#------------------------------------------------------------------------------
#$Date: 2023-09-19 04:47:56 +0300 (Tue, 19 Sep 2023) $
#$Revision: 286397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/98/1569898.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_1569898
loop_
_publ_author_name
'Guan, Lei'
'Wang, Ying'
'Jin, Hongzhe'
'Yin, Pengpeng'
_publ_section_title
;
 A new route for the syntheses of coordination polymers using magnetic
 influence: syntheses, crystal structures and fluorescence properties.
;
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252523007650
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'C24 H18 Cu N4 O7'
_chemical_formula_sum            'C24 H18 Cu N4 O7'
_chemical_formula_weight         537.96
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-18
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.371(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2074(4)
_cell_length_b                   16.8579(7)
_cell_length_c                   18.3599(7)
_cell_measurement_reflns_used    7226
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.26
_cell_volume                     2194.31(17)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_number            5029
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.255
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_correction_T_min  0.676594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0959 before and 0.0602 after correction.
 
For component 2:
 wR2(int) was 0.1292 before and 0.0614 after correction.
 The Ratio of minimum to maximum transmission is 0.91.

Final HKLF 4 output contains 37521 reflections, Rint = 0.0700
 (18065 with I > 3sig(I), Rint = 0.0528)
;
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5029
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0294P)²+3.8358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3908
_reflns_number_total             5029
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ed5029.cif
_cod_data_source_block           compound_5
_cod_database_code               1569898
_shelx_shelxl_version_number     2018/3
_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   0.902
_shelx_estimated_absorpt_t_min   0.884
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Cu1-H7A \\sim Cu1-H7B
 with sigma of 0.02
3.a Free rotating group:
 O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C6(H6), C9(H9), C10(H10), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
;
_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 0.31864(6) 0.13366(2) 0.56014(2) 0.01895(11) Uani 1 1 d D . . . .
O1 O 0.1531(4) 0.80474(12) 0.59486(12) 0.0314(6) Uani 1 1 d . . . . .
H1 H 0.162990 0.849279 0.575413 0.047 Uiso 1 1 calc R U . . .
O2 O 0.2185(4) 0.90228(12) 0.49903(12) 0.0300(5) Uani 1 1 d . . . . .
O3 O 0.3640(3) 0.86371(11) 0.40781(11) 0.0235(5) Uani 1 1 d . . . . .
O4 O 0.4051(4) 0.23068(12) 0.26640(12) 0.0337(6) Uani 1 1 d . . . . .
H4 H 0.407268 0.189769 0.292663 0.051 Uiso 1 1 calc R U . . .
O5 O 0.3408(4) 0.14754(11) 0.37808(11) 0.0274(5) Uani 1 1 d . . . . .
O6 O 0.2953(3) 0.21160(11) 0.48056(10) 0.0225(5) Uani 1 1 d . . . . .
O7 O 0.2913(5) 0.05100(12) 0.48581(12) 0.0422(7) Uani 1 1 d G . . . .
H7A H 0.296116 -0.000139 0.492279 0.063 Uiso 1 1 d DG U . . .
H7B H 0.314579 0.057859 0.441350 0.063 Uiso 1 1 d DG U . . .
N1 N 0.2867(4) 0.05079(13) 0.63624(13) 0.0202(5) Uani 1 1 d . . . . .
N2 N 0.2011(4) -0.27376(13) 0.87150(13) 0.0203(5) Uani 1 1 d . . . . .
N3 N 0.2905(4) 0.49503(14) 0.43245(14) 0.0271(6) Uani 1 1 d . . . . .
N4 N 0.3065(4) 0.56390(14) 0.40765(14) 0.0248(6) Uani 1 1 d . . . . .
C1 C 0.2108(5) 0.60767(17) 0.52548(17) 0.0249(7) Uani 1 1 d . . . . .
H1A H 0.196063 0.554220 0.539814 0.030 Uiso 1 1 calc R U . . .
C2 C 0.1742(5) 0.66830(17) 0.57055(17) 0.0263(7) Uani 1 1 d . . . . .
H2 H 0.135024 0.656829 0.616137 0.032 Uiso 1 1 calc R U . . .
C3 C 0.1945(5) 0.74732(16) 0.54935(16) 0.0219(6) Uani 1 1 d . . . . .
C4 C 0.2556(4) 0.76464(16) 0.48269(15) 0.0187(6) Uani 1 1 d . . . . .
C5 C 0.2825(5) 0.84879(16) 0.46076(16) 0.0206(6) Uani 1 1 d . . . . .
C6 C 0.2918(5) 0.70206(16) 0.43742(16) 0.0202(6) Uani 1 1 d . . . . .
H6 H 0.331733 0.713038 0.391895 0.024 Uiso 1 1 calc R U . . .
C7 C 0.2699(5) 0.62406(16) 0.45825(16) 0.0211(6) Uani 1 1 d . . . . .
C8 C 0.3221(5) 0.43178(16) 0.38594(16) 0.0223(6) Uani 1 1 d . . . . .
C9 C 0.3695(5) 0.43772(17) 0.31509(17) 0.0275(7) Uani 1 1 d . . . . .
H9 H 0.384122 0.488378 0.294180 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3946(5) 0.37009(18) 0.27617(17) 0.0286(7) Uani 1 1 d . . . . .
H10 H 0.423984 0.374395 0.227919 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3773(5) 0.29488(16) 0.30674(16) 0.0225(6) Uani 1 1 d . . . . .
C12 C 0.3342(4) 0.28837(16) 0.37813(15) 0.0191(6) Uani 1 1 d . . . . .
C13 C 0.3081(5) 0.35729(16) 0.41634(16) 0.0208(6) Uani 1 1 d . . . . .
H13 H 0.279798 0.353271 0.464779 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3229(4) 0.20963(16) 0.41438(16) 0.0194(6) Uani 1 1 d . . . . .
C15 C 0.4322(5) 0.02308(17) 0.68509(16) 0.0233(6) Uani 1 1 d . . . . .
H15 H 0.553167 0.045958 0.686159 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4145(5) -0.03747(17) 0.73418(17) 0.0247(7) Uani 1 1 d . . . . .
H16 H 0.520554 -0.054474 0.769157 0.030 Uiso 1 1 calc R U . . .
C17 C 0.2387(5) -0.07336(16) 0.73176(15) 0.0194(6) Uani 1 1 d . . . . .
C18 C 0.0875(5) -0.04497(16) 0.68016(15) 0.0210(6) Uani 1 1 d . . . . .
H18 H -0.034229 -0.067804 0.676717 0.025 Uiso 1 1 calc R U . . .
C19 C 0.1170(5) 0.01695(16) 0.63391(16) 0.0208(6) Uani 1 1 d . . . . .
H19 H 0.012951 0.036251 0.599167 0.025 Uiso 1 1 calc R U . . .
C20 C 0.2181(4) -0.14158(16) 0.78110(15) 0.0200(6) Uani 1 1 d . . . . .
C21 C 0.3230(5) -0.14507(17) 0.85224(16) 0.0242(6) Uani 1 1 d . . . . .
H21 H 0.402704 -0.102161 0.871255 0.029 Uiso 1 1 calc R U . . .
C22 C 0.3106(5) -0.21167(17) 0.89526(16) 0.0226(6) Uani 1 1 d . . . . .
H22 H 0.383211 -0.213282 0.943853 0.027 Uiso 1 1 calc R U . . .
C23 C 0.0956(5) -0.26939(17) 0.80348(16) 0.0248(7) Uani 1 1 d . . . . .
H23 H 0.014651 -0.312526 0.786256 0.030 Uiso 1 1 calc R U . . .
C24 C 0.0996(5) -0.20466(17) 0.75735(16) 0.0238(7) Uani 1 1 d . . . . .
H24 H 0.021693 -0.203559 0.709762 0.029 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
O6 Cu1 O3 97.40(9) . 3_666 ?
O6 Cu1 N1 168.57(11) . . ?
O6 Cu1 N2 86.49(8) . 2_556 ?
O7 Cu1 O3 99.65(11) . 3_666 ?
O7 Cu1 O6 88.43(8) . . ?
O7 Cu1 N1 88.86(9) . . ?
O7 Cu1 N2 169.39(12) . 2_556 ?
N1 Cu1 O3 94.00(9) . 3_666 ?
N1 Cu1 N2 94.30(9) . 2_556 ?
N2 Cu1 O3 90.24(9) 2_556 3_666 ?
C3 O1 H1 109.5 . . ?
C5 O3 Cu1 113.4(2) . 3_666 ?
C11 O4 H4 109.5 . . ?
C14 O6 Cu1 133.95(18) . . ?
Cu1 O7 H7A 128.4 . . ?
Cu1 O7 H7B 123.6 . . ?
H7A O7 H7B 104.5 . . ?
C15 N1 Cu1 122.2(2) . . ?
C15 N1 C19 118.3(2) . . ?
C19 N1 Cu1 119.2(2) . . ?
C22 N2 Cu1 120.3(2) . 2_546 ?
C22 N2 C23 117.6(2) . . ?
C23 N2 Cu1 121.9(2) . 2_546 ?
N4 N3 C8 116.3(2) . . ?
N3 N4 C7 112.2(2) . . ?
C2 C1 H1A 119.8 . . ?
C2 C1 C7 120.4(3) . . ?
C7 C1 H1A 119.8 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
O1 C3 C2 117.7(2) . . ?
O1 C3 C4 122.1(2) . . ?
C2 C3 C4 120.3(3) . . ?
C3 C4 C5 120.5(2) . . ?
C6 C4 C3 118.9(2) . . ?
C6 C4 C5 120.6(2) . . ?
O2 C5 C4 116.3(2) . . ?
O3 C5 O2 123.5(3) . . ?
O3 C5 C4 120.1(2) . . ?
C4 C6 H6 119.7 . . ?
C7 C6 C4 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C1 C7 N4 123.5(2) . . ?
C6 C7 N4 116.7(2) . . ?
C6 C7 C1 119.8(3) . . ?
C9 C8 N3 126.8(3) . . ?
C13 C8 N3 114.2(2) . . ?
C13 C8 C9 119.0(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
O4 C11 C10 118.3(2) . . ?
O4 C11 C12 122.0(2) . . ?
C10 C11 C12 119.7(3) . . ?
C11 C12 C14 121.6(2) . . ?
C13 C12 C11 118.6(2) . . ?
C13 C12 C14 119.7(2) . . ?
C8 C13 C12 122.0(3) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
O5 C14 O6 125.3(2) . . ?
O5 C14 C12 118.9(2) . . ?
O6 C14 C12 115.8(2) . . ?
N1 C15 H15 118.6 . . ?
N1 C15 C16 122.8(3) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C20 120.3(3) . . ?
C18 C17 C16 117.8(3) . . ?
C18 C17 C20 121.9(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(3) . . ?
C19 C18 H18 120.4 . . ?
N1 C19 C18 122.6(3) . . ?
N1 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C21 C20 C17 120.6(3) . . ?
C24 C20 C17 121.7(3) . . ?
C24 C20 C21 117.7(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
N2 C22 C21 123.0(3) . . ?
N2 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N2 C23 H23 118.6 . . ?
N2 C23 C24 122.8(3) . . ?
C24 C23 H23 118.6 . . ?
C20 C24 C23 119.5(3) . . ?
C20 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
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
Cu1 O3 2.257(2) 3_666 ?
Cu1 O6 1.9496(19) . ?
Cu1 O7 1.935(2) . ?
Cu1 N1 2.018(2) . ?
Cu1 N2 2.024(2) 2_556 ?
O1 H1 0.8400 . ?
O1 C3 1.347(3) . ?
O2 C5 1.279(3) . ?
O3 C5 1.249(3) . ?
O4 H4 0.8400 . ?
O4 C11 1.347(3) . ?
O5 C14 1.260(3) . ?
O6 C14 1.267(3) . ?
O7 H7A 0.8701 . ?
O7 H7B 0.8701 . ?
N1 C15 1.336(4) . ?
N1 C19 1.343(4) . ?
N2 C22 1.336(4) . ?
N2 C23 1.342(4) . ?
N3 N4 1.260(3) . ?
N3 C8 1.410(4) . ?
N4 C7 1.432(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.370(4) . ?
C1 C7 1.404(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(4) . ?
C3 C4 1.404(4) . ?
C4 C5 1.497(4) . ?
C4 C6 1.396(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(4) . ?
C8 C9 1.407(4) . ?
C8 C13 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(4) . ?
C11 C12 1.405(4) . ?
C12 C13 1.387(4) . ?
C12 C14 1.494(4) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.383(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(4) . ?
C17 C18 1.394(4) . ?
C17 C20 1.488(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(4) . ?
C20 C24 1.384(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9500 . ?
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 O3 C5 O2 95.4(3) 3_666 . . . ?
Cu1 O3 C5 C4 -84.4(3) 3_666 . . . ?
Cu1 O6 C14 O5 14.9(5) . . . . ?
Cu1 O6 C14 C12 -165.2(2) . . . . ?
Cu1 N1 C15 C16 -175.5(2) . . . . ?
Cu1 N1 C19 C18 174.4(2) . . . . ?
Cu1 N2 C22 C21 -176.9(2) 2_546 . . . ?
Cu1 N2 C23 C24 176.5(2) 2_546 . . . ?
O1 C3 C4 C5 1.8(5) . . . . ?
O1 C3 C4 C6 -178.5(3) . . . . ?
O4 C11 C12 C13 179.8(3) . . . . ?
O4 C11 C12 C14 2.0(5) . . . . ?
N1 C15 C16 C17 1.9(4) . . . . ?
N2 C23 C24 C20 0.7(5) . . . . ?
N3 N4 C7 C1 -4.0(5) . . . . ?
N3 N4 C7 C6 177.3(3) . . . . ?
N3 C8 C9 C10 -179.6(3) . . . . ?
N3 C8 C13 C12 179.8(3) . . . . ?
N4 N3 C8 C9 0.1(5) . . . . ?
N4 N3 C8 C13 178.3(3) . . . . ?
C1 C2 C3 O1 178.7(3) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C2 C1 C7 N4 -178.5(3) . . . . ?
C2 C1 C7 C6 0.2(5) . . . . ?
C2 C3 C4 C5 -178.4(3) . . . . ?
C2 C3 C4 C6 1.3(5) . . . . ?
C3 C4 C5 O2 -10.9(5) . . . . ?
C3 C4 C5 O3 168.9(3) . . . . ?
C3 C4 C6 C7 -0.7(5) . . . . ?
C4 C6 C7 N4 178.8(3) . . . . ?
C4 C6 C7 C1 0.0(5) . . . . ?
C5 C4 C6 C7 179.0(3) . . . . ?
C6 C4 C5 O2 169.4(3) . . . . ?
C6 C4 C5 O3 -10.8(5) . . . . ?
C7 C1 C2 C3 0.4(5) . . . . ?
C8 N3 N4 C7 179.3(3) . . . . ?
C8 C9 C10 C11 -1.3(5) . . . . ?
C9 C8 C13 C12 -1.9(5) . . . . ?
C9 C10 C11 O4 -179.4(3) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C10 C11 C12 C14 -177.2(3) . . . . ?
C11 C12 C13 C8 0.4(5) . . . . ?
C11 C12 C14 O5 -4.5(5) . . . . ?
C11 C12 C14 O6 175.5(3) . . . . ?
C13 C8 C9 C10 2.3(5) . . . . ?
C13 C12 C14 O5 177.7(3) . . . . ?
C13 C12 C14 O6 -2.3(5) . . . . ?
C14 C12 C13 C8 178.3(3) . . . . ?
C15 N1 C19 C18 0.2(4) . . . . ?
C15 C16 C17 C18 -1.1(4) . . . . ?
C15 C16 C17 C20 176.6(3) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C16 C17 C20 C21 35.4(4) . . . . ?
C16 C17 C20 C24 -142.4(3) . . . . ?
C17 C18 C19 N1 0.5(4) . . . . ?
C17 C20 C21 C22 -175.7(3) . . . . ?
C17 C20 C24 C23 175.3(3) . . . . ?
C18 C17 C20 C21 -147.0(3) . . . . ?
C18 C17 C20 C24 35.2(4) . . . . ?
C19 N1 C15 C16 -1.5(4) . . . . ?
C20 C17 C18 C19 -177.7(3) . . . . ?
C20 C21 C22 N2 0.0(5) . . . . ?
C21 C20 C24 C23 -2.5(5) . . . . ?
C22 N2 C23 C24 1.5(4) . . . . ?
C23 N2 C22 C21 -1.9(4) . . . . ?
C24 C20 C21 C22 2.2(4) . . . . ?
