#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:19:55 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249180.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_7249180
loop_
_publ_author_name
'Petdee, Sujinda'
'Chantanop, Nuttapong'
'Arunlimsawat, Suangsiri'
'Saenubol, Atthapon'
'Nalaoh, Phattananawee'
'Sudyoadsuk, Taweesak'
'Promarak, Vinich'
_publ_section_title
;
 Excited-state intramolecular proton-transfer solid-state fluorophores
 with aggregation-induced emission as efficient emitters for
 electroluminescent devices
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4698
_journal_page_last               4707
_journal_paper_doi               10.1039/D4CE00660G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C41 H31 N3 O'
_chemical_formula_sum            'C41 H31 N3 O'
_chemical_formula_weight         581.69
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-02-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-10 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                106.157(5)
_cell_angle_beta                 97.582(5)
_cell_angle_gamma                98.728(6)
_cell_formula_units_Z            2
_cell_length_a                   10.6202(17)
_cell_length_b                   11.1341(18)
_cell_length_c                   13.581(2)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.30
_cell_volume                     1498.7(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43101
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.943
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0992 before and 0.0695 after correction.
The Ratio of minimum to maximum transmission is 0.9324.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/methanol'
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.216
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0247(17)
_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   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0462
_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)+(0.0410P)²+0.9057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5096
_reflns_number_total             6610
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00660g2.cif
_cod_data_source_block           vippn_nc02120
_cod_depositor_comments
'Adding full bibliography for 7249179--7249180.cif.'
_cod_database_code               7249180
_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_max   0.983
_shelx_estimated_absorpt_t_min   0.974
_olex2_refinement_description
;
1. Others
 Fixed Sof: N3A(0.8) N3B(0.2) C31A(0.8) H31A(0.8) C31B(0.2) H31B(0.2)
 C32A(0.8) H32A(0.8) C32B(0.2) H32B(0.2) H34(0.8) H34A(0.2)
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C31A(H31A), C31B(H31B), C32A(H32A), C32B(H32B), C34(H34),
 C34(H34A), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.67163(10) 0.28490(11) 0.54469(9) 0.0202(3) Uani 1 1 d . . . . .
N1 N 0.35959(12) 0.32924(12) 0.34363(9) 0.0156(3) Uani 1 1 d . . . . .
N2 N 0.57106(12) 0.34213(12) 0.38457(10) 0.0167(3) Uani 1 1 d . . . . .
N3A N 1.0545(4) 0.1547(3) 0.9494(3) 0.0386(9) Uani 0.8 1 d . . P A 1
N3B N 1.0478(19) 0.1012(13) 0.9263(15) 0.046(4) Uani 0.2 1 d . . P A 2
C1 C 0.22532(16) 0.51742(17) 0.04351(13) 0.0256(4) Uani 1 1 d . . . . .
H1A H 0.182465 0.542479 -0.011235 0.031 Uiso 1 1 calc R U . . .
C2 C 0.18415(16) 0.54120(16) 0.13838(13) 0.0238(4) Uani 1 1 d . . . . .
H2 H 0.113383 0.583313 0.148691 0.029 Uiso 1 1 calc R U . . .
C3 C 0.24531(15) 0.50406(15) 0.21849(12) 0.0197(3) Uani 1 1 d . . . . .
H3 H 0.216829 0.521448 0.283534 0.024 Uiso 1 1 calc R U . . .
C4 C 0.34850(14) 0.44127(14) 0.20377(11) 0.0164(3) Uani 1 1 d . . . . .
C5 C 0.41863(14) 0.39899(14) 0.28498(11) 0.0161(3) Uani 1 1 d . . . . .
C6 C 0.45671(14) 0.29641(14) 0.40240(11) 0.0157(3) Uani 1 1 d . . . . .
C7 C 0.44206(14) 0.21975(14) 0.47390(11) 0.0155(3) Uani 1 1 d . . . . .
C8 C 0.55298(14) 0.21930(14) 0.54395(11) 0.0156(3) Uani 1 1 d . . . . .
C9 C 0.54265(15) 0.14906(14) 0.61548(11) 0.0162(3) Uani 1 1 d . . . . .
C10 C 0.66093(15) 0.15292(15) 0.68686(12) 0.0184(3) Uani 1 1 d . . . . .
H10 H 0.740024 0.181493 0.667275 0.022 Uiso 1 1 calc R U . . .
C11 C 0.67317(14) 0.12164(15) 0.77630(12) 0.0179(3) Uani 1 1 d . . . . .
C12 C 0.56186(14) 0.08275(15) 0.82446(11) 0.0177(3) Uani 1 1 d . . . . .
C13 C 0.53258(15) -0.04118(15) 0.82978(12) 0.0204(3) Uani 1 1 d . . . . .
H13 H 0.587179 -0.099504 0.807186 0.025 Uiso 1 1 calc R U . . .
C14 C 0.42380(16) -0.07944(17) 0.86804(13) 0.0255(4) Uani 1 1 d . . . . .
H14 H 0.403815 -0.164534 0.870511 0.031 Uiso 1 1 calc R U . . .
C15 C 0.34449(15) 0.00349(18) 0.90239(12) 0.0258(4) Uani 1 1 d . . . . .
H15 H 0.268888 -0.024251 0.926844 0.031 Uiso 1 1 calc R U . . .
C16 C 0.87440(16) 0.61759(16) 0.24082(13) 0.0238(4) Uani 1 1 d . . . . .
H16 H 0.948206 0.665626 0.227053 0.029 Uiso 1 1 calc R U . . .
C17 C 0.76712(16) 0.67147(15) 0.25947(12) 0.0218(3) Uani 1 1 d . . . . .
H17 H 0.767329 0.756235 0.257800 0.026 Uiso 1 1 calc R U . . .
C18 C 0.65960(15) 0.60243(15) 0.28052(12) 0.0190(3) Uani 1 1 d . . . . .
H18 H 0.586464 0.639984 0.293400 0.023 Uiso 1 1 calc R U . . .
C19 C 0.65858(14) 0.47765(15) 0.28284(11) 0.0171(3) Uani 1 1 d . . . . .
C20 C 0.76613(15) 0.42422(15) 0.26330(12) 0.0205(3) Uani 1 1 d . . . . .
H20 H 0.765988 0.339233 0.264328 0.025 Uiso 1 1 calc R U . . .
C21 C 0.87387(16) 0.49352(16) 0.24227(13) 0.0232(4) Uani 1 1 d . . . . .
H21 H 0.946952 0.456063 0.228932 0.028 Uiso 1 1 calc R U . . .
C22 C 0.54882(14) 0.40676(14) 0.31307(11) 0.0163(3) Uani 1 1 d . . . . .
C23 C 0.32875(16) 0.45725(17) 0.02865(12) 0.0251(4) Uani 1 1 d . . . . .
H23 H 0.358269 0.442242 -0.035935 0.030 Uiso 1 1 calc R U . . .
C24 C 0.38949(15) 0.41877(16) 0.10790(12) 0.0211(3) Uani 1 1 d . . . . .
H24 H 0.460010 0.376467 0.096901 0.025 Uiso 1 1 calc R U . . .
C25 C 0.32432(14) 0.14417(14) 0.47417(11) 0.0165(3) Uani 1 1 d . . . . .
H25 H 0.249732 0.142193 0.426237 0.020 Uiso 1 1 calc R U . . .
C26 C 0.31281(14) 0.07213(14) 0.54197(12) 0.0174(3) Uani 1 1 d . . . . .
C27 C 0.42242(15) 0.07514(14) 0.61121(11) 0.0173(3) Uani 1 1 d . . . . .
H27 H 0.415406 0.025118 0.657362 0.021 Uiso 1 1 calc R U . . .
C28 C 0.48363(16) 0.16763(16) 0.86276(12) 0.0226(4) Uani 1 1 d . . . . .
H28 H 0.504301 0.253656 0.862677 0.027 Uiso 1 1 calc R U . . .
C29 C 0.37584(16) 0.12728(18) 0.90096(13) 0.0284(4) Uani 1 1 d . . . . .
H29 H 0.322744 0.185929 0.926567 0.034 Uiso 1 1 calc R U . . .
C30 C 0.80421(15) 0.12847(16) 0.83412(13) 0.0230(4) Uani 1 1 d . . . . .
C31A C 0.8309(3) 0.1758(3) 0.9452(2) 0.0280(7) Uani 0.8 1 d . . P A 1
H31A H 0.763883 0.198475 0.982299 0.034 Uiso 0.8 1 calc R U P A 1
C31B C 0.8228(12) 0.1149(11) 0.9281(10) 0.023(2) Uani 0.2 1 d . . P A 2
H31B H 0.751451 0.105202 0.962570 0.028 Uiso 0.2 1 calc R U P A 2
C32A C 0.9545(3) 0.1885(3) 0.9984(3) 0.0417(8) Uani 0.8 1 d . . P A 1
H32A H 0.971073 0.222248 1.072246 0.050 Uiso 0.8 1 calc R U P A 1
C32B C 0.9465(10) 0.1148(12) 0.9771(8) 0.028(2) Uani 0.2 1 d . . P A 2
H32B H 0.960695 0.124701 1.049669 0.033 Uiso 0.2 1 calc R U P A 2
C34 C 1.02745(16) 0.11029(17) 0.84198(16) 0.0289(4) Uani 1 1 d . . . . .
H34 H 1.094602 0.085181 0.805960 0.035 Uiso 0.8 1 calc R U P A 1
H34A H 1.100424 0.125654 0.810378 0.035 Uiso 0.2 1 calc R U P A 2
C35 C 0.90704(15) 0.10065(15) 0.78447(14) 0.0241(4) Uani 1 1 d . . . . .
H35 H 0.894519 0.074834 0.710478 0.029 Uiso 1 1 calc R U . . .
C36 C 0.18473(15) -0.00817(16) 0.54034(13) 0.0245(4) Uani 1 1 d . . . . .
H36A H 0.114242 0.025923 0.510501 0.037 Uiso 1 1 calc R U . . .
H36B H 0.176227 -0.006535 0.611656 0.037 Uiso 1 1 calc R U . . .
H36C H 0.180258 -0.096207 0.497794 0.037 Uiso 1 1 calc R U . . .
C37 C 0.22545(14) 0.31413(14) 0.35387(11) 0.0156(3) Uani 1 1 d . . . . .
C38 C 0.13051(15) 0.23239(15) 0.27350(12) 0.0190(3) Uani 1 1 d . . . . .
H38 H 0.151741 0.189529 0.208793 0.023 Uiso 1 1 calc R U . . .
C39 C 0.00360(16) 0.21446(16) 0.28959(14) 0.0241(4) Uani 1 1 d . . . . .
H39 H -0.063016 0.159130 0.235177 0.029 Uiso 1 1 calc R U . . .
C40 C -0.02685(16) 0.27649(17) 0.38424(14) 0.0258(4) Uani 1 1 d . . . . .
H40 H -0.113726 0.261862 0.395010 0.031 Uiso 1 1 calc R U . . .
C41 C 0.06891(16) 0.35975(16) 0.46325(13) 0.0239(4) Uani 1 1 d . . . . .
H41 H 0.047770 0.402859 0.527936 0.029 Uiso 1 1 calc R U . . .
C42 C 0.19536(15) 0.37986(15) 0.44757(12) 0.0195(3) Uani 1 1 d . . . . .
H42 H 0.261241 0.438420 0.500763 0.023 Uiso 1 1 calc R U . . .
H1 H 0.664(2) 0.317(2) 0.4862(18) 0.049(6) Uiso 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 0.0033 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
C8 O1 H1 107.3(13) . . ?
C5 N1 C37 125.85(12) . . ?
C6 N1 C5 107.24(12) . . ?
C6 N1 C37 126.11(12) . . ?
C6 N2 C22 107.05(12) . . ?
C32A N3A C34 116.7(3) . . ?
C34 N3B C32B 113.5(16) . . ?
C2 C1 H1A 120.1 . . ?
C23 C1 H1A 120.1 . . ?
C23 C1 C2 119.83(15) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.55(15) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.13(15) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 123.41(14) . . ?
C3 C4 C24 118.65(14) . . ?
C24 C4 C5 117.93(14) . . ?
N1 C5 C4 124.75(13) . . ?
C22 C5 N1 105.44(12) . . ?
C22 C5 C4 129.55(14) . . ?
N1 C6 C7 127.28(13) . . ?
N2 C6 N1 110.18(12) . . ?
N2 C6 C7 122.53(13) . . ?
C8 C7 C6 118.56(13) . . ?
C25 C7 C6 123.16(13) . . ?
C25 C7 C8 118.26(13) . . ?
O1 C8 C7 121.72(13) . . ?
O1 C8 C9 117.90(13) . . ?
C9 C8 C7 120.38(14) . . ?
C8 C9 C10 117.96(14) . . ?
C27 C9 C8 118.35(13) . . ?
C27 C9 C10 123.62(13) . . ?
C9 C10 H10 115.4 . . ?
C11 C10 C9 129.19(15) . . ?
C11 C10 H10 115.4 . . ?
C10 C11 C12 124.05(14) . . ?
C10 C11 C30 119.74(14) . . ?
C30 C11 C12 116.19(13) . . ?
C13 C12 C11 120.18(14) . . ?
C28 C12 C11 121.16(14) . . ?
C28 C12 C13 118.64(15) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.97(15) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.08(16) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C29 119.09(16) . . ?
C29 C15 H15 120.5 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C21 119.92(15) . . ?
C21 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.38(15) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.08(14) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C22 120.50(14) . . ?
C20 C19 C18 119.10(14) . . ?
C20 C19 C22 120.26(14) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.77(15) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 119.74(15) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
N2 C22 C19 120.27(13) . . ?
C5 C22 N2 110.08(13) . . ?
C5 C22 C19 129.54(13) . . ?
C1 C23 H23 120.0 . . ?
C1 C23 C24 119.95(15) . . ?
C24 C23 H23 120.0 . . ?
C4 C24 H24 119.6 . . ?
C23 C24 C4 120.88(15) . . ?
C23 C24 H24 119.6 . . ?
C7 C25 H25 118.9 . . ?
C26 C25 C7 122.21(14) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 118.43(14) . . ?
C25 C26 C36 120.92(14) . . ?
C27 C26 C36 120.65(14) . . ?
C9 C27 H27 118.9 . . ?
C26 C27 C9 122.29(14) . . ?
C26 C27 H27 118.9 . . ?
C12 C28 H28 119.9 . . ?
C29 C28 C12 120.23(16) . . ?
C29 C28 H28 119.9 . . ?
C15 C29 C28 120.89(16) . . ?
C15 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31A C30 C11 119.75(19) . . ?
C31B C30 C11 122.3(5) . . ?
C31B C30 C35 110.7(5) . . ?
C35 C30 C11 122.68(15) . . ?
C35 C30 C31A 117.34(19) . . ?
C30 C31A H31A 120.2 . . ?
C32A C31A C30 119.6(3) . . ?
C32A C31A H31A 120.2 . . ?
C30 C31B H31B 119.8 . . ?
C30 C31B C32B 120.4(10) . . ?
C32B C31B H31B 119.8 . . ?
N3A C32A C31A 123.0(3) . . ?
N3A C32A H32A 118.5 . . ?
C31A C32A H32A 118.5 . . ?
N3B C32B C31B 123.3(13) . . ?
N3B C32B H32B 118.3 . . ?
C31B C32B H32B 118.3 . . ?
N3A C34 H34 118.6 . . ?
N3A C34 C35 122.9(2) . . ?
N3B C34 H34A 117.1 . . ?
N3B C34 C35 125.9(10) . . ?
C35 C34 H34 118.6 . . ?
C35 C34 H34A 117.1 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.36(17) . . ?
C34 C35 H35 119.8 . . ?
C26 C36 H36A 109.5 . . ?
C26 C36 H36B 109.5 . . ?
C26 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N1 120.58(14) . . ?
C38 C37 C42 121.36(14) . . ?
C42 C37 N1 118.01(13) . . ?
C37 C38 H38 120.8 . . ?
C37 C38 C39 118.48(15) . . ?
C39 C38 H38 120.8 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.59(15) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.23(15) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.69(15) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 H42 120.2 . . ?
C41 C42 C37 119.59(15) . . ?
C41 C42 H42 120.2 . . ?
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
O1 C8 1.3545(18) . ?
O1 H1 0.96(2) . ?
N1 C5 1.3996(19) . ?
N1 C6 1.3763(18) . ?
N1 C37 1.4387(19) . ?
N2 C6 1.3233(19) . ?
N2 C22 1.3770(19) . ?
N3A C32A 1.372(6) . ?
N3A C34 1.379(5) . ?
N3B C32B 1.36(2) . ?
N3B C34 1.17(2) . ?
C1 H1A 0.9500 . ?
C1 C2 1.384(2) . ?
C1 C23 1.379(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(2) . ?
C4 C5 1.474(2) . ?
C4 C24 1.396(2) . ?
C5 C22 1.368(2) . ?
C6 C7 1.468(2) . ?
C7 C8 1.415(2) . ?
C7 C25 1.398(2) . ?
C8 C9 1.411(2) . ?
C9 C10 1.469(2) . ?
C9 C27 1.395(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.349(2) . ?
C11 C12 1.490(2) . ?
C11 C30 1.485(2) . ?
C12 C13 1.392(2) . ?
C12 C28 1.390(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(3) . ?
C15 H15 0.9500 . ?
C15 C29 1.374(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(2) . ?
C16 C21 1.386(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(2) . ?
C19 C20 1.388(2) . ?
C19 C22 1.476(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(2) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.384(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.385(2) . ?
C26 C27 1.387(2) . ?
C26 C36 1.504(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.383(2) . ?
C29 H29 0.9500 . ?
C30 C31A 1.425(4) . ?
C30 C31B 1.319(13) . ?
C30 C35 1.387(2) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.379(4) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.392(16) . ?
C32A H32A 0.9500 . ?
C32B H32B 0.9500 . ?
C34 H34 0.9500 . ?
C34 H34A 0.9500 . ?
C34 C35 1.380(2) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.384(2) . ?
C37 C42 1.385(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(2) . ?
C42 H42 0.9500 . ?
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
O1 C8 C9 C10 0.7(2) . . . . ?
O1 C8 C9 C27 -176.26(13) . . . . ?
N1 C5 C22 N2 1.37(17) . . . . ?
N1 C5 C22 C19 -174.55(15) . . . . ?
N1 C6 C7 C8 -166.45(14) . . . . ?
N1 C6 C7 C25 15.4(2) . . . . ?
N1 C37 C38 C39 175.74(13) . . . . ?
N1 C37 C42 C41 -174.80(13) . . . . ?
N2 C6 C7 C8 15.0(2) . . . . ?
N2 C6 C7 C25 -163.10(14) . . . . ?
N3A C34 C35 C30 -4.2(3) . . . . ?
N3B C34 C35 C30 25.5(9) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C1 C23 C24 C4 -0.7(3) . . . . ?
C2 C1 C23 C24 1.2(3) . . . . ?
C2 C3 C4 C5 179.88(15) . . . . ?
C2 C3 C4 C24 1.0(2) . . . . ?
C3 C4 C5 N1 49.3(2) . . . . ?
C3 C4 C5 C22 -137.37(17) . . . . ?
C3 C4 C24 C23 -0.3(2) . . . . ?
C4 C5 C22 N2 -172.98(15) . . . . ?
C4 C5 C22 C19 11.1(3) . . . . ?
C5 N1 C6 N2 0.57(16) . . . . ?
C5 N1 C6 C7 -178.09(14) . . . . ?
C5 N1 C37 C38 75.81(19) . . . . ?
C5 N1 C37 C42 -106.60(17) . . . . ?
C5 C4 C24 C23 -179.31(15) . . . . ?
C6 N1 C5 C4 173.53(14) . . . . ?
C6 N1 C5 C22 -1.17(16) . . . . ?
C6 N1 C37 C38 -115.74(16) . . . . ?
C6 N1 C37 C42 61.9(2) . . . . ?
C6 N2 C22 C5 -1.05(17) . . . . ?
C6 N2 C22 C19 175.31(13) . . . . ?
C6 C7 C8 O1 -1.6(2) . . . . ?
C6 C7 C8 C9 178.66(13) . . . . ?
C6 C7 C25 C26 179.68(14) . . . . ?
C7 C8 C9 C10 -179.55(14) . . . . ?
C7 C8 C9 C27 3.5(2) . . . . ?
C7 C25 C26 C27 -0.4(2) . . . . ?
C7 C25 C26 C36 179.97(14) . . . . ?
C8 C7 C25 C26 1.5(2) . . . . ?
C8 C9 C10 C11 162.38(16) . . . . ?
C8 C9 C27 C26 -2.3(2) . . . . ?
C9 C10 C11 C12 -4.1(3) . . . . ?
C9 C10 C11 C30 177.62(15) . . . . ?
C10 C9 C27 C26 -179.10(15) . . . . ?
C10 C11 C12 C13 113.29(18) . . . . ?
C10 C11 C12 C28 -65.3(2) . . . . ?
C10 C11 C30 C31A 140.1(2) . . . . ?
C10 C11 C30 C31B 171.2(6) . . . . ?
C10 C11 C30 C35 -34.2(2) . . . . ?
C11 C12 C13 C14 -175.55(14) . . . . ?
C11 C12 C28 C29 175.78(14) . . . . ?
C11 C30 C31A C32A -176.5(2) . . . . ?
C11 C30 C31B C32B 176.3(8) . . . . ?
C11 C30 C35 C34 179.05(15) . . . . ?
C12 C11 C30 C31A -38.3(2) . . . . ?
C12 C11 C30 C31B -7.3(6) . . . . ?
C12 C11 C30 C35 147.33(15) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
C12 C28 C29 C15 0.4(2) . . . . ?
C13 C12 C28 C29 -2.8(2) . . . . ?
C13 C14 C15 C29 -1.6(2) . . . . ?
C14 C15 C29 C28 1.9(2) . . . . ?
C16 C17 C18 C19 -0.1(2) . . . . ?
C17 C16 C21 C20 -0.5(2) . . . . ?
C17 C18 C19 C20 -0.3(2) . . . . ?
C17 C18 C19 C22 175.30(14) . . . . ?
C18 C19 C20 C21 0.4(2) . . . . ?
C18 C19 C22 N2 -132.46(15) . . . . ?
C18 C19 C22 C5 43.1(2) . . . . ?
C19 C20 C21 C16 0.1(2) . . . . ?
C20 C19 C22 N2 43.1(2) . . . . ?
C20 C19 C22 C5 -141.34(17) . . . . ?
C21 C16 C17 C18 0.6(2) . . . . ?
C22 N2 C6 N1 0.27(16) . . . . ?
C22 N2 C6 C7 179.01(13) . . . . ?
C22 C19 C20 C21 -175.26(14) . . . . ?
C23 C1 C2 C3 -0.5(3) . . . . ?
C24 C4 C5 N1 -131.82(16) . . . . ?
C24 C4 C5 C22 41.6(2) . . . . ?
C25 C7 C8 O1 176.62(13) . . . . ?
C25 C7 C8 C9 -3.1(2) . . . . ?
C25 C26 C27 C9 0.8(2) . . . . ?
C27 C9 C10 C11 -20.8(3) . . . . ?
C28 C12 C13 C14 3.1(2) . . . . ?
C30 C11 C12 C13 -68.35(19) . . . . ?
C30 C11 C12 C28 113.08(17) . . . . ?
C30 C31A C32A N3A -1.6(5) . . . . ?
C30 C31B C32B N3B -14.3(19) . . . . ?
C31A C30 C35 C34 4.6(3) . . . . ?
C31B C30 C35 C34 -23.8(6) . . . . ?
C32A N3A C34 C35 0.7(4) . . . . ?
C32B N3B C34 C35 -17.2(15) . . . . ?
C34 N3A C32A C31A 2.1(5) . . . . ?
C34 N3B C32B C31B 11.7(19) . . . . ?
C35 C30 C31A C32A -1.8(4) . . . . ?
C35 C30 C31B C32B 19.1(12) . . . . ?
C36 C26 C27 C9 -179.58(15) . . . . ?
C37 N1 C5 C4 -16.2(2) . . . . ?
C37 N1 C5 C22 169.08(14) . . . . ?
C37 N1 C6 N2 -169.65(13) . . . . ?
C37 N1 C6 C7 11.7(2) . . . . ?
C37 C38 C39 C40 -0.4(2) . . . . ?
C38 C37 C42 C41 2.8(2) . . . . ?
C38 C39 C40 C41 1.6(2) . . . . ?
C39 C40 C41 C42 -0.6(2) . . . . ?
C40 C41 C42 C37 -1.6(2) . . . . ?
C42 C37 C38 C39 -1.8(2) . . . . ?
