#------------------------------------------------------------------------------
#$Date: 2022-05-03 01:22:27 +0300 (Tue, 03 May 2022) $
#$Revision: 274803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/68/1566887.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_1566887
loop_
_publ_author_name
'Meng, Guoyun'
'Zhang, Dongdong'
'Wei, Jinbei'
'Zhang, Yuewei'
'Huang, Tianyu'
'Liu, Ziyang'
'Yin, Chen'
'Hong, Xiangchen'
'Wang, Xiang'
'Zeng, Xuan'
'Yang, Dezhi'
'Ma, Dongge'
'Li, Guomeng'
'Duan, Lian'
_publ_section_title
;
 Highly efficient and stable deep-blue OLEDs based on narrowband emitters
 featuring an orthogonal spiro-configured indolo[3,2,1-de]acridine
 structure
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01543A
_journal_year                    2022
_chemical_formula_sum            'C29 H18 N'
_chemical_formula_weight         380.44
_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-2018/3
_audit_update_record
;
2021-09-05 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                105.478(7)
_cell_angle_beta                 90.206(7)
_cell_angle_gamma                96.312(8)
_cell_formula_units_Z            4
_cell_length_a                   8.4867(18)
_cell_length_b                   12.972(3)
_cell_length_c                   18.128(4)
_cell_measurement_reflns_used    5065
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.25
_cell_volume                     1910.5(7)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23393
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.439
_diffrn_reflns_theta_min         1.640
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       cubic
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         9486
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0555
_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)+(0.0796P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5807
_reflns_number_total             9486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01543a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1910.6(7)
_cod_database_code               1566887
_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   0.985
_shelx_estimated_absorpt_t_max   0.992
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 0.75688(17) 0.51586(11) 0.58665(7) 0.0288(3) Uani 1 1 d . . . . .
N2 N 0.68597(17) 0.51328(11) 0.88391(7) 0.0291(3) Uani 1 1 d . . . . .
C11 C 0.63868(18) 0.43590(12) 0.67483(9) 0.0233(3) Uani 1 1 d . . . . .
C10 C 0.74194(19) 0.52536(13) 0.66469(9) 0.0244(4) Uani 1 1 d . . . . .
C13 C 0.69305(19) 0.50959(13) 0.80652(9) 0.0239(3) Uani 1 1 d . . . . .
C9 C 0.81391(19) 0.61156(12) 0.72234(9) 0.0238(3) Uani 1 1 d . . . . .
C12 C 0.61800(18) 0.42416(12) 0.74931(9) 0.0227(3) Uani 1 1 d . . . . .
C8 C 0.92485(19) 0.70017(12) 0.70094(9) 0.0250(4) Uani 1 1 d . . . . .
C44 C 0.5073(2) 0.22167(13) 0.71955(9) 0.0268(4) Uani 1 1 d . . . . .
C14 C 0.78317(19) 0.60421(12) 0.79729(9) 0.0241(3) Uani 1 1 d . . . . .
C32 C 1.0961(2) 0.70393(14) 0.72931(9) 0.0290(4) Uani 1 1 d . . . . .
C45 C 0.51857(19) 0.33395(12) 0.77481(9) 0.0240(4) Uani 1 1 d . . . . .
C21 C 0.8923(2) 0.81598(13) 0.73877(9) 0.0281(4) Uani 1 1 d . . . . .
C46 C 0.34242(19) 0.35078(13) 0.78361(9) 0.0266(4) Uani 1 1 d . . . . .
C53 C 0.6606(2) 0.41566(13) 0.90542(9) 0.0275(4) Uani 1 1 d . . . . .
C7 C 0.9250(2) 0.68516(13) 0.61368(9) 0.0269(4) Uani 1 1 d . . . . .
C52 C 0.58153(19) 0.32636(13) 0.85325(9) 0.0262(4) Uani 1 1 d . . . . .
C34 C 0.5801(2) 0.37556(13) 0.59849(9) 0.0268(4) Uani 1 1 d . . . . .
C16 C 0.7589(2) 0.61286(13) 0.92597(10) 0.0308(4) Uani 1 1 d . . . . .
C6 C 0.8496(2) 0.59549(13) 0.56076(9) 0.0288(4) Uani 1 1 d . . . . .
C15 C 0.8229(2) 0.67107(13) 0.87511(9) 0.0294(4) Uani 1 1 d . . . . .
C26 C 1.0302(2) 0.87870(14) 0.77390(10) 0.0343(4) Uani 1 1 d . . . . .
C39 C 0.6274(2) 0.16520(14) 0.68506(10) 0.0344(4) Uani 1 1 d . . . . .
H39A H 0.732397 0.196072 0.692743 0.041 Uiso 1 1 calc R U . . .
C33 C 0.6588(2) 0.42521(14) 0.54611(10) 0.0306(4) Uani 1 1 d . . . . .
C47 C 0.2478(2) 0.25644(14) 0.74697(10) 0.0316(4) Uani 1 1 d . . . . .
C50 C 0.2764(2) 0.44059(14) 0.82463(10) 0.0330(4) Uani 1 1 d . . . . .
H50A H 0.340368 0.503176 0.849729 0.040 Uiso 1 1 calc R U . . .
C27 C 1.1558(2) 0.80831(15) 0.76873(10) 0.0357(4) Uani 1 1 d . . . . .
C57 C 0.5551(2) 0.23065(14) 0.87536(10) 0.0348(4) Uani 1 1 d . . . . .
H57A H 0.500477 0.170652 0.841245 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3496(2) 0.17533(14) 0.70795(10) 0.0323(4) Uani 1 1 d . . . . .
C38 C 0.4643(2) 0.28876(15) 0.56998(11) 0.0374(4) Uani 1 1 d . . . . .
H38A H 0.406361 0.258049 0.603766 0.045 Uiso 1 1 calc R U . . .
C31 C 1.1887(2) 0.62066(16) 0.71842(11) 0.0397(5) Uani 1 1 d . . . . .
H31A H 1.148274 0.551016 0.691790 0.048 Uiso 1 1 calc R U . . .
C22 C 0.7529(2) 0.86160(15) 0.74000(11) 0.0390(5) Uani 1 1 d . . . . .
H22A H 0.661355 0.820647 0.715424 0.047 Uiso 1 1 calc R U . . .
C2 C 1.0100(2) 0.76477(15) 0.58569(10) 0.0374(4) Uani 1 1 d . . . . .
H2A H 1.060091 0.825446 0.620961 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7626(2) 0.65728(15) 1.00463(10) 0.0417(5) Uani 1 1 d . . . . .
H17A H 0.714566 0.618976 1.036804 0.050 Uiso 1 1 calc R U . . .
C51 C 0.1119(2) 0.43519(17) 0.82751(11) 0.0430(5) Uani 1 1 d . . . . .
H51A H 0.065020 0.494939 0.854460 0.052 Uiso 1 1 calc R U . . .
C54 C 0.7211(2) 0.40557(16) 0.97457(11) 0.0418(5) Uani 1 1 d . . . . .
H54A H 0.780836 0.464008 1.007847 0.050 Uiso 1 1 calc R U . . .
C3 C 1.0236(2) 0.75838(16) 0.50910(11) 0.0388(5) Uani 1 1 d . . . . .
C56 C 0.6062(3) 0.22084(15) 0.94535(11) 0.0426(5) Uani 1 1 d . . . . .
C48 C 0.0838(2) 0.25162(17) 0.75022(12) 0.0428(5) Uani 1 1 d . . . . .
H48A H 0.019560 0.188889 0.725654 0.051 Uiso 1 1 calc R U . . .
C25 C 1.0276(3) 0.98720(16) 0.81025(12) 0.0503(6) Uani 1 1 d . . . . .
H25A H 1.119958 1.029485 0.832677 0.060 Uiso 1 1 calc R U . . .
C20 C 0.8980(3) 0.77476(15) 0.90767(11) 0.0464(5) Uani 1 1 d . . . . .
H20A H 0.942125 0.815567 0.876203 0.056 Uiso 1 1 calc R U . . .
C42 C 0.3131(2) 0.07067(15) 0.66285(12) 0.0463(5) Uani 1 1 d . . . . .
H42A H 0.208503 0.038809 0.656028 0.056 Uiso 1 1 calc R U . . .
C49 C 0.0180(2) 0.34168(18) 0.79059(12) 0.0483(5) Uani 1 1 d . . . . .
H49A H -0.091721 0.339349 0.792989 0.058 Uiso 1 1 calc R U . . .
C37 C 0.4351(3) 0.24838(17) 0.49295(11) 0.0472(5) Uani 1 1 d . . . . .
H37A H 0.357857 0.190317 0.474383 0.057 Uiso 1 1 calc R U . . .
C40 C 0.5891(3) 0.06105(15) 0.63844(12) 0.0465(5) Uani 1 1 d . . . . .
H40A H 0.669173 0.022638 0.613973 0.056 Uiso 1 1 calc R U . . .
C5 C 0.8655(3) 0.58683(17) 0.48315(11) 0.0540(6) Uani 1 1 d D . . . .
C55 C 0.6927(3) 0.30967(16) 0.99375(11) 0.0480(5) Uani 1 1 d . . . . .
H55A H 0.732649 0.304544 1.040321 0.058 Uiso 1 1 calc R U . . .
C23 C 0.7507(3) 0.96904(16) 0.77822(13) 0.0527(6) Uani 1 1 d . . . . .
H23A H 0.656188 0.999716 0.780732 0.063 Uiso 1 1 calc R U . . .
C4 C 0.9520(3) 0.66709(17) 0.45846(11) 0.0520(6) Uani 1 1 d . . . . .
H4A H 0.961825 0.658916 0.406189 0.062 Uiso 1 1 calc R U . . .
C41 C 0.4341(3) 0.01424(16) 0.62814(13) 0.0535(6) Uani 1 1 d . . . . .
H41A H 0.410636 -0.055913 0.597585 0.064 Uiso 1 1 calc R U . . .
C28 C 1.3098(2) 0.8299(2) 0.79967(13) 0.0551(6) Uani 1 1 d . . . . .
H28A H 1.350119 0.899251 0.826874 0.066 Uiso 1 1 calc R U . . .
C18 C 0.8386(3) 0.75876(16) 1.03364(11) 0.0531(6) Uani 1 1 d . . . . .
H18A H 0.844222 0.789134 1.086339 0.064 Uiso 1 1 calc R U . . .
C30 C 1.3436(3) 0.6427(2) 0.74794(13) 0.0555(6) Uani 1 1 d . . . . .
H30A H 1.408610 0.587768 0.739966 0.067 Uiso 1 1 calc R U . . .
C24 C 0.8877(3) 1.03138(17) 0.81276(13) 0.0585(7) Uani 1 1 d . . . . .
H24A H 0.884725 1.103695 0.837831 0.070 Uiso 1 1 calc R U . . .
C19 C 0.9073(3) 0.81717(17) 0.98600(12) 0.0587(7) Uani 1 1 d . . . . .
H19A H 0.960167 0.885580 1.007034 0.070 Uiso 1 1 calc R U . . .
C35 C 0.6309(3) 0.38204(19) 0.46801(12) 0.0564(6) Uani 1 1 d D . . . .
C36 C 0.5202(3) 0.29379(19) 0.44304(12) 0.0634(7) Uani 1 1 d . . . . .
H36A H 0.502195 0.263817 0.390657 0.076 Uiso 1 1 calc R U . . .
C29 C 1.4017(3) 0.7456(2) 0.78905(14) 0.0638(7) Uani 1 1 d . . . . .
H29A H 1.504445 0.758666 0.810023 0.077 Uiso 1 1 calc R U . . .
C1 C 1.1161(3) 0.84573(18) 0.48132(13) 0.0635(7) Uani 1 1 d . . . . .
H1A H 1.157691 0.903227 0.524478 0.095 Uiso 1 1 calc R U . . .
H1B H 1.202070 0.816941 0.451319 0.095 Uiso 1 1 calc R U . . .
H1C H 1.047597 0.872743 0.450433 0.095 Uiso 1 1 calc R U . . .
C58 C 0.5666(3) 0.11688(17) 0.96828(14) 0.0691(8) Uani 1 1 d . . . . .
H58A H 0.506164 0.064691 0.927497 0.104 Uiso 1 1 calc R U . . .
H58B H 0.662969 0.089724 0.978184 0.104 Uiso 1 1 calc R U . . .
H58C H 0.505565 0.130484 1.013657 0.104 Uiso 1 1 calc R U . . .
H5 H 0.852(3) 0.5206(11) 0.4392(9) 0.111(10) Uiso 1 1 d D . . . .
H35 H 0.678(2) 0.4039(17) 0.4233(7) 0.091(8) Uiso 1 1 d 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'
N N 0.0061 0.0033 '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'
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
C33 N1 C10 108.39(13) . . ?
C33 N1 C6 130.45(14) . . ?
C10 N1 C6 120.95(14) . . ?
C16 N2 C13 108.18(13) . . ?
C16 N2 C53 128.78(14) . . ?
C13 N2 C53 119.21(13) . . ?
C12 C11 C10 118.89(14) . . ?
C12 C11 C34 135.52(15) . . ?
C10 C11 C34 105.58(13) . . ?
C9 C10 N1 124.06(14) . . ?
C9 C10 C11 126.54(14) . . ?
N1 C10 C11 109.37(14) . . ?
C12 C13 N2 122.55(14) . . ?
C12 C13 C14 127.39(15) . . ?
N2 C13 C14 110.06(14) . . ?
C10 C9 C14 114.42(14) . . ?
C10 C9 C8 119.54(14) . . ?
C14 C9 C8 125.92(14) . . ?
C13 C12 C11 113.85(14) . . ?
C13 C12 C45 117.25(13) . . ?
C11 C12 C45 128.82(14) . . ?
C32 C8 C21 100.62(13) . . ?
C32 C8 C9 112.06(13) . . ?
C21 C8 C9 115.75(13) . . ?
C32 C8 C7 108.14(13) . . ?
C21 C8 C7 107.64(12) . . ?
C9 C8 C7 111.85(13) . . ?
C39 C44 C43 120.56(16) . . ?
C39 C44 C45 128.91(15) . . ?
C43 C44 C45 110.50(14) . . ?
C9 C14 C13 118.39(14) . . ?
C9 C14 C15 136.52(15) . . ?
C13 C14 C15 105.08(13) . . ?
C31 C32 C27 121.04(17) . . ?
C31 C32 C8 128.28(16) . . ?
C27 C32 C8 110.66(15) . . ?
C44 C45 C46 101.25(13) . . ?
C44 C45 C12 116.26(13) . . ?
C46 C45 C12 113.24(13) . . ?
C44 C45 C52 107.73(13) . . ?
C46 C45 C52 106.94(12) . . ?
C12 C45 C52 110.66(13) . . ?
C22 C21 C26 120.04(17) . . ?
C22 C21 C8 129.09(16) . . ?
C26 C21 C8 110.85(15) . . ?
C50 C46 C47 121.12(16) . . ?
C50 C46 C45 128.67(16) . . ?
C47 C46 C45 110.09(15) . . ?
C52 C53 C54 119.82(16) . . ?
C52 C53 N2 117.98(14) . . ?
C54 C53 N2 122.08(16) . . ?
C6 C7 C2 117.73(15) . . ?
C6 C7 C8 123.71(14) . . ?
C2 C7 C8 118.53(15) . . ?
C53 C52 C57 117.61(16) . . ?
C53 C52 C45 121.06(14) . . ?
C57 C52 C45 121.28(15) . . ?
C38 C34 C33 118.39(16) . . ?
C38 C34 C11 134.16(16) . . ?
C33 C34 C11 107.35(14) . . ?
C17 C16 N2 128.37(16) . . ?
C17 C16 C15 122.28(16) . . ?
N2 C16 C15 109.17(14) . . ?
C7 C6 C5 119.06(16) . . ?
C7 C6 N1 119.47(14) . . ?
C5 C6 N1 121.47(16) . . ?
C20 C15 C16 117.04(16) . . ?
C20 C15 C14 135.56(16) . . ?
C16 C15 C14 107.30(14) . . ?
C25 C26 C21 120.22(19) . . ?
C25 C26 C27 131.36(19) . . ?
C21 C26 C27 108.26(15) . . ?
C44 C39 C40 118.89(18) . . ?
C44 C39 H39A 120.6 . . ?
C40 C39 H39A 120.6 . . ?
C35 C33 N1 130.63(17) . . ?
C35 C33 C34 120.29(17) . . ?
N1 C33 C34 109.08(14) . . ?
C48 C47 C46 120.11(17) . . ?
C48 C47 C43 130.75(17) . . ?
C46 C47 C43 109.13(15) . . ?
C46 C50 C51 118.43(18) . . ?
C46 C50 H50A 120.8 . . ?
C51 C50 H50A 120.8 . . ?
C32 C27 C28 120.17(19) . . ?
C32 C27 C26 109.10(16) . . ?
C28 C27 C26 130.60(19) . . ?
C56 C57 C52 123.26(18) . . ?
C56 C57 H57A 118.4 . . ?
C52 C57 H57A 118.4 . . ?
C42 C43 C44 120.09(17) . . ?
C42 C43 C47 131.44(17) . . ?
C44 C43 C47 108.41(15) . . ?
C37 C38 C34 120.65(18) . . ?
C37 C38 H38A 119.7 . . ?
C34 C38 H38A 119.7 . . ?
C32 C31 C30 118.7(2) . . ?
C32 C31 H31A 120.6 . . ?
C30 C31 H31A 120.6 . . ?
C21 C22 C23 119.22(19) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C3 C2 C7 123.78(18) . . ?
C3 C2 H2A 118.1 . . ?
C7 C2 H2A 118.1 . . ?
C18 C17 C16 118.29(17) . . ?
C18 C17 H17A 120.9 . . ?
C16 C17 H17A 120.9 . . ?
C49 C51 C50 120.37(18) . . ?
C49 C51 H51A 119.8 . . ?
C50 C51 H51A 119.8 . . ?
C55 C54 C53 120.35(18) . . ?
C55 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C4 C3 C2 116.88(17) . . ?
C4 C3 C1 120.93(17) . . ?
C2 C3 C1 122.17(18) . . ?
C55 C56 C57 117.31(17) . . ?
C55 C56 C58 121.54(18) . . ?
C57 C56 C58 121.14(19) . . ?
C49 C48 C47 118.69(19) . . ?
C49 C48 H48A 120.7 . . ?
C47 C48 H48A 120.7 . . ?
C24 C25 C26 119.4(2) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C19 C20 C15 120.58(18) . . ?
C19 C20 H20A 119.7 . . ?
C15 C20 H20A 119.7 . . ?
C41 C42 C43 119.15(19) . . ?
C41 C42 H42A 120.4 . . ?
C43 C42 H42A 120.4 . . ?
C48 C49 C51 121.27(18) . . ?
C48 C49 H49A 119.4 . . ?
C51 C49 H49A 119.4 . . ?
C38 C37 C36 119.75(19) . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
C41 C40 C39 120.73(19) . . ?
C41 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C4 C5 C6 120.96(19) . . ?
C4 C5 H5 107.6(13) . . ?
C6 C5 H5 128.7(14) . . ?
C54 C55 C56 121.42(18) . . ?
C54 C55 H55A 119.3 . . ?
C56 C55 H55A 119.3 . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C3 C4 C5 121.54(18) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
C40 C41 C42 120.54(18) . . ?
C40 C41 H41A 119.7 . . ?
C42 C41 H41A 119.7 . . ?
C29 C28 C27 118.4(2) . . ?
C29 C28 H28A 120.8 . . ?
C27 C28 H28A 120.8 . . ?
C17 C18 C19 121.19(18) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C29 C30 C31 120.4(2) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C20 C19 C18 120.52(19) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C36 C35 C33 118.65(19) . . ?
C36 C35 H35 110.1(12) . . ?
C33 C35 H35 131.3(12) . . ?
C37 C36 C35 122.0(2) . . ?
C37 C36 H36A 119.0 . . ?
C35 C36 H36A 119.0 . . ?
C30 C29 C28 121.2(2) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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 C33 1.391(2) . ?
N1 C10 1.395(2) . ?
N1 C6 1.410(2) . ?
N2 C16 1.389(2) . ?
N2 C13 1.393(2) . ?
N2 C53 1.416(2) . ?
C11 C12 1.408(2) . ?
C11 C10 1.428(2) . ?
C11 C34 1.451(2) . ?
C10 C9 1.392(2) . ?
C13 C12 1.391(2) . ?
C13 C14 1.422(2) . ?
C9 C14 1.410(2) . ?
C9 C8 1.537(2) . ?
C12 C45 1.539(2) . ?
C8 C32 1.531(2) . ?
C8 C21 1.532(2) . ?
C8 C7 1.541(2) . ?
C44 C39 1.375(2) . ?
C44 C43 1.397(2) . ?
C44 C45 1.525(2) . ?
C14 C15 1.461(2) . ?
C32 C31 1.378(2) . ?
C32 C27 1.389(2) . ?
C45 C46 1.537(2) . ?
C45 C52 1.549(2) . ?
C21 C22 1.377(3) . ?
C21 C26 1.395(2) . ?
C46 C50 1.381(2) . ?
C46 C47 1.389(2) . ?
C53 C52 1.388(2) . ?
C53 C54 1.396(2) . ?
C7 C6 1.385(2) . ?
C7 C2 1.401(2) . ?
C52 C57 1.399(2) . ?
C34 C38 1.394(2) . ?
C34 C33 1.414(2) . ?
C16 C17 1.387(2) . ?
C16 C15 1.414(2) . ?
C6 C5 1.390(2) . ?
C15 C20 1.396(2) . ?
C26 C25 1.388(3) . ?
C26 C27 1.465(3) . ?
C39 C40 1.392(3) . ?
C39 H39A 0.9300 . ?
C33 C35 1.385(3) . ?
C47 C48 1.388(2) . ?
C47 C43 1.470(2) . ?
C50 C51 1.392(3) . ?
C50 H50A 0.9300 . ?
C27 C28 1.390(3) . ?
C57 C56 1.381(3) . ?
C57 H57A 0.9300 . ?
C43 C42 1.386(2) . ?
C38 C37 1.366(3) . ?
C38 H38A 0.9300 . ?
C31 C30 1.388(3) . ?
C31 H31A 0.9300 . ?
C22 C23 1.383(3) . ?
C22 H22A 0.9300 . ?
C2 C3 1.375(2) . ?
C2 H2A 0.9300 . ?
C17 C18 1.366(3) . ?
C17 H17A 0.9300 . ?
C51 C49 1.380(3) . ?
C51 H51A 0.9300 . ?
C54 C55 1.376(3) . ?
C54 H54A 0.9300 . ?
C3 C4 1.368(3) . ?
C3 C1 1.505(3) . ?
C56 C55 1.381(3) . ?
C56 C58 1.518(3) . ?
C48 C49 1.379(3) . ?
C48 H48A 0.9300 . ?
C25 C24 1.370(3) . ?
C25 H25A 0.9300 . ?
C20 C19 1.378(3) . ?
C20 H20A 0.9300 . ?
C42 C41 1.382(3) . ?
C42 H42A 0.9300 . ?
C49 H49A 0.9300 . ?
C37 C36 1.372(3) . ?
C37 H37A 0.9300 . ?
C40 C41 1.377(3) . ?
C40 H40A 0.9300 . ?
C5 C4 1.381(3) . ?
C5 H5 0.9997(10) . ?
C55 H55A 0.9300 . ?
C23 C24 1.384(3) . ?
C23 H23A 0.9300 . ?
C4 H4A 0.9300 . ?
C41 H41A 0.9300 . ?
C28 C29 1.384(3) . ?
C28 H28A 0.9300 . ?
C18 C19 1.384(3) . ?
C18 H18A 0.9300 . ?
C30 C29 1.379(3) . ?
C30 H30A 0.9300 . ?
C24 H24A 0.9300 . ?
C19 H19A 0.9300 . ?
C35 C36 1.372(3) . ?
C35 H35 0.9998(10) . ?
C36 H36A 0.9300 . ?
C29 H29A 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
