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#$Date: 2024-04-05 03:10:01 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291039 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/98/7159807.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_7159807
loop_
_publ_author_name
'Polkaehn, Jonas'
'Thom, Richard'
'Ehlers, Peter'
'Villinger, Alexander'
'Langer, Peter'
_publ_section_title
;
 π-Expanded azaullazines: synthesis of quinolino-azaullazines by
 Povarov reaction and cycloisomerisation.
;
_journal_issue                   10
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2027
_journal_page_last               2042
_journal_paper_doi               10.1039/d4ob00091a
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C34 H22 F N3, 0.88(C H2 Cl2)'
_chemical_formula_sum            'C34.88 H23.77 Cl1.77 F N3'
_chemical_formula_weight         566.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-09-01 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.669(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.9576(15)
_cell_length_b                   14.7451(9)
_cell_length_c                   14.1378(8)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.74
_cell_volume                     5374.6(5)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            107290
_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         29.000
_diffrn_reflns_theta_min         2.743
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2016/2; Sheldrick, 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       needle
_exptl_crystal_F_000             2345
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0516
_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)+(0.0474P)²+8.1669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5117
_reflns_number_total             7148
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00091a2.cif
_cod_data_source_block           is_rt77c
_cod_depositor_comments          'Adding full bibliography for 7159807.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7159807
_shelx_shelxl_version_number     2014/7
_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   0.872
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
F1 F 0.43423(5) 0.17159(8) 0.34800(9) 0.0380(3) Uani 1 1 d . . . . .
N1 N 0.37562(6) 0.78252(11) 0.29845(12) 0.0298(4) Uani 1 1 d . . . . .
N2 N 0.54354(6) 0.48866(11) 0.40138(11) 0.0256(3) Uani 1 1 d . . . . .
N3 N 0.52943(6) 0.73119(10) 0.39260(11) 0.0236(3) Uani 1 1 d . . . . .
C1 C 0.39302(7) 0.69695(13) 0.30943(14) 0.0279(4) Uani 1 1 d . . . . .
H1 H 0.3689 0.6494 0.2929 0.033 Uiso 1 1 calc R U . . .
C2 C 0.44398(7) 0.67227(13) 0.34348(13) 0.0245(4) Uani 1 1 d . . . . .
C3 C 0.46447(7) 0.57858(13) 0.35769(12) 0.0234(4) Uani 1 1 d . . . . .
C4 C 0.43519(7) 0.49991(13) 0.34736(13) 0.0242(4) Uani 1 1 d . . . . .
C5 C 0.46022(7) 0.41403(13) 0.35955(12) 0.0248(4) Uani 1 1 d . . . . .
C6 C 0.43297(8) 0.33019(13) 0.34698(13) 0.0281(4) Uani 1 1 d . . . . .
H6 H 0.3966 0.3293 0.3282 0.034 Uiso 1 1 calc R U . . .
C7 C 0.45984(8) 0.25206(13) 0.36229(14) 0.0289(4) Uani 1 1 d . . . . .
C8 C 0.51295(8) 0.24786(14) 0.39263(15) 0.0318(4) Uani 1 1 d . . . . .
H8 H 0.5299 0.1912 0.4045 0.038 Uiso 1 1 calc R U . . .
C9 C 0.53997(8) 0.32755(14) 0.40488(14) 0.0294(4) Uani 1 1 d . . . . .
H9 H 0.5762 0.3262 0.4252 0.035 Uiso 1 1 calc R U . . .
C10 C 0.51462(7) 0.41215(13) 0.38768(13) 0.0250(4) Uani 1 1 d . . . . .
C11 C 0.51981(7) 0.56800(13) 0.38638(12) 0.0235(4) Uani 1 1 d . . . . .
C12 C 0.55217(7) 0.64673(13) 0.40272(13) 0.0251(4) Uani 1 1 d . . . . .
C13 C 0.60470(7) 0.66108(13) 0.43010(14) 0.0272(4) Uani 1 1 d . . . . .
H13 H 0.6303 0.6151 0.4424 0.033 Uiso 1 1 calc R U . . .
C14 C 0.61366(7) 0.75473(14) 0.43651(14) 0.0284(4) Uani 1 1 d . . . . .
H14 H 0.6463 0.7831 0.4537 0.034 Uiso 1 1 calc R U . . .
C15 C 0.56644(7) 0.79899(13) 0.41328(13) 0.0261(4) Uani 1 1 d . . . . .
C16 C 0.54917(7) 0.89131(13) 0.40351(13) 0.0269(4) Uani 1 1 d . . . . .
C17 C 0.49821(7) 0.90822(13) 0.37493(14) 0.0287(4) Uani 1 1 d . . . . .
H17 H 0.4866 0.9693 0.3694 0.034 Uiso 1 1 calc R U . . .
C18 C 0.46139(7) 0.83618(13) 0.35281(13) 0.0264(4) Uani 1 1 d . . . . .
C19 C 0.40899(7) 0.84964(13) 0.31997(14) 0.0282(4) Uani 1 1 d . . . . .
H19 H 0.3966 0.9102 0.3127 0.034 Uiso 1 1 calc R U . . .
C20 C 0.47789(7) 0.74616(13) 0.36278(13) 0.0245(4) Uani 1 1 d . . . . .
C21 C 0.37711(7) 0.49748(12) 0.32863(13) 0.0248(4) Uani 1 1 d . . . . .
C22 C 0.34795(7) 0.51238(13) 0.40376(14) 0.0278(4) Uani 1 1 d . . . . .
H22 H 0.3647 0.5288 0.4647 0.033 Uiso 1 1 calc R U . . .
C23 C 0.29415(7) 0.50311(13) 0.38944(14) 0.0293(4) Uani 1 1 d . . . . .
H23 H 0.2745 0.5141 0.4410 0.035 Uiso 1 1 calc R U . . .
C24 C 0.26859(7) 0.47820(13) 0.30133(14) 0.0278(4) Uani 1 1 d . . . . .
C25 C 0.29818(7) 0.46450(13) 0.22647(14) 0.0290(4) Uani 1 1 d . . . . .
H25 H 0.2814 0.4486 0.1654 0.035 Uiso 1 1 calc R U . . .
C26 C 0.35200(7) 0.47369(13) 0.23984(14) 0.0279(4) Uani 1 1 d . . . . .
H26 H 0.3716 0.4637 0.1881 0.033 Uiso 1 1 calc R U . . .
C27 C 0.21041(8) 0.46658(15) 0.28691(16) 0.0348(5) Uani 1 1 d . . . . .
H27A H 0.1945 0.5193 0.2527 0.052 Uiso 1 1 calc R U . . .
H27B H 0.1973 0.4614 0.3490 0.052 Uiso 1 1 calc R U . . .
H27C H 0.2016 0.4115 0.2497 0.052 Uiso 1 1 calc R U . . .
C28 C 0.58716(7) 0.96642(13) 0.42346(14) 0.0282(4) Uani 1 1 d . . . . .
C29 C 0.62407(8) 0.96590(14) 0.50393(15) 0.0321(4) Uani 1 1 d . . . . .
H29 H 0.6262 0.9155 0.5460 0.038 Uiso 1 1 calc R U . . .
C30 C 0.65745(8) 1.03873(15) 0.52237(15) 0.0358(5) Uani 1 1 d . . . . .
H30 H 0.6823 1.0372 0.5772 0.043 Uiso 1 1 calc R U . . .
C31 C 0.65553(8) 1.11373(15) 0.46298(16) 0.0354(5) Uani 1 1 d . . . . .
C32 C 0.61957(8) 1.11316(14) 0.38202(16) 0.0334(4) Uani 1 1 d . . . . .
H32 H 0.6181 1.1632 0.3395 0.040 Uiso 1 1 calc R U . . .
C33 C 0.58598(7) 1.04102(14) 0.36229(15) 0.0305(4) Uani 1 1 d . . . . .
H33 H 0.5618 1.0422 0.3064 0.037 Uiso 1 1 calc R U . . .
C34 C 0.69152(9) 1.19271(17) 0.48660(19) 0.0468(6) Uani 1 1 d . . . . .
H34A H 0.7270 1.1749 0.4777 0.070 Uiso 1 1 calc R U . . .
H34B H 0.6902 1.2108 0.5530 0.070 Uiso 1 1 calc R U . . .
H34C H 0.6808 1.2437 0.4445 0.070 Uiso 1 1 calc R U . . .
C35A C 0.2572(2) 0.7411(4) 0.1569(5) 0.0350(10) Uani 0.704(7) 1 d D U P A 1
H35A H 0.2944 0.7506 0.1791 0.042 Uiso 0.704(7) 1 calc R U P A 1
H35B H 0.2437 0.7967 0.1234 0.042 Uiso 0.704(7) 1 calc R U P A 1
Cl1A Cl 0.25044(10) 0.64828(14) 0.07713(16) 0.0397(4) Uani 0.704(7) 1 d D U P A
1
Cl2A Cl 0.22319(12) 0.72139(7) 0.25532(18) 0.0583(7) Uani 0.704(7) 1 d D U P A 1
C35B C 0.2591(9) 0.727(2) 0.158(2) 0.042(3) Uiso 0.179(7) 1 d D U P B 2
H35C H 0.2618 0.7905 0.1352 0.051 Uiso 0.179(7) 1 calc R U P B 2
H35D H 0.2909 0.7133 0.2011 0.051 Uiso 0.179(7) 1 calc R U P B 2
Cl1B Cl 0.2042(2) 0.7168(4) 0.2201(6) 0.0534(14) Uiso 0.179(7) 1 d D U P B 2
Cl2B Cl 0.2541(4) 0.6531(6) 0.0604(6) 0.0319(15) Uiso 0.179(7) 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'
F F 0.0171 0.0103 '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'
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
C19 N1 C1 118.19(17) . . ?
C11 N2 C10 118.11(16) . . ?
C20 N3 C12 124.57(16) . . ?
C20 N3 C15 124.92(16) . . ?
C12 N3 C15 110.47(15) . . ?
N1 C1 C2 125.07(18) . . ?
N1 C1 H1 117.5 . . ?
C2 C1 H1 117.5 . . ?
C1 C2 C20 114.18(17) . . ?
C1 C2 C3 126.62(17) . . ?
C20 C2 C3 119.18(16) . . ?
C4 C3 C11 116.83(16) . . ?
C4 C3 C2 125.52(16) . . ?
C11 C3 C2 117.64(16) . . ?
C3 C4 C5 119.66(16) . . ?
C3 C4 C21 124.49(16) . . ?
C5 C4 C21 115.77(16) . . ?
C10 C5 C4 118.37(17) . . ?
C10 C5 C6 118.69(17) . . ?
C4 C5 C6 122.91(17) . . ?
C7 C6 C5 118.71(18) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 F1 118.98(17) . . ?
C6 C7 C8 124.03(18) . . ?
F1 C7 C8 116.98(17) . . ?
C9 C8 C7 118.27(18) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C8 C9 C10 120.84(18) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
N2 C10 C9 117.97(17) . . ?
N2 C10 C5 122.60(17) . . ?
C9 C10 C5 119.41(17) . . ?
N2 C11 C12 115.77(16) . . ?
N2 C11 C3 124.32(17) . . ?
C12 C11 C3 119.89(16) . . ?
N3 C12 C13 106.62(16) . . ?
N3 C12 C11 118.57(16) . . ?
C13 C12 C11 134.80(18) . . ?
C12 C13 C14 108.54(17) . . ?
C12 C13 H13 125.7 . . ?
C14 C13 H13 125.7 . . ?
C15 C14 C13 108.14(17) . . ?
C15 C14 H14 125.9 . . ?
C13 C14 H14 125.9 . . ?
C14 C15 N3 106.24(16) . . ?
C14 C15 C16 136.33(18) . . ?
N3 C15 C16 117.39(16) . . ?
C17 C16 C15 118.99(17) . . ?
C17 C16 C28 121.33(18) . . ?
C15 C16 C28 119.68(16) . . ?
C16 C17 C18 121.85(18) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C20 C18 C19 116.31(17) . . ?
C20 C18 C17 119.43(17) . . ?
C19 C18 C17 124.26(18) . . ?
N1 C19 C18 123.61(18) . . ?
N1 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
N3 C20 C18 117.40(17) . . ?
N3 C20 C2 120.02(17) . . ?
C18 C20 C2 122.58(17) . . ?
C26 C21 C22 119.31(17) . . ?
C26 C21 C4 121.42(16) . . ?
C22 C21 C4 119.07(16) . . ?
C21 C22 C23 119.87(18) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 121.42(18) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 118.10(17) . . ?
C23 C24 C27 121.09(18) . . ?
C25 C24 C27 120.81(18) . . ?
C24 C25 C26 121.01(18) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 120.27(18) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 118.10(18) . . ?
C33 C28 C16 120.15(18) . . ?
C29 C28 C16 121.73(18) . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 121.8(2) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C32 117.87(19) . . ?
C30 C31 C34 120.3(2) . . ?
C32 C31 C34 121.8(2) . . ?
C33 C32 C31 121.2(2) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C28 120.84(19) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl2A C35A Cl1A 110.8(2) . . ?
Cl2A C35A H35A 109.5 . . ?
Cl1A C35A H35A 109.5 . . ?
Cl2A C35A H35B 109.5 . . ?
Cl1A C35A H35B 109.5 . . ?
H35A C35A H35B 108.1 . . ?
Cl2B C35B Cl1B 110.3(8) . . ?
Cl2B C35B H35C 109.6 . . ?
Cl1B C35B H35C 109.6 . . ?
Cl2B C35B H35D 109.6 . . ?
Cl1B C35B H35D 109.6 . . ?
H35C C35B H35D 108.1 . . ?
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
F1 C7 1.364(2) . ?
N1 C19 1.327(3) . ?
N1 C1 1.343(2) . ?
N2 C11 1.328(2) . ?
N2 C10 1.357(2) . ?
N3 C20 1.373(2) . ?
N3 C12 1.379(2) . ?
N3 C15 1.394(2) . ?
C1 C2 1.402(3) . ?
C1 H1 0.9500 . ?
C2 C20 1.407(3) . ?
C2 C3 1.486(3) . ?
C3 C4 1.385(3) . ?
C3 C11 1.455(2) . ?
C4 C5 1.424(3) . ?
C4 C21 1.501(2) . ?
C5 C10 1.422(3) . ?
C5 C6 1.425(3) . ?
C6 C7 1.351(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(3) . ?
C8 C9 1.369(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(3) . ?
C9 H9 0.9500 . ?
C11 C12 1.436(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.402(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.435(3) . ?
C16 C17 1.361(3) . ?
C16 C28 1.488(3) . ?
C17 C18 1.439(3) . ?
C17 H17 0.9500 . ?
C18 C20 1.397(3) . ?
C18 C19 1.399(3) . ?
C19 H19 0.9500 . ?
C21 C26 1.390(3) . ?
C21 C22 1.391(3) . ?
C22 C23 1.395(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C24 C27 1.510(3) . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.397(3) . ?
C28 C29 1.400(3) . ?
C29 C30 1.385(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 C34 1.506(3) . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35A Cl2A 1.756(5) . ?
C35A Cl1A 1.768(4) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35B Cl2B 1.753(12) . ?
C35B Cl1B 1.767(11) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
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
C19 N1 C1 C2 1.0(3) . . . . ?
N1 C1 C2 C20 -2.5(3) . . . . ?
N1 C1 C2 C3 179.20(18) . . . . ?
C1 C2 C3 C4 -6.0(3) . . . . ?
C20 C2 C3 C4 175.74(17) . . . . ?
C1 C2 C3 C11 175.00(17) . . . . ?
C20 C2 C3 C11 -3.2(2) . . . . ?
C11 C3 C4 C5 -3.5(2) . . . . ?
C2 C3 C4 C5 177.52(16) . . . . ?
C11 C3 C4 C21 173.14(16) . . . . ?
C2 C3 C4 C21 -5.8(3) . . . . ?
C3 C4 C5 C10 3.7(3) . . . . ?
C21 C4 C5 C10 -173.28(16) . . . . ?
C3 C4 C5 C6 -177.85(17) . . . . ?
C21 C4 C5 C6 5.2(3) . . . . ?
C10 C5 C6 C7 0.0(3) . . . . ?
C4 C5 C6 C7 -178.45(18) . . . . ?
C5 C6 C7 F1 -178.32(16) . . . . ?
C5 C6 C7 C8 1.9(3) . . . . ?
C6 C7 C8 C9 -2.1(3) . . . . ?
F1 C7 C8 C9 178.12(17) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C11 N2 C10 C9 -179.25(16) . . . . ?
C11 N2 C10 C5 -1.0(3) . . . . ?
C8 C9 C10 N2 179.82(18) . . . . ?
C8 C9 C10 C5 1.5(3) . . . . ?
C4 C5 C10 N2 -1.4(3) . . . . ?
C6 C5 C10 N2 -179.91(16) . . . . ?
C4 C5 C10 C9 176.87(16) . . . . ?
C6 C5 C10 C9 -1.7(3) . . . . ?
C10 N2 C11 C12 179.48(16) . . . . ?
C10 N2 C11 C3 1.1(3) . . . . ?
C4 C3 C11 N2 1.2(3) . . . . ?
C2 C3 C11 N2 -179.79(16) . . . . ?
C4 C3 C11 C12 -177.14(16) . . . . ?
C2 C3 C11 C12 1.9(2) . . . . ?
C20 N3 C12 C13 177.52(16) . . . . ?
C15 N3 C12 C13 -0.2(2) . . . . ?
C20 N3 C12 C11 -3.7(3) . . . . ?
C15 N3 C12 C11 178.65(16) . . . . ?
N2 C11 C12 N3 -177.08(16) . . . . ?
C3 C11 C12 N3 1.4(3) . . . . ?
N2 C11 C12 C13 1.3(3) . . . . ?
C3 C11 C12 C13 179.8(2) . . . . ?
N3 C12 C13 C14 0.0(2) . . . . ?
C11 C12 C13 C14 -178.5(2) . . . . ?
C12 C13 C14 C15 0.2(2) . . . . ?
C13 C14 C15 N3 -0.3(2) . . . . ?
C13 C14 C15 C16 -177.8(2) . . . . ?
C20 N3 C15 C14 -177.40(17) . . . . ?
C12 N3 C15 C14 0.3(2) . . . . ?
C20 N3 C15 C16 0.6(3) . . . . ?
C12 N3 C15 C16 178.33(16) . . . . ?
C14 C15 C16 C17 177.3(2) . . . . ?
N3 C15 C16 C17 0.0(3) . . . . ?
C14 C15 C16 C28 -1.9(3) . . . . ?
N3 C15 C16 C28 -179.22(16) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C28 C16 C17 C18 178.19(17) . . . . ?
C16 C17 C18 C20 1.4(3) . . . . ?
C16 C17 C18 C19 -177.66(19) . . . . ?
C1 N1 C19 C18 0.5(3) . . . . ?
C20 C18 C19 N1 -0.2(3) . . . . ?
C17 C18 C19 N1 178.93(18) . . . . ?
C12 N3 C20 C18 -177.61(17) . . . . ?
C15 N3 C20 C18 -0.2(3) . . . . ?
C12 N3 C20 C2 2.3(3) . . . . ?
C15 N3 C20 C2 179.70(17) . . . . ?
C19 C18 C20 N3 178.40(16) . . . . ?
C17 C18 C20 N3 -0.8(3) . . . . ?
C19 C18 C20 C2 -1.6(3) . . . . ?
C17 C18 C20 C2 179.28(17) . . . . ?
C1 C2 C20 N3 -177.19(16) . . . . ?
C3 C2 C20 N3 1.2(3) . . . . ?
C1 C2 C20 C18 2.7(3) . . . . ?
C3 C2 C20 C18 -178.82(16) . . . . ?
C3 C4 C21 C26 107.0(2) . . . . ?
C5 C4 C21 C26 -76.3(2) . . . . ?
C3 C4 C21 C22 -78.2(2) . . . . ?
C5 C4 C21 C22 98.6(2) . . . . ?
C26 C21 C22 C23 0.2(3) . . . . ?
C4 C21 C22 C23 -174.79(17) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C22 C23 C24 C27 178.83(18) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C27 C24 C25 C26 -178.93(18) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
C4 C21 C26 C25 174.57(18) . . . . ?
C24 C25 C26 C21 -0.5(3) . . . . ?
C17 C16 C28 C33 -43.1(3) . . . . ?
C15 C16 C28 C33 136.16(19) . . . . ?
C17 C16 C28 C29 135.6(2) . . . . ?
C15 C16 C28 C29 -45.2(3) . . . . ?
C33 C28 C29 C30 1.3(3) . . . . ?
C16 C28 C29 C30 -177.34(18) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C29 C30 C31 C32 -1.5(3) . . . . ?
C29 C30 C31 C34 178.4(2) . . . . ?
C30 C31 C32 C33 1.4(3) . . . . ?
C34 C31 C32 C33 -178.6(2) . . . . ?
C31 C32 C33 C28 0.1(3) . . . . ?
C29 C28 C33 C32 -1.5(3) . . . . ?
C16 C28 C33 C32 177.23(18) . . . . ?
