#------------------------------------------------------------------------------
#$Date: 2022-08-19 01:10:56 +0300 (Fri, 19 Aug 2022) $
#$Revision: 277310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/74/1567498.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_1567498
loop_
_publ_author_name
'Bartkowski, Krzysztof'
'Zimmermann Crocomo, Paola'
'Kochman, Michał Andrzej'
'Kumar, Dharmandra'
'Kubas, Adam'
'Data, Przemysław'
'Lindner, Marcin'
_publ_section_title
;
 Tandem rigidification and π-extension as a key tool for the development
 of a narrow linewidth yellow hyperfluorescent OLED system
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03342A
_journal_year                    2022
_chemical_formula_sum            'C45 H46 Cl2 N2 O2'
_chemical_formula_weight         717.74
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc297cyw
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-11-15 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                99.024(2)
_cell_angle_beta                 95.585(2)
_cell_angle_gamma                104.779(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6461(2)
_cell_length_b                   14.5796(3)
_cell_length_c                   15.3848(3)
_cell_measurement_reflns_used    22446
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.7100
_cell_measurement_theta_min      3.1790
_cell_volume                     1832.74(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32944
_diffrn_reflns_theta_full        70.59
_diffrn_reflns_theta_max         70.59
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6987
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0397
_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)+(0.0617P)²+0.8404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                6783
_reflns_number_total             6987
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d2sc03342a2.cif
_cod_data_source_block           ml_miniatura_10_02
_cod_original_cell_volume        1832.73(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1567498
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.50882(16) 0.84598(10) 0.32469(9) 0.0190(3) Uani 1 1 d . . .
C2 C 0.57620(16) 0.89088(9) 0.25262(9) 0.0176(3) Uani 1 1 d . . .
C3 C 0.50216(15) 0.85565(9) 0.16350(9) 0.0157(3) Uani 1 1 d . . .
C4 C 0.36003(15) 0.77775(9) 0.14202(9) 0.0169(3) Uani 1 1 d . . .
C5 C 0.28547(16) 0.73287(10) 0.21256(9) 0.0183(3) Uani 1 1 d . . .
C6 C 0.71683(16) 0.96582(10) 0.27212(9) 0.0193(3) Uani 1 1 d . . .
H6 H 0.7662 0.9875 0.3308 0.023 Uiso 1 1 calc R . .
C7 C 0.78587(16) 1.00944(9) 0.20578(9) 0.0184(3) Uani 1 1 d . . .
H7 H 0.8800 1.0602 0.2205 0.022 Uiso 1 1 calc R . .
C8 C 0.71485(15) 0.97753(9) 0.11736(9) 0.0155(3) Uani 1 1 d . . .
C9 C 0.57305(15) 0.89697(9) 0.09374(9) 0.0157(3) Uani 1 1 d . . .
C10 C 0.50349(15) 0.85528(9) 0.00348(9) 0.0161(3) Uani 1 1 d . . .
C11 C 0.36208(15) 0.77999(9) -0.01419(9) 0.0173(3) Uani 1 1 d . . .
H11 H 0.3141 0.7547 -0.0728 0.021 Uiso 1 1 calc R . .
C12 C 0.29106(15) 0.74176(9) 0.05446(9) 0.0178(3) Uani 1 1 d . . .
H12 H 0.1962 0.6915 0.0412 0.021 Uiso 1 1 calc R . .
C13 C 0.90305(15) 1.10243(9) 0.04728(9) 0.0163(3) Uani 1 1 d . . .
C14 C 0.98374(16) 1.18011(9) 0.11473(9) 0.0189(3) Uani 1 1 d . . .
H14 H 0.9660 1.1801 0.1734 0.023 Uiso 1 1 calc R . .
C15 C 1.09121(16) 1.25746(9) 0.09178(9) 0.0200(3) Uani 1 1 d . . .
H15 H 1.1454 1.3097 0.1366 0.024 Uiso 1 1 calc R . .
C16 C 1.12263(15) 1.26112(9) 0.00437(9) 0.0181(3) Uani 1 1 d . . .
C17 C 1.04026(15) 1.18279(9) -0.06240(9) 0.0173(3) Uani 1 1 d . . .
H17 H 1.0592 1.1829 -0.1209 0.021 Uiso 1 1 calc R . .
C18 C 0.92933(15) 1.10421(9) -0.04161(9) 0.0162(3) Uani 1 1 d . . .
C19 C 0.81328(15) 1.01977(9) -0.09699(9) 0.0160(3) Uani 1 1 d . . .
C20 C 0.77812(16) 0.97977(10) -0.18730(9) 0.0183(3) Uani 1 1 d . . .
H20 H 0.8373 1.0098 -0.2274 0.022 Uiso 1 1 calc R . .
C21 C 0.65317(16) 0.89396(10) -0.21811(9) 0.0197(3) Uani 1 1 d . A .
C22 C 0.55898(16) 0.85308(10) -0.15739(9) 0.0187(3) Uani 1 1 d . . .
H22 H 0.4727 0.7984 -0.1784 0.022 Uiso 1 1 calc R . .
C23 C 0.59061(15) 0.89199(9) -0.06607(9) 0.0164(3) Uani 1 1 d . . .
C24 C 0.72146(15) 0.97280(9) -0.03907(8) 0.0159(3) Uani 1 1 d . . .
C25 C 1.23815(16) 1.35290(9) -0.01369(9) 0.0201(3) Uani 1 1 d . . .
C26 C 1.39714(17) 1.37821(10) 0.05030(11) 0.0270(3) Uani 1 1 d . . .
H26A H 1.3756 1.3897 0.1105 0.041 Uiso 1 1 calc R . .
H26B H 1.4700 1.4352 0.0387 0.041 Uiso 1 1 calc R . .
H26C H 1.4451 1.3255 0.0417 0.041 Uiso 1 1 calc R . .
C27 C 1.15968(17) 1.43671(10) 0.00250(10) 0.0241(3) Uani 1 1 d . . .
H27A H 1.0643 1.4234 -0.0401 0.036 Uiso 1 1 calc R . .
H27B H 1.2348 1.4956 -0.0037 0.036 Uiso 1 1 calc R . .
H27C H 1.1311 1.4433 0.0615 0.036 Uiso 1 1 calc R . .
C28 C 1.2750(2) 1.34055(11) -0.10927(10) 0.0295(3) Uani 1 1 d . . .
H28A H 1.3176 1.2859 -0.1215 0.044 Uiso 1 1 calc R . .
H28B H 1.3530 1.3977 -0.1169 0.044 Uiso 1 1 calc R . .
H28C H 1.1774 1.3303 -0.1495 0.044 Uiso 1 1 calc R . .
C29 C 0.62086(17) 0.84505(11) -0.31671(9) 0.0234(3) Uani 1 1 d . . .
C30 C 0.5347(6) 0.8998(4) -0.37003(19) 0.0640(13) Uani 0.686(6) 1 d PU A 1
H30A H 0.4314 0.8973 -0.3510 0.096 Uiso 0.686(6) 1 calc PR A 1
H30B H 0.5194 0.8712 -0.4319 0.096 Uiso 0.686(6) 1 calc PR A 1
H30C H 0.5981 0.9659 -0.3612 0.096 Uiso 0.686(6) 1 calc PR A 1
C31 C 0.7839(3) 0.8471(3) -0.3533(2) 0.0401(8) Uani 0.686(6) 1 d PU A 1
H31A H 0.8467 0.9129 -0.3477 0.060 Uiso 0.686(6) 1 calc PR A 1
H31B H 0.7621 0.8162 -0.4147 0.060 Uiso 0.686(6) 1 calc PR A 1
H31C H 0.8430 0.8136 -0.3198 0.060 Uiso 0.686(6) 1 calc PR A 1
C32 C 0.5308(7) 0.7384(3) -0.3322(3) 0.0721(18) Uani 0.686(6) 1 d PU A 1
H32A H 0.5830 0.7072 -0.2925 0.108 Uiso 0.686(6) 1 calc PR A 1
H32B H 0.5311 0.7091 -0.3926 0.108 Uiso 0.686(6) 1 calc PR A 1
H32C H 0.4213 0.7315 -0.3214 0.108 Uiso 0.686(6) 1 calc PR A 1
C30A C 0.4415(11) 0.8372(9) -0.3550(5) 0.067(3) Uani 0.314(6) 1 d PU A 2
H30D H 0.3687 0.7970 -0.3242 0.101 Uiso 0.314(6) 1 calc PR A 2
H30E H 0.4215 0.8093 -0.4172 0.101 Uiso 0.314(6) 1 calc PR A 2
H30F H 0.4248 0.9004 -0.3469 0.101 Uiso 0.314(6) 1 calc PR A 2
C31A C 0.7314(14) 0.8935(8) -0.3717(5) 0.077(3) Uani 0.314(6) 1 d PU A 2
H31D H 0.7088 0.9533 -0.3788 0.115 Uiso 0.314(6) 1 calc PR A 2
H31E H 0.7172 0.8528 -0.4290 0.115 Uiso 0.314(6) 1 calc PR A 2
H31F H 0.8407 0.9063 -0.3435 0.115 Uiso 0.314(6) 1 calc PR A 2
C32A C 0.6281(17) 0.7442(7) -0.3196(5) 0.066(3) Uani 0.314(6) 1 d PU A 2
H32D H 0.7329 0.7442 -0.2924 0.100 Uiso 0.314(6) 1 calc PR A 2
H32E H 0.6092 0.7110 -0.3804 0.100 Uiso 0.314(6) 1 calc PR A 2
H32F H 0.5469 0.7118 -0.2880 0.100 Uiso 0.314(6) 1 calc PR A 2
C33 C 0.30401(16) 0.71848(10) 0.36832(9) 0.0193(3) Uani 1 1 d . . .
C34 C 0.36664(17) 0.64354(10) 0.38817(9) 0.0219(3) Uani 1 1 d . . .
C35 C 0.29730(19) 0.59162(11) 0.44989(10) 0.0269(3) Uani 1 1 d . . .
H35 H 0.3350 0.5406 0.4638 0.032 Uiso 1 1 calc R . .
C36 C 0.17306(19) 0.61475(11) 0.49089(10) 0.0287(3) Uani 1 1 d . . .
H36 H 0.1269 0.5786 0.5312 0.034 Uiso 1 1 calc R . .
C37 C 0.11746(18) 0.69117(11) 0.47218(10) 0.0266(3) Uani 1 1 d . . .
H37 H 0.0358 0.7070 0.5013 0.032 Uiso 1 1 calc R . .
C38 C 0.18170(16) 0.74505(10) 0.41039(9) 0.0222(3) Uani 1 1 d . . .
C39 C 0.50338(17) 0.61788(11) 0.34342(10) 0.0250(3) Uani 1 1 d . . .
H39 H 0.5641 0.6756 0.3237 0.030 Uiso 1 1 calc R . .
C40 C 0.6210(2) 0.58765(16) 0.40617(12) 0.0430(4) Uani 1 1 d . . .
H40A H 0.6586 0.6366 0.4589 0.065 Uiso 1 1 calc R . .
H40B H 0.7113 0.5797 0.3771 0.065 Uiso 1 1 calc R . .
H40C H 0.5670 0.5277 0.4220 0.065 Uiso 1 1 calc R . .
C41 C 0.4373(2) 0.53837(13) 0.26135(11) 0.0344(4) Uani 1 1 d . . .
H41A H 0.3744 0.4814 0.2786 0.052 Uiso 1 1 calc R . .
H41B H 0.5255 0.5239 0.2339 0.052 Uiso 1 1 calc R . .
H41C H 0.3704 0.5598 0.2199 0.052 Uiso 1 1 calc R . .
C42 C 0.12017(19) 0.82964(12) 0.39192(10) 0.0284(3) Uani 1 1 d . . .
H42 H 0.1808 0.8586 0.3478 0.034 Uiso 1 1 calc R . .
C43 C 0.1491(2) 0.90685(13) 0.47573(12) 0.0401(4) Uani 1 1 d . . .
H43A H 0.0952 0.8792 0.5211 0.060 Uiso 1 1 calc R . .
H43B H 0.1073 0.9589 0.4625 0.060 Uiso 1 1 calc R . .
H43C H 0.2630 0.9310 0.4964 0.060 Uiso 1 1 calc R . .
C44 C -0.0590(2) 0.79631(17) 0.35296(15) 0.0540(5) Uani 1 1 d . . .
H44A H -0.0757 0.7461 0.3017 0.081 Uiso 1 1 calc R . .
H44B H -0.0919 0.8498 0.3360 0.081 Uiso 1 1 calc R . .
H44C H -0.1217 0.7720 0.3968 0.081 Uiso 1 1 calc R . .
N1 N 0.36754(13) 0.76854(8) 0.29954(7) 0.0179(2) Uani 1 1 d . . .
N2 N 0.77700(13) 1.01908(8) 0.04843(7) 0.0157(2) Uani 1 1 d . . .
O1 O 0.56884(12) 0.87097(7) 0.40256(6) 0.0262(2) Uani 1 1 d . . .
O2 O 0.16083(12) 0.66745(7) 0.19858(7) 0.0250(2) Uani 1 1 d . . .
C1S C -0.0165(2) 0.47238(12) 0.27250(12) 0.0368(4) Uani 1 1 d . . .
H1SA H -0.0233 0.5198 0.3227 0.044 Uiso 1 1 calc R . .
H1SB H 0.0676 0.5033 0.2407 0.044 Uiso 1 1 calc R . .
Cl1 Cl -0.20117(5) 0.43405(3) 0.20184(3) 0.04790(14) Uani 1 1 d . . .
Cl2 Cl 0.03646(5) 0.37513(3) 0.31197(3) 0.03428(12) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2SC03342A 2022
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
O1 C1 N1 119.70(12) . . ?
O1 C1 C2 123.99(12) . . ?
N1 C1 C2 116.30(11) . . ?
C6 C2 C3 119.90(12) . . ?
C6 C2 C1 119.49(12) . . ?
C3 C2 C1 120.56(12) . . ?
C2 C3 C4 120.75(12) . . ?
C2 C3 C9 119.99(12) . . ?
C4 C3 C9 119.23(12) . . ?
C12 C4 C3 120.42(12) . . ?
C12 C4 C5 119.16(12) . . ?
C3 C4 C5 120.41(12) . . ?
O2 C5 N1 120.17(12) . . ?
O2 C5 C4 123.51(12) . . ?
N1 C5 C4 116.31(11) . . ?
C2 C6 C7 121.35(12) . . ?
C6 C7 C8 120.29(12) . . ?
N2 C8 C7 122.89(12) . . ?
N2 C8 C9 116.95(11) . . ?
C7 C8 C9 120.14(12) . . ?
C3 C9 C10 119.11(12) . . ?
C3 C9 C8 118.19(12) . . ?
C10 C9 C8 122.68(12) . . ?
C11 C10 C9 119.41(12) . . ?
C11 C10 C23 123.14(12) . . ?
C9 C10 C23 117.39(11) . . ?
C10 C11 C12 121.02(12) . . ?
C4 C12 C11 120.67(12) . . ?
C14 C13 C18 120.40(12) . . ?
C14 C13 N2 130.75(12) . . ?
C18 C13 N2 108.47(11) . . ?
C15 C14 C13 117.87(12) . . ?
C14 C15 C16 123.37(12) . . ?
C17 C16 C15 117.97(12) . . ?
C17 C16 C25 123.29(12) . . ?
C15 C16 C25 118.65(12) . . ?
C16 C17 C18 120.05(12) . . ?
C17 C18 C13 120.31(12) . . ?
C17 C18 C19 132.20(12) . . ?
C13 C18 C19 107.20(11) . . ?
C20 C19 C24 118.21(12) . . ?
C20 C19 C18 135.86(12) . . ?
C24 C19 C18 105.93(11) . . ?
C19 C20 C21 120.11(12) . . ?
C22 C21 C20 119.04(12) . . ?
C22 C21 C29 120.29(12) . . ?
C20 C21 C29 120.66(12) . . ?
C21 C22 C23 122.13(12) . . ?
C24 C23 C22 116.07(12) . . ?
C24 C23 C10 116.71(12) . . ?
C22 C23 C10 127.20(12) . . ?
C23 C24 N2 124.90(12) . . ?
C23 C24 C19 124.20(12) . . ?
N2 C24 C19 110.89(11) . . ?
C28 C25 C16 111.92(11) . . ?
C28 C25 C26 109.01(12) . . ?
C16 C25 C26 109.35(11) . . ?
C28 C25 C27 108.54(12) . . ?
C16 C25 C27 108.92(11) . . ?
C26 C25 C27 109.05(11) . . ?
C31A C29 C32A 111.0(7) . . ?
C31A C29 C30 71.4(6) . . ?
C32A C29 C30 138.2(4) . . ?
C31A C29 C32 127.3(4) . . ?
C32A C29 C32 31.9(4) . . ?
C30 C29 C32 111.9(3) . . ?
C31A C29 C21 114.5(3) . . ?
C32A C29 C21 106.8(3) . . ?
C30 C29 C21 109.50(16) . . ?
C32 C29 C21 113.11(18) . . ?
C31A C29 C31 37.1(6) . . ?
C32A C29 C31 78.1(5) . . ?
C30 C29 C31 107.4(2) . . ?
C32 C29 C31 104.4(3) . . ?
C21 C29 C31 110.30(14) . . ?
C31A C29 C30A 109.9(6) . . ?
C32A C29 C30A 105.5(6) . . ?
C30 C29 C30A 42.8(4) . . ?
C32 C29 C30A 74.0(5) . . ?
C21 C29 C30A 108.8(3) . . ?
C31 C29 C30A 137.6(4) . . ?
C38 C33 C34 122.76(13) . . ?
C38 C33 N1 119.37(12) . . ?
C34 C33 N1 117.86(12) . . ?
C35 C34 C33 117.43(13) . . ?
C35 C34 C39 120.76(13) . . ?
C33 C34 C39 121.80(12) . . ?
C36 C35 C34 121.00(14) . . ?
C37 C36 C35 120.25(13) . . ?
C36 C37 C38 121.10(14) . . ?
C37 C38 C33 117.40(13) . . ?
C37 C38 C42 120.10(13) . . ?
C33 C38 C42 122.49(13) . . ?
C34 C39 C41 110.96(12) . . ?
C34 C39 C40 112.75(13) . . ?
C41 C39 C40 109.72(14) . . ?
C38 C42 C43 111.20(13) . . ?
C38 C42 C44 111.14(14) . . ?
C43 C42 C44 110.52(15) . . ?
C5 N1 C1 125.57(11) . . ?
C5 N1 C33 116.74(11) . . ?
C1 N1 C33 117.64(11) . . ?
C24 N2 C8 120.06(11) . . ?
C24 N2 C13 107.40(10) . . ?
C8 N2 C13 132.38(11) . . ?
Cl1 C1S Cl2 111.92(9) . . ?
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
C1 O1 1.2177(17) . ?
C1 N1 1.4084(17) . ?
C1 C2 1.4684(18) . ?
C2 C6 1.3822(19) . ?
C2 C3 1.4121(18) . ?
C3 C4 1.4144(18) . ?
C3 C9 1.4258(18) . ?
C4 C12 1.3812(19) . ?
C4 C5 1.4714(18) . ?
C5 O2 1.2180(17) . ?
C5 N1 1.4047(17) . ?
C6 C7 1.3896(19) . ?
C7 C8 1.3918(18) . ?
C8 N2 1.3880(16) . ?
C8 C9 1.4350(18) . ?
C9 C10 1.4303(18) . ?
C10 C11 1.3895(18) . ?
C10 C23 1.4592(18) . ?
C11 C12 1.3927(18) . ?
C13 C14 1.3906(18) . ?
C13 C18 1.4110(18) . ?
C13 N2 1.4141(16) . ?
C14 C15 1.3834(19) . ?
C15 C16 1.4040(19) . ?
C16 C17 1.3933(19) . ?
C16 C25 1.5344(17) . ?
C17 C18 1.3960(18) . ?
C18 C19 1.4570(18) . ?
C19 C20 1.3915(18) . ?
C19 C24 1.3946(18) . ?
C20 C21 1.4078(19) . ?
C21 C22 1.4021(19) . ?
C21 C29 1.5376(18) . ?
C22 C23 1.4024(18) . ?
C23 C24 1.3840(18) . ?
C24 N2 1.3865(16) . ?
C25 C28 1.527(2) . ?
C25 C26 1.536(2) . ?
C25 C27 1.5413(18) . ?
C29 C31A 1.459(7) . ?
C29 C32A 1.482(8) . ?
C29 C30 1.502(3) . ?
C29 C32 1.520(4) . ?
C29 C31 1.563(3) . ?
C29 C30A 1.573(7) . ?
C33 C38 1.3968(19) . ?
C33 C34 1.398(2) . ?
C33 N1 1.4508(16) . ?
C34 C35 1.393(2) . ?
C34 C39 1.522(2) . ?
C35 C36 1.384(2) . ?
C36 C37 1.379(2) . ?
C37 C38 1.394(2) . ?
C38 C42 1.517(2) . ?
C39 C41 1.525(2) . ?
C39 C40 1.527(2) . ?
C42 C43 1.527(2) . ?
C42 C44 1.529(2) . ?
C1S Cl1 1.7494(18) . ?
C1S Cl2 1.7709(17) . ?
