#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:35:44 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240047.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_7240047
loop_
_publ_author_name
'Zhang, Li-Qing'
'Wang, Xiu-Wen'
'Gu, Lei'
'Yu, Ying-Hui'
'Gao, Jin-Sheng'
_publ_section_title
;
 Three pairs of luminescent coordination polymers based on CoII and CdII
 clusters for the detection of antibiotics, pesticides and chiral nitro
 aromatic compounds
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              9476
_journal_page_last               9485
_journal_paper_doi               10.1039/D0RA00329H
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C50 H40 Cd2 N4 O16'
_chemical_formula_weight         1177.660
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2019-07-13
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-11-14 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 101.676(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   10.0363(3)
_cell_length_b                   22.7634(8)
_cell_length_c                   11.2352(3)
_cell_volume                     2513.68(13)
_refine_ls_R_factor_all          0.037
_cod_data_source_file            d0ra00329h2.cif
_cod_data_source_block           z79
_cod_depositor_comments
'Adding full bibliography for 7240042--7240047.cif.'
_cod_original_cell_volume        2513.7(1)
_cod_original_sg_symbol_Hall     P_2yb
_cod_database_code               7240047
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Cd1 Cd 0.8426(0) 0.9646(0) 0.3987(0) 1.000 2 a ? d Uani 0.03430(6)
Cd2 Cd 0.9831(0) 1.0352(0) 0.1162(0) 1.000 2 a ? d Uani 0.03774(7)
N1 N 0.9464(3) 0.8846(2) 0.3257(3) 1.000 2 a ? d Uani 0.0393(7)
N2 N 1.0532(3) 0.9495(1) 0.5290(3) 1.000 2 a ? d Uani 0.0395(7)
N3 N 1.0554(3) 0.9478(2) 0.0418(4) 1.000 2 a ? d Uani 0.0471(8)
N4 N 1.1747(4) 1.0011(2) 0.2536(3) 1.000 2 a ? d Uani 0.0503(9)
C1 C 0.8949(5) 0.8543(2) 0.2279(4) 1.000 2 a ? d Uani 0.0519(9)
H1A H 0.8161 0.8679 0.1771 1.000 2 a ? calc Uiso 0.06200
C2 C 0.9548(6) 0.8017(2) 0.1968(6) 1.000 2 a ? d Uani 0.0650(11)
H2A H 0.9149 0.7808 0.1276 1.000 2 a ? calc Uiso 0.07800
C3 C 1.0673(6) 0.7828(2) 0.2668(6) 1.000 2 a ? d Uani 0.0668(11)
H3A H 1.1089 0.7489 0.2461 1.000 2 a ? calc Uiso 0.08000
C4 C 1.1271(5) 0.8145(2) 0.3759(5) 1.000 2 a ? d Uani 0.0583(10)
C5 C 1.2499(6) 0.7967(3) 0.4577(6) 1.000 2 a ? d Uani 0.0721(12)
H5A H 1.2923 0.7620 0.4426 1.000 2 a ? calc Uiso 0.08600
C6 C 1.3028(6) 0.8278(3) 0.5517(6) 1.000 2 a ? d Uani 0.0742(13)
H6A H 1.3850 0.8160 0.5997 1.000 2 a ? calc Uiso 0.08900
C7 C 1.2386(5) 0.8803(2) 0.5843(5) 1.000 2 a ? d Uani 0.0578(10)
C8 C 1.2901(6) 0.9159(3) 0.6873(5) 1.000 2 a ? d Uani 0.0675(12)
H8A H 1.3695 0.9052 0.7411 1.000 2 a ? calc Uiso 0.08100
C9 C 1.2235(5) 0.9653(3) 0.7065(5) 1.000 2 a ? d Uani 0.0670(11)
H9A H 1.2563 0.9885 0.7742 1.000 2 a ? calc Uiso 0.08000
C10 C 1.1059(5) 0.9814(2) 0.6252(4) 1.000 2 a ? d Uani 0.0572(10)
H10A H 1.0624 1.0161 0.6391 1.000 2 a ? calc Uiso 0.06900
C11 C 1.1172(4) 0.8992(2) 0.5062(4) 1.000 2 a ? d Uani 0.0449(8)
C12 C 1.0623(4) 0.8656(2) 0.4001(4) 1.000 2 a ? d Uani 0.0430(8)
C13 C 0.9986(5) 0.9228(3) -0.0631(5) 1.000 2 a ? d Uani 0.0632(11)
H13A H 0.9190 0.9388 -0.1083 1.000 2 a ? calc Uiso 0.07600
C14 C 1.0553(7) 0.8725(3) -0.1086(7) 1.000 2 a ? d Uani 0.0798(15)
H14A H 1.0154 0.8564 -0.1833 1.000 2 a ? calc Uiso 0.09600
C15 C 1.1681(7) 0.8489(3) -0.0408(7) 1.000 2 a ? d Uani 0.0750(13)
H15A H 1.2044 0.8151 -0.0679 1.000 2 a ? calc Uiso 0.09000
C16 C 1.2313(6) 0.8736(2) 0.0681(6) 1.000 2 a ? d Uani 0.0675(11)
C17 C 1.3536(6) 0.8506(3) 0.1447(7) 1.000 2 a ? d Uani 0.0789(13)
H17A H 1.3936 0.8168 0.1212 1.000 2 a ? calc Uiso 0.09500
C18 C 1.4084(6) 0.8766(3) 0.2461(7) 1.000 2 a ? d Uani 0.0796(13)
H18A H 1.4873 0.8607 0.2927 1.000 2 a ? calc Uiso 0.09500
C19 C 1.3534(5) 0.9283(3) 0.2889(5) 1.000 2 a ? d Uani 0.0663(11)
C20 C 1.4123(6) 0.9579(3) 0.3948(6) 1.000 2 a ? d Uani 0.0789(13)
H20A H 1.4915 0.9435 0.4437 1.000 2 a ? calc Uiso 0.09500
C21 C 1.3557(6) 1.0065(3) 0.4261(6) 1.000 2 a ? d Uani 0.0768(13)
H21A H 1.3970 1.0269 0.4956 1.000 2 a ? calc Uiso 0.09200
C22 C 1.2333(5) 1.0276(3) 0.3548(5) 1.000 2 a ? d Uani 0.0661(11)
H22A H 1.1930 1.0610 0.3797 1.000 2 a ? calc Uiso 0.07900
C23 C 1.2328(4) 0.9521(2) 0.2199(5) 1.000 2 a ? d Uani 0.0551(10)
C24 C 1.1716(4) 0.9234(2) 0.1074(5) 1.000 2 a ? d Uani 0.0528(9)
C25 C 0.7333(4) 0.9291(2) 0.5922(3) 1.000 2 a ? d Uani 0.0382(7)
C26 C 0.6893(4) 0.9159(2) 0.7090(3) 1.000 2 a ? d Uani 0.0363(7)
C27 C 0.6470(4) 0.9623(2) 0.7728(3) 1.000 2 a ? d Uani 0.0377(7)
H27A H 0.6427 1.0003 0.7421 1.000 2 a ? calc Uiso 0.04500
C28 C 0.6109(4) 0.9504(2) 0.8849(3) 1.000 2 a ? d Uani 0.0384(7)
C29 C 0.6174(4) 0.8939(2) 0.9302(3) 1.000 2 a ? d Uani 0.0409(7)
H29A H 0.5929 0.8864 1.0043 1.000 2 a ? calc Uiso 0.04900
C30 C 0.6602(4) 0.8485(2) 0.8654(4) 1.000 2 a ? d Uani 0.0424(8)
C31 C 0.6954(4) 0.8589(2) 0.7536(4) 1.000 2 a ? d Uani 0.0416(8)
H31A H 0.7225 0.8281 0.7095 1.000 2 a ? calc Uiso 0.05000
C32 C 0.5415(4) 0.9920(2) 1.0586(3) 1.000 2 a ? d Uani 0.0404(8)
H32A H 0.4823 0.9582 1.0629 1.000 2 a ? calc Uiso 0.04800
C33 C 0.6739(4) 0.9846(2) 1.1511(3) 1.000 2 a ? d Uani 0.0387(7)
C34 C 0.4706(5) 1.0473(2) 1.0843(4) 1.000 2 a ? d Uani 0.0612(13)
H34A H 0.3875 1.0517 1.0253 1.000 2 a ? calc Uiso 0.09200
H34B H 0.5286 1.0805 1.0799 1.000 2 a ? calc Uiso 0.09200
H34C H 0.4505 1.0451 1.1642 1.000 2 a ? calc Uiso 0.09200
C35 C 0.6749(6) 0.7431(2) 0.8501(6) 1.000 2 a ? d Uani 0.0692(13)
H35A H 0.6175 0.7478 0.7691 1.000 2 a ? calc Uiso 0.08300
C36 C 0.8184(7) 0.7292(3) 0.8385(6) 1.000 2 a ? d Uani 0.0758(15)
C37 C 0.6208(10) 0.6934(3) 0.9160(9) 1.000 2 a ? d Uani 0.119(3)
H37A H 0.5313 0.7031 0.9279 1.000 2 a ? calc Uiso 0.17800
H37B H 0.6801 0.6873 0.9935 1.000 2 a ? calc Uiso 0.17800
H37C H 0.6165 0.6581 0.8685 1.000 2 a ? calc Uiso 0.17800
C38 C 1.0198(5) 1.0890(2) 0.9123(4) 1.000 2 a ? d Uani 0.0434(8)
C39 C 1.0359(4) 1.1135(2) 0.7908(3) 1.000 2 a ? d Uani 0.0411(8)
C40 C 0.9271(5) 1.1198(2) 0.6969(4) 1.000 2 a ? d Uani 0.0439(8)
H40A H 0.8404 1.1100 0.7080 1.000 2 a ? calc Uiso 0.05300
C41 C 0.9446(5) 1.1406(2) 0.5843(4) 1.000 2 a ? d Uani 0.0458(8)
C42 C 1.0752(5) 1.1552(2) 0.5681(4) 1.000 2 a ? d Uani 0.0516(9)
H42A H 1.0883 1.1696 0.4939 1.000 2 a ? calc Uiso 0.06200
C43 C 1.1845(6) 1.1480(3) 0.6640(5) 1.000 2 a ? d Uani 0.0608(11)
C44 C 1.1674(5) 1.1267(2) 0.7758(4) 1.000 2 a ? d Uani 0.0512(9)
H44A H 1.2418 1.1213 0.8392 1.000 2 a ? calc Uiso 0.06100
C45 C 0.8425(5) 1.1569(2) 0.3758(4) 1.000 2 a ? d Uani 0.0532(10)
H45A H 0.8977 1.1921 0.3716 1.000 2 a ? calc Uiso 0.06400
C46 C 0.9028(5) 1.1043(2) 0.3222(4) 1.000 2 a ? d Uani 0.0522(9)
C47 C 0.6963(8) 1.1665(4) 0.3053(6) 1.000 2 a ? d Uani 0.098(2)
H47A H 0.6507 1.1937 0.3487 1.000 2 a ? calc Uiso 0.14700
H47B H 0.6486 1.1297 0.2970 1.000 2 a ? calc Uiso 0.14700
H47C H 0.6983 1.1820 0.2262 1.000 2 a ? calc Uiso 0.14700
C48 C 1.3559(7) 1.1828(3) 0.5605(6) 1.000 2 a ? d Uani 0.0756(13)
H48A H 1.3039 1.1659 0.4851 1.000 2 a ? calc Uiso 0.09100
C49 C 1.3314(10) 1.2497(4) 0.5609(11) 1.000 2 a ? d Uani 0.1112(19)
C50 C 1.5100(9) 1.1665(5) 0.5739(11) 1.000 2 a ? d Uani 0.130(3)
H50A H 1.5180 1.1259 0.5534 1.000 2 a ? calc Uiso 0.19500
H50B H 1.5565 1.1731 0.6563 1.000 2 a ? calc Uiso 0.19500
H50C H 1.5499 1.1906 0.5203 1.000 2 a ? calc Uiso 0.19500
O1 O 0.7532(4) 0.8873(2) 0.5233(3) 1.000 2 a ? d Uani 0.0600(8)
O2 O 0.7474(3) 0.9810(1) 0.5633(3) 1.000 2 a ? d Uani 0.0479(7)
O3 O 0.5637(4) 0.9979(1) 0.9377(3) 1.000 2 a ? d Uani 0.0504(7)
O4 O 0.6583(3) 0.9714(2) 1.2553(3) 1.000 2 a ? d Uani 0.0602(9)
O5 O 0.7843(3) 0.9905(2) 1.1197(4) 1.000 2 a ? d Uani 0.0652(10)
O6 O 0.6666(4) 0.7947(1) 0.9200(3) 1.000 2 a ? d Uani 0.0619(9)
O7 O 0.9140(5) 0.7441(3) 0.9202(5) 1.000 2 a ? d Uani 0.0939(14)
H7 H 0.9093 0.7265 0.9829 1.000 2 a ? calc Uiso 0.14100
O8 O 0.8270(9) 0.6942(4) 0.7575(6) 1.000 2 a ? d Uani 0.181(5)
O9 O 1.1201(4) 1.0830(2) 0.9954(3) 1.000 2 a ? d Uani 0.0654(10)
O10 O 0.9027(4) 1.0741(2) 0.9244(3) 1.000 2 a ? d Uani 0.0604(9)
O11 O 0.8282(4) 1.1465(2) 0.4979(3) 1.000 2 a ? d Uani 0.0651(10)
O12 O 0.9143(4) 1.0566(1) 0.3741(3) 1.000 2 a ? d Uani 0.0611(9)
O13 O 0.9339(7) 1.1128(2) 0.2215(4) 1.000 2 a ? d Uani 0.1007(19)
O14 O 1.3194(5) 1.1564(3) 0.6565(5) 1.000 2 a ? d Uani 0.116(2)
O15 O 1.3240(18) 1.2694(4) 0.6696(13) 1.000 2 a ? d Uani 0.228(6)
H15 H 1.3539 1.3030 0.6778 1.000 2 a ? calc Uiso 0.34200
O16 O 1.349(2) 1.2715(5) 0.4826(8) 1.000 2 a ? d Uani 0.324(11)
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Cd ? 1.200
N ? 1.200
C ? 1.200
H ? 1.200
O ? 1.200
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Cd1 O12 1_554 . . 94.98(14) no
O4 Cd1 O2 1_554 . . 98.88(12) no
O12 Cd1 O2 . . . 98.28(13) no
O4 Cd1 N1 1_554 . . 99.62(14) no
O12 Cd1 N1 . . . 120.51(14) no
O2 Cd1 N1 . . . 134.90(11) no
O4 Cd1 N2 1_554 . . 171.15(13) no
O12 Cd1 N2 . . . 86.70(12) no
O2 Cd1 N2 . . . 89.45(12) no
N1 Cd1 N2 . . . 72.17(11) no
O4 Cd1 O1 1_554 . . 96.61(13) no
O12 Cd1 O1 . . . 151.15(12) no
O2 Cd1 O1 . . . 53.83(10) no
N1 Cd1 O1 . . . 83.37(12) no
N2 Cd1 O1 . . . 85.88(12) no
O4 Cd1 C25 1_554 . . 100.91(12) no
O12 Cd1 C25 . . . 124.04(14) no
O2 Cd1 C25 . . . 26.56(11) no
N1 Cd1 C25 . . . 109.14(12) no
N2 Cd1 C25 . . . 85.21(12) no
O1 Cd1 C25 . . . 27.44(11) no
O13 Cd2 O5 . . 1_554 93.3(2) no
O13 Cd2 O10 . . 1_554 96.78(16) no
O5 Cd2 O10 1_554 . 1_554 92.64(14) no
O13 Cd2 N3 . . . 169.27(16) no
O5 Cd2 N3 1_554 . . 87.80(13) no
O10 Cd2 N3 1_554 . . 93.83(14) no
O13 Cd2 N4 . . . 98.8(2) no
O5 Cd2 N4 1_554 . . 116.85(14) no
O10 Cd2 N4 1_554 . . 145.51(13) no
N3 Cd2 N4 . . . 71.30(14) no
O13 Cd2 O9 . . 1_554 98.94(17) no
O5 Cd2 O9 1_554 . 1_554 146.51(13) no
O10 Cd2 O9 1_554 . 1_554 55.13(12) no
N3 Cd2 O9 . . 1_554 85.85(15) no
N4 Cd2 O9 . . 1_554 92.03(13) no
O13 Cd2 C38 . . 1_554 100.02(14) no
O5 Cd2 C38 1_554 . 1_554 119.79(14) no
O10 Cd2 C38 1_554 . 1_554 27.85(13) no
N3 Cd2 C38 . . 1_554 88.65(13) no
N4 Cd2 C38 . . 1_554 118.48(13) no
O9 Cd2 C38 1_554 . 1_554 27.33(13) no
C1 N1 C12 . . . 119.3(4) no
C1 N1 Cd1 . . . 125.4(3) no
C12 N1 Cd1 . . . 114.9(3) no
C10 N2 C11 . . . 119.4(4) no
C10 N2 Cd1 . . . 126.4(3) no
C11 N2 Cd1 . . . 113.9(3) no
C13 N3 C24 . . . 118.1(4) no
C13 N3 Cd2 . . . 125.1(3) no
C24 N3 Cd2 . . . 116.6(3) no
C22 N4 C23 . . . 118.6(4) no
C22 N4 Cd2 . . . 125.5(4) no
C23 N4 Cd2 . . . 115.7(3) no
N1 C1 C2 . . . 122.6(5) no
N1 C1 H1A . . . 118.70 no
C2 C1 H1A . . . 118.70 no
C3 C2 C1 . . . 119.1(5) no
C3 C2 H2A . . . 120.50 no
C1 C2 H2A . . . 120.50 no
C2 C3 C4 . . . 120.4(5) no
C2 C3 H3A . . . 119.80 no
C4 C3 H3A . . . 119.80 no
C12 C4 C5 . . . 119.1(5) no
C12 C4 C3 . . . 117.0(5) no
C5 C4 C3 . . . 123.9(5) no
C6 C5 C4 . . . 121.6(5) no
C6 C5 H5A . . . 119.20 no
C4 C5 H5A . . . 119.20 no
C5 C6 C7 . . . 122.1(5) no
C5 C6 H6A . . . 118.90 no
C7 C6 H6A . . . 118.90 no
C11 C7 C8 . . . 117.1(5) no
C11 C7 C6 . . . 117.9(5) no
C8 C7 C6 . . . 125.0(5) no
C9 C8 C7 . . . 119.8(5) no
C9 C8 H8A . . . 120.10 no
C7 C8 H8A . . . 120.10 no
C8 C9 C10 . . . 119.9(5) no
C8 C9 H9A . . . 120.10 no
C10 C9 H9A . . . 120.10 no
N2 C10 C9 . . . 122.7(5) no
N2 C10 H10A . . . 118.70 no
C9 C10 H10A . . . 118.70 no
N2 C11 C7 . . . 121.2(4) no
N2 C11 C12 . . . 119.3(4) no
C7 C11 C12 . . . 119.5(4) no
N1 C12 C4 . . . 121.6(4) no
N1 C12 C11 . . . 118.7(4) no
C4 C12 C11 . . . 119.7(4) no
N3 C13 C14 . . . 122.3(6) no
N3 C13 H13A . . . 118.90 no
C14 C13 H13A . . . 118.90 no
C15 C14 C13 . . . 118.2(6) no
C15 C14 H14A . . . 120.90 no
C13 C14 H14A . . . 120.90 no
C14 C15 C16 . . . 121.7(6) no
C14 C15 H15A . . . 119.20 no
C16 C15 H15A . . . 119.20 no
C15 C16 C24 . . . 117.5(5) no
C15 C16 C17 . . . 124.3(6) no
C24 C16 C17 . . . 118.2(6) no
C18 C17 C16 . . . 120.9(6) no
C18 C17 H17A . . . 119.60 no
C16 C17 H17A . . . 119.60 no
C17 C18 C19 . . . 123.1(6) no
C17 C18 H18A . . . 118.40 no
C19 C18 H18A . . . 118.40 no
C20 C19 C23 . . . 116.9(6) no
C20 C19 C18 . . . 124.2(6) no
C23 C19 C18 . . . 118.8(6) no
C21 C20 C19 . . . 120.1(5) no
C21 C20 H20A . . . 119.90 no
C19 C20 H20A . . . 119.90 no
C20 C21 C22 . . . 120.4(6) no
C20 C21 H21A . . . 119.80 no
C22 C21 H21A . . . 119.80 no
N4 C22 C21 . . . 121.4(6) no
N4 C22 H22A . . . 119.30 no
C21 C22 H22A . . . 119.30 no
N4 C23 C19 . . . 122.5(5) no
N4 C23 C24 . . . 119.2(4) no
C19 C23 C24 . . . 118.3(5) no
N3 C24 C16 . . . 122.3(5) no
N3 C24 C23 . . . 117.0(4) no
C16 C24 C23 . . . 120.7(5) no
O2 C25 O1 . . . 121.0(3) no
O2 C25 C26 . . . 119.4(4) no
O1 C25 C26 . . . 119.7(4) no
O2 C25 Cd1 . . . 55.11(19) no
O1 C25 Cd1 . . . 66.4(2) no
C26 C25 Cd1 . . . 171.3(3) no
C31 C26 C27 . . . 121.3(3) no
C31 C26 C25 . . . 120.3(4) no
C27 C26 C25 . . . 118.3(3) no
C26 C27 C28 . . . 118.5(4) no
C26 C27 H27A . . . 120.80 no
C28 C27 H27A . . . 120.80 no
O3 C28 C29 . . . 124.9(3) no
O3 C28 C27 . . . 114.4(3) no
C29 C28 C27 . . . 120.6(4) no
C28 C29 C30 . . . 120.0(3) no
C28 C29 H29A . . . 120.00 no
C30 C29 H29A . . . 120.00 no
O6 C30 C29 . . . 115.2(4) no
O6 C30 C31 . . . 124.1(4) no
C29 C30 C31 . . . 120.7(4) no
C26 C31 C30 . . . 119.0(4) no
C26 C31 H31A . . . 120.50 no
C30 C31 H31A . . . 120.50 no
O3 C32 C34 . . . 106.0(3) no
O3 C32 C33 . . . 112.2(3) no
C34 C32 C33 . . . 110.1(4) no
O3 C32 H32A . . . 109.50 no
C34 C32 H32A . . . 109.50 no
C33 C32 H32A . . . 109.50 no
O5 C33 O4 . . . 125.7(4) no
O5 C33 C32 . . . 120.1(4) no
O4 C33 C32 . . . 114.1(3) no
C32 C34 H34A . . . 109.50 no
C32 C34 H34B . . . 109.50 no
H34A C34 H34B . . . 109.50 no
C32 C34 H34C . . . 109.50 no
H34A C34 H34C . . . 109.50 no
H34B C34 H34C . . . 109.50 no
O6 C35 C36 . . . 112.7(5) no
O6 C35 C37 . . . 106.3(6) no
C36 C35 C37 . . . 109.2(6) no
O6 C35 H35A . . . 109.50 no
C36 C35 H35A . . . 109.50 no
C37 C35 H35A . . . 109.50 no
O8 C36 O7 . . . 124.8(7) no
O8 C36 C35 . . . 114.4(7) no
O7 C36 C35 . . . 119.4(6) no
C35 C37 H37A . . . 109.50 no
C35 C37 H37B . . . 109.50 no
H37A C37 H37B . . . 109.50 no
C35 C37 H37C . . . 109.50 no
H37A C37 H37C . . . 109.50 no
H37B C37 H37C . . . 109.50 no
O9 C38 O10 . . . 121.7(4) no
O9 C38 C39 . . . 120.2(4) no
O10 C38 C39 . . . 118.0(4) no
O9 C38 Cd2 . . 1_556 62.4(2) no
O10 C38 Cd2 . . 1_556 59.5(2) no
C39 C38 Cd2 . . 1_556 174.2(3) no
C40 C39 C44 . . . 120.8(4) no
C40 C39 C38 . . . 121.4(4) no
C44 C39 C38 . . . 117.6(4) no
C39 C40 C41 . . . 120.6(4) no
C39 C40 H40A . . . 119.70 no
C41 C40 H40A . . . 119.70 no
O11 C41 C40 . . . 115.6(4) no
O11 C41 C42 . . . 125.0(4) no
C40 C41 C42 . . . 119.5(4) no
C43 C42 C41 . . . 119.1(4) no
C43 C42 H42A . . . 120.40 no
C41 C42 H42A . . . 120.40 no
C42 C43 O14 . . . 124.6(5) no
C42 C43 C44 . . . 121.5(5) no
O14 C43 C44 . . . 113.8(5) no
C43 C44 C39 . . . 118.5(4) no
C43 C44 H44A . . . 120.80 no
C39 C44 H44A . . . 120.80 no
O11 C45 C46 . . . 112.0(4) no
O11 C45 C47 . . . 104.3(5) no
C46 C45 C47 . . . 108.8(5) no
O11 C45 H45A . . . 110.50 no
C46 C45 H45A . . . 110.50 no
C47 C45 H45A . . . 110.50 no
O12 C46 O13 . . . 123.5(5) no
O12 C46 C45 . . . 121.0(4) no
O13 C46 C45 . . . 115.4(4) no
C45 C47 H47A . . . 109.50 no
C45 C47 H47B . . . 109.50 no
H47A C47 H47B . . . 109.50 no
C45 C47 H47C . . . 109.50 no
H47A C47 H47C . . . 109.50 no
H47B C47 H47C . . . 109.50 no
O14 C48 C49 . . . 111.6(8) no
O14 C48 C50 . . . 103.9(7) no
C49 C48 C50 . . . 112.8(6) no
O14 C48 H48A . . . 109.40 no
C49 C48 H48A . . . 109.40 no
C50 C48 H48A . . . 109.40 no
O16 C49 O15 . . . 131.6(11) no
O16 C49 C48 . . . 114.0(13) no
O15 C49 C48 . . . 112.2(10) no
C48 C50 H50A . . . 109.50 no
C48 C50 H50B . . . 109.50 no
H50A C50 H50B . . . 109.50 no
C48 C50 H50C . . . 109.50 no
H50A C50 H50C . . . 109.50 no
H50B C50 H50C . . . 109.50 no
C25 O1 Cd1 . . . 86.1(2) no
C25 O2 Cd1 . . . 98.3(2) no
C28 O3 C32 . . . 118.4(3) no
C33 O4 Cd1 . . 1_556 117.2(3) no
C33 O5 Cd2 . . 1_556 154.8(3) no
C30 O6 C35 . . . 119.6(4) no
C36 O7 H7 . . . 109.50 no
C38 O9 Cd2 . . 1_556 90.3(3) no
C38 O10 Cd2 . . 1_556 92.7(3) no
C41 O11 C45 . . . 117.5(4) no
C46 O12 Cd1 . . . 151.7(4) no
C46 O13 Cd2 . . . 118.6(3) no
C48 O14 C43 . . . 122.4(5) no
C49 O15 H15 . . . 109.50 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O4 . 1_554 2.199(3) no
Cd1 O12 . . 2.250(3) no
Cd1 O2 . . 2.278(3) no
Cd1 N1 . . 2.328(3) no
Cd1 N2 . . 2.341(3) no
Cd1 O1 . . 2.524(4) no
Cd1 C25 . . 2.748(4) no
Cd2 O13 . . 2.236(4) no
Cd2 O5 . 1_554 2.247(3) no
Cd2 O10 . 1_554 2.318(3) no
Cd2 N3 . . 2.331(4) no
Cd2 N4 . . 2.341(4) no
Cd2 O9 . 1_554 2.382(3) no
Cd2 C38 . 1_554 2.688(4) no
N1 C1 . . 1.311(6) no
N1 C12 . . 1.359(5) no
N2 C10 . . 1.320(6) no
N2 C11 . . 1.363(5) no
N3 C13 . . 1.329(7) no
N3 C24 . . 1.365(6) no
N4 C22 . . 1.317(7) no
N4 C23 . . 1.348(7) no
C1 C2 . . 1.415(7) no
C1 H1A . . 0.9300 no
C2 C3 . . 1.312(9) no
C2 H2A . . 0.9300 no
C3 C4 . . 1.443(8) no
C3 H3A . . 0.9300 no
C4 C12 . . 1.387(6) no
C4 C5 . . 1.438(8) no
C5 C6 . . 1.293(9) no
C5 H5A . . 0.9300 no
C6 C7 . . 1.439(8) no
C6 H6A . . 0.9300 no
C7 C11 . . 1.417(6) no
C7 C8 . . 1.422(8) no
C8 C9 . . 1.347(9) no
C8 H8A . . 0.9300 no
C9 C10 . . 1.387(7) no
C9 H9A . . 0.9300 no
C10 H10A . . 0.9300 no
C11 C12 . . 1.430(6) no
C13 C14 . . 1.418(9) no
C13 H13A . . 0.9300 no
C14 C15 . . 1.342(10) no
C14 H14A . . 0.9300 no
C15 C16 . . 1.378(10) no
C15 H15A . . 0.9300 no
C16 C24 . . 1.396(8) no
C16 C17 . . 1.446(8) no
C17 C18 . . 1.303(10) no
C17 H17A . . 0.9300 no
C18 C19 . . 1.423(9) no
C18 H18A . . 0.9300 no
C19 C20 . . 1.391(10) no
C19 C23 . . 1.407(7) no
C20 C21 . . 1.325(10) no
C20 H20A . . 0.9300 no
C21 C22 . . 1.408(8) no
C21 H21A . . 0.9300 no
C22 H22A . . 0.9300 no
C23 C24 . . 1.445(8) no
C25 O2 . . 1.242(5) no
C25 O1 . . 1.269(5) no
C25 C26 . . 1.497(5) no
C26 C31 . . 1.388(5) no
C26 C27 . . 1.391(6) no
C27 C28 . . 1.405(5) no
C27 H27A . . 0.9300 no
C28 O3 . . 1.363(5) no
C28 C29 . . 1.380(5) no
C29 C30 . . 1.383(6) no
C29 H29A . . 0.9300 no
C30 O6 . . 1.366(5) no
C30 C31 . . 1.392(6) no
C31 H31A . . 0.9300 no
C32 O3 . . 1.426(4) no
C32 C34 . . 1.503(6) no
C32 C33 . . 1.522(5) no
C32 H32A . . 0.9800 no
C33 O5 . . 1.236(5) no
C33 O4 . . 1.248(5) no
C34 H34A . . 0.9600 no
C34 H34B . . 0.9600 no
C34 H34C . . 0.9600 no
C35 O6 . . 1.423(7) no
C35 C36 . . 1.506(9) no
C35 C37 . . 1.513(9) no
C35 H35A . . 0.9800 no
C36 O8 . . 1.225(8) no
C36 O7 . . 1.234(8) no
C37 H37A . . 0.9600 no
C37 H37B . . 0.9600 no
C37 H37C . . 0.9600 no
C38 O9 . . 1.234(6) no
C38 O10 . . 1.257(5) no
C38 C39 . . 1.514(5) no
C38 Cd2 . 1_556 2.688(4) no
C39 C40 . . 1.364(6) no
C39 C44 . . 1.396(6) no
C40 C41 . . 1.395(5) no
C40 H40A . . 0.9300 no
C41 O11 . . 1.367(6) no
C41 C42 . . 1.399(7) no
C42 C43 . . 1.383(7) no
C42 H42A . . 0.9300 no
C43 O14 . . 1.387(7) no
C43 C44 . . 1.389(6) no
C44 H44A . . 0.9300 no
C45 O11 . . 1.427(5) no
C45 C46 . . 1.521(6) no
C45 C47 . . 1.535(8) no
C45 H45A . . 0.9800 no
C46 O12 . . 1.226(5) no
C46 O13 . . 1.249(6) no
C47 H47A . . 0.9600 no
C47 H47B . . 0.9600 no
C47 H47C . . 0.9600 no
C48 O14 . . 1.349(7) no
C48 C49 . . 1.543(12) no
C48 C50 . . 1.568(12) no
C48 H48A . . 0.9800 no
C49 O16 . . 1.055(14) no
C49 O15 . . 1.316(15) no
C50 H50A . . 0.9600 no
C50 H50B . . 0.9600 no
C50 H50C . . 0.9600 no
O4 Cd1 . 1_556 2.199(3) no
O5 Cd2 . 1_556 2.247(3) no
O7 H7 . . 0.8200 no
O9 Cd2 . 1_556 2.382(3) no
O10 Cd2 . 1_556 2.318(3) no
O15 H15 . . 0.8200 no
