#------------------------------------------------------------------------------
#$Date: 2024-10-06 08:58:08 +0200 (Sun 06 de Oct de 2024) $
#$Revision: 295178 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/24/1572409.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_1572409
loop_
_publ_author_name
'Huang, Tingting'
'Yuan, Li'
'Lu, Xueying'
'Qu, Yupei'
'Qu, Cheng'
'Xu, Yincai'
'Zheng, You-Xuan'
'Wang, Yue'
_publ_section_title
;
 Efficient circularly polarized multiple resonance thermally activated
 delayed fluorescence from B,N-embedded hetero[8]helicene enantiomers.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              15170
_journal_page_last               15177
_journal_paper_doi               10.1039/d4sc03854a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C70 H60 B N3'
_chemical_formula_sum            'C70 H60 B N3'
_chemical_formula_weight         954.02
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-03-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-06-07 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                104.893(2)
_cell_angle_beta                 90.229(2)
_cell_angle_gamma                96.128(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1226(7)
_cell_length_b                   15.8329(9)
_cell_length_c                   15.9866(9)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      27.189
_cell_measurement_theta_min      2.631
_cell_volume                     2703.7(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      295.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            113254
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.53
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9913
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         12428
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1070P)²+1.4090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2410
_reflns_number_gt                7397
_reflns_number_total             12428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4sc03854a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 1572409.cif.'
_cod_database_code               1572409
_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. Restrained distances
 C60-C55 \\sim C60A-C55 \\sim C61-C55 \\sim C61A-C55 \\sim C59-C55 \\sim
C59A-C55
 with sigma of 0.02
 C17-C16 \\sim C17-C22 \\sim C17-C18
 with sigma of 0.02
 C68-C58 \\sim C66A-C58 \\sim C69-C58 \\sim C67A-C58 \\sim C58-C70 \\sim
C58-C65A
 with sigma of 0.02
 C16-C22 \\sim C22-C18
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C70) = Uanis(C67A) = Uanis(C69) = Uanis(C66A) = Uanis(C68) = Uanis(C65A)
Uanis(C60A) = Uanis(C60) = Uanis(C59A) = Uanis(C59) = Uanis(C61A) = Uanis(C61)
Uanis(C62A) = Uanis(C63) = Uanis(C63A) = Uanis(C64) = Uanis(C64A) = Uanis(C62)
4. Others
 Sof(C59)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60)=Sof(H60D)=Sof(H60E)=Sof(H60F)=
 Sof(C61)=Sof(H61D)=Sof(H61E)=Sof(H61F)=1-FVAR(1)
 Sof(C59A)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60A)=Sof(H60A)=Sof(H60B)=
 Sof(H60C)=Sof(C61A)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(1)
 Sof(C62)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C63)=Sof(H63D)=Sof(H63E)=Sof(H63F)=
 Sof(C64)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(2)
 Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63A)=Sof(H63A)=Sof(H63B)=
 Sof(H63C)=Sof(C64A)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(2)
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=1-FVAR(3)
 Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C66A)=Sof(H66D)=Sof(H66E)=
 Sof(H66F)=Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C10(H10), C11(H11), C18(H18), C19(H19), C20(H20),
 C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C31(H31), C34(H34), C35(H35),
  C36(H36), C37(H37), C40(H40), C44(H44), C45(H45), C47(H47), C50(H50), C52(H52)
5.b Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C59A(H59A,H59B,
 H59C), C60A(H60A,H60B,H60C), C61A(H61A,H61B,H61C), C62A(H62A,H62B,H62C),
 C63A(H63A,H63B,H63C), C64A(H64A,H64B,H64C), C65A(H65D,H65E,H65F), C66A(H66D,
 H66E,H66F), C67A(H67D,H67E,H67F), C59(H59D,H59E,H59F), C60(H60D,H60E,H60F),
 C61(H61D,H61E,H61F), C62(H62D,H62E,H62F), C63(H63D,H63E,H63F), C64(H64D,H64E,
 H64F), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.03891(17) 0.24693(13) 0.13011(12) 0.0468(5) Uani 1 1 d . . .
N2 N -0.07306(18) 0.02710(14) -0.13812(12) 0.0503(5) Uani 1 1 d . . .
N3 N 0.0206(2) 0.56114(15) 0.17023(17) 0.0659(6) Uani 1 1 d . . .
C1 C -0.1266(2) 0.13354(16) 0.14293(15) 0.0479(5) Uani 1 1 d . . .
C2 C -0.2083(2) 0.11100(18) 0.20342(16) 0.0581(6) Uani 1 1 d . . .
H2 H -0.2651 0.0621 0.1841 0.070 Uiso 1 1 calc R . .
C3 C -0.2089(3) 0.15721(19) 0.28965(17) 0.0636(7) Uani 1 1 d . B .
C4 C -0.1213(3) 0.22922(19) 0.32001(16) 0.0632(7) Uani 1 1 d . . .
H4 H -0.1188 0.2603 0.3780 0.076 Uiso 1 1 calc R . .
C5 C -0.0382(2) 0.25447(17) 0.26434(15) 0.0520(6) Uani 1 1 d . . .
C6 C -0.0462(2) 0.20717(16) 0.17672(14) 0.0468(5) Uani 1 1 d . . .
C7 C 0.0620(2) 0.32280(17) 0.27348(15) 0.0519(6) Uani 1 1 d . . .
C8 C 0.1110(3) 0.38924(18) 0.34366(16) 0.0612(7) Uani 1 1 d . . .
H8 H 0.0755 0.3963 0.3972 0.073 Uiso 1 1 calc R . .
C9 C 0.2123(3) 0.44510(19) 0.33494(17) 0.0640(7) Uani 1 1 d . A .
C10 C 0.2660(3) 0.4290(2) 0.25442(17) 0.0634(7) Uani 1 1 d . . .
H10 H 0.3374 0.4630 0.2487 0.076 Uiso 1 1 calc R . .
C11 C 0.2180(2) 0.36475(19) 0.18279(16) 0.0575(6) Uani 1 1 d . . .
H11 H 0.2563 0.3557 0.1301 0.069 Uiso 1 1 calc R . .
C12 C 0.1116(2) 0.31427(16) 0.19130(14) 0.0477(5) Uani 1 1 d . . .
C13 C 0.0375(2) 0.22208(16) 0.03915(14) 0.0463(5) Uani 1 1 d . . .
C14 C 0.0937(2) 0.27781(18) -0.01016(15) 0.0518(6) Uani 1 1 d . . .
C15 C 0.1114(2) 0.37335(18) 0.01745(15) 0.0538(6) Uani 1 1 d . . .
C16 C 0.0380(2) 0.42542(18) 0.07782(16) 0.0548(6) Uani 1 1 d D . .
C17 C -0.0717(2) 0.42018(18) 0.12833(17) 0.0563(6) Uani 1 1 d D . .
C18 C -0.1670(2) 0.35549(19) 0.12729(19) 0.0610(7) Uani 1 1 d D . .
H18 H -0.1692 0.3005 0.0881 0.073 Uiso 1 1 calc R . .
C19 C -0.2589(3) 0.3741(2) 0.1856(2) 0.0773(9) Uani 1 1 d . . .
H19 H -0.3219 0.3305 0.1857 0.093 Uiso 1 1 calc R . .
C20 C -0.2591(3) 0.4558(2) 0.2435(3) 0.0865(10) Uani 1 1 d . . .
H20 H -0.3210 0.4655 0.2826 0.104 Uiso 1 1 calc R . .
C21 C -0.1689(3) 0.5232(2) 0.2442(2) 0.0792(9) Uani 1 1 d . . .
H21 H -0.1697 0.5785 0.2822 0.095 Uiso 1 1 calc R . .
C22 C -0.0777(2) 0.50498(18) 0.18638(19) 0.0612(7) Uani 1 1 d D . .
C23 C 0.0840(3) 0.64562(19) 0.1949(2) 0.0707(8) Uani 1 1 d . . .
C24 C 0.0618(4) 0.7176(2) 0.2594(3) 0.0930(11) Uani 1 1 d . . .
H24 H -0.0055 0.7162 0.2936 0.112 Uiso 1 1 calc R . .
C25 C 0.1439(4) 0.7927(3) 0.2717(4) 0.1233(17) Uani 1 1 d . . .
H25 H 0.1330 0.8418 0.3164 0.148 Uiso 1 1 calc R . .
C26 C 0.2406(5) 0.7957(3) 0.2194(4) 0.138(2) Uani 1 1 d . . .
H26 H 0.2924 0.8476 0.2278 0.165 Uiso 1 1 calc R . .
C27 C 0.2628(4) 0.7236(2) 0.1546(3) 0.1127(15) Uani 1 1 d . . .
H27 H 0.3293 0.7265 0.1199 0.135 Uiso 1 1 calc R . .
C28 C 0.1854(3) 0.6467(2) 0.1413(2) 0.0776(9) Uani 1 1 d . . .
C29 C 0.1854(3) 0.55883(19) 0.0833(2) 0.0648(7) Uani 1 1 d . . .
C30 C 0.0840(2) 0.51221(19) 0.10602(18) 0.0607(7) Uani 1 1 d . . .
C31 C 0.2476(3) 0.5096(2) 0.01685(19) 0.0681(8) Uani 1 1 d . . .
H31 H 0.3136 0.5364 -0.0058 0.082 Uiso 1 1 calc R . .
C32 C 0.2114(2) 0.41886(19) -0.01676(17) 0.0584(7) Uani 1 1 d . . .
C33 C 0.2736(2) 0.3687(2) -0.09061(17) 0.0607(7) Uani 1 1 d . . .
C34 C 0.3789(3) 0.4053(2) -0.12261(19) 0.0747(9) Uani 1 1 d . . .
H34 H 0.4128 0.4617 -0.0941 0.090 Uiso 1 1 calc R . .
C35 C 0.4326(3) 0.3599(3) -0.1948(2) 0.0881(11) Uani 1 1 d . . .
H35 H 0.5033 0.3851 -0.2137 0.106 Uiso 1 1 calc R . .
C36 C 0.3825(3) 0.2773(3) -0.2393(2) 0.0916(11) Uani 1 1 d . . .
H36 H 0.4173 0.2476 -0.2896 0.110 Uiso 1 1 calc R . .
C37 C 0.2809(3) 0.2387(3) -0.20928(18) 0.0827(10) Uani 1 1 d . . .
H37 H 0.2474 0.1829 -0.2399 0.099 Uiso 1 1 calc R . .
C38 C 0.2264(2) 0.2820(2) -0.13297(16) 0.0631(7) Uani 1 1 d . . .
C39 C 0.1309(2) 0.23476(19) -0.09335(15) 0.0556(6) Uani 1 1 d . . .
C40 C 0.0823(2) 0.14919(19) -0.13261(15) 0.0586(7) Uani 1 1 d . . .
H40 H 0.1091 0.1206 -0.1864 0.070 Uiso 1 1 calc R . .
C41 C -0.0053(2) 0.10581(17) -0.09305(14) 0.0491(6) Uani 1 1 d . . .
C42 C -0.0249(2) 0.13847(16) -0.00249(14) 0.0465(5) Uani 1 1 d . . .
C43 C -0.0840(2) -0.01541(17) -0.22810(15) 0.0531(6) Uani 1 1 d . . .
C44 C -0.0268(3) 0.0024(2) -0.29993(17) 0.0730(8) Uani 1 1 d . . .
H44 H 0.0342 0.0488 -0.2934 0.088 Uiso 1 1 calc R . .
C45 C -0.0627(3) -0.0505(2) -0.38110(18) 0.0792(9) Uani 1 1 d . . .
H45 H -0.0239 -0.0381 -0.4287 0.095 Uiso 1 1 calc R . .
C46 C -0.1528(3) -0.1206(2) -0.39599(17) 0.0683(8) Uani 1 1 d . C .
C47 C -0.2078(3) -0.13903(19) -0.32414(16) 0.0623(7) Uani 1 1 d . . .
H47 H -0.2673 -0.1865 -0.3312 0.075 Uiso 1 1 calc R . .
C48 C -0.1746(2) -0.08681(17) -0.24140(15) 0.0540(6) Uani 1 1 d . . .
C49 C -0.2226(2) -0.08866(16) -0.15774(15) 0.0512(6) Uani 1 1 d . . .
C50 C -0.3174(2) -0.13874(17) -0.13117(17) 0.0559(6) Uani 1 1 d . . .
H50 H -0.3605 -0.1854 -0.1712 0.067 Uiso 1 1 calc R . .
C51 C -0.3483(2) -0.11901(16) -0.04377(17) 0.0544(6) Uani 1 1 d . . .
C52 C -0.2790(2) -0.05029(16) 0.01404(16) 0.0534(6) Uani 1 1 d . . .
H52 H -0.2971 -0.0395 0.0723 0.064 Uiso 1 1 calc R . .
C53 C -0.1836(2) 0.00414(16) -0.00920(14) 0.0474(5) Uani 1 1 d . . .
C54 C -0.1594(2) -0.01829(16) -0.09739(15) 0.0477(5) Uani 1 1 d . . .
C55 C 0.2601(3) 0.5231(2) 0.4093(2) 0.0816(9) Uani 1 1 d D . .
C56 C -0.3057(4) 0.1332(2) 0.3499(2) 0.0895(11) Uani 1 1 d . . .
C57 C -0.4619(3) -0.16709(18) -0.01639(19) 0.0657(7) Uani 1 1 d . . .
C58 C -0.1917(4) -0.1741(3) -0.48714(19) 0.0891(11) Uani 1 1 d D . .
C65 C -0.4542(3) -0.26607(19) -0.0377(2) 0.0764(8) Uani 1 1 d . . .
H65A H -0.4511 -0.2890 -0.0993 0.115 Uiso 1 1 calc R . .
H65B H -0.5242 -0.2943 -0.0168 0.115 Uiso 1 1 calc R . .
H65C H -0.3826 -0.2771 -0.0104 0.115 Uiso 1 1 calc R . .
C66 C -0.5712(3) -0.1506(2) -0.0658(3) 0.0974(12) Uani 1 1 d . . .
H66A H -0.5763 -0.0885 -0.0537 0.146 Uiso 1 1 calc R . .
H66B H -0.6436 -0.1790 -0.0479 0.146 Uiso 1 1 calc R . .
H66C H -0.5624 -0.1741 -0.1268 0.146 Uiso 1 1 calc R . .
C67 C -0.4815(4) -0.1330(3) 0.0811(3) 0.1230(18) Uani 1 1 d . . .
H67A H -0.4116 -0.1398 0.1131 0.184 Uiso 1 1 calc R . .
H67B H -0.5513 -0.1659 0.0968 0.184 Uiso 1 1 calc R . .
H67C H -0.4938 -0.0719 0.0941 0.184 Uiso 1 1 calc R . .
B1 B -0.1133(2) 0.08872(19) 0.04623(17) 0.0471(6) Uani 1 1 d . . .
C59A C 0.2805(11) 0.4975(6) 0.4915(5) 0.1324(17) Uani 0.521(4) 1 d PD A 1
H59A H 0.2088 0.4642 0.5041 0.199 Uiso 0.521(4) 1 calc PR A 1
H59B H 0.2991 0.5495 0.5381 0.199 Uiso 0.521(4) 1 calc PR A 1
H59C H 0.3469 0.4625 0.4852 0.199 Uiso 0.521(4) 1 calc PR A 1
C60A C 0.1557(9) 0.5861(6) 0.4313(6) 0.1324(17) Uani 0.521(4) 1 d PD A 1
H60A H 0.1842 0.6376 0.4761 0.199 Uiso 0.521(4) 1 calc PR A 1
H60B H 0.0864 0.5556 0.4506 0.199 Uiso 0.521(4) 1 calc PR A 1
H60C H 0.1335 0.6031 0.3804 0.199 Uiso 0.521(4) 1 calc PR A 1
C61A C 0.3664(10) 0.5831(7) 0.3918(6) 0.1324(17) Uani 0.521(4) 1 d PD A 1
H61A H 0.4337 0.5500 0.3748 0.199 Uiso 0.521(4) 1 calc PR A 1
H61B H 0.3885 0.6292 0.4433 0.199 Uiso 0.521(4) 1 calc PR A 1
H61C H 0.3446 0.6084 0.3461 0.199 Uiso 0.521(4) 1 calc PR A 1
C62A C -0.3800(8) 0.0477(6) 0.3144(5) 0.1219(17) Uani 0.643(5) 1 d P B 1
H62A H -0.4255 0.0501 0.2640 0.183 Uiso 0.643(5) 1 calc PR B 1
H62B H -0.4346 0.0357 0.3573 0.183 Uiso 0.643(5) 1 calc PR B 1
H62C H -0.3281 0.0018 0.2987 0.183 Uiso 0.643(5) 1 calc PR B 1
C63A C -0.3891(7) 0.2089(5) 0.3659(5) 0.1219(17) Uani 0.643(5) 1 d P B 1
H63A H -0.4568 0.1951 0.3990 0.183 Uiso 0.643(5) 1 calc PR B 1
H63B H -0.4178 0.2151 0.3113 0.183 Uiso 0.643(5) 1 calc PR B 1
H63C H -0.3440 0.2630 0.3972 0.183 Uiso 0.643(5) 1 calc PR B 1
C64A C -0.2417(8) 0.1361(6) 0.4396(5) 0.1219(17) Uani 0.643(5) 1 d P B 1
H64A H -0.2057 0.1949 0.4659 0.183 Uiso 0.643(5) 1 calc PR B 1
H64B H -0.1800 0.0969 0.4299 0.183 Uiso 0.643(5) 1 calc PR B 1
H64C H -0.3005 0.1183 0.4773 0.183 Uiso 0.643(5) 1 calc PR B 1
C65A C -0.3090(10) -0.2344(8) -0.4944(6) 0.148(2) Uani 0.548(5) 1 d PD C 1
H65D H -0.3071 -0.2841 -0.5435 0.222 Uiso 0.548(5) 1 calc PR C 1
H65E H -0.3758 -0.2029 -0.5015 0.222 Uiso 0.548(5) 1 calc PR C 1
H65F H -0.3184 -0.2545 -0.4427 0.222 Uiso 0.548(5) 1 calc PR C 1
C66A C -0.1022(10) -0.2488(7) -0.5116(5) 0.148(2) Uani 0.548(5) 1 d PD C 1
H66D H -0.1217 -0.2845 -0.5693 0.222 Uiso 0.548(5) 1 calc PR C 1
H66E H -0.1109 -0.2849 -0.4717 0.222 Uiso 0.548(5) 1 calc PR C 1
H66F H -0.0203 -0.2218 -0.5086 0.222 Uiso 0.548(5) 1 calc PR C 1
C67A C -0.1566(12) -0.1276(7) -0.5561(5) 0.148(2) Uani 0.548(5) 1 d PD C 1
H67D H -0.2128 -0.0860 -0.5578 0.222 Uiso 0.548(5) 1 calc PR C 1
H67E H -0.1581 -0.1698 -0.6114 0.222 Uiso 0.548(5) 1 calc PR C 1
H67F H -0.0766 -0.0973 -0.5431 0.222 Uiso 0.548(5) 1 calc PR C 1
C59 C 0.3976(9) 0.5147(7) 0.4209(6) 0.1324(17) Uani 0.479(4) 1 d PD A 2
H59D H 0.4065 0.4672 0.4467 0.199 Uiso 0.479(4) 1 calc PR A 2
H59E H 0.4364 0.5685 0.4578 0.199 Uiso 0.479(4) 1 calc PR A 2
H59F H 0.4342 0.5033 0.3654 0.199 Uiso 0.479(4) 1 calc PR A 2
C60 C 0.1976(12) 0.5269(8) 0.4933(6) 0.1324(17) Uani 0.479(4) 1 d PD A 2
H60D H 0.1127 0.5294 0.4849 0.199 Uiso 0.479(4) 1 calc PR A 2
H60E H 0.2311 0.5783 0.5364 0.199 Uiso 0.479(4) 1 calc PR A 2
H60F H 0.2091 0.4753 0.5121 0.199 Uiso 0.479(4) 1 calc PR A 2
C61 C 0.2607(13) 0.6059(6) 0.3779(6) 0.1324(17) Uani 0.479(4) 1 d PD A 2
H61D H 0.3100 0.6011 0.3281 0.199 Uiso 0.479(4) 1 calc PR A 2
H61E H 0.2930 0.6559 0.4231 0.199 Uiso 0.479(4) 1 calc PR A 2
H61F H 0.1795 0.6131 0.3627 0.199 Uiso 0.479(4) 1 calc PR A 2
C62 C -0.3092(14) 0.0246(10) 0.3373(9) 0.1219(17) Uani 0.357(5) 1 d P B 2
H62D H -0.2323 0.0116 0.3552 0.183 Uiso 0.357(5) 1 calc PR B 2
H62E H -0.3258 -0.0054 0.2774 0.183 Uiso 0.357(5) 1 calc PR B 2
H62F H -0.3714 0.0055 0.3719 0.183 Uiso 0.357(5) 1 calc PR B 2
C63 C -0.4370(12) 0.1336(11) 0.3094(8) 0.1219(17) Uani 0.357(5) 1 d P B 2
H63D H -0.4972 0.1107 0.3431 0.183 Uiso 0.357(5) 1 calc PR B 2
H63E H -0.4430 0.0976 0.2509 0.183 Uiso 0.357(5) 1 calc PR B 2
H63F H -0.4498 0.1927 0.3099 0.183 Uiso 0.357(5) 1 calc PR B 2
C64 C -0.2944(14) 0.1663(11) 0.4406(10) 0.1219(17) Uani 0.357(5) 1 d P B 2
H64D H -0.3375 0.1253 0.4678 0.183 Uiso 0.357(5) 1 calc PR B 2
H64E H -0.3274 0.2216 0.4575 0.183 Uiso 0.357(5) 1 calc PR B 2
H64F H -0.2104 0.1746 0.4583 0.183 Uiso 0.357(5) 1 calc PR B 2
C68 C -0.2576(14) -0.2640(8) -0.4885(8) 0.148(2) Uani 0.452(5) 1 d PD C 2
H68A H -0.2963 -0.2898 -0.5443 0.222 Uiso 0.452(5) 1 calc PR C 2
H68B H -0.3175 -0.2573 -0.4449 0.222 Uiso 0.452(5) 1 calc PR C 2
H68C H -0.2006 -0.3014 -0.4770 0.222 Uiso 0.452(5) 1 calc PR C 2
C69 C -0.0960(12) -0.1682(10) -0.5522(6) 0.148(2) Uani 0.452(5) 1 d PD C 2
H69A H -0.0444 -0.2136 -0.5552 0.222 Uiso 0.452(5) 1 calc PR C 2
H69B H -0.0489 -0.1118 -0.5349 0.222 Uiso 0.452(5) 1 calc PR C 2
H69C H -0.1339 -0.1753 -0.6081 0.222 Uiso 0.452(5) 1 calc PR C 2
C70 C -0.2939(12) -0.1231(8) -0.5159(6) 0.148(2) Uani 0.452(5) 1 d PD C 2
H70A H -0.3584 -0.1197 -0.4759 0.222 Uiso 0.452(5) 1 calc PR C 2
H70B H -0.3247 -0.1541 -0.5729 0.222 Uiso 0.452(5) 1 calc PR C 2
H70C H -0.2600 -0.0648 -0.5161 0.222 Uiso 0.452(5) 1 calc PR C 2
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
C6 N1 C12 107.21(18) . . ?
C6 N1 C13 121.41(19) . . ?
C13 N1 C12 131.3(2) . . ?
C41 N2 C43 130.9(2) . . ?
C54 N2 C41 121.90(19) . . ?
C54 N2 C43 106.72(19) . . ?
C22 N3 C23 146.2(3) . . ?
C30 N3 C22 107.0(2) . . ?
C30 N3 C23 106.8(2) . . ?
C2 C1 B1 130.3(2) . . ?
C6 C1 C2 114.2(2) . . ?
C6 C1 B1 115.5(2) . . ?
C1 C2 H2 118.0 . . ?
C3 C2 C1 124.1(2) . . ?
C3 C2 H2 118.0 . . ?
C2 C3 C4 118.4(2) . . ?
C2 C3 C56 121.3(3) . . ?
C4 C3 C56 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 118.2(2) . . ?
C4 C5 C7 134.9(2) . . ?
C6 C5 C7 106.9(2) . . ?
N1 C6 C5 109.5(2) . . ?
C1 C6 N1 126.0(2) . . ?
C1 C6 C5 124.5(2) . . ?
C8 C7 C5 132.8(2) . . ?
C8 C7 C12 120.0(2) . . ?
C12 C7 C5 107.3(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 117.4(3) . . ?
C8 C9 C55 121.3(3) . . ?
C10 C9 C55 121.3(3) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 123.1(3) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(2) . . ?
C12 C11 H11 120.8 . . ?
C7 C12 N1 108.6(2) . . ?
C11 C12 N1 131.5(2) . . ?
C11 C12 C7 119.7(2) . . ?
N1 C13 C14 122.3(2) . . ?
N1 C13 C42 116.8(2) . . ?
C42 C13 C14 120.9(2) . . ?
C13 C14 C15 125.2(2) . . ?
C39 C14 C13 115.9(2) . . ?
C39 C14 C15 118.9(2) . . ?
C16 C15 C14 124.1(2) . . ?
C16 C15 C32 117.4(2) . . ?
C32 C15 C14 118.4(2) . . ?
C15 C16 C17 142.7(2) . . ?
C30 C16 C15 113.9(2) . . ?
C30 C16 C17 103.3(2) . . ?
C18 C17 C16 134.6(3) . . ?
C18 C17 C22 117.6(2) . . ?
C22 C17 C16 107.7(2) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 121.4 . . ?
C22 C21 C20 117.3(3) . . ?
C22 C21 H21 121.4 . . ?
N3 C22 C17 107.5(2) . . ?
C21 C22 N3 129.4(3) . . ?
C21 C22 C17 123.1(3) . . ?
N3 C23 C28 107.9(3) . . ?
C24 C23 N3 129.9(3) . . ?
C24 C23 C28 122.2(3) . . ?
C23 C24 H24 121.3 . . ?
C23 C24 C25 117.4(4) . . ?
C25 C24 H24 121.3 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.3(4) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.5(4) . . ?
C28 C27 H27 120.3 . . ?
C23 C28 C29 108.0(3) . . ?
C27 C28 C23 118.3(3) . . ?
C27 C28 C29 133.7(3) . . ?
C30 C29 C28 103.5(3) . . ?
C31 C29 C28 142.8(3) . . ?
C31 C29 C30 113.6(3) . . ?
N3 C30 C16 114.5(2) . . ?
N3 C30 C29 113.8(3) . . ?
C16 C30 C29 131.7(3) . . ?
C29 C31 H31 119.8 . . ?
C29 C31 C32 120.3(2) . . ?
C32 C31 H31 119.8 . . ?
C15 C32 C33 118.1(2) . . ?
C31 C32 C15 122.2(2) . . ?
C31 C32 C33 119.7(2) . . ?
C34 C33 C32 121.9(3) . . ?
C34 C33 C38 118.2(3) . . ?
C38 C33 C32 119.9(2) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.6(3) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.3(3) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C37 118.5(2) . . ?
C33 C38 C39 120.4(2) . . ?
C37 C38 C39 120.8(3) . . ?
C14 C39 C38 117.7(2) . . ?
C40 C39 C14 119.9(2) . . ?
C40 C39 C38 122.3(2) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.1(2) . . ?
C41 C40 H40 119.5 . . ?
N2 C41 C42 118.1(2) . . ?
C40 C41 N2 121.9(2) . . ?
C40 C41 C42 120.0(2) . . ?
C13 C42 C41 116.4(2) . . ?
C13 C42 B1 121.5(2) . . ?
C41 C42 B1 122.1(2) . . ?
C44 C43 N2 132.7(2) . . ?
C44 C43 C48 118.5(2) . . ?
C48 C43 N2 108.8(2) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 C43 118.5(3) . . ?
C45 C44 H44 120.7 . . ?
C44 C45 H45 117.9 . . ?
C44 C45 C46 124.1(3) . . ?
C46 C45 H45 117.9 . . ?
C45 C46 C58 121.7(3) . . ?
C47 C46 C45 117.1(2) . . ?
C47 C46 C58 121.2(3) . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(3) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C49 107.5(2) . . ?
C47 C48 C43 121.5(2) . . ?
C47 C48 C49 131.0(3) . . ?
C50 C49 C48 133.8(2) . . ?
C50 C49 C54 119.5(2) . . ?
C54 C49 C48 106.4(2) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0(2) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C57 119.8(2) . . ?
C52 C51 C50 117.9(2) . . ?
C52 C51 C57 122.0(2) . . ?
C51 C52 H52 117.6 . . ?
C51 C52 C53 124.7(2) . . ?
C53 C52 H52 117.6 . . ?
C52 C53 B1 129.1(2) . . ?
C54 C53 C52 114.1(2) . . ?
C54 C53 B1 116.4(2) . . ?
C49 C54 N2 110.6(2) . . ?
C49 C54 C53 123.6(2) . . ?
C53 C54 N2 125.8(2) . . ?
C9 C55 C60A 107.1(4) . . ?
C9 C55 C59 105.9(4) . . ?
C59A C55 C9 112.7(4) . . ?
C59A C55 C60A 104.0(6) . . ?
C59A C55 C61A 111.1(6) . . ?
C59A C55 C59 70.8(6) . . ?
C59A C55 C60 41.9(6) . . ?
C59A C55 C61 139.1(5) . . ?
C61A C55 C9 117.3(4) . . ?
C61A C55 C60A 103.2(6) . . ?
C61A C55 C59 52.5(6) . . ?
C61A C55 C61 50.8(6) . . ?
C59 C55 C60A 145.8(5) . . ?
C60 C55 C9 114.3(4) . . ?
C60 C55 C60A 63.3(7) . . ?
C60 C55 C61A 128.3(5) . . ?
C60 C55 C59 110.0(7) . . ?
C60 C55 C61 114.5(7) . . ?
C61 C55 C9 107.9(4) . . ?
C61 C55 C60A 57.7(6) . . ?
C61 C55 C59 103.4(7) . . ?
C3 C56 C63A 105.1(3) . . ?
C3 C56 C64A 108.3(4) . . ?
C3 C56 C62 106.0(5) . . ?
C3 C56 C63 109.8(5) . . ?
C62A C56 C3 114.7(3) . . ?
C62A C56 C63A 109.3(5) . . ?
C62A C56 C64A 111.1(5) . . ?
C62A C56 C62 36.6(5) . . ?
C62A C56 C63 61.6(6) . . ?
C63A C56 C64A 108.0(5) . . ?
C63A C56 C62 142.2(6) . . ?
C63A C56 C63 50.6(6) . . ?
C64A C56 C62 82.0(7) . . ?
C64A C56 C63 140.2(5) . . ?
C63 C56 C62 98.2(8) . . ?
C64 C56 C3 122.0(6) . . ?
C64 C56 C62A 118.2(7) . . ?
C64 C56 C63A 78.4(8) . . ?
C64 C56 C64A 29.9(7) . . ?
C64 C56 C62 102.4(9) . . ?
C64 C56 C63 114.8(8) . . ?
C51 C57 C67 111.3(2) . . ?
C65 C57 C51 111.1(2) . . ?
C65 C57 C66 108.6(3) . . ?
C65 C57 C67 109.0(3) . . ?
C66 C57 C51 108.6(2) . . ?
C66 C57 C67 108.3(3) . . ?
C46 C58 C66A 105.6(4) . . ?
C46 C58 C68 112.3(5) . . ?
C46 C58 C70 104.5(4) . . ?
C65A C58 C46 115.4(4) . . ?
C65A C58 C66A 97.6(7) . . ?
C65A C58 C68 30.4(7) . . ?
C65A C58 C70 73.9(7) . . ?
C67A C58 C46 113.6(4) . . ?
C67A C58 C65A 121.6(6) . . ?
C67A C58 C66A 98.0(7) . . ?
C67A C58 C68 134.0(6) . . ?
C67A C58 C70 64.7(7) . . ?
C68 C58 C66A 69.1(7) . . ?
C68 C58 C70 103.9(8) . . ?
C69 C58 C46 112.9(5) . . ?
C69 C58 C65A 130.9(6) . . ?
C69 C58 C66A 60.7(7) . . ?
C69 C58 C67A 38.5(6) . . ?
C69 C58 C68 118.9(8) . . ?
C69 C58 C70 102.3(8) . . ?
C70 C58 C66A 149.4(5) . . ?
C57 C65 H65A 109.5 . . ?
C57 C65 H65B 109.5 . . ?
C57 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C57 C66 H66A 109.5 . . ?
C57 C66 H66B 109.5 . . ?
C57 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C57 C67 H67A 109.5 . . ?
C57 C67 H67B 109.5 . . ?
C57 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C42 B1 C1 115.8(2) . . ?
C53 B1 C1 128.4(2) . . ?
C53 B1 C42 115.6(2) . . ?
C55 C59A H59A 109.5 . . ?
C55 C59A H59B 109.5 . . ?
C55 C59A H59C 109.5 . . ?
C55 C60A H60A 109.5 . . ?
C55 C60A H60B 109.5 . . ?
C55 C60A H60C 109.5 . . ?
C55 C61A H61A 109.5 . . ?
C55 C61A H61B 109.5 . . ?
C55 C61A H61C 109.5 . . ?
C56 C62A H62A 109.5 . . ?
C56 C62A H62B 109.5 . . ?
C56 C62A H62C 109.5 . . ?
C56 C63A H63A 109.5 . . ?
C56 C63A H63B 109.5 . . ?
C56 C63A H63C 109.5 . . ?
C56 C64A H64A 109.5 . . ?
C56 C64A H64B 109.5 . . ?
C56 C64A H64C 109.5 . . ?
C58 C65A H65D 109.5 . . ?
C58 C65A H65E 109.5 . . ?
C58 C65A H65F 109.5 . . ?
C58 C66A H66D 109.5 . . ?
C58 C66A H66E 109.5 . . ?
C58 C66A H66F 109.5 . . ?
C58 C67A H67D 109.5 . . ?
C58 C67A H67E 109.5 . . ?
C58 C67A H67F 109.5 . . ?
C55 C59 H59D 109.5 . . ?
C55 C59 H59E 109.5 . . ?
C55 C59 H59F 109.5 . . ?
H59D C59 H59E 109.5 . . ?
H59D C59 H59F 109.5 . . ?
H59E C59 H59F 109.5 . . ?
C55 C60 H60D 109.5 . . ?
C55 C60 H60E 109.5 . . ?
C55 C60 H60F 109.5 . . ?
H60D C60 H60E 109.5 . . ?
H60D C60 H60F 109.5 . . ?
H60E C60 H60F 109.5 . . ?
C55 C61 H61D 109.5 . . ?
C55 C61 H61E 109.5 . . ?
C55 C61 H61F 109.5 . . ?
H61D C61 H61E 109.5 . . ?
H61D C61 H61F 109.5 . . ?
H61E C61 H61F 109.5 . . ?
C56 C62 H62D 109.5 . . ?
C56 C62 H62E 109.5 . . ?
C56 C62 H62F 109.5 . . ?
H62D C62 H62E 109.5 . . ?
H62D C62 H62F 109.5 . . ?
H62E C62 H62F 109.5 . . ?
C56 C63 H63D 109.5 . . ?
C56 C63 H63E 109.5 . . ?
C56 C63 H63F 109.5 . . ?
H63D C63 H63E 109.5 . . ?
H63D C63 H63F 109.5 . . ?
H63E C63 H63F 109.5 . . ?
C56 C64 H64D 109.5 . . ?
C56 C64 H64E 109.5 . . ?
C56 C64 H64F 109.5 . . ?
H64D C64 H64E 109.5 . . ?
H64D C64 H64F 109.5 . . ?
H64E C64 H64F 109.5 . . ?
C58 C68 H68A 109.5 . . ?
C58 C68 H68B 109.5 . . ?
C58 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C58 C69 H69A 109.5 . . ?
C58 C69 H69B 109.5 . . ?
C58 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C58 C70 H70A 109.5 . . ?
C58 C70 H70B 109.5 . . ?
C58 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C6 1.403(3) . ?
N1 C12 1.421(3) . ?
N1 C13 1.405(3) . ?
N2 C41 1.405(3) . ?
N2 C43 1.422(3) . ?
N2 C54 1.400(3) . ?
N3 C22 1.402(3) . ?
N3 C23 1.402(4) . ?
N3 C30 1.365(4) . ?
C1 C2 1.415(3) . ?
C1 C6 1.379(3) . ?
C1 B1 1.541(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(4) . ?
C3 C4 1.400(4) . ?
C3 C56 1.531(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(3) . ?
C5 C6 1.406(3) . ?
C5 C7 1.448(4) . ?
C7 C8 1.389(4) . ?
C7 C12 1.406(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(4) . ?
C9 C10 1.396(4) . ?
C9 C55 1.524(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(3) . ?
C13 C14 1.426(3) . ?
C13 C42 1.423(3) . ?
C14 C15 1.454(4) . ?
C14 C39 1.415(3) . ?
C15 C16 1.421(4) . ?
C15 C32 1.447(3) . ?
C16 C17 1.473(3) . ?
C16 C30 1.372(4) . ?
C17 C18 1.390(4) . ?
C17 C22 1.431(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(4) . ?
C23 C24 1.372(5) . ?
C23 C28 1.420(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.370(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(5) . ?
C28 C29 1.460(4) . ?
C29 C30 1.383(4) . ?
C29 C31 1.382(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.412(4) . ?
C32 C33 1.465(4) . ?
C33 C34 1.407(4) . ?
C33 C38 1.409(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.369(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.374(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.411(4) . ?
C38 C39 1.472(3) . ?
C39 C40 1.388(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(3) . ?
C41 C42 1.433(3) . ?
C42 B1 1.533(4) . ?
C43 C44 1.392(4) . ?
C43 C48 1.404(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.382(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(4) . ?
C46 C47 1.385(4) . ?
C46 C58 1.520(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.392(3) . ?
C48 C49 1.448(3) . ?
C49 C50 1.385(4) . ?
C49 C54 1.393(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.404(4) . ?
C51 C52 1.389(4) . ?
C51 C57 1.529(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.407(3) . ?
C53 C54 1.397(3) . ?
C53 B1 1.533(4) . ?
C55 C59A 1.495(9) . ?
C55 C60A 1.594(9) . ?
C55 C61A 1.510(9) . ?
C55 C59 1.563(10) . ?
C55 C60 1.506(9) . ?
C55 C61 1.519(10) . ?
C56 C62A 1.484(8) . ?
C56 C63A 1.564(9) . ?
C56 C64A 1.586(10) . ?
C56 C62 1.674(16) . ?
C56 C63 1.596(15) . ?
C56 C64 1.410(15) . ?
C57 C65 1.528(4) . ?
C57 C66 1.528(5) . ?
C57 C67 1.537(4) . ?
C58 C65A 1.517(10) . ?
C58 C66A 1.600(9) . ?
C58 C67A 1.507(9) . ?
C58 C68 1.524(11) . ?
C58 C69 1.504(11) . ?
C58 C70 1.593(10) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C59A H59A 0.9600 . ?
C59A H59B 0.9600 . ?
C59A H59C 0.9600 . ?
C60A H60A 0.9600 . ?
C60A H60B 0.9600 . ?
C60A H60C 0.9600 . ?
C61A H61A 0.9600 . ?
C61A H61B 0.9600 . ?
C61A H61C 0.9600 . ?
C62A H62A 0.9600 . ?
C62A H62B 0.9600 . ?
C62A H62C 0.9600 . ?
C63A H63A 0.9600 . ?
C63A H63B 0.9600 . ?
C63A H63C 0.9600 . ?
C64A H64A 0.9600 . ?
C64A H64B 0.9600 . ?
C64A H64C 0.9600 . ?
C65A H65D 0.9600 . ?
C65A H65E 0.9600 . ?
C65A H65F 0.9600 . ?
C66A H66D 0.9600 . ?
C66A H66E 0.9600 . ?
C66A H66F 0.9600 . ?
C67A H67D 0.9600 . ?
C67A H67E 0.9600 . ?
C67A H67F 0.9600 . ?
C59 H59D 0.9600 . ?
C59 H59E 0.9600 . ?
C59 H59F 0.9600 . ?
C60 H60D 0.9600 . ?
C60 H60E 0.9600 . ?
C60 H60F 0.9600 . ?
C61 H61D 0.9600 . ?
C61 H61E 0.9600 . ?
C61 H61F 0.9600 . ?
C62 H62D 0.9600 . ?
C62 H62E 0.9600 . ?
C62 H62F 0.9600 . ?
C63 H63D 0.9600 . ?
C63 H63E 0.9600 . ?
C63 H63F 0.9600 . ?
C64 H64D 0.9600 . ?
C64 H64E 0.9600 . ?
C64 H64F 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
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
N1 C13 C14 C15 -27.9(4) . . . . ?
N1 C13 C14 C39 154.2(2) . . . . ?
N1 C13 C42 C41 -167.5(2) . . . . ?
N1 C13 C42 B1 15.6(3) . . . . ?
N2 C41 C42 C13 -174.7(2) . . . . ?
N2 C41 C42 B1 2.2(3) . . . . ?
N2 C43 C44 C45 -176.9(3) . . . . ?
N2 C43 C48 C47 177.9(2) . . . . ?
N2 C43 C48 C49 0.6(3) . . . . ?
N3 C23 C24 C25 177.2(4) . . . . ?
N3 C23 C28 C27 -179.2(3) . . . . ?
N3 C23 C28 C29 -1.4(4) . . . . ?
C1 C2 C3 C4 -2.0(5) . . . . ?
C1 C2 C3 C56 175.4(3) . . . . ?
C2 C1 C6 N1 -175.8(2) . . . . ?
C2 C1 C6 C5 3.7(4) . . . . ?
C2 C1 B1 C42 172.3(2) . . . . ?
C2 C1 B1 C53 -2.8(4) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C2 C3 C56 C62A 12.2(7) . . . . ?
C2 C3 C56 C63A -107.9(4) . . . . ?
C2 C3 C56 C64A 136.9(5) . . . . ?
C2 C3 C56 C62 50.3(7) . . . . ?
C2 C3 C56 C63 -54.8(7) . . . . ?
C2 C3 C56 C64 166.5(9) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C3 C4 C5 C7 -179.3(3) . . . . ?
C4 C3 C56 C62A -170.4(5) . . . . ?
C4 C3 C56 C63A 69.5(5) . . . . ?
C4 C3 C56 C64A -45.7(6) . . . . ?
C4 C3 C56 C62 -132.4(7) . . . . ?
C4 C3 C56 C63 122.5(7) . . . . ?
C4 C3 C56 C64 -16.1(10) . . . . ?
C4 C5 C6 N1 175.3(2) . . . . ?
C4 C5 C6 C1 -4.2(4) . . . . ?
C4 C5 C7 C8 -0.3(5) . . . . ?
C4 C5 C7 C12 -179.7(3) . . . . ?
C5 C7 C8 C9 177.6(3) . . . . ?
C5 C7 C12 N1 4.5(3) . . . . ?
C5 C7 C12 C11 -172.4(2) . . . . ?
C6 N1 C12 C7 -7.1(3) . . . . ?
C6 N1 C12 C11 169.3(3) . . . . ?
C6 N1 C13 C14 159.1(2) . . . . ?
C6 N1 C13 C42 -19.9(3) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C6 C1 B1 C42 -8.0(3) . . . . ?
C6 C1 B1 C53 176.8(2) . . . . ?
C6 C5 C7 C8 179.1(3) . . . . ?
C6 C5 C7 C12 -0.3(3) . . . . ?
C7 C5 C6 N1 -4.2(3) . . . . ?
C7 C5 C6 C1 176.3(2) . . . . ?
C7 C8 C9 C10 -3.2(4) . . . . ?
C7 C8 C9 C55 174.6(3) . . . . ?
C8 C7 C12 N1 -174.9(2) . . . . ?
C8 C7 C12 C11 8.2(4) . . . . ?
C8 C9 C10 C11 4.8(5) . . . . ?
C8 C9 C55 C59A 52.6(7) . . . . ?
C8 C9 C55 C60A -61.2(6) . . . . ?
C8 C9 C55 C61A -176.5(6) . . . . ?
C8 C9 C55 C59 127.9(5) . . . . ?
C8 C9 C55 C60 6.6(8) . . . . ?
C8 C9 C55 C61 -122.0(6) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C9 C55 C59A -129.8(6) . . . . ?
C10 C9 C55 C60A 116.5(5) . . . . ?
C10 C9 C55 C61A 1.2(7) . . . . ?
C10 C9 C55 C59 -54.4(6) . . . . ?
C10 C9 C55 C60 -175.7(7) . . . . ?
C10 C9 C55 C61 55.7(7) . . . . ?
C10 C11 C12 N1 177.3(3) . . . . ?
C10 C11 C12 C7 -6.6(4) . . . . ?
C12 N1 C6 C1 -173.5(2) . . . . ?
C12 N1 C6 C5 7.0(3) . . . . ?
C12 N1 C13 C14 -16.4(4) . . . . ?
C12 N1 C13 C42 164.6(2) . . . . ?
C12 C7 C8 C9 -3.1(4) . . . . ?
C13 N1 C6 C1 10.1(4) . . . . ?
C13 N1 C6 C5 -169.4(2) . . . . ?
C13 N1 C12 C7 168.8(2) . . . . ?
C13 N1 C12 C11 -14.7(4) . . . . ?
C13 C14 C15 C16 -25.7(4) . . . . ?
C13 C14 C15 C32 152.8(2) . . . . ?
C13 C14 C39 C38 -157.7(2) . . . . ?
C13 C14 C39 C40 18.9(4) . . . . ?
C13 C42 B1 C1 -1.9(3) . . . . ?
C13 C42 B1 C53 173.9(2) . . . . ?
C14 C13 C42 C41 13.5(3) . . . . ?
C14 C13 C42 B1 -163.4(2) . . . . ?
C14 C15 C16 C17 -5.9(5) . . . . ?
C14 C15 C16 C30 168.8(2) . . . . ?
C14 C15 C32 C31 -169.3(2) . . . . ?
C14 C15 C32 C33 12.8(4) . . . . ?
C14 C39 C40 C41 2.1(4) . . . . ?
C15 C14 C39 C38 24.2(4) . . . . ?
C15 C14 C39 C40 -159.2(2) . . . . ?
C15 C16 C17 C18 -12.2(6) . . . . ?
C15 C16 C17 C22 172.0(3) . . . . ?
C15 C16 C30 N3 -173.9(2) . . . . ?
C15 C16 C30 C29 3.6(4) . . . . ?
C15 C32 C33 C34 -173.7(3) . . . . ?
C15 C32 C33 C38 7.9(4) . . . . ?
C16 C15 C32 C31 9.3(4) . . . . ?
C16 C15 C32 C33 -168.6(2) . . . . ?
C16 C17 C18 C19 -179.3(3) . . . . ?
C16 C17 C22 N3 2.3(3) . . . . ?
C16 C17 C22 C21 -179.3(3) . . . . ?
C17 C16 C30 N3 2.8(3) . . . . ?
C17 C16 C30 C29 -179.7(3) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C18 C17 C22 N3 -174.3(2) . . . . ?
C18 C17 C22 C21 4.2(4) . . . . ?
C18 C19 C20 C21 1.6(6) . . . . ?
C19 C20 C21 C22 -1.4(5) . . . . ?
C20 C21 C22 N3 176.6(3) . . . . ?
C20 C21 C22 C17 -1.5(5) . . . . ?
C22 N3 C23 C24 -0.4(7) . . . . ?
C22 N3 C23 C28 177.8(4) . . . . ?
C22 N3 C30 C16 -1.4(3) . . . . ?
C22 N3 C30 C29 -179.4(2) . . . . ?
C22 C17 C18 C19 -3.9(4) . . . . ?
C23 N3 C22 C17 -176.5(4) . . . . ?
C23 N3 C22 C21 5.2(7) . . . . ?
C23 N3 C30 C16 176.2(2) . . . . ?
C23 N3 C30 C29 -1.8(3) . . . . ?
C23 C24 C25 C26 2.4(7) . . . . ?
C23 C28 C29 C30 0.4(3) . . . . ?
C23 C28 C29 C31 179.5(4) . . . . ?
C24 C23 C28 C27 -0.8(5) . . . . ?
C24 C23 C28 C29 176.9(3) . . . . ?
C24 C25 C26 C27 -2.4(9) . . . . ?
C25 C26 C27 C28 0.6(9) . . . . ?
C26 C27 C28 C23 0.9(7) . . . . ?
C26 C27 C28 C29 -176.2(5) . . . . ?
C27 C28 C29 C30 177.7(4) . . . . ?
C27 C28 C29 C31 -3.2(8) . . . . ?
C28 C23 C24 C25 -0.8(6) . . . . ?
C28 C29 C30 N3 0.9(3) . . . . ?
C28 C29 C30 C16 -176.6(3) . . . . ?
C28 C29 C31 C32 176.2(4) . . . . ?
C29 C31 C32 C15 -1.6(4) . . . . ?
C29 C31 C32 C33 176.3(3) . . . . ?
C30 N3 C22 C17 -0.7(3) . . . . ?
C30 N3 C22 C21 -178.9(3) . . . . ?
C30 N3 C23 C24 -176.3(4) . . . . ?
C30 N3 C23 C28 1.9(3) . . . . ?
C30 C16 C17 C18 172.7(3) . . . . ?
C30 C16 C17 C22 -3.0(3) . . . . ?
C30 C29 C31 C32 -4.7(4) . . . . ?
C31 C29 C30 N3 -178.5(3) . . . . ?
C31 C29 C30 C16 3.9(5) . . . . ?
C31 C32 C33 C34 8.3(4) . . . . ?
C31 C32 C33 C38 -170.1(3) . . . . ?
C32 C15 C16 C17 175.6(3) . . . . ?
C32 C15 C16 C30 -9.7(3) . . . . ?
C32 C33 C34 C35 -176.1(3) . . . . ?
C32 C33 C38 C37 173.4(3) . . . . ?
C32 C33 C38 C39 -12.9(4) . . . . ?
C33 C34 C35 C36 1.6(6) . . . . ?
C33 C38 C39 C14 -3.2(4) . . . . ?
C33 C38 C39 C40 -179.7(3) . . . . ?
C34 C33 C38 C37 -5.0(4) . . . . ?
C34 C33 C38 C39 168.6(3) . . . . ?
C34 C35 C36 C37 -2.6(6) . . . . ?
C35 C36 C37 C38 -0.3(6) . . . . ?
C36 C37 C38 C33 4.1(5) . . . . ?
C36 C37 C38 C39 -169.5(3) . . . . ?
C37 C38 C39 C14 170.3(3) . . . . ?
C37 C38 C39 C40 -6.2(4) . . . . ?
C38 C33 C34 C35 2.3(5) . . . . ?
C38 C39 C40 C41 178.5(2) . . . . ?
C39 C14 C15 C16 152.2(2) . . . . ?
C39 C14 C15 C32 -29.3(3) . . . . ?
C39 C40 C41 N2 166.8(2) . . . . ?
C39 C40 C41 C42 -16.4(4) . . . . ?
C40 C41 C42 C13 8.4(3) . . . . ?
C40 C41 C42 B1 -174.8(2) . . . . ?
C41 N2 C43 C44 5.1(5) . . . . ?
C41 N2 C43 C48 -172.7(2) . . . . ?
C41 N2 C54 C49 173.7(2) . . . . ?
C41 N2 C54 C53 -4.2(4) . . . . ?
C41 C42 B1 C1 -178.6(2) . . . . ?
C41 C42 B1 C53 -2.8(3) . . . . ?
C42 C13 C14 C15 151.1(2) . . . . ?
C42 C13 C14 C39 -26.9(3) . . . . ?
C43 N2 C41 C40 -11.4(4) . . . . ?
C43 N2 C41 C42 171.7(2) . . . . ?
C43 N2 C54 C49 1.2(3) . . . . ?
C43 N2 C54 C53 -176.8(2) . . . . ?
C43 C44 C45 C46 0.1(6) . . . . ?
C43 C48 C49 C50 174.4(3) . . . . ?
C43 C48 C49 C54 0.2(3) . . . . ?
C44 C43 C48 C47 -0.2(4) . . . . ?
C44 C43 C48 C49 -177.6(3) . . . . ?
C44 C45 C46 C47 -1.3(5) . . . . ?
C44 C45 C46 C58 177.5(4) . . . . ?
C45 C46 C47 C48 1.7(5) . . . . ?
C45 C46 C58 C65A -166.5(6) . . . . ?
C45 C46 C58 C66A 86.9(6) . . . . ?
C45 C46 C58 C67A -19.4(8) . . . . ?
C45 C46 C58 C68 160.4(7) . . . . ?
C45 C46 C58 C69 22.7(8) . . . . ?
C45 C46 C58 C70 -87.7(6) . . . . ?
C46 C47 C48 C43 -1.0(4) . . . . ?
C46 C47 C48 C49 175.6(3) . . . . ?
C47 C46 C58 C65A 12.2(8) . . . . ?
C47 C46 C58 C66A -94.3(6) . . . . ?
C47 C46 C58 C67A 159.4(7) . . . . ?
C47 C46 C58 C68 -20.9(8) . . . . ?
C47 C46 C58 C69 -158.6(7) . . . . ?
C47 C46 C58 C70 91.0(6) . . . . ?
C47 C48 C49 C50 -2.6(5) . . . . ?
C47 C48 C49 C54 -176.8(3) . . . . ?
C48 C43 C44 C45 0.7(5) . . . . ?
C48 C49 C50 C51 -174.3(3) . . . . ?
C48 C49 C54 N2 -0.8(3) . . . . ?
C48 C49 C54 C53 177.2(2) . . . . ?
C49 C50 C51 C52 -1.8(4) . . . . ?
C49 C50 C51 C57 172.7(2) . . . . ?
C50 C49 C54 N2 -176.0(2) . . . . ?
C50 C49 C54 C53 2.0(4) . . . . ?
C50 C51 C52 C53 3.4(4) . . . . ?
C50 C51 C57 C65 60.7(4) . . . . ?
C50 C51 C57 C66 -58.6(3) . . . . ?
C50 C51 C57 C67 -177.7(3) . . . . ?
C51 C52 C53 C54 -2.2(4) . . . . ?
C51 C52 C53 B1 170.7(2) . . . . ?
C52 C51 C57 C65 -125.0(3) . . . . ?
C52 C51 C57 C66 115.7(3) . . . . ?
C52 C51 C57 C67 -3.4(4) . . . . ?
C52 C53 C54 N2 177.1(2) . . . . ?
C52 C53 C54 C49 -0.6(3) . . . . ?
C52 C53 B1 C1 2.6(4) . . . . ?
C52 C53 B1 C42 -172.6(2) . . . . ?
C54 N2 C41 C40 178.1(2) . . . . ?
C54 N2 C41 C42 1.2(3) . . . . ?
C54 N2 C43 C44 176.7(3) . . . . ?
C54 N2 C43 C48 -1.1(3) . . . . ?
C54 C49 C50 C51 -0.7(4) . . . . ?
C54 C53 B1 C1 175.3(2) . . . . ?
C54 C53 B1 C42 0.1(3) . . . . ?
C55 C9 C10 C11 -173.0(3) . . . . ?
C56 C3 C4 C5 -175.9(3) . . . . ?
C57 C51 C52 C53 -171.0(2) . . . . ?
C58 C46 C47 C48 -177.1(3) . . . . ?
B1 C1 C2 C3 179.1(3) . . . . ?
B1 C1 C6 N1 4.5(4) . . . . ?
B1 C1 C6 C5 -176.0(2) . . . . ?
B1 C53 C54 N2 3.3(4) . . . . ?
B1 C53 C54 C49 -174.4(2) . . . . ?
