#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:11:19 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/63/4036350.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_4036350
loop_
_publ_author_name
'Wang, Xinyang'
'Zhang, Fan'
'Gao, Jianhua'
'Fu, Yubin'
'Zhao, Wuxue'
'Tang, Ruizhi'
'Zhang, Wanzheng'
'Zhuang, Xiaodong'
'Feng, Xinliang'
_publ_section_title
;
 Synthesis and Properties of C(2h)-Symmetric BN-Heteroacenes Tailored
 through Aromatic Central Cores.
;
_journal_issue                   20
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10127
_journal_page_last               10133
_journal_paper_doi               10.1021/acs.joc.5b01718
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C30 H22 B2 N2'
_chemical_formula_weight         432.11
_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   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                104.480(3)
_cell_angle_beta                 106.810(3)
_cell_angle_gamma                90.286(3)
_cell_formula_units_Z            4
_cell_length_a                   10.2963(9)
_cell_length_b                   13.5576(12)
_cell_length_c                   17.0707(14)
_cell_measurement_temperature    173(2)
_cell_volume                     2201.0(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10492
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         27.963
_diffrn_reflns_theta_min         1.291
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.690
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         10492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0728
_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)+(0.1044P)²+0.8317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.2156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6546
_reflns_number_total             10492
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo5b01718_si_002.cif
_cod_data_source_block           3a
_cod_database_code               4036350
_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   0.950
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2014-1
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
N1A N 0.8208(2) 0.17974(16) 0.10092(14) 0.0271(5) Uani 1 1 d . .
H1A H 0.8961 0.2181 0.1073 0.033 Uiso 1 1 d R U
B2A B 0.7168(3) 0.1602(2) 0.02284(18) 0.0236(6) Uani 1 1 d . .
C3A C 0.6036(3) 0.07575(18) 0.00969(15) 0.0226(5) Uani 1 1 d . .
C4A C 0.6122(2) 0.02502(18) 0.07478(15) 0.0215(5) Uani 1 1 d . .
C5A C 0.7276(3) 0.05310(18) 0.15325(15) 0.0232(5) Uani 1 1 d . .
C6A C 0.7414(3) 0.0070(2) 0.22032(17) 0.0299(6) Uani 1 1 d . .
H6A H 0.6758 -0.0463 0.2140 0.036 Uiso 1 1 calc R U
C7A C 0.8471(3) 0.0368(2) 0.29487(17) 0.0319(6) Uani 1 1 d . .
H7A H 0.8533 0.0044 0.3390 0.038 Uiso 1 1 calc R U
C8A C 0.9446(3) 0.1146(2) 0.30535(18) 0.0330(6) Uani 1 1 d . .
H8A H 1.0167 0.1362 0.3569 0.040 Uiso 1 1 calc R U
C9A C 0.9354(3) 0.1597(2) 0.23999(17) 0.0301(6) Uani 1 1 d . .
H9A H 1.0027 0.2118 0.2464 0.036 Uiso 1 1 calc R U
C10A C 0.8282(3) 0.12971(18) 0.16464(16) 0.0248(5) Uani 1 1 d . .
C11A C 0.5086(3) -0.04879(19) 0.06277(15) 0.0236(5) Uani 1 1 d . .
H11A H 0.5148 -0.0824 0.1062 0.028 Uiso 1 1 calc R U
C12A C 0.7224(3) 0.22901(19) -0.03831(16) 0.0251(5) Uani 1 1 d . .
C13A C 0.7705(3) 0.3327(2) -0.00440(18) 0.0319(6) Uani 1 1 d . .
H13A H 0.7971 0.3603 0.0554 0.038 Uiso 1 1 calc R U
C14A C 0.7805(3) 0.3962(2) -0.0554(2) 0.0377(7) Uani 1 1 d . .
H14A H 0.8116 0.4663 -0.0305 0.045 Uiso 1 1 calc R U
C15A C 0.7448(3) 0.3568(2) -0.1424(2) 0.0374(7) Uani 1 1 d . .
H15A H 0.7530 0.3993 -0.1776 0.045 Uiso 1 1 calc R U
C16A C 0.6974(3) 0.2558(2) -0.17757(18) 0.0345(6) Uani 1 1 d . .
H16A H 0.6723 0.2287 -0.2374 0.041 Uiso 1 1 calc R U
C17A C 0.6857(3) 0.1927(2) -0.12652(17) 0.0305(6) Uani 1 1 d . .
H17A H 0.6519 0.1232 -0.1523 0.037 Uiso 1 1 calc R U
N1B N 0.7088(2) 0.32529(16) 0.38329(13) 0.0271(5) Uani 1 1 d . .
H1B H 0.7709 0.2801 0.3735 0.033 Uiso 1 1 d R U
B2B B 0.6887(3) 0.3408(2) 0.46365(18) 0.0235(6) Uani 1 1 d . .
C3B C 0.5914(3) 0.42420(18) 0.48390(15) 0.0232(5) Uani 1 1 d . .
C4B C 0.5330(2) 0.47882(18) 0.42283(15) 0.0213(5) Uani 1 1 d . .
C5B C 0.5638(3) 0.45525(19) 0.34128(15) 0.0237(5) Uani 1 1 d . .
C6B C 0.5081(3) 0.5057(2) 0.27789(17) 0.0332(6) Uani 1 1 d . .
H6B H 0.4531 0.5603 0.2893 0.040 Uiso 1 1 calc R U
C7B C 0.5307(3) 0.4782(2) 0.19962(19) 0.0379(7) Uani 1 1 d . .
H7B H 0.4896 0.5125 0.1576 0.045 Uiso 1 1 calc R U
C8B C 0.6134(3) 0.4007(2) 0.18290(18) 0.0348(7) Uani 1 1 d . .
H8B H 0.6290 0.3814 0.1291 0.042 Uiso 1 1 calc R U
C9B C 0.6732(3) 0.3515(2) 0.24379(17) 0.0313(6) Uani 1 1 d . .
H9B H 0.7312 0.2991 0.2323 0.038 Uiso 1 1 calc R U
C10B C 0.6489(3) 0.37832(19) 0.32321(16) 0.0245(5) Uani 1 1 d . .
C11B C 0.4441(3) 0.55282(18) 0.44077(16) 0.0233(5) Uani 1 1 d . .
H11B H 0.4059 0.5892 0.3998 0.028 Uiso 1 1 calc R U
C12B C 0.7568(3) 0.26860(19) 0.52061(16) 0.0256(5) Uani 1 1 d . .
C13B C 0.7688(3) 0.1658(2) 0.48321(18) 0.0331(6) Uani 1 1 d . .
H13B H 0.7355 0.1410 0.4232 0.040 Uiso 1 1 calc R U
C14B C 0.8274(3) 0.0988(2) 0.5303(2) 0.0386(7) Uani 1 1 d . .
H14B H 0.8321 0.0293 0.5028 0.046 Uiso 1 1 calc R U
C15B C 0.8787(3) 0.1338(2) 0.6173(2) 0.0385(7) Uani 1 1 d . .
H15B H 0.9191 0.0885 0.6500 0.046 Uiso 1 1 calc R U
C16B C 0.8711(3) 0.2348(2) 0.65667(19) 0.0374(7) Uani 1 1 d . .
H16B H 0.9077 0.2591 0.7165 0.045 Uiso 1 1 calc R U
C17B C 0.8107(3) 0.3011(2) 0.60954(17) 0.0316(6) Uani 1 1 d . .
H17B H 0.8054 0.3701 0.6379 0.038 Uiso 1 1 calc R U
N1C N 0.2261(2) 0.32537(16) 0.39907(14) 0.0282(5) Uani 1 1 d . .
H1C H 0.2832 0.2805 0.3863 0.034 Uiso 1 1 d R U
B2C B 0.1930(3) 0.3404(2) 0.4756(2) 0.0264(6) Uani 1 1 d . .
C3C C 0.0925(3) 0.42365(18) 0.48909(16) 0.0247(5) Uani 1 1 d . .
C4C C 0.0271(3) 0.46617(19) 0.42118(16) 0.0245(5) Uani 1 1 d . .
C5C C 0.0617(3) 0.43586(18) 0.34075(16) 0.0248(5) Uani 1 1 d . .
C6C C -0.0028(3) 0.4704(2) 0.26913(17) 0.0293(6) Uani 1 1 d . .
H6C H -0.0769 0.5115 0.2705 0.035 Uiso 1 1 calc R U
C7C C 0.0379(3) 0.4465(2) 0.19687(17) 0.0323(6) Uani 1 1 d . .
H7C H -0.0087 0.4707 0.1495 0.039 Uiso 1 1 calc R U
C8C C 0.1465(3) 0.3872(2) 0.19297(17) 0.0335(6) Uani 1 1 d . .
H8C H 0.1761 0.3721 0.1438 0.040 Uiso 1 1 calc R U
C9C C 0.2109(3) 0.3505(2) 0.26162(17) 0.0307(6) Uani 1 1 d . .
H9C H 0.2857 0.3102 0.2596 0.037 Uiso 1 1 calc R U
C10C C 0.1676(3) 0.37176(19) 0.33406(16) 0.0262(5) Uani 1 1 d . .
C11C C -0.0639(3) 0.54003(19) 0.43382(16) 0.0252(5) Uani 1 1 d . .
H11C H -0.1088 0.5671 0.3878 0.030 Uiso 1 1 calc R U
C12C C 0.2592(3) 0.27161(19) 0.53656(17) 0.0268(6) Uani 1 1 d . .
C13C C 0.3831(3) 0.2307(2) 0.53541(18) 0.0303(6) Uani 1 1 d . .
H13C H 0.4274 0.2449 0.4973 0.036 Uiso 1 1 calc R U
C14C C 0.4435(3) 0.1700(2) 0.58819(19) 0.0367(7) Uani 1 1 d . .
H14C H 0.5275 0.1428 0.5856 0.044 Uiso 1 1 calc R U
C15C C 0.3806(3) 0.1491(2) 0.6449(2) 0.0427(8) Uani 1 1 d . .
H15C H 0.4225 0.1093 0.6824 0.051 Uiso 1 1 calc R U
C16C C 0.2566(3) 0.1869(2) 0.6462(2) 0.0432(8) Uani 1 1 d . .
H16C H 0.2126 0.1723 0.6843 0.052 Uiso 1 1 calc R U
C17C C 0.1961(3) 0.2457(2) 0.59218(19) 0.0353(7) Uani 1 1 d . .
H17C H 0.1096 0.2693 0.5928 0.042 Uiso 1 1 calc R U
N1D N 0.3273(2) 0.17015(16) 0.11151(14) 0.0271(5) Uani 1 1 d . .
H1D H 0.4006 0.2219 0.1225 0.032 Uiso 1 1 d R U
B2D B 0.2222(3) 0.1606(2) 0.03517(19) 0.0262(6) Uani 1 1 d . .
C3D C 0.1047(3) 0.07732(18) 0.01620(16) 0.0239(5) Uani 1 1 d . .
C4D C 0.1009(3) 0.02855(18) 0.08045(15) 0.0237(5) Uani 1 1 d . .
C5D C 0.2083(3) 0.05526(19) 0.16208(16) 0.0249(5) Uani 1 1 d . .
C6D C 0.2056(3) 0.0165(2) 0.23100(17) 0.0302(6) Uani 1 1 d . .
H6D H 0.1283 -0.0262 0.2255 0.036 Uiso 1 1 calc R U
C7D C 0.3095(3) 0.0380(2) 0.30553(17) 0.0341(6) Uani 1 1 d . .
H7D H 0.3031 0.0115 0.3509 0.041 Uiso 1 1 calc R U
C8D C 0.4243(3) 0.0987(2) 0.31421(18) 0.0343(6) Uani 1 1 d . .
H8D H 0.4978 0.1127 0.3652 0.041 Uiso 1 1 calc R U
C9D C 0.4317(3) 0.1390(2) 0.24872(17) 0.0312(6) Uani 1 1 d . .
H9D H 0.5110 0.1798 0.2548 0.037 Uiso 1 1 calc R U
C10D C 0.3239(3) 0.12032(19) 0.17384(16) 0.0262(5) Uani 1 1 d . .
C11D C -0.0047(3) -0.04698(19) 0.06206(16) 0.0249(5) Uani 1 1 d . .
H11D H -0.0083 -0.0791 0.1050 0.030 Uiso 1 1 calc R U
C12D C 0.2310(3) 0.23453(19) -0.02127(16) 0.0261(5) Uani 1 1 d . .
C13D C 0.3544(3) 0.2686(2) -0.02793(18) 0.0319(6) Uani 1 1 d . .
H13D H 0.4363 0.2472 0.0035 0.038 Uiso 1 1 calc R U
C14D C 0.3625(3) 0.3326(2) -0.0786(2) 0.0416(7) Uani 1 1 d . .
H14D H 0.4484 0.3529 -0.0825 0.050 Uiso 1 1 calc R U
C15D C 0.2456(3) 0.3664(2) -0.1232(2) 0.0432(8) Uani 1 1 d . .
H15D H 0.2501 0.4097 -0.1585 0.052 Uiso 1 1 calc R U
C16D C 0.1220(3) 0.3372(2) -0.1166(2) 0.0412(7) Uani 1 1 d . .
H16D H 0.0413 0.3617 -0.1464 0.049 Uiso 1 1 calc R U
C17D C 0.1143(3) 0.2721(2) -0.06646(18) 0.0336(6) Uani 1 1 d . .
H17D H 0.0279 0.2526 -0.0628 0.040 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C10A N1A B2A 125.3(2) . .
C10A N1A H1A 115.5 . .
B2A N1A H1A 118.2 . .
N1A B2A C3A 115.0(2) . .
N1A B2A C12A 117.6(2) . .
C3A B2A C12A 127.4(2) . .
C11A C3A C4A 118.1(2) 2_655 .
C11A C3A B2A 122.5(2) 2_655 .
C4A C3A B2A 119.4(2) . .
C11A C4A C3A 118.6(2) . .
C11A C4A C5A 121.6(2) . .
C3A C4A C5A 119.7(2) . .
C10A C5A C6A 117.0(2) . .
C10A C5A C4A 120.4(2) . .
C6A C5A C4A 122.6(2) . .
C7A C6A C5A 122.0(2) . .
C7A C6A H6A 119.0 . .
C5A C6A H6A 119.0 . .
C6A C7A C8A 119.9(3) . .
C6A C7A H7A 120.0 . .
C8A C7A H7A 120.0 . .
C9A C8A C7A 119.3(3) . .
C9A C8A H8A 120.3 . .
C7A C8A H8A 120.3 . .
C8A C9A C10A 120.7(2) . .
C8A C9A H9A 119.6 . .
C10A C9A H9A 119.6 . .
C9A C10A C5A 121.0(2) . .
C9A C10A N1A 118.7(2) . .
C5A C10A N1A 120.3(2) . .
C4A C11A C3A 123.3(2) . 2_655
C4A C11A H11A 118.4 . .
C3A C11A H11A 118.4 2_655 .
C17A C12A C13A 116.3(2) . .
C17A C12A B2A 123.8(2) . .
C13A C12A B2A 119.9(2) . .
C14A C13A C12A 122.2(3) . .
C14A C13A H13A 118.9 . .
C12A C13A H13A 118.9 . .
C15A C14A C13A 119.7(3) . .
C15A C14A H14A 120.2 . .
C13A C14A H14A 120.2 . .
C16A C15A C14A 119.5(3) . .
C16A C15A H15A 120.2 . .
C14A C15A H15A 120.2 . .
C15A C16A C17A 120.7(3) . .
C15A C16A H16A 119.7 . .
C17A C16A H16A 119.7 . .
C16A C17A C12A 121.6(3) . .
C16A C17A H17A 119.2 . .
C12A C17A H17A 119.2 . .
C10B N1B B2B 125.2(2) . .
C10B N1B H1B 120.0 . .
B2B N1B H1B 114.7 . .
N1B B2B C3B 115.2(2) . .
N1B B2B C12B 118.1(2) . .
C3B B2B C12B 126.6(2) . .
C11B C3B C4B 117.9(2) 2_666 .
C11B C3B B2B 123.0(2) 2_666 .
C4B C3B B2B 119.1(2) . .
C11B C4B C3B 119.0(2) . .
C11B C4B C5B 121.0(2) . .
C3B C4B C5B 120.0(2) . .
C10B C5B C6B 117.0(2) . .
C10B C5B C4B 120.2(2) . .
C6B C5B C4B 122.7(2) . .
C7B C6B C5B 122.1(3) . .
C7B C6B H6B 118.9 . .
C5B C6B H6B 118.9 . .
C6B C7B C8B 119.6(3) . .
C6B C7B H7B 120.2 . .
C8B C7B H7B 120.2 . .
C9B C8B C7B 120.2(3) . .
C9B C8B H8B 119.9 . .
C7B C8B H8B 119.9 . .
C8B C9B C10B 120.4(2) . .
C8B C9B H9B 119.8 . .
C10B C9B H9B 119.8 . .
C5B C10B N1B 120.3(2) . .
C5B C10B C9B 120.6(2) . .
N1B C10B C9B 119.0(2) . .
C4B C11B C3B 123.2(2) . 2_666
C4B C11B H11B 118.4 . .
C3B C11B H11B 118.4 2_666 .
C13B C12B C17B 115.9(2) . .
C13B C12B B2B 120.2(2) . .
C17B C12B B2B 123.9(2) . .
C14B C13B C12B 122.6(3) . .
C14B C13B H13B 118.7 . .
C12B C13B H13B 118.7 . .
C15B C14B C13B 119.6(3) . .
C15B C14B H14B 120.2 . .
C13B C14B H14B 120.2 . .
C14B C15B C16B 119.8(3) . .
C14B C15B H15B 120.1 . .
C16B C15B H15B 120.1 . .
C15B C16B C17B 120.5(3) . .
C15B C16B H16B 119.8 . .
C17B C16B H16B 119.8 . .
C16B C17B C12B 121.6(3) . .
C16B C17B H17B 119.2 . .
C12B C17B H17B 119.2 . .
C10C N1C B2C 125.5(2) . .
C10C N1C H1C 113.1 . .
B2C N1C H1C 121.2 . .
N1C B2C C3C 114.8(2) . .
N1C B2C C12C 117.6(2) . .
C3C B2C C12C 127.6(2) . .
C11C C3C C4C 117.9(2) 2_566 .
C11C C3C B2C 122.8(2) 2_566 .
C4C C3C B2C 119.3(2) . .
C11C C4C C3C 118.7(2) . .
C11C C4C C5C 121.4(2) . .
C3C C4C C5C 119.8(2) . .
C6C C5C C10C 116.5(2) . .
C6C C5C C4C 123.5(2) . .
C10C C5C C4C 120.0(2) . .
C7C C6C C5C 122.2(3) . .
C7C C6C H6C 118.9 . .
C5C C6C H6C 118.9 . .
C6C C7C C8C 120.4(3) . .
C6C C7C H7C 119.8 . .
C8C C7C H7C 119.8 . .
C9C C8C C7C 119.0(3) . .
C9C C8C H8C 120.5 . .
C7C C8C H8C 120.5 . .
C8C C9C C10C 120.9(3) . .
C8C C9C H9C 119.6 . .
C10C C9C H9C 119.6 . .
C9C C10C N1C 119.5(2) . .
C9C C10C C5C 120.8(2) . .
N1C C10C C5C 119.7(2) . .
C4C C11C C3C 123.4(2) . 2_566
C4C C11C H11C 118.3 . .
C3C C11C H11C 118.3 2_566 .
C13C C12C C17C 116.6(2) . .
C13C C12C B2C 120.9(2) . .
C17C C12C B2C 122.6(2) . .
C14C C13C C12C 122.1(3) . .
C14C C13C H13C 118.9 . .
C12C C13C H13C 118.9 . .
C13C C14C C15C 119.7(3) . .
C13C C14C H14C 120.1 . .
C15C C14C H14C 120.1 . .
C16C C15C C14C 119.4(3) . .
C16C C15C H15C 120.3 . .
C14C C15C H15C 120.3 . .
C15C C16C C17C 120.4(3) . .
C15C C16C H16C 119.8 . .
C17C C16C H16C 119.8 . .
C16C C17C C12C 121.8(3) . .
C16C C17C H17C 119.1 . .
C12C C17C H17C 119.1 . .
C10D N1D B2D 124.9(2) . .
C10D N1D H1D 120.0 . .
B2D N1D H1D 114.7 . .
N1D B2D C3D 115.3(2) . .
N1D B2D C12D 118.6(2) . .
C3D B2D C12D 126.1(2) . .
C11D C3D C4D 118.7(2) 2 .
C11D C3D B2D 122.4(2) 2 .
C4D C3D B2D 118.9(2) . .
C11D C4D C3D 118.2(2) . .
C11D C4D C5D 121.7(2) . .
C3D C4D C5D 120.0(2) . .
C6D C5D C10D 116.6(2) . .
C6D C5D C4D 123.2(2) . .
C10D C5D C4D 120.1(2) . .
C7D C6D C5D 122.8(3) . .
C7D C6D H6D 118.6 . .
C5D C6D H6D 118.6 . .
C6D C7D C8D 119.4(3) . .
C6D C7D H7D 120.3 . .
C8D C7D H7D 120.3 . .
C9D C8D C7D 120.0(3) . .
C9D C8D H8D 120.0 . .
C7D C8D H8D 120.0 . .
C8D C9D C10D 120.7(3) . .
C8D C9D H9D 119.6 . .
C10D C9D H9D 119.6 . .
C9D C10D N1D 119.9(2) . .
C9D C10D C5D 120.3(2) . .
N1D C10D C5D 119.7(2) . .
C3D C11D C4D 123.1(2) 2 .
C3D C11D H11D 118.4 2 .
C4D C11D H11D 118.4 . .
C13D C12D C17D 116.0(2) . .
C13D C12D B2D 122.5(2) . .
C17D C12D B2D 121.5(2) . .
C14D C13D C12D 122.7(3) . .
C14D C13D H13D 118.7 . .
C12D C13D H13D 118.7 . .
C15D C14D C13D 119.6(3) . .
C15D C14D H14D 120.2 . .
C13D C14D H14D 120.2 . .
C16D C15D C14D 119.7(3) . .
C16D C15D H15D 120.2 . .
C14D C15D H15D 120.2 . .
C15D C16D C17D 120.5(3) . .
C15D C16D H16D 119.8 . .
C17D C16D H16D 119.8 . .
C16D C17D C12D 121.5(3) . .
C16D C17D H17D 119.2 . .
C12D C17D H17D 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1A C10A 1.404(3) .
N1A B2A 1.410(4) .
N1A H1A 0.8957 .
B2A C3A 1.558(4) .
B2A C12A 1.576(4) .
C3A C11A 1.394(4) 2_655
C3A C4A 1.429(3) .
C4A C11A 1.393(3) .
C4A C5A 1.474(3) .
C5A C10A 1.400(3) .
C5A C6A 1.409(3) .
C6A C7A 1.380(4) .
C6A H6A 0.9500 .
C7A C8A 1.394(4) .
C7A H7A 0.9500 .
C8A C9A 1.382(4) .
C8A H8A 0.9500 .
C9A C10A 1.397(4) .
C9A H9A 0.9500 .
C11A C3A 1.394(4) 2_655
C11A H11A 0.9500 .
C12A C17A 1.397(4) .
C12A C13A 1.405(4) .
C13A C14A 1.391(4) .
C13A H13A 0.9500 .
C14A C15A 1.382(4) .
C14A H14A 0.9500 .
C15A C16A 1.374(4) .
C15A H15A 0.9500 .
C16A C17A 1.392(4) .
C16A H16A 0.9500 .
C17A H17A 0.9500 .
N1B C10B 1.399(3) .
N1B B2B 1.410(4) .
N1B H1B 0.9099 .
B2B C3B 1.555(4) .
B2B C12B 1.576(4) .
C3B C11B 1.399(3) 2_666
C3B C4B 1.423(3) .
C4B C11B 1.399(3) .
C4B C5B 1.475(3) .
C5B C10B 1.398(3) .
C5B C6B 1.408(4) .
C6B C7B 1.382(4) .
C6B H6B 0.9500 .
C7B C8B 1.383(4) .
C7B H7B 0.9500 .
C8B C9B 1.373(4) .
C8B H8B 0.9500 .
C9B C10B 1.408(3) .
C9B H9B 0.9500 .
C11B C3B 1.399(3) 2_666
C11B H11B 0.9500 .
C12B C13B 1.403(4) .
C12B C17B 1.408(4) .
C13B C14B 1.387(4) .
C13B H13B 0.9500 .
C14B C15B 1.378(4) .
C14B H14B 0.9500 .
C15B C16B 1.381(4) .
C15B H15B 0.9500 .
C16B C17B 1.385(4) .
C16B H16B 0.9500 .
C17B H17B 0.9500 .
N1C C10C 1.399(3) .
N1C B2C 1.410(4) .
N1C H1C 0.8796 .
B2C C3C 1.556(4) .
B2C C12C 1.580(4) .
C3C C11C 1.401(4) 2_566
C3C C4C 1.420(3) .
C4C C11C 1.394(3) .
C4C C5C 1.478(4) .
C5C C6C 1.405(4) .
C5C C10C 1.410(4) .
C6C C7C 1.379(4) .
C6C H6C 0.9500 .
C7C C8C 1.388(4) .
C7C H7C 0.9500 .
C8C C9C 1.381(4) .
C8C H8C 0.9500 .
C9C C10C 1.398(4) .
C9C H9C 0.9500 .
C11C C3C 1.401(4) 2_566
C11C H11C 0.9500 .
C12C C13C 1.397(4) .
C12C C17C 1.402(4) .
C13C C14C 1.389(4) .
C13C H13C 0.9500 .
C14C C15C 1.391(4) .
C14C H14C 0.9500 .
C15C C16C 1.381(4) .
C15C H15C 0.9500 .
C16C C17C 1.384(4) .
C16C H16C 0.9500 .
C17C H17C 0.9500 .
N1D C10D 1.404(3) .
N1D B2D 1.409(4) .
N1D H1D 0.9710 .
B2D C3D 1.555(4) .
B2D C12D 1.573(4) .
C3D C11D 1.393(4) 2
C3D C4D 1.425(3) .
C4D C11D 1.400(3) .
C4D C5D 1.466(4) .
C5D C6D 1.410(4) .
C5D C10D 1.414(4) .
C6D C7D 1.369(4) .
C6D H6D 0.9500 .
C7D C8D 1.387(4) .
C7D H7D 0.9500 .
C8D C9D 1.381(4) .
C8D H8D 0.9500 .
C9D C10D 1.394(4) .
C9D H9D 0.9500 .
C11D C3D 1.393(4) 2
C11D H11D 0.9500 .
C12D C13D 1.395(4) .
C12D C17D 1.402(4) .
C13D C14D 1.387(4) .
C13D H13D 0.9500 .
C14D C15D 1.375(4) .
C14D H14D 0.9500 .
C15D C16D 1.374(4) .
C15D H15D 0.9500 .
C16D C17D 1.390(4) .
C16D H16D 0.9500 .
C17D H17D 0.9500 .
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_4
C10A N1A B2A C3A 0.1(4) . .
C10A N1A B2A C12A 176.6(2) . .
N1A B2A C3A C11A 178.2(2) . 2_655
C12A B2A C3A C11A 2.1(4) . 2_655
N1A B2A C3A C4A -0.3(3) . .
C12A B2A C3A C4A -176.4(2) . .
C11A C3A C4A C11A 0.1(4) 2_655 .
B2A C3A C4A C11A 178.7(2) . .
C11A C3A C4A C5A -178.5(2) 2_655 .
B2A C3A C4A C5A 0.0(3) . .
C11A C4A C5A C10A -178.1(2) . .
C3A C4A C5A C10A 0.5(3) . .
C11A C4A C5A C6A 0.6(4) . .
C3A C4A C5A C6A 179.2(2) . .
C10A C5A C6A C7A 1.4(4) . .
C4A C5A C6A C7A -177.4(2) . .
C5A C6A C7A C8A -0.3(4) . .
C6A C7A C8A C9A -1.1(4) . .
C7A C8A C9A C10A 1.3(4) . .
C8A C9A C10A C5A -0.1(4) . .
C8A C9A C10A N1A 178.2(2) . .
C6A C5A C10A C9A -1.2(4) . .
C4A C5A C10A C9A 177.6(2) . .
C6A C5A C10A N1A -179.5(2) . .
C4A C5A C10A N1A -0.7(4) . .
B2A N1A C10A C9A -178.0(2) . .
B2A N1A C10A C5A 0.4(4) . .
C3A C4A C11A C3A -0.1(4) . 2_655
C5A C4A C11A C3A 178.5(2) . 2_655
N1A B2A C12A C17A 142.9(3) . .
C3A B2A C12A C17A -41.1(4) . .
N1A B2A C12A C13A -35.1(3) . .
C3A B2A C12A C13A 140.9(3) . .
C17A C12A C13A C14A 0.4(4) . .
B2A C12A C13A C14A 178.5(3) . .
C12A C13A C14A C15A -1.3(4) . .
C13A C14A C15A C16A 1.3(4) . .
C14A C15A C16A C17A -0.4(4) . .
C15A C16A C17A C12A -0.6(4) . .
C13A C12A C17A C16A 0.5(4) . .
B2A C12A C17A C16A -177.5(3) . .
C10B N1B B2B C3B 0.0(4) . .
C10B N1B B2B C12B 175.9(2) . .
N1B B2B C3B C11B 177.6(2) . 2_666
C12B B2B C3B C11B 2.1(4) . 2_666
N1B B2B C3B C4B -1.1(3) . .
C12B B2B C3B C4B -176.5(2) . .
C11B C3B C4B C11B 0.4(4) 2_666 .
B2B C3B C4B C11B 179.1(2) . .
C11B C3B C4B C5B -178.1(2) 2_666 .
B2B C3B C4B C5B 0.6(3) . .
C11B C4B C5B C10B -177.5(2) . .
C3B C4B C5B C10B 0.9(4) . .
C11B C4B C5B C6B 0.8(4) . .
C3B C4B C5B C6B 179.3(2) . .
C10B C5B C6B C7B 2.7(4) . .
C4B C5B C6B C7B -175.6(3) . .
C5B C6B C7B C8B -1.7(5) . .
C6B C7B C8B C9B -0.2(5) . .
C7B C8B C9B C10B 1.1(4) . .
C6B C5B C10B N1B 179.6(2) . .
C4B C5B C10B N1B -2.0(4) . .
C6B C5B C10B C9B -1.8(4) . .
C4B C5B C10B C9B 176.6(2) . .
B2B N1B C10B C5B 1.5(4) . .
B2B N1B C10B C9B -177.1(2) . .
C8B C9B C10B C5B 0.0(4) . .
C8B C9B C10B N1B 178.6(2) . .
C3B C4B C11B C3B -0.4(4) . 2_666
C5B C4B C11B C3B 178.1(2) . 2_666
N1B B2B C12B C13B -34.7(4) . .
C3B B2B C12B C13B 140.6(3) . .
N1B B2B C12B C17B 144.2(3) . .
C3B B2B C12B C17B -40.5(4) . .
C17B C12B C13B C14B 1.3(4) . .
B2B C12B C13B C14B -179.8(3) . .
C12B C13B C14B C15B -1.2(5) . .
C13B C14B C15B C16B 0.1(4) . .
C14B C15B C16B C17B 0.9(4) . .
C15B C16B C17B C12B -0.8(4) . .
C13B C12B C17B C16B -0.2(4) . .
B2B C12B C17B C16B -179.2(3) . .
C10C N1C B2C C3C -5.9(4) . .
C10C N1C B2C C12C 173.4(2) . .
N1C B2C C3C C11C -170.1(2) . 2_566
C12C B2C C3C C11C 10.6(4) . 2_566
N1C B2C C3C C4C 9.2(3) . .
C12C B2C C3C C4C -170.0(2) . .
C11C C3C C4C C11C -1.2(4) 2_566 .
B2C C3C C4C C11C 179.4(2) . .
C11C C3C C4C C5C 175.5(2) 2_566 .
B2C C3C C4C C5C -3.9(3) . .
C11C C4C C5C C6C -6.5(4) . .
C3C C4C C5C C6C 176.8(2) . .
C11C C4C C5C C10C 171.2(2) . .
C3C C4C C5C C10C -5.4(4) . .
C10C C5C C6C C7C -2.4(4) . .
C4C C5C C6C C7C 175.4(2) . .
C5C C6C C7C C8C -0.6(4) . .
C6C C7C C8C C9C 1.6(4) . .
C7C C8C C9C C10C 0.4(4) . .
C8C C9C C10C N1C 173.8(2) . .
C8C C9C C10C C5C -3.5(4) . .
B2C N1C C10C C9C 179.5(3) . .
B2C N1C C10C C5C -3.2(4) . .
C6C C5C C10C C9C 4.4(4) . .
C4C C5C C10C C9C -173.6(2) . .
C6C C5C C10C N1C -172.9(2) . .
C4C C5C C10C N1C 9.2(4) . .
C3C C4C C11C C3C 1.3(4) . 2_566
C5C C4C C11C C3C -175.4(2) . 2_566
N1C B2C C12C C13C 26.2(4) . .
C3C B2C C12C C13C -154.6(3) . .
N1C B2C C12C C17C -151.8(3) . .
C3C B2C C12C C17C 27.4(4) . .
C17C C12C C13C C14C -1.9(4) . .
B2C C12C C13C C14C -180.0(3) . .
C12C C13C C14C C15C -0.5(4) . .
C13C C14C C15C C16C 1.8(5) . .
C14C C15C C16C C17C -0.7(5) . .
C15C C16C C17C C12C -1.9(5) . .
C13C C12C C17C C16C 3.1(4) . .
B2C C12C C17C C16C -178.9(3) . .
C10D N1D B2D C3D -8.3(4) . .
C10D N1D B2D C12D 170.3(2) . .
N1D B2D C3D C11D -169.6(2) . 2
C12D B2D C3D C11D 11.9(4) . 2
N1D B2D C3D C4D 8.9(3) . .
C12D B2D C3D C4D -169.6(2) . .
C11D C3D C4D C11D -0.8(4) 2 .
B2D C3D C4D C11D -179.3(2) . .
C11D C3D C4D C5D 177.1(2) 2 .
B2D C3D C4D C5D -1.5(3) . .
C11D C4D C5D C6D -7.6(4) . .
C3D C4D C5D C6D 174.7(2) . .
C11D C4D C5D C10D 170.4(2) . .
C3D C4D C5D C10D -7.4(4) . .
C10D C5D C6D C7D -1.3(4) . .
C4D C5D C6D C7D 176.7(3) . .
C5D C6D C7D C8D -1.2(4) . .
C6D C7D C8D C9D 1.5(4) . .
C7D C8D C9D C10D 0.8(4) . .
C8D C9D C10D N1D 173.5(2) . .
C8D C9D C10D C5D -3.4(4) . .
B2D N1D C10D C9D -177.3(2) . .
B2D N1D C10D C5D -0.3(4) . .
C6D C5D C10D C9D 3.6(4) . .
C4D C5D C10D C9D -174.5(2) . .
C6D C5D C10D N1D -173.4(2) . .
C4D C5D C10D N1D 8.6(4) . .
C3D C4D C11D C3D 0.8(4) . 2
C5D C4D C11D C3D -177.0(2) . 2
N1D B2D C12D C13D 34.5(4) . .
C3D B2D C12D C13D -147.1(3) . .
N1D B2D C12D C17D -143.9(3) . .
C3D B2D C12D C17D 34.5(4) . .
C17D C12D C13D C14D -2.5(4) . .
B2D C12D C13D C14D 179.0(3) . .
C12D C13D C14D C15D 1.4(5) . .
C13D C14D C15D C16D 0.6(5) . .
C14D C15D C16D C17D -1.4(5) . .
C15D C16D C17D C12D 0.2(5) . .
C13D C12D C17D C16D 1.7(4) . .
B2D C12D C17D C16D -179.8(3) . .
