#------------------------------------------------------------------------------
#$Date: 2020-05-23 04:33:24 +0300 (Sat, 23 May 2020) $
#$Revision: 252295 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240570.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_7240570
loop_
_publ_author_name
'Liu, Qing'
'Tan, Jing-Yi'
'Zhang, Jian-Yong'
'Zhang, Na'
'Deng, Wei'
_publ_section_title
;
 R-Substituent induced structural diversity, synergistic effect and highly
 selective luminescence sensing for Fe3+ detection by post-synthetically
 modified Cd-MOFs
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00476F
_journal_year                    2020
_chemical_formula_sum            'C26 H21 Cd N6 O7.5'
_chemical_formula_weight         649.89
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-19 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 141.282(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.2258(13)
_cell_length_b                   13.1165(6)
_cell_length_c                   27.3081(15)
_cell_measurement_reflns_used    4484
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.042
_cell_measurement_theta_min      3.193
_cell_volume                     5203.5(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0406
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10727
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.001
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_min         2.900
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.95439
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       rod
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0383
_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)+(0.0292P)²+7.5206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3655
_reflns_number_total             4584
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00476f2.cif
_cod_data_source_block           3
_cod_original_cell_volume        5203.5(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26 H21 Cd N6 O7.50'
_cod_database_code               7240570
_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_min   0.841
_shelx_estimated_absorpt_t_max   0.931
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 0.13148(2) 0.02086(2) 0.10988(2) 0.02513(10) Uani 1 1 d . . . . .
O1 O 0.27612(18) -0.0362(2) 0.24380(15) 0.0429(8) Uani 1 1 d . U . . .
O3 O 0.57372(18) 0.3442(2) 0.53397(15) 0.0453(8) Uani 1 1 d . U . . .
O4 O 0.44409(18) 0.3867(2) 0.41039(15) 0.0401(7) Uani 1 1 d . U . . .
O2 O 0.26271(17) 0.1201(2) 0.20717(15) 0.0405(7) Uani 1 1 d . U . . .
O5 O 0.6113(3) -0.0288(3) 0.5230(2) 0.0713(14) Uani 1 1 d . . . . .
N4 N 0.1216(2) 0.1907(3) 0.35658(18) 0.0339(8) Uani 1 1 d . . . . .
N6 N 0.1146(2) 0.3496(3) 0.31165(18) 0.0349(8) Uani 1 1 d . . . . .
N5 N 0.1303(2) 0.3430(3) 0.40793(19) 0.0353(8) Uani 1 1 d . . . . .
N1 N 0.0967(2) 0.0998(3) 0.16191(17) 0.0323(8) Uani 1 1 d . . . . .
C9 C 0.1143(2) 0.2487(3) 0.3116(2) 0.0312(10) Uani 1 1 d . . . . .
C12 C 0.1072(2) 0.1964(3) 0.2589(2) 0.0308(10) Uani 1 1 d . . . . .
C16 C 0.1102(3) 0.2514(4) 0.2181(3) 0.0388(11) Uani 1 1 d . . . . .
C13 C 0.0978(3) 0.0918(4) 0.2497(2) 0.0409(11) Uani 1 1 d . . . . .
H13A H 0.0950 0.0523 0.2761 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1045(3) 0.2005(4) 0.1701(3) 0.0393(11) Uani 1 1 d . . . . .
C17 C 0.1365(2) 0.1823(3) 0.4540(2) 0.0287(9) Uani 1 1 d . . . . .
C14 C 0.0927(3) 0.0472(3) 0.2009(2) 0.0402(11) Uani 1 1 d . . . . .
H14A H 0.0862 -0.0233 0.1948 0.048 Uiso 1 1 calc R U . . .
C10 C 0.1233(2) 0.3934(3) 0.3611(2) 0.0321(10) Uani 1 1 d . . . . .
C11 C 0.1288(2) 0.2418(3) 0.4032(2) 0.0300(9) Uani 1 1 d . . . . .
C22 C 0.1266(3) 0.5060(3) 0.3649(3) 0.0421(11) Uani 1 1 d . . . . .
C2 C 0.3948(2) 0.0837(3) 0.3421(2) 0.0323(10) Uani 1 1 d . . . . .
C7 C 0.4095(2) 0.1852(3) 0.3629(2) 0.0319(10) Uani 1 1 d . . . . .
H7A H 0.3651 0.2335 0.3255 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4628(3) 0.0122(4) 0.3973(2) 0.0386(11) Uani 1 1 d . . . . .
C6 C 0.4900(2) 0.2153(3) 0.4392(2) 0.0274(9) Uani 1 1 d . . . . .
C5 C 0.5578(3) 0.1440(3) 0.4939(2) 0.0335(10) Uani 1 1 d . . . . .
C4 C 0.5443(3) 0.0437(3) 0.4717(2) 0.0393(11) Uani 1 1 d . . . . .
C1 C 0.3057(3) 0.0528(4) 0.2593(2) 0.0357(10) Uani 1 1 d . . . . .
C8 C 0.5036(2) 0.3245(3) 0.4630(2) 0.0289(9) Uani 1 1 d . . . . .
C18 C 0.1441(2) 0.2299(3) 0.5042(2) 0.0337(10) Uani 1 1 d . . . . .
H18A H 0.1454 0.3006 0.5071 0.040 Uiso 1 1 calc R U . . .
C19 C 0.1496(2) 0.1717(3) 0.5493(2) 0.0353(10) Uani 1 1 d . . . . .
H19A H 0.1559 0.2048 0.5834 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1360(3) 0.0766(3) 0.4529(2) 0.0345(10) Uani 1 1 d . . . . .
H21A H 0.1331 0.0414 0.4215 0.041 Uiso 1 1 calc R U . . .
N3 N 0.1376(5) 0.7173(4) 0.3740(4) 0.103(2) Uani 1 1 d . . . . .
C23 C 0.1208(4) 0.5622(4) 0.3187(3) 0.0593(14) Uani 1 1 d . . . . .
H23A H 0.1124 0.5302 0.2831 0.071 Uiso 1 1 calc R U . . .
C26 C 0.1376(4) 0.5577(5) 0.4152(4) 0.0648(16) Uani 1 1 d . . . . .
C25 C 0.1427(6) 0.6623(5) 0.4177(5) 0.103(3) Uani 1 1 d . . . . .
C24 C 0.1277(5) 0.6668(5) 0.3261(4) 0.087(2) Uani 1 1 d . . . . .
H24A H 0.1251 0.7039 0.2954 0.104 Uiso 1 1 calc R U . . .
C20 C 0.1398(3) 0.0251(3) 0.4989(2) 0.0367(10) Uani 1 1 d . . . . .
H20A H 0.1376 -0.0458 0.4964 0.044 Uiso 1 1 calc R U . . .
N2 N 0.1464(2) 0.0695(3) 0.54687(17) 0.0320(8) Uani 1 1 d . . . . .
O6 O 0.2589(3) 0.3373(4) 0.1933(3) 0.0847(12) Uani 1 1 d D U . . .
O7 O 0.2801(4) 0.4171(4) 0.1176(3) 0.1233(18) Uani 1 1 d D U . . .
O8 O 0.4456(9) 0.4098(11) 0.1866(7) 0.206(6) Uani 0.5 1 d . U P . .
H15A H 0.102(2) 0.237(3) 0.138(2) 0.031(11) Uiso 1 1 d . . . . .
H26A H 0.139(3) 0.524(4) 0.446(3) 0.070(16) Uiso 1 1 d . . . . .
H3A H 0.452(2) -0.057(3) 0.3847(19) 0.027(10) Uiso 1 1 d . . . . .
H5A H 0.615(3) 0.163(3) 0.544(2) 0.045(12) Uiso 1 1 d . . . . .
H25A H 0.150(4) 0.695(5) 0.452(4) 0.12(3) Uiso 1 1 d . . . . .
H16A H 0.120(3) 0.310(3) 0.225(2) 0.047(15) Uiso 1 1 d . . . . .
HW6A H 0.239(5) 0.383(5) 0.201(5) 0.16(4) Uiso 1 1 d D . . . .
HW6B H 0.249(5) 0.398(3) 0.175(4) 0.11(3) Uiso 1 1 d D . . . .
H5B H 0.644(4) -0.003(5) 0.553(3) 0.07(3) Uiso 1 1 d . . . . .
HW8A H 0.5000 0.408(5) 0.2500 0.045(17) Uiso 1 2 d S . P . .
HW7A H 0.3406(17) 0.412(3) 0.143(2) 0.036(12) Uiso 1 1 d D . . . .
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'
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'
H H 0.0000 0.0000 '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
O3 Cd1 O4 127.94(10) 8_455 4_545 ?
O3 Cd1 O2 85.33(10) 8_455 . ?
O4 Cd1 O2 143.33(10) 4_545 . ?
O3 Cd1 N2 92.62(11) 8_455 6 ?
O4 Cd1 N2 87.55(11) 4_545 6 ?
O2 Cd1 N2 108.14(10) . 6 ?
O3 Cd1 N1 88.33(11) 8_455 . ?
O4 Cd1 N1 85.56(11) 4_545 . ?
O2 Cd1 N1 79.91(10) . . ?
N2 Cd1 N1 171.94(11) 6 . ?
O3 Cd1 O1 139.75(10) 8_455 . ?
O4 Cd1 O1 91.52(10) 4_545 . ?
O2 Cd1 O1 54.51(10) . . ?
N2 Cd1 O1 97.24(10) 6 . ?
N1 Cd1 O1 87.13(10) . . ?
O3 Cd1 C1 112.72(13) 8_455 . ?
O4 Cd1 C1 117.07(12) 4_545 . ?
O2 Cd1 C1 27.40(12) . . ?
N2 Cd1 C1 106.32(11) 6 . ?
N1 Cd1 C1 80.61(11) . . ?
O1 Cd1 C1 27.26(11) . . ?
C1 O1 Cd1 88.4(2) . . ?
C8 O3 Cd1 136.5(3) . 8_556 ?
C8 O4 Cd1 139.2(3) . 4 ?
C1 O2 Cd1 94.3(3) . . ?
C4 O5 H5B 103(6) . . ?
C11 N4 C9 115.0(4) . . ?
C9 N6 C10 115.4(4) . . ?
C10 N5 C11 115.3(4) . . ?
C15 N1 C14 117.6(4) . . ?
C15 N1 Cd1 118.4(3) . . ?
C14 N1 Cd1 121.7(3) . . ?
N6 C9 N4 124.8(4) . . ?
N6 C9 C12 117.3(4) . . ?
N4 C9 C12 117.8(4) . . ?
C16 C12 C13 118.4(4) . . ?
C16 C12 C9 120.4(4) . . ?
C13 C12 C9 121.1(4) . . ?
C12 C16 C15 119.1(5) . . ?
C12 C16 H16A 120(4) . . ?
C15 C16 H16A 120(4) . . ?
C14 C13 C12 118.7(4) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
N1 C15 C16 122.8(4) . . ?
N1 C15 H15A 116(2) . . ?
C16 C15 H15A 121(2) . . ?
C18 C17 C21 117.7(4) . . ?
C18 C17 C11 121.3(4) . . ?
C21 C17 C11 121.0(4) . . ?
N1 C14 C13 123.2(4) . . ?
N1 C14 H14A 118.4 . . ?
C13 C14 H14A 118.4 . . ?
N6 C10 N5 124.6(4) . . ?
N6 C10 C22 117.4(4) . . ?
N5 C10 C22 118.0(4) . . ?
N4 C11 N5 124.8(4) . . ?
N4 C11 C17 117.8(4) . . ?
N5 C11 C17 117.4(4) . . ?
C26 C22 C23 117.7(5) . . ?
C26 C22 C10 121.6(4) . . ?
C23 C22 C10 120.7(4) . . ?
C7 C2 C3 119.8(3) . . ?
C7 C2 C1 119.2(4) . . ?
C3 C2 C1 121.0(4) . . ?
C2 C7 C6 120.3(3) . . ?
C2 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3A 120(2) . . ?
C2 C3 H3A 120(2) . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 C8 120.3(3) . . ?
C5 C6 C8 120.0(3) . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5A 119(3) . . ?
C6 C5 H5A 121(3) . . ?
C3 C4 O5 117.3(4) . . ?
C3 C4 C5 121.1(4) . . ?
O5 C4 C5 121.6(4) . . ?
O1 C1 O2 122.1(4) . . ?
O1 C1 C2 120.6(4) . . ?
O2 C1 C2 117.3(4) . . ?
O1 C1 Cd1 64.4(2) . . ?
O2 C1 Cd1 58.3(2) . . ?
C2 C1 Cd1 170.6(3) . . ?
O4 C8 O3 126.0(4) . . ?
O4 C8 C6 117.3(3) . . ?
O3 C8 C6 116.7(3) . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
N2 C19 C18 123.4(4) . . ?
N2 C19 H19A 118.3 . . ?
C18 C19 H19A 118.3 . . ?
C20 C21 C17 118.8(4) . . ?
C20 C21 H21A 120.6 . . ?
C17 C21 H21A 120.6 . . ?
C24 N3 C25 116.5(6) . . ?
C22 C23 C24 118.8(5) . . ?
C22 C23 H23A 120.6 . . ?
C24 C23 H23A 120.6 . . ?
C22 C26 C25 119.1(6) . . ?
C22 C26 H26A 121(3) . . ?
C25 C26 H26A 119(3) . . ?
N3 C25 C26 123.9(6) . . ?
N3 C25 H25A 119(4) . . ?
C26 C25 H25A 117(4) . . ?
N3 C24 C23 124.0(6) . . ?
N3 C24 H24A 118.0 . . ?
C23 C24 H24A 118.0 . . ?
N2 C20 C21 124.3(4) . . ?
N2 C20 H20A 117.8 . . ?
C21 C20 H20A 117.8 . . ?
C20 N2 C19 116.5(4) . . ?
C20 N2 Cd1 122.5(3) . 6_556 ?
C19 N2 Cd1 120.5(3) . 6_556 ?
HW6A O6 HW6B 63(6) . . ?
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 O3 2.211(3) 8_455 ?
Cd1 O4 2.228(3) 4_545 ?
Cd1 O2 2.326(3) . ?
Cd1 N2 2.327(3) 6 ?
Cd1 N1 2.352(3) . ?
Cd1 O1 2.459(3) . ?
Cd1 C1 2.727(4) . ?
O1 C1 1.250(5) . ?
O3 C8 1.245(4) . ?
O3 Cd1 2.211(3) 8_556 ?
O4 C8 1.242(4) . ?
O4 Cd1 2.228(3) 4 ?
O2 C1 1.259(5) . ?
O5 C4 1.374(5) . ?
O5 H5B 0.62(5) . ?
N4 C11 1.328(5) . ?
N4 C9 1.337(5) . ?
N6 C9 1.324(5) . ?
N6 C10 1.331(5) . ?
N5 C10 1.331(5) . ?
N5 C11 1.333(5) . ?
N1 C15 1.329(5) . ?
N1 C14 1.333(5) . ?
C9 C12 1.485(5) . ?
C12 C16 1.374(6) . ?
C12 C13 1.381(6) . ?
C16 C15 1.379(6) . ?
C16 H16A 0.78(4) . ?
C13 C14 1.373(6) . ?
C13 H13A 0.9300 . ?
C15 H15A 0.96(4) . ?
C17 C18 1.385(5) . ?
C17 C21 1.387(5) . ?
C17 C11 1.478(5) . ?
C14 H14A 0.9300 . ?
C10 C22 1.478(6) . ?
C22 C26 1.367(6) . ?
C22 C23 1.373(6) . ?
C2 C7 1.382(5) . ?
C2 C3 1.389(6) . ?
C2 C1 1.503(5) . ?
C7 C6 1.382(5) . ?
C7 H7A 0.9300 . ?
C3 C4 1.372(6) . ?
C3 H3A 0.93(4) . ?
C6 C5 1.385(5) . ?
C6 C8 1.501(5) . ?
C5 C4 1.377(6) . ?
C5 H5A 0.93(4) . ?
C18 C19 1.368(5) . ?
C18 H18A 0.9300 . ?
C19 N2 1.342(5) . ?
C19 H19A 0.9300 . ?
C21 C20 1.366(5) . ?
C21 H21A 0.9300 . ?
N3 C24 1.315(7) . ?
N3 C25 1.320(8) . ?
C23 C24 1.379(7) . ?
C23 H23A 0.9300 . ?
C26 C25 1.375(8) . ?
C26 H26A 0.94(5) . ?
C25 H25A 0.92(6) . ?
C24 H24A 0.9300 . ?
C20 N2 1.329(5) . ?
C20 H20A 0.9300 . ?
N2 Cd1 2.327(3) 6_556 ?
O6 HW6A 0.86(2) . ?
O6 HW6B 0.87(2) . ?
O7 HW7A 0.965(18) . ?
O8 HW8A 1.087(12) . ?
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
C10 N6 C9 N4 0.3(5) . . . . ?
C10 N6 C9 C12 -178.4(3) . . . . ?
C11 N4 C9 N6 0.5(5) . . . . ?
C11 N4 C9 C12 179.2(3) . . . . ?
N6 C9 C12 C16 6.3(5) . . . . ?
N4 C9 C12 C16 -172.5(4) . . . . ?
N6 C9 C12 C13 -173.9(4) . . . . ?
N4 C9 C12 C13 7.3(5) . . . . ?
C13 C12 C16 C15 -0.5(6) . . . . ?
C9 C12 C16 C15 179.3(4) . . . . ?
C16 C12 C13 C14 0.6(6) . . . . ?
C9 C12 C13 C14 -179.2(4) . . . . ?
C14 N1 C15 C16 1.3(6) . . . . ?
Cd1 N1 C15 C16 -162.1(3) . . . . ?
C12 C16 C15 N1 -0.5(7) . . . . ?
C15 N1 C14 C13 -1.2(6) . . . . ?
Cd1 N1 C14 C13 161.6(3) . . . . ?
C12 C13 C14 N1 0.2(6) . . . . ?
C9 N6 C10 N5 -0.8(5) . . . . ?
C9 N6 C10 C22 178.3(3) . . . . ?
C11 N5 C10 N6 0.4(5) . . . . ?
C11 N5 C10 C22 -178.6(3) . . . . ?
C9 N4 C11 N5 -0.9(5) . . . . ?
C9 N4 C11 C17 179.6(3) . . . . ?
C10 N5 C11 N4 0.5(5) . . . . ?
C10 N5 C11 C17 180.0(3) . . . . ?
C18 C17 C11 N4 -179.9(3) . . . . ?
C21 C17 C11 N4 -0.1(5) . . . . ?
C18 C17 C11 N5 0.6(5) . . . . ?
C21 C17 C11 N5 -179.6(3) . . . . ?
N6 C10 C22 C26 -178.4(4) . . . . ?
N5 C10 C22 C26 0.7(6) . . . . ?
N6 C10 C22 C23 0.1(6) . . . . ?
N5 C10 C22 C23 179.2(4) . . . . ?
C3 C2 C7 C6 -2.6(6) . . . . ?
C1 C2 C7 C6 178.6(4) . . . . ?
C7 C2 C3 C4 -0.7(7) . . . . ?
C1 C2 C3 C4 178.1(4) . . . . ?
C2 C7 C6 C5 2.9(6) . . . . ?
C2 C7 C6 C8 -176.3(4) . . . . ?
C7 C6 C5 C4 0.0(6) . . . . ?
C8 C6 C5 C4 179.2(4) . . . . ?
C2 C3 C4 O5 -176.5(4) . . . . ?
C2 C3 C4 C5 3.7(7) . . . . ?
C6 C5 C4 C3 -3.4(7) . . . . ?
C6 C5 C4 O5 176.9(4) . . . . ?
Cd1 O1 C1 O2 -8.3(4) . . . . ?
Cd1 O1 C1 C2 171.0(3) . . . . ?
Cd1 O2 C1 O1 8.9(4) . . . . ?
Cd1 O2 C1 C2 -170.5(3) . . . . ?
C7 C2 C1 O1 -155.8(4) . . . . ?
C3 C2 C1 O1 25.4(6) . . . . ?
C7 C2 C1 O2 23.6(6) . . . . ?
C3 C2 C1 O2 -155.3(4) . . . . ?
Cd1 O4 C8 O3 -40.4(6) 4 . . . ?
Cd1 O4 C8 C6 139.2(3) 4 . . . ?
Cd1 O3 C8 O4 5.0(7) 8_556 . . . ?
Cd1 O3 C8 C6 -174.7(3) 8_556 . . . ?
C7 C6 C8 O4 -6.4(5) . . . . ?
C5 C6 C8 O4 174.4(4) . . . . ?
C7 C6 C8 O3 173.3(4) . . . . ?
C5 C6 C8 O3 -5.9(5) . . . . ?
C21 C17 C18 C19 -0.8(5) . . . . ?
C11 C17 C18 C19 179.0(3) . . . . ?
C17 C18 C19 N2 -1.3(6) . . . . ?
C18 C17 C21 C20 2.2(5) . . . . ?
C11 C17 C21 C20 -177.6(3) . . . . ?
C26 C22 C23 C24 0.9(8) . . . . ?
C10 C22 C23 C24 -177.6(5) . . . . ?
C23 C22 C26 C25 -0.2(9) . . . . ?
C10 C22 C26 C25 178.3(6) . . . . ?
C24 N3 C25 C26 -0.4(13) . . . . ?
C22 C26 C25 N3 0.0(12) . . . . ?
C25 N3 C24 C23 1.2(11) . . . . ?
C22 C23 C24 N3 -1.5(10) . . . . ?
C17 C21 C20 N2 -1.8(6) . . . . ?
C21 C20 N2 C19 -0.1(6) . . . . ?
C21 C20 N2 Cd1 171.0(3) . . . 6_556 ?
C18 C19 N2 C20 1.7(6) . . . . ?
C18 C19 N2 Cd1 -169.6(3) . . . 6_556 ?
