#------------------------------------------------------------------------------
#$Date: 2023-05-09 01:49:08 +0300 (Tue, 09 May 2023) $
#$Revision: 283602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712975.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_7712975
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         'C39 H29 N5 O2'
_chemical_formula_sum            'C39 H29 N5 O2'
_chemical_formula_weight         599.67
_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-2018/3
_audit_update_record
;
2023-05-05 deposited with the CCDC.	2023-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.989(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8372(8)
_cell_length_b                   9.9615(4)
_cell_length_c                   17.4465(8)
_cell_measurement_reflns_used    16741
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5200
_cell_measurement_theta_min      2.5370
_cell_volume                     3076.6(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0881
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49301
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.833
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22321
_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    1.295
_exptl_crystal_description       Block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         6282
_refine_ls_number_restraints     2696
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0575
_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)+(0.0468P)²+1.4624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4939
_reflns_number_total             6282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01199b2.cif
_cod_data_source_block           Ligand5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712975
_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   0.989
_shelx_estimated_absorpt_t_max   0.992
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
O1 O 0.59412(13) 0.6106(2) 0.48128(13) 0.0713(6) Uani 0.817(2) 1 d D U P A 1
H1 H 0.617235 0.539590 0.486026 0.107 Uiso 0.817(2) 1 calc R U P A 1
O1A O 0.7233(7) 0.2617(12) 0.5275(8) 0.095(4) Uani 0.183(2) 1 d D U P A 2
H1A H 0.752387 0.297984 0.508002 0.143 Uiso 0.183(2) 1 calc R U P A 2
O2 O -0.21620(9) -0.0298(2) 0.27281(12) 0.0809(6) Uani 0.9607(19) 1 d D U P B 1
H2 H -0.189802 0.010923 0.313373 0.121 Uiso 0.9607(19) 1 calc R U P B 1
O2A O -0.1288(16) 0.154(4) 0.436(2) 0.074(7) Uani 0.0393(19) 1 d D U P B 2
H2A H -0.143541 0.111250 0.393471 0.112 Uiso 0.0393(19) 1 calc R U P B 2
N1 N 0.61911(18) 0.3668(3) 0.4533(3) 0.0504(7) Uani 0.817(2) 1 d D U P A 1
N1A N 0.6047(8) 0.4005(12) 0.4470(14) 0.053(3) Uani 0.183(2) 1 d D U P A 2
N2 N 0.52851(12) 0.2269(2) 0.37980(13) 0.0498(5) Uani 0.817(2) 1 d D U P A 1
N2A N 0.4986(5) 0.3033(8) 0.3639(6) 0.050(2) Uani 0.183(2) 1 d D U P A 2
N3 N 0.24758(10) -0.02524(19) 0.22446(12) 0.0639(5) Uani 1 1 d . . . . .
N4 N 0.00960(9) 0.08962(16) 0.34085(10) 0.0459(4) Uani 0.9607(19) 1 d D U P B 1
N4A N -0.0146(8) 0.061(4) 0.2773(14) 0.053(4) Uani 0.0393(19) 1 d D U P B 2
N5 N -0.09929(10) 0.10183(18) 0.36448(12) 0.0546(5) Uani 0.9607(19) 1 d D U P B
1
N5A N -0.1228(11) 0.061(4) 0.3031(17) 0.057(4) Uani 0.0393(19) 1 d D U P B 2
C1 C 0.54735(13) 0.3563(3) 0.40544(15) 0.0457(6) Uani 0.817(2) 1 d D U P A 1
C1A C 0.5738(5) 0.2870(9) 0.4120(7) 0.054(2) Uani 0.183(2) 1 d D U P A 2
C3 C 0.59418(18) 0.1509(3) 0.4150(3) 0.0524(8) Uani 0.817(2) 1 d D U P A 1
C3A C 0.4824(7) 0.4368(10) 0.3708(12) 0.052(3) Uani 0.183(2) 1 d D U P A 2
C4 C 0.6074(2) 0.0150(4) 0.4088(2) 0.0687(10) Uani 0.817(2) 1 d D U P A 1
H4 H 0.569593 -0.043179 0.378516 0.082 Uiso 0.817(2) 1 calc R U P A 1
C4A C 0.4162(8) 0.5113(15) 0.3366(12) 0.055(3) Uani 0.183(2) 1 d D U P A 2
H4A H 0.372343 0.471303 0.301950 0.066 Uiso 0.183(2) 1 calc R U P A 2
C5 C 0.6797(2) -0.0285(4) 0.4501(3) 0.0846(11) Uani 0.817(2) 1 d D U P A 1
H5 H 0.692312 -0.117325 0.444537 0.102 Uiso 0.817(2) 1 calc R U P A 1
C5A C 0.4179(8) 0.6450(13) 0.3556(11) 0.062(3) Uani 0.183(2) 1 d D U P A 2
H5A H 0.374167 0.696136 0.335036 0.074 Uiso 0.183(2) 1 calc R U P A 2
C6 C 0.7349(3) 0.0583(6) 0.5004(3) 0.0787(14) Uani 0.817(2) 1 d D U P A 1
H6 H 0.781327 0.023728 0.532691 0.094 Uiso 0.817(2) 1 calc R U P A 1
C6A C 0.4862(18) 0.707(3) 0.407(5) 0.061(4) Uani 0.183(2) 1 d D U P A 2
H6A H 0.487458 0.798349 0.417545 0.074 Uiso 0.183(2) 1 calc R U P A 2
C7 C 0.7212(2) 0.1923(4) 0.5026(3) 0.0718(10) Uani 0.817(2) 1 d D U P A 1
H7 H 0.759276 0.250979 0.531789 0.086 Uiso 0.817(2) 1 calc R U P A 1
C7A C 0.5487(8) 0.6314(12) 0.4389(12) 0.054(3) Uani 0.183(2) 1 d D U P A 2
H7A H 0.592803 0.670123 0.473950 0.065 Uiso 0.183(2) 1 calc R U P A 2
C8 C 0.64897(14) 0.2388(3) 0.46004(16) 0.0533(6) Uani 0.817(2) 1 d D U P A 1
C8A C 0.5475(6) 0.4978(9) 0.4199(7) 0.049(2) Uani 0.183(2) 1 d D U P A 2
C9 C 0.49833(17) 0.4750(3) 0.3840(2) 0.0456(7) Uani 0.817(2) 1 d D U P A 1
C9A C 0.6166(8) 0.1610(14) 0.4242(14) 0.058(3) Uani 0.183(2) 1 d D U P A 2
C10 C 0.4278(2) 0.4759(4) 0.3228(3) 0.0636(11) Uani 0.817(2) 1 d D U P A 1
H10 H 0.409788 0.397327 0.293934 0.076 Uiso 0.817(2) 1 calc R U P A 1
C10A C 0.5895(9) 0.0441(14) 0.3801(11) 0.072(3) Uani 0.183(2) 1 d D U P A 2
H10A H 0.542783 0.045609 0.338492 0.086 Uiso 0.183(2) 1 calc R U P A 2
C11 C 0.38425(18) 0.5894(3) 0.3041(2) 0.0764(9) Uani 0.817(2) 1 d D U P A 1
H11 H 0.337331 0.587531 0.262779 0.092 Uiso 0.817(2) 1 calc R U P A 1
C11A C 0.6306(8) -0.0743(13) 0.3968(10) 0.080(3) Uani 0.183(2) 1 d D U P A 2
H11A H 0.609195 -0.153465 0.370826 0.096 Uiso 0.183(2) 1 calc R U P A 2
C12 C 0.4101(2) 0.7060(4) 0.3463(3) 0.0700(9) Uani 0.817(2) 1 d D U P A 1
H12 H 0.380166 0.782763 0.334213 0.084 Uiso 0.817(2) 1 calc R U P A 1
C12A C 0.7021(8) -0.0742(14) 0.4512(12) 0.077(3) Uani 0.183(2) 1 d D U P A 2
H12A H 0.727503 -0.154482 0.469363 0.093 Uiso 0.183(2) 1 calc R U P A 2
C13 C 0.4785(4) 0.7099(7) 0.4053(10) 0.0637(12) Uani 0.817(2) 1 d D U P A 1
H13 H 0.495085 0.789491 0.433577 0.076 Uiso 0.817(2) 1 calc R U P A 1
C13A C 0.7359(10) 0.0451(19) 0.4785(16) 0.074(4) Uani 0.183(2) 1 d D U P A 2
H13A H 0.788199 0.053675 0.495353 0.089 Uiso 0.183(2) 1 calc R U P A 2
C14 C 0.52486(18) 0.5967(3) 0.4248(2) 0.0530(8) Uani 0.817(2) 1 d D U P A 1
C14A C 0.6899(7) 0.1567(13) 0.4808(9) 0.067(3) Uani 0.183(2) 1 d D U P A 2
C15 C 0.45340(12) 0.1723(2) 0.33720(13) 0.0595(6) Uani 1 1 d D . . . .
C16 C 0.43344(15) 0.1343(3) 0.25758(15) 0.0796(8) Uani 1 1 d . . . . .
H16 H 0.465932 0.151140 0.228807 0.095 Uiso 1 1 calc R U . . .
C17 C 0.36526(14) 0.0709(3) 0.21937(14) 0.0710(7) Uani 1 1 d . . . . .
H17 H 0.351960 0.046642 0.164791 0.085 Uiso 1 1 calc R U . . .
C18 C 0.31658(11) 0.0431(2) 0.26122(12) 0.0484(5) Uani 1 1 d . . . . .
C19 C 0.33905(12) 0.0789(2) 0.34214(13) 0.0565(5) Uani 1 1 d . . . . .
H19 H 0.308125 0.058079 0.372142 0.068 Uiso 1 1 calc R U . . .
C20 C 0.40616(12) 0.1446(2) 0.37976(13) 0.0581(6) Uani 1 1 d . . . . .
H20 H 0.419422 0.170311 0.434107 0.070 Uiso 1 1 calc R U . . .
C21 C 0.24063(15) -0.1209(3) 0.16207(17) 0.0818(8) Uani 1 1 d . . . . .
H21A H 0.241653 -0.209774 0.183723 0.123 Uiso 1 1 calc R U . . .
H21B H 0.281821 -0.110494 0.141984 0.123 Uiso 1 1 calc R U . . .
H21C H 0.193712 -0.107214 0.118292 0.123 Uiso 1 1 calc R U . . .
C22 C 0.18648(11) 0.0014(2) 0.25107(12) 0.0478(5) Uani 1 1 d . . . . .
C23 C 0.14094(12) -0.1011(2) 0.26245(15) 0.0613(6) Uani 1 1 d . . . . .
H23 H 0.150202 -0.189319 0.251158 0.074 Uiso 1 1 calc R U . . .
C24 C 0.08200(12) -0.0735(2) 0.29037(14) 0.0571(5) Uani 1 1 d . . . . .
H24 H 0.052246 -0.142946 0.298242 0.069 Uiso 1 1 calc R U . . .
C25 C 0.06745(10) 0.05707(19) 0.30648(12) 0.0455(4) Uani 1 1 d D . . . .
C26 C 0.11086(11) 0.15999(19) 0.29363(13) 0.0493(5) Uani 1 1 d . . . . .
H26 H 0.100581 0.248249 0.303736 0.059 Uiso 1 1 calc R U . . .
C27 C 0.16963(11) 0.1323(2) 0.26577(12) 0.0498(5) Uani 1 1 d . . . . .
H27 H 0.198354 0.202504 0.256732 0.060 Uiso 1 1 calc R U . . .
C28 C -0.06682(12) 0.06962(19) 0.31052(14) 0.0461(5) Uani 0.9607(19) 1 d D U P B
1
C28A C -0.0532(10) 0.107(5) 0.3294(17) 0.056(4) Uani 0.0393(19) 1 d D U P B 2
C29 C 0.02649(13) 0.1391(2) 0.42002(13) 0.0478(5) Uani 0.9607(19) 1 d D U P B 1
C29A C -0.0693(10) 0.017(6) 0.2078(17) 0.059(4) Uani 0.0393(19) 1 d D U P B 2
C30 C 0.09435(15) 0.1762(2) 0.47803(16) 0.0590(6) Uani 0.9607(19) 1 d D U P B 1
H30 H 0.139712 0.171259 0.468042 0.071 Uiso 0.9607(19) 1 calc R U P B 1
C30A C -0.0701(18) -0.007(5) 0.1286(16) 0.060(4) Uani 0.0393(19) 1 d D U P B 2
H30A H -0.027029 0.004141 0.114553 0.072 Uiso 0.0393(19) 1 calc R U P B 2
C31 C 0.09105(18) 0.2213(3) 0.55178(17) 0.0695(7) Uani 0.9607(19) 1 d D U P B 1
H31 H 0.135304 0.247102 0.592758 0.083 Uiso 0.9607(19) 1 calc R U P B 1
C31A C -0.138(2) -0.048(7) 0.072(2) 0.064(4) Uani 0.0393(19) 1 d D U P B 2
H31A H -0.138309 -0.096449 0.026508 0.076 Uiso 0.0393(19) 1 calc R U P B 2
C32 C 0.0230(2) 0.2285(3) 0.56562(18) 0.0725(7) Uani 0.9607(19) 1 d D U P B 1
H32 H 0.022912 0.259542 0.615863 0.087 Uiso 0.9607(19) 1 calc R U P B 1
C32A C -0.2059(18) -0.016(9) 0.083(2) 0.061(4) Uani 0.0393(19) 1 d D U P B 2
H32A H -0.250450 -0.012205 0.038495 0.073 Uiso 0.0393(19) 1 calc R U P B 2
C33 C -0.04438(17) 0.1915(3) 0.50792(18) 0.0681(7) Uani 0.9607(19) 1 d D U P B 1
H33 H -0.089583 0.197006 0.518212 0.082 Uiso 0.9607(19) 1 calc R U P B 1
C33A C -0.2070(12) 0.009(7) 0.161(2) 0.061(4) Uani 0.0393(19) 1 d D U P B 2
H33A H -0.252189 0.010849 0.171028 0.073 Uiso 0.0393(19) 1 calc R U P B 2
C34 C -0.04225(13) 0.1454(2) 0.43339(14) 0.0527(5) Uani 0.9607(19) 1 d D U P B 1
C34A C -0.1386(11) 0.030(8) 0.222(2) 0.058(4) Uani 0.0393(19) 1 d D U P B 2
C35 C -0.11169(12) 0.0274(2) 0.22797(14) 0.0493(5) Uani 0.9607(19) 1 d D U P B 1
C35A C -0.0102(14) 0.115(6) 0.4179(16) 0.057(3) Uani 0.0393(19) 1 d D U P B 2
C36 C -0.08645(13) 0.0344(2) 0.16207(15) 0.0545(5) Uani 0.9607(19) 1 d D U P B 1
H36 H -0.037754 0.065364 0.170630 0.065 Uiso 0.9607(19) 1 calc R U P B 1
C36A C 0.0674(14) 0.126(7) 0.450(2) 0.057(4) Uani 0.0393(19) 1 d D U P B 2
H36A H 0.095940 0.103401 0.417278 0.069 Uiso 0.0393(19) 1 calc R U P B 2
C37 C -0.13072(16) -0.0026(3) 0.08478(18) 0.0679(7) Uani 0.9607(19) 1 d D U P B
1
H37 H -0.112582 0.004670 0.041623 0.081 Uiso 0.9607(19) 1 calc R U P B 1
C37A C 0.1035(18) 0.168(7) 0.528(3) 0.060(4) Uani 0.0393(19) 1 d D U P B 2
H37A H 0.155871 0.163977 0.551760 0.073 Uiso 0.0393(19) 1 calc R U P B 2
C38 C -0.20348(16) -0.0513(3) 0.0718(2) 0.0711(9) Uani 0.9607(19) 1 d D U P B 1
H38 H -0.233565 -0.079346 0.019997 0.085 Uiso 0.9607(19) 1 calc R U P B 1
C38A C 0.060(2) 0.218(7) 0.573(3) 0.060(4) Uani 0.0393(19) 1 d D U P B 2
H38A H 0.082931 0.246164 0.626296 0.072 Uiso 0.0393(19) 1 calc R U P B 2
C39 C -0.23039(14) -0.0578(3) 0.13517(18) 0.0698(7) Uani 0.9607(19) 1 d D U P B
1
H39 H -0.279178 -0.089020 0.125770 0.084 Uiso 0.9607(19) 1 calc R U P B 1
C39A C -0.017(2) 0.226(7) 0.537(3) 0.059(4) Uani 0.0393(19) 1 d D U P B 2
H39A H -0.045389 0.283768 0.557705 0.070 Uiso 0.0393(19) 1 calc R U P B 2
C40 C -0.18618(13) -0.0187(2) 0.21346(16) 0.0581(6) Uani 0.9607(19) 1 d D U P B
1
C40A C -0.0531(17) 0.146(5) 0.4688(18) 0.058(4) Uani 0.0393(19) 1 d D U P B 2
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
C14 O1 H1 109.5 . . ?
C14A O1A H1A 109.5 . . ?
C40 O2 H2 109.5 . . ?
C40A O2A H2A 109.5 . . ?
C1 N1 C8 106.1(2) . . ?
C1A N1A C8A 105.6(9) . . ?
C1 N2 C3 105.9(2) . . ?
C1 N2 C15 127.9(2) . . ?
C3 N2 C15 125.3(2) . . ?
C3A N2A C1A 105.7(8) . . ?
C3A N2A C15 136.6(8) . . ?
C1A N2A C15 115.4(7) . . ?
C22 N3 C18 119.32(15) . . ?
C22 N3 C21 120.58(17) . . ?
C18 N3 C21 120.10(17) . . ?
C28 N4 C29 106.73(17) . . ?
C28 N4 C25 130.41(17) . . ?
C29 N4 C25 122.61(17) . . ?
C29A N4A C28A 106.0(10) . . ?
C29A N4A C25 133.6(15) . . ?
C28A N4A C25 120.1(12) . . ?
C28 N5 C34 106.49(18) . . ?
C28A N5A C34A 105.9(15) . . ?
N1 C1 N2 111.9(3) . . ?
N1 C1 C9 120.9(2) . . ?
N2 C1 C9 127.2(2) . . ?
N1A C1A N2A 112.1(8) . . ?
N1A C1A C9A 122.1(9) . . ?
N2A C1A C9A 125.8(9) . . ?
C8 C3 C4 123.1(3) . . ?
C8 C3 N2 106.5(3) . . ?
C4 C3 N2 130.4(3) . . ?
C8A C3A N2A 107.7(9) . . ?
C8A C3A C4A 120.4(10) . . ?
N2A C3A C4A 131.8(11) . . ?
C5 C4 C3 116.0(3) . . ?
C5 C4 H4 122.0 . . ?
C3 C4 H4 122.0 . . ?
C5A C4A C3A 118.0(12) . . ?
C5A C4A H4A 121.0 . . ?
C3A C4A H4A 121.0 . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C4A C5A C6A 120.7(12) . . ?
C4A C5A H5A 119.6 . . ?
C6A C5A H5A 119.6 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C7A C6A C5A 119.5(14) . . ?
C7A C6A H6A 120.3 . . ?
C5A C6A H6A 120.3 . . ?
C6 C7 C8 118.1(4) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C6A C7A C8A 120.0(13) . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C3 C8 N1 109.5(2) . . ?
C3 C8 C7 120.0(3) . . ?
N1 C8 C7 130.5(3) . . ?
C7A C8A C3A 121.3(10) . . ?
C7A C8A N1A 129.9(10) . . ?
C3A C8A N1A 108.8(8) . . ?
C10 C9 C14 117.6(3) . . ?
C10 C9 C1 123.6(3) . . ?
C14 C9 C1 118.8(3) . . ?
C10A C9A C14A 116.9(10) . . ?
C10A C9A C1A 123.7(11) . . ?
C14A C9A C1A 119.4(10) . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C11A C10A C9A 121.5(12) . . ?
C11A C10A H10A 119.3 . . ?
C9A C10A H10A 119.3 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C12A C11A C10A 119.7(11) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.1 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C13A C12A C11A 118.7(13) . . ?
C13A C12A H12A 120.6 . . ?
C11A C12A H12A 120.6 . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C12A C13A C14A 118.6(15) . . ?
C12A C13A H13A 120.7 . . ?
C14A C13A H13A 120.7 . . ?
O1 C14 C13 117.7(4) . . ?
O1 C14 C9 123.1(3) . . ?
C13 C14 C9 119.2(4) . . ?
O1A C14A C9A 123.4(11) . . ?
O1A C14A C13A 117.6(12) . . ?
C9A C14A C13A 118.0(11) . . ?
C16 C15 C20 119.57(19) . . ?
C16 C15 N2 120.27(19) . . ?
C20 C15 N2 119.73(19) . . ?
C16 C15 N2A 118.3(4) . . ?
C20 C15 N2A 113.7(4) . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.8(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 117.63(18) . . ?
C19 C18 N3 120.23(17) . . ?
C17 C18 N3 122.06(18) . . ?
C18 C19 C20 121.57(18) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C19 119.96(19) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 118.21(17) . . ?
C27 C22 N3 120.21(17) . . ?
C23 C22 N3 121.58(18) . . ?
C24 C23 C22 120.83(18) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.95(18) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 119.94(17) . . ?
C26 C25 N4 118.25(17) . . ?
C24 C25 N4 121.74(17) . . ?
C26 C25 N4A 122.9(16) . . ?
C24 C25 N4A 102.5(14) . . ?
C25 C26 C27 120.07(18) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.97(18) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
N5 C28 N4 111.7(2) . . ?
N5 C28 C35 121.21(19) . . ?
N4 C28 C35 126.95(18) . . ?
N5A C28A N4A 109.5(14) . . ?
N5A C28A C35A 121(2) . . ?
N4A C28A C35A 118.0(17) . . ?
C30 C29 C34 123.0(2) . . ?
C30 C29 N4 131.3(2) . . ?
C34 C29 N4 105.7(2) . . ?
N4A C29A C30A 133.1(18) . . ?
N4A C29A C34A 106.0(11) . . ?
C30A C29A C34A 119.2(14) . . ?
C29 C30 C31 116.3(2) . . ?
C29 C30 H30 121.8 . . ?
C31 C30 H30 121.8 . . ?
C31A C30A C29A 116.8(17) . . ?
C31A C30A H30A 121.6 . . ?
C29A C30A H30A 121.6 . . ?
C30 C31 C32 121.2(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C30A C31A C32A 120(2) . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A H31A 119.8 . . ?
C33 C32 C31 122.5(2) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C33A C32A C31A 119.8(19) . . ?
C33A C32A H32A 120.1 . . ?
C31A C32A H32A 120.1 . . ?
C32 C33 C34 117.3(2) . . ?
C32 C33 H33 121.4 . . ?
C34 C33 H33 121.4 . . ?
C32A C33A C34A 117.6(16) . . ?
C32A C33A H33A 121.2 . . ?
C34A C33A H33A 121.2 . . ?
N5 C34 C33 130.9(2) . . ?
N5 C34 C29 109.4(2) . . ?
C33 C34 C29 119.8(2) . . ?
N5A C34A C33A 130.3(15) . . ?
N5A C34A C29A 108.1(12) . . ?
C33A C34A C29A 121.6(13) . . ?
C36 C35 C40 117.9(2) . . ?
C36 C35 C28 123.7(2) . . ?
C40 C35 C28 118.3(2) . . ?
C36A C35A C40A 118.9(13) . . ?
C36A C35A C28A 123.4(18) . . ?
C40A C35A C28A 116.0(15) . . ?
C37 C36 C35 122.4(2) . . ?
C37 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C37A C36A C35A 121.3(15) . . ?
C37A C36A H36A 119.3 . . ?
C35A C36A H36A 119.3 . . ?
C36 C37 C38 119.1(3) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C36A C37A C38A 118.5(15) . . ?
C36A C37A H37A 120.8 . . ?
C38A C37A H37A 120.8 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39A C38A C37A 120.2(17) . . ?
C39A C38A H38A 119.9 . . ?
C37A C38A H38A 119.9 . . ?
C38 C39 C40 121.2(2) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C38A C39A C40A 118(2) . . ?
C38A C39A H39A 120.8 . . ?
C40A C39A H39A 120.8 . . ?
O2 C40 C39 117.7(2) . . ?
O2 C40 C35 122.8(2) . . ?
C39 C40 C35 119.4(2) . . ?
O2A C40A C39A 117(2) . . ?
O2A C40A C35A 119.7(17) . . ?
C39A C40A C35A 116.3(19) . . ?
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 C14 1.347(4) . ?
O1 H1 0.8200 . ?
O1A C14A 1.342(13) . ?
O1A H1A 0.8200 . ?
O2 C40 1.343(3) . ?
O2 H2 0.8200 . ?
O2A C40A 1.345(18) . ?
O2A H2A 0.8200 . ?
N1 C1 1.328(4) . ?
N1 C8 1.383(4) . ?
N1A C1A 1.321(13) . ?
N1A C8A 1.406(13) . ?
N2 C1 1.371(3) . ?
N2 C3 1.401(4) . ?
N2 C15 1.460(3) . ?
N2A C3A 1.379(11) . ?
N2A C1A 1.386(11) . ?
N2A C15 1.541(8) . ?
N3 C22 1.406(2) . ?
N3 C18 1.412(2) . ?
N3 C21 1.419(3) . ?
N4 C28 1.368(3) . ?
N4 C29 1.397(3) . ?
N4 C25 1.449(2) . ?
N4A C29A 1.366(15) . ?
N4A C28A 1.418(16) . ?
N4A C25 1.454(14) . ?
N5 C28 1.326(3) . ?
N5 C34 1.380(3) . ?
N5A C28A 1.313(18) . ?
N5A C34A 1.380(16) . ?
C1 C9 1.468(4) . ?
C1A C9A 1.468(12) . ?
C3 C8 1.377(4) . ?
C3 C4 1.387(5) . ?
C3A C8A 1.374(12) . ?
C3A C4A 1.397(14) . ?
C4 C5 1.375(6) . ?
C4 H4 0.9300 . ?
C4A C5A 1.371(15) . ?
C4A H4A 0.9300 . ?
C5 C6 1.406(6) . ?
C5 H5 0.9300 . ?
C5A C6A 1.430(18) . ?
C5A H5A 0.9300 . ?
C6 C7 1.362(7) . ?
C6 H6 0.9300 . ?
C6A C7A 1.347(18) . ?
C6A H6A 0.9300 . ?
C7 C8 1.389(5) . ?
C7 H7 0.9300 . ?
C7A C8A 1.369(13) . ?
C7A H7A 0.9300 . ?
C9 C10 1.391(5) . ?
C9 C14 1.408(5) . ?
C9A C10A 1.393(15) . ?
C9A C14A 1.397(14) . ?
C10 C11 1.370(5) . ?
C10 H10 0.9300 . ?
C10A C11A 1.386(14) . ?
C10A H10A 0.9300 . ?
C11 C12 1.373(5) . ?
C11 H11 0.9300 . ?
C11A C12A 1.358(15) . ?
C11A H11A 0.9300 . ?
C12 C13 1.347(7) . ?
C12 H12 0.9300 . ?
C12A C13A 1.356(18) . ?
C12A H12A 0.9300 . ?
C13 C14 1.395(6) . ?
C13 H13 0.9300 . ?
C13A C14A 1.419(16) . ?
C13A H13A 0.9300 . ?
C15 C16 1.363(3) . ?
C15 C20 1.368(3) . ?
C16 C17 1.381(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(3) . ?
C19 C20 1.375(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.387(3) . ?
C22 C23 1.390(3) . ?
C23 C24 1.384(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(3) . ?
C26 C27 1.381(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C35 1.461(3) . ?
C28A C35A 1.480(17) . ?
C29 C30 1.382(4) . ?
C29 C34 1.393(3) . ?
C29A C30A 1.397(16) . ?
C29A C34A 1.415(16) . ?
C30 C31 1.384(4) . ?
C30 H30 0.9300 . ?
C30A C31A 1.383(18) . ?
C30A H30A 0.9300 . ?
C31 C32 1.385(4) . ?
C31 H31 0.9300 . ?
C31A C32A 1.394(19) . ?
C31A H31A 0.9300 . ?
C32 C33 1.373(4) . ?
C32 H32 0.9300 . ?
C32A C33A 1.379(18) . ?
C32A H32A 0.9300 . ?
C33 C34 1.393(4) . ?
C33 H33 0.9300 . ?
C33A C34A 1.382(16) . ?
C33A H33A 0.9300 . ?
C35 C36 1.388(3) . ?
C35 C40 1.414(3) . ?
C35A C36A 1.380(16) . ?
C35A C40A 1.423(16) . ?
C36 C37 1.371(4) . ?
C36 H36 0.9300 . ?
C36A C37A 1.375(18) . ?
C36A H36A 0.9300 . ?
C37 C38 1.397(4) . ?
C37 H37 0.9300 . ?
C37A C38A 1.400(18) . ?
C37A H37A 0.9300 . ?
C38 C39 1.367(4) . ?
C38 H38 0.9300 . ?
C38A C39A 1.374(19) . ?
C38A H38A 0.9300 . ?
C39 C40 1.391(4) . ?
C39 H39 0.9300 . ?
C39A C40A 1.40(2) . ?
C39A H39A 0.9300 . ?
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
C8 N1 C1 N2 -0.3(5) . . . . ?
C8 N1 C1 C9 -179.1(3) . . . . ?
C3 N2 C1 N1 0.1(4) . . . . ?
C15 N2 C1 N1 170.0(3) . . . . ?
C3 N2 C1 C9 178.8(3) . . . . ?
C15 N2 C1 C9 -11.3(4) . . . . ?
C8A N1A C1A N2A -1(2) . . . . ?
C8A N1A C1A C9A 178.9(18) . . . . ?
C3A N2A C1A N1A -1(2) . . . . ?
C15 N2A C1A N1A -166.3(15) . . . . ?
C3A N2A C1A C9A 179.7(19) . . . . ?
C15 N2A C1A C9A 14(2) . . . . ?
C1 N2 C3 C8 0.1(4) . . . . ?
C15 N2 C3 C8 -170.1(2) . . . . ?
C1 N2 C3 C4 -179.2(5) . . . . ?
C15 N2 C3 C4 10.6(7) . . . . ?
C1A N2A C3A C8A 1.7(18) . . . . ?
C15 N2A C3A C8A 162.9(10) . . . . ?
C1A N2A C3A C4A -180(2) . . . . ?
C15 N2A C3A C4A -19(3) . . . . ?
C8 C3 C4 C5 -0.7(7) . . . . ?
N2 C3 C4 C5 178.6(5) . . . . ?
C8A C3A C4A C5A -2(3) . . . . ?
N2A C3A C4A C5A 179.9(19) . . . . ?
C3 C4 C5 C6 4.7(7) . . . . ?
C3A C4A C5A C6A 2(5) . . . . ?
C4 C5 C6 C7 -7.8(8) . . . . ?
C4A C5A C6A C7A -3(9) . . . . ?
C5 C6 C7 C8 6.3(7) . . . . ?
C5A C6A C7A C8A 3(9) . . . . ?
C4 C3 C8 N1 179.1(5) . . . . ?
N2 C3 C8 N1 -0.3(5) . . . . ?
C4 C3 C8 C7 -0.6(7) . . . . ?
N2 C3 C8 C7 -180.0(3) . . . . ?
C1 N1 C8 C3 0.4(5) . . . . ?
C1 N1 C8 C7 -180.0(3) . . . . ?
C6 C7 C8 C3 -2.2(6) . . . . ?
C6 C7 C8 N1 178.2(5) . . . . ?
C6A C7A C8A C3A -3(5) . . . . ?
C6A C7A C8A N1A -179(5) . . . . ?
N2A C3A C8A C7A -179.3(14) . . . . ?
C4A C3A C8A C7A 2(3) . . . . ?
N2A C3A C8A N1A -2(2) . . . . ?
C4A C3A C8A N1A 179(2) . . . . ?
C1A N1A C8A C7A 178.6(16) . . . . ?
C1A N1A C8A C3A 2(2) . . . . ?
N1 C1 C9 C10 167.5(4) . . . . ?
N2 C1 C9 C10 -11.1(6) . . . . ?
N1 C1 C9 C14 -9.7(5) . . . . ?
N2 C1 C9 C14 171.8(3) . . . . ?
N1A C1A C9A C10A -171(2) . . . . ?
N2A C1A C9A C10A 9(3) . . . . ?
N1A C1A C9A C14A 7(3) . . . . ?
N2A C1A C9A C14A -173.7(17) . . . . ?
C14 C9 C10 C11 -1.9(6) . . . . ?
C1 C9 C10 C11 -179.1(4) . . . . ?
C14A C9A C10A C11A 6(4) . . . . ?
C1A C9A C10A C11A -177(2) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C9A C10A C11A C12A -7(3) . . . . ?
C10 C11 C12 C13 1.0(12) . . . . ?
C10A C11A C12A C13A -10(3) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C11A C12A C13A C14A 28(4) . . . . ?
C12 C13 C14 O1 176.3(11) . . . . ?
C12 C13 C14 C9 -2(2) . . . . ?
C10 C9 C14 O1 -175.5(4) . . . . ?
C1 C9 C14 O1 1.8(6) . . . . ?
C10 C9 C14 C13 3.1(11) . . . . ?
C1 C9 C14 C13 -179.5(10) . . . . ?
C10A C9A C14A O1A 180(2) . . . . ?
C1A C9A C14A O1A 2(3) . . . . ?
C10A C9A C14A C13A 12(3) . . . . ?
C1A C9A C14A C13A -166(2) . . . . ?
C12A C13A C14A O1A 162(2) . . . . ?
C12A C13A C14A C9A -29(3) . . . . ?
C1 N2 C15 C16 110.1(3) . . . . ?
C3 N2 C15 C16 -81.8(4) . . . . ?
C1 N2 C15 C20 -77.5(3) . . . . ?
C3 N2 C15 C20 90.6(4) . . . . ?
C3A N2A C15 C16 91.8(16) . . . . ?
C1A N2A C15 C16 -108.3(8) . . . . ?
C3A N2A C15 C20 -56.2(17) . . . . ?
C1A N2A C15 C20 103.6(8) . . . . ?
C20 C15 C16 C17 1.4(4) . . . . ?
N2 C15 C16 C17 173.8(3) . . . . ?
N2A C15 C16 C17 -144.7(4) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C16 C17 C18 N3 -178.0(3) . . . . ?
C22 N3 C18 C19 32.6(3) . . . . ?
C21 N3 C18 C19 -146.7(3) . . . . ?
C22 N3 C18 C17 -150.5(2) . . . . ?
C21 N3 C18 C17 30.3(4) . . . . ?
C17 C18 C19 C20 2.5(4) . . . . ?
N3 C18 C19 C20 179.5(2) . . . . ?
C16 C15 C20 C19 0.0(4) . . . . ?
N2 C15 C20 C19 -172.4(2) . . . . ?
N2A C15 C20 C19 147.7(4) . . . . ?
C18 C19 C20 C15 -2.0(4) . . . . ?
C18 N3 C22 C27 43.0(3) . . . . ?
C21 N3 C22 C27 -137.8(3) . . . . ?
C18 N3 C22 C23 -137.7(2) . . . . ?
C21 N3 C22 C23 41.5(3) . . . . ?
C27 C22 C23 C24 -2.2(3) . . . . ?
N3 C22 C23 C24 178.6(2) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C23 C24 C25 N4 -175.8(2) . . . . ?
C23 C24 C25 N4A 141.2(12) . . . . ?
C28 N4 C25 C26 120.8(2) . . . . ?
C29 N4 C25 C26 -65.8(3) . . . . ?
C28 N4 C25 C24 -62.3(3) . . . . ?
C29 N4 C25 C24 111.0(2) . . . . ?
C29A N4A C25 C26 93(5) . . . . ?
C28A N4A C25 C26 -94(3) . . . . ?
C29A N4A C25 C24 -46(5) . . . . ?
C28A N4A C25 C24 127(3) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
N4 C25 C26 C27 175.97(18) . . . . ?
N4A C25 C26 C27 -133.0(10) . . . . ?
C25 C26 C27 C22 -0.6(3) . . . . ?
C23 C22 C27 C26 2.2(3) . . . . ?
N3 C22 C27 C26 -178.6(2) . . . . ?
C34 N5 C28 N4 0.2(2) . . . . ?
C34 N5 C28 C35 -176.00(19) . . . . ?
C29 N4 C28 N5 -0.4(2) . . . . ?
C25 N4 C28 N5 173.80(18) . . . . ?
C29 N4 C28 C35 175.6(2) . . . . ?
C25 N4 C28 C35 -10.3(3) . . . . ?
C34A N5A C28A N4A -22(6) . . . . ?
C34A N5A C28A C35A -164(5) . . . . ?
C29A N4A C28A N5A 16(5) . . . . ?
C25 N4A C28A N5A -159(3) . . . . ?
C29A N4A C28A C35A 159(4) . . . . ?
C25 N4A C28A C35A -16(6) . . . . ?
C28 N4 C29 C30 -179.9(2) . . . . ?
C25 N4 C29 C30 5.3(3) . . . . ?
C28 N4 C29 C34 0.4(2) . . . . ?
C25 N4 C29 C34 -174.34(17) . . . . ?
C28A N4A C29A C30A 161(6) . . . . ?
C25 N4A C29A C30A -25(10) . . . . ?
C28A N4A C29A C34A -3(6) . . . . ?
C25 N4A C29A C34A 170(5) . . . . ?
C34 C29 C30 C31 -0.1(3) . . . . ?
N4 C29 C30 C31 -179.7(2) . . . . ?
N4A C29A C30A C31A -178(6) . . . . ?
C34A C29A C30A C31A -15(9) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C29A C30A C31A C32A 24(9) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C30A C31A C32A C33A -24(11) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C31A C32A C33A C34A 14(11) . . . . ?
C28 N5 C34 C33 179.7(2) . . . . ?
C28 N5 C34 C29 0.1(2) . . . . ?
C32 C33 C34 N5 -179.9(2) . . . . ?
C32 C33 C34 C29 -0.3(4) . . . . ?
C30 C29 C34 N5 -180.0(2) . . . . ?
N4 C29 C34 N5 -0.3(2) . . . . ?
C30 C29 C34 C33 0.3(3) . . . . ?
N4 C29 C34 C33 -180.0(2) . . . . ?
C28A N5A C34A C33A -163(8) . . . . ?
C28A N5A C34A C29A 19(7) . . . . ?
C32A C33A C34A N5A 178(8) . . . . ?
C32A C33A C34A C29A -5(11) . . . . ?
N4A C29A C34A N5A -9(8) . . . . ?
C30A C29A C34A N5A -177(5) . . . . ?
N4A C29A C34A C33A 173(7) . . . . ?
C30A C29A C34A C33A 6(11) . . . . ?
N5 C28 C35 C36 158.2(2) . . . . ?
N4 C28 C35 C36 -17.4(4) . . . . ?
N5 C28 C35 C40 -19.4(3) . . . . ?
N4 C28 C35 C40 165.1(2) . . . . ?
N5A C28A C35A C36A 161(5) . . . . ?
N4A C28A C35A C36A 22(7) . . . . ?
N5A C28A C35A C40A -34(6) . . . . ?
N4A C28A C35A C40A -173(4) . . . . ?
C40 C35 C36 C37 -0.6(3) . . . . ?
C28 C35 C36 C37 -178.1(2) . . . . ?
C40A C35A C36A C37A -2(9) . . . . ?
C28A C35A C36A C37A 163(6) . . . . ?
C35 C36 C37 C38 -1.1(4) . . . . ?
C35A C36A C37A C38A -8(10) . . . . ?
C36 C37 C38 C39 1.9(4) . . . . ?
C36A C37A C38A C39A -1(11) . . . . ?
C37 C38 C39 C40 -1.1(4) . . . . ?
C37A C38A C39A C40A 21(11) . . . . ?
C38 C39 C40 O2 -179.1(2) . . . . ?
C38 C39 C40 C35 -0.7(4) . . . . ?
C36 C35 C40 O2 179.8(2) . . . . ?
C28 C35 C40 O2 -2.5(3) . . . . ?
C36 C35 C40 C39 1.5(3) . . . . ?
C28 C35 C40 C39 179.2(2) . . . . ?
C38A C39A C40A O2A 179(6) . . . . ?
C38A C39A C40A C35A -30(9) . . . . ?
C36A C35A C40A O2A 171(5) . . . . ?
C28A C35A C40A O2A 6(7) . . . . ?
C36A C35A C40A C39A 21(7) . . . . ?
C28A C35A C40A C39A -145(5) . . . . ?
