#------------------------------------------------------------------------------
#$Date: 2020-03-04 08:11:01 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248734 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126109.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_7126109
loop_
_publ_author_name
'Chai, Danyang'
'Zeng, Xuan'
'Su, Xiaoxuan'
'Zhou, Changjiang'
'Zou, Yang'
'Zhong, Cheng'
'Gong, Shaolong'
'Yang, Chuluo'
_publ_section_title
;
 A simple and effective strategy to lock the quasi-equatorial conformation
 of acridine by H-H repulsion for highly efficient thermally activated
 delayed fluorescence emitters.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2308
_journal_page_last               2311
_journal_paper_doi               10.1039/c9cc09769d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C45 H37 N5'
_chemical_formula_sum            'C45 H37 N5'
_chemical_formula_weight         647.79
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-08 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                99.624(4)
_cell_angle_beta                 90.210(4)
_cell_angle_gamma                95.366(4)
_cell_formula_units_Z            2
_cell_length_a                   6.0216(6)
_cell_length_b                   15.6695(16)
_cell_length_c                   18.6718(19)
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.14
_cell_measurement_theta_min      2.40
_cell_volume                     1729.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43256
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.434
_diffrn_reflns_theta_min         2.400
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.0031(4)
_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   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0664P)²+0.3810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4835
_reflns_number_total             6324
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09769d2.cif
_cod_data_source_block           633
_cod_database_code               7126109
_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   0.914
_shelx_estimated_absorpt_t_max   0.956
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.1215(2) 0.31934(10) 0.24435(7) 0.0564(4) Uani 1 1 d . . . . .
H1A H -0.028616 0.294841 0.214602 0.068 Uiso 1 1 calc R U . . .
N2 N 0.1467(3) 0.18672(10) 0.44304(7) 0.0595(4) Uani 1 1 d . . . . .
N3 N 0.1949(2) 0.18398(9) 0.78774(7) 0.0534(4) Uani 1 1 d . . . . .
N4 N 0.4387(2) 0.24054(9) 0.88789(7) 0.0552(4) Uani 1 1 d . . . . .
N5 N 0.5262(2) 0.27277(9) 0.77129(7) 0.0538(4) Uani 1 1 d . . . . .
C1 C -0.5179(3) 0.37736(12) 0.11591(10) 0.0617(5) Uani 1 1 d . . . . .
H1B H -0.559029 0.362193 0.067051 0.074 Uiso 1 1 calc R U . . .
C2 C -0.6277(3) 0.43804(13) 0.16080(11) 0.0657(5) Uani 1 1 d . . . . .
H2A H -0.744323 0.463498 0.142552 0.079 Uiso 1 1 calc R U . . .
C3 C -0.5633(3) 0.46083(12) 0.23307(10) 0.0595(5) Uani 1 1 d . . . . .
H3B H -0.637273 0.502409 0.262726 0.071 Uiso 1 1 calc R U . . .
C4 C -0.3917(3) 0.42376(10) 0.26305(9) 0.0473(4) Uani 1 1 d . . . . .
C5 C -0.3046(3) 0.45245(11) 0.34072(9) 0.0513(4) Uani 1 1 d . . . . .
C6 C -0.1926(3) 0.37890(10) 0.36712(8) 0.0476(4) Uani 1 1 d . . . . .
C7 C -0.1626(3) 0.37705(12) 0.44031(9) 0.0583(5) Uani 1 1 d . . . . .
H7A H -0.221215 0.419101 0.474192 0.070 Uiso 1 1 calc R U . . .
C8 C -0.0490(3) 0.31517(12) 0.46442(9) 0.0614(5) Uani 1 1 d . . . . .
H8A H -0.029747 0.316630 0.514065 0.074 Uiso 1 1 calc R U . . .
C9 C 0.0378(3) 0.25006(10) 0.41543(8) 0.0487(4) Uani 1 1 d . . . . .
C10 C 0.2378(3) 0.11897(11) 0.39752(9) 0.0531(4) Uani 1 1 d . . . . .
C11 C 0.3500(4) 0.05811(14) 0.42673(11) 0.0772(6) Uani 1 1 d . . . . .
H11A H 0.363984 0.062942 0.476897 0.093 Uiso 1 1 calc R U . . .
C12 C 0.4398(4) -0.00850(13) 0.38279(12) 0.0800(6) Uani 1 1 d . . . . .
H12A H 0.515688 -0.047806 0.403278 0.096 Uiso 1 1 calc R U . . .
C13 C 0.4182(4) -0.01739(12) 0.30891(11) 0.0710(6) Uani 1 1 d . . . . .
H13A H 0.477738 -0.062717 0.278805 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3068(3) 0.04191(11) 0.28005(10) 0.0593(5) Uani 1 1 d . . . . .
H14A H 0.291944 0.035627 0.229799 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2149(3) 0.11110(10) 0.32270(8) 0.0462(4) Uani 1 1 d . . . . .
C16 C 0.1008(3) 0.17526(10) 0.28525(8) 0.0435(4) Uani 1 1 d . . . . .
C17 C 0.0134(2) 0.24803(10) 0.34051(8) 0.0433(4) Uani 1 1 d . . . . .
C18 C -0.0982(3) 0.31488(10) 0.31803(8) 0.0447(4) Uani 1 1 d . . . . .
C19 C -0.2864(3) 0.36120(10) 0.21685(8) 0.0469(4) Uani 1 1 d . . . . .
C20 C -0.3472(3) 0.33925(11) 0.14364(9) 0.0537(4) Uani 1 1 d . . . . .
H20A H -0.272224 0.298637 0.113305 0.064 Uiso 1 1 calc R U . . .
C21 C -0.1258(4) 0.53000(12) 0.34077(11) 0.0732(6) Uani 1 1 d . . . . .
H21A H -0.067446 0.549643 0.389245 0.110 Uiso 1 1 calc R U . . .
H21B H -0.007058 0.511971 0.309315 0.110 Uiso 1 1 calc R U . . .
H21C H -0.191926 0.576546 0.323796 0.110 Uiso 1 1 calc R U . . .
C22 C -0.4922(4) 0.48219(18) 0.39183(11) 0.0888(8) Uani 1 1 d . . . . .
H22A H -0.432764 0.499897 0.440376 0.133 Uiso 1 1 calc R U . . .
H22B H -0.554467 0.530245 0.376007 0.133 Uiso 1 1 calc R U . . .
H22C H -0.606422 0.434991 0.391026 0.133 Uiso 1 1 calc R U . . .
C23 C 0.2806(3) 0.21342(12) 0.23706(10) 0.0585(5) Uani 1 1 d . . . . .
H23A H 0.217798 0.254507 0.212000 0.088 Uiso 1 1 calc R U . . .
H23B H 0.404433 0.242077 0.267068 0.088 Uiso 1 1 calc R U . . .
H23C H 0.330964 0.167280 0.202285 0.088 Uiso 1 1 calc R U . . .
C24 C -0.0970(3) 0.12230(12) 0.23965(10) 0.0620(5) Uani 1 1 d . . . . .
H24A H -0.173906 0.160318 0.215043 0.093 Uiso 1 1 calc R U . . .
H24B H -0.041582 0.077721 0.204530 0.093 Uiso 1 1 calc R U . . .
H24C H -0.198127 0.096077 0.271134 0.093 Uiso 1 1 calc R U . . .
C25 C 0.1910(3) 0.19720(11) 0.52000(9) 0.0558(4) Uani 1 1 d . . . . .
C26 C 0.0416(3) 0.16116(13) 0.56452(10) 0.0666(5) Uani 1 1 d . . . . .
H26A H -0.090732 0.130620 0.545051 0.080 Uiso 1 1 calc R U . . .
C27 C 0.0875(3) 0.17012(13) 0.63843(10) 0.0646(5) Uani 1 1 d . . . . .
H27A H -0.014168 0.145451 0.668275 0.078 Uiso 1 1 calc R U . . .
C28 C 0.2842(3) 0.21571(11) 0.66801(9) 0.0514(4) Uani 1 1 d . . . . .
C29 C 0.4340(3) 0.25160(12) 0.62244(9) 0.0580(4) Uani 1 1 d . . . . .
H29A H 0.566974 0.281979 0.641563 0.070 Uiso 1 1 calc R U . . .
C30 C 0.3873(3) 0.24258(12) 0.54859(9) 0.0606(5) Uani 1 1 d . . . . .
H30A H 0.488207 0.267107 0.518455 0.073 Uiso 1 1 calc R U . . .
C31 C 0.3378(3) 0.22462(10) 0.74667(8) 0.0493(4) Uani 1 1 d . . . . .
C32 C 0.2523(3) 0.19496(10) 0.85833(9) 0.0503(4) Uani 1 1 d . . . . .
C33 C 0.5700(3) 0.27809(11) 0.84228(9) 0.0509(4) Uani 1 1 d . . . . .
C34 C 0.7781(3) 0.32929(11) 0.87240(9) 0.0516(4) Uani 1 1 d . . . . .
C35 C 0.8275(3) 0.33959(13) 0.94614(10) 0.0626(5) Uani 1 1 d . . . . .
H35A H 0.729094 0.314463 0.976656 0.075 Uiso 1 1 calc R U . . .
C36 C 1.0220(4) 0.38693(14) 0.97442(11) 0.0724(6) Uani 1 1 d . . . . .
H36A H 1.053834 0.393783 1.023940 0.087 Uiso 1 1 calc R U . . .
C37 C 1.1689(4) 0.42402(13) 0.92970(12) 0.0731(6) Uani 1 1 d . . . . .
H37A H 1.299880 0.455793 0.949043 0.088 Uiso 1 1 calc R U . . .
C38 C 1.1227(3) 0.41429(13) 0.85637(12) 0.0697(5) Uani 1 1 d . . . . .
H38A H 1.222159 0.439498 0.826200 0.084 Uiso 1 1 calc R U . . .
C39 C 0.9279(3) 0.36693(12) 0.82766(10) 0.0616(5) Uani 1 1 d . . . . .
H39A H 0.896992 0.360241 0.778086 0.074 Uiso 1 1 calc R U . . .
C40 C 0.0983(3) 0.15474(11) 0.90736(9) 0.0549(4) Uani 1 1 d . . . . .
C41 C 0.1538(4) 0.16044(14) 0.98044(10) 0.0726(6) Uani 1 1 d . . . . .
H41A H 0.291899 0.187143 0.998337 0.087 Uiso 1 1 calc R U . . .
C42 C 0.0041(5) 0.12653(17) 1.02637(12) 0.0917(7) Uani 1 1 d . . . . .
H42A H 0.042184 0.130401 1.075200 0.110 Uiso 1 1 calc R U . . .
C43 C -0.2012(5) 0.08699(17) 1.00070(14) 0.0924(7) Uani 1 1 d . . . . .
H43A H -0.301738 0.064629 1.032108 0.111 Uiso 1 1 calc R U . . .
C44 C -0.2565(4) 0.08075(15) 0.92880(13) 0.0825(6) Uani 1 1 d . . . . .
H44A H -0.394953 0.053973 0.911287 0.099 Uiso 1 1 calc R U . . .
C45 C -0.1078(3) 0.11401(12) 0.88212(11) 0.0656(5) Uani 1 1 d . . . . .
H45A H -0.146346 0.109019 0.833218 0.079 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 0.0181 0.0091 '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 0.0311 0.0180 '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
C19 N1 C18 123.24(13) . . ?
C19 N1 H1A 118.4 . . ?
C18 N1 H1A 118.4 . . ?
C10 N2 C9 122.03(13) . . ?
C10 N2 C25 118.26(13) . . ?
C9 N2 C25 119.26(13) . . ?
C32 N3 C31 114.98(15) . . ?
C33 N4 C32 115.64(14) . . ?
C31 N5 C33 115.30(15) . . ?
C20 C1 C2 119.77(17) . . ?
C20 C1 H1B 120.1 . . ?
C2 C1 H1B 120.1 . . ?
C1 C2 C3 119.59(16) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 C4 122.29(16) . . ?
C2 C3 H3B 118.9 . . ?
C4 C3 H3B 118.9 . . ?
C3 C4 C19 117.00(15) . . ?
C3 C4 C5 123.57(14) . . ?
C19 C4 C5 119.27(13) . . ?
C4 C5 C6 110.46(13) . . ?
C4 C5 C22 111.20(15) . . ?
C6 C5 C22 110.71(15) . . ?
C4 C5 C21 107.50(14) . . ?
C6 C5 C21 108.06(14) . . ?
C22 C5 C21 108.79(17) . . ?
C7 C6 C18 116.94(14) . . ?
C7 C6 C5 121.56(14) . . ?
C18 C6 C5 121.26(14) . . ?
C8 C7 C6 122.02(15) . . ?
C8 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
C7 C8 C9 120.79(15) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
C8 C9 C17 120.19(15) . . ?
C8 C9 N2 118.46(14) . . ?
C17 C9 N2 121.35(14) . . ?
C15 C10 C11 119.31(16) . . ?
C15 C10 N2 120.04(14) . . ?
C11 C10 N2 120.64(15) . . ?
C12 C11 C10 121.21(18) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C13 C12 C11 120.24(18) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 118.71(18) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
C13 C14 C15 122.93(17) . . ?
C13 C14 H14A 118.5 . . ?
C15 C14 H14A 118.5 . . ?
C10 C15 C14 117.59(15) . . ?
C10 C15 C16 123.49(14) . . ?
C14 C15 C16 118.89(14) . . ?
C15 C16 C17 111.75(12) . . ?
C15 C16 C24 106.67(13) . . ?
C17 C16 C24 109.71(13) . . ?
C15 C16 C23 105.77(13) . . ?
C17 C16 C23 110.62(13) . . ?
C24 C16 C23 112.22(14) . . ?
C9 C17 C18 117.14(14) . . ?
C9 C17 C16 121.29(13) . . ?
C18 C17 C16 121.57(13) . . ?
N1 C18 C6 116.56(14) . . ?
N1 C18 C17 120.59(13) . . ?
C6 C18 C17 122.85(14) . . ?
N1 C19 C20 119.42(14) . . ?
N1 C19 C4 119.57(14) . . ?
C20 C19 C4 121.00(14) . . ?
C1 C20 C19 120.31(16) . . ?
C1 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C22 H22A 109.5 . . ?
C5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120.09(16) . . ?
C26 C25 N2 120.57(17) . . ?
C30 C25 N2 119.32(17) . . ?
C25 C26 C27 120.26(18) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C28 C27 C26 120.30(18) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C29 118.89(16) . . ?
C27 C28 C31 121.05(16) . . ?
C29 C28 C31 120.04(16) . . ?
C28 C29 C30 120.59(17) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
C25 C30 C29 119.87(17) . . ?
C25 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
N5 C31 N3 124.87(15) . . ?
N5 C31 C28 117.21(15) . . ?
N3 C31 C28 117.92(15) . . ?
N4 C32 N3 124.61(16) . . ?
N4 C32 C40 117.43(14) . . ?
N3 C32 C40 117.96(16) . . ?
N4 C33 N5 124.57(16) . . ?
N4 C33 C34 117.68(14) . . ?
N5 C33 C34 117.75(16) . . ?
C35 C34 C39 118.98(17) . . ?
C35 C34 C33 120.10(17) . . ?
C39 C34 C33 120.91(15) . . ?
C36 C35 C34 120.31(19) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C37 C36 C35 120.26(19) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C38 120.2(2) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C37 C38 C39 119.8(2) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C38 C39 C34 120.42(18) . . ?
C38 C39 H39A 119.8 . . ?
C34 C39 H39A 119.8 . . ?
C45 C40 C41 118.73(18) . . ?
C45 C40 C32 120.66(16) . . ?
C41 C40 C32 120.55(18) . . ?
C42 C41 C40 120.0(2) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42A 119.7 . . ?
C41 C42 H42A 119.7 . . ?
C44 C43 C42 119.7(2) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C45 120.3(2) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C44 C45 C40 120.64(19) . . ?
C44 C45 H45A 119.7 . . ?
C40 C45 H45A 119.7 . . ?
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 C19 1.3824(19) . ?
N1 C18 1.396(2) . ?
N1 H1A 0.8600 . ?
N2 C10 1.400(2) . ?
N2 C9 1.404(2) . ?
N2 C25 1.440(2) . ?
N3 C32 1.340(2) . ?
N3 C31 1.342(2) . ?
N4 C33 1.335(2) . ?
N4 C32 1.337(2) . ?
N5 C31 1.337(2) . ?
N5 C33 1.338(2) . ?
C1 C20 1.377(2) . ?
C1 C2 1.378(3) . ?
C1 H1B 0.9300 . ?
C2 C3 1.381(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.391(2) . ?
C3 H3B 0.9300 . ?
C4 C19 1.394(2) . ?
C4 C5 1.521(2) . ?
C5 C6 1.536(2) . ?
C5 C22 1.537(2) . ?
C5 C21 1.546(3) . ?
C6 C7 1.383(2) . ?
C6 C18 1.404(2) . ?
C7 C8 1.370(2) . ?
C7 H7A 0.9300 . ?
C8 C9 1.394(2) . ?
C8 H8A 0.9300 . ?
C9 C17 1.401(2) . ?
C10 C15 1.387(2) . ?
C10 C11 1.398(2) . ?
C11 C12 1.370(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.368(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.373(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.394(2) . ?
C14 H14A 0.9300 . ?
C15 C16 1.528(2) . ?
C16 C17 1.538(2) . ?
C16 C24 1.550(2) . ?
C16 C23 1.551(2) . ?
C17 C18 1.415(2) . ?
C19 C20 1.392(2) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.374(3) . ?
C25 C30 1.378(3) . ?
C26 C27 1.388(2) . ?
C26 H26A 0.9300 . ?
C27 C28 1.387(3) . ?
C27 H27A 0.9300 . ?
C28 C29 1.387(2) . ?
C28 C31 1.483(2) . ?
C29 C30 1.387(2) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C32 C40 1.478(2) . ?
C33 C34 1.479(2) . ?
C34 C35 1.387(2) . ?
C34 C39 1.389(3) . ?
C35 C36 1.379(3) . ?
C35 H35A 0.9300 . ?
C36 C37 1.374(3) . ?
C36 H36A 0.9300 . ?
C37 C38 1.377(3) . ?
C37 H37A 0.9300 . ?
C38 C39 1.383(3) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C45 1.384(3) . ?
C40 C41 1.390(2) . ?
C41 C42 1.378(3) . ?
C41 H41A 0.9300 . ?
C42 C43 1.377(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.367(3) . ?
C43 H43A 0.9300 . ?
C44 C45 1.380(3) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
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
C20 C1 C2 C3 0.8(3) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C3 C4 C19 -0.5(3) . . . . ?
C2 C3 C4 C5 174.98(18) . . . . ?
C3 C4 C5 C6 156.52(16) . . . . ?
C19 C4 C5 C6 -28.1(2) . . . . ?
C3 C4 C5 C22 33.2(2) . . . . ?
C19 C4 C5 C22 -151.43(17) . . . . ?
C3 C4 C5 C21 -85.8(2) . . . . ?
C19 C4 C5 C21 89.59(18) . . . . ?
C4 C5 C6 C7 -159.53(16) . . . . ?
C22 C5 C6 C7 -35.9(2) . . . . ?
C21 C5 C6 C7 83.1(2) . . . . ?
C4 C5 C6 C18 26.3(2) . . . . ?
C22 C5 C6 C18 149.91(17) . . . . ?
C21 C5 C6 C18 -91.05(19) . . . . ?
C18 C6 C7 C8 -0.9(3) . . . . ?
C5 C6 C7 C8 -175.34(17) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C7 C8 C9 C17 1.2(3) . . . . ?
C7 C8 C9 N2 -178.07(18) . . . . ?
C10 N2 C9 C8 179.75(17) . . . . ?
C25 N2 C9 C8 -8.1(3) . . . . ?
C10 N2 C9 C17 0.5(3) . . . . ?
C25 N2 C9 C17 172.67(16) . . . . ?
C9 N2 C10 C15 -2.3(3) . . . . ?
C25 N2 C10 C15 -174.55(16) . . . . ?
C9 N2 C10 C11 178.42(19) . . . . ?
C25 N2 C10 C11 6.2(3) . . . . ?
C15 C10 C11 C12 0.7(3) . . . . ?
N2 C10 C11 C12 180.0(2) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C11 C10 C15 C14 -0.1(3) . . . . ?
N2 C10 C15 C14 -179.32(16) . . . . ?
C11 C10 C15 C16 -178.39(17) . . . . ?
N2 C10 C15 C16 2.4(3) . . . . ?
C13 C14 C15 C10 -0.4(3) . . . . ?
C13 C14 C15 C16 178.02(18) . . . . ?
C10 C15 C16 C17 -0.6(2) . . . . ?
C14 C15 C16 C17 -178.94(14) . . . . ?
C10 C15 C16 C24 -120.54(17) . . . . ?
C14 C15 C16 C24 61.16(19) . . . . ?
C10 C15 C16 C23 119.80(17) . . . . ?
C14 C15 C16 C23 -58.50(19) . . . . ?
C8 C9 C17 C18 1.0(2) . . . . ?
N2 C9 C17 C18 -179.81(15) . . . . ?
C8 C9 C17 C16 -177.96(16) . . . . ?
N2 C9 C17 C16 1.2(2) . . . . ?
C15 C16 C17 C9 -1.1(2) . . . . ?
C24 C16 C17 C9 116.95(17) . . . . ?
C23 C16 C17 C9 -118.71(16) . . . . ?
C15 C16 C17 C18 179.95(14) . . . . ?
C24 C16 C17 C18 -61.95(19) . . . . ?
C23 C16 C17 C18 62.38(19) . . . . ?
C19 N1 C18 C6 -22.3(2) . . . . ?
C19 N1 C18 C17 156.99(16) . . . . ?
C7 C6 C18 N1 -177.49(16) . . . . ?
C5 C6 C18 N1 -3.0(2) . . . . ?
C7 C6 C18 C17 3.2(2) . . . . ?
C5 C6 C18 C17 177.64(15) . . . . ?
C9 C17 C18 N1 177.48(15) . . . . ?
C16 C17 C18 N1 -3.6(2) . . . . ?
C9 C17 C18 C6 -3.2(2) . . . . ?
C16 C17 C18 C6 175.71(14) . . . . ?
C18 N1 C19 C20 -158.47(16) . . . . ?
C18 N1 C19 C4 20.5(2) . . . . ?
C3 C4 C19 N1 -177.14(16) . . . . ?
C5 C4 C19 N1 7.2(2) . . . . ?
C3 C4 C19 C20 1.9(2) . . . . ?
C5 C4 C19 C20 -173.83(16) . . . . ?
C2 C1 C20 C19 0.5(3) . . . . ?
N1 C19 C20 C1 177.08(17) . . . . ?
C4 C19 C20 C1 -1.9(3) . . . . ?
C10 N2 C25 C26 -95.3(2) . . . . ?
C9 N2 C25 C26 92.3(2) . . . . ?
C10 N2 C25 C30 83.6(2) . . . . ?
C9 N2 C25 C30 -88.9(2) . . . . ?
C30 C25 C26 C27 -0.1(3) . . . . ?
N2 C25 C26 C27 178.77(17) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C26 C27 C28 C31 -178.90(17) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C31 C28 C29 C30 179.02(15) . . . . ?
C26 C25 C30 C29 0.2(3) . . . . ?
N2 C25 C30 C29 -178.68(15) . . . . ?
C28 C29 C30 C25 -0.4(3) . . . . ?
C33 N5 C31 N3 0.9(2) . . . . ?
C33 N5 C31 C28 -179.06(13) . . . . ?
C32 N3 C31 N5 0.4(2) . . . . ?
C32 N3 C31 C28 -179.67(13) . . . . ?
C27 C28 C31 N5 -177.17(16) . . . . ?
C29 C28 C31 N5 4.3(2) . . . . ?
C27 C28 C31 N3 2.9(2) . . . . ?
C29 C28 C31 N3 -175.66(15) . . . . ?
C33 N4 C32 N3 1.4(2) . . . . ?
C33 N4 C32 C40 -178.00(14) . . . . ?
C31 N3 C32 N4 -1.6(2) . . . . ?
C31 N3 C32 C40 177.77(14) . . . . ?
C32 N4 C33 N5 0.1(2) . . . . ?
C32 N4 C33 C34 179.96(14) . . . . ?
C31 N5 C33 N4 -1.1(2) . . . . ?
C31 N5 C33 C34 179.00(14) . . . . ?
N4 C33 C34 C35 -2.3(2) . . . . ?
N5 C33 C34 C35 177.61(15) . . . . ?
N4 C33 C34 C39 177.06(15) . . . . ?
N5 C33 C34 C39 -3.1(2) . . . . ?
C39 C34 C35 C36 0.3(3) . . . . ?
C33 C34 C35 C36 179.68(16) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C37 C38 C39 C34 0.2(3) . . . . ?
C35 C34 C39 C38 -0.3(3) . . . . ?
C33 C34 C39 C38 -179.65(15) . . . . ?
N4 C32 C40 C45 173.54(15) . . . . ?
N3 C32 C40 C45 -5.9(2) . . . . ?
N4 C32 C40 C41 -3.6(2) . . . . ?
N3 C32 C40 C41 176.96(16) . . . . ?
C45 C40 C41 C42 -0.5(3) . . . . ?
C32 C40 C41 C42 176.71(19) . . . . ?
C40 C41 C42 C43 -0.1(4) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C42 C43 C44 C45 -0.1(4) . . . . ?
C43 C44 C45 C40 -0.6(3) . . . . ?
C41 C40 C45 C44 0.9(3) . . . . ?
C32 C40 C45 C44 -176.36(17) . . . . ?
