4 121.1(4) . . ?
C48 C1 C2 120.1(5) . . ?
C48 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 C3 120.5(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C49 119.3(5) . . ?
C3 C4 N1 122.3(4) . . ?
C49 C4 N1 118.3(4) . . ?
C46 C5 C6 118.5(4) . . ?
C46 C5 N1 122.4(4) . . ?
C6 C5 N1 119.0(4) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 121.5(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C47 117.1(4) . . ?
C7 C8 C9 118.7(4) . . ?
C47 C8 C9 124.1(4) . . ?
C56 C9 C10 118.3(4) . . ?
C56 C9 C8 118.8(3) . . ?
C10 C9 C8 122.7(3) . . ?
C9 C10 C45 121.1(4) . . ?
C9 C10 C11 119.8(4) . . ?
C45 C10 C11 118.8(4) . . ?
C10 C11 C58 119.0(3) . . ?
C10 C11 C70 117.8(3) . . ?
C58 C11 C70 123.1(3) . . ?
C40 C12 C70 117.1(4) . . ?
C40 C12 C13 117.9(4) . . ?
C70 C12 C13 124.9(3) . . ?
C36 C13 C19 118.2(3) . . ?
C36 C13 C12 124.0(3) . . ?
C19 C13 C12 117.6(3) . . ?
C34 C14 C19 118.7(4) . . ?
C34 C14 C15 119.5(4) . . ?
C19 C14 C15 121.7(4) . . ?
C60 C15 C16 117.9(4) . . ?
C60 C15 C14 122.2(4) . . ?
C16 C15 C14 119.8(4) . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 122.6(4) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C61 C18 C17 115.7(4) . . ?
C61 C18 B1 121.4(4) . . ?
C17 C18 B1 122.7(4) . . ?
C14 C19 C38 121.5(4) . . ?
C14 C19 C13 119.9(3) . . ?
C38 C19 C13 118.2(4) . . ?
C30 C20 C21 117.8(4) . . ?
C30 C20 B1 120.6(4) . . ?
C21 C20 B1 121.6(4) . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 C32 117.6(5) . . ?
C20 C21 C32 122.1(5) . . ?
C23 C22 C21 121.8(5) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C31 C23 C22 118.1(5) . . ?
C31 C23 C24 120.9(6) . . ?
C22 C23 C24 120.9(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C64 C26 C27 117.5(5) . . ?
C64 C26 C25 121.3(5) . . ?
C27 C26 C25 121.2(5) . . ?
C26 C27 C28 122.6(5) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C29 119.7(4) . . ?
C27 C28 C65 117.5(4) . . ?
C29 C28 C65 122.7(4) . . ?
C62 C29 C28 118.2(4) . . ?
C62 C29 B1 119.6(4) . . ?
C28 C29 B1 122.2(4) . . ?
C31 C30 C20 119.3(5) . . ?
C31 C30 C33 118.1(4) . . ?
C20 C30 C33 122.6(4) . . ?
C23 C31 C30 122.7(5) . . ?
C23 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C21 C32 H32A 109.5 . . ?
C21 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C21 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C34 C35 120.8(4) . . ?
C14 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 122.6(4) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C35 C36 C13 118.6(4) . . ?
C35 C36 C37 116.3(3) . . ?
C13 C36 C37 124.7(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C19 121.6(4) . . ?
C39 C38 H38 119.2 . . ?
C19 C38 H38 119.2 . . ?
C38 C39 C40 121.6(4) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C43 C40 C12 120.0(4) . . ?
C43 C40 C39 121.2(4) . . ?
C12 C40 C39 118.8(4) . . ?
C70 C41 C42 120.4(4) . . ?
C70 C41 C44 119.5(4) . . ?
C42 C41 C44 120.1(4) . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C40 120.8(4) . . ?
C42 C43 H43 119.6 . . ?
C40 C43 H43 119.6 . . ?
C45 C44 C41 121.4(4) . . ?
C45 C44 H44 119.3 . . ?
C41 C44 H44 119.3 . . ?
C44 C45 C10 121.0(4) . . ?
C44 C45 H45 119.5 . . ?
C10 C45 H45 119.5 . . ?
C47 C46 C5 120.8(4) . . ?
C47 C46 H46 119.6 . . ?
C5 C46 H46 119.6 . . ?
C46 C47 C8 121.3(4) . . ?
C46 C47 H47 119.3 . . ?
C8 C47 H47 119.3 . . ?
C1 C48 C49 120.1(5) . . ?
C1 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C4 120.2(5) . . ?
C48 C49 H49 119.9 . . ?
C4 C49 H49 119.9 . . ?
C51 C50 C55 119.4(4) . . ?
C51 C50 N1 120.5(4) . . ?
C55 C50 N1 120.0(4) . . ?
C50 C51 C52 120.0(5) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120.8(6) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 119.2(5) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 121.8(6) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 H54 119.1 . . ?
C54 C55 C50 118.6(5) . . ?
C54 C55 H55 120.7 . . ?
C50 C55 H55 120.7 . . ?
C9 C56 C57 120.9(4) . . ?
C9 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C58 C57 C56 123.1(4) . . ?
C58 C57 H57 118.4 . . ?
C56 C57 H57 118.4 . . ?
C57 C58 C11 117.5(4) . . ?
C57 C58 C59 117.6(4) . . ?
C11 C58 C59 124.6(4) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C15 120.5(4) . . ?
C61 C60 H60 119.7 . . ?
C15 C60 H60 119.7 . . ?
C60 C61 C18 122.6(4) . . ?
C60 C61 H61 118.7 . . ?
C18 C61 H61 118.7 . . ?
C64 C62 C29 119.9(4) . . ?
C64 C62 C63 118.2(5) . . ?
C29 C62 C63 121.9(5) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C26 C64 C62 122.1(5) . . ?
C26 C64 H64 119.0 . . ?
C62 C64 H64 119.0 . . ?
C28 C65 H65A 109.5 . . ?
C28 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C28 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C41 C70 C12 117.5(3) . . ?
C41 C70 C11 117.6(4) . . ?
C12 C70 C11 125.0(3) . . ?
C18 B1 C20 119.4(4) . . ?
C18 B1 C29 119.9(4) . . ?
C20 B1 C29 120.7(4) . . ?
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
N1 C5 1.421(6) . ?
N1 C50 1.423(5) . ?
N1 C4 1.431(6) . ?
C1 C48 1.370(9) . ?
C1 C2 1.376(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.398(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(7) . ?
C3 H3 0.9500 . ?
C4 C49 1.396(7) . ?
C5 C46 1.385(6) . ?
C5 C6 1.395(6) . ?
C6 C7 1.376(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(6) . ?
C7 H7 0.9500 . ?
C8 C47 1.402(6) . ?
C8 C9 1.490(6) . ?
C9 C56 1.384(6) . ?
C9 C10 1.427(5) . ?
C10 C45 1.432(6) . ?
C10 C11 1.433(6) . ?
C11 C58 1.435(5) . ?
C11 C70 1.467(5) . ?
C12 C40 1.425(5) . ?
C12 C70 1.446(6) . ?
C12 C13 1.460(5) . ?
C13 C36 1.428(5) . ?
C13 C19 1.444(5) . ?
C14 C34 1.387(6) . ?
C14 C19 1.421(6) . ?
C14 C15 1.487(6) . ?
C15 C60 1.398(6) . ?
C15 C16 1.402(6) . ?
C16 C17 1.383(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.407(6) . ?
C17 H17 0.9500 . ?
C18 C61 1.399(6) . ?
C18 B1 1.561(7) . ?
C19 C38 1.435(6) . ?
C20 C30 1.415(7) . ?
C20 C21 1.417(7) . ?
C20 B1 1.581(7) . ?
C21 C22 1.396(7) . ?
C21 C32 1.508(7) . ?
C22 C23 1.378(8) . ?
C22 H22 0.9500 . ?
C23 C31 1.373(8) . ?
C23 C24 1.521(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.504(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C64 1.381(8) . ?
C26 C27 1.383(7) . ?
C27 C28 1.395(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.410(6) . ?
C28 C65 1.503(7) . ?
C29 C62 1.405(6) . ?
C29 B1 1.593(7) . ?
C30 C31 1.398(7) . ?
C30 C33 1.503(7) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.388(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.525(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.339(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.428(6) . ?
C39 H39 0.9500 . ?
C40 C43 1.409(6) . ?
C41 C70 1.413(6) . ?
C41 C42 1.421(6) . ?
C41 C44 1.424(6) . ?
C42 C43 1.358(6) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.352(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.380(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.391(8) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.379(7) . ?
C50 C55 1.405(7) . ?
C51 C52 1.381(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.356(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.388(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.372(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.511(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.387(6) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C64 1.405(8) . ?
C62 C63 1.516(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 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
C48 C1 C2 C3 0.5(8) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C2 C3 C4 C49 -1.9(7) . . . . ?
C2 C3 C4 N1 -178.8(4) . . . . ?
C5 N1 C4 C3 134.1(4) . . . . ?
C50 N1 C4 C3 -44.2(6) . . . . ?
C5 N1 C4 C49 -42.8(6) . . . . ?
C50 N1 C4 C49 138.9(4) . . . . ?
C50 N1 C5 C46 -47.1(6) . . . . ?
C4 N1 C5 C46 134.7(4) . . . . ?
C50 N1 C5 C6 135.5(4) . . . . ?
C4 N1 C5 C6 -42.8(6) . . . . ?
C46 C5 C6 C7 -0.9(7) . . . . ?
N1 C5 C6 C7 176.6(4) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
C6 C7 C8 C47 0.5(6) . . . . ?
C6 C7 C8 C9 177.3(4) . . . . ?
C7 C8 C9 C56 -41.9(6) . . . . ?
C47 C8 C9 C56 134.7(4) . . . . ?
C7 C8 C9 C10 133.5(4) . . . . ?
C47 C8 C9 C10 -49.9(6) . . . . ?
C56 C9 C10 C45 168.9(4) . . . . ?
C8 C9 C10 C45 -6.5(6) . . . . ?
C56 C9 C10 C11 -4.1(6) . . . . ?
C8 C9 C10 C11 -179.5(4) . . . . ?
C9 C10 C11 C58 12.9(5) . . . . ?
C45 C10 C11 C58 -160.3(4) . . . . ?
C9 C10 C11 C70 -172.1(4) . . . . ?
C45 C10 C11 C70 14.7(5) . . . . ?
C40 C12 C13 C36 151.4(4) . . . . ?
C70 C12 C13 C36 -27.4(6) . . . . ?
C40 C12 C13 C19 -24.1(5) . . . . ?
C70 C12 C13 C19 157.1(4) . . . . ?
C34 C14 C15 C60 134.7(4) . . . . ?
C19 C14 C15 C60 -48.9(6) . . . . ?
C34 C14 C15 C16 -44.3(6) . . . . ?
C19 C14 C15 C16 132.2(4) . . . . ?
C60 C15 C16 C17 3.8(6) . . . . ?
C14 C15 C16 C17 -177.2(4) . . . . ?
C15 C16 C17 C18 -0.9(6) . . . . ?
C16 C17 C18 C61 -2.5(6) . . . . ?
C16 C17 C18 B1 172.6(4) . . . . ?
C34 C14 C19 C38 167.8(4) . . . . ?
C15 C14 C19 C38 -8.6(6) . . . . ?
C34 C14 C19 C13 -5.4(6) . . . . ?
C15 C14 C19 C13 178.1(3) . . . . ?
C36 C13 C19 C14 12.3(5) . . . . ?
C12 C13 C19 C14 -171.9(4) . . . . ?
C36 C13 C19 C38 -161.2(4) . . . . ?
C12 C13 C19 C38 14.6(5) . . . . ?
C30 C20 C21 C22 0.5(7) . . . . ?
B1 C20 C21 C22 179.0(5) . . . . ?
C30 C20 C21 C32 177.8(5) . . . . ?
B1 C20 C21 C32 -3.8(8) . . . . ?
C20 C21 C22 C23 -1.0(8) . . . . ?
C32 C21 C22 C23 -178.4(6) . . . . ?
C21 C22 C23 C31 0.2(9) . . . . ?
C21 C22 C23 C24 178.4(6) . . . . ?
C64 C26 C27 C28 0.8(7) . . . . ?
C25 C26 C27 C28 -179.1(4) . . . . ?
C26 C27 C28 C29 -1.5(7) . . . . ?
C26 C27 C28 C65 -178.9(4) . . . . ?
C27 C28 C29 C62 1.8(6) . . . . ?
C65 C28 C29 C62 179.0(4) . . . . ?
C27 C28 C29 B1 -176.4(4) . . . . ?
C65 C28 C29 B1 0.7(7) . . . . ?
C21 C20 C30 C31 0.7(7) . . . . ?
B1 C20 C30 C31 -177.8(5) . . . . ?
C21 C20 C30 C33 -179.8(5) . . . . ?
B1 C20 C30 C33 1.7(8) . . . . ?
C22 C23 C31 C30 1.1(9) . . . . ?
C24 C23 C31 C30 -177.0(6) . . . . ?
C20 C30 C31 C23 -1.6(8) . . . . ?
C33 C30 C31 C23 178.9(5) . . . . ?
C19 C14 C34 C35 -2.9(6) . . . . ?
C15 C14 C34 C35 173.6(4) . . . . ?
C14 C34 C35 C36 4.4(6) . . . . ?
C34 C35 C36 C13 2.8(6) . . . . ?
C34 C35 C36 C37 -170.7(4) . . . . ?
C19 C13 C36 C35 -10.9(5) . . . . ?
C12 C13 C36 C35 173.6(4) . . . . ?
C19 C13 C36 C37 162.0(4) . . . . ?
C12 C13 C36 C37 -13.5(6) . . . . ?
C14 C19 C38 C39 -171.2(4) . . . . ?
C13 C19 C38 C39 2.1(6) . . . . ?
C19 C38 C39 C40 -9.5(6) . . . . ?
C70 C12 C40 C43 16.6(6) . . . . ?
C13 C12 C40 C43 -162.3(4) . . . . ?
C70 C12 C40 C39 -163.7(4) . . . . ?
C13 C12 C40 C39 17.4(5) . . . . ?
C38 C39 C40 C43 179.1(4) . . . . ?
C38 C39 C40 C12 -0.6(6) . . . . ?
C70 C41 C42 C43 2.3(6) . . . . ?
C44 C41 C42 C43 -178.4(4) . . . . ?
C41 C42 C43 C40 -10.5(6) . . . . ?
C12 C40 C43 C42 0.8(6) . . . . ?
C39 C40 C43 C42 -178.9(4) . . . . ?
C70 C41 C44 C45 -1.1(6) . . . . ?
C42 C41 C44 C45 179.6(4) . . . . ?
C41 C44 C45 C10 -8.7(6) . . . . ?
C9 C10 C45 C44 -171.6(4) . . . . ?
C11 C10 C45 C44 1.5(6) . . . . ?
C6 C5 C46 C47 0.7(7) . . . . ?
N1 C5 C46 C47 -176.8(4) . . . . ?
C5 C46 C47 C8 0.1(7) . . . . ?
C7 C8 C47 C46 -0.7(6) . . . . ?
C9 C8 C47 C46 -177.4(4) . . . . ?
C2 C1 C48 C49 -1.1(8) . . . . ?
C1 C48 C49 C4 0.2(7) . . . . ?
C3 C4 C49 C48 1.3(7) . . . . ?
N1 C4 C49 C48 178.3(4) . . . . ?
C5 N1 C50 C51 -25.4(6) . . . . ?
C4 N1 C50 C51 152.8(4) . . . . ?
C5 N1 C50 C55 156.7(4) . . . . ?
C4 N1 C50 C55 -25.1(6) . . . . ?
C55 C50 C51 C52 -1.9(7) . . . . ?
N1 C50 C51 C52 -179.8(4) . . . . ?
C50 C51 C52 C53 2.8(8) . . . . ?
C51 C52 C53 C54 -2.1(9) . . . . ?
C52 C53 C54 C55 0.6(9) . . . . ?
C53 C54 C55 C50 0.3(8) . . . . ?
C51 C50 C55 C54 0.4(7) . . . . ?
N1 C50 C55 C54 178.3(4) . . . . ?
C10 C9 C56 C57 -5.0(6) . . . . ?
C8 C9 C56 C57 170.6(4) . . . . ?
C9 C56 C57 C58 5.4(6) . . . . ?
C56 C57 C58 C11 3.5(6) . . . . ?
C56 C57 C58 C59 -170.6(4) . . . . ?
C10 C11 C58 C57 -12.4(5) . . . . ?
C70 C11 C58 C57 172.8(4) . . . . ?
C10 C11 C58 C59 161.3(4) . . . . ?
C70 C11 C58 C59 -13.5(6) . . . . ?
C16 C15 C60 C61 -3.3(6) . . . . ?
C14 C15 C60 C61 177.7(4) . . . . ?
C15 C60 C61 C18 -0.2(6) . . . . ?
C17 C18 C61 C60 3.0(6) . . . . ?
B1 C18 C61 C60 -172.1(4) . . . . ?
C28 C29 C62 C64 -1.5(7) . . . . ?
B1 C29 C62 C64 176.8(4) . . . . ?
C28 C29 C62 C63 177.9(5) . . . . ?
B1 C29 C62 C63 -3.8(7) . . . . ?
C27 C26 C64 C62 -0.5(7) . . . . ?
C25 C26 C64 C62 179.5(5) . . . . ?
C29 C62 C64 C26 0.9(7) . . . . ?
C63 C62 C64 C26 -178.5(5) . . . . ?
C42 C41 C70 C12 15.1(6) . . . . ?
C44 C41 C70 C12 -164.2(4) . . . . ?
C42 C41 C70 C11 -163.5(4) . . . . ?
C44 C41 C70 C11 17.2(6) . . . . ?
C40 C12 C70 C41 -24.1(5) . . . . ?
C13 C12 C70 C41 154.7(4) . . . . ?
C40 C12 C70 C11 154.4(4) . . . . ?
C13 C12 C70 C11 -26.8(6) . . . . ?
C10 C11 C70 C41 -23.8(5) . . . . ?
C58 C11 C70 C41 150.9(4) . . . . ?
C10 C11 C70 C12 157.7(4) . . . . ?
C58 C11 C70 C12 -27.5(6) . . . . ?
C61 C18 B1 C20 -16.9(6) . . . . ?
C17 C18 B1 C20 168.3(4) . . . . ?
C61 C18 B1 C29 160.0(4) . . . . ?
C17 C18 B1 C29 -14.8(6) . . . . ?
C30 C20 B1 C18 121.8(5) . . . . ?
C21 C20 B1 C18 -56.7(6) . . . . ?
C30 C20 B1 C29 -55.1(6) . . . . ?
C21 C20 B1 C29 126.4(5) . . . . ?
C62 C29 B1 C18 124.5(5) . . . . ?
C28 C29 B1 C18 -57.2(6) . . . . ?
C62 C29 B1 C20 -58.6(6) . . . . ?
C28 C29 B1 C20 119.7(5) . . . . ?
