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#$Date: 2021-03-23 11:29:52 +0200 (Tue, 23 Mar 2021) $
#$Revision: 263253 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561215.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_1561215
loop_
_publ_author_name
'Ma, Bing'
'Xu, Jianing'
'Qi, Hui'
'Sun, Jing'
'Chai, Juan'
'Jia, Jia'
'Jing, Shubo'
'Fan, Yong'
'Wang, Li'
_publ_section_title
;
 Two 3D metal−organic frameworks as multi-functional materials to
 detect Fe3+ ions and nitroaromatic explosives and to encapsulate Ln3+
 ions for white-light emission
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              42
_journal_page_last               48
_journal_paper_doi               10.1016/j.jssc.2017.09.020
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'C44 H24 Cd3 N8 O14'
_chemical_formula_weight         1225.91
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.169(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.671(3)
_cell_length_b                   13.7799(16)
_cell_length_c                   15.689(2)
_cell_measurement_reflns_used    41967
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.36
_cell_volume                     5740.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41967
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.174
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0759P)²+20.2014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                4347
_reflns_number_total             5115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-258-42.cif
_cod_data_source_block           m
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1561215
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.650688(12) 0.88784(3) 0.85048(2) 0.04633(15) Uani 1 1 d . . .
Cd2 Cd 0.7500 0.7500 1.0000 0.03451(15) Uani 1 2 d S . .
O1 O 0.6495(4) 1.0347(4) 0.9317(8) 0.183(4) Uani 1 1 d . . .
O2 O 0.59302(12) 0.8162(3) 0.9128(3) 0.0574(10) Uani 1 1 d . . .
O4 O 0.67415(11) 0.8138(2) 0.9935(2) 0.0466(8) Uani 1 1 d . . .
O6 O 0.76824(16) 0.8974(3) 0.9595(3) 0.0622(10) Uani 1 1 d . . .
O7 O 0.71549(16) 0.9498(4) 0.8240(3) 0.0832(15) Uani 1 1 d . . .
O8 O 0.72500(13) 0.6887(3) 0.8533(2) 0.0576(10) Uani 1 1 d . . .
O9 O 0.64587(15) 0.7384(3) 0.7894(3) 0.0659(11) Uani 1 1 d . . .
N1 N 0.97309(16) 1.1224(3) 1.0063(3) 0.0578(12) Uani 1 1 d . . .
N2 N 1.0024(2) 1.0348(5) 1.1335(4) 0.091(2) Uani 1 1 d . . .
N3 N 0.9520(2) 1.0142(5) 1.0878(4) 0.092(2) Uani 1 1 d . . .
H3 H 0.9345 0.9743 1.1056 0.111 Uiso 1 1 d R . .
N5 N 0.59134(19) 0.9353(4) 0.7159(4) 0.0824(19) Uani 1 1 d . . .
C2 C 0.8744(2) 1.1223(4) 0.8623(4) 0.0527(13) Uani 1 1 d . . .
H2 H 0.9001 1.1589 0.8560 0.063 Uiso 1 1 calc R . .
C3 C 0.82678(19) 1.1240(4) 0.7922(4) 0.0467(11) Uani 1 1 d . . .
C4 C 0.62920(17) 0.7910(4) 0.9831(3) 0.0429(11) Uani 1 1 d . . .
C5 C 0.5495(3) 0.8856(6) 0.6763(6) 0.107(3) Uani 1 1 d . . .
H5 H 0.5445 0.8307 0.7063 0.129 Uiso 1 1 calc R . .
C6 C 0.57289(18) 0.6958(4) 1.0388(4) 0.0504(12) Uani 1 1 d . . .
H6 H 0.5479 0.7013 0.9803 0.060 Uiso 1 1 calc R . .
C7 C 0.7576(2) 0.9472(4) 0.8883(4) 0.0559(13) Uani 1 1 d . . .
C8 C 0.79808(19) 1.0098(4) 0.8791(4) 0.0516(12) Uani 1 1 d . . .
C9 C 0.78880(19) 1.0669(4) 0.8011(4) 0.0511(12) Uani 1 1 d . . .
H9 H 0.7569 1.0668 0.7545 0.061 Uiso 1 1 calc R . .
C10 C 0.6573(2) 0.7290(5) 1.1441(4) 0.0666(16) Uani 1 1 d . . .
H10 H 0.6890 0.7558 1.1568 0.080 Uiso 1 1 calc R . .
C11 C 0.68241(18) 0.6878(4) 0.7904(3) 0.0452(11) Uani 1 1 d . . .
C12 C 0.61984(18) 0.7379(4) 1.0568(4) 0.0477(12) Uani 1 1 d . . .
C14 C 0.84607(19) 1.0104(4) 0.9501(4) 0.0534(13) Uani 1 1 d . . .
H14 H 0.8522 0.9730 1.0025 0.064 Uiso 1 1 calc R . .
C15 C 0.9358(2) 1.0683(4) 1.0129(4) 0.0603(15) Uani 1 1 d . . .
C16 C 0.5627(2) 0.6460(5) 1.1062(4) 0.0626(15) Uani 1 1 d . . .
C17 C 0.8843(2) 1.0666(4) 0.9420(4) 0.0546(13) Uani 1 1 d . . .
C18 C 0.5129(2) 0.6017(5) 1.0834(4) 0.0701(18) Uani 1 1 d . . .
C19 C 0.6004(3) 0.6360(7) 1.1940(5) 0.090(2) Uani 1 1 d . . .
H19 H 0.5943 0.6009 1.2393 0.108 Uiso 1 1 calc R . .
C20 C 0.6470(3) 0.6791(7) 1.2127(5) 0.092(3) Uani 1 1 d . . .
H20 H 0.6716 0.6748 1.2716 0.110 Uiso 1 1 calc R . .
C21 C 0.5992(4) 1.0053(9) 0.6666(7) 0.160(5) Uani 1 1 d U . .
H21 H 0.6300 1.0374 0.6886 0.192 Uiso 1 1 calc R . .
C22 C 0.5634(3) 1.0332(8) 0.5832(7) 0.165(6) Uani 1 1 d U . .
H22 H 0.5700 1.0857 0.5522 0.198 Uiso 1 1 calc R . .
C23 C 0.5194(2) 0.9866(6) 0.5458(6) 0.109(3) Uani 1 1 d . . .
C24 C 0.5128(3) 0.9101(7) 0.5936(6) 0.121(4) Uani 1 1 d . . .
H24 H 0.4834 0.8738 0.5703 0.145 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
O7 Cd1 N5 95.89(18) . .
O7 Cd1 O9 101.13(19) . .
N5 Cd1 O9 87.9(2) . .
O7 Cd1 O4 113.06(14) . .
N5 Cd1 O4 151.03(16) . .
O9 Cd1 O4 87.63(15) . .
O7 Cd1 O1 87.5(2) . .
N5 Cd1 O1 95.5(3) . .
O9 Cd1 O1 170.4(2) . .
O4 Cd1 O1 85.0(2) . .
O7 Cd1 O2 167.70(15) . .
N5 Cd1 O2 96.15(16) . .
O9 Cd1 O2 81.82(16) . .
O4 Cd1 O2 54.88(11) . .
O1 Cd1 O2 88.9(2) . .
O7 Cd1 C4 140.82(15) . .
N5 Cd1 C4 123.26(17) . .
O9 Cd1 C4 83.24(16) . .
O4 Cd1 C4 27.77(12) . .
O1 Cd1 C4 87.4(2) . .
O2 Cd1 C4 27.13(13) . .
O6 Cd2 O6 180.000(1) 7_667 .
O6 Cd2 O8 93.84(15) 7_667 7_667
O6 Cd2 O8 86.16(15) . 7_667
O6 Cd2 O8 86.16(15) 7_667 .
O6 Cd2 O8 93.84(15) . .
O8 Cd2 O8 180.000(1) 7_667 .
O6 Cd2 O4 92.34(14) 7_667 .
O6 Cd2 O4 87.66(14) . .
O8 Cd2 O4 80.60(12) 7_667 .
O8 Cd2 O4 99.40(12) . .
O6 Cd2 O4 87.66(14) 7_667 7_667
O6 Cd2 O4 92.34(14) . 7_667
O8 Cd2 O4 99.40(12) 7_667 7_667
O8 Cd2 O4 80.60(12) . 7_667
O4 Cd2 O4 180.00(17) . 7_667
C4 O2 Cd1 90.2(3) . .
C4 O4 Cd2 143.1(3) . .
C4 O4 Cd1 94.2(3) . .
Cd2 O4 Cd1 97.70(13) . .
C7 O6 Cd2 138.2(4) . .
C7 O7 Cd1 117.4(4) . .
C11 O8 Cd2 129.6(3) . .
C11 O9 Cd1 125.9(3) . .
C15 N1 C18 104.1(4) . 3
C18 N2 N3 105.3(5) 3 .
C15 N3 N2 107.1(5) . .
C15 N3 H3 126.7 . .
N2 N3 H3 126.1 . .
C21 N5 C5 115.8(6) . .
C21 N5 Cd1 122.0(5) . .
C5 N5 Cd1 121.6(4) . .
C3 C2 C17 121.5(5) . .
C3 C2 H2 119.3 . .
C17 C2 H2 119.3 . .
C2 C3 C9 118.8(5) . .
C2 C3 C11 119.4(4) . 4_656
C9 C3 C11 121.8(5) . 4_656
O2 C4 O4 120.5(5) . .
O2 C4 C12 119.7(4) . .
O4 C4 C12 119.7(4) . .
O2 C4 Cd1 62.6(3) . .
O4 C4 Cd1 58.0(2) . .
C12 C4 Cd1 177.6(3) . .
N5 C5 C24 123.8(6) . .
N5 C5 H5 118.1 . .
C24 C5 H5 118.1 . .
C16 C6 C12 121.3(5) . .
C16 C6 H6 119.4 . .
C12 C6 H6 119.4 . .
O7 C7 O6 125.1(5) . .
O7 C7 C8 117.0(5) . .
O6 C7 C8 117.8(5) . .
C9 C8 C14 119.8(5) . .
C9 C8 C7 120.8(5) . .
C14 C8 C7 119.4(5) . .
C8 C9 C3 120.6(5) . .
C8 C9 H9 119.7 . .
C3 C9 H9 119.7 . .
C12 C10 C20 119.4(6) . .
C12 C10 H10 120.3 . .
C20 C10 H10 120.3 . .
O8 C11 O9 124.7(5) . .
O8 C11 C3 119.2(4) . 4_646
O9 C11 C3 116.1(4) . 4_646
C10 C12 C6 119.4(5) . .
C10 C12 C4 120.9(5) . .
C6 C12 C4 119.7(4) . .
C17 C14 C8 120.2(5) . .
C17 C14 H14 119.9 . .
C8 C14 H14 119.9 . .
N3 C15 N1 111.1(5) . .
N3 C15 C17 125.4(5) . .
N1 C15 C17 123.5(5) . .
C6 C16 C19 119.6(5) . .
C6 C16 C18 119.2(5) . .
C19 C16 C18 121.1(6) . .
C14 C17 C2 119.0(5) . .
C14 C17 C15 122.8(5) . .
C2 C17 C15 118.2(5) . .
N2 C18 N1 112.3(5) 3_445 3_445
N2 C18 C16 124.4(5) 3_445 .
N1 C18 C16 123.3(5) 3_445 .
C20 C19 C16 119.4(6) . .
C20 C19 H19 120.3 . .
C16 C19 H19 120.3 . .
C19 C20 C10 120.9(6) . .
C19 C20 H20 119.5 . .
C10 C20 H20 119.5 . .
N5 C21 C22 122.2(7) . .
N5 C21 H21 118.9 . .
C22 C21 H21 118.9 . .
C23 C22 C21 121.6(7) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C22 C23 C24 116.0(6) . .
C22 C23 C23 122.6(8) . 5_676
C24 C23 C23 121.3(7) . 5_676
C23 C24 C5 120.1(6) . .
C23 C24 H24 119.9 . .
C5 C24 H24 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O7 2.222(4) .
Cd1 N5 2.251(5) .
Cd1 O9 2.253(4) .
Cd1 O4 2.322(3) .
Cd1 O1 2.399(8) .
Cd1 O2 2.425(4) .
Cd1 C4 2.731(5) .
Cd2 O6 2.248(4) 7_667
Cd2 O6 2.248(4) .
Cd2 O8 2.298(3) 7_667
Cd2 O8 2.298(3) .
Cd2 O4 2.312(3) .
Cd2 O4 2.312(3) 7_667
O2 C4 1.245(6) .
O4 C4 1.276(6) .
O6 C7 1.247(7) .
O7 C7 1.248(7) .
O8 C11 1.247(6) .
O9 C11 1.254(6) .
N1 C15 1.339(7) .
N1 C18 1.343(7) 3
N2 C18 1.316(8) 3
N2 N3 1.378(7) .
N3 C15 1.319(7) .
N3 H3 0.8601 .
N5 C21 1.309(10) .
N5 C5 1.316(8) .
C2 C3 1.392(7) .
C2 C17 1.403(7) .
C2 H2 0.9300 .
C3 C9 1.392(7) .
C3 C11 1.506(7) 4_656
C4 C12 1.476(7) .
C5 C24 1.368(9) .
C5 H5 0.9300 .
C6 C16 1.381(8) .
C6 C12 1.393(7) .
C6 H6 0.9300 .
C7 C8 1.497(7) .
C8 C9 1.394(7) .
C8 C14 1.406(7) .
C9 H9 0.9300 .
C10 C12 1.391(8) .
C10 C20 1.400(9) .
C10 H10 0.9300 .
C11 C3 1.506(7) 4_646
C14 C17 1.386(7) .
C14 H14 0.9300 .
C15 C17 1.475(7) .
C16 C19 1.400(8) .
C16 C18 1.469(8) .
C18 N2 1.316(8) 3_445
C18 N1 1.343(7) 3_445
C19 C20 1.387(10) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.379(10) .
C21 H21 0.9300 .
C22 C23 1.338(10) .
C22 H22 0.9300 .
C23 C24 1.347(10) .
C23 C23 1.495(11) 5_676
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
O7 Cd1 O2 C4 -13.7(10) . . . .
N5 Cd1 O2 C4 178.1(3) . . . .
O9 Cd1 O2 C4 91.1(3) . . . .
O4 Cd1 O2 C4 -1.7(3) . . . .
O1 Cd1 O2 C4 -86.5(4) . . . .
O6 Cd2 O4 C4 -23.4(5) 7_667 . . .
O6 Cd2 O4 C4 156.6(5) . . . .
O8 Cd2 O4 C4 -116.9(5) 7_667 . . .
O8 Cd2 O4 C4 63.1(5) . . . .
O4 Cd2 O4 C4 171(100) 7_667 . . .
O6 Cd2 O4 Cd1 -131.11(14) 7_667 . . .
O6 Cd2 O4 Cd1 48.89(14) . . . .
O8 Cd2 O4 Cd1 135.38(15) 7_667 . . .
O8 Cd2 O4 Cd1 -44.62(15) . . . .
O4 Cd2 O4 Cd1 63(100) 7_667 . . .
O7 Cd1 O4 C4 178.9(3) . . . .
N5 Cd1 O4 C4 1.4(5) . . . .
O9 Cd1 O4 C4 -80.0(3) . . . .
O1 Cd1 O4 C4 93.8(4) . . . .
O2 Cd1 O4 C4 1.7(3) . . . .
O7 Cd1 O4 Cd2 -36.1(2) . . . .
N5 Cd1 O4 Cd2 146.4(4) . . . .
O9 Cd1 O4 Cd2 65.04(14) . . . .
O1 Cd1 O4 Cd2 -121.2(2) . . . .
O2 Cd1 O4 Cd2 146.7(2) . . . .
C4 Cd1 O4 Cd2 145.0(3) . . . .
O6 Cd2 O6 C7 -116(100) 7_667 . . .
O8 Cd2 O6 C7 -159.8(6) 7_667 . . .
O8 Cd2 O6 C7 20.2(6) . . . .
O4 Cd2 O6 C7 -79.0(6) . . . .
O4 Cd2 O6 C7 101.0(6) 7_667 . . .
N5 Cd1 O7 C7 173.5(5) . . . .
O9 Cd1 O7 C7 -97.5(5) . . . .
O4 Cd1 O7 C7 -5.3(6) . . . .
O1 Cd1 O7 C7 78.2(6) . . . .
O2 Cd1 O7 C7 5.3(12) . . . .
C4 Cd1 O7 C7 -4.6(7) . . . .
O6 Cd2 O8 C11 89.6(5) 7_667 . . .
O6 Cd2 O8 C11 -90.4(5) . . . .
O8 Cd2 O8 C11 -79(100) 7_667 . . .
O4 Cd2 O8 C11 -2.2(5) . . . .
O4 Cd2 O8 C11 177.8(5) 7_667 . . .
O7 Cd1 O9 C11 35.0(5) . . . .
N5 Cd1 O9 C11 130.6(5) . . . .
O4 Cd1 O9 C11 -78.0(5) . . . .
O1 Cd1 O9 C11 -118.4(17) . . . .
O2 Cd1 O9 C11 -132.8(5) . . . .
C4 Cd1 O9 C11 -105.5(5) . . . .
C18 N2 N3 C15 1.2(9) 3 . . .
O7 Cd1 N5 C21 -20.2(10) . . . .
O9 Cd1 N5 C21 -121.2(10) . . . .
O4 Cd1 N5 C21 157.5(9) . . . .
O1 Cd1 N5 C21 67.8(10) . . . .
O2 Cd1 N5 C21 157.3(10) . . . .
C4 Cd1 N5 C21 158.3(9) . . . .
O7 Cd1 N5 C5 150.3(8) . . . .
O9 Cd1 N5 C5 49.3(8) . . . .
O4 Cd1 N5 C5 -32.0(10) . . . .
O1 Cd1 N5 C5 -121.7(8) . . . .
O2 Cd1 N5 C5 -32.2(8) . . . .
C4 Cd1 N5 C5 -31.2(9) . . . .
C17 C2 C3 C9 -1.8(9) . . . .
C17 C2 C3 C11 177.8(5) . . . 4_656
Cd1 O2 C4 O4 3.0(5) . . . .
Cd1 O2 C4 C12 -179.6(4) . . . .
Cd2 O4 C4 O2 -112.0(6) . . . .
Cd1 O4 C4 O2 -3.1(5) . . . .
Cd2 O4 C4 C12 70.6(7) . . . .
Cd1 O4 C4 C12 179.4(4) . . . .
Cd2 O4 C4 Cd1 -108.8(5) . . . .
O7 Cd1 C4 O2 175.4(3) . . . .
N5 Cd1 C4 O2 -2.2(4) . . . .
O9 Cd1 C4 O2 -85.2(3) . . . .
O4 Cd1 C4 O2 177.0(5) . . . .
O1 Cd1 C4 O2 92.6(4) . . . .
O7 Cd1 C4 O4 -1.5(4) . . . .
N5 Cd1 C4 O4 -179.2(3) . . . .
O9 Cd1 C4 O4 97.8(3) . . . .
O1 Cd1 C4 O4 -84.3(4) . . . .
O2 Cd1 C4 O4 -177.0(5) . . . .
O7 Cd1 C4 C12 -13(9) . . . .
N5 Cd1 C4 C12 169(8) . . . .
O9 Cd1 C4 C12 86(9) . . . .
O4 Cd1 C4 C12 -12(8) . . . .
O1 Cd1 C4 C12 -96(9) . . . .
O2 Cd1 C4 C12 171(9) . . . .
C21 N5 C5 C24 -7.3(17) . . . .
Cd1 N5 C5 C24 -178.4(9) . . . .
Cd1 O7 C7 O6 14.2(9) . . . .
Cd1 O7 C7 C8 -165.1(4) . . . .
Cd2 O6 C7 O7 37.5(10) . . . .
Cd2 O6 C7 C8 -143.2(5) . . . .
O7 C7 C8 C9 -1.0(9) . . . .
O6 C7 C8 C9 179.6(5) . . . .
O7 C7 C8 C14 179.3(6) . . . .
O6 C7 C8 C14 0.0(9) . . . .
C14 C8 C9 C3 0.5(9) . . . .
C7 C8 C9 C3 -179.1(5) . . . .
C2 C3 C9 C8 0.7(8) . . . .
C11 C3 C9 C8 -178.8(5) 4_656 . . .
Cd2 O8 C11 O9 15.1(8) . . . .
Cd2 O8 C11 C3 -166.4(3) . . . 4_646
Cd1 O9 C11 O8 32.3(8) . . . .
Cd1 O9 C11 C3 -146.2(4) . . . 4_646
C20 C10 C12 C6 -1.0(10) . . . .
C20 C10 C12 C4 179.2(6) . . . .
C16 C6 C12 C10 0.5(9) . . . .
C16 C6 C12 C4 -179.7(5) . . . .
O2 C4 C12 C10 -164.6(5) . . . .
O4 C4 C12 C10 12.8(8) . . . .
Cd1 C4 C12 C10 24(9) . . . .
O2 C4 C12 C6 15.6(8) . . . .
O4 C4 C12 C6 -167.0(5) . . . .
Cd1 C4 C12 C6 -156(8) . . . .
C9 C8 C14 C17 -0.8(9) . . . .
C7 C8 C14 C17 178.8(6) . . . .
N2 N3 C15 N1 0.9(9) . . . .
N2 N3 C15 C17 177.6(7) . . . .
C18 N1 C15 N3 -2.5(8) 3 . . .
C18 N1 C15 C17 -179.3(7) 3 . . .
C12 C6 C16 C19 -1.1(10) . . . .
C12 C6 C16 C18 -179.2(6) . . . .
C8 C14 C17 C2 -0.1(9) . . . .
C8 C14 C17 C15 -178.3(6) . . . .
C3 C2 C17 C14 1.4(9) . . . .
C3 C2 C17 C15 179.7(6) . . . .
N3 C15 C17 C14 3.9(11) . . . .
N1 C15 C17 C14 -179.7(6) . . . .
N3 C15 C17 C2 -174.3(7) . . . .
N1 C15 C17 C2 2.1(10) . . . .
C6 C16 C18 N2 163.4(7) . . . 3_445
C19 C16 C18 N2 -14.7(13) . . . 3_445
C6 C16 C18 N1 -13.5(11) . . . 3_445
C19 C16 C18 N1 168.4(8) . . . 3_445
C6 C16 C19 C20 2.0(13) . . . .
C18 C16 C19 C20 -179.9(8) . . . .
C16 C19 C20 C10 -2.6(14) . . . .
C12 C10 C20 C19 2.1(13) . . . .
C5 N5 C21 C22 8(2) . . . .
Cd1 N5 C21 C22 178.5(12) . . . .
N5 C21 C22 C23 -3(3) . . . .
C21 C22 C23 C24 -1(2) . . . .
C21 C22 C23 C23 -178.1(16) . . . 5_676
C22 C23 C24 C5 1.6(19) . . . .
C23 C23 C24 C5 178.4(13) 5_676 . . .
N5 C5 C24 C23 2.8(19) . . . .
