#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:58:23 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293932 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/99/7159974.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_7159974
loop_
_publ_author_name
'Yashmin, Sabina'
'A M, Karthik'
'Khan, Abu Taleb'
_publ_section_title
;
 Utilization of DMSO as a solvent-cum-reactant: synthesis of fused
 2-aryl-4-methylquinolines.
;
_journal_issue                   27
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5608
_journal_page_last               5617
_journal_paper_doi               10.1039/d4ob00938j
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         '2(C20 H15 N O)'
_chemical_formula_sum            'C40 H30 N2 O2'
_chemical_formula_weight         570.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-08-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-08-28 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.891(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9016(15)
_cell_length_b                   8.6430(8)
_cell_length_c                   21.0199(19)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.57
_cell_volume                     2905.2(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      297.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62670
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_min         1.351
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6818
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1393 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.9149.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0781
_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)+(0.0535P)²+2.9249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.2003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3072
_reflns_number_total             5119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00938j2.cif
_cod_data_source_block           q8sabi_0m_a
_cod_depositor_comments          'Adding full bibliography for 7159974.cif.'
_cod_database_code               7159974
_shelx_shelxl_version_number     2019/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C31(H31A,H31B,H31C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.28435(16) 0.7977(4) 0.39081(13) 0.0788(8) Uani 1 1 d . . . . .
H1 H 0.316749 0.823610 0.427538 0.118 Uiso 1 1 calc R U . . .
O2 O 0.76093(18) 0.5008(3) 0.46430(16) 0.0808(8) Uani 1 1 d . . . . .
H2A H 0.816(3) 0.565(6) 0.476(2) 0.121 Uiso 1 1 d . U . . .
N2 N 0.42050(15) 0.8083(3) 0.48968(13) 0.0480(7) Uani 1 1 d . . . . .
N3 N 0.89131(17) 0.6260(3) 0.45124(15) 0.0567(8) Uani 1 1 d . . . . .
C1 C 0.4394(2) 0.5479(4) 0.35685(17) 0.0591(9) Uani 1 1 d . . . . .
H1A H 0.494934 0.517299 0.375144 0.071 Uiso 1 1 calc R U . . .
C2 C 0.3914(3) 0.4886(5) 0.29513(18) 0.0667(10) Uani 1 1 d . . . . .
H2 H 0.414296 0.417335 0.272903 0.080 Uiso 1 1 calc R U . . .
C3 C 0.3096(3) 0.5357(5) 0.26686(19) 0.0715(11) Uani 1 1 d . . . . .
H3 H 0.277479 0.497229 0.225158 0.086 Uiso 1 1 calc R U . . .
C4 C 0.2755(2) 0.6384(5) 0.29985(18) 0.0688(11) Uani 1 1 d . . . . .
H4 H 0.220225 0.669716 0.280381 0.083 Uiso 1 1 calc R U . . .
C5 C 0.3222(2) 0.6966(4) 0.36197(17) 0.0557(9) Uani 1 1 d . . . . .
C6 C 0.45814(19) 0.7146(4) 0.45783(16) 0.0469(8) Uani 1 1 d . . . . .
C7 C 0.46513(19) 0.8722(4) 0.54989(15) 0.0464(8) Uani 1 1 d . . . . .
C8 C 0.5514(2) 0.8393(4) 0.57947(15) 0.0489(8) Uani 1 1 d . . . . .
C9 C 0.59107(19) 0.7407(4) 0.54606(16) 0.0503(8) Uani 1 1 d . . . . .
C10 C 0.54421(19) 0.6799(4) 0.48565(16) 0.0510(8) Uani 1 1 d . . . . .
H10 H 0.569246 0.614796 0.462537 0.061 Uiso 1 1 calc R U . . .
C11 C 0.4234(2) 0.9758(4) 0.58252(16) 0.0517(8) Uani 1 1 d . . . . .
C12 C 0.4697(2) 1.0436(4) 0.64413(17) 0.0588(9) Uani 1 1 d . . . . .
C13 C 0.5556(3) 1.0080(5) 0.67242(18) 0.0696(11) Uani 1 1 d . . . . .
H13 H 0.586086 1.052961 0.713191 0.083 Uiso 1 1 calc R U . . .
C14 C 0.5950(2) 0.9107(5) 0.64213(18) 0.0644(10) Uani 1 1 d . . . . .
H14 H 0.651566 0.890089 0.662584 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3378(2) 1.0126(4) 0.5542(2) 0.0623(10) Uani 1 1 d . . . . .
H15 H 0.305923 0.966506 0.514128 0.075 Uiso 1 1 calc R U . . .
C16 C 0.3016(3) 1.1165(5) 0.5857(2) 0.0752(12) Uani 1 1 d . . . . .
H16 H 0.245432 1.142034 0.566343 0.090 Uiso 1 1 calc R U . . .
C17 C 0.3482(3) 1.1845(5) 0.6467(2) 0.0822(13) Uani 1 1 d . . . . .
H17 H 0.323069 1.254863 0.667665 0.099 Uiso 1 1 calc R U . . .
C18 C 0.4302(3) 1.1477(5) 0.6754(2) 0.0740(11) Uani 1 1 d . . . . .
H18 H 0.460574 1.192076 0.716291 0.089 Uiso 1 1 calc R U . . .
C19 C 0.6831(2) 0.7060(5) 0.57514(18) 0.0659(11) Uani 1 1 d . . . . .
H19A H 0.698959 0.634977 0.546288 0.099 Uiso 1 1 calc R U . . .
H19B H 0.694721 0.660825 0.618934 0.099 Uiso 1 1 calc R U . . .
H19C H 0.714421 0.800200 0.578748 0.099 Uiso 1 1 calc R U . . .
C20 C 0.7987(2) 0.4685(4) 0.36442(19) 0.0587(9) Uani 1 1 d . . . . .
C21 C 0.7450(2) 0.4441(4) 0.4020(2) 0.0684(10) Uani 1 1 d . . . . .
C22 C 0.6718(3) 0.3576(5) 0.3747(3) 0.0848(13) Uani 1 1 d . . . . .
H22 H 0.635948 0.342393 0.399701 0.102 Uiso 1 1 calc R U . . .
C23 C 0.6526(3) 0.2955(6) 0.3121(3) 0.0992(16) Uani 1 1 d . . . . .
H23 H 0.604354 0.236348 0.294979 0.119 Uiso 1 1 calc R U . . .
C24 C 0.7039(3) 0.3196(6) 0.2741(3) 0.0943(14) Uani 1 1 d . . . . .
H24 H 0.689933 0.278754 0.230937 0.113 Uiso 1 1 calc R U . . .
C25 C 0.7761(3) 0.4046(5) 0.3001(2) 0.0790(12) Uani 1 1 d . . . . .
H25 H 0.810636 0.419861 0.274109 0.095 Uiso 1 1 calc R U . . .
C26 C 0.8783(2) 0.5545(4) 0.39264(18) 0.0571(9) Uani 1 1 d . . . . .
C27 C 0.9393(2) 0.5605(5) 0.36029(19) 0.0639(10) Uani 1 1 d . . . . .
H27 H 0.929548 0.509921 0.319415 0.077 Uiso 1 1 calc R U . . .
C28 C 1.0123(2) 0.6391(5) 0.38781(19) 0.0633(10) Uani 1 1 d . . . . .
C29 C 1.0265(2) 0.7132(4) 0.45016(18) 0.0567(9) Uani 1 1 d . . . . .
C30 C 0.9637(2) 0.7038(4) 0.48067(17) 0.0540(9) Uani 1 1 d . . . . .
C31 C 1.0776(3) 0.6424(6) 0.3530(2) 0.0955(15) Uani 1 1 d . . . . .
H31A H 1.091394 0.747800 0.346667 0.143 Uiso 1 1 calc R U . . .
H31B H 1.056059 0.592326 0.310030 0.143 Uiso 1 1 calc R U . . .
H31C H 1.126859 0.589217 0.380032 0.143 Uiso 1 1 calc R U . . .
C32 C 1.1017(3) 0.7931(5) 0.4842(2) 0.0773(12) Uani 1 1 d . . . . .
H32 H 1.143565 0.800431 0.464544 0.093 Uiso 1 1 calc R U . . .
C33 C 1.1133(3) 0.8588(5) 0.5450(2) 0.0815(13) Uani 1 1 d . . . . .
H33 H 1.163472 0.909008 0.566584 0.098 Uiso 1 1 calc R U . . .
C34 C 1.0509(3) 0.8531(5) 0.57662(19) 0.0675(10) Uani 1 1 d . . . . .
C35 C 0.9753(2) 0.7769(4) 0.54471(18) 0.0594(9) Uani 1 1 d . . . . .
C36 C 1.0639(3) 0.9214(5) 0.6400(2) 0.0896(14) Uani 1 1 d . . . . .
H36 H 1.114312 0.970944 0.661748 0.107 Uiso 1 1 calc R U . . .
C37 C 1.0033(3) 0.9155(6) 0.6699(2) 0.0928(14) Uani 1 1 d . . . . .
H37 H 1.012504 0.961370 0.711670 0.111 Uiso 1 1 calc R U . . .
C38 C 0.9278(3) 0.8410(6) 0.6380(2) 0.0902(14) Uani 1 1 d . . . . .
H38 H 0.886779 0.837662 0.658636 0.108 Uiso 1 1 calc R U . . .
C39 C 0.9133(3) 0.7730(5) 0.57677(19) 0.0728(11) Uani 1 1 d . . . . .
H39 H 0.862568 0.723782 0.555946 0.087 Uiso 1 1 calc R U . . .
C41 C 0.4064(2) 0.6526(4) 0.39216(16) 0.0495(8) 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 0.0033 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
C5 O1 H1 109.5 . . ?
C21 O2 H2A 108(3) . . ?
C6 N2 C7 120.1(3) . . ?
C26 N3 C30 120.4(3) . . ?
C2 C1 H1A 119.2 . . ?
C2 C1 C41 121.5(3) . . ?
C41 C1 H1A 119.2 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
O1 C5 C4 117.0(3) . . ?
O1 C5 C41 122.2(3) . . ?
C4 C5 C41 120.8(4) . . ?
N2 C6 C10 121.0(3) . . ?
N2 C6 C41 117.1(3) . . ?
C10 C6 C41 122.0(3) . . ?
N2 C7 C8 120.5(3) . . ?
N2 C7 C11 118.9(3) . . ?
C8 C7 C11 120.5(3) . . ?
C7 C8 C14 118.0(3) . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 C14 122.5(3) . . ?
C8 C9 C19 121.0(3) . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 C19 120.8(3) . . ?
C6 C10 H10 119.6 . . ?
C9 C10 C6 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C7 119.0(3) . . ?
C12 C11 C15 118.9(3) . . ?
C15 C11 C7 122.1(3) . . ?
C11 C12 C13 119.1(4) . . ?
C18 C12 C11 119.4(4) . . ?
C18 C12 C13 121.5(4) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(4) . . ?
C14 C13 H13 118.9 . . ?
C8 C14 H14 119.4 . . ?
C13 C14 C8 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C11 C15 H15 120.0 . . ?
C16 C15 C11 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C12 C18 H18 119.5 . . ?
C17 C18 C12 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C26 121.4(4) . . ?
C25 C20 C21 117.6(4) . . ?
C25 C20 C26 121.0(4) . . ?
O2 C21 C20 122.3(4) . . ?
O2 C21 C22 117.8(4) . . ?
C20 C21 C22 119.9(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(5) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 H25 119.1 . . ?
C24 C25 C20 121.8(4) . . ?
C24 C25 H25 119.1 . . ?
N3 C26 C20 117.4(3) . . ?
N3 C26 C27 120.2(3) . . ?
C27 C26 C20 122.5(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 118.7(3) . . ?
C27 C28 C31 120.5(4) . . ?
C29 C28 C31 120.8(4) . . ?
C28 C29 C30 118.1(3) . . ?
C28 C29 C32 123.1(4) . . ?
C30 C29 C32 118.8(4) . . ?
N3 C30 C29 121.4(3) . . ?
N3 C30 C35 118.2(3) . . ?
C29 C30 C35 120.3(3) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32 119.6 . . ?
C33 C32 C29 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.8(4) . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 C36 119.3(4) . . ?
C36 C34 C33 121.2(4) . . ?
C34 C35 C30 118.7(3) . . ?
C34 C35 C39 118.9(4) . . ?
C39 C35 C30 122.4(4) . . ?
C34 C36 H36 119.7 . . ?
C37 C36 C34 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(5) . . ?
C39 C38 H38 119.7 . . ?
C35 C39 H39 119.9 . . ?
C38 C39 C35 120.3(4) . . ?
C38 C39 H39 119.9 . . ?
C1 C41 C5 117.1(3) . . ?
C1 C41 C6 121.0(3) . . ?
C5 C41 C6 122.0(3) . . ?
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 H1 0.8200 . ?
O1 C5 1.338(4) . ?
O2 H2A 1.05(5) . ?
O2 C21 1.341(5) . ?
N2 C6 1.336(4) . ?
N2 C7 1.363(4) . ?
N3 C26 1.331(4) . ?
N3 C30 1.357(4) . ?
C1 H1A 0.9300 . ?
C1 C2 1.387(5) . ?
C1 C41 1.396(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(5) . ?
C5 C41 1.409(5) . ?
C6 C10 1.413(4) . ?
C6 C41 1.475(4) . ?
C7 C8 1.417(4) . ?
C7 C11 1.443(5) . ?
C8 C9 1.405(5) . ?
C8 C14 1.425(5) . ?
C9 C10 1.366(4) . ?
C9 C19 1.506(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.406(5) . ?
C11 C15 1.411(5) . ?
C12 C13 1.414(5) . ?
C12 C18 1.404(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.352(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.373(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.398(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.357(6) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.399(5) . ?
C20 C25 1.394(5) . ?
C20 C26 1.482(5) . ?
C21 C22 1.400(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.360(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.407(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.363(5) . ?
C28 C29 1.408(5) . ?
C28 C31 1.509(5) . ?
C29 C30 1.409(5) . ?
C29 C32 1.420(5) . ?
C30 C35 1.442(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.353(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.417(6) . ?
C34 C35 1.401(5) . ?
C34 C36 1.408(6) . ?
C35 C39 1.417(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.365(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.393(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.362(6) . ?
C39 H39 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
O1 C5 C41 C1 -179.1(3) . . . . ?
O1 C5 C41 C6 0.3(5) . . . . ?
O2 C21 C22 C23 -179.3(4) . . . . ?
N2 C6 C10 C9 0.3(5) . . . . ?
N2 C6 C41 C1 -176.9(3) . . . . ?
N2 C6 C41 C5 3.7(5) . . . . ?
N2 C7 C8 C9 0.5(4) . . . . ?
N2 C7 C8 C14 179.4(3) . . . . ?
N2 C7 C11 C12 -179.1(3) . . . . ?
N2 C7 C11 C15 0.2(5) . . . . ?
N3 C26 C27 C28 -0.1(5) . . . . ?
N3 C30 C35 C34 177.9(3) . . . . ?
N3 C30 C35 C39 -1.5(5) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C2 C1 C41 C5 -0.7(5) . . . . ?
C2 C1 C41 C6 179.9(3) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 O1 179.6(4) . . . . ?
C3 C4 C5 C41 0.8(6) . . . . ?
C4 C5 C41 C1 -0.4(5) . . . . ?
C4 C5 C41 C6 179.0(3) . . . . ?
C6 N2 C7 C8 -0.5(4) . . . . ?
C6 N2 C7 C11 178.6(3) . . . . ?
C7 N2 C6 C10 0.1(4) . . . . ?
C7 N2 C6 C41 -178.6(3) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C7 C8 C9 C19 178.5(3) . . . . ?
C7 C8 C14 C13 -0.5(5) . . . . ?
C7 C11 C12 C13 -0.2(5) . . . . ?
C7 C11 C12 C18 178.3(3) . . . . ?
C7 C11 C15 C16 -177.4(3) . . . . ?
C8 C7 C11 C12 0.0(4) . . . . ?
C8 C7 C11 C15 179.3(3) . . . . ?
C8 C9 C10 C6 -0.3(5) . . . . ?
C9 C8 C14 C13 178.4(3) . . . . ?
C10 C6 C41 C1 4.4(5) . . . . ?
C10 C6 C41 C5 -175.0(3) . . . . ?
C11 C7 C8 C9 -178.6(3) . . . . ?
C11 C7 C8 C14 0.3(4) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C11 C12 C18 C17 -0.5(6) . . . . ?
C11 C15 C16 C17 -1.4(6) . . . . ?
C12 C11 C15 C16 1.8(5) . . . . ?
C12 C13 C14 C8 0.3(6) . . . . ?
C13 C12 C18 C17 178.0(4) . . . . ?
C14 C8 C9 C10 -178.9(3) . . . . ?
C14 C8 C9 C19 -0.3(5) . . . . ?
C15 C11 C12 C13 -179.5(3) . . . . ?
C15 C11 C12 C18 -1.0(5) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C12 1.0(6) . . . . ?
C18 C12 C13 C14 -178.4(4) . . . . ?
C19 C9 C10 C6 -178.9(3) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C20 C26 C27 C28 -179.3(3) . . . . ?
C21 C20 C25 C24 -0.4(6) . . . . ?
C21 C20 C26 N3 -9.2(5) . . . . ?
C21 C20 C26 C27 170.0(3) . . . . ?
C21 C22 C23 C24 -1.4(7) . . . . ?
C22 C23 C24 C25 1.3(8) . . . . ?
C23 C24 C25 C20 -0.4(7) . . . . ?
C25 C20 C21 O2 -179.9(4) . . . . ?
C25 C20 C21 C22 0.3(6) . . . . ?
C25 C20 C26 N3 173.0(3) . . . . ?
C25 C20 C26 C27 -7.9(5) . . . . ?
C26 N3 C30 C29 0.8(5) . . . . ?
C26 N3 C30 C35 -178.9(3) . . . . ?
C26 C20 C21 O2 2.2(6) . . . . ?
C26 C20 C21 C22 -177.7(3) . . . . ?
C26 C20 C25 C24 177.6(4) . . . . ?
C26 C27 C28 C29 0.9(5) . . . . ?
C26 C27 C28 C31 179.1(4) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
C27 C28 C29 C32 177.6(4) . . . . ?
C28 C29 C30 N3 0.0(5) . . . . ?
C28 C29 C30 C35 179.6(3) . . . . ?
C28 C29 C32 C33 -178.1(4) . . . . ?
C29 C30 C35 C34 -1.8(5) . . . . ?
C29 C30 C35 C39 178.9(3) . . . . ?
C29 C32 C33 C34 -1.1(7) . . . . ?
C30 N3 C26 C20 178.5(3) . . . . ?
C30 N3 C26 C27 -0.7(5) . . . . ?
C30 C29 C32 C33 0.3(6) . . . . ?
C30 C35 C39 C38 178.6(4) . . . . ?
C31 C28 C29 C30 -179.0(4) . . . . ?
C31 C28 C29 C32 -0.6(6) . . . . ?
C32 C29 C30 N3 -178.5(3) . . . . ?
C32 C29 C30 C35 1.2(5) . . . . ?
C32 C33 C34 C35 0.4(6) . . . . ?
C32 C33 C34 C36 179.7(4) . . . . ?
C33 C34 C35 C30 1.0(5) . . . . ?
C33 C34 C35 C39 -179.6(4) . . . . ?
C33 C34 C36 C37 179.8(4) . . . . ?
C34 C35 C39 C38 -0.7(6) . . . . ?
C34 C36 C37 C38 0.3(7) . . . . ?
C35 C34 C36 C37 -0.9(6) . . . . ?
C36 C34 C35 C30 -178.3(3) . . . . ?
C36 C34 C35 C39 1.1(6) . . . . ?
C36 C37 C38 C39 0.1(8) . . . . ?
C37 C38 C39 C35 0.1(7) . . . . ?
C41 C1 C2 C3 1.4(6) . . . . ?
C41 C6 C10 C9 179.0(3) . . . . ?
