#------------------------------------------------------------------------------
#$Date: 2021-08-17 02:03:05 +0300 (Tue, 17 Aug 2021) $
#$Revision: 268095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/80/7708049.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_7708049
loop_
_publ_author_name
'Das, Debasis'
'Mukherjee, Somali'
'Hansda, Sili'
'Nandi, Sudeshna'
'Acharya, Krishnendu'
'Chakraborty, Tonmoy'
'Samanta, Debabrata'
_publ_section_title
;
 Azide-mediated unusual in situ transformation of Mannich base to
 Schiff-Mannich base and isolation of their Cu(II) complexes: crystal
 structure, theoretical inspection and anticancer activities
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT01740C
_journal_year                    2021
_chemical_formula_moiety         'C38 H36 Br4 Cu2 N4 O8'
_chemical_formula_sum            'C38 H36 Br4 Cu2 N4 O8'
_chemical_formula_weight         1123.41
_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_date             2019-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2021-04-22 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.693(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5880(13)
_cell_length_b                   18.991(3)
_cell_length_c                   21.486(3)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.759
_cell_measurement_theta_min      1.909
_cell_volume                     3885.6(10)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1873
_diffrn_reflns_av_unetI/netI     0.1233
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17858
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        22.759
_diffrn_reflns_theta_max         22.759
_diffrn_reflns_theta_min         1.909
_exptl_absorpt_coefficient_mu    5.266
_exptl_absorpt_correction_T_max  0.409
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0724 after correction.
The Ratio of minimum to maximum transmission is 0.6075.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   0.409
_exptl_transmission_factor_min   0.239
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0569
_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)+(0.0589P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1368
_reflns_number_total             2643
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01740c2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7708049
_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_max   0.409
_shelx_estimated_absorpt_t_min   0.239
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C12(H12), C10(H10), C15(H15)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_shelx_shelxl_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
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
Cu1 Cu 0.20578(13) 0.72414(7) 0.37348(6) 0.0504(5) Uani 1 1 d . . . . .
Br1 Br 0.81106(13) 0.49429(7) 0.47729(7) 0.0742(5) Uani 1 1 d . . . . .
Br2 Br 0.49379(16) 0.84989(9) 0.09936(7) 0.0973(6) Uani 1 1 d . . . . .
O1 O 0.3007(7) 0.6806(3) 0.4471(3) 0.0512(19) Uani 1 1 d . . . . .
O2 O 0.1477(7) 0.7927(4) 0.3098(3) 0.058(2) Uani 1 1 d . . . . .
O4 O 0.4936(8) 0.8542(4) 0.6398(4) 0.069(2) Uani 1 1 d . . . . .
N2 N 0.4211(8) 0.7315(4) 0.5688(4) 0.045(2) Uani 1 1 d . . . . .
H2 H 0.384063 0.747040 0.526633 0.055 Uiso 1 1 calc R . . . .
N1 N 0.3054(9) 0.6657(4) 0.3183(4) 0.046(2) Uani 1 1 d . . . . .
C3 C 0.5808(10) 0.5647(6) 0.4070(5) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.614233 0.544193 0.372359 0.057 Uiso 1 1 calc R . . . .
C9 C 0.2843(11) 0.7511(6) 0.2309(5) 0.049(3) Uani 1 1 d . . . . .
C2 C 0.4639(11) 0.6084(6) 0.3987(5) 0.043(3) Uani 1 1 d . . . . .
C6 C 0.4811(11) 0.6232(6) 0.5112(5) 0.048(3) Uani 1 1 d . . . . .
C8 C 0.2588(12) 0.6756(5) 0.2513(5) 0.056(3) Uani 1 1 d . . . . .
H8A H 0.159461 0.664791 0.243083 0.068 Uiso 1 1 calc R . . . .
H8B H 0.309288 0.643302 0.227065 0.068 Uiso 1 1 calc R . . . .
C14 C 0.2231(12) 0.8054(6) 0.2626(5) 0.050(3) Uani 1 1 d . . . . .
C4 C 0.6474(10) 0.5514(5) 0.4659(6) 0.046(3) Uani 1 1 d . . . . .
C1 C 0.4127(11) 0.6384(5) 0.4513(5) 0.043(3) Uani 1 1 d . . . . .
C5 C 0.5988(11) 0.5808(5) 0.5171(5) 0.053(3) Uani 1 1 d . . . . .
H5 H 0.645819 0.572091 0.556650 0.063 Uiso 1 1 calc R . . . .
C11 C 0.3825(11) 0.8353(8) 0.1655(5) 0.058(3) Uani 1 1 d . . . . .
C16 C 0.4192(11) 0.6527(5) 0.5662(5) 0.051(3) Uani 1 1 d . . . . .
H16A H 0.470720 0.634362 0.604267 0.062 Uiso 1 1 calc R . . . .
H16B H 0.322790 0.636618 0.564746 0.062 Uiso 1 1 calc R . . . .
C13 C 0.2426(12) 0.8756(6) 0.2435(5) 0.055(3) Uani 1 1 d . . . . .
C7 C 0.4010(11) 0.6202(6) 0.3361(5) 0.053(3) Uani 1 1 d . . . . .
H7 H 0.432225 0.592148 0.305026 0.064 Uiso 1 1 calc R . . . .
C12 C 0.3226(13) 0.8886(7) 0.1948(6) 0.065(3) Uani 1 1 d . . . . .
H12 H 0.335145 0.934709 0.182071 0.078 Uiso 1 1 calc R . . . .
C10 C 0.3632(11) 0.7666(7) 0.1840(5) 0.057(3) Uani 1 1 d . . . . .
H10 H 0.404910 0.730216 0.163845 0.068 Uiso 1 1 calc R . . . .
O3 O 0.1965(11) 0.9945(5) 0.2620(5) 0.109(4) Uani 1 1 d . . . . .
C17 C 0.5634(11) 0.7599(6) 0.5793(6) 0.071(4) Uani 1 1 d . . . . .
H17A H 0.614062 0.746892 0.544523 0.085 Uiso 1 1 calc R . . . .
H17B H 0.612000 0.739414 0.617134 0.085 Uiso 1 1 calc R . . . .
C19 C 0.4781(14) 0.9277(6) 0.6491(6) 0.084(4) Uani 1 1 d . . . . .
H19A H 0.421747 0.947549 0.613537 0.127 Uiso 1 1 calc GR . . . .
H19B H 0.568861 0.949627 0.653883 0.127 Uiso 1 1 calc GR . . . .
H19C H 0.433074 0.935466 0.686129 0.127 Uiso 1 1 calc GR . . . .
C18 C 0.5629(13) 0.8372(7) 0.5855(6) 0.072(4) Uani 1 1 d . . . . .
H18A H 0.658411 0.855012 0.590730 0.087 Uiso 1 1 calc R . . . .
H18B H 0.513221 0.858403 0.548257 0.087 Uiso 1 1 calc R . . . .
C15 C 0.1859(15) 0.9332(8) 0.2742(6) 0.088(4) Uani 1 1 d . . . . .
H15 H 0.135202 0.922357 0.307318 0.106 Uiso 1 1 calc R . . . .
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'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O2 161.6(3) . . ?
O1 Cu1 O4 97.2(3) . 7_566 ?
O1 Cu1 N2 86.3(3) . 7_566 ?
O1 Cu1 N1 92.1(3) . . ?
O2 Cu1 O4 100.0(3) . 7_566 ?
O2 Cu1 N2 90.5(3) . 7_566 ?
O2 Cu1 N1 94.3(3) . . ?
N2 Cu1 O4 78.7(3) 7_566 7_566 ?
N1 Cu1 O4 90.9(3) . 7_566 ?
N1 Cu1 N2 169.1(3) . 7_566 ?
C1 O1 Cu1 128.0(6) . . ?
C14 O2 Cu1 121.7(6) . . ?
C19 O4 Cu1 121.8(7) . 7_566 ?
C19 O4 C18 113.5(10) . . ?
C18 O4 Cu1 101.5(6) . 7_566 ?
Cu1 N2 H2 105.3 7_566 . ?
C16 N2 Cu1 115.7(7) . 7_566 ?
C16 N2 H2 105.3 . . ?
C17 N2 Cu1 111.8(7) . 7_566 ?
C17 N2 H2 105.3 . . ?
C17 N2 C16 112.5(8) . . ?
C8 N1 Cu1 114.1(7) . . ?
C7 N1 Cu1 125.8(7) . . ?
C7 N1 C8 120.1(9) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.7(10) . . ?
C14 C9 C8 117.5(11) . . ?
C10 C9 C8 122.5(11) . . ?
C10 C9 C14 120.0(11) . . ?
C3 C2 C1 119.4(9) . . ?
C3 C2 C7 117.5(11) . . ?
C1 C2 C7 123.1(10) . . ?
C1 C6 C16 117.5(9) . . ?
C5 C6 C1 119.5(10) . . ?
C5 C6 C16 122.9(9) . . ?
N1 C8 C9 111.1(8) . . ?
N1 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
O2 C14 C9 122.0(10) . . ?
O2 C14 C13 119.6(11) . . ?
C9 C14 C13 118.4(11) . . ?
C3 C4 Br1 120.8(9) . . ?
C5 C4 Br1 119.0(8) . . ?
C5 C4 C3 120.2(9) . . ?
O1 C1 C2 122.9(9) . . ?
O1 C1 C6 118.1(10) . . ?
C6 C1 C2 119.0(9) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(10) . . ?
C4 C5 H5 119.4 . . ?
C12 C11 Br2 123.1(10) . . ?
C12 C11 C10 119.6(11) . . ?
C10 C11 Br2 117.3(11) . . ?
N2 C16 H16A 108.8 . . ?
N2 C16 H16B 108.8 . . ?
C6 C16 N2 113.6(9) . . ?
C6 C16 H16A 108.8 . . ?
C6 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C14 C13 C15 121.4(13) . . ?
C12 C13 C14 119.3(12) . . ?
C12 C13 C15 119.3(12) . . ?
N1 C7 C2 126.5(11) . . ?
N1 C7 H7 116.8 . . ?
C2 C7 H7 116.8 . . ?
C11 C12 C13 121.2(12) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C9 C10 C11 121.4(11) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
N2 C17 H17A 109.3 . . ?
N2 C17 H17B 109.3 . . ?
N2 C17 C18 111.7(10) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C18 C17 107.5(11) . . ?
O4 C18 H18A 110.2 . . ?
O4 C18 H18B 110.2 . . ?
C17 C18 H18A 110.2 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C13 C15 H15 116.6 . . ?
O3 C15 C13 126.8(15) . . ?
O3 C15 H15 116.6 . . ?
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
Cu1 O1 1.918(7) . ?
Cu1 O2 1.924(7) . ?
Cu1 O4 2.413(8) 7_566 ?
Cu1 N2 2.019(8) 7_566 ?
Cu1 N1 1.952(8) . ?
Br1 C4 1.900(9) . ?
Br2 C11 1.895(11) . ?
O1 C1 1.335(11) . ?
O2 C14 1.334(13) . ?
O4 C19 1.421(12) . ?
O4 C18 1.444(14) . ?
N2 H2 0.9800 . ?
N2 C16 1.499(12) . ?
N2 C17 1.459(12) . ?
N1 C8 1.469(12) . ?
N1 C7 1.285(12) . ?
C3 H3 0.9300 . ?
C3 C2 1.389(13) . ?
C3 C4 1.371(13) . ?
C9 C8 1.527(14) . ?
C9 C14 1.402(15) . ?
C9 C10 1.362(14) . ?
C2 C1 1.405(14) . ?
C2 C7 1.426(14) . ?
C6 C1 1.404(13) . ?
C6 C5 1.381(13) . ?
C6 C16 1.491(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C14 C13 1.413(15) . ?
C4 C5 1.363(14) . ?
C5 H5 0.9300 . ?
C11 C12 1.354(16) . ?
C11 C10 1.382(15) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C13 C12 1.389(16) . ?
C13 C15 1.419(16) . ?
C7 H7 0.9300 . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
O3 C15 1.201(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.474(16) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C15 H15 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
Cu1 O1 C1 C2 -12.4(14) . . . . ?
Cu1 O1 C1 C6 168.1(7) . . . . ?
Cu1 O2 C14 C9 42.2(12) . . . . ?
Cu1 O2 C14 C13 -137.9(8) . . . . ?
Cu1 O4 C18 C17 -43.8(10) 7_566 . . . ?
Cu1 N2 C16 C6 163.8(6) 7_566 . . . ?
Cu1 N2 C17 C18 -44.5(12) 7_566 . . . ?
Cu1 N1 C8 C9 62.0(10) . . . . ?
Cu1 N1 C7 C2 -7.1(15) . . . . ?
Br1 C4 C5 C6 179.4(8) . . . . ?
Br2 C11 C12 C13 -179.5(8) . . . . ?
Br2 C11 C10 C9 -179.7(8) . . . . ?
O2 C14 C13 C12 179.3(9) . . . . ?
O2 C14 C13 C15 1.3(16) . . . . ?
N2 C17 C18 O4 62.1(13) . . . . ?
C3 C2 C1 O1 -179.7(9) . . . . ?
C3 C2 C1 C6 -0.2(15) . . . . ?
C3 C2 C7 N1 -170.0(10) . . . . ?
C3 C4 C5 C6 1.1(16) . . . . ?
C9 C14 C13 C12 -0.8(15) . . . . ?
C9 C14 C13 C15 -178.8(10) . . . . ?
C2 C3 C4 Br1 -177.8(7) . . . . ?
C2 C3 C4 C5 0.4(16) . . . . ?
C8 N1 C7 C2 175.1(10) . . . . ?
C8 C9 C14 O2 1.4(14) . . . . ?
C8 C9 C14 C13 -178.5(9) . . . . ?
C8 C9 C10 C11 178.8(9) . . . . ?
C14 C9 C8 N1 -56.9(12) . . . . ?
C14 C9 C10 C11 -1.4(15) . . . . ?
C14 C13 C12 C11 -0.3(17) . . . . ?
C14 C13 C15 O3 179.7(13) . . . . ?
C4 C3 C2 C1 -0.9(15) . . . . ?
C4 C3 C2 C7 179.5(10) . . . . ?
C1 C2 C7 N1 10.4(17) . . . . ?
C1 C6 C5 C4 -2.2(16) . . . . ?
C1 C6 C16 N2 -64.3(12) . . . . ?
C5 C6 C1 O1 -178.8(9) . . . . ?
C5 C6 C1 C2 1.7(15) . . . . ?
C5 C6 C16 N2 117.5(11) . . . . ?
C16 N2 C17 C18 -176.7(10) . . . . ?
C16 C6 C1 O1 2.9(14) . . . . ?
C16 C6 C1 C2 -176.6(9) . . . . ?
C16 C6 C5 C4 176.0(10) . . . . ?
C7 N1 C8 C9 -120.0(10) . . . . ?
C7 C2 C1 O1 0.0(16) . . . . ?
C7 C2 C1 C6 179.5(10) . . . . ?
C12 C11 C10 C9 0.3(16) . . . . ?
C12 C13 C15 O3 2(2) . . . . ?
C10 C9 C8 N1 123.0(11) . . . . ?
C10 C9 C14 O2 -178.5(9) . . . . ?
C10 C9 C14 C13 1.6(15) . . . . ?
C10 C11 C12 C13 0.5(17) . . . . ?
C17 N2 C16 C6 -66.0(11) . . . . ?
C19 O4 C18 C17 -176.3(10) . . . . ?
C15 C13 C12 C11 177.8(11) . . . . ?
