#------------------------------------------------------------------------------
#$Date: 2023-05-09 01:49:08 +0300 (Tue, 09 May 2023) $
#$Revision: 283602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712974.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_7712974
loop_
_publ_author_name
'Arumugam, Ramar'
'Nayak, Prakash'
'Dey, Bijoy'
'Kannan, Ramkumar'
'Venkatasubbaiah, Krishnan'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 2-Hydroxyphenyl Benzimidazoles and their Boron Complexes: Synthesis,
 Structure, Aggregation-Induced Emission and Picric acid Sensing
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01199B
_journal_year                    2023
_chemical_formula_moiety         'C40 H29 N5 O2, C H2 Cl2 '
_chemical_formula_sum            'C41 H31 Cl2 N5 O2'
_chemical_formula_weight         696.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-05 deposited with the CCDC.	2023-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                94.276(2)
_cell_angle_beta                 102.900(2)
_cell_angle_gamma                93.460(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8967(2)
_cell_length_b                   12.4713(2)
_cell_length_c                   12.8652(3)
_cell_measurement_reflns_used    11742
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.4840
_cell_measurement_theta_min      2.7590
_cell_volume                     1694.12(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31758
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.627
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       Block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0589
_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)+(0.0748P)²+1.0107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5530
_reflns_number_total             6896
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01199b2.cif
_cod_data_source_block           Ligand4
_cod_database_code               7712974
_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   0.977
_shelx_estimated_absorpt_t_max   0.984
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
Cl Cl 0.89097(11) 0.75450(10) 0.30268(9) 0.1076(4) Uani 1 1 d . . . . .
Cl1 Cl 0.95125(11) 0.98277(12) 0.35248(15) 0.1542(7) Uani 1 1 d . . . . .
N3 N 0.32301(17) 0.47687(13) 0.41593(14) 0.0388(4) Uani 1 1 d . . . . .
O1 O 0.78474(18) 0.76005(16) 0.00288(18) 0.0678(5) Uani 1 1 d . . . . .
H1 H 0.820206 0.705569 0.019349 0.102 Uiso 1 1 calc R U . . .
N5 N 0.26834(17) 0.03060(14) 0.34671(14) 0.0393(4) Uani 1 1 d . . . . .
N2 N 0.68535(17) 0.50942(14) 0.17338(14) 0.0390(4) Uani 1 1 d . . . . .
N4 N 0.25735(19) -0.14375(14) 0.37675(16) 0.0454(4) Uani 1 1 d . . . . .
N1 N 0.81040(18) 0.56645(17) 0.06909(15) 0.0473(5) Uani 1 1 d . . . . .
O2 O 0.2491(3) -0.19427(14) 0.56671(16) 0.0796(7) Uani 1 1 d . . . . .
H2 H 0.239516 -0.202534 0.501485 0.119 Uiso 1 1 calc R U . . .
C17 C 0.36371(19) 0.31827(15) 0.33600(16) 0.0336(4) Uani 1 1 d . . . . .
C22 C 0.29439(19) 0.36676(15) 0.40435(16) 0.0346(4) Uani 1 1 d . . . . .
C25 C 0.4118(2) 0.50083(16) 0.35780(16) 0.0358(4) Uani 1 1 d . . . . .
C15 C 0.5257(2) 0.40804(16) 0.24030(16) 0.0369(4) Uani 1 1 d . . . . .
H15 H 0.540485 0.345858 0.201878 0.044 Uiso 1 1 calc R U . . .
C19 C 0.27682(19) 0.14637(16) 0.36477(17) 0.0367(4) Uani 1 1 d . . . . .
C16 C 0.43859(19) 0.40499(15) 0.30509(16) 0.0345(4) Uani 1 1 d . . . . .
C20 C 0.2057(2) 0.19530(17) 0.43025(17) 0.0390(5) Uani 1 1 d . . . . .
H20 H 0.151928 0.152661 0.459926 0.047 Uiso 1 1 calc R U . . .
C18 C 0.3556(2) 0.20636(16) 0.31663(17) 0.0371(4) Uani 1 1 d . . . . .
H18 H 0.401833 0.173034 0.272614 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2142(2) 0.30556(17) 0.45144(17) 0.0385(5) Uani 1 1 d . . . . .
H21 H 0.167885 0.338178 0.495805 0.046 Uiso 1 1 calc R U . . .
C2 C 0.7898(2) 0.44838(17) 0.19143(17) 0.0403(5) Uani 1 1 d . . . . .
C29 C 0.2197(2) -0.02751(18) 0.24726(17) 0.0413(5) Uani 1 1 d . . . . .
C14 C 0.5893(2) 0.50569(17) 0.23485(16) 0.0374(4) Uani 1 1 d . . . . .
C1 C 0.7027(2) 0.57771(18) 0.09788(17) 0.0409(5) Uani 1 1 d . . . . .
C26 C 0.4754(2) 0.59979(16) 0.35037(17) 0.0419(5) Uani 1 1 d . . . . .
H26 H 0.457149 0.663216 0.384577 0.050 Uiso 1 1 calc R U . . .
C7 C 0.8671(2) 0.48536(19) 0.12680(17) 0.0446(5) Uani 1 1 d . . . . .
C23 C 0.2668(2) 0.55256(18) 0.47953(18) 0.0438(5) Uani 1 1 d . . . . .
H23A H 0.320191 0.619568 0.495585 0.053 Uiso 1 1 calc R U . . .
H23B H 0.264279 0.523422 0.546913 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5658(2) 0.60038(17) 0.29085(17) 0.0413(5) Uani 1 1 d . . . . .
H27 H 0.612263 0.664640 0.287684 0.050 Uiso 1 1 calc R U . . .
C28 C 0.2887(2) -0.04436(16) 0.42078(18) 0.0398(5) Uani 1 1 d . . . . .
C3 C 0.8202(2) 0.36523(19) 0.25638(18) 0.0471(5) Uani 1 1 d . . . . .
H3 H 0.767700 0.341290 0.299237 0.057 Uiso 1 1 calc R U . . .
C8 C 0.6159(2) 0.65686(18) 0.05394(17) 0.0419(5) Uani 1 1 d . . . . .
C35 C 0.3393(2) -0.02082(17) 0.53642(17) 0.0401(5) Uani 1 1 d . . . . .
C34 C 0.2135(2) -0.13523(18) 0.26739(19) 0.0449(5) Uani 1 1 d . . . . .
C36 C 0.4128(2) 0.07305(18) 0.58436(19) 0.0457(5) Uani 1 1 d . . . . .
H36 H 0.431936 0.125310 0.541259 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6638(2) 0.74718(19) 0.01083(18) 0.0481(5) Uani 1 1 d . . . . .
C40 C 0.3154(3) -0.09989(18) 0.6043(2) 0.0513(6) Uani 1 1 d . . . . .
C30 C 0.1801(2) 0.0071(2) 0.1464(2) 0.0528(6) Uani 1 1 d . . . . .
H30 H 0.184243 0.079816 0.134754 0.063 Uiso 1 1 calc R U . . .
C12 C 0.5842(3) 0.8272(2) -0.0235(2) 0.0573(6) Uani 1 1 d . . . . .
H12 H 0.616093 0.888126 -0.049205 0.069 Uiso 1 1 calc R U . . .
C9 C 0.4873(2) 0.6471(2) 0.05139(18) 0.0500(6) Uani 1 1 d . . . . .
H9 H 0.453003 0.585922 0.075092 0.060 Uiso 1 1 calc R U . . .
C33 C 0.1667(3) -0.2144(2) 0.1835(2) 0.0576(6) Uani 1 1 d . . . . .
H33 H 0.162488 -0.287010 0.195636 0.069 Uiso 1 1 calc R U . . .
C6 C 0.9810(2) 0.4401(2) 0.1273(2) 0.0565(6) Uani 1 1 d . . . . .
H6 H 1.034729 0.465529 0.086119 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4096(3) 0.7258(2) 0.0146(2) 0.0581(7) Uani 1 1 d . . . . .
H10 H 0.323809 0.717428 0.012848 0.070 Uiso 1 1 calc R U . . .
C4 C 0.9317(3) 0.3201(2) 0.2541(2) 0.0573(6) Uani 1 1 d . . . . .
H4 H 0.954845 0.263790 0.296054 0.069 Uiso 1 1 calc R U . . .
C11 C 0.4597(3) 0.8170(2) -0.0197(2) 0.0613(7) Uani 1 1 d . . . . .
H11 H 0.408444 0.872215 -0.040391 0.074 Uiso 1 1 calc R U . . .
C37 C 0.4574(2) 0.0904(2) 0.6929(2) 0.0538(6) Uani 1 1 d . . . . .
H37 H 0.506324 0.153512 0.722747 0.065 Uiso 1 1 calc R U . . .
C32 C 0.1267(3) -0.1827(2) 0.0818(2) 0.0625(7) Uani 1 1 d . . . . .
H32 H 0.094785 -0.234463 0.024727 0.075 Uiso 1 1 calc R U . . .
C5 C 1.0120(3) 0.3568(2) 0.1900(2) 0.0607(7) Uani 1 1 d . . . . .
H5 H 1.086659 0.324388 0.190126 0.073 Uiso 1 1 calc R U . . .
C38 C 0.4297(3) 0.0146(2) 0.7571(2) 0.0597(7) Uani 1 1 d . . . . .
H38 H 0.458595 0.027117 0.831000 0.072 Uiso 1 1 calc R U . . .
C39 C 0.3596(3) -0.0800(2) 0.7138(2) 0.0614(7) Uani 1 1 d . . . . .
H39 H 0.341769 -0.131051 0.758616 0.074 Uiso 1 1 calc R U . . .
C31 C 0.1335(3) -0.0733(3) 0.0633(2) 0.0666(8) Uani 1 1 d . . . . .
H31 H 0.106395 -0.053968 -0.006111 0.080 Uiso 1 1 calc R U . . .
C24 C 0.1358(3) 0.5762(2) 0.4251(2) 0.0611(7) Uani 1 1 d . . . . .
H24A H 0.138309 0.610129 0.360951 0.092 Uiso 1 1 calc R U . . .
H24B H 0.102327 0.623526 0.472321 0.092 Uiso 1 1 calc R U . . .
H24C H 0.082774 0.510053 0.407169 0.092 Uiso 1 1 calc R U . . .
C C 0.8832(4) 0.8806(3) 0.2542(4) 0.0985(12) Uani 1 1 d . . . . .
HA H 0.926144 0.882117 0.195889 0.118 Uiso 1 1 calc R U . . .
HB H 0.795453 0.893093 0.226077 0.118 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'
Cl Cl 0.1484 0.1585 '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
C22 N3 C25 108.62(16) . . ?
C22 N3 C23 124.28(18) . . ?
C25 N3 C23 127.10(17) . . ?
C13 O1 H1 109.5 . . ?
C28 N5 C29 106.32(17) . . ?
C28 N5 C19 128.73(18) . . ?
C29 N5 C19 124.44(17) . . ?
C1 N2 C2 106.41(17) . . ?
C1 N2 C14 129.51(18) . . ?
C2 N2 C14 123.70(17) . . ?
C28 N4 C34 105.86(18) . . ?
C1 N1 C7 105.97(18) . . ?
C40 O2 H2 109.5 . . ?
C18 C17 C22 119.93(18) . . ?
C18 C17 C16 133.63(19) . . ?
C22 C17 C16 106.32(17) . . ?
N3 C22 C21 129.07(19) . . ?
N3 C22 C17 109.38(17) . . ?
C21 C22 C17 121.53(18) . . ?
N3 C25 C26 129.71(19) . . ?
N3 C25 C16 109.25(17) . . ?
C26 C25 C16 120.98(19) . . ?
C14 C15 C16 118.21(19) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C18 C19 C20 121.67(19) . . ?
C18 C19 N5 118.82(19) . . ?
C20 C19 N5 119.51(18) . . ?
C15 C16 C25 120.25(18) . . ?
C15 C16 C17 133.33(19) . . ?
C25 C16 C17 106.40(17) . . ?
C21 C20 C19 120.97(18) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C18 C17 118.03(19) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C20 C21 C22 117.84(19) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
C3 C2 C7 122.5(2) . . ?
C3 C2 N2 131.5(2) . . ?
C7 C2 N2 105.99(18) . . ?
C30 C29 C34 123.3(2) . . ?
C30 C29 N5 130.8(2) . . ?
C34 C29 N5 105.83(19) . . ?
C15 C14 C27 121.33(19) . . ?
C15 C14 N2 119.06(19) . . ?
C27 C14 N2 119.57(18) . . ?
N1 C1 N2 112.25(19) . . ?
N1 C1 C8 122.06(19) . . ?
N2 C1 C8 125.67(19) . . ?
C27 C26 C25 117.93(19) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C2 C7 N1 109.4(2) . . ?
C2 C7 C6 120.0(2) . . ?
N1 C7 C6 130.7(2) . . ?
N3 C23 C24 113.4(2) . . ?
N3 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
N3 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C26 C27 C14 121.16(19) . . ?
C26 C27 H27 119.4 . . ?
C14 C27 H27 119.4 . . ?
N4 C28 N5 112.38(19) . . ?
N4 C28 C35 121.70(19) . . ?
N5 C28 C35 125.92(19) . . ?
C4 C3 C2 116.6(2) . . ?
C4 C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
C9 C8 C13 118.0(2) . . ?
C9 C8 C1 123.1(2) . . ?
C13 C8 C1 118.9(2) . . ?
C36 C35 C40 117.4(2) . . ?
C36 C35 C28 124.6(2) . . ?
C40 C35 C28 117.9(2) . . ?
C29 C34 C33 119.8(2) . . ?
C29 C34 N4 109.61(19) . . ?
C33 C34 N4 130.5(2) . . ?
C37 C36 C35 121.9(2) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
O1 C13 C12 118.2(2) . . ?
O1 C13 C8 122.4(2) . . ?
C12 C13 C8 119.4(2) . . ?
O2 C40 C39 117.8(2) . . ?
O2 C40 C35 122.5(2) . . ?
C39 C40 C35 119.7(2) . . ?
C29 C30 C31 116.1(2) . . ?
C29 C30 H30 121.9 . . ?
C31 C30 H30 121.9 . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C32 C33 C34 118.3(3) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C5 C6 C7 118.4(2) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C3 C4 C5 121.8(2) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C38 C37 C36 119.7(2) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C37 C38 C39 120.7(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 120.5(2) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C30 C31 C32 121.5(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl1 C Cl 112.0(3) . . ?
Cl1 C HA 109.2 . . ?
Cl C HA 109.2 . . ?
Cl1 C HB 109.2 . . ?
Cl C HB 109.2 . . ?
HA C HB 107.9 . . ?
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
Cl C 1.734(5) . ?
Cl1 C 1.732(4) . ?
N3 C22 1.379(3) . ?
N3 C25 1.380(3) . ?
N3 C23 1.454(3) . ?
O1 C13 1.346(3) . ?
O1 H1 0.8200 . ?
N5 C28 1.377(3) . ?
N5 C29 1.398(3) . ?
N5 C19 1.439(3) . ?
N2 C1 1.375(3) . ?
N2 C2 1.394(3) . ?
N2 C14 1.447(3) . ?
N4 C28 1.316(3) . ?
N4 C34 1.395(3) . ?
N1 C1 1.319(3) . ?
N1 C7 1.392(3) . ?
O2 C40 1.341(3) . ?
O2 H2 0.8200 . ?
C17 C18 1.393(3) . ?
C17 C22 1.408(3) . ?
C17 C16 1.448(3) . ?
C22 C21 1.392(3) . ?
C25 C26 1.399(3) . ?
C25 C16 1.408(3) . ?
C15 C14 1.378(3) . ?
C15 C16 1.397(3) . ?
C15 H15 0.9300 . ?
C19 C18 1.382(3) . ?
C19 C20 1.398(3) . ?
C20 C21 1.375(3) . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C21 H21 0.9300 . ?
C2 C3 1.389(3) . ?
C2 C7 1.391(3) . ?
C29 C30 1.383(3) . ?
C29 C34 1.387(3) . ?
C14 C27 1.404(3) . ?
C1 C8 1.465(3) . ?
C26 C27 1.377(3) . ?
C26 H26 0.9300 . ?
C7 C6 1.393(3) . ?
C23 C24 1.501(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C27 H27 0.9300 . ?
C28 C35 1.467(3) . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C8 C9 1.392(3) . ?
C8 C13 1.414(3) . ?
C35 C36 1.397(3) . ?
C35 C40 1.415(3) . ?
C34 C33 1.392(3) . ?
C36 C37 1.368(3) . ?
C36 H36 0.9300 . ?
C13 C12 1.393(4) . ?
C40 C39 1.382(4) . ?
C30 C31 1.394(4) . ?
C30 H30 0.9300 . ?
C12 C11 1.367(4) . ?
C12 H12 0.9300 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9300 . ?
C33 C32 1.379(4) . ?
C33 H33 0.9300 . ?
C6 C5 1.374(4) . ?
C6 H6 0.9300 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9300 . ?
C4 C5 1.409(4) . ?
C4 H4 0.9300 . ?
C11 H11 0.9300 . ?
C37 C38 1.363(4) . ?
C37 H37 0.9300 . ?
C32 C31 1.402(4) . ?
C32 H32 0.9300 . ?
C5 H5 0.9300 . ?
C38 C39 1.375(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C31 H31 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C HA 0.9700 . ?
C HB 0.9700 . ?
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
C25 N3 C22 C21 177.2(2) . . . . ?
C23 N3 C22 C21 -2.9(3) . . . . ?
C25 N3 C22 C17 -1.1(2) . . . . ?
C23 N3 C22 C17 178.84(19) . . . . ?
C18 C17 C22 N3 176.60(18) . . . . ?
C16 C17 C22 N3 0.1(2) . . . . ?
C18 C17 C22 C21 -1.8(3) . . . . ?
C16 C17 C22 C21 -178.29(19) . . . . ?
C22 N3 C25 C26 -175.4(2) . . . . ?
C23 N3 C25 C26 4.6(4) . . . . ?
C22 N3 C25 C16 1.7(2) . . . . ?
C23 N3 C25 C16 -178.3(2) . . . . ?
C28 N5 C19 C18 124.4(2) . . . . ?
C29 N5 C19 C18 -64.9(3) . . . . ?
C28 N5 C19 C20 -55.5(3) . . . . ?
C29 N5 C19 C20 115.2(2) . . . . ?
C14 C15 C16 C25 3.8(3) . . . . ?
C14 C15 C16 C17 -174.5(2) . . . . ?
N3 C25 C16 C15 179.71(18) . . . . ?
C26 C25 C16 C15 -2.9(3) . . . . ?
N3 C25 C16 C17 -1.6(2) . . . . ?
C26 C25 C16 C17 175.84(19) . . . . ?
C18 C17 C16 C15 3.6(4) . . . . ?
C22 C17 C16 C15 179.3(2) . . . . ?
C18 C17 C16 C25 -174.9(2) . . . . ?
C22 C17 C16 C25 0.9(2) . . . . ?
C18 C19 C20 C21 -1.7(3) . . . . ?
N5 C19 C20 C21 178.25(19) . . . . ?
C20 C19 C18 C17 0.7(3) . . . . ?
N5 C19 C18 C17 -179.28(18) . . . . ?
C22 C17 C18 C19 1.1(3) . . . . ?
C16 C17 C18 C19 176.4(2) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
N3 C22 C21 C20 -177.3(2) . . . . ?
C17 C22 C21 C20 0.8(3) . . . . ?
C1 N2 C2 C3 -177.6(2) . . . . ?
C14 N2 C2 C3 8.9(4) . . . . ?
C1 N2 C2 C7 1.4(2) . . . . ?
C14 N2 C2 C7 -172.10(19) . . . . ?
C28 N5 C29 C30 178.3(2) . . . . ?
C19 N5 C29 C30 5.9(4) . . . . ?
C28 N5 C29 C34 0.0(2) . . . . ?
C19 N5 C29 C34 -172.44(19) . . . . ?
C16 C15 C14 C27 -1.3(3) . . . . ?
C16 C15 C14 N2 176.31(18) . . . . ?
C1 N2 C14 C15 131.5(2) . . . . ?
C2 N2 C14 C15 -56.7(3) . . . . ?
C1 N2 C14 C27 -50.9(3) . . . . ?
C2 N2 C14 C27 121.0(2) . . . . ?
C7 N1 C1 N2 1.0(3) . . . . ?
C7 N1 C1 C8 179.7(2) . . . . ?
C2 N2 C1 N1 -1.5(3) . . . . ?
C14 N2 C1 N1 171.4(2) . . . . ?
C2 N2 C1 C8 179.8(2) . . . . ?
C14 N2 C1 C8 -7.2(4) . . . . ?
N3 C25 C26 C27 176.2(2) . . . . ?
C16 C25 C26 C27 -0.6(3) . . . . ?
C3 C2 C7 N1 178.3(2) . . . . ?
N2 C2 C7 N1 -0.8(2) . . . . ?
C3 C2 C7 C6 -1.3(4) . . . . ?
N2 C2 C7 C6 179.7(2) . . . . ?
C1 N1 C7 C2 -0.1(3) . . . . ?
C1 N1 C7 C6 179.4(3) . . . . ?
C22 N3 C23 C24 -77.8(3) . . . . ?
C25 N3 C23 C24 102.1(3) . . . . ?
C25 C26 C27 C14 3.2(3) . . . . ?
C15 C14 C27 C26 -2.3(3) . . . . ?
N2 C14 C27 C26 -179.83(19) . . . . ?
C34 N4 C28 N5 0.0(2) . . . . ?
C34 N4 C28 C35 179.9(2) . . . . ?
C29 N5 C28 N4 0.0(2) . . . . ?
C19 N5 C28 N4 172.0(2) . . . . ?
C29 N5 C28 C35 -180.0(2) . . . . ?
C19 N5 C28 C35 -7.9(3) . . . . ?
C7 C2 C3 C4 0.0(3) . . . . ?
N2 C2 C3 C4 178.8(2) . . . . ?
N1 C1 C8 C9 156.7(2) . . . . ?
N2 C1 C8 C9 -24.8(4) . . . . ?
N1 C1 C8 C13 -22.6(3) . . . . ?
N2 C1 C8 C13 155.9(2) . . . . ?
N4 C28 C35 C36 157.2(2) . . . . ?
N5 C28 C35 C36 -22.8(3) . . . . ?
N4 C28 C35 C40 -20.8(3) . . . . ?
N5 C28 C35 C40 159.2(2) . . . . ?
C30 C29 C34 C33 0.7(4) . . . . ?
N5 C29 C34 C33 179.1(2) . . . . ?
C30 C29 C34 N4 -178.5(2) . . . . ?
N5 C29 C34 N4 0.0(2) . . . . ?
C28 N4 C34 C29 0.0(3) . . . . ?
C28 N4 C34 C33 -179.0(2) . . . . ?
C40 C35 C36 C37 -1.9(3) . . . . ?
C28 C35 C36 C37 -180.0(2) . . . . ?
C9 C8 C13 O1 -175.3(2) . . . . ?
C1 C8 C13 O1 4.0(3) . . . . ?
C9 C8 C13 C12 5.7(3) . . . . ?
C1 C8 C13 C12 -175.0(2) . . . . ?
C36 C35 C40 O2 -178.1(2) . . . . ?
C28 C35 C40 O2 0.1(4) . . . . ?
C36 C35 C40 C39 2.9(4) . . . . ?
C28 C35 C40 C39 -178.9(2) . . . . ?
C34 C29 C30 C31 -0.7(4) . . . . ?
N5 C29 C30 C31 -178.7(2) . . . . ?
O1 C13 C12 C11 178.4(2) . . . . ?
C8 C13 C12 C11 -2.6(4) . . . . ?
C13 C8 C9 C10 -4.1(3) . . . . ?
C1 C8 C9 C10 176.6(2) . . . . ?
C29 C34 C33 C32 -0.4(4) . . . . ?
N4 C34 C33 C32 178.5(2) . . . . ?
C2 C7 C6 C5 2.0(4) . . . . ?
N1 C7 C6 C5 -177.4(2) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C13 C12 C11 C10 -2.3(4) . . . . ?
C9 C10 C11 C12 3.9(4) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C34 C33 C32 C31 0.3(4) . . . . ?
C7 C6 C5 C4 -1.5(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C36 C37 C38 C39 1.3(4) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
O2 C40 C39 C38 179.1(3) . . . . ?
C35 C40 C39 C38 -1.9(4) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C33 C32 C31 C30 -0.3(4) . . . . ?
