#------------------------------------------------------------------------------
#$Date: 2022-04-04 03:23:55 +0300 (Mon, 04 Apr 2022) $
#$Revision: 274291 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/67/1566738.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_1566738
loop_
_publ_author_name
'Dey, Suvendu'
'Hasan, Monirul'
'Shukla, Atul'
'Acharya, Nirmalya'
'Upadhyay, Manoj'
'Lo, Shih-Chun'
'Namdas, Ebinazar B.'
'Ray, Debdas'
_publ_section_title
;
 Thermally Activated Delayed Fluorescence and Room-Temperature
 Phosphorescence in Asymmetric Phenoxazine-Quinoline (D2--A) Conjugates
 and Dual Electroluminescence
;
_journal_issue                   12
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              5649
_journal_page_last               5657
_journal_paper_doi               10.1021/acs.jpcc.2c00512
_journal_volume                  126
_journal_year                    2022
_chemical_formula_sum            'C46 H31 N3 O2'
_chemical_formula_weight         657.74
_chemical_melting_point          308
_chemical_name_common
10,10'-(7-methyl-2,4-diphenylquinoline-6,8-diyl)bis(10H-phenoxazine)
_chemical_name_systematic
10,10'-(7-methyl-2,4-diphenylquinoline-6,8-diyl)bis(10H-phenoxazine)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.479(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1514(12)
_cell_length_b                   26.995(2)
_cell_length_c                   10.6400(10)
_cell_measurement_reflns_used    4259
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.27
_cell_volume                     3442.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            65256
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         1.859
_diffrn_source                   X-ray
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.468
_exptl_crystal_size_min          0.392
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0115(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0671
_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)+(0.1000P)²+0.4521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.2335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3453
_reflns_number_total             7092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jp2c00512_si_002.cif
_cod_data_source_block           DPQM
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3442.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        C46H31N3O2
_cod_database_code               1566738
_shelx_shelxl_version_number     2014/7
_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   0.980
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.4526(2) 0.65291(9) 0.4943(2) 0.0522(6) Uani 1 1 d . . . . .
O2 O -0.0356(2) 0.51154(9) 0.8389(2) 0.0785(7) Uani 1 1 d . . . . .
N2 N 0.2764(2) 0.60597(9) 0.3369(2) 0.0588(7) Uani 1 1 d . . . . .
N3 N 0.1181(2) 0.56088(9) 0.7141(2) 0.0554(6) Uani 1 1 d . . . . .
O1 O 0.2225(3) 0.59233(11) 0.0722(2) 0.0937(9) Uani 1 1 d . . . . .
C4 C 0.4489(2) 0.66657(10) 0.7585(2) 0.0469(7) Uani 1 1 d . . . . .
C2 C 0.5313(2) 0.67832(10) 0.5687(3) 0.0495(7) Uani 1 1 d . . . . .
C9 C 0.3684(2) 0.63309(10) 0.5508(3) 0.0487(7) Uani 1 1 d . . . . .
C17 C 0.4440(2) 0.67435(10) 0.8956(3) 0.0507(7) Uani 1 1 d . . . . .
C10 C 0.3651(2) 0.63747(10) 0.6817(3) 0.0489(7) Uani 1 1 d . . . . .
C3 C 0.5304(2) 0.68667(10) 0.6998(3) 0.0527(7) Uani 1 1 d . . . . .
H3 H 0.5858 0.7061 0.7465 0.063 Uiso 1 1 calc R U . . .
C6 C 0.2003(2) 0.58625(11) 0.6561(3) 0.0536(7) Uani 1 1 d . . . . .
C23 C 0.6236(2) 0.69815(11) 0.5081(3) 0.0524(7) Uani 1 1 d . . . . .
C8 C 0.2810(3) 0.60638(11) 0.4718(3) 0.0543(8) Uani 1 1 d . . . . .
C5 C 0.2796(2) 0.61330(11) 0.7334(3) 0.0537(7) Uani 1 1 d . . . . .
H5 H 0.2772 0.6157 0.8201 0.064 Uiso 1 1 calc R U . . .
C29 C 0.1399(3) 0.51266(11) 0.7611(3) 0.0540(7) Uani 1 1 d . . . . .
C29A C 0.0172(2) 0.58378(11) 0.7273(3) 0.0549(8) Uani 1 1 d . . . . .
C7 C 0.1978(2) 0.58252(11) 0.5237(3) 0.0570(8) Uani 1 1 d . . . . .
C11A C 0.3263(3) 0.56771(12) 0.2777(3) 0.0604(8) Uani 1 1 d . . . . .
C22 C 0.3765(3) 0.71146(11) 0.9333(3) 0.0592(8) Uani 1 1 d . . . . .
H22 H 0.3356 0.7319 0.8723 0.071 Uiso 1 1 calc R U . . .
C11 C 0.2050(3) 0.63941(13) 0.2608(3) 0.0624(9) Uani 1 1 d . . . . .
C34 C 0.0638(3) 0.48950(11) 0.8244(3) 0.0595(8) Uani 1 1 d . . . . .
C18 C 0.5030(3) 0.64465(11) 0.9888(3) 0.0637(9) Uani 1 1 d . . . . .
H18 H 0.5488 0.6198 0.9659 0.076 Uiso 1 1 calc R U . . .
C16A C 0.2994(3) 0.56195(14) 0.1467(3) 0.0699(9) Uani 1 1 d . . . . .
C28 C 0.6684(3) 0.74415(12) 0.5396(3) 0.0634(8) Uani 1 1 d . . . . .
H28 H 0.6403 0.7634 0.5995 0.076 Uiso 1 1 calc R U . . .
C21 C 0.3699(3) 0.71806(13) 1.0596(3) 0.0682(9) Uani 1 1 d . . . . .
H21 H 0.3247 0.7430 1.0835 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1798(3) 0.63204(14) 0.1310(3) 0.0714(10) Uani 1 1 d . . . . .
C34A C -0.0580(3) 0.55842(13) 0.7879(3) 0.0639(8) Uani 1 1 d . . . . .
C20 C 0.4290(3) 0.68838(14) 1.1510(3) 0.0714(10) Uani 1 1 d . . . . .
H20 H 0.4247 0.6931 1.2366 0.086 Uiso 1 1 calc R U . . .
C19 C 0.4949(3) 0.65135(13) 1.1143(3) 0.0727(10) Uani 1 1 d . . . . .
H19 H 0.5344 0.6307 1.1756 0.087 Uiso 1 1 calc R U . . .
C24 C 0.6679(3) 0.66993(14) 0.4193(3) 0.0729(10) Uani 1 1 d . . . . .
H24 H 0.6387 0.6387 0.3966 0.087 Uiso 1 1 calc R U . . .
C27 C 0.7557(3) 0.76218(14) 0.4825(4) 0.0750(10) Uani 1 1 d . . . . .
H27 H 0.7853 0.7934 0.5041 0.090 Uiso 1 1 calc R U . . .
C30 C 0.2357(3) 0.48742(13) 0.7468(3) 0.0757(10) Uani 1 1 d . . . . .
H30 H 0.2872 0.5021 0.7027 0.091 Uiso 1 1 calc R U . . .
C35 C 0.1074(3) 0.55337(14) 0.4418(3) 0.0786(11) Uani 1 1 d . . . . .
H35A H 0.0434 0.5742 0.4171 0.118 Uiso 1 1 calc R U . . .
H35B H 0.0870 0.5255 0.4890 0.118 Uiso 1 1 calc R U . . .
H35C H 0.1343 0.5419 0.3670 0.118 Uiso 1 1 calc R U . . .
C30A C -0.0106(3) 0.63087(13) 0.6809(3) 0.0758(10) Uani 1 1 d . . . . .
H30A H 0.0387 0.6485 0.6397 0.091 Uiso 1 1 calc R U . . .
C12 C 0.1596(3) 0.68077(15) 0.3115(4) 0.0808(11) Uani 1 1 d . . . . .
H12 H 0.1754 0.6867 0.3987 0.097 Uiso 1 1 calc R U . . .
C26 C 0.7975(3) 0.73434(16) 0.3958(3) 0.0828(11) Uani 1 1 d . . . . .
H26 H 0.8551 0.7467 0.3572 0.099 Uiso 1 1 calc R U . . .
C12A C 0.4021(3) 0.53517(15) 0.3437(4) 0.0808(11) Uani 1 1 d . . . . .
H12A H 0.4209 0.5380 0.4318 0.097 Uiso 1 1 calc R U . . .
C25 C 0.7557(3) 0.68827(17) 0.3646(3) 0.0885(12) Uani 1 1 d . . . . .
H25 H 0.7861 0.6691 0.3064 0.106 Uiso 1 1 calc R U . . .
C33 C 0.0826(4) 0.44274(14) 0.8737(3) 0.0836(11) Uani 1 1 d . . . . .
H33 H 0.0303 0.4276 0.9158 0.100 Uiso 1 1 calc R U . . .
C33A C -0.1586(3) 0.57914(18) 0.8004(4) 0.0919(13) Uani 1 1 d . . . . .
H33A H -0.2088 0.5615 0.8402 0.110 Uiso 1 1 calc R U . . .
C15A C 0.3489(4) 0.52577(16) 0.0839(4) 0.0931(13) Uani 1 1 d . . . . .
H15A H 0.3313 0.5229 -0.0043 0.112 Uiso 1 1 calc R U . . .
C15 C 0.1097(4) 0.66337(19) 0.0524(4) 0.0953(13) Uani 1 1 d . . . . .
H15 H 0.0927 0.6573 -0.0347 0.114 Uiso 1 1 calc R U . . .
C13A C 0.4504(4) 0.49845(16) 0.2805(4) 0.0968(13) Uani 1 1 d . . . . .
H13A H 0.5010 0.4766 0.3263 0.116 Uiso 1 1 calc R U . . .
C14A C 0.4245(4) 0.49395(17) 0.1522(5) 0.1006(14) Uani 1 1 d . . . . .
H14A H 0.4579 0.4693 0.1103 0.121 Uiso 1 1 calc R U . . .
C31 C 0.2559(5) 0.44047(16) 0.7973(4) 0.1037(14) Uani 1 1 d . . . . .
H31 H 0.3213 0.4239 0.7883 0.124 Uiso 1 1 calc R U . . .
C31A C -0.1121(4) 0.65162(17) 0.6957(4) 0.1023(14) Uani 1 1 d . . . . .
H31A H -0.1301 0.6834 0.6653 0.123 Uiso 1 1 calc R U . . .
C13 C 0.0914(4) 0.71291(18) 0.2336(5) 0.1044(14) Uani 1 1 d . . . . .
H13 H 0.0633 0.7408 0.2685 0.125 Uiso 1 1 calc R U . . .
C32 C 0.1799(5) 0.41835(15) 0.8603(4) 0.1055(15) Uani 1 1 d . . . . .
H32 H 0.1937 0.3868 0.8943 0.127 Uiso 1 1 calc R U . . .
C32A C -0.1856(4) 0.6259(2) 0.7545(4) 0.1141(17) Uani 1 1 d . . . . .
H32A H -0.2538 0.6399 0.7634 0.137 Uiso 1 1 calc R U . . .
C14 C 0.0649(4) 0.7042(2) 0.1061(5) 0.1111(16) Uani 1 1 d . . . . .
H14 H 0.0169 0.7255 0.0548 0.133 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C2 N1 C9 117.0(2) . . ?
C34 O2 C34A 118.1(2) . . ?
C11A N2 C11 119.0(3) . . ?
C11A N2 C8 120.7(3) . . ?
C11 N2 C8 119.4(3) . . ?
C29A N3 C29 119.4(2) . . ?
C29A N3 C6 121.1(2) . . ?
C29 N3 C6 119.5(2) . . ?
C16 O1 C16A 117.8(3) . . ?
C3 C4 C10 117.3(2) . . ?
C3 C4 C17 122.8(3) . . ?
C10 C4 C17 119.9(2) . . ?
N1 C2 C3 123.3(3) . . ?
N1 C2 C23 116.7(2) . . ?
C3 C2 C23 120.0(3) . . ?
N1 C9 C10 123.0(3) . . ?
N1 C9 C8 118.1(2) . . ?
C10 C9 C8 118.9(3) . . ?
C18 C17 C22 118.1(3) . . ?
C18 C17 C4 121.6(3) . . ?
C22 C17 C4 120.3(3) . . ?
C9 C10 C5 119.4(3) . . ?
C9 C10 C4 118.5(2) . . ?
C5 C10 C4 122.0(2) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C6 C7 122.4(3) . . ?
C5 C6 N3 117.9(3) . . ?
C7 C6 N3 119.7(3) . . ?
C28 C23 C24 118.6(3) . . ?
C28 C23 C2 121.2(3) . . ?
C24 C23 C2 120.2(3) . . ?
C7 C8 N2 119.0(3) . . ?
C7 C8 C9 121.2(3) . . ?
N2 C8 C9 119.7(3) . . ?
C6 C5 C10 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C10 C5 H5 119.9 . . ?
C30 C29 C34 118.4(3) . . ?
C30 C29 N3 122.2(3) . . ?
C34 C29 N3 119.4(3) . . ?
C34A C29A C30A 118.6(3) . . ?
C34A C29A N3 119.0(3) . . ?
C30A C29A N3 122.4(3) . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 C35 121.5(3) . . ?
C6 C7 C35 120.7(3) . . ?
C12A C11A C16A 117.9(3) . . ?
C12A C11A N2 122.9(3) . . ?
C16A C11A N2 119.2(3) . . ?
C21 C22 C17 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C16 C11 C12 117.8(3) . . ?
C16 C11 N2 119.8(3) . . ?
C12 C11 N2 122.4(3) . . ?
C33 C34 O2 116.7(3) . . ?
C33 C34 C29 121.4(4) . . ?
O2 C34 C29 121.9(3) . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C15A C16A C11A 121.2(4) . . ?
C15A C16A O1 116.7(3) . . ?
C11A C16A O1 122.1(3) . . ?
C23 C28 C27 120.6(3) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C11 C16 C15 122.1(4) . . ?
C11 C16 O1 121.8(3) . . ?
C15 C16 O1 116.1(4) . . ?
C33A C34A C29A 120.8(3) . . ?
C33A C34A O2 117.1(3) . . ?
C29A C34A O2 122.1(3) . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C30 C31 120.6(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C7 C35 H35A 109.5 . . ?
C7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29A C30A C31A 120.0(4) . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C11A C12A C13A 120.7(4) . . ?
C11A C12A H12A 119.7 . . ?
C13A C12A H12A 119.7 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C34 C33 C32 119.4(4) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C34A C33A C32A 120.3(4) . . ?
C34A C33A H33A 119.8 . . ?
C32A C33A H33A 119.8 . . ?
C14A C15A C16A 119.6(4) . . ?
C14A C15A H15A 120.2 . . ?
C16A C15A H15A 120.2 . . ?
C16 C15 C14 118.7(4) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C14A C13A C12A 120.6(4) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C13A C14A C15A 120.0(4) . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32A C31A C30A 120.6(4) . . ?
C32A C31A H31A 119.7 . . ?
C30A C31A H31A 119.7 . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C31A C32A C33A 119.7(4) . . ?
C31A C32A H32A 120.1 . . ?
C33A C32A H32A 120.1 . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
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 C2 1.327(3) . ?
N1 C9 1.378(3) . ?
O2 C34 1.377(4) . ?
O2 C34A 1.386(4) . ?
N2 C11A 1.399(4) . ?
N2 C11 1.412(4) . ?
N2 C8 1.427(4) . ?
N3 C29A 1.401(4) . ?
N3 C29 1.404(4) . ?
N3 C6 1.432(4) . ?
O1 C16 1.385(4) . ?
O1 C16A 1.389(4) . ?
C4 C3 1.367(4) . ?
C4 C10 1.431(4) . ?
C4 C17 1.485(4) . ?
C2 C3 1.414(4) . ?
C2 C23 1.483(4) . ?
C9 C10 1.404(4) . ?
C9 C8 1.435(4) . ?
C17 C18 1.381(4) . ?
C17 C22 1.395(4) . ?
C10 C5 1.412(4) . ?
C3 H3 0.9300 . ?
C6 C5 1.371(4) . ?
C6 C7 1.408(4) . ?
C23 C28 1.375(4) . ?
C23 C24 1.389(4) . ?
C8 C7 1.388(4) . ?
C5 H5 0.9300 . ?
C29 C30 1.379(4) . ?
C29 C34 1.381(4) . ?
C29A C34A 1.383(4) . ?
C29A C30A 1.385(4) . ?
C7 C35 1.506(4) . ?
C11A C12A 1.379(5) . ?
C11A C16A 1.387(4) . ?
C22 C21 1.371(4) . ?
C22 H22 0.9300 . ?
C11 C16 1.378(4) . ?
C11 C12 1.393(5) . ?
C34 C33 1.372(5) . ?
C18 C19 1.367(4) . ?
C18 H18 0.9300 . ?
C16A C15A 1.377(5) . ?
C28 C27 1.394(4) . ?
C28 H28 0.9300 . ?
C21 C20 1.369(5) . ?
C21 H21 0.9300 . ?
C16 C15 1.381(5) . ?
C34A C33A 1.370(5) . ?
C20 C19 1.378(5) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C24 C25 1.388(5) . ?
C24 H24 0.9300 . ?
C27 C26 1.352(5) . ?
C27 H27 0.9300 . ?
C30 C31 1.383(5) . ?
C30 H30 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C30A C31A 1.387(5) . ?
C30A H30A 0.9300 . ?
C12 C13 1.378(5) . ?
C12 H12 0.9300 . ?
C26 C25 1.364(5) . ?
C26 H26 0.9300 . ?
C12A C13A 1.382(5) . ?
C12A H12A 0.9300 . ?
C25 H25 0.9300 . ?
C33 C32 1.381(6) . ?
C33 H33 0.9300 . ?
C33A C32A 1.373(6) . ?
C33A H33A 0.9300 . ?
C15A C14A 1.375(6) . ?
C15A H15A 0.9300 . ?
C15 C14 1.392(6) . ?
C15 H15 0.9300 . ?
C13A C14A 1.355(6) . ?
C13A H13A 0.9300 . ?
C14A H14A 0.9300 . ?
C31 C32 1.366(6) . ?
C31 H31 0.9300 . ?
C31A C32A 1.363(6) . ?
C31A H31A 0.9300 . ?
C13 C14 1.363(6) . ?
C13 H13 0.9300 . ?
C32 H32 0.9300 . ?
C32A H32A 0.9300 . ?
C14 H14 0.9300 . ?
