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#$Date: 2023-10-13 02:12:12 +0300 (Fri, 13 Oct 2023) $
#$Revision: 286948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/42/7714218.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_7714218
loop_
_publ_author_name
'Li, Gao-Peng'
'Zhang, Jing'
'Ren, Wan-Wan'
'Wang, Si-Nan'
'Wang, Ying-Xia'
'Fu, Yunlong'
'Wang, Yao-Yu'
_publ_section_title
;
 Electron density effect of aromatic carboxylic acids in
 naphthalenediimide-based coordination polymers: from thermal electron
 transfer and charge transfer to photoinduced electron transfer
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03069E
_journal_year                    2023
_chemical_formula_sum            'C20 H15 Cd N3 O7'
_chemical_formula_weight         521.75
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-08-28 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                98.353(2)
_cell_angle_beta                 113.1100(10)
_cell_angle_gamma                96.380(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6549(7)
_cell_length_b                   10.4770(8)
_cell_length_c                   10.7029(8)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.448
_cell_measurement_theta_min      2.592
_cell_volume                     968.24(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11105
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.746
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4420
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0231
_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)+(0.0255P)²+0.5658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4214
_reflns_number_total             4420
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03069e2.cif
_cod_data_source_block           1
_cod_database_code               7714218
_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.
;
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 0.10054(2) 0.41762(2) 0.15501(2) 0.02538(6) Uani 1 1 d D . . . .
O1 O 0.09137(15) 0.83945(15) 0.64915(14) 0.0326(3) Uani 1 1 d . . . . .
O2 O 0.55951(17) 0.83799(17) 0.64597(15) 0.0372(3) Uani 1 1 d . . . . .
O3 O 0.32493(18) 0.37848(16) 0.14371(16) 0.0380(3) Uani 1 1 d . . . . .
O6 O 0.86908(16) 0.40274(15) -0.03189(16) 0.0343(3) Uani 1 1 d . . . . .
O5 O 0.84528(17) 0.36342(18) 0.15448(17) 0.0432(4) Uani 1 1 d . . . . .
O4 O 0.12240(17) 0.27710(18) -0.04430(17) 0.0420(4) Uani 1 1 d . . . . .
N3 N 0.32616(18) 0.83166(16) 0.65165(15) 0.0253(3) Uani 1 1 d . . . . .
O1W O 0.14514(19) 0.24911(18) 0.2773(2) 0.0474(4) Uani 1 1 d D . . . .
H1WA H 0.0735 0.2224 0.2998 0.071 Uiso 1 1 d DR U . . .
H1WB H 0.2118 0.2019 0.3090 0.071 Uiso 1 1 d DR U . . .
N1 N 0.1622(2) 0.59437(17) 0.32861(16) 0.0309(4) Uani 1 1 d . . . . .
N2 N 0.11787(19) 0.70614(17) 0.29062(16) 0.0290(3) Uani 1 1 d . . . . .
H2 H 0.0615 0.7108 0.2067 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4648(2) 0.96734(16) 0.92924(17) 0.0204(3) Uani 1 1 d . . . . .
C15 C 0.5223(2) 0.33841(18) 0.0159(2) 0.0260(4) Uani 1 1 d . . . . .
H15 H 0.5643 0.3674 0.1117 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3646(2) 0.30337(19) -0.0573(2) 0.0264(4) Uani 1 1 d . . . . .
C6 C 0.2292(2) 0.86462(18) 0.71591(18) 0.0242(4) Uani 1 1 d . . . . .
C10 C 0.3040(2) 0.93196(17) 0.86335(18) 0.0220(3) Uani 1 1 d . . . . .
C8 C 0.5580(2) 0.93915(17) 0.85884(18) 0.0222(3) Uani 1 1 d . . . . .
C16 C 0.6176(2) 0.33071(18) -0.0524(2) 0.0258(4) Uani 1 1 d . . . . .
C20 C 0.7875(2) 0.36863(18) 0.0298(2) 0.0270(4) Uani 1 1 d . . . . .
C13 C 0.2638(2) 0.3199(2) 0.0188(2) 0.0301(4) Uani 1 1 d . . . . .
C19 C 0.3025(2) 0.2585(2) -0.2002(2) 0.0361(5) Uani 1 1 d . . . . .
H19 H 0.1969 0.2338 -0.2499 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7145(2) 0.97598(19) 0.92554(19) 0.0271(4) Uani 1 1 d . . . . .
H12 H 0.7747 0.9577 0.8778 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4865(2) 0.86660(19) 0.71233(19) 0.0254(4) Uani 1 1 d . . . . .
C4 C 0.1713(2) 0.80855(19) 0.39790(19) 0.0273(4) Uani 1 1 d . . . . .
C2 C 0.2458(2) 0.6259(2) 0.4661(2) 0.0321(4) Uani 1 1 d . . . . .
C3 C 0.2535(2) 0.75933(19) 0.51142(18) 0.0259(4) Uani 1 1 d . . . . .
C11 C 0.2160(2) 0.95913(19) 0.93517(19) 0.0266(4) Uani 1 1 d . . . . .
H11 H 0.1100 0.9342 0.8908 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5548(2) 0.2873(2) -0.1955(2) 0.0356(5) Uani 1 1 d . . . . .
H17 H 0.6183 0.2831 -0.2419 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3978(3) 0.2505(3) -0.2689(2) 0.0417(5) Uani 1 1 d . . . . .
H18 H 0.3559 0.2202 -0.3646 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1398(3) 0.9416(2) 0.3837(3) 0.0473(6) Uani 1 1 d . . . . .
H5A H 0.2324 0.9988 0.3991 0.071 Uiso 1 1 calc R U . . .
H5B H 0.1025 0.9744 0.4508 0.071 Uiso 1 1 calc R U . . .
H5C H 0.0640 0.9383 0.2919 0.071 Uiso 1 1 calc R U . . .
C1 C 0.3132(4) 0.5284(3) 0.5490(3) 0.0615(8) Uani 1 1 d . . . . .
H1A H 0.2595 0.5112 0.6054 0.092 Uiso 1 1 calc R U . . .
H1B H 0.4194 0.5627 0.6076 0.092 Uiso 1 1 calc R U . . .
H1C H 0.3042 0.4484 0.4876 0.092 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'
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 Cd1 O3 107.04(6) . . ?
N1 Cd1 O6 114.72(6) . 1_455 ?
O3 Cd1 O6 126.13(5) . 1_455 ?
N1 Cd1 O1W 101.49(7) . . ?
O3 Cd1 O1W 80.32(6) . . ?
O6 Cd1 O1W 120.55(6) 1_455 . ?
N1 Cd1 O5 90.31(6) . 1_455 ?
O3 Cd1 O5 156.96(6) . 1_455 ?
O6 Cd1 O5 54.37(5) 1_455 1_455 ?
O1W Cd1 O5 81.47(6) . 1_455 ?
N1 Cd1 O6 80.17(6) . 2_665 ?
O3 Cd1 O6 83.28(5) . 2_665 ?
O6 Cd1 O6 72.38(6) 1_455 2_665 ?
O1W Cd1 O6 163.26(5) . 2_665 ?
O5 Cd1 O6 115.25(5) 1_455 2_665 ?
N1 Cd1 O4 156.40(6) . . ?
O3 Cd1 O4 54.29(5) . . ?
O6 Cd1 O4 75.17(5) 1_455 . ?
O1W Cd1 O4 90.04(6) . . ?
O5 Cd1 O4 111.90(6) 1_455 . ?
O6 Cd1 O4 83.02(5) 2_665 . ?
N1 Cd1 C13 131.34(7) . . ?
O3 Cd1 C13 27.35(6) . . ?
O6 Cd1 C13 99.59(6) 1_455 . ?
O1W Cd1 C13 88.23(6) . . ?
O5 Cd1 C13 138.34(6) 1_455 . ?
O6 Cd1 C13 78.60(5) 2_665 . ?
O4 Cd1 C13 27.41(6) . . ?
N1 Cd1 C20 104.67(6) . 1_455 ?
O3 Cd1 C20 147.38(6) . 1_455 ?
O6 Cd1 C20 27.42(5) 1_455 1_455 ?
O1W Cd1 C20 100.74(6) . 1_455 ?
O5 Cd1 C20 26.99(6) 1_455 1_455 ?
O6 Cd1 C20 94.85(5) 2_665 1_455 ?
O4 Cd1 C20 93.11(5) . 1_455 ?
C13 Cd1 C20 120.30(6) . 1_455 ?
C13 O3 Cd1 95.47(12) . . ?
C20 O6 Cd1 95.20(12) . 1_655 ?
C20 O6 Cd1 137.40(13) . 2_665 ?
Cd1 O6 Cd1 107.62(6) 1_655 2_665 ?
C20 O6 O6 136.12(15) . 2_765 ?
Cd1 O6 O6 56.93(5) 1_655 2_765 ?
Cd1 O6 O6 50.69(5) 2_665 2_765 ?
C20 O5 Cd1 88.67(12) . 1_655 ?
C13 O4 Cd1 85.81(13) . . ?
C7 N3 C6 125.53(15) . . ?
C7 N3 C3 117.84(15) . . ?
C6 N3 C3 116.61(15) . . ?
Cd1 O1W H1WA 114.4 . . ?
Cd1 O1W H1WB 141.1 . . ?
H1WA O1W H1WB 104.5 . . ?
C2 N1 N2 106.03(16) . . ?
C2 N1 Cd1 137.13(14) . . ?
N2 N1 Cd1 116.54(11) . . ?
C4 N2 N1 112.59(16) . . ?
C4 N2 H2 123.7 . . ?
N1 N2 H2 123.7 . . ?
C10 C9 C8 121.95(16) . . ?
C10 C9 C9 119.0(2) . 2_677 ?
C8 C9 C9 119.1(2) . 2_677 ?
C16 C15 C14 120.62(18) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C14 C19 119.46(18) . . ?
C15 C14 C13 119.30(18) . . ?
C19 C14 C13 121.19(18) . . ?
O1 C6 N3 119.73(16) . . ?
O1 C6 C10 123.52(17) . . ?
N3 C6 C10 116.74(16) . . ?
C11 C10 C9 120.68(16) . . ?
C11 C10 C6 119.76(16) . . ?
C9 C10 C6 119.56(16) . . ?
C12 C8 C9 120.60(16) . . ?
C12 C8 C7 119.67(16) . . ?
C9 C8 C7 119.71(16) . . ?
C15 C16 C17 119.69(18) . . ?
C15 C16 C20 119.31(17) . . ?
C17 C16 C20 120.99(17) . . ?
O5 C20 O6 121.56(18) . . ?
O5 C20 C16 120.05(17) . . ?
O6 C20 C16 118.37(18) . . ?
O5 C20 Cd1 64.34(11) . 1_655 ?
O6 C20 Cd1 57.37(10) . 1_655 ?
C16 C20 Cd1 173.15(14) . 1_655 ?
O3 C13 O4 122.31(19) . . ?
O3 C13 C14 118.23(18) . . ?
O4 C13 C14 119.45(19) . . ?
O3 C13 Cd1 57.18(10) . . ?
O4 C13 Cd1 66.78(11) . . ?
C14 C13 Cd1 164.82(14) . . ?
C18 C19 C14 120.05(19) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C8 C12 C11 120.39(17) . 2_677 ?
C8 C12 H12 119.8 . . ?
C11 C12 H12 119.8 2_677 . ?
O2 C7 N3 120.42(17) . . ?
O2 C7 C8 123.28(17) . . ?
N3 C7 C8 116.30(15) . . ?
N2 C4 C3 105.11(17) . . ?
N2 C4 C5 123.14(18) . . ?
C3 C4 C5 131.76(18) . . ?
N1 C2 C3 108.39(17) . . ?
N1 C2 C1 122.82(19) . . ?
C3 C2 C1 128.79(19) . . ?
C4 C3 C2 107.87(16) . . ?
C4 C3 N3 125.44(17) . . ?
C2 C3 N3 126.59(17) . . ?
C10 C11 C12 120.28(17) . 2_677 ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 2_677 . ?
C18 C17 C16 120.01(19) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
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 N1 2.2635(16) . ?
Cd1 O3 2.2945(15) . ?
Cd1 O6 2.3114(15) 1_455 ?
Cd1 O1W 2.3265(17) . ?
Cd1 O5 2.4644(16) 1_455 ?
Cd1 O6 2.5032(15) 2_665 ?
Cd1 O4 2.5045(17) . ?
Cd1 C13 2.718(2) . ?
Cd1 C20 2.7332(19) 1_455 ?
O1 C6 1.213(2) . ?
O2 C7 1.212(2) . ?
O3 C13 1.254(3) . ?
O6 C20 1.264(2) . ?
O6 Cd1 2.3114(15) 1_655 ?
O6 Cd1 2.5033(15) 2_665 ?
O6 O6 2.847(3) 2_765 ?
O5 C20 1.241(3) . ?
O5 Cd1 2.4644(16) 1_655 ?
O4 C13 1.255(3) . ?
N3 C7 1.403(2) . ?
N3 C6 1.406(2) . ?
N3 C3 1.430(2) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
N1 C2 1.339(2) . ?
N1 N2 1.354(2) . ?
N2 C4 1.338(2) . ?
N2 H2 0.8600 . ?
C9 C10 1.408(2) . ?
C9 C8 1.411(2) . ?
C9 C9 1.418(3) 2_677 ?
C15 C16 1.384(3) . ?
C15 C14 1.386(3) . ?
C15 H15 0.9300 . ?
C14 C19 1.389(3) . ?
C14 C13 1.503(3) . ?
C6 C10 1.476(2) . ?
C10 C11 1.377(3) . ?
C8 C12 1.373(3) . ?
C8 C7 1.483(2) . ?
C16 C17 1.388(3) . ?
C16 C20 1.498(3) . ?
C20 Cd1 2.7333(19) 1_655 ?
C19 C18 1.387(3) . ?
C19 H19 0.9300 . ?
C12 C11 1.398(3) 2_677 ?
C12 H12 0.9300 . ?
C4 C3 1.374(3) . ?
C4 C5 1.476(3) . ?
C2 C3 1.395(3) . ?
C2 C1 1.488(3) . ?
C11 C12 1.398(3) 2_677 ?
C11 H11 0.9300 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
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
C2 N1 N2 C4 0.8(2) . . . . ?
Cd1 N1 N2 C4 -174.01(13) . . . . ?
C16 C15 C14 C19 0.9(3) . . . . ?
C16 C15 C14 C13 -176.65(18) . . . . ?
C7 N3 C6 O1 173.25(18) . . . . ?
C3 N3 C6 O1 -5.1(3) . . . . ?
C7 N3 C6 C10 -5.4(3) . . . . ?
C3 N3 C6 C10 176.27(16) . . . . ?
C8 C9 C10 C11 179.10(17) . . . . ?
C9 C9 C10 C11 -0.6(3) 2_677 . . . ?
C8 C9 C10 C6 -0.7(3) . . . . ?
C9 C9 C10 C6 179.66(19) 2_677 . . . ?
O1 C6 C10 C11 5.7(3) . . . . ?
N3 C6 C10 C11 -175.64(17) . . . . ?
O1 C6 C10 C9 -174.50(18) . . . . ?
N3 C6 C10 C9 4.1(3) . . . . ?
C10 C9 C8 C12 179.39(17) . . . . ?
C9 C9 C8 C12 -0.9(3) 2_677 . . . ?
C10 C9 C8 C7 -1.9(3) . . . . ?
C9 C9 C8 C7 177.78(19) 2_677 . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C14 C15 C16 C20 -179.69(17) . . . . ?
Cd1 O5 C20 O6 -4.4(2) 1_655 . . . ?
Cd1 O5 C20 C16 174.06(16) 1_655 . . . ?
Cd1 O6 C20 O5 4.7(2) 1_655 . . . ?
Cd1 O6 C20 O5 -118.6(2) 2_665 . . . ?
O6 O6 C20 O5 -41.2(3) 2_765 . . . ?
Cd1 O6 C20 C16 -173.77(14) 1_655 . . . ?
Cd1 O6 C20 C16 63.0(3) 2_665 . . . ?
O6 O6 C20 C16 140.32(18) 2_765 . . . ?
Cd1 O6 C20 Cd1 -123.23(19) 2_665 . . 1_655 ?
O6 O6 C20 Cd1 -45.91(16) 2_765 . . 1_655 ?
C15 C16 C20 O5 24.4(3) . . . . ?
C17 C16 C20 O5 -155.2(2) . . . . ?
C15 C16 C20 O6 -157.13(18) . . . . ?
C17 C16 C20 O6 23.3(3) . . . . ?
Cd1 O3 C13 O4 -15.6(2) . . . . ?
Cd1 O3 C13 C14 163.18(15) . . . . ?
Cd1 O4 C13 O3 14.3(2) . . . . ?
Cd1 O4 C13 C14 -164.53(17) . . . . ?
C15 C14 C13 O3 7.8(3) . . . . ?
C19 C14 C13 O3 -169.7(2) . . . . ?
C15 C14 C13 O4 -173.40(18) . . . . ?
C19 C14 C13 O4 9.1(3) . . . . ?
C15 C14 C13 Cd1 76.0(6) . . . . ?
C19 C14 C13 Cd1 -101.5(6) . . . . ?
C15 C14 C19 C18 -0.8(3) . . . . ?
C13 C14 C19 C18 176.7(2) . . . . ?
C9 C8 C12 C11 0.7(3) . . . 2_677 ?
C7 C8 C12 C11 -178.04(18) . . . 2_677 ?
C6 N3 C7 O2 -176.88(19) . . . . ?
C3 N3 C7 O2 1.4(3) . . . . ?
C6 N3 C7 C8 2.9(3) . . . . ?
C3 N3 C7 C8 -178.77(16) . . . . ?
C12 C8 C7 O2 -0.6(3) . . . . ?
C9 C8 C7 O2 -179.29(19) . . . . ?
C12 C8 C7 N3 179.60(17) . . . . ?
C9 C8 C7 N3 0.9(3) . . . . ?
N1 N2 C4 C3 -0.5(2) . . . . ?
N1 N2 C4 C5 179.7(2) . . . . ?
N2 N1 C2 C3 -0.7(2) . . . . ?
Cd1 N1 C2 C3 172.45(15) . . . . ?
N2 N1 C2 C1 178.5(3) . . . . ?
Cd1 N1 C2 C1 -8.3(4) . . . . ?
N2 C4 C3 C2 0.1(2) . . . . ?
C5 C4 C3 C2 179.8(2) . . . . ?
N2 C4 C3 N3 -176.70(18) . . . . ?
C5 C4 C3 N3 3.0(4) . . . . ?
N1 C2 C3 C4 0.4(2) . . . . ?
C1 C2 C3 C4 -178.7(3) . . . . ?
N1 C2 C3 N3 177.14(18) . . . . ?
C1 C2 C3 N3 -2.0(4) . . . . ?
C7 N3 C3 C4 -107.0(2) . . . . ?
C6 N3 C3 C4 71.4(3) . . . . ?
C7 N3 C3 C2 76.8(3) . . . . ?
C6 N3 C3 C2 -104.8(2) . . . . ?
C9 C10 C11 C12 0.9(3) . . . 2_677 ?
C6 C10 C11 C12 -179.38(18) . . . 2_677 ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C20 C16 C17 C18 178.8(2) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C14 C19 C18 C17 -0.1(4) . . . . ?
