#------------------------------------------------------------------------------
#$Date: 2019-11-17 15:35:48 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230918 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/04/7230484.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_7230484
loop_
_publ_author_name
'Wright, Iain A.'
'Al-Attar, Hameed A'
'Batsanov, Andrei S.'
'Monkman, Andrew P.'
'Bryce, Martin R.'
_publ_section_title
;
 Conformationally-restricted bicarbazoles with phenylene bridges
 displaying deep-blue emission and high triplet energies: systematic
 structure-property relationships.
;
_journal_issue                   17
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11867
_journal_page_last               11875
_journal_paper_doi               10.1039/c8cp01636d
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C36 H26 N4'
_chemical_formula_sum            'C36 H26 N4'
_chemical_formula_weight         514.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-04-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-05-01 deposited with the CCDC.
2018-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                92.853(5)
_cell_angle_beta                 102.427(5)
_cell_angle_gamma                111.744(6)
_cell_formula_units_Z            2
_cell_length_a                   9.3712(5)
_cell_length_b                   12.2475(7)
_cell_length_c                   12.7385(7)
_cell_measurement_reflns_used    3285
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.9150
_cell_measurement_theta_min      1.8260
_cell_volume                     1312.62(14)
_computing_cell_refinement
; CrysAlisPro, Agilent Technologies, Version 1.171.37.31 
 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
; CrysAlisPro, Agilent Technologies, Version 1.171.37.31 
 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
; CrysAlisPro, Agilent Technologies, Version 1.171.37.31 
 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.15
_diffrn_detector_type            'Sapphire3 CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -88.00   -1.00   0.5000   20.6050
omega____ theta____ kappa____ phi______ frames
    -      -19.5469  -57.0000  150.0000 174

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   21.00   0.5000   20.6050
omega____ theta____ kappa____ phi______ frames
    -      -19.5469 -100.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   21.00   0.5000   20.6050
omega____ theta____ kappa____ phi______ frames
    -      -19.5469 -100.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega  -38.00   49.00   0.5000   20.6050
omega____ theta____ kappa____ phi______ frames
    -      -19.5469   57.0000  -60.0000 174

#__ type_ start__ end____ width___ exp.time_
  5 omega  -94.00  -35.00   0.5000   20.6050
omega____ theta____ kappa____ phi______ frames
    -      -19.5469 -178.0000 -120.0000 118

#__ type_ start__ end____ width___ exp.time_
  6 omega   -8.00   89.00   0.5000   20.6050
omega____ theta____ kappa____ phi______ frames
    -       20.1719   77.0000 -180.0000 194

#__ type_ start__ end____ width___ exp.time_
  7 omega  -49.00   49.00   0.5000   20.6050
omega____ theta____ kappa____ phi______ frames
    -       20.1719  -77.0000   60.0000 196

#__ type_ start__ end____ width___ exp.time_
  8 omega  -88.00  -45.00   0.5000   20.6050
omega____ theta____ kappa____ phi______ frames
    -      -19.5469  -57.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
  9 omega  -38.00   49.00   0.5000   20.6050
omega____ theta____ kappa____ phi______ frames
    -      -19.5469   57.0000 -180.0000 174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent Technologies, Gemini S Ultra kappa-diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0465518000
_diffrn_orient_matrix_UB_12      0.0178476000
_diffrn_orient_matrix_UB_13      0.0544429000
_diffrn_orient_matrix_UB_21      -0.0689927000
_diffrn_orient_matrix_UB_22      -0.0279133000
_diffrn_orient_matrix_UB_23      0.0187842000
_diffrn_orient_matrix_UB_31      0.0127612000
_diffrn_orient_matrix_UB_32      -0.0535791000
_diffrn_orient_matrix_UB_33      -0.0013200000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15132
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.809
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       tablet
_exptl_crystal_F_000             540
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol, chloroform, deuterochloroform'
_exptl_crystal_size_max          0.2495
_exptl_crystal_size_mid          0.1749
_exptl_crystal_size_min          0.0572
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0583
_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)+(0.0590P)²+0.4060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3317
_reflns_number_total             4626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cp01636d2.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 7230483--7230484.cif.'
_cod_original_cell_volume        1312.61(14)
_cod_database_code               7230484
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C36 H26 N4'
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Uiso(H18A)=Uiso(H18B)=Uiso(H18C)=FVAR(1)
 Uiso(H36A)=Uiso(H36B)=Uiso(H36C)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C35(H35A,H35B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C14(H14),
 C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C28(H28), C29(H29), C32(H32)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
N1 N 1.0995(2) 0.96130(17) 0.42085(15) 0.0279(5) Uani 1 1 d .
N2 N 0.6291(3) 1.2332(2) 0.26545(19) 0.0422(6) Uani 1 1 d .
C1 C 1.0342(3) 0.8414(2) 0.42892(18) 0.0271(6) Uani 1 1 d .
C2 C 1.0957(3) 0.7748(2) 0.4960(2) 0.0333(6) Uani 1 1 d .
H2 H 1.1960 0.8094 0.5438 0.040 Uiso 1 1 calc R
C3 C 1.0043(3) 0.6570(2) 0.4897(2) 0.0375(7) Uani 1 1 d .
H3 H 1.0434 0.6113 0.5343 0.045 Uiso 1 1 calc R
C4 C 0.8537(3) 0.6030(2) 0.4182(2) 0.0373(6) Uani 1 1 d .
H4 H 0.7949 0.5224 0.4158 0.045 Uiso 1 1 calc R
C5 C 0.7918(3) 0.6683(2) 0.35116(19) 0.0309(6) Uani 1 1 d .
H5 H 0.6917 0.6325 0.3035 0.037 Uiso 1 1 calc R
C6 C 0.8819(3) 0.7888(2) 0.35625(18) 0.0253(5) Uani 1 1 d .
C7 C 0.8565(3) 0.8826(2) 0.29967(18) 0.0250(5) Uani 1 1 d .
C8 C 0.7341(3) 0.8865(2) 0.21808(18) 0.0280(6) Uani 1 1 d .
H8 H 0.6435 0.8180 0.1895 0.034 Uiso 1 1 calc R
C9 C 0.7473(3) 0.9932(2) 0.17921(19) 0.0286(6) Uani 1 1 d .
C10 C 0.8850(3) 1.0964(2) 0.2238(2) 0.0316(6) Uani 1 1 d .
H10 H 0.8928 1.1676 0.1980 0.038 Uiso 1 1 calc R
C11 C 1.0083(3) 1.0947(2) 0.3045(2) 0.0313(6) Uani 1 1 d .
H11 H 1.0986 1.1634 0.3330 0.038 Uiso 1 1 calc R
C12 C 0.9936(3) 0.9873(2) 0.34207(18) 0.0259(6) Uani 1 1 d .
C13 C 0.6205(3) 0.9968(2) 0.08905(19) 0.0299(6) Uani 1 1 d .
C14 C 0.5611(3) 0.9141(2) -0.0041(2) 0.0309(6) Uani 1 1 d .
H14 H 0.6002 0.8549 -0.0083 0.037 Uiso 1 1 calc R
C15 C 0.5559(3) 1.0833(2) 0.09211(19) 0.0306(6) Uani 1 1 d .
C16 C 0.6003(3) 1.1673(2) 0.1891(2) 0.0329(6) Uani 1 1 d .
C17 C 1.2613(3) 1.0428(2) 0.47306(19) 0.0312(6) Uani 1 1 d .
H17A H 1.2975 1.0171 0.5409 0.037 Uiso 1 1 calc R
H17B H 1.2627 1.1214 0.4899 0.037 Uiso 1 1 calc R
C18 C 1.3745(3) 1.0495(2) 0.4021(2) 0.0361(6) Uani 1 1 d .
H18A H 1.3429 1.0796 0.3368 0.043(4) Uiso 1 1 calc GR
H18B H 1.3718 0.9716 0.3839 0.043(4) Uiso 1 1 calc GR
H18C H 1.4803 1.1015 0.4407 0.043(4) Uiso 1 1 calc GR
N3 N 1.0284(2) 0.69097(19) 1.02024(16) 0.0348(5) Uani 1 1 d .
N4 N 0.6220(3) 0.2567(2) 0.64277(18) 0.0450(6) Uani 1 1 d .
C19 C 1.1446(3) 0.6520(2) 1.0053(2) 0.0333(6) Uani 1 1 d .
C20 C 1.2855(3) 0.6644(2) 1.0780(2) 0.0367(6) Uani 1 1 d .
H20 H 1.3154 0.7048 1.1480 0.044 Uiso 1 1 calc R
C21 C 1.3788(3) 0.6144(2) 1.0420(2) 0.0421(7) Uani 1 1 d .
H21 H 1.4725 0.6210 1.0902 0.051 Uiso 1 1 calc R
C22 C 1.3418(3) 0.5548(2) 0.9384(2) 0.0420(7) Uani 1 1 d .
H22 H 1.4094 0.5233 0.9174 0.050 Uiso 1 1 calc R
C23 C 1.1976(3) 0.5430(2) 0.8648(2) 0.0371(6) Uani 1 1 d .
H23 H 1.1690 0.5029 0.7947 0.045 Uiso 1 1 calc R
C24 C 1.0996(3) 0.5918(2) 0.89828(19) 0.0299(6) Uani 1 1 d .
C25 C 0.9503(3) 0.5970(2) 0.84766(19) 0.0288(6) Uani 1 1 d .
C26 C 0.8475(3) 0.5554(2) 0.74367(19) 0.0291(6) Uani 1 1 d .
H26 H 0.8724 0.5143 0.6918 0.035 Uiso 1 1 calc R
C27 C 0.7085(3) 0.5754(2) 0.71797(19) 0.0308(6) Uani 1 1 d .
C28 C 0.6746(3) 0.6403(2) 0.7969(2) 0.0363(6) Uani 1 1 d .
H28 H 0.5826 0.6552 0.7792 0.044 Uiso 1 1 calc R
C29 C 0.7745(3) 0.6824(2) 0.8998(2) 0.0359(6) Uani 1 1 d .
H29 H 0.7504 0.7248 0.9511 0.043 Uiso 1 1 calc R
C30 C 0.9111(3) 0.6601(2) 0.92477(19) 0.0316(6) Uani 1 1 d .
C31 C 0.6007(3) 0.5363(2) 0.6083(2) 0.0305(6) Uani 1 1 d .
C32 C 0.5423(3) 0.6120(2) 0.55424(19) 0.0303(6) Uani 1 1 d .
H32 H 0.5687 0.6879 0.5894 0.036 Uiso 1 1 calc R
C33 C 0.5546(3) 0.4214(2) 0.55094(19) 0.0300(6) Uani 1 1 d .
C34 C 0.5967(3) 0.3316(2) 0.6035(2) 0.0325(6) Uani 1 1 d .
C35 C 1.0354(3) 0.7641(3) 1.1166(2) 0.0452(7) Uani 1 1 d .
H35A H 1.0942 0.7450 1.1805 0.054 Uiso 1 1 calc R
H35B H 0.9287 0.7464 1.1243 0.054 Uiso 1 1 calc R
C36 C 1.1150(4) 0.8957(3) 1.1096(3) 0.0739(11) Uani 1 1 d .
H36A H 1.1171 0.9416 1.1736 0.097(7) Uiso 1 1 calc GR
H36B H 1.0565 0.9148 1.0467 0.097(7) Uiso 1 1 calc GR
H36C H 1.2216 0.9137 1.1039 0.097(7) Uiso 1 1 calc GR
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 -1 0.0286 0.0000 0.0000 -1.0000 -0.0544 -0.0188 0.0013
0 0 1 0.0286 -0.0000 -0.0000 1.0000 0.0544 0.0188 -0.0013
0 1 0 0.0881 0.0000 1.0000 -0.0000 0.0178 -0.0279 -0.0536
-1 0 0 0.0803 -1.0000 0.0000 -0.0000 -0.0466 0.0690 -0.0128
-1 1 1 0.0731 -1.0000 1.0000 1.0000 0.0257 0.0599 -0.0677
1 -1 -1 0.0731 1.0000 -1.0000 -1.0000 -0.0257 -0.0599 0.0677
-2 0 1 0.0771 -2.0000 -0.0000 1.0000 -0.0387 0.1568 -0.0268
-5 -2 2 0.0789 -5.0000 -2.0000 2.0000 -0.1596 0.4384 0.0407
2 5 -1 0.1010 2.0000 5.0000 -1.0000 0.1279 -0.2963 -0.2411
1 -1 1 0.0730 1.0000 -1.0000 1.0000 0.0831 -0.0223 0.0650
-1 1 -1 0.0697 -1.0000 1.0000 -1.0000 -0.0831 0.0223 -0.0650
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
C1 N1 C12 108.72(19) . .
C1 N1 C17 125.70(18) . .
C12 N1 C17 124.9(2) . .
N1 C1 C2 129.6(2) . .
N1 C1 C6 109.26(19) . .
C2 C1 C6 121.1(2) . .
C3 C2 C1 117.9(2) . .
C2 C3 C4 122.1(2) . .
C5 C4 C3 120.5(2) . .
C4 C5 C6 118.8(2) . .
C1 C6 C7 106.4(2) . .
C5 C6 C1 119.7(2) . .
C5 C6 C7 133.9(2) . .
C8 C7 C6 133.9(2) . .
C8 C7 C12 119.4(2) . .
C12 C7 C6 106.6(2) . .
C7 C8 C9 119.8(2) . .
C8 C9 C10 119.4(2) . .
C8 C9 C13 120.1(2) . .
C10 C9 C13 120.5(2) . .
C11 C10 C9 121.8(2) . .
C10 C11 C12 118.0(2) . .
N1 C12 C7 109.0(2) . .
N1 C12 C11 129.6(2) . .
C11 C12 C7 121.5(2) . .
C14 C13 C9 120.7(2) . .
C14 C13 C15 116.8(2) . .
C15 C13 C9 122.6(2) . .
C13 C14 C15 122.2(2) . 2_675
C13 C15 C16 120.9(2) . .
C14 C15 C13 121.0(2) 2_675 .
C14 C15 C16 117.9(2) 2_675 .
N2 C16 C15 177.2(3) . .
N1 C17 C18 112.26(19) . .
C19 N3 C35 126.0(2) . .
C30 N3 C19 109.0(2) . .
C30 N3 C35 124.7(2) . .
N3 C19 C20 129.4(2) . .
N3 C19 C24 109.0(2) . .
C20 C19 C24 121.6(2) . .
C21 C20 C19 117.3(2) . .
C20 C21 C22 124.0(3) . .
C21 C22 C23 118.2(3) . .
C24 C23 C22 119.5(2) . .
C19 C24 C25 106.1(2) . .
C23 C24 C19 119.5(2) . .
C23 C24 C25 134.5(2) . .
C26 C25 C24 133.5(2) . .
C26 C25 C30 119.1(2) . .
C30 C25 C24 107.4(2) . .
C27 C26 C25 120.1(2) . .
C26 C27 C28 119.1(2) . .
C26 C27 C31 121.3(2) . .
C28 C27 C31 119.5(2) . .
C29 C28 C27 121.7(2) . .
C30 C29 C28 118.5(2) . .
N3 C30 C25 108.5(2) . .
N3 C30 C29 130.0(2) . .
C29 C30 C25 121.5(2) . .
C32 C31 C27 121.2(2) . .
C32 C31 C33 116.3(2) . .
C33 C31 C27 122.5(2) . .
C31 C32 C33 122.2(2) . 2_666
C31 C33 C34 120.7(2) . .
C32 C33 C31 121.5(2) 2_666 .
C32 C33 C34 117.6(2) 2_666 .
N4 C34 C33 176.4(3) . .
N3 C35 C36 111.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.385(3) .
N1 C12 1.389(3) .
N1 C17 1.455(3) .
N2 C16 1.148(3) .
C1 C2 1.390(3) .
C1 C6 1.414(3) .
C2 C3 1.366(4) .
C3 C4 1.397(4) .
C4 C5 1.381(3) .
C5 C6 1.393(3) .
C6 C7 1.451(3) .
C7 C8 1.390(3) .
C7 C12 1.414(3) .
C8 C9 1.392(3) .
C9 C10 1.411(3) .
C9 C13 1.480(3) .
C10 C11 1.379(3) .
C11 C12 1.391(3) .
C13 C14 1.387(3) .
C13 C15 1.404(3) .
C14 C15 1.400(3) 2_675
C15 C14 1.400(3) 2_675
C15 C16 1.447(4) .
C17 C18 1.518(3) .
N3 C19 1.383(3) .
N3 C30 1.379(3) .
N3 C35 1.458(3) .
N4 C34 1.143(3) .
C19 C20 1.391(3) .
C19 C24 1.415(3) .
C20 C21 1.375(4) .
C21 C22 1.383(4) .
C22 C23 1.422(4) .
C23 C24 1.390(3) .
C24 C25 1.435(3) .
C25 C26 1.401(3) .
C25 C30 1.409(3) .
C26 C27 1.387(3) .
C27 C28 1.410(3) .
C27 C31 1.473(3) .
C28 C29 1.381(3) .
C29 C30 1.381(4) .
C31 C32 1.383(3) .
C31 C33 1.419(3) .
C32 C33 1.391(3) 2_666
C33 C32 1.391(3) 2_666
C33 C34 1.446(3) .
C35 C36 1.522(4) .
