#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:43:06 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287296 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/00/1570022.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_1570022
loop_
_publ_author_name
'Ren, Jing'
'Xu, Junhua'
'Kong, Xiangxiang'
'Li, Jinlong'
'Li, Kaizhi'
_publ_section_title
;
 Coordinating activation strategy enables 1,2-alkylamidation of alkynes.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              11466
_journal_page_last               11473
_journal_paper_doi               10.1039/d3sc03786j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C24 H18 Cu N4 O2'
_chemical_formula_sum            'C24 H18 Cu N4 O2'
_chemical_formula_weight         457.96
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-09-14 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.967(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.225(2)
_cell_length_b                   18.985(4)
_cell_length_c                   10.7936(18)
_cell_measurement_reflns_used    9475
_cell_measurement_temperature    286(2)
_cell_measurement_theta_max      27.527
_cell_measurement_theta_min      2.324
_cell_volume                     2024.2(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      286.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0547
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            44281
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.603
_diffrn_reflns_theta_min         2.145
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1184 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.8428.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0379P)²+0.9424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4038
_reflns_number_total             4675
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03786j2.cif
_cod_data_source_block           mo_lcm_lkz_2138_200k_0ma_a
_cod_depositor_comments          'Adding full bibliography for 1570022.cif.'
_cod_original_cell_volume        2024.2(6)
_cod_database_code               1570022
_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_max   0.917
_shelx_estimated_absorpt_t_min   0.761
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24)
;
_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
Cu1 Cu 0.56191(2) 0.65589(2) 0.29261(2) 0.02867(8) Uani 1 1 d . . . . .
O1 O 0.61460(15) 0.85192(6) 0.43766(14) 0.0412(3) Uani 1 1 d . . . . .
O2 O 0.48297(16) 0.45548(7) 0.18134(15) 0.0447(3) Uani 1 1 d . . . . .
N1 N 0.39918(15) 0.71677(7) 0.27527(14) 0.0292(3) Uani 1 1 d . . . . .
N2 N 0.65638(15) 0.73817(7) 0.37750(14) 0.0307(3) Uani 1 1 d . . . . .
N3 N 0.47637(15) 0.56468(7) 0.27667(15) 0.0320(3) Uani 1 1 d . . . . .
N4 N 0.69652(15) 0.60513(7) 0.21699(14) 0.0295(3) Uani 1 1 d . . . . .
C1 C 0.27020(19) 0.70272(10) 0.21473(18) 0.0346(4) Uani 1 1 d . . . . .
H1 H 0.2481 0.6584 0.1789 0.042 Uiso 1 1 calc R U . . .
C2 C 0.1689(2) 0.75250(11) 0.2040(2) 0.0390(4) Uani 1 1 d . . . . .
H2 H 0.0798 0.7416 0.1617 0.047 Uiso 1 1 calc R U . . .
C3 C 0.2015(2) 0.81844(11) 0.25694(19) 0.0392(4) Uani 1 1 d . . . . .
H3 H 0.1350 0.8526 0.2510 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3349(2) 0.83279(10) 0.31885(18) 0.0361(4) Uani 1 1 d . . . . .
H4 H 0.3592 0.8767 0.3558 0.043 Uiso 1 1 calc R U . . .
C5 C 0.43160(19) 0.78125(9) 0.32537(16) 0.0304(4) Uani 1 1 d . . . . .
C6 C 0.57954(19) 0.79432(9) 0.38600(17) 0.0310(4) Uani 1 1 d . . . . .
C7 C 0.79802(18) 0.74047(9) 0.43134(16) 0.0295(3) Uani 1 1 d . . . . .
C8 C 0.86128(19) 0.68172(9) 0.49719(17) 0.0321(4) Uani 1 1 d . . . . .
H8 H 0.8096 0.6430 0.5079 0.039 Uiso 1 1 calc R U . . .
C9 C 1.0005(2) 0.68020(11) 0.5471(2) 0.0395(4) Uani 1 1 d . . . . .
H9 H 1.0417 0.6404 0.5904 0.047 Uiso 1 1 calc R U . . .
C10 C 1.0784(2) 0.73794(12) 0.5325(2) 0.0443(5) Uani 1 1 d . . . . .
H10 H 1.1718 0.7371 0.5662 0.053 Uiso 1 1 calc R U . . .
C11 C 1.0160(2) 0.79665(11) 0.4678(2) 0.0422(5) Uani 1 1 d . . . . .
H11 H 1.0678 0.8357 0.4591 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8778(2) 0.79802(10) 0.41586(18) 0.0355(4) Uani 1 1 d . . . . .
H12 H 0.8375 0.8374 0.3704 0.043 Uiso 1 1 calc R U . . .
C13 C 0.52450(19) 0.51591(9) 0.20982(17) 0.0326(4) Uani 1 1 d . . . . .
C14 C 0.65062(18) 0.54059(9) 0.17512(16) 0.0298(4) Uani 1 1 d . . . . .
C15 C 0.81194(19) 0.62798(10) 0.19485(18) 0.0338(4) Uani 1 1 d . . . . .
H15 H 0.8426 0.6729 0.2224 0.041 Uiso 1 1 calc R U . . .
C16 C 0.8876(2) 0.58730(11) 0.13238(19) 0.0386(4) Uani 1 1 d . . . . .
H16 H 0.9683 0.6042 0.1192 0.046 Uiso 1 1 calc R U . . .
C17 C 0.8406(2) 0.52123(10) 0.0903(2) 0.0418(5) Uani 1 1 d . . . . .
H17 H 0.8898 0.4926 0.0488 0.050 Uiso 1 1 calc R U . . .
C18 C 0.7197(2) 0.49793(10) 0.11013(19) 0.0382(4) Uani 1 1 d . . . . .
H18 H 0.6852 0.4540 0.0801 0.046 Uiso 1 1 calc R U . . .
C19 C 0.37476(18) 0.54836(9) 0.33951(18) 0.0318(4) Uani 1 1 d . . . . .
C20 C 0.3891(2) 0.57527(10) 0.46207(19) 0.0381(4) Uani 1 1 d . . . . .
H20 H 0.4646 0.6024 0.4998 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2931(2) 0.56251(12) 0.5287(2) 0.0466(5) Uani 1 1 d . . . . .
H21 H 0.3036 0.5815 0.6101 0.056 Uiso 1 1 calc R U . . .
C22 C 0.1818(2) 0.52156(12) 0.4746(3) 0.0518(6) Uani 1 1 d . . . . .
H22 H 0.1180 0.5119 0.5200 0.062 Uiso 1 1 calc R U . . .
C23 C 0.1657(2) 0.49492(12) 0.3527(2) 0.0494(5) Uani 1 1 d . . . . .
H23 H 0.0899 0.4678 0.3158 0.059 Uiso 1 1 calc R U . . .
C24 C 0.2608(2) 0.50804(10) 0.2845(2) 0.0402(4) Uani 1 1 d . . . . .
H24 H 0.2486 0.4900 0.2022 0.048 Uiso 1 1 calc R U . . .
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'
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
N1 Cu1 N4 151.48(6) . . ?
N2 Cu1 N1 83.06(6) . . ?
N2 Cu1 N4 105.52(6) . . ?
N3 Cu1 N1 99.43(6) . . ?
N3 Cu1 N2 157.76(7) . . ?
N3 Cu1 N4 82.88(6) . . ?
C1 N1 Cu1 128.54(12) . . ?
C1 N1 C5 119.15(15) . . ?
C5 N1 Cu1 112.13(12) . . ?
C6 N2 Cu1 116.34(12) . . ?
C6 N2 C7 120.19(15) . . ?
C7 N2 Cu1 123.46(11) . . ?
C13 N3 Cu1 116.52(12) . . ?
C13 N3 C19 121.55(15) . . ?
C19 N3 Cu1 121.78(12) . . ?
C14 N4 Cu1 110.80(12) . . ?
C15 N4 Cu1 130.09(12) . . ?
C15 N4 C14 118.86(16) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.75(18) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.23(19) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.81(18) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.32(18) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.72(18) . . ?
N1 C5 C6 116.14(15) . . ?
C4 C5 C6 122.12(16) . . ?
O1 C6 N2 128.77(18) . . ?
O1 C6 C5 118.89(16) . . ?
N2 C6 C5 112.32(15) . . ?
C8 C7 N2 118.51(15) . . ?
C8 C7 C12 118.62(17) . . ?
C12 C7 N2 122.80(16) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.75(18) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.10(19) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.75(18) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.31(18) . . ?
C11 C12 H12 119.8 . . ?
O2 C13 N3 128.64(18) . . ?
O2 C13 C14 119.24(17) . . ?
N3 C13 C14 112.02(15) . . ?
N4 C14 C13 116.45(15) . . ?
N4 C14 C18 121.65(17) . . ?
C18 C14 C13 121.80(16) . . ?
N4 C15 H15 118.8 . . ?
N4 C15 C16 122.44(17) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.47(19) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.38(18) . . ?
C18 C17 H17 120.3 . . ?
C14 C18 C17 119.16(18) . . ?
C14 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 N3 117.79(16) . . ?
C20 C19 C24 118.61(18) . . ?
C24 C19 N3 123.59(18) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.18(19) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(2) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
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
Cu1 N1 1.9947(15) . ?
Cu1 N2 1.9380(15) . ?
Cu1 N3 1.9275(15) . ?
Cu1 N4 2.0172(15) . ?
O1 C6 1.238(2) . ?
O2 C13 1.234(2) . ?
N1 C1 1.339(2) . ?
N1 C5 1.345(2) . ?
N2 C6 1.341(2) . ?
N2 C7 1.415(2) . ?
N3 C13 1.343(2) . ?
N3 C19 1.414(2) . ?
N4 C14 1.348(2) . ?
N4 C15 1.336(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(2) . ?
C5 C6 1.505(3) . ?
C7 C8 1.389(2) . ?
C7 C12 1.399(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.507(3) . ?
C14 C18 1.379(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(3) . ?
C19 C24 1.393(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(3) . ?
C24 H24 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 N1 C1 C2 -175.78(14) . . . . ?
Cu1 N1 C5 C4 177.25(14) . . . . ?
Cu1 N1 C5 C6 -1.38(19) . . . . ?
Cu1 N2 C6 O1 178.14(16) . . . . ?
Cu1 N2 C6 C5 -0.27(19) . . . . ?
Cu1 N2 C7 C8 -40.3(2) . . . . ?
Cu1 N2 C7 C12 136.55(15) . . . . ?
Cu1 N3 C13 O2 -176.21(16) . . . . ?
Cu1 N3 C13 C14 7.7(2) . . . . ?
Cu1 N3 C19 C20 -37.8(2) . . . . ?
Cu1 N3 C19 C24 141.08(15) . . . . ?
Cu1 N4 C14 C13 -8.82(18) . . . . ?
Cu1 N4 C14 C18 174.65(14) . . . . ?
Cu1 N4 C15 C16 -174.77(14) . . . . ?
O2 C13 C14 N4 -175.26(17) . . . . ?
O2 C13 C14 C18 1.3(3) . . . . ?
N1 C1 C2 C3 0.1(3) . . . . ?
N1 C5 C6 O1 -177.46(16) . . . . ?
N1 C5 C6 N2 1.1(2) . . . . ?
N2 C7 C8 C9 177.29(17) . . . . ?
N2 C7 C12 C11 -178.34(17) . . . . ?
N3 C13 C14 N4 1.3(2) . . . . ?
N3 C13 C14 C18 177.78(17) . . . . ?
N3 C19 C20 C21 179.04(18) . . . . ?
N3 C19 C24 C23 -179.62(18) . . . . ?
N4 C14 C18 C17 1.6(3) . . . . ?
N4 C15 C16 C17 0.9(3) . . . . ?
C1 N1 C5 C4 1.7(3) . . . . ?
C1 N1 C5 C6 -176.97(15) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 N1 -1.4(3) . . . . ?
C3 C4 C5 C6 177.15(17) . . . . ?
C4 C5 C6 O1 3.9(3) . . . . ?
C4 C5 C6 N2 -177.50(17) . . . . ?
C5 N1 C1 C2 -1.0(3) . . . . ?
C6 N2 C7 C8 138.23(17) . . . . ?
C6 N2 C7 C12 -44.9(2) . . . . ?
C7 N2 C6 O1 -0.5(3) . . . . ?
C7 N2 C6 C5 -178.92(15) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C8 C7 C12 C11 -1.5(3) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C10 C11 C12 C7 1.8(3) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C13 N3 C19 C20 137.70(18) . . . . ?
C13 N3 C19 C24 -43.4(3) . . . . ?
C13 C14 C18 C17 -174.71(18) . . . . ?
C14 N4 C15 C16 -1.2(3) . . . . ?
C15 N4 C14 C13 176.42(16) . . . . ?
C15 N4 C14 C18 -0.1(3) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C17 C18 C14 -1.9(3) . . . . ?
C19 N3 C13 O2 8.1(3) . . . . ?
C19 N3 C13 C14 -168.02(16) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C20 C19 C24 C23 -0.8(3) . . . . ?
C20 C21 C22 C23 -1.5(3) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C22 C23 C24 C19 0.3(3) . . . . ?
C24 C19 C20 C21 0.1(3) . . . . ?
