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#$Date: 2021-02-26 12:46:20 +0200 (Fri, 26 Feb 2021) $
#$Revision: 262264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560696.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_1560696
loop_
_publ_author_name
'Arıcı, Mürsel'
'Yeşilel, Okan Zafer'
'Taş, Murat'
_publ_section_title
;
 Cd(II)-coordination polymers based on tetracarboxylic acid and diverse
 bis(imidazole) ligands: Synthesis, structural diversity and
 photoluminescence properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              146
_journal_page_last               151
_journal_paper_doi               10.1016/j.jssc.2016.10.015
_journal_volume                  245
_journal_year                    2017
_chemical_formula_sum            'C47 H41 Cd2 N11 O11'
_chemical_formula_weight         1160.71
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.560(3)
_cell_angle_beta                 99.970(4)
_cell_angle_gamma                103.218(4)
_cell_formula_units_Z            1
_cell_length_a                   8.6773(6)
_cell_length_b                   10.3497(6)
_cell_length_c                   14.1097(9)
_cell_measurement_reflns_used    7894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      3.10
_cell_volume                     1127.15(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.1091
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30119
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.68
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5874
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.536
_refine_diff_density_min         -2.107
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4697
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1501P)²+10.6014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2350
_refine_ls_wR_factor_ref         0.2526
_reflns_number_gt                3633
_reflns_number_total             4697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2.cif
_cod_data_source_block           ma2890
_cod_original_cell_volume        1127.15(12)
_cod_database_code               1560696
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.01963(9) 0.62744(7) 0.40884(5) 0.0256(3) Uani 1 1 d . . .
O3 O -0.0395(10) -0.1492(7) 0.4043(5) 0.0340(12) Uani 1 1 d . . .
O2 O 0.0859(12) 0.3867(8) 0.4518(6) 0.051(2) Uani 1 1 d . . .
O4 O 0.0717(10) -0.2638(7) 0.2903(5) 0.0340(12) Uani 1 1 d . . .
O1 O 0.0766(11) 0.4328(7) 0.3117(6) 0.0408(19) Uani 1 1 d . . .
N2 N 0.2608(11) 0.7790(10) 0.5248(7) 0.037(2) Uani 1 1 d . . .
C3 C 0.0456(11) 0.0915(10) 0.3418(7) 0.0224(18) Uani 1 1 d . . .
H3 H 0.0476 0.1162 0.4115 0.027 Uiso 1 1 calc R . .
C2 C 0.0562(11) 0.1957(9) 0.2989(6) 0.0191(17) Uani 1 1 d . . .
C4 C 0.0322(11) -0.0489(9) 0.2830(7) 0.0211(18) Uani 1 1 d . . .
C1 C 0.0760(12) 0.3489(10) 0.3602(7) 0.026(2) Uani 1 1 d . . .
C8 C 0.0192(12) -0.1610(9) 0.3297(7) 0.024(2) Uani 1 1 d . . .
N1 N 0.0268(11) -0.0317(9) 0.0256(6) 0.0287(18) Uani 1 1 d . . .
N5 N 0.7495(12) 1.5086(10) 1.3174(7) 0.039(2) Uani 1 1 d . . .
N3 N 0.4481(11) 0.9794(10) 0.6320(8) 0.042(2) Uani 1 1 d . . .
N4 N 0.5242(12) 1.3622(11) 1.1976(7) 0.044(2) Uani 1 1 d . . .
C7 C 0.0461(12) 0.1556(10) 0.1915(7) 0.0239(14) Uani 1 1 d . . .
H7 H 0.0478 0.2223 0.1602 0.029 Uiso 1 1 calc R . .
C5 C 0.0322(12) -0.0852(10) 0.1807(7) 0.0253(19) Uani 1 1 d . . .
H5 H 0.0311 -0.1771 0.1421 0.030 Uiso 1 1 calc R . .
C6 C 0.0338(12) 0.0161(10) 0.1343(7) 0.0239(14) Uani 1 1 d . . .
C9 C 0.2963(13) 0.9183(12) 0.5676(8) 0.036(2) Uani 1 1 d . . .
H9 H 0.2246 0.9689 0.5549 0.043 Uiso 1 1 calc R . .
C10 C 0.3961(17) 0.7470(15) 0.5644(12) 0.053(3) Uani 1 1 d . . .
H10 H 0.4063 0.6554 0.5479 0.064 Uiso 1 1 calc R . .
C20 C 0.6904(15) 1.3935(13) 1.2344(9) 0.045(3) Uani 1 1 d . . .
H20 H 0.7529 1.3390 1.2037 0.054 Uiso 1 1 calc R . .
C12 C 0.5222(17) 1.1304(15) 0.6994(11) 0.057(3) Uani 1 1 d . A .
H12A H 0.4726 1.1881 0.6692 0.068 Uiso 1 1 calc R . .
H12B H 0.6386 1.1585 0.7037 0.068 Uiso 1 1 calc R . .
C13 C 0.5000(14) 1.1598(15) 0.8083(9) 0.049(3) Uani 1 1 d . . .
C16 C 0.4540(15) 1.2160(15) 1.0074(10) 0.049(3) Uani 1 1 d . . .
C11 C 0.5122(16) 0.8679(16) 0.6307(12) 0.060(4) Uani 1 1 d . . .
H11 H 0.6152 0.8753 0.6684 0.072 Uiso 1 1 calc R . .
C19 C 0.4137(16) 1.2382(16) 1.1090(10) 0.056(3) Uani 1 1 d . . .
H19A H 0.3036 1.2469 1.1013 0.067 Uiso 1 1 calc RD . .
H19B H 0.4119 1.1533 1.1247 0.067 Uiso 1 1 calc R . .
C21 C 0.4793(18) 1.4615(16) 1.2661(12) 0.061(4) Uani 1 1 d . . .
H21 H 0.3734 1.4671 1.2640 0.073 Uiso 1 1 calc R . .
C22 C 0.6183(18) 1.5506(16) 1.3379(11) 0.058(4) Uani 1 1 d . . .
H22 H 0.6235 1.6303 1.3941 0.069 Uiso 1 1 calc R . .
O5 O 0.091(5) -0.127(5) -0.0040(19) 0.33(3) Uani 1 1 d . . .
C18B C 0.400(3) 1.043(2) 0.8319(19) 0.041(5) Uani 0.50 1 d P A 2
H18B H 0.3501 0.9529 0.7805 0.049 Uiso 0.50 1 calc PR A 2
C17B C 0.381(3) 1.071(3) 0.931(2) 0.047(6) Uani 0.50 1 d P A 2
H17B H 0.3240 0.9980 0.9488 0.056 Uiso 0.50 1 calc PR A 2
C18A C 0.386(3) 1.241(3) 0.8377(19) 0.044(5) Uani 0.50 1 d P A 1
H18A H 0.3330 1.2739 0.7912 0.052 Uiso 0.50 1 calc PR A 1
C17A C 0.360(3) 1.269(3) 0.934(2) 0.056(7) Uani 0.50 1 d P A 1
H17A H 0.2868 1.3193 0.9546 0.068 Uiso 0.50 1 calc PR A 1
C15B C 0.559(3) 1.310(3) 0.983(2) 0.053(7) Uani 0.50 1 d P A 2
H15B H 0.6214 1.3976 1.0338 0.064 Uiso 0.50 1 calc PR A 2
C15A C 0.565(3) 1.161(3) 0.9755(19) 0.046(6) Uani 0.50 1 d P A 1
H15A H 0.6332 1.1372 1.0218 0.055 Uiso 0.50 1 calc PR A 1
C14A C 0.590(3) 1.135(3) 0.878(2) 0.048(6) Uani 0.50 1 d P A 1
H14A H 0.6743 1.0982 0.8626 0.058 Uiso 0.50 1 calc PR A 1
C14B C 0.576(3) 1.279(3) 0.886(2) 0.056(7) Uani 0.50 1 d P A 2
H14B H 0.6491 1.3490 0.8737 0.067 Uiso 0.50 1 calc PR A 2
C25A C -0.073(5) 1.507(4) 1.015(3) 0.086(5) Uani 0.50 1 d P B -1
H25A H -0.0492 1.5070 0.9533 0.104 Uiso 0.50 1 calc PR B -1
N6A N 0.0159 1.4701 1.0768 0.086(5) Uani 0.50 1 d P B -1
C23A C 0.1446 1.4008 1.0564 0.086(5) Uani 0.50 1 d P B -1
H23A H 0.1642 1.3993 0.9911 0.130 Uiso 0.50 1 calc PRD B -1
H23B H 0.1089 1.3046 1.0539 0.130 Uiso 0.50 1 calc PRD B -1
H23C H 0.2442 1.4536 1.1107 0.130 Uiso 0.50 1 calc PRD B -1
O6A O -0.1978 1.5429 1.0397 0.086(5) Uani 0.50 1 d P B -1
C24A C 0.0260 1.5153 1.1897 0.086(5) Uani 0.50 1 d P B -1
H24A H 0.0996 1.6108 1.2256 0.130 Uiso 0.50 1 calc PR B -1
H24B H 0.0661 1.4513 1.2166 0.130 Uiso 0.50 1 calc PR B -1
H24C H -0.0811 1.5129 1.1997 0.130 Uiso 0.50 1 calc PR B -1
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
O1 Cd1 N2 106.8(3) . .
O1 Cd1 N5 86.3(3) . 1_444
N2 Cd1 N5 166.5(3) . 1_444
O1 Cd1 O2 117.5(3) . 2_566
N2 Cd1 O2 88.8(3) . 2_566
N5 Cd1 O2 81.9(4) 1_444 2_566
O1 Cd1 O4 90.0(2) . 1_565
N2 Cd1 O4 90.0(3) . 1_565
N5 Cd1 O4 93.5(3) 1_444 1_565
O2 Cd1 O4 151.5(3) 2_566 1_565
O1 Cd1 O3 142.3(2) . 1_565
N2 Cd1 O3 84.7(3) . 1_565
N5 Cd1 O3 86.8(3) 1_444 1_565
O2 Cd1 O3 98.0(3) 2_566 1_565
O4 Cd1 O3 53.5(2) 1_565 1_565
O1 Cd1 C8 116.7(3) . 1_565
N2 Cd1 C8 86.6(3) . 1_565
N5 Cd1 C8 90.6(3) 1_444 1_565
O2 Cd1 C8 124.5(3) 2_566 1_565
O4 Cd1 C8 27.0(3) 1_565 1_565
O3 Cd1 C8 26.5(3) 1_565 1_565
C8 O3 Cd1 88.6(5) . 1_545
C1 O2 Cd1 151.6(8) . 2_566
C8 O4 Cd1 95.1(5) . 1_545
C1 O1 Cd1 108.5(6) . .
C9 N2 C10 105.8(10) . .
C9 N2 Cd1 125.6(8) . .
C10 N2 Cd1 128.7(8) . .
C2 C3 C4 121.6(8) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C3 C2 C7 118.7(8) . .
C3 C2 C1 123.2(8) . .
C7 C2 C1 118.1(8) . .
C5 C4 C3 119.4(8) . .
C5 C4 C8 119.3(8) . .
C3 C4 C8 121.2(8) . .
O2 C1 O1 122.7(9) . .
O2 C1 C2 119.7(9) . .
O1 C1 C2 117.6(8) . .
O3 C8 O4 122.7(8) . .
O3 C8 C4 119.9(8) . .
O4 C8 C4 117.4(8) . .
O3 C8 Cd1 64.9(5) . 1_545
O4 C8 Cd1 57.9(4) . 1_545
C4 C8 Cd1 174.7(7) . 1_545
N1 N1 O5 126(2) 2 .
N1 N1 C6 118.6(10) 2 .
O5 N1 C6 114.7(17) . .
C20 N5 C22 105.4(11) . .
C20 N5 Cd1 128.5(9) . 1_666
C22 N5 Cd1 126.0(8) . 1_666
C9 N3 C11 105.8(10) . .
C9 N3 C12 126.8(11) . .
C11 N3 C12 127.0(11) . .
C21 N4 C20 106.1(10) . .
C21 N4 C19 126.1(11) . .
C20 N4 C19 127.4(11) . .
C6 C7 C2 119.1(8) . .
C6 C7 H7 120.5 . .
C2 C7 H7 120.5 . .
C4 C5 C6 120.0(9) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C7 C6 C5 121.0(8) . .
C7 C6 N1 122.3(8) . .
C5 C6 N1 116.7(8) . .
N2 C9 N3 112.2(10) . .
N2 C9 H9 123.9 . .
N3 C9 H9 123.9 . .
C11 C10 N2 109.7(12) . .
C11 C10 H10 125.2 . .
N2 C10 H10 125.2 . .
N5 C20 N4 111.4(11) . .
N5 C20 H20 124.3 . .
N4 C20 H20 124.3 . .
N3 C12 C13 112.2(11) . .
N3 C12 H12A 109.2 . .
C13 C12 H12A 109.2 . .
N3 C12 H12B 109.2 . .
C13 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
C14A C13 C14B 70.9(19) . .
C14A C13 C18A 118.8(17) . .
C14B C13 C18A 69.2(17) . .
C14A C13 C18B 70.4(17) . .
C14B C13 C18B 116.4(18) . .
C18A C13 C18B 88.4(16) . .
C14A C13 C12 123.6(15) . .
C14B C13 C12 123.6(17) . .
C18A C13 C12 116.9(15) . .
C18B C13 C12 119.7(14) . .
C15A C16 C15B 70.2(19) . .
C15A C16 C17B 68.3(16) . .
C15B C16 C17B 117.6(18) . .
C15A C16 C19 127.4(17) . .
C15B C16 C19 127.8(15) . .
C17B C16 C19 114.4(15) . .
C15A C16 C17A 116.1(19) . .
C15B C16 C17A 69.8(18) . .
C17B C16 C17A 89.5(16) . .
C19 C16 C17A 116.4(15) . .
C10 C11 N3 106.5(11) . .
C10 C11 H11 126.7 . .
N3 C11 H11 126.7 . .
N4 C19 C16 116.3(10) . .
N4 C19 H19A 108.2 . .
C16 C19 H19A 108.2 . .
N4 C19 H19B 108.2 . .
C16 C19 H19B 108.2 . .
H19A C19 H19B 107.4 . .
C22 C21 N4 106.3(13) . .
C22 C21 H21 126.9 . .
N4 C21 H21 126.9 . .
C21 C22 N5 110.7(13) . .
C21 C22 H22 124.6 . .
N5 C22 H22 124.6 . .
C17B C18B C13 119.4(19) . .
C17B C18B H18B 120.3 . .
C13 C18B H18B 120.3 . .
C18B C17B C16 118(2) . .
C18B C17B H17B 120.9 . .
C16 C17B H17B 120.9 . .
C17A C18A C13 119(2) . .
C17A C18A H18A 120.3 . .
C13 C18A H18A 120.3 . .
C18A C17A C16 117(2) . .
C18A C17A H17A 121.3 . .
C16 C17A H17A 121.3 . .
C14B C15B C16 122(2) . .
C14B C15B H15B 119.2 . .
C16 C15B H15B 119.2 . .
C16 C15A C14A 124(2) . .
C16 C15A H15A 117.8 . .
C14A C15A H15A 117.8 . .
C13 C14A C15A 122(2) . .
C13 C14A H14A 118.8 . .
C15A C14A H14A 118.8 . .
C13 C14B C15B 126(3) . .
C13 C14B H14B 117.2 . .
C15B C14B H14B 117.2 . .
N6A C25A O6A 118(3) . .
N6A C25A H25A 120.8 . .
O6A C25A H25A 120.8 . .
C25A N6A C23A 127.3(18) . .
C25A N6A C24A 123.4(18) . .
C23A N6A C24A 108.45(1) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.261(7) .
Cd1 N2 2.279(9) .
Cd1 N5 2.302(9) 1_444
Cd1 O2 2.339(7) 2_566
Cd1 O4 2.344(6) 1_565
Cd1 O3 2.497(6) 1_565
Cd1 C8 2.757(8) 1_565
O3 C8 1.231(12) .
O3 Cd1 2.497(6) 1_545
O2 C1 1.206(12) .
O2 Cd1 2.339(7) 2_566
O4 C8 1.258(12) .
O4 Cd1 2.344(6) 1_545
O1 C1 1.265(12) .
N2 C9 1.310(14) .
N2 C10 1.367(16) .
C3 C2 1.388(12) .
C3 C4 1.391(13) .
C3 H3 0.9300 .
C2 C7 1.419(12) .
C2 C1 1.497(12) .
C4 C5 1.372(13) .
C4 C8 1.498(12) .
C8 Cd1 2.757(8) 1_545
N1 N1 1.223(15) 2
N1 O5 1.24(3) .
N1 C6 1.439(12) .
N5 C20 1.295(15) .
N5 C22 1.353(17) .
N5 Cd1 2.302(9) 1_666
N3 C9 1.341(14) .
N3 C11 1.388(17) .
N3 C12 1.464(17) .
N4 C21 1.350(18) .
N4 C20 1.369(16) .
N4 C19 1.460(16) .
C7 C6 1.380(13) .
C7 H7 0.9300 .
C5 C6 1.402(12) .
C5 H5 0.9300 .
C9 H9 0.9300 .
C10 C11 1.34(2) .
C10 H10 0.9300 .
C20 H20 0.9300 .
C12 C13 1.524(18) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14A 1.28(3) .
C13 C14B 1.29(3) .
C13 C18A 1.47(3) .
C13 C18B 1.48(3) .
C16 C15A 1.31(3) .
C16 C15B 1.35(3) .
C16 C17B 1.45(3) .
C16 C19 1.494(18) .
C16 C17A 1.52(3) .
C11 H11 0.9300 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C21 C22 1.34(2) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C18B C17B 1.39(4) .
C18B H18B 0.9300 .
C17B H17B 0.9300 .
C18A C17A 1.38(4) .
C18A H18A 0.9300 .
C17A H17A 0.9300 .
C15B C14B 1.34(4) .
C15B H15B 0.9300 .
C15A C14A 1.38(4) .
C15A H15A 0.9300 .
C14A H14A 0.9300 .
C14B H14B 0.9300 .
C25A N6A 1.27(4) .
C25A O6A 1.29(4) .
C25A H25A 0.9300 .
N6A C23A 1.4797 .
N6A C24A 1.4911 .
C23A H23A 0.9600 .
C23A H23B 0.9600 .
C23A H23C 0.9600 .
C24A H24A 0.9600 .
C24A H24B 0.9600 .
C24A H24C 0.9600 .
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
C17A H17A O6A 0.93 1.76 2.62(3) 152.4 2_587
C15B H15B O6A 0.93 1.88 2.60(3) 133.1 1_655
C23A H23B O5 0.96 2.05 2.88(5) 143.4 2_566
C24A H24A O4 0.96 1.43 2.173(7) 129.9 1_576
C24A H24B O1 0.96 1.41 2.175(7) 132.7 1_566
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
N2 Cd1 O1 C1 83.6(7) . . . .
N5 Cd1 O1 C1 -93.0(7) 1_444 . . .
O2 Cd1 O1 C1 -14.1(8) 2_566 . . .
O4 Cd1 O1 C1 173.6(7) 1_565 . . .
O3 Cd1 O1 C1 -172.9(6) 1_565 . . .
C8 Cd1 O1 C1 178.3(7) 1_565 . . .
O1 Cd1 N2 C9 153.5(9) . . . .
N5 Cd1 N2 C9 -41.4(19) 1_444 . . .
O2 Cd1 N2 C9 -88.0(9) 2_566 . . .
O4 Cd1 N2 C9 63.5(9) 1_565 . . .
O3 Cd1 N2 C9 10.1(9) 1_565 . . .
C8 Cd1 N2 C9 36.6(9) 1_565 . . .
O1 Cd1 N2 C10 -26.7(11) . . . .
N5 Cd1 N2 C10 138.4(14) 1_444 . . .
O2 Cd1 N2 C10 91.8(11) 2_566 . . .
O4 Cd1 N2 C10 -116.7(11) 1_565 . . .
O3 Cd1 N2 C10 -170.1(11) 1_565 . . .
C8 Cd1 N2 C10 -143.5(11) 1_565 . . .
C4 C3 C2 C7 2.6(14) . . . .
C4 C3 C2 C1 -178.0(9) . . . .
C2 C3 C4 C5 1.2(14) . . . .
C2 C3 C4 C8 -179.4(9) . . . .
Cd1 O2 C1 O1 119.0(14) 2_566 . . .
Cd1 O2 C1 C2 -59(2) 2_566 . . .
Cd1 O1 C1 O2 -17.2(13) . . . .
Cd1 O1 C1 C2 160.6(6) . . . .
C3 C2 C1 O2 1.0(15) . . . .
C7 C2 C1 O2 -179.6(10) . . . .
C3 C2 C1 O1 -176.8(9) . . . .
C7 C2 C1 O1 2.6(13) . . . .
Cd1 O3 C8 O4 1.8(10) 1_545 . . .
Cd1 O3 C8 C4 -177.4(8) 1_545 . . .
Cd1 O4 C8 O3 -1.9(10) 1_545 . . .
Cd1 O4 C8 C4 177.3(7) 1_545 . . .
C5 C4 C8 O3 -153.7(9) . . . .
C3 C4 C8 O3 26.9(14) . . . .
C5 C4 C8 O4 27.1(13) . . . .
C3 C4 C8 O4 -152.3(9) . . . .
C5 C4 C8 Cd1 53(7) . . . 1_545
C3 C4 C8 Cd1 -126(7) . . . 1_545
C3 C2 C7 C6 -3.0(14) . . . .
C1 C2 C7 C6 177.6(9) . . . .
C3 C4 C5 C6 -4.6(14) . . . .
C8 C4 C5 C6 176.0(9) . . . .
C2 C7 C6 C5 -0.4(14) . . . .
C2 C7 C6 N1 -178.6(9) . . . .
C4 C5 C6 C7 4.2(15) . . . .
C4 C5 C6 N1 -177.5(9) . . . .
N1 N1 C6 C7 -26.1(17) 2 . . .
O5 N1 C6 C7 147(3) . . . .
N1 N1 C6 C5 155.6(12) 2 . . .
O5 N1 C6 C5 -31(3) . . . .
C10 N2 C9 N3 0.8(14) . . . .
Cd1 N2 C9 N3 -179.3(7) . . . .
C11 N3 C9 N2 -1.2(14) . . . .
C12 N3 C9 N2 -174.1(11) . . . .
C9 N2 C10 C11 -0.1(16) . . . .
Cd1 N2 C10 C11 -180.0(10) . . . .
C22 N5 C20 N4 2.5(15) . . . .
Cd1 N5 C20 N4 -174.7(7) 1_666 . . .
C21 N4 C20 N5 -3.2(15) . . . .
C19 N4 C20 N5 -176.9(12) . . . .
C9 N3 C12 C13 93.4(15) . . . .
C11 N3 C12 C13 -78.1(17) . . . .
N3 C12 C13 C14A 80(2) . . . .
N3 C12 C13 C14B 168(2) . . . .
N3 C12 C13 C18A -109.6(17) . . . .
N3 C12 C13 C18B -5(2) . . . .
N2 C10 C11 N3 -0.6(17) . . . .
C9 N3 C11 C10 1.0(16) . . . .
C12 N3 C11 C10 174.0(12) . . . .
C21 N4 C19 C16 130.6(15) . . . .
C20 N4 C19 C16 -57(2) . . . .
C15A C16 C19 N4 79(2) . . . .
C15B C16 C19 N4 -14(3) . . . .
C17B C16 C19 N4 159.3(15) . . . .
C17A C16 C19 N4 -98.3(18) . . . .
C20 N4 C21 C22 2.4(16) . . . .
C19 N4 C21 C22 176.3(13) . . . .
N4 C21 C22 N5 -1.0(18) . . . .
C20 N5 C22 C21 -0.9(17) . . . .
Cd1 N5 C22 C21 176.4(10) 1_666 . . .
C14A C13 C18B C17B 61(2) . . . .
C14B C13 C18B C17B 6(3) . . . .
C18A C13 C18B C17B -60(2) . . . .
C12 C13 C18B C17B 179.5(18) . . . .
C13 C18B C17B C16 3(3) . . . .
C15A C16 C17B C18B -63(2) . . . .
C15B C16 C17B C18B -12(3) . . . .
C19 C16 C17B C18B 174.3(19) . . . .
C17A C16 C17B C18B 55(2) . . . .
C14A C13 C18A C17A -10(3) . . . .
C14B C13 C18A C17A -63(3) . . . .
C18B C13 C18A C17A 56(2) . . . .
C12 C13 C18A C17A 179(2) . . . .
C13 C18A C17A C16 1(3) . . . .
C15A C16 C17A C18A 7(3) . . . .
C15B C16 C17A C18A 61(2) . . . .
C17B C16 C17A C18A -58(3) . . . .
C19 C16 C17A C18A -175.6(19) . . . .
C15A C16 C15B C14B 62(3) . . . .
C17B C16 C15B C14B 11(4) . . . .
C19 C16 C15B C14B -176(2) . . . .
C17A C16 C15B C14B -67(3) . . . .
C15B C16 C15A C14A -61(3) . . . .
C17B C16 C15A C14A 71(3) . . . .
C19 C16 C15A C14A 176(2) . . . .
C17A C16 C15A C14A -7(3) . . . .
C14B C13 C14A C15A 63(3) . . . .
C18A C13 C14A C15A 11(4) . . . .
C18B C13 C14A C15A -66(3) . . . .
C12 C13 C14A C15A -179(2) . . . .
C16 C15A C14A C13 -2(4) . . . .
C14A C13 C14B C15B -62(3) . . . .
C18A C13 C14B C15B 70(3) . . . .
C18B C13 C14B C15B -7(4) . . . .
C12 C13 C14B C15B 179(3) . . . .
C16 C15B C14B C13 -1(5) . . . .
O6A C25A N6A C23A 168.2(16) . . . .
O6A C25A N6A C24A -23(4) . . . .
