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#$Date: 2025-07-06 18:10:29 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/00/7250061.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_7250061
loop_
_publ_author_name
'Li, Shaodong'
'Li, Mengzhao'
'Li, Jia'
'Zhang, Yang'
'Su, Feng'
'Ma, Longlong'
'Wang, Guangyan'
'Li, Xinlei'
'Wang, Zhijun'
_publ_section_title
;
 Two pH-directed coordination polymers of cadmium isomers based on a
 semi-rigid polycarboxylic acid: crystal structure and fluorescence
 sensing of tetracyclines
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2354
_journal_page_last               2365
_journal_paper_doi               10.1039/D5CE00103J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C36 H24 Cd2 N4 O10'
_chemical_formula_sum            'C36 H24 Cd2 N4 O10'
_chemical_formula_weight         897.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-01-24 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.130(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.155(2)
_cell_length_b                   17.698(5)
_cell_length_c                   26.296(8)
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.78
_cell_volume                     3324.9(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23936
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         3.075
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.110
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0495
_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)+(0.1000P)²+12.2870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5573
_reflns_number_total             5788
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00103j2.cif
_cod_data_source_block           CP-2
_cod_depositor_comments
'Adding full bibliography for 7250060--7250061.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7250061
_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   0.775
_shelx_estimated_absorpt_t_max   0.824
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.28691(5) 0.44487(2) 0.04001(2) 0.02904(16) Uani 1 1 d . . . . .
Cd2 Cd 0.74480(9) 0.96926(3) 0.13481(2) 0.0604(2) Uani 1 1 d . . . . .
C1 C 0.4897(16) 0.5705(5) 0.3159(3) 0.071(2) Uani 1 1 d . . . . .
C2 C 0.5696(11) 0.6367(4) 0.2855(2) 0.0551(17) Uani 1 1 d . . . . .
C3 C 0.7478(12) 0.6646(5) 0.2955(3) 0.065(2) Uani 1 1 d . . . . .
H3 H 0.8260 0.6421 0.3206 0.078 Uiso 1 1 calc R U . . .
C4 C 0.4545(9) 0.6712(4) 0.2483(2) 0.0461(14) Uani 1 1 d . . . . .
H4 H 0.3345 0.6524 0.2411 0.055 Uiso 1 1 calc R U . . .
C5 C 0.5156(9) 0.7331(3) 0.2218(2) 0.0410(13) Uani 1 1 d . . . . .
C6 C 0.8103(11) 0.7248(5) 0.2690(3) 0.0627(19) Uani 1 1 d . . . . .
H6 H 0.9323 0.7416 0.2758 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6970(9) 0.7625(4) 0.2318(2) 0.0467(14) Uani 1 1 d . . . . .
C8 C 0.7764(10) 0.8305(4) 0.2068(2) 0.0518(16) Uani 1 1 d . . . . .
C9 C 0.4313(8) 0.6829(3) 0.1180(2) 0.0350(11) Uani 1 1 d . . . . .
H9 H 0.5581 0.6779 0.1272 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3188(8) 0.7264(3) 0.1467(2) 0.0359(12) Uani 1 1 d . . . . .
C11 C 0.1289(9) 0.7332(3) 0.1347(2) 0.0401(13) Uani 1 1 d . . . . .
H11 H 0.0544 0.7626 0.1548 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3526(7) 0.6457(3) 0.07452(19) 0.0281(10) Uani 1 1 d . . . . .
C13 C 0.1632(7) 0.6513(3) 0.06191(19) 0.0289(10) Uani 1 1 d . . . . .
C14 C 0.0511(7) 0.6958(3) 0.0927(2) 0.0376(12) Uani 1 1 d . . . . .
H14 H -0.0766 0.7000 0.0845 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4813(7) 0.6025(3) 0.0410(2) 0.0357(13) Uani 1 1 d . . . . .
C16 C 0.0762(6) 0.6098(3) 0.01633(19) 0.0274(10) Uani 1 1 d . . . . .
C17 C -0.0487(9) 0.5030(3) 0.1114(2) 0.0426(13) Uani 1 1 d . . . . .
H17 H -0.1177 0.5043 0.0804 0.051 Uiso 1 1 calc R U . . .
C18 C -0.1246(11) 0.5339(4) 0.1538(3) 0.0537(17) Uani 1 1 d . . . . .
H18 H -0.2415 0.5570 0.1511 0.064 Uiso 1 1 calc R U . . .
C19 C -0.0276(13) 0.5303(5) 0.1992(3) 0.069(2) Uani 1 1 d . . . . .
H19 H -0.0767 0.5510 0.2281 0.083 Uiso 1 1 calc R U . . .
C20 C 0.1448(12) 0.4957(5) 0.2022(2) 0.0596(19) Uani 1 1 d . . . . .
H20 H 0.2125 0.4924 0.2334 0.071 Uiso 1 1 calc R U . . .
C21 C 0.2181(9) 0.4654(3) 0.1584(2) 0.0417(13) Uani 1 1 d . . . . .
C22 C 0.3989(9) 0.4228(4) 0.1589(2) 0.0423(14) Uani 1 1 d . . . . .
C23 C 0.6117(11) 0.3590(5) 0.1126(3) 0.067(2) Uani 1 1 d . . . . .
H23 H 0.6480 0.3423 0.0810 0.080 Uiso 1 1 calc R U . . .
C24 C 0.7258(12) 0.3422(5) 0.1556(3) 0.071(2) Uani 1 1 d . . . . .
H24 H 0.8350 0.3141 0.1534 0.085 Uiso 1 1 calc R U . . .
C36 C 0.7039(13) 0.9299(6) -0.0340(3) 0.074(3) Uani 1 1 d . . . . .
H36 H 0.7156 0.9611 -0.0622 0.089 Uiso 1 1 calc R U . . .
C25 C 0.6703(11) 0.3689(5) 0.2015(3) 0.067(2) Uani 1 1 d . . . . .
H25 H 0.7425 0.3590 0.2312 0.081 Uiso 1 1 calc R U . . .
C26 C 0.5101(11) 0.4098(5) 0.2034(3) 0.0581(19) Uani 1 1 d . . . . .
H26 H 0.4745 0.4291 0.2343 0.070 Uiso 1 1 calc R U . . .
C27 C 0.6630(13) 0.8428(4) 0.0483(4) 0.071(2) Uani 1 1 d . . . . .
H27 H 0.6472 0.8128 0.0768 0.086 Uiso 1 1 calc R U . . .
C28 C 0.6420(14) 0.8101(5) 0.0005(5) 0.088(3) Uani 1 1 d . . . . .
H28 H 0.6132 0.7590 -0.0031 0.105 Uiso 1 1 calc R U . . .
C29 C 0.6647(14) 0.8547(7) -0.0414(4) 0.087(3) Uani 1 1 d . . . . .
H29 H 0.6539 0.8343 -0.0740 0.105 Uiso 1 1 calc R U . . .
C30 C 0.7260(10) 0.9600(4) 0.0141(3) 0.0499(16) Uani 1 1 d . . . . .
C31 C 0.7737(10) 1.0396(4) 0.0236(3) 0.0505(16) Uani 1 1 d . . . . .
C32 C 0.8015(15) 1.0918(5) -0.0143(4) 0.082(3) Uani 1 1 d . . . . .
H32 H 0.7883 1.0773 -0.0483 0.099 Uiso 1 1 calc R U . . .
C33 C 0.8480(17) 1.1640(6) -0.0022(6) 0.108(5) Uani 1 1 d . . . . .
H33 H 0.8686 1.1986 -0.0279 0.129 Uiso 1 1 calc R U . . .
C34 C 0.8647(18) 1.1861(6) 0.0474(7) 0.112(5) Uani 1 1 d . . . . .
H34 H 0.8940 1.2359 0.0559 0.135 Uiso 1 1 calc R U . . .
C35 C 0.8374(15) 1.1337(5) 0.0844(5) 0.087(3) Uani 1 1 d . . . . .
H35 H 0.8477 1.1483 0.1184 0.105 Uiso 1 1 calc R U . . .
N1 N 0.7959(10) 1.0615(3) 0.0726(3) 0.0608(16) Uani 1 1 d . . . . .
N2 N 0.7048(9) 0.9155(3) 0.0550(2) 0.0541(14) Uani 1 1 d . . . . .
N3 N 0.1216(7) 0.4713(3) 0.11360(17) 0.0367(10) Uani 1 1 d . . . . .
N4 N 0.4519(8) 0.3980(3) 0.1144(2) 0.0477(12) Uani 1 1 d . . . . .
O1 O 0.6805(10) 0.8614(5) 0.1727(3) 0.100(2) Uani 1 1 d . . . . .
O2 O 0.9350(8) 0.8516(4) 0.2207(2) 0.0765(16) Uani 1 1 d . . . . .
O3 O 0.5917(12) 0.5342(4) 0.3452(2) 0.093(2) Uani 1 1 d . . . . .
O4 O 0.3106(12) 0.5619(4) 0.3101(2) 0.091(2) Uani 1 1 d . . . . .
O5 O 0.3901(7) 0.7682(2) 0.18798(17) 0.0528(12) Uani 1 1 d . . . . .
O6 O 0.5382(6) 0.5387(3) 0.0543(2) 0.0524(12) Uani 1 1 d . . . . .
O7 O 0.5248(6) 0.6357(3) 0.00136(17) 0.0486(11) Uani 1 1 d . . . . .
O8 O 0.1559(5) 0.5512(2) 0.00223(14) 0.0314(8) Uani 1 1 d . . . . .
O9 O -0.0725(5) 0.6363(2) -0.00347(17) 0.0451(10) Uani 1 1 d . . . . .
O11 O 1.0613(11) 0.9548(4) 0.1551(3) 0.108(3) Uani 1 1 d . . . . .
H11A H 1.1447 0.9872 0.1545 0.162 Uiso 1 1 d R U . . .
H11B H 1.1124 0.9187 0.1710 0.162 Uiso 1 1 d 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'
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'
Cd Cd -0.8075 1.2024 '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
O9 Cd1 O7 78.81(15) 3_565 3_665 ?
O9 Cd1 O8 94.85(14) 3_565 . ?
O7 Cd1 O8 122.85(16) 3_665 . ?
O9 Cd1 N3 96.56(17) 3_565 . ?
O7 Cd1 N3 148.01(18) 3_665 . ?
O8 Cd1 N3 88.95(15) . . ?
O9 Cd1 N4 114.82(18) 3_565 . ?
O7 Cd1 N4 83.97(18) 3_665 . ?
O8 Cd1 N4 144.27(16) . . ?
N3 Cd1 N4 69.15(18) . . ?
O9 Cd1 O6 163.82(18) 3_565 . ?
O7 Cd1 O6 92.80(15) 3_665 . ?
O8 Cd1 O6 77.97(14) . . ?
N3 Cd1 O6 97.77(17) . . ?
N4 Cd1 O6 77.53(19) . . ?
O1 Cd2 O4 107.0(3) . 2_655 ?
O1 Cd2 N2 92.0(3) . . ?
O4 Cd2 N2 150.9(2) 2_655 . ?
O1 Cd2 O11 91.5(3) . . ?
O4 Cd2 O11 97.9(3) 2_655 . ?
N2 Cd2 O11 103.6(3) . . ?
O1 Cd2 N1 162.8(3) . . ?
O4 Cd2 N1 89.0(2) 2_655 . ?
N2 Cd2 N1 70.7(2) . . ?
O11 Cd2 N1 92.9(3) . . ?
O3 C1 O4 124.8(9) . . ?
O3 C1 C2 120.1(10) . . ?
O4 C1 C2 114.9(8) . . ?
C3 C2 C4 119.0(7) . . ?
C3 C2 C1 122.5(7) . . ?
C4 C2 C1 118.5(7) . . ?
C6 C3 C2 120.6(7) . . ?
C5 C4 C2 120.9(6) . . ?
O5 C5 C4 118.1(6) . . ?
O5 C5 C7 121.0(6) . . ?
C4 C5 C7 120.8(6) . . ?
C3 C6 C7 122.3(7) . . ?
C6 C7 C5 116.4(6) . . ?
C6 C7 C8 118.0(6) . . ?
C5 C7 C8 125.6(6) . . ?
O1 C8 O2 123.5(8) . . ?
O1 C8 C7 117.9(7) . . ?
O2 C8 C7 118.6(7) . . ?
C10 C9 C12 119.2(5) . . ?
C9 C10 C11 121.6(5) . . ?
C9 C10 O5 121.9(5) . . ?
C11 C10 O5 116.5(5) . . ?
C14 C11 C10 119.3(5) . . ?
C13 C12 C9 120.3(5) . . ?
C13 C12 C15 121.0(4) . . ?
C9 C12 C15 118.6(4) . . ?
C12 C13 C14 118.9(5) . . ?
C12 C13 C16 120.8(4) . . ?
C14 C13 C16 120.3(5) . . ?
C11 C14 C13 120.7(5) . . ?
O6 C15 O7 124.7(5) . . ?
O6 C15 C12 119.6(6) . . ?
O7 C15 C12 115.7(5) . . ?
O8 C16 O9 125.4(5) . . ?
O8 C16 C13 117.7(4) . . ?
O9 C16 C13 116.9(5) . . ?
N3 C17 C18 122.0(6) . . ?
C19 C18 C17 119.3(7) . . ?
C18 C19 C20 119.2(7) . . ?
C19 C20 C21 119.9(7) . . ?
N3 C21 C20 119.8(6) . . ?
N3 C21 C22 116.8(5) . . ?
C20 C21 C22 123.3(6) . . ?
N4 C22 C26 120.5(6) . . ?
N4 C22 C21 116.7(5) . . ?
C26 C22 C21 122.8(6) . . ?
N4 C23 C24 123.0(8) . . ?
C25 C24 C23 117.1(8) . . ?
C29 C36 C30 121.2(9) . . ?
C26 C25 C24 120.1(6) . . ?
C25 C26 C22 119.9(7) . . ?
N2 C27 C28 122.5(9) . . ?
C29 C28 C27 118.5(9) . . ?
C36 C29 C28 118.5(9) . . ?
N2 C30 C36 119.7(7) . . ?
N2 C30 C31 117.4(6) . . ?
C36 C30 C31 122.9(7) . . ?
N1 C31 C32 118.9(8) . . ?
N1 C31 C30 116.9(6) . . ?
C32 C31 C30 124.1(8) . . ?
C33 C32 C31 120.3(10) . . ?
C32 C33 C34 120.4(9) . . ?
C33 C34 C35 118.6(11) . . ?
N1 C35 C34 121.3(11) . . ?
C35 N1 C31 120.5(8) . . ?
C35 N1 Cd2 122.7(7) . . ?
C31 N1 Cd2 116.8(5) . . ?
C27 N2 C30 119.6(7) . . ?
C27 N2 Cd2 122.4(5) . . ?
C30 N2 Cd2 118.1(5) . . ?
C21 N3 C17 119.6(5) . . ?
C21 N3 Cd1 116.6(4) . . ?
C17 N3 Cd1 122.8(4) . . ?
C22 N4 C23 119.3(6) . . ?
C22 N4 Cd1 117.2(4) . . ?
C23 N4 Cd1 122.4(5) . . ?
C8 O1 Cd2 126.3(6) . . ?
C1 O4 Cd2 102.7(6) . 2_645 ?
C5 O5 C10 117.6(4) . . ?
C15 O6 Cd1 110.1(3) . . ?
C15 O7 Cd1 106.5(4) . 3_665 ?
C16 O8 Cd1 137.0(3) . . ?
C16 O9 Cd1 118.6(3) . 3_565 ?
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 O9 2.276(4) 3_565 ?
Cd1 O7 2.278(4) 3_665 ?
Cd1 O8 2.303(4) . ?
Cd1 N3 2.369(5) . ?
Cd1 N4 2.379(5) . ?
Cd1 O6 2.461(5) . ?
Cd2 O1 2.214(7) . ?
Cd2 O4 2.238(6) 2_655 ?
Cd2 N2 2.307(6) . ?
Cd2 O11 2.312(8) . ?
Cd2 N1 2.354(6) . ?
C1 O3 1.215(11) . ?
C1 O4 1.291(13) . ?
C1 C2 1.544(12) . ?
C2 C3 1.379(11) . ?
C2 C4 1.385(10) . ?
C3 C6 1.363(12) . ?
C4 C5 1.383(9) . ?
C5 O5 1.378(7) . ?
C5 C7 1.409(9) . ?
C6 C7 1.406(10) . ?
C7 C8 1.498(10) . ?
C8 O1 1.226(9) . ?
C8 O2 1.231(9) . ?
C9 C10 1.369(8) . ?
C9 C12 1.411(7) . ?
C10 C11 1.383(9) . ?
C10 O5 1.389(7) . ?
C11 C14 1.378(8) . ?
C12 C13 1.381(7) . ?
C12 C15 1.517(7) . ?
C13 C14 1.410(7) . ?
C13 C16 1.510(7) . ?
C15 O6 1.245(8) . ?
C15 O7 1.250(8) . ?
C16 O8 1.249(6) . ?
C16 O9 1.250(6) . ?
C17 N3 1.340(8) . ?
C17 C18 1.379(9) . ?
C18 C19 1.350(12) . ?
C19 C20 1.375(12) . ?
C20 C21 1.398(9) . ?
C21 N3 1.338(8) . ?
C21 C22 1.496(9) . ?
C22 N4 1.324(8) . ?
C22 C26 1.398(9) . ?
C23 N4 1.339(9) . ?
C23 C24 1.391(10) . ?
C24 C25 1.374(13) . ?
C36 C29 1.373(15) . ?
C36 C30 1.374(11) . ?
C25 C26 1.359(12) . ?
C27 N2 1.331(10) . ?
C27 C28 1.384(13) . ?
C28 C29 1.373(15) . ?
C30 N2 1.350(9) . ?
C30 C31 1.467(10) . ?
C31 N1 1.347(10) . ?
C31 C32 1.381(10) . ?
C32 C33 1.353(17) . ?
C33 C34 1.359(19) . ?
C34 C35 1.367(16) . ?
C35 N1 1.345(11) . ?
O4 Cd2 2.238(6) 2_645 ?
O7 Cd1 2.278(4) 3_665 ?
O9 Cd1 2.276(4) 3_565 ?
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
O3 C1 C2 C3 -10.1(12) . . . . ?
O4 C1 C2 C3 165.3(7) . . . . ?
O3 C1 C2 C4 172.7(7) . . . . ?
O4 C1 C2 C4 -11.9(10) . . . . ?
C4 C2 C3 C6 -0.4(11) . . . . ?
C1 C2 C3 C6 -177.6(7) . . . . ?
C3 C2 C4 C5 -0.6(10) . . . . ?
C1 C2 C4 C5 176.7(6) . . . . ?
C2 C4 C5 O5 -175.3(6) . . . . ?
C2 C4 C5 C7 0.3(9) . . . . ?
C2 C3 C6 C7 1.8(12) . . . . ?
C3 C6 C7 C5 -2.1(11) . . . . ?
C3 C6 C7 C8 176.9(7) . . . . ?
O5 C5 C7 C6 176.5(6) . . . . ?
C4 C5 C7 C6 1.0(9) . . . . ?
O5 C5 C7 C8 -2.5(9) . . . . ?
C4 C5 C7 C8 -177.9(6) . . . . ?
C6 C7 C8 O1 176.9(7) . . . . ?
C5 C7 C8 O1 -4.2(10) . . . . ?
C6 C7 C8 O2 -1.7(9) . . . . ?
C5 C7 C8 O2 177.2(6) . . . . ?
C12 C9 C10 C11 1.7(9) . . . . ?
C12 C9 C10 O5 -175.8(5) . . . . ?
C9 C10 C11 C14 -0.6(9) . . . . ?
O5 C10 C11 C14 177.0(5) . . . . ?
C10 C9 C12 C13 -2.0(8) . . . . ?
C10 C9 C12 C15 175.5(5) . . . . ?
C9 C12 C13 C14 1.2(8) . . . . ?
C15 C12 C13 C14 -176.3(5) . . . . ?
C9 C12 C13 C16 -178.1(5) . . . . ?
C15 C12 C13 C16 4.4(8) . . . . ?
C10 C11 C14 C13 -0.2(9) . . . . ?
C12 C13 C14 C11 -0.1(8) . . . . ?
C16 C13 C14 C11 179.2(5) . . . . ?
C13 C12 C15 O6 -104.0(6) . . . . ?
C9 C12 C15 O6 78.5(6) . . . . ?
C13 C12 C15 O7 77.2(6) . . . . ?
C9 C12 C15 O7 -100.3(6) . . . . ?
C12 C13 C16 O8 26.1(7) . . . . ?
C14 C13 C16 O8 -153.2(5) . . . . ?
C12 C13 C16 O9 -155.5(5) . . . . ?
C14 C13 C16 O9 25.2(7) . . . . ?
N3 C17 C18 C19 -1.9(11) . . . . ?
C17 C18 C19 C20 -0.2(12) . . . . ?
C18 C19 C20 C21 0.6(13) . . . . ?
C19 C20 C21 N3 1.1(11) . . . . ?
C19 C20 C21 C22 -176.2(7) . . . . ?
N3 C21 C22 N4 3.3(8) . . . . ?
C20 C21 C22 N4 -179.4(6) . . . . ?
N3 C21 C22 C26 -177.4(6) . . . . ?
C20 C21 C22 C26 -0.1(10) . . . . ?
N4 C23 C24 C25 -1.3(14) . . . . ?
C23 C24 C25 C26 0.0(13) . . . . ?
C24 C25 C26 C22 1.9(12) . . . . ?
N4 C22 C26 C25 -2.5(10) . . . . ?
C21 C22 C26 C25 178.2(6) . . . . ?
N2 C27 C28 C29 -0.2(15) . . . . ?
C30 C36 C29 C28 2.1(15) . . . . ?
C27 C28 C29 C36 -1.2(15) . . . . ?
C29 C36 C30 N2 -1.6(13) . . . . ?
C29 C36 C30 C31 178.0(8) . . . . ?
N2 C30 C31 N1 1.2(10) . . . . ?
C36 C30 C31 N1 -178.4(7) . . . . ?
N2 C30 C31 C32 179.4(8) . . . . ?
C36 C30 C31 C32 -0.2(12) . . . . ?
N1 C31 C32 C33 -0.9(13) . . . . ?
C30 C31 C32 C33 -179.0(9) . . . . ?
C31 C32 C33 C34 -1.1(17) . . . . ?
C32 C33 C34 C35 1.3(19) . . . . ?
C33 C34 C35 N1 0.4(18) . . . . ?
C34 C35 N1 C31 -2.4(15) . . . . ?
C34 C35 N1 Cd2 -179.4(8) . . . . ?
C32 C31 N1 C35 2.6(12) . . . . ?
C30 C31 N1 C35 -179.2(8) . . . . ?
C32 C31 N1 Cd2 179.8(6) . . . . ?
C30 C31 N1 Cd2 -2.0(9) . . . . ?
C28 C27 N2 C30 0.8(13) . . . . ?
C28 C27 N2 Cd2 -178.9(7) . . . . ?
C36 C30 N2 C27 0.1(11) . . . . ?
C31 C30 N2 C27 -179.5(7) . . . . ?
C36 C30 N2 Cd2 179.8(6) . . . . ?
C31 C30 N2 Cd2 0.2(8) . . . . ?
C20 C21 N3 C17 -3.1(9) . . . . ?
C22 C21 N3 C17 174.3(5) . . . . ?
C20 C21 N3 Cd1 165.9(5) . . . . ?
C22 C21 N3 Cd1 -16.7(7) . . . . ?
C18 C17 N3 C21 3.6(9) . . . . ?
C18 C17 N3 Cd1 -164.7(5) . . . . ?
C26 C22 N4 C23 1.2(10) . . . . ?
C21 C22 N4 C23 -179.5(7) . . . . ?
C26 C22 N4 Cd1 -167.5(5) . . . . ?
C21 C22 N4 Cd1 11.8(7) . . . . ?
C24 C23 N4 C22 0.7(13) . . . . ?
C24 C23 N4 Cd1 168.9(7) . . . . ?
O2 C8 O1 Cd2 -8.7(12) . . . . ?
C7 C8 O1 Cd2 172.7(5) . . . . ?
O3 C1 O4 Cd2 0.1(10) . . . 2_645 ?
C2 C1 O4 Cd2 -175.0(5) . . . 2_645 ?
C4 C5 O5 C10 -62.7(7) . . . . ?
C7 C5 O5 C10 121.7(6) . . . . ?
C9 C10 O5 C5 -45.7(8) . . . . ?
C11 C10 O5 C5 136.7(6) . . . . ?
O7 C15 O6 Cd1 -105.6(5) . . . . ?
C12 C15 O6 Cd1 75.7(5) . . . . ?
O6 C15 O7 Cd1 2.0(6) . . . 3_665 ?
C12 C15 O7 Cd1 -179.2(3) . . . 3_665 ?
O9 C16 O8 Cd1 -133.1(5) . . . . ?
C13 C16 O8 Cd1 45.3(7) . . . . ?
O8 C16 O9 Cd1 30.3(7) . . . 3_565 ?
C13 C16 O9 Cd1 -148.0(3) . . . 3_565 ?
