#------------------------------------------------------------------------------
#$Date: 2023-07-30 01:51:25 +0300 (Sun, 30 Jul 2023) $
#$Revision: 285391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/35/7713592.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_7713592
loop_
_publ_author_name
'Kang, Ming'
'Gao, Bohong'
'Zhang, Shimin'
'Hao, Pengfei'
'Li, Gao-Peng'
'Shen, Junju'
'Fu, Yunlong'
_publ_section_title
;
 The effect of conjugation degree of aromatic carboxylic acids on
 electronic and photo-responsive behaviors of naphthalenediimide-based
 coordination polymers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01662E
_journal_year                    2023
_chemical_formula_moiety         'C42 H26 Cd N4 O8'
_chemical_formula_sum            'C42 H26 Cd N4 O8'
_chemical_formula_weight         827.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-05-16 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.109(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2689(9)
_cell_length_b                   8.7100(5)
_cell_length_c                   26.6400(15)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.67
_cell_volume                     3537.7(4)
_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, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            21567
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         2.693
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       plack
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0308
_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)+(0.0385P)²+2.9366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3908
_reflns_number_total             4384
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01662e2.cif
_cod_data_source_block           aa_CCDC2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7713592
_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   0.960
_shelx_estimated_absorpt_t_min   0.854
_olex2_refinement_description
;
1. Restrained distances
 C21-C21_$2
 1.36 with sigma of 0.01
 C21A-C21A_$2
 1.36 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
3. Others
 Sof(C21A)=Sof(H21A)=1-FVAR(1)
 Sof(C21)=Sof(H21)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C12(H12), C13(H13), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C21A(H21A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cd1 Cd 0.5000 0.78438(2) 0.2500 0.03907(8) Uani 1 2 d S T P . .
C1 C 0.35168(15) 0.5348(3) 0.26746(8) 0.0481(5) Uani 1 1 d . . . . .
H1 H 0.3333 0.6056 0.2908 0.058 Uiso 1 1 calc R U . . .
C2 C 0.32390(16) 0.3857(3) 0.27068(9) 0.0546(6) Uani 1 1 d . . . . .
H2 H 0.2869 0.3562 0.2955 0.065 Uiso 1 1 calc R U . . .
C3 C 0.35165(16) 0.2804(3) 0.23655(9) 0.0486(5) Uani 1 1 d . . . . .
H3 H 0.3353 0.1779 0.2389 0.058 Uiso 1 1 calc R U . . .
C4 C 0.40398(13) 0.3276(2) 0.19860(7) 0.0370(4) Uani 1 1 d . . . . .
C5 C 0.42802(13) 0.4798(2) 0.19787(7) 0.0397(4) Uani 1 1 d . . . . .
H5 H 0.4626 0.5131 0.1723 0.048 Uiso 1 1 calc R U . . .
C6 C 0.43566(15) 0.2176(3) 0.15976(8) 0.0446(5) Uani 1 1 d . . . . .
H6A H 0.4962 0.2407 0.1535 0.054 Uiso 1 1 calc R U . . .
H6B H 0.4334 0.1137 0.1727 0.054 Uiso 1 1 calc R U . . .
C7 C 0.41207(15) 0.3189(3) 0.07380(8) 0.0455(5) Uani 1 1 d . . . . .
C8 C 0.35719(14) 0.3231(3) 0.02605(8) 0.0446(5) Uani 1 1 d . . . . .
C9 C 0.27616(14) 0.2454(2) 0.02251(8) 0.0386(4) Uani 1 1 d . . . . .
C10 C 0.24675(14) 0.1601(3) 0.06320(8) 0.0429(5) Uani 1 1 d . . . . .
C11 C 0.30255(15) 0.1477(3) 0.11012(8) 0.0459(5) Uani 1 1 d . . . . .
C12 C 0.16749(17) 0.0868(3) 0.05926(9) 0.0587(7) Uani 1 1 d . . . . .
H12 H 0.1479 0.0317 0.0864 0.070 Uiso 1 1 calc R U . . .
C13 C 0.11612(16) 0.0950(4) 0.01448(9) 0.0616(7) Uani 1 1 d . . . . .
H13 H 0.0626 0.0439 0.0120 0.074 Uiso 1 1 calc R U . . .
C14 C 0.57759(17) 0.9052(3) 0.17224(9) 0.0494(6) Uani 1 1 d . . . . .
C15 C 0.62256(19) 0.9812(3) 0.13022(9) 0.0578(7) Uani 1 1 d . U . . .
C16 C 0.7018(2) 1.0544(4) 0.13967(13) 0.0773(9) Uani 1 1 d . U . . .
H16 H 0.7288 1.0520 0.1718 0.093 Uiso 1 1 calc R U . . .
C17 C 0.7414(3) 1.1314(4) 0.10142(16) 0.1017(13) Uani 1 1 d . U . . .
H17 H 0.7952 1.1792 0.1081 0.122 Uiso 1 1 calc R U . . .
C18 C 0.7026(3) 1.1386(4) 0.05384(16) 0.1045(15) Uani 1 1 d . U . . .
C19 C 0.6241(3) 1.0635(5) 0.04449(13) 0.1017(14) Uani 1 1 d . U . . .
H19 H 0.5974 1.0663 0.0123 0.122 Uiso 1 1 calc R U . . .
C20 C 0.5834(2) 0.9825(4) 0.08253(11) 0.0791(9) Uani 1 1 d . U . . .
H20 H 0.5309 0.9307 0.0755 0.095 Uiso 1 1 calc R U . . .
C21 C 0.7645(5) 1.2335(9) 0.02346(17) 0.066(2) Uani 0.529(13) 1 d D U P A 1
H21 H 0.8189 1.2665 0.0367 0.079 Uiso 0.529(13) 1 calc R U P A 1
N1 N 0.40423(12) 0.5824(2) 0.23198(7) 0.0438(4) Uani 1 1 d . . . . .
N2 N 0.38212(12) 0.2270(2) 0.11200(7) 0.0418(4) Uani 1 1 d . . . . .
O1 O 0.60561(13) 0.9313(2) 0.21640(7) 0.0631(5) Uani 1 1 d . . . . .
O2 O 0.51292(15) 0.8221(3) 0.16274(7) 0.0708(6) Uani 1 1 d . . . . .
O3 O 0.28128(12) 0.0725(2) 0.14573(6) 0.0645(5) Uani 1 1 d . . . . .
O4 O 0.47944(11) 0.3903(3) 0.07969(7) 0.0667(5) Uani 1 1 d . . . . .
C21A C 0.7129(4) 1.2101(8) 0.0008(4) 0.074(3) Uani 0.471(13) 1 d D . P A 2
H21A H 0.6724 1.1985 -0.0263 0.089 Uiso 0.471(13) 1 calc R U P A 2
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
C14 Cd1 C14 133.35(10) 2_655 . ?
N1 Cd1 C14 116.19(7) 2_655 2_655 ?
N1 Cd1 C14 99.14(6) . 2_655 ?
N1 Cd1 C14 116.19(7) . . ?
N1 Cd1 C14 99.14(6) 2_655 . ?
N1 Cd1 N1 81.44(10) 2_655 . ?
N1 Cd1 O2 89.27(7) 2_655 2_655 ?
N1 Cd1 O2 102.90(7) . 2_655 ?
N1 Cd1 O2 89.27(7) . . ?
N1 Cd1 O2 102.90(7) 2_655 . ?
O1 Cd1 C14 28.01(7) 2_655 2_655 ?
O1 Cd1 C14 28.01(7) . . ?
O1 Cd1 C14 115.99(7) 2_655 . ?
O1 Cd1 C14 115.99(7) . 2_655 ?
O1 Cd1 N1 142.70(6) 2_655 2_655 ?
O1 Cd1 N1 93.19(7) 2_655 . ?
O1 Cd1 N1 142.70(6) . . ?
O1 Cd1 N1 93.19(7) . 2_655 ?
O1 Cd1 O1 111.68(10) 2_655 . ?
O1 Cd1 O2 113.97(7) 2_655 . ?
O1 Cd1 O2 55.80(7) . . ?
O1 Cd1 O2 113.96(7) . 2_655 ?
O1 Cd1 O2 55.80(7) 2_655 2_655 ?
O2 Cd1 C14 140.78(8) . 2_655 ?
O2 Cd1 C14 27.79(7) 2_655 2_655 ?
O2 Cd1 C14 27.78(7) . . ?
O2 Cd1 C14 140.78(8) 2_655 . ?
O2 Cd1 O2 164.04(11) 2_655 . ?
C2 C1 H1 118.8 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(2) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C6 122.1(2) . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 C6 120.43(19) . . ?
C4 C5 H5 118.3 . . ?
N1 C5 C4 123.46(19) . . ?
N1 C5 H5 118.3 . . ?
C4 C6 H6A 109.2 . . ?
C4 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C6 C4 111.88(17) . . ?
N2 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
N2 C7 C8 116.62(18) . . ?
O4 C7 C8 122.5(2) . . ?
O4 C7 N2 120.9(2) . . ?
C9 C8 C7 119.87(19) . . ?
C13 C8 C7 120.55(19) 7 . ?
C13 C8 C9 119.6(2) 7 . ?
C9 C9 C8 119.1(2) 7 . ?
C9 C9 C10 119.7(2) 7 . ?
C10 C9 C8 121.2(2) . . ?
C9 C10 C11 119.77(18) . . ?
C12 C10 C9 120.4(2) . . ?
C12 C10 C11 119.9(2) . . ?
N2 C11 C10 117.05(19) . . ?
O3 C11 C10 122.4(2) . . ?
O3 C11 N2 120.6(2) . . ?
C10 C12 H12 120.1 . . ?
C10 C12 C13 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 121.5(2) 7 . ?
C8 C13 H13 119.3 7 . ?
C12 C13 H13 119.3 . . ?
C15 C14 Cd1 176.75(19) . . ?
O1 C14 Cd1 58.88(11) . . ?
O1 C14 C15 118.4(2) . . ?
O2 C14 Cd1 62.88(12) . . ?
O2 C14 C15 119.8(2) . . ?
O2 C14 O1 121.8(2) . . ?
C16 C15 C14 120.1(3) . . ?
C20 C15 C14 120.0(3) . . ?
C20 C15 C16 119.9(3) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 118.3(3) . . ?
C17 C18 C21 105.5(5) . . ?
C17 C18 C21A 142.7(5) . . ?
C19 C18 C21 136.2(5) . . ?
C19 C18 C21A 98.9(4) . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.5(4) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C19 118.9(4) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C18 C21 H21 122.2 . . ?
C21 C21 C18 115.6(10) 7_675 . ?
C21 C21 H21 122.2 7_675 . ?
C1 N1 Cd1 118.93(14) . . ?
C1 N1 C5 117.88(19) . . ?
C5 N1 Cd1 117.09(14) . . ?
C7 N2 C6 118.26(18) . . ?
C7 N2 C11 125.34(19) . . ?
C11 N2 C6 116.32(18) . . ?
C14 O1 Cd1 93.10(15) . . ?
C14 O2 Cd1 89.34(14) . . ?
C18 C21A H21A 124.3 . . ?
C21A C21A C18 111.4(11) 7_675 . ?
C21A C21A H21A 124.3 7_675 . ?
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 C14 2.659(2) . ?
Cd1 C14 2.659(2) 2_655 ?
Cd1 N1 2.3209(18) 2_655 ?
Cd1 N1 2.3210(18) . ?
Cd1 O1 2.2796(17) . ?
Cd1 O1 2.2795(17) 2_655 ?
Cd1 O2 2.3665(18) 2_655 ?
Cd1 O2 2.3666(18) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(4) . ?
C1 N1 1.339(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(3) . ?
C4 C5 1.376(3) . ?
C4 C6 1.509(3) . ?
C5 H5 0.9300 . ?
C5 N1 1.339(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N2 1.477(3) . ?
C7 C8 1.485(3) . ?
C7 N2 1.391(3) . ?
C7 O4 1.205(3) . ?
C8 C9 1.409(3) . ?
C8 C13 1.374(3) 7 ?
C9 C9 1.407(4) 7 ?
C9 C10 1.408(3) . ?
C10 C11 1.478(3) . ?
C10 C12 1.367(3) . ?
C11 N2 1.396(3) . ?
C11 O3 1.211(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(3) . ?
C13 C8 1.374(3) 7 ?
C13 H13 0.9300 . ?
C14 C15 1.499(3) . ?
C14 O1 1.251(3) . ?
C14 O2 1.239(3) . ?
C15 C16 1.379(4) . ?
C15 C20 1.375(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(6) . ?
C18 C19 1.376(6) . ?
C18 C21 1.521(9) . ?
C18 C21A 1.560(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.407(4) . ?
C20 H20 0.9300 . ?
C21 C21 1.334(8) 7_675 ?
C21 H21 0.9300 . ?
C21A C21A 1.332(9) 7_675 ?
C21A H21A 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O3 0.93 2.51 3.176(3) 128.3 4
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
C1 C2 C3 C4 -2.5(4) . . . . ?
C2 C1 N1 Cd1 -150.0(2) . . . . ?
C2 C1 N1 C5 1.8(3) . . . . ?
C2 C3 C4 C5 1.8(3) . . . . ?
C2 C3 C4 C6 -179.4(2) . . . . ?
C3 C4 C5 N1 0.7(3) . . . . ?
C3 C4 C6 N2 99.8(2) . . . . ?
C4 C5 N1 Cd1 149.77(17) . . . . ?
C4 C5 N1 C1 -2.5(3) . . . . ?
C4 C6 N2 C7 96.3(2) . . . . ?
C4 C6 N2 C11 -80.5(2) . . . . ?
C5 C4 C6 N2 -81.5(2) . . . . ?
C6 C4 C5 N1 -178.11(19) . . . . ?
C7 C8 C9 C9 178.1(2) . . . 7 ?
C7 C8 C9 C10 -1.6(3) . . . . ?
C8 C7 N2 C6 178.94(19) . . . . ?
C8 C7 N2 C11 -4.5(3) . . . . ?
C8 C9 C10 C11 -1.7(3) . . . . ?
C8 C9 C10 C12 179.3(2) . . . . ?
C9 C9 C10 C11 178.7(2) 7 . . . ?
C9 C9 C10 C12 -0.3(4) 7 . . . ?
C9 C10 C11 N2 1.9(3) . . . . ?
C9 C10 C11 O3 -178.1(2) . . . . ?
C9 C10 C12 C13 0.9(4) . . . . ?
C10 C11 N2 C6 178.00(19) . . . . ?
C10 C11 N2 C7 1.4(3) . . . . ?
C10 C12 C13 C8 -0.7(5) . . . 7 ?
C11 C10 C12 C13 -178.2(3) . . . . ?
C12 C10 C11 N2 -179.1(2) . . . . ?
C12 C10 C11 O3 0.9(4) . . . . ?
C13 C8 C9 C9 -0.5(4) 7 . . 7 ?
C13 C8 C9 C10 179.8(2) 7 . . . ?
C14 C15 C16 C17 -176.7(3) . . . . ?
C14 C15 C20 C19 175.7(3) . . . . ?
C15 C14 O1 Cd1 177.99(18) . . . . ?
C15 C14 O2 Cd1 -177.97(19) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C16 C15 C20 C19 -2.1(4) . . . . ?
C16 C17 C18 C19 -1.8(5) . . . . ?
C16 C17 C18 C21 179.1(4) . . . . ?
C16 C17 C18 C21A 175.8(6) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C17 C18 C21 C21 -174.4(7) . . . 7_675 ?
C17 C18 C21A C21A 3.2(13) . . . 7_675 ?
C18 C19 C20 C15 1.1(5) . . . . ?
C19 C18 C21 C21 6.7(11) . . . 7_675 ?
C19 C18 C21A C21A -179.0(8) . . . 7_675 ?
C20 C15 C16 C17 1.1(4) . . . . ?
C21 C18 C19 C20 179.5(5) . . . . ?
N1 C1 C2 C3 0.7(4) . . . . ?
N2 C7 C8 C9 4.5(3) . . . . ?
N2 C7 C8 C13 -176.9(2) . . . 7 ?
O1 C14 C15 C16 11.6(4) . . . . ?
O1 C14 C15 C20 -166.2(3) . . . . ?
O1 C14 O2 Cd1 0.2(2) . . . . ?
O2 C14 C15 C16 -170.2(2) . . . . ?
O2 C14 C15 C20 12.1(4) . . . . ?
O2 C14 O1 Cd1 -0.2(3) . . . . ?
O3 C11 N2 C6 -2.0(3) . . . . ?
O3 C11 N2 C7 -178.6(2) . . . . ?
O4 C7 C8 C9 -175.8(2) . . . . ?
O4 C7 C8 C13 2.8(4) . . . 7 ?
O4 C7 N2 C6 -0.8(3) . . . . ?
O4 C7 N2 C11 175.7(2) . . . . ?
C21A C18 C19 C20 -177.7(4) . . . . ?
