#------------------------------------------------------------------------------
#$Date: 2022-01-01 02:11:09 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/41/7244119.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_7244119
loop_
_publ_author_name
'Bai, Ye'
'Zhang, Mei-li'
'Wang, Bo-Tao'
'Ren, Yi-Xia'
'Zhao, Yu-Chao'
'Yang, Hua'
'Yang, Xiaogang'
_publ_section_title
;
 Four MOFs with isomeric ligands as fluorescent probes for highly
 selective, sensitive and stable detection of antibiotics in water
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              169
_journal_page_last               181
_journal_paper_doi               10.1039/D1CE01261D
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C22 H18 Cd N4 O4'
_chemical_formula_sum            'C22 H18 Cd N4 O4'
_chemical_formula_weight         514.80
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-12-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-25 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                114.119(6)
_cell_angle_beta                 107.767(7)
_cell_angle_gamma                97.924(7)
_cell_formula_units_Z            2
_cell_length_a                   9.907(5)
_cell_length_b                   10.860(5)
_cell_length_c                   11.410(6)
_cell_measurement_reflns_used    3724
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.485
_cell_measurement_theta_min      2.412
_cell_volume                     1017.1(9)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0103
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6647
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.750
_diffrn_reflns_theta_min         2.155
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0390 before and 0.0186 after correction.
The Ratio of minimum to maximum transmission is 0.8996.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.262
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0330
_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)+(0.0677P)²+0.9026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4478
_reflns_number_total             5016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01261d2.cif
_cod_data_source_block           111
_cod_database_code               7244119
_shelx_shelxl_version_number     2016/6
_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   0.888
_shelx_estimated_absorpt_t_min   0.761
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C22(H22), C11(H11), C21(H21), C12(H12), C4(H4), C19(H19), C5(H5),
 C20(H20), C15(H15), C17(H17), C8(H8), C7(H7), C16(H16)
;
_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 1.44233(2) 1.65233(2) 0.11588(2) 0.02681(9) Uani 1 1 d . . . . .
O4 O 0.5160(3) 1.2789(4) -0.3569(3) 0.0526(7) Uani 1 1 d . . . . .
O1 O 1.4131(3) 1.5028(3) -0.1205(3) 0.0435(6) Uani 1 1 d . . . . .
N1 N 1.2467(3) 1.4650(3) 0.0584(3) 0.0347(6) Uani 1 1 d . . . . .
O2 O 1.2884(3) 1.6574(3) -0.1020(3) 0.0430(6) Uani 1 1 d . . . . .
O3 O 0.6663(3) 1.1898(3) -0.2520(3) 0.0445(6) Uani 1 1 d . . . . .
N4 N 0.6102(3) 0.8493(3) 0.1558(3) 0.0320(6) Uani 1 1 d . . . . .
N3 N 0.7985(3) 1.0010(3) 0.1742(3) 0.0286(5) Uani 1 1 d . . . . .
N2 N 1.1275(3) 1.3012(3) 0.0894(3) 0.0316(6) Uani 1 1 d . . . . .
C13 C 1.2580(4) 1.3990(4) 0.1337(4) 0.0355(7) Uani 1 1 d . . . . .
H13 H 1.344589 1.417035 0.207837 0.043 Uiso 1 1 calc R . . . .
C6 C 0.8012(4) 1.2309(4) -0.4492(4) 0.0390(8) Uani 1 1 d . . . . .
C2 C 1.2431(4) 1.4826(5) -0.3358(4) 0.0444(9) Uani 1 1 d . . . . .
H2A H 1.239573 1.553961 -0.366174 0.053 Uiso 1 1 calc R . . . .
H2B H 1.298003 1.423713 -0.377989 0.053 Uiso 1 1 calc R . . . .
C22 C 0.7494(4) 0.8755(3) 0.1695(4) 0.0312(7) Uani 1 1 d . . . . .
H22 H 0.806835 0.815592 0.175212 0.037 Uiso 1 1 calc R . . . .
C3 C 1.0872(4) 1.3932(4) -0.3818(3) 0.0345(7) Uani 1 1 d . . . . .
C18 C 0.9435(4) 1.0611(3) 0.1876(3) 0.0287(6) Uani 1 1 d . . . . .
C11 C 1.1026(4) 1.4074(4) -0.0398(4) 0.0351(7) Uani 1 1 d . . . . .
H11 H 1.063165 1.432934 -0.108458 0.042 Uiso 1 1 calc R . . . .
C21 C 0.5663(4) 0.9633(4) 0.1510(4) 0.0373(7) Uani 1 1 d . . . . .
H21 H 0.472502 0.973664 0.141448 0.045 Uiso 1 1 calc R . . . .
C1 C 1.3210(3) 1.5539(4) -0.1761(4) 0.0308(6) Uani 1 1 d . . . . .
C12 C 1.0264(4) 1.3076(4) -0.0215(4) 0.0342(7) Uani 1 1 d . . . . .
H12 H 0.926793 1.254289 -0.072910 0.041 Uiso 1 1 calc R . . . .
C10 C 0.6059(4) 1.2084(4) -0.3549(4) 0.0383(8) Uani 1 1 d . . . . .
C4 C 0.9742(4) 1.4553(4) -0.3731(4) 0.0394(8) Uani 1 1 d . . . . .
H4 H 0.993429 1.551554 -0.344992 0.047 Uiso 1 1 calc R . . . .
C19 C 0.9621(3) 1.1539(3) 0.1338(3) 0.0296(6) Uani 1 1 d . . . . .
H19 H 0.882396 1.179449 0.092293 0.036 Uiso 1 1 calc R . . . .
C9 C 0.6468(5) 1.1455(5) -0.4814(4) 0.0543(12) Uani 1 1 d . . . . .
H9A H 0.644466 1.048324 -0.505948 0.065 Uiso 1 1 calc R . . . .
H9B H 0.574293 1.145361 -0.561032 0.065 Uiso 1 1 calc R . . . .
C14 C 1.1046(4) 1.2071(3) 0.1446(4) 0.0307(6) Uani 1 1 d . . . . .
C5 C 0.8341(4) 1.3760(4) -0.4055(4) 0.0415(8) Uani 1 1 d . . . . .
H5 H 0.760372 1.419638 -0.398234 0.050 Uiso 1 1 calc R . . . .
C20 C 0.6815(4) 1.0579(4) 0.1625(4) 0.0361(7) Uani 1 1 d . . . . .
H20 H 0.681587 1.143500 0.162501 0.043 Uiso 1 1 calc R . . . .
C15 C 1.2242(4) 1.1688(4) 0.2055(5) 0.0443(9) Uani 1 1 d . . . . .
H15 H 1.317525 1.203154 0.209125 0.053 Uiso 1 1 calc R . . . .
C17 C 1.0624(4) 1.0249(4) 0.2522(4) 0.0384(8) Uani 1 1 d . . . . .
H17 H 1.048171 0.964693 0.289356 0.046 Uiso 1 1 calc R . . . .
C8 C 1.0535(5) 1.2481(4) -0.4281(4) 0.0413(8) Uani 1 1 d . . . . .
H8 H 1.126585 1.203936 -0.436737 0.050 Uiso 1 1 calc R . . . .
C7 C 0.9120(5) 1.1685(4) -0.4614(4) 0.0419(8) Uani 1 1 d . . . . .
H7 H 0.891551 1.071714 -0.492507 0.050 Uiso 1 1 calc R . . . .
C16 C 1.2032(4) 1.0787(5) 0.2612(5) 0.0486(10) Uani 1 1 d . . . . .
H16 H 1.283159 1.054458 0.304387 0.058 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'
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'
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
O4 Cd1 O2 145.05(10) 2_785 . ?
O4 Cd1 O3 54.13(11) 2_785 2_785 ?
O4 Cd1 C10 27.07(11) 2_785 2_785 ?
O1 Cd1 O4 157.96(11) . 2_785 ?
O1 Cd1 O4 89.04(10) 2_885 2_785 ?
O1 Cd1 O1 71.64(10) 2_885 . ?
O1 Cd1 O2 52.96(9) . . ?
O1 Cd1 O2 124.60(9) 2_885 . ?
O1 Cd1 O3 142.93(10) 2_885 2_785 ?
O1 Cd1 O3 143.03(9) . 2_785 ?
O1 Cd1 C10 115.86(12) 2_885 2_785 ?
O1 Cd1 C10 164.58(10) . 2_785 ?
N1 Cd1 O4 86.04(11) . 2_785 ?
N1 Cd1 O1 81.90(11) . . ?
N1 Cd1 O1 84.99(11) . 2_885 ?
N1 Cd1 O2 87.70(11) . . ?
N1 Cd1 O3 88.06(11) . 2_785 ?
N1 Cd1 C10 85.32(11) . 2_785 ?
O2 Cd1 C10 118.11(12) . 2_785 ?
O3 Cd1 O2 91.34(10) 2_785 . ?
O3 Cd1 C10 27.12(11) 2_785 2_785 ?
N4 Cd1 O4 97.76(11) 1_665 2_785 ?
N4 Cd1 O1 96.79(11) 1_665 . ?
N4 Cd1 O1 102.65(11) 1_665 2_885 ?
N4 Cd1 N1 171.47(10) 1_665 . ?
N4 Cd1 O2 84.82(10) 1_665 . ?
N4 Cd1 O3 88.01(11) 1_665 2_785 ?
N4 Cd1 C10 94.58(10) 1_665 2_785 ?
C10 O4 Cd1 91.6(2) . 2_785 ?
Cd1 O1 Cd1 108.36(10) 2_885 . ?
C1 O1 Cd1 95.1(2) . . ?
C1 O1 Cd1 156.4(2) . 2_885 ?
C13 N1 Cd1 121.0(2) . . ?
C13 N1 C11 106.1(3) . . ?
C11 N1 Cd1 132.7(2) . . ?
C1 O2 Cd1 90.7(2) . . ?
C10 O3 Cd1 91.4(2) . 2_785 ?
C22 N4 Cd1 132.3(2) . 1_445 ?
C22 N4 C21 106.0(3) . . ?
C21 N4 Cd1 121.2(2) . 1_445 ?
C22 N3 C18 125.9(3) . . ?
C22 N3 C20 106.9(3) . . ?
C20 N3 C18 127.1(3) . . ?
C13 N2 C12 106.6(3) . . ?
C13 N2 C14 125.3(3) . . ?
C12 N2 C14 128.0(3) . . ?
N1 C13 N2 111.4(3) . . ?
N1 C13 H13 124.3 . . ?
N2 C13 H13 124.3 . . ?
C5 C6 C9 120.3(4) . . ?
C7 C6 C9 121.5(4) . . ?
C7 C6 C5 118.2(4) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C3 C2 C1 109.2(3) . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
N4 C22 N3 111.4(3) . . ?
N4 C22 H22 124.3 . . ?
N3 C22 H22 124.3 . . ?
C4 C3 C2 120.5(4) . . ?
C8 C3 C2 121.4(4) . . ?
C8 C3 C4 118.1(3) . . ?
C19 C18 N3 119.2(3) . . ?
C17 C18 N3 119.4(3) . . ?
C17 C18 C19 121.4(3) . . ?
N1 C11 H11 125.1 . . ?
C12 C11 N1 109.9(3) . . ?
C12 C11 H11 125.1 . . ?
N4 C21 H21 125.3 . . ?
C20 C21 N4 109.5(3) . . ?
C20 C21 H21 125.3 . . ?
O1 C1 C2 119.1(3) . . ?
O2 C1 O1 121.0(3) . . ?
O2 C1 C2 119.8(3) . . ?
N2 C12 H12 127.0 . . ?
C11 C12 N2 106.0(3) . . ?
C11 C12 H12 127.0 . . ?
O4 C10 Cd1 61.3(2) . 2_785 ?
O4 C10 O3 122.6(3) . . ?
O4 C10 C9 118.7(4) . . ?
O3 C10 Cd1 61.5(2) . 2_785 ?
O3 C10 C9 118.7(4) . . ?
C9 C10 Cd1 173.7(3) . 2_785 ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C18 C19 H19 121.1 . . ?
C18 C19 C14 117.7(3) . . ?
C14 C19 H19 121.1 . . ?
C6 C9 C10 110.7(3) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C19 C14 N2 119.3(3) . . ?
C15 C14 N2 119.1(3) . . ?
C15 C14 C19 121.6(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
N3 C20 H20 126.9 . . ?
C21 C20 N3 106.2(3) . . ?
C21 C20 H20 126.9 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
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 O4 2.415(3) 2_785 ?
Cd1 O1 2.363(3) 2_885 ?
Cd1 O1 2.411(3) . ?
Cd1 N1 2.318(3) . ?
Cd1 O2 2.516(3) . ?
Cd1 O3 2.421(3) 2_785 ?
Cd1 N4 2.304(3) 1_665 ?
Cd1 C10 2.753(4) 2_785 ?
O4 C10 1.253(5) . ?
O1 C1 1.272(4) . ?
N1 C13 1.316(5) . ?
N1 C11 1.374(5) . ?
O2 C1 1.254(4) . ?
O3 C10 1.255(5) . ?
N4 C22 1.316(4) . ?
N4 C21 1.384(4) . ?
N3 C22 1.357(4) . ?
N3 C18 1.428(4) . ?
N3 C20 1.383(4) . ?
N2 C13 1.356(4) . ?
N2 C12 1.388(5) . ?
N2 C14 1.428(4) . ?
C13 H13 0.9300 . ?
C6 C9 1.524(5) . ?
C6 C5 1.398(6) . ?
C6 C7 1.380(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.510(5) . ?
C2 C1 1.529(5) . ?
C22 H22 0.9300 . ?
C3 C4 1.394(5) . ?
C3 C8 1.393(6) . ?
C18 C19 1.396(4) . ?
C18 C17 1.386(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.357(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.360(5) . ?
C12 H12 0.9300 . ?
C10 C9 1.530(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(6) . ?
C19 H19 0.9300 . ?
C19 C14 1.397(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C14 C15 1.389(5) . ?
C5 H5 0.9300 . ?
C20 H20 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.392(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.391(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.388(6) . ?
C7 H7 0.9300 . ?
C16 H16 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 O4 C10 O3 5.6(4) 2_785 . . . ?
Cd1 O4 C10 C9 -172.8(3) 2_785 . . . ?
Cd1 O1 C1 O2 -179.9(4) 2_885 . . . ?
Cd1 O1 C1 O2 5.1(3) . . . . ?
Cd1 O1 C1 C2 3.4(8) 2_885 . . . ?
Cd1 O1 C1 C2 -171.6(3) . . . . ?
Cd1 N1 C13 N2 174.8(2) . . . . ?
Cd1 N1 C11 C12 -173.3(2) . . . . ?
Cd1 O2 C1 O1 -4.9(3) . . . . ?
Cd1 O2 C1 C2 171.8(3) . . . . ?
Cd1 O3 C10 O4 -5.6(4) 2_785 . . . ?
Cd1 O3 C10 C9 172.9(3) 2_785 . . . ?
Cd1 N4 C22 N3 172.1(2) 1_445 . . . ?
Cd1 N4 C21 C20 -173.3(3) 1_445 . . . ?
O4 C10 C9 C6 104.0(5) . . . . ?
N1 C11 C12 N2 -1.3(4) . . . . ?
O3 C10 C9 C6 -74.4(5) . . . . ?
N4 C21 C20 N3 0.2(4) . . . . ?
N3 C18 C19 C14 -177.9(3) . . . . ?
N3 C18 C17 C16 177.6(4) . . . . ?
N2 C14 C15 C16 179.2(4) . . . . ?
C13 N1 C11 C12 1.0(4) . . . . ?
C13 N2 C12 C11 1.1(4) . . . . ?
C13 N2 C14 C19 154.4(3) . . . . ?
C13 N2 C14 C15 -26.7(5) . . . . ?
C2 C3 C4 C5 -175.4(3) . . . . ?
C2 C3 C8 C7 175.8(3) . . . . ?
C22 N4 C21 C20 -0.2(4) . . . . ?
C22 N3 C18 C19 153.2(3) . . . . ?
C22 N3 C18 C17 -26.1(5) . . . . ?
C22 N3 C20 C21 -0.1(4) . . . . ?
C3 C2 C1 O1 101.4(4) . . . . ?
C3 C2 C1 O2 -75.4(4) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C3 C8 C7 C6 -0.3(6) . . . . ?
C18 N3 C22 N4 -179.6(3) . . . . ?
C18 N3 C20 C21 179.5(3) . . . . ?
C18 C19 C14 N2 179.3(3) . . . . ?
C18 C19 C14 C15 0.5(5) . . . . ?
C18 C17 C16 C15 0.1(7) . . . . ?
C11 N1 C13 N2 -0.3(4) . . . . ?
C21 N4 C22 N3 0.1(4) . . . . ?
C1 C2 C3 C4 79.7(4) . . . . ?
C1 C2 C3 C8 -97.4(4) . . . . ?
C12 N2 C13 N1 -0.5(4) . . . . ?
C12 N2 C14 C19 -28.7(5) . . . . ?
C12 N2 C14 C15 150.1(4) . . . . ?
C4 C3 C8 C7 -1.4(5) . . . . ?
C19 C18 C17 C16 -1.6(6) . . . . ?
C19 C14 C15 C16 -2.0(6) . . . . ?
C9 C6 C5 C4 178.6(4) . . . . ?
C9 C6 C7 C8 -178.2(4) . . . . ?
C14 N2 C13 N1 176.9(3) . . . . ?
C14 N2 C12 C11 -176.2(3) . . . . ?
C14 C15 C16 C17 1.7(7) . . . . ?
C5 C6 C9 C10 -56.6(6) . . . . ?
C5 C6 C7 C8 1.6(6) . . . . ?
C20 N3 C22 N4 0.0(4) . . . . ?
C20 N3 C18 C19 -26.3(5) . . . . ?
C20 N3 C18 C17 154.4(4) . . . . ?
C17 C18 C19 C14 1.3(5) . . . . ?
C8 C3 C4 C5 1.8(5) . . . . ?
C7 C6 C9 C10 123.2(4) . . . . ?
C7 C6 C5 C4 -1.2(6) . . . . ?
