#------------------------------------------------------------------------------
#$Date: 2023-05-30 01:48:58 +0300 (Tue, 30 May 2023) $
#$Revision: 284050 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/31/7713175.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_7713175
loop_
_publ_author_name
'Cao, Xiao-Qin'
'Li, Qiang'
'Yao, Shu-Li'
'Cao, Lei'
'Chen, Yongqiang'
'Zhong, Li-qin'
'Liu, Sui-Jun'
_publ_section_title
;
 Dual-response fluorescence sensing toward H2PO4− and CO32−
 by AJP filter paper based on a pH-stable CdII-based luminescent
 metal-organic framework
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01240A
_journal_year                    2023
_chemical_formula_moiety         'C24 H14 Cd N6 O4 S'
_chemical_formula_sum            'C24 H14 Cd N6 O4 S'
_chemical_formula_weight         594.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-05-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-03-05 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                105.9570(10)
_cell_angle_beta                 100.9750(10)
_cell_angle_gamma                93.3230(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2405(4)
_cell_length_b                   10.3715(4)
_cell_length_c                   13.1210(5)
_cell_measurement_reflns_used    5594
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.99
_cell_volume                     1178.79(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.0899
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18154
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         2.873
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.518
_refine_diff_density_min         -2.794
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5406
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0890
_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)+(0.1102P)²+11.7908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4135
_reflns_number_total             5406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01240a2.cif
_cod_data_source_block           JXUST-32
_cod_database_code               7713175
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C18(H18), C21(H21), C23(H23), C24(H24)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cd1 Cd 0.40278(6) 0.62718(6) 0.68846(5) 0.0215(2) Uani 1 1 d . . . . .
S1 S -0.0670(5) 0.1725(4) 0.8110(3) 0.0690(9) Uani 1 1 d . U . . .
O1 O 0.4126(8) 0.8434(9) 0.8358(7) 0.054(2) Uani 1 1 d . . . . .
O2 O 0.2083(7) 0.7095(7) 0.7541(5) 0.0365(16) Uani 1 1 d . . . . .
O3 O 0.6481(7) 0.5964(8) 0.7428(6) 0.0386(16) Uani 1 1 d . . . . .
O4 O 0.4922(7) 0.5245(9) 0.8269(7) 0.050(2) Uani 1 1 d . . . . .
N1 N 0.2414(8) 0.4491(8) 0.5746(7) 0.0319(17) Uani 1 1 d . . . . .
N2 N 0.0509(8) 0.2901(7) 0.5264(6) 0.0260(15) Uani 1 1 d . . . . .
N3 N -0.0034(13) 0.2362(10) 0.7273(8) 0.056(3) Uani 1 1 d . . . . .
N4 N -0.1903(13) 0.0550(11) 0.7261(8) 0.059(3) Uani 1 1 d . . . . .
N5 N -0.3851(8) -0.1248(8) 0.5245(6) 0.0266(16) Uani 1 1 d . . . . .
N6 N -0.5281(9) -0.2645(8) 0.5736(6) 0.0325(18) Uani 1 1 d . . . . .
C1 C 0.1579(11) 0.3719(10) 0.6095(8) 0.035(2) Uani 1 1 d . . . . .
H1 H 0.169890 0.372578 0.681651 0.042 Uiso 1 1 calc R U . . .
C2 C 0.1883(13) 0.4169(12) 0.4658(9) 0.048(3) Uani 1 1 d . . . . .
H2 H 0.227692 0.454733 0.419002 0.058 Uiso 1 1 calc R U . . .
C3 C 0.0703(13) 0.3222(12) 0.4358(9) 0.049(3) Uani 1 1 d . . . . .
H3 H 0.012676 0.285565 0.366072 0.059 Uiso 1 1 calc R U . . .
C4 C -0.0753(10) 0.1646(9) 0.6268(7) 0.0298(19) Uani 1 1 d . . . . .
C26 C -0.0561(9) 0.1877(8) 0.5292(7) 0.0250(18) Uani 1 1 d . . . . .
C6 C -0.1413(11) 0.1038(10) 0.4361(8) 0.034(2) Uani 1 1 d . . . . .
H6 H -0.128699 0.114315 0.370120 0.040 Uiso 1 1 calc R U . . .
C7 C -0.2494(10) 0.0000(10) 0.4360(8) 0.033(2) Uani 1 1 d . . . . .
H7 H -0.305930 -0.053866 0.369829 0.039 Uiso 1 1 calc R U . . .
C8 C -0.2728(9) -0.0228(9) 0.5279(7) 0.0273(18) Uani 1 1 d . . . . .
C9 C -0.1828(11) 0.0608(9) 0.6268(8) 0.032(2) Uani 1 1 d . . . . .
C10 C -0.4187(11) -0.1667(10) 0.6078(8) 0.035(2) Uani 1 1 d . . . . .
H10 H -0.369862 -0.130262 0.680007 0.042 Uiso 1 1 calc R U . . .
C11 C -0.4808(11) -0.2042(10) 0.4310(8) 0.034(2) Uani 1 1 d . . . . .
H11 H -0.485107 -0.200090 0.360603 0.040 Uiso 1 1 calc R U . . .
C12 C -0.5670(11) -0.2894(10) 0.4630(9) 0.037(2) Uani 1 1 d . . . . .
H12 H -0.641492 -0.354995 0.416788 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2779(10) 0.8106(10) 0.8262(8) 0.031(2) Uani 1 1 d . . . . .
C14 C 0.1953(10) 0.8961(9) 0.9031(7) 0.0277(19) Uani 1 1 d . . . . .
C15 C 0.2702(11) 1.0058(11) 0.9922(8) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.372610 1.025565 1.004274 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1925(11) 1.0830(11) 1.0604(8) 0.036(2) Uani 1 1 d . . . . .
H16 H 0.242372 1.154930 1.118626 0.044 Uiso 1 1 calc R U . . .
C17 C 0.0368(10) 1.0538(9) 1.0429(7) 0.0267(18) Uani 1 1 d . . . . .
C18 C 0.0451(10) 0.8680(9) 0.8858(7) 0.0298(19) Uani 1 1 d . . . . .
H18 H -0.004453 0.796896 0.826735 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7505(10) 0.5245(10) 0.8964(7) 0.0281(19) Uani 1 1 d . . . . .
C20 C 0.6231(10) 0.5489(10) 0.8162(8) 0.032(2) Uani 1 1 d . . . . .
C21 C 0.8916(10) 0.5374(9) 0.8792(7) 0.0287(19) Uani 1 1 d . . . . .
H21 H 0.907104 0.559535 0.817785 0.034 Uiso 1 1 calc R U . . .
C22 C 1.0141(9) 0.5171(9) 0.9541(7) 0.0254(18) Uani 1 1 d . . . . .
C23 C 0.8403(11) 0.4681(11) 1.0601(8) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.821766 0.443228 1.119734 0.044 Uiso 1 1 calc R U . . .
C24 C 0.7264(11) 0.4897(11) 0.9877(8) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.630369 0.481138 0.998910 0.045 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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 '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 Cd1 C13 27.2(3) . . ?
O2 Cd1 O1 54.2(2) . . ?
O2 Cd1 O3 142.0(3) . . ?
O2 Cd1 O4 97.2(3) . . ?
O2 Cd1 N1 87.5(3) . . ?
O2 Cd1 N6 112.2(3) . 1_665 ?
O2 Cd1 C13 27.0(3) . . ?
O3 Cd1 O1 95.3(3) . . ?
O3 Cd1 O4 55.4(2) . . ?
O3 Cd1 C13 119.0(3) . . ?
O4 Cd1 O1 88.0(3) . . ?
O4 Cd1 C13 91.4(3) . . ?
N1 Cd1 O1 141.7(3) . . ?
N1 Cd1 O3 119.2(3) . . ?
N1 Cd1 O4 97.9(3) . . ?
N1 Cd1 C13 114.5(3) . . ?
N6 Cd1 O1 93.0(3) 1_665 . ?
N6 Cd1 O3 89.0(3) 1_665 . ?
N6 Cd1 O4 144.3(3) 1_665 . ?
N6 Cd1 N1 103.0(3) 1_665 . ?
N6 Cd1 C13 105.4(3) 1_665 . ?
N3 S1 N4 99.8(5) . . ?
C13 O1 Cd1 85.6(6) . . ?
C13 O2 Cd1 97.8(6) . . ?
C20 O3 Cd1 93.5(5) . . ?
C20 O4 Cd1 89.5(6) . . ?
C1 N1 Cd1 122.7(7) . . ?
C1 N1 C2 105.9(8) . . ?
C2 N1 Cd1 130.2(7) . . ?
C1 N2 C26 129.0(8) . . ?
C3 N2 C1 105.6(8) . . ?
C3 N2 C26 125.4(8) . . ?
C4 N3 S1 107.3(7) . . ?
C9 N4 S1 106.7(7) . . ?
C10 N5 C8 128.8(8) . . ?
C10 N5 C11 106.5(7) . . ?
C11 N5 C8 124.7(7) . . ?
C10 N6 Cd1 120.9(6) . 1_445 ?
C10 N6 C12 105.9(8) . . ?
C12 N6 Cd1 132.7(6) . 1_445 ?
N1 C1 N2 111.4(8) . . ?
N1 C1 H1 124.3 . . ?
N2 C1 H1 124.3 . . ?
N1 C2 H2 125.1 . . ?
C3 C2 N1 109.9(9) . . ?
C3 C2 H2 125.0 . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.2(9) . . ?
C2 C3 H3 126.4 . . ?
N3 C4 C26 126.3(9) . . ?
N3 C4 C9 112.7(8) . . ?
C26 C4 C9 121.0(8) . . ?
C4 C26 N2 122.4(8) . . ?
C6 C26 N2 120.8(8) . . ?
C6 C26 C4 116.8(8) . . ?
C26 C6 H6 118.9 . . ?
C26 C6 C7 122.3(8) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.4(9) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 N5 120.7(8) . . ?
C7 C8 C9 116.8(8) . . ?
C9 C8 N5 122.4(8) . . ?
N4 C9 C4 113.5(9) . . ?
N4 C9 C8 125.8(9) . . ?
C8 C9 C4 120.6(8) . . ?
N5 C10 H10 124.2 . . ?
N6 C10 N5 111.6(9) . . ?
N6 C10 H10 124.2 . . ?
N5 C11 H11 127.0 . . ?
C12 C11 N5 105.9(9) . . ?
C12 C11 H11 127.0 . . ?
N6 C12 H12 125.0 . . ?
C11 C12 N6 110.1(9) . . ?
C11 C12 H12 125.0 . . ?
O1 C13 Cd1 67.2(5) . . ?
O1 C13 O2 122.1(9) . . ?
O1 C13 C14 119.2(9) . . ?
O2 C13 Cd1 55.2(5) . . ?
O2 C13 C14 118.7(8) . . ?
C14 C13 Cd1 172.2(7) . . ?
C15 C14 C13 121.4(8) . . ?
C18 C14 C13 119.1(8) . . ?
C18 C14 C15 119.5(8) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(9) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(9) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.9(8) . 2_577 ?
C17 C17 C16 119.7(11) 2_577 . ?
C17 C17 C18 119.4(10) 2_577 2_577 ?
C14 C18 C17 120.7(8) . 2_577 ?
C14 C18 H18 119.6 . . ?
C17 C18 H18 119.6 2_577 . ?
C21 C19 C20 119.3(8) . . ?
C21 C19 C24 119.9(8) . . ?
C24 C19 C20 120.8(8) . . ?
O3 C20 O4 121.2(8) . . ?
O3 C20 C19 119.9(8) . . ?
O4 C20 C19 118.8(9) . . ?
C19 C21 H21 119.7 . . ?
C19 C21 C22 120.6(8) . . ?
C22 C21 H21 119.7 . . ?
C22 C22 C21 118.0(10) 2_767 . ?
C23 C22 C21 122.0(8) 2_767 . ?
C23 C22 C22 120.0(10) 2_767 2_767 ?
C22 C23 H23 119.8 2_767 . ?
C24 C23 C22 120.4(9) . 2_767 ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.1(9) . . ?
C23 C24 H24 119.5 . . ?
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
Cd1 O1 2.510(8) . ?
Cd1 O2 2.250(7) . ?
Cd1 O3 2.311(6) . ?
Cd1 O4 2.390(7) . ?
Cd1 N1 2.277(8) . ?
Cd1 N6 2.271(7) 1_665 ?
Cd1 C13 2.715(9) . ?
S1 N3 1.609(10) . ?
S1 N4 1.622(10) . ?
O1 C13 1.245(12) . ?
O2 C13 1.246(12) . ?
O3 C20 1.247(12) . ?
O4 C20 1.263(12) . ?
N1 C1 1.307(12) . ?
N1 C2 1.357(13) . ?
N2 C1 1.368(12) . ?
N2 C3 1.360(12) . ?
N2 C26 1.422(11) . ?
N3 C4 1.342(13) . ?
N4 C9 1.336(13) . ?
N5 C8 1.424(11) . ?
N5 C10 1.361(11) . ?
N5 C11 1.383(12) . ?
N6 C10 1.308(12) . ?
N6 C12 1.374(13) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.345(15) . ?
C3 H3 0.9300 . ?
C4 C26 1.407(13) . ?
C4 C9 1.422(13) . ?
C26 C6 1.356(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.424(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.345(12) . ?
C8 C9 1.419(13) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.356(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.506(13) . ?
C14 C15 1.417(13) . ?
C14 C18 1.364(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.415(13) . ?
C17 C17 1.380(17) 2_577 ?
C17 C18 1.425(12) 2_577 ?
C18 H18 0.9300 . ?
C19 C20 1.506(12) . ?
C19 C21 1.370(13) . ?
C19 C24 1.395(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.417(12) . ?
C22 C22 1.411(17) 2_767 ?
C22 C23 1.398(13) 2_767 ?
C23 H23 0.9300 . ?
C23 C24 1.350(13) . ?
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
Cd1 O1 C13 O2 -5.6(10) . . . . ?
Cd1 O1 C13 C14 175.1(8) . . . . ?
Cd1 O2 C13 O1 6.3(11) . . . . ?
Cd1 O2 C13 C14 -174.4(7) . . . . ?
Cd1 O3 C20 O4 6.4(10) . . . . ?
Cd1 O3 C20 C19 -171.3(8) . . . . ?
Cd1 O4 C20 O3 -6.2(10) . . . . ?
Cd1 O4 C20 C19 171.5(8) . . . . ?
Cd1 N1 C1 N2 167.9(6) . . . . ?
Cd1 N1 C2 C3 -165.5(9) . . . . ?
Cd1 N6 C10 N5 173.7(6) 1_445 . . . ?
Cd1 N6 C12 C11 -172.4(7) 1_445 . . . ?
S1 N3 C4 C26 178.7(8) . . . . ?
S1 N3 C4 C9 1.1(12) . . . . ?
S1 N4 C9 C4 -0.8(13) . . . . ?
S1 N4 C9 C8 -179.0(9) . . . . ?
O1 C13 C14 C15 -5.8(14) . . . . ?
O1 C13 C14 C18 173.5(10) . . . . ?
O2 C13 C14 C15 174.8(9) . . . . ?
O2 C13 C14 C18 -5.9(13) . . . . ?
N1 C2 C3 N2 -2.1(15) . . . . ?
N2 C26 C6 C7 179.9(9) . . . . ?
N3 S1 N4 C9 1.3(11) . . . . ?
N3 C4 C26 N2 3.0(16) . . . . ?
N3 C4 C26 C6 -179.4(11) . . . . ?
N3 C4 C9 N4 -0.2(14) . . . . ?
N3 C4 C9 C8 178.1(10) . . . . ?
N4 S1 N3 C4 -1.4(11) . . . . ?
N5 C8 C9 N4 0.3(16) . . . . ?
N5 C8 C9 C4 -177.8(8) . . . . ?
N5 C11 C12 N6 0.3(12) . . . . ?
C1 N1 C2 C3 1.4(14) . . . . ?
C1 N2 C3 C2 1.8(13) . . . . ?
C1 N2 C26 C4 6.5(14) . . . . ?
C1 N2 C26 C6 -171.0(10) . . . . ?
C2 N1 C1 N2 -0.2(12) . . . . ?
C3 N2 C1 N1 -1.0(12) . . . . ?
C3 N2 C26 C4 -176.6(10) . . . . ?
C3 N2 C26 C6 5.9(15) . . . . ?
C4 C26 C6 C7 2.3(14) . . . . ?
C26 N2 C1 N1 176.4(8) . . . . ?
C26 N2 C3 C2 -175.7(10) . . . . ?
C26 C4 C9 N4 -177.9(10) . . . . ?
C26 C4 C9 C8 0.4(14) . . . . ?
C26 C6 C7 C8 -0.9(16) . . . . ?
C6 C7 C8 N5 178.1(9) . . . . ?
C6 C7 C8 C9 -0.8(15) . . . . ?
C7 C8 C9 N4 179.1(11) . . . . ?
C7 C8 C9 C4 1.0(14) . . . . ?
C8 N5 C10 N6 -179.1(9) . . . . ?
C8 N5 C11 C12 178.7(9) . . . . ?
C9 C4 C26 N2 -179.6(8) . . . . ?
C9 C4 C26 C6 -2.1(14) . . . . ?
C10 N5 C8 C7 176.0(10) . . . . ?
C10 N5 C8 C9 -5.2(15) . . . . ?
C10 N5 C11 C12 0.1(11) . . . . ?
C10 N6 C12 C11 -0.7(12) . . . . ?
C11 N5 C8 C7 -2.2(14) . . . . ?
C11 N5 C8 C9 176.6(9) . . . . ?
C11 N5 C10 N6 -0.6(11) . . . . ?
C12 N6 C10 N5 0.8(12) . . . . ?
C13 C14 C15 C16 179.4(9) . . . . ?
C13 C14 C18 C17 179.7(8) . . . 2_577 ?
C14 C15 C16 C17 0.1(16) . . . . ?
C15 C14 C18 C17 -1.0(14) . . . 2_577 ?
C15 C16 C17 C17 0.6(17) . . . 2_577 ?
C15 C16 C17 C18 179.1(9) . . . 2_577 ?
C18 C14 C15 C16 0.1(15) . . . . ?
C19 C21 C22 C22 0.4(16) . . . 2_767 ?
C19 C21 C22 C23 -178.8(10) . . . 2_767 ?
C20 C19 C21 C22 179.0(8) . . . . ?
C20 C19 C24 C23 -179.8(10) . . . . ?
C21 C19 C20 O3 -8.9(14) . . . . ?
C21 C19 C20 O4 173.4(10) . . . . ?
C21 C19 C24 C23 0.0(16) . . . . ?
C22 C23 C24 C19 1.2(17) 2_767 . . . ?
C24 C19 C20 O3 170.9(9) . . . . ?
C24 C19 C20 O4 -6.8(15) . . . . ?
C24 C19 C21 C22 -0.8(15) . . . . ?
