#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/29/2222922.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222922
loop_
_publ_author_name
'Cai, Zhi-Qiang'
'Xiong, Gang'
'Li, Shan-Rong'
'Liu, Jian-Bo'
'Sun, Tie-Min'
_publ_section_title
N-[(6-Bromo-2-methoxy-3-quinolyl)phenylmethyl]-2-morpholino-N-(1-phenylethyl)acetamide
_journal_coeditor_code           XU2541
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1901
_journal_paper_doi               10.1107/S1600536809027020
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C31 H32 Br N3 O3'
_chemical_formula_moiety         'C31 H32 Br N3 O3'
_chemical_formula_sum            'C31 H32 Br N3 O3'
_chemical_formula_weight         574.50
_chemical_name_systematic
;
N-[(6-Bromo-2-methoxy-3-quinolyl)phenylmethyl]-2-morpholino-
N-(1-phenylethyl)acetamide
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.544(2)
_cell_angle_beta                 100.562(3)
_cell_angle_gamma                104.618(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8696(14)
_cell_length_b                   9.4558(16)
_cell_length_c                   9.8018(17)
_cell_measurement_reflns_used    3537
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.12
_cell_volume                     692.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4628
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.12
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.465
_refine_ls_abs_structure_details 'Flack (1983), 1149 Friedel pairs'
_refine_ls_abs_structure_Flack   0.14(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3796
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1743P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2361
_reflns_number_gt                2917
_reflns_number_total             3796
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2541.cif
_cod_data_source_block           I
_cod_database_code               2222922
_cod_database_fobs_code          2222922
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 1.24839(17) 0.39015(15) -0.05433(14) 0.1036(5) Uani d U 1 . .
C C4 0.3479(12) -0.0267(12) 0.8340(10) 0.072(2) Uani d . 1 . .
H H4A 0.3364 0.0712 0.8523 0.087 Uiso calc R 1 . .
H H4B 0.2288 -0.0899 0.8016 0.087 Uiso calc R 1 . .
C C3 0.4565(11) -0.0236(10) 0.7234(9) 0.0593(19) Uani d . 1 . .
H H3A 0.4610 -0.1223 0.6999 0.071 Uiso calc R 1 . .
H H3B 0.4007 0.0147 0.6404 0.071 Uiso calc R 1 . .
C C1 0.5983(15) 0.0096(16) 1.0047(11) 0.093(3) Uani d . 1 . .
H H1A 0.6513 -0.0286 1.0889 0.111 Uiso calc R 1 . .
H H1B 0.5928 0.1083 1.0274 0.111 Uiso calc R 1 . .
C C2 0.7147(14) 0.0142(12) 0.8971(10) 0.078(3) Uani d . 1 . .
H H2A 0.8328 0.0777 0.9322 0.093 Uiso calc R 1 . .
H H2B 0.7273 -0.0833 0.8788 0.093 Uiso calc R 1 . .
C C5 0.7473(10) 0.0755(8) 0.6650(7) 0.0459(16) Uani d . 1 . .
H H5A 0.7580 -0.0218 0.6433 0.055 Uiso calc R 1 . .
H H5B 0.8664 0.1365 0.7020 0.055 Uiso calc R 1 . .
C C6 0.6689(8) 0.1390(6) 0.5298(6) 0.0317(12) Uani d . 1 . .
C C7 0.5793(12) 0.4161(8) 0.7307(9) 0.060(2) Uani d . 1 . .
H H7A 0.5232 0.4804 0.6745 0.090 Uiso calc R 1 . .
H H7B 0.6332 0.4632 0.8210 0.090 Uiso calc R 1 . .
H H7C 0.4911 0.3276 0.7400 0.090 Uiso calc R 1 . .
C C8 0.7214(9) 0.3799(6) 0.6625(6) 0.0373(14) Uani d . 1 . .
H H8 0.7906 0.3306 0.7307 0.045 Uiso calc R 1 . .
C C9 0.8530(10) 0.5077(7) 0.6180(6) 0.0398(14) Uani d . 1 . .
C C14 1.0104(10) 0.4857(8) 0.5883(9) 0.0508(16) Uani d . 1 . .
H H14 1.0386 0.3971 0.6065 0.061 Uiso calc R 1 . .
C C13 1.1252(11) 0.5939(9) 0.5320(10) 0.059(2) Uani d . 1 . .
H H13 1.2287 0.5758 0.5112 0.070 Uiso calc R 1 . .
C C12 1.0920(12) 0.7264(8) 0.5058(10) 0.063(2) Uani d . 1 . .
H H12 1.1741 0.7998 0.4721 0.076 Uiso calc R 1 . .
C C11 0.9277(13) 0.7502(8) 0.5314(11) 0.066(2) Uani d . 1 . .
H H11 0.8944 0.8352 0.5058 0.079 Uiso calc R 1 . .
C C10 0.8187(11) 0.6417(7) 0.5959(9) 0.0532(18) Uani d . 1 . .
H H10 0.7201 0.6609 0.6246 0.064 Uiso calc R 1 . .
C C15 0.5369(8) 0.3306(6) 0.4201(6) 0.0350(13) Uani d . 1 . .
H H15 0.4995 0.4106 0.4600 0.042 Uiso calc R 1 . .
C C17 0.6440(8) 0.4009(6) 0.3131(6) 0.0332(13) Uani d . 1 . .
C C18 0.6119(8) 0.5339(6) 0.2557(6) 0.0328(12) Uani d . 1 . .
C C19 0.8276(8) 0.5586(6) 0.1238(6) 0.0353(13) Uani d . 1 . .
C C20 0.9212(10) 0.6379(8) 0.0287(7) 0.0461(16) Uani d . 1 . .
H H20 0.8967 0.7252 -0.0003 0.055 Uiso calc R 1 . .
C C21 1.0491(11) 0.5886(8) -0.0229(8) 0.0540(18) Uani d . 1 . .
H H21 1.1107 0.6423 -0.0859 0.065 Uiso calc R 1 . .
C C22 1.0847(9) 0.4566(8) 0.0209(7) 0.0498(17) Uani d U 1 . .
C C23 0.9987(10) 0.3773(7) 0.1165(7) 0.0419(14) Uani d . 1 . .
H H23 1.0267 0.2912 0.1457 0.050 Uiso calc R 1 . .
C C24 0.8690(8) 0.4261(6) 0.1699(6) 0.0357(13) Uani d . 1 . .
C C25 0.7735(8) 0.3516(6) 0.2667(6) 0.0323(12) Uani d . 1 . .
H H25 0.7992 0.2662 0.3004 0.039 Uiso calc R 1 . .
C C26 0.4505(13) 0.7175(8) 0.2544(10) 0.067(2) Uani d . 1 . .
H H26A 0.5093 0.7945 0.3245 0.101 Uiso calc R 1 . .
H H26B 0.3242 0.7092 0.2360 0.101 Uiso calc R 1 . .
H H26C 0.4966 0.7396 0.1707 0.101 Uiso calc R 1 . .
C C31 0.2225(10) 0.1953(8) 0.4322(9) 0.0499(17) Uani d . 1 . .
H H31 0.2364 0.2511 0.5141 0.060 Uiso calc R 1 . .
C C30 0.0646(10) 0.0914(9) 0.3835(11) 0.062(2) Uani d . 1 . .
H H30 -0.0274 0.0771 0.4335 0.074 Uiso calc R 1 . .
C C29 0.0405(10) 0.0078(10) 0.2614(12) 0.065(2) Uani d . 1 . .
H H29 -0.0676 -0.0608 0.2286 0.078 Uiso calc R 1 . .
C C28 0.1781(13) 0.0275(10) 0.1892(11) 0.072(3) Uani d . 1 . .
H H28 0.1658 -0.0303 0.1090 0.086 Uiso calc R 1 . .
C C27 0.3378(8) 0.1360(7) 0.2379(8) 0.0468(16) Uani d . 1 . .
H H27 0.4287 0.1530 0.1867 0.056 Uiso calc R 1 . .
C C32 0.3609(9) 0.2165(7) 0.3588(7) 0.0383(14) Uani d . 1 . .
N N1 0.7011(8) 0.6132(5) 0.1700(6) 0.0387(12) Uani d . 1 . .
N N2 0.6404(7) 0.2747(5) 0.5409(5) 0.0327(10) Uani d . 1 . .
N N3 0.6363(7) 0.0673(5) 0.7712(6) 0.0411(12) Uani d . 1 . .
O O1 0.4833(7) 0.5790(4) 0.3030(5) 0.0468(12) Uani d . 1 . .
O O2 0.6376(6) 0.0666(4) 0.4219(5) 0.0418(10) Uani d . 1 . .
O O3 0.4266(10) -0.0772(9) 0.9568(7) 0.088(2) Uani d . 1 . .
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'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 C4 C3 . . 111.4(8) ?
O3 C4 H4A . . 109.3 ?
C3 C4 H4A . . 109.3 ?
O3 C4 H4B . . 109.3 ?
C3 C4 H4B . . 109.3 ?
H4A C4 H4B . . 108.0 ?
N3 C3 C4 . . 110.2(7) ?
N3 C3 H3A . . 109.6 ?
C4 C3 H3A . . 109.6 ?
N3 C3 H3B . . 109.6 ?
C4 C3 H3B . . 109.6 ?
H3A C3 H3B . . 108.1 ?
O3 C1 C2 . . 111.4(10) ?
O3 C1 H1A . . 109.4 ?
C2 C1 H1A . . 109.4 ?
O3 C1 H1B . . 109.4 ?
C2 C1 H1B . . 109.4 ?
H1A C1 H1B . . 108.0 ?
N3 C2 C1 . . 110.1(8) ?
N3 C2 H2A . . 109.6 ?
C1 C2 H2A . . 109.6 ?
N3 C2 H2B . . 109.6 ?
C1 C2 H2B . . 109.6 ?
H2A C2 H2B . . 108.2 ?
N3 C5 C6 . . 112.5(5) ?
N3 C5 H5A . . 109.1 ?
C6 C5 H5A . . 109.1 ?
N3 C5 H5B . . 109.1 ?
C6 C5 H5B . . 109.1 ?
H5A C5 H5B . . 107.8 ?
O2 C6 N2 1 . 124.1(5) ?
O2 C6 N2 . . 124.1(5) ?
O2 C6 C5 1 . 118.5(5) ?
O2 C6 C5 . . 118.5(5) ?
N2 C6 C5 . . 117.4(5) ?
C8 C7 H7A . . 109.5 ?
C8 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C8 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N2 C8 C9 . . 108.4(5) ?
N2 C8 C7 . . 111.1(5) ?
C9 C8 C7 . . 116.3(5) ?
N2 C8 H8 . . 106.9 ?
C9 C8 H8 . . 106.9 ?
C7 C8 H8 . . 106.9 ?
C10 C9 C14 . . 118.5(7) ?
C10 C9 C8 . . 123.0(6) ?
C14 C9 C8 . . 118.3(6) ?
C13 C14 C9 . . 120.5(7) ?
C13 C14 H14 . . 119.7 ?
C9 C14 H14 . . 119.7 ?
C12 C13 C14 . . 122.1(8) ?
C12 C13 H13 . . 119.0 ?
C14 C13 H13 . . 119.0 ?
C13 C12 C11 . . 118.4(8) ?
C13 C12 H12 . . 120.8 ?
C11 C12 H12 . . 120.8 ?
C10 C11 C12 . . 118.1(7) ?
C10 C11 H11 . . 121.0 ?
C12 C11 H11 . . 121.0 ?
C9 C10 C11 . . 121.9(7) ?
C9 C10 H10 . . 119.0 ?
C11 C10 H10 . . 119.0 ?
N2 C15 C17 . . 115.4(5) ?
N2 C15 C32 . . 111.3(5) ?
C17 C15 C32 . . 114.6(5) ?
N2 C15 H15 . . 104.8 ?
C17 C15 H15 . . 104.8 ?
C32 C15 H15 . . 104.8 ?
C25 C17 C18 . . 115.7(5) ?
C25 C17 C15 . . 125.9(5) ?
C18 C17 C15 . . 118.4(5) ?
N1 C18 O1 1 . 119.9(5) ?
N1 C18 O1 . . 119.9(5) ?
N1 C18 C17 1 . 125.8(6) ?
N1 C18 C17 . . 125.8(6) ?
O1 C18 C17 . . 114.1(5) ?
N1 C19 C20 1 . 118.1(6) ?
N1 C19 C20 . . 118.1(6) ?
N1 C19 C24 1 . 122.9(6) ?
N1 C19 C24 . . 122.9(6) ?
C20 C19 C24 . . 118.9(6) ?
C21 C20 C19 . . 121.2(6) ?
C21 C20 H20 . . 119.4 ?
C19 C20 H20 . . 119.4 ?
C20 C21 C22 . . 119.0(6) ?
C20 C21 H21 . . 120.5 ?
C22 C21 H21 . . 120.5 ?
C23 C22 C21 . . 121.6(7) ?
C23 C22 Br1 . . 120.3(6) ?
C21 C22 Br1 . . 118.1(5) ?
C22 C23 C24 . . 119.9(6) ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C23 C24 C25 . . 123.8(5) ?
C23 C24 C19 . . 119.3(6) ?
C25 C24 C19 . . 116.9(6) ?
C17 C25 C24 . . 121.9(5) ?
C17 C25 H25 . . 119.0 ?
C24 C25 H25 . . 119.0 ?
O1 C26 H26A . . 109.5 ?
O1 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
O1 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C30 C31 C32 . . 119.8(8) ?
C30 C31 H31 . . 120.1 ?
C32 C31 H31 . . 120.1 ?
C31 C30 C29 . . 121.1(8) ?
C31 C30 H30 . . 119.4 ?
C29 C30 H30 . . 119.4 ?
C28 C29 C30 . . 119.2(8) ?
C28 C29 H29 . . 120.4 ?
C30 C29 H29 . . 120.4 ?
C29 C28 C27 . . 119.4(9) ?
C29 C28 H28 . . 120.3 ?
C27 C28 H28 . . 120.3 ?
C32 C27 C28 . . 120.9(8) ?
C32 C27 H27 . . 119.5 ?
C28 C27 H27 . . 119.5 ?
C27 C32 C31 . . 119.5(6) ?
C27 C32 C15 . . 122.7(6) ?
C31 C32 C15 . . 117.7(6) ?
C18 N1 C19 . . 116.6(5) ?
C6 N2 C8 . . 124.1(5) ?
C6 N2 C15 . . 119.7(5) ?
C8 N2 C15 . . 115.9(4) ?
C2 N3 C3 . . 109.3(6) ?
C2 N3 C5 . . 111.6(6) ?
C3 N3 C5 . . 112.2(6) ?
C18 O1 C26 . . 116.8(5) ?
C1 O3 C4 . . 110.7(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C22 . 1.829(8) ?
C4 O3 . 1.396(12) ?
C4 C3 . 1.495(13) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C3 N3 . 1.448(10) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C1 O3 . 1.386(13) ?
C1 C2 . 1.513(16) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 N3 . 1.430(10) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C5 N3 . 1.468(9) ?
C5 C6 . 1.549(8) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 O2 1 1.206(8) ?
C6 O2 . 1.206(8) ?
C6 N2 . 1.364(7) ?
C7 C8 . 1.509(10) ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C8 N2 . 1.482(8) ?
C8 C9 . 1.506(9) ?
C8 H8 . 0.9800 ?
C9 C10 . 1.372(9) ?
C9 C14 . 1.387(10) ?
C14 C13 . 1.376(12) ?
C14 H14 . 0.9300 ?
C13 C12 . 1.361(12) ?
C13 H13 . 0.9300 ?
C12 C11 . 1.431(13) ?
C12 H12 . 0.9300 ?
C11 C10 . 1.398(12) ?
C11 H11 . 0.9300 ?
C10 H10 . 0.9300 ?
C15 N2 . 1.490(8) ?
C15 C17 . 1.519(9) ?
C15 C32 . 1.540(9) ?
C15 H15 . 0.9800 ?
C17 C25 . 1.367(9) ?
C17 C18 . 1.444(8) ?
C18 N1 1 1.313(8) ?
C18 N1 . 1.313(8) ?
C18 O1 . 1.344(8) ?
C19 N1 1 1.372(9) ?
C19 N1 . 1.372(9) ?
C19 C20 . 1.400(9) ?
C19 C24 . 1.429(8) ?
C20 C21 . 1.380(11) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.402(11) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.374(10) ?
C23 C24 . 1.400(10) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.403(9) ?
C25 H25 . 0.9300 ?
C26 O1 . 1.465(7) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C31 C30 . 1.377(12) ?
C31 C32 . 1.387(10) ?
C31 H31 . 0.9300 ?
C30 C29 . 1.384(15) ?
C30 H30 . 0.9300 ?
C29 C28 . 1.375(14) ?
C29 H29 . 0.9300 ?
C28 C27 . 1.407(11) ?
C28 H28 . 0.9300 ?
C27 C32 . 1.360(11) ?
C27 H27 . 0.9300 ?
N1 N1 1 0.000 ?
O2 O2 1 0.000 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C8 H8 N3 1_555 0.98 2.55 3.105(7) 116
C25 H25 O2 1_555 0.93 2.45 3.153(7) 132.8
C15 H15 O1 1_555 0.9800 2.24000 2.722(8) 108.79
C30 H30 O2 1_455 0.93 2.59 3.399(10) 145
C7 H7B Cg4 1_556 0.96 3.15 3.988(8) 147
C23 H23 Cg5 1_655 0.93 2.79 3.662(8) 157
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 C4 C3 N3 . . . . -57.5(10) ?
O3 C1 C2 N3 . . . . 57.8(12) ?
N3 C5 C6 O2 . . . 1 -123.0(6) ?
N3 C5 C6 O2 . . . . -123.0(6) ?
N3 C5 C6 N2 . . . . 57.3(8) ?
N2 C8 C9 C10 . . . . 104.9(7) ?
C7 C8 C9 C10 . . . . -21.1(9) ?
N2 C8 C9 C14 . . . . -70.2(7) ?
C7 C8 C9 C14 . . . . 163.8(7) ?
C10 C9 C14 C13 . . . . -2.9(11) ?
C8 C9 C14 C13 . . . . 172.5(8) ?
C9 C14 C13 C12 . . . . 1.3(13) ?
C14 C13 C12 C11 . . . . -3.3(14) ?
C13 C12 C11 C10 . . . . 6.8(13) ?
C14 C9 C10 C11 . . . . 6.7(12) ?
C8 C9 C10 C11 . . . . -168.4(7) ?
C12 C11 C10 C9 . . . . -8.7(13) ?
N2 C15 C17 C25 . . . . 40.5(8) ?
C32 C15 C17 C25 . . . . -90.7(7) ?
N2 C15 C17 C18 . . . . -137.9(5) ?
C32 C15 C17 C18 . . . . 90.9(6) ?
C25 C17 C18 N1 . . . 1 -3.5(9) ?
C15 C17 C18 N1 . . . 1 175.0(6) ?
C25 C17 C18 N1 . . . . -3.5(9) ?
C15 C17 C18 N1 . . . . 175.0(6) ?
C25 C17 C18 O1 . . . . 179.7(5) ?
C15 C17 C18 O1 . . . . -1.7(7) ?
N1 C19 C20 C21 1 . . . -179.4(6) ?
N1 C19 C20 C21 . . . . -179.4(6) ?
C24 C19 C20 C21 . . . . 1.3(10) ?
C19 C20 C21 C22 . . . . 0.2(11) ?
C20 C21 C22 C23 . . . . -1.7(11) ?
C20 C21 C22 Br1 . . . . 177.6(6) ?
C21 C22 C23 C24 . . . . 1.6(11) ?
Br1 C22 C23 C24 . . . . -177.7(5) ?
C22 C23 C24 C25 . . . . 179.4(6) ?
C22 C23 C24 C19 . . . . 0.0(9) ?
N1 C19 C24 C23 1 . . . 179.4(6) ?
N1 C19 C24 C23 . . . . 179.4(6) ?
C20 C19 C24 C23 . . . . -1.4(8) ?
N1 C19 C24 C25 1 . . . -0.1(8) ?
N1 C19 C24 C25 . . . . -0.1(8) ?
C20 C19 C24 C25 . . . . 179.1(6) ?
C18 C17 C25 C24 . . . . 0.1(8) ?
C15 C17 C25 C24 . . . . -178.3(6) ?
C23 C24 C25 C17 . . . . -178.0(6) ?
C19 C24 C25 C17 . . . . 1.4(8) ?
C32 C31 C30 C29 . . . . -0.5(10) ?
C31 C30 C29 C28 . . . . 1.2(11) ?
C30 C29 C28 C27 . . . . -2.5(12) ?
C29 C28 C27 C32 . . . . 3.3(12) ?
C28 C27 C32 C31 . . . . -2.6(10) ?
C28 C27 C32 C15 . . . . 176.7(7) ?
C30 C31 C32 C27 . . . . 1.2(9) ?
C30 C31 C32 C15 . . . . -178.1(6) ?
N2 C15 C32 C27 . . . . -104.6(7) ?
C17 C15 C32 C27 . . . . 28.5(8) ?
N2 C15 C32 C31 . . . . 74.7(7) ?
C17 C15 C32 C31 . . . . -152.2(5) ?
O1 C18 N1 N1 . . . 1 0.0(5) ?
C17 C18 N1 N1 . . . 1 0.0(6) ?
N1 C18 N1 C19 1 . . . 0E1(10) ?
O1 C18 N1 C19 . . . . -178.6(5) ?
C17 C18 N1 C19 . . . . 4.8(9) ?
C20 C19 N1 N1 . . . 1 0.0(6) ?
C24 C19 N1 N1 . . . 1 0.0(5) ?
N1 C19 N1 C18 1 . . . 0E1(10) ?
C20 C19 N1 C18 . . . . 177.9(6) ?
C24 C19 N1 C18 . . . . -2.9(8) ?
O2 C6 N2 C8 1 . . . -162.8(6) ?
O2 C6 N2 C8 . . . . -162.8(6) ?
C5 C6 N2 C8 . . . . 16.9(8) ?
O2 C6 N2 C15 1 . . . 10.9(9) ?
O2 C6 N2 C15 . . . . 10.9(9) ?
C5 C6 N2 C15 . . . . -169.4(5) ?
C9 C8 N2 C6 . . . . 112.1(6) ?
C7 C8 N2 C6 . . . . -119.0(7) ?
C9 C8 N2 C15 . . . . -61.8(7) ?
C7 C8 N2 C15 . . . . 67.2(7) ?
C17 C15 N2 C6 . . . . -83.9(6) ?
C32 C15 N2 C6 . . . . 48.9(7) ?
C17 C15 N2 C8 . . . . 90.3(6) ?
C32 C15 N2 C8 . . . . -137.0(5) ?
C1 C2 N3 C3 . . . . -56.3(11) ?
C1 C2 N3 C5 . . . . 179.0(8) ?
C4 C3 N3 C2 . . . . 56.6(10) ?
C4 C3 N3 C5 . . . . -179.1(7) ?
C6 C5 N3 C2 . . . . -177.6(7) ?
C6 C5 N3 C3 . . . . 59.4(7) ?
N1 C18 O1 C26 1 . . . 0.0(9) ?
N1 C18 O1 C26 . . . . 0.0(9) ?
C17 C18 O1 C26 . . . . 176.9(6) ?
N2 C6 O2 O2 . . . 1 0.0(5) ?
C5 C6 O2 O2 . . . 1 0.0(5) ?
C2 C1 O3 C4 . . . . -57.8(13) ?
C3 C4 O3 C1 . . . . 58.1(12) ?
