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#$Date: 2025-08-06 01:15:55 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301612 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/49/1574952.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_1574952
loop_
_publ_author_name
'Pei, Li'
'Zhang, Jieming'
'Ding, Wenqin'
'Wang, Jian'
'Huang, Fangmin'
'Liu, Yanhong'
'Liu, Ziran'
'Gao, Yafei'
'Wu, Pengyan'
_publ_section_title
;
 Recyclable luminescent metal-organic frameworks with self-formed
 diketone-like sites for cascade ratiometric detection.
;
_journal_issue                   29
_journal_name_full               Nanoscale
_journal_page_first              17324
_journal_page_last               17333
_journal_paper_doi               10.1039/d5nr01962a
_journal_volume                  17
_journal_year                    2025
_chemical_formula_sum            'C60 H65 Cd3 N10 O17'
_chemical_formula_weight         1535.42
_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-2018/3
_audit_update_record
;
2024-07-06 deposited with the CCDC.	2025-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.048(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4946(5)
_cell_length_b                   24.9495(6)
_cell_length_c                   18.6668(7)
_cell_measurement_reflns_used    68325
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1370
_cell_measurement_theta_min      2.0030
_cell_volume                     6640.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            161824
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.632
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3100
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         11677
_refine_ls_number_restraints     1149
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0580P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7946
_reflns_number_total             11677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nr01962a2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments          'Adding full bibliography for 1574952.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574952
_shelx_shelxl_version_number     2018/3
_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.
;
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 0.56752(2) 0.36081(2) 0.07757(2) 0.01310(8) Uani 1 1 d . . . . .
Cd2 Cd 0.74963(2) 0.85084(2) -0.21650(2) 0.01324(8) Uani 1 1 d . . . . .
Cd3 Cd 0.500000 0.500000 0.000000 0.01136(9) Uani 1 2 d S . P . .
O2 O 0.4957(2) 0.27121(11) 0.0621(2) 0.0269(7) Uani 1 1 d . . . . .
O3 O 0.8701(2) 0.78349(11) -0.14166(19) 0.0228(7) Uani 1 1 d . . . . .
O5 O 0.5321(2) -0.04652(12) 0.40237(18) 0.0204(6) Uani 1 1 d . . . . .
O6 O 0.6385(2) 0.45073(11) 0.06350(17) 0.0192(6) Uani 1 1 d . . . . .
O8 O 0.7592(2) 0.76236(12) -0.2558(2) 0.0277(7) Uani 1 1 d . . . . .
N2 N 0.6251(3) 0.02432(13) 0.1117(2) 0.0199(8) Uani 1 1 d . . . . .
N6 N 0.4617(2) 0.37620(13) -0.0439(2) 0.0162(7) Uani 1 1 d . . . . .
O10 O 0.6469(2) 0.27991(12) 0.1227(2) 0.0308(8) Uani 1 1 d . . . . .
C15 C 0.5408(3) -0.04742(15) 0.2783(2) 0.0165(7) Uani 1 1 d . U . . .
C16 C 0.5830(3) 0.00306(15) 0.2913(2) 0.0178(7) Uani 1 1 d . U . . .
H16A H 0.590966 0.021757 0.336532 0.021 Uiso 1 1 calc R U . . .
C17 C 0.5092(3) -0.07004(15) 0.3387(2) 0.0158(7) Uani 1 1 d . U . . .
N1 N 0.8883(3) 0.52706(13) -0.1216(2) 0.0193(8) Uani 1 1 d . . . . .
N5 N 0.4479(3) 0.42854(13) -0.0734(2) 0.0191(8) Uani 1 1 d . . . . .
N4 N 0.3654(3) 0.37352(13) -0.1704(2) 0.0179(7) Uani 1 1 d . . . . .
O12 O 1.0189(2) 0.38777(12) -0.35061(19) 0.0256(7) Uani 1 1 d . . . . .
C24 C 0.7892(3) 0.53181(16) -0.0486(3) 0.0177(7) Uani 1 1 d . U . . .
H24A H 0.785741 0.568869 -0.054328 0.021 Uiso 1 1 calc R U . . .
C26 C 0.6000(3) -0.00145(15) 0.1683(2) 0.0172(6) Uani 1 1 d . U . . .
O9 O 0.6973(2) 0.37364(11) 0.04726(19) 0.0240(7) Uani 1 1 d . . . . .
O7 O 0.4617(2) -0.11326(11) 0.32147(18) 0.0205(6) Uani 1 1 d . . . . .
C30 C 0.7465(3) 0.45128(15) 0.0008(2) 0.0166(7) Uani 1 1 d . U . . .
C33 C 0.3910(3) 0.42515(16) -0.1470(3) 0.0195(9) Uani 1 1 d . U . . .
H33A H 0.370285 0.454661 -0.179752 0.023 Uiso 1 1 calc R U . . .
O4 O 0.8502(3) -0.11871(13) -0.0446(2) 0.0386(9) Uani 1 1 d . . . . .
C37 C 0.8414(3) 0.50194(16) -0.0815(3) 0.0185(6) Uani 1 1 d . U . . .
C39 C 0.6110(3) 0.08075(16) 0.1016(3) 0.0187(6) Uani 1 1 d . U . . .
C40 C 0.6649(3) -0.00361(15) 0.0656(3) 0.0182(6) Uani 1 1 d . U . . .
C41 C 0.5302(3) -0.07505(15) 0.2107(3) 0.0173(7) Uani 1 1 d . U . . .
H41A H 0.502457 -0.108782 0.201775 0.021 Uiso 1 1 calc R U . . .
C42 C 0.7440(3) -0.05666(16) -0.0260(3) 0.0223(7) Uani 1 1 d . U . . .
C43 C 1.0187(3) 0.43677(16) -0.2418(3) 0.0195(7) Uani 1 1 d . U . . .
C44 C 0.9322(3) 0.49603(16) -0.1641(3) 0.0185(6) Uani 1 1 d . U . . .
C45 C 0.7433(3) 0.50679(16) -0.0079(2) 0.0171(7) Uani 1 1 d . U . . .
H45A H 0.709647 0.527209 0.013975 0.021 Uiso 1 1 calc R U . . .
C46 C 0.5868(3) 0.19146(16) 0.0924(3) 0.0195(7) Uani 1 1 d . U . . .
O1 O 0.7429(3) -0.07820(13) -0.1487(2) 0.0373(9) Uani 1 1 d . . . . .
C48 C 0.5606(3) -0.05280(15) 0.1561(3) 0.0185(7) Uani 1 1 d . U . . .
H48A H 0.554777 -0.072042 0.111799 0.022 Uiso 1 1 calc R U . . .
C49 C 0.7996(3) 0.42180(16) -0.0305(3) 0.0179(7) Uani 1 1 d . U . . .
H49A H 0.803584 0.384805 -0.023934 0.021 Uiso 1 1 calc R U . . .
C52 C 0.6130(3) 0.02554(15) 0.2370(3) 0.0188(7) Uani 1 1 d . U . . .
H52A H 0.641985 0.058921 0.246659 0.023 Uiso 1 1 calc R U . . .
C53 C 0.5138(3) 0.15802(16) 0.0890(3) 0.0220(7) Uani 1 1 d . U . . .
H53A H 0.456495 0.172782 0.083565 0.026 Uiso 1 1 calc R U . . .
C54 C 1.0665(3) 0.40270(17) -0.2828(3) 0.0212(8) Uani 1 1 d . U . . .
C55 C 0.4103(3) 0.34558(15) -0.1038(3) 0.0183(8) Uani 1 1 d . U . . .
C56 C 0.6915(3) 0.42367(16) 0.0398(3) 0.0182(7) Uani 1 1 d . U . . .
C57 C 0.6474(3) 0.01405(17) -0.0092(3) 0.0217(7) Uani 1 1 d . U . . .
H57A H 0.610074 0.044124 -0.028585 0.026 Uiso 1 1 calc R U . . .
C58 C 0.5253(3) 0.10294(16) 0.0935(3) 0.0207(7) Uani 1 1 d . U . . .
H58A H 0.475862 0.080853 0.091087 0.025 Uiso 1 1 calc R U . . .
C59 C 0.8462(3) 0.44631(16) -0.0708(3) 0.0187(7) Uani 1 1 d . U . . .
H59A H 0.881211 0.425740 -0.091205 0.022 Uiso 1 1 calc R U . . .
C60 C 0.6816(3) 0.11367(17) 0.0994(3) 0.0228(7) Uani 1 1 d . U . . .
H60A H 0.737297 0.098797 0.100835 0.027 Uiso 1 1 calc R U . . .
C61 C 0.5749(3) 0.25133(16) 0.0913(3) 0.0206(8) Uani 1 1 d . U . . .
C62 C 0.7923(3) 0.59960(17) -0.1998(3) 0.0253(7) Uani 1 1 d . U . . .
H62A H 0.746244 0.574700 -0.226591 0.030 Uiso 1 1 calc R U . . .
O11 O 1.1498(2) 0.39079(14) -0.2427(2) 0.0290(7) Uani 1 1 d . . . . .
C64 C 0.6853(3) -0.01293(17) -0.0555(3) 0.0225(7) Uani 1 1 d . U . . .
H64A H 0.671315 -0.001606 -0.106328 0.027 Uiso 1 1 calc R U . . .
C65 C 0.8748(3) 0.58319(16) -0.1403(3) 0.0195(6) Uani 1 1 d . U . . .
N3 N 0.4052(3) 0.29086(15) -0.1006(2) 0.0298(9) Uani 1 1 d . . . . .
H3A H 0.436456 0.274232 -0.057933 0.036 Uiso 1 1 calc R U . . .
H3B H 0.370644 0.273152 -0.141277 0.036 Uiso 1 1 calc R U . . .
C68 C 0.8243(3) 0.74959(16) -0.1924(3) 0.0217(7) Uani 1 1 d . U . . .
C69 C 0.8453(3) 0.69101(16) -0.1766(3) 0.0207(7) Uani 1 1 d . U . . .
C71 C 0.7792(4) 0.65341(18) -0.2190(3) 0.0279(8) Uani 1 1 d . U . . .
H71A H 0.725599 0.664435 -0.260628 0.034 Uiso 1 1 calc R U . . .
C73 C 0.8799(3) 0.47231(19) -0.2326(3) 0.0283(7) Uani 1 1 d . U . . .
H73A H 0.814869 0.475281 -0.252652 0.034 Uiso 1 1 calc R U . . .
C75 C 0.9414(4) 0.61991(18) -0.0983(3) 0.0290(8) Uani 1 1 d . U . . .
H75A H 0.996346 0.608635 -0.058229 0.035 Uiso 1 1 calc R U . . .
C76 C 0.7234(3) -0.04766(17) 0.0950(3) 0.0242(7) Uani 1 1 d . U . . .
H76A H 0.736240 -0.059606 0.145335 0.029 Uiso 1 1 calc R U . . .
C78 C 0.7824(3) -0.08668(17) -0.0768(3) 0.0252(8) Uani 1 1 d . U . . .
C80 C 1.0707(4) 0.4614(2) -0.1721(3) 0.0320(9) Uani 1 1 d . U . . .
H80A H 1.135641 0.457711 -0.151162 0.038 Uiso 1 1 calc R U . . .
C82 C 0.6695(3) 0.16921(17) 0.0949(3) 0.0239(8) Uani 1 1 d . U . . .
H82A H 0.717318 0.191243 0.093596 0.029 Uiso 1 1 calc R U . . .
C84 C 0.7624(3) -0.07362(17) 0.0495(3) 0.0247(8) Uani 1 1 d . U . . .
H84A H 0.801652 -0.102883 0.069625 0.030 Uiso 1 1 calc R U . . .
C85 C 0.9261(3) 0.67425(18) -0.1163(3) 0.0294(8) Uani 1 1 d . U . . .
H85A H 0.970562 0.699335 -0.087542 0.035 Uiso 1 1 calc R U . . .
C88 C 1.0285(3) 0.49156(19) -0.1329(3) 0.0294(7) Uani 1 1 d . U . . .
H88A H 1.064368 0.508494 -0.086278 0.035 Uiso 1 1 calc R U . . .
Cd4 Cd 1.01940(6) 0.33756(3) -0.45272(5) 0.03628(18) Uani 0.5 1 d . . P . .
O103 O 0.6553(3) 0.80883(13) -0.1594(2) 0.0360(9) Uani 1 1 d . . . . .
O102 O 1.0127(3) 0.28314(17) -0.5546(2) 0.0459(10) Uani 1 1 d . . . . .
O101 O 0.9183(3) 0.39507(17) -0.5426(3) 0.0509(11) Uani 1 1 d . . . . .
O100 O 0.2115(3) 0.75680(19) -0.3961(3) 0.0617(13) Uani 1 1 d . . . . .
N103 N 1.0032(4) 0.2303(2) -0.6542(3) 0.0499(13) Uani 1 1 d . . . . .
N102 N 0.6909(4) 0.73292(19) -0.0889(3) 0.0483(13) Uani 1 1 d . . . . .
N101 N 0.8120(5) 0.4215(2) -0.6577(4) 0.0678(17) Uani 1 1 d . . . . .
C89 C 0.9230(3) 0.4436(2) -0.2730(3) 0.0299(8) Uani 1 1 d . U . . .
H89A H 0.887096 0.428894 -0.321349 0.036 Uiso 1 1 calc R U . . .
C115 C 0.6810(4) 0.6759(2) -0.0779(4) 0.0392(11) Uani 1 1 d . U . . .
H11A H 0.723333 0.665588 -0.026600 0.059 Uiso 1 1 calc R U . . .
H11B H 0.617711 0.668381 -0.083960 0.059 Uiso 1 1 calc R U . . .
H11C H 0.695307 0.656016 -0.115902 0.059 Uiso 1 1 calc R U . . .
N100 N 0.3317(4) 0.8121(2) -0.3391(4) 0.0661(17) Uani 1 1 d . . . . .
C114 C 1.0096(5) 0.2781(2) -0.6238(4) 0.0482(14) Uani 1 1 d . U . . .
C113 C 0.6425(4) 0.7596(2) -0.1532(3) 0.0366(10) Uani 1 1 d . U . . .
C112 C 1.0028(5) 0.2195(2) -0.7318(4) 0.0515(14) Uani 1 1 d . U . . .
H11D H 0.997508 0.181649 -0.741497 0.077 Uiso 1 1 calc R U . . .
H11E H 0.950436 0.237503 -0.770473 0.077 Uiso 1 1 calc R U . . .
H11F H 1.060025 0.232444 -0.733968 0.077 Uiso 1 1 calc R U . . .
C111 C 0.4111(4) 0.8422(2) -0.3314(4) 0.0478(13) Uani 1 1 d . U . . .
H11G H 0.424534 0.867192 -0.289320 0.072 Uiso 1 1 calc R U . . .
H11H H 0.463677 0.818594 -0.320646 0.072 Uiso 1 1 calc R U . . .
H11I H 0.399600 0.861320 -0.378840 0.072 Uiso 1 1 calc R U . . .
C110 C 0.5699(5) 0.7289(2) -0.2192(4) 0.0456(12) Uani 1 1 d . U . . .
H11J H 0.569847 0.692100 -0.204381 0.068 Uiso 1 1 calc R U . . .
H11K H 0.509120 0.744244 -0.230766 0.068 Uiso 1 1 calc R U . . .
H11L H 0.584749 0.730987 -0.264516 0.068 Uiso 1 1 calc R U . . .
C109 C 0.8928(5) 0.4262(3) -0.6006(4) 0.0558(15) Uani 1 1 d . U . . .
C108 C 1.0007(6) 0.1830(3) -0.6073(4) 0.0611(16) Uani 1 1 d . U . . .
H10A H 0.995957 0.151012 -0.637187 0.092 Uiso 1 1 calc R U . . .
H10B H 1.057080 0.181801 -0.560932 0.092 Uiso 1 1 calc R U . . .
H10C H 0.947399 0.185507 -0.593370 0.092 Uiso 1 1 calc R U . . .
C107 C 0.2729(5) 0.8326(3) -0.2921(4) 0.0544(15) Uani 1 1 d . U . . .
H10D H 0.307191 0.860286 -0.256569 0.082 Uiso 1 1 calc R U . . .
H10E H 0.214053 0.846745 -0.327636 0.082 Uiso 1 1 calc R U . . .
H10F H 0.261661 0.803401 -0.263436 0.082 Uiso 1 1 calc R U . . .
C106 C 0.7565(4) 0.7625(2) -0.0208(4) 0.0453(13) Uani 1 1 d . U . . .
H10G H 0.786380 0.738001 0.021245 0.068 Uiso 1 1 calc R U . . .
H10H H 0.803230 0.779876 -0.034555 0.068 Uiso 1 1 calc R U . . .
H10I H 0.722587 0.789012 -0.004996 0.068 Uiso 1 1 calc R U . . .
C105 C 0.3463(5) 0.7559(3) -0.4330(4) 0.0487(14) Uani 1 1 d . U . . .
H10J H 0.311104 0.728295 -0.468154 0.073 Uiso 1 1 calc R U . . .
H10K H 0.357054 0.784989 -0.462128 0.073 Uiso 1 1 calc R U . . .
H10L H 0.405349 0.741636 -0.398116 0.073 Uiso 1 1 calc R U . . .
C104 C 0.2931(6) 0.7755(3) -0.3879(4) 0.0595(16) Uani 1 1 d . U . . .
C103 C 0.7750(6) 0.4559(3) -0.7256(5) 0.0692(19) Uani 1 1 d . U . . .
H10M H 0.713727 0.443710 -0.759189 0.104 Uiso 1 1 calc R U . . .
H10N H 0.771008 0.492034 -0.709476 0.104 Uiso 1 1 calc R U . . .
H10O H 0.815926 0.454798 -0.753180 0.104 Uiso 1 1 calc R U . . .
C102 C 0.9535(6) 0.4712(3) -0.6079(5) 0.0728(19) Uani 1 1 d . U . . .
H10P H 0.921350 0.489960 -0.655907 0.109 Uiso 1 1 calc R U . . .
H10Q H 0.966723 0.495562 -0.565032 0.109 Uiso 1 1 calc R U . . .
H10R H 1.011275 0.456847 -0.607276 0.109 Uiso 1 1 calc R U . . .
C101 C 1.0162(6) 0.3261(3) -0.6700(4) 0.0606(15) Uani 1 1 d . U . . .
H10S H 1.012598 0.314640 -0.720216 0.091 Uiso 1 1 calc R U . . .
H10T H 0.965453 0.350200 -0.676399 0.091 Uiso 1 1 calc R U . . .
H10U H 1.074839 0.344036 -0.642987 0.091 Uiso 1 1 calc R U . . .
C100 C 0.7491(6) 0.3781(4) -0.6470(6) 0.088(2) Uani 1 1 d . U . . .
H10V H 0.690933 0.377295 -0.691737 0.132 Uiso 1 1 calc R U . . .
H10W H 0.779706 0.343997 -0.641100 0.132 Uiso 1 1 calc R U . . .
H10X H 0.737055 0.385780 -0.601361 0.132 Uiso 1 1 calc R U . . .
O2W O 0.8945(3) 0.28132(15) -0.4578(2) 0.0379(8) Uani 1 1 d D . . . .
H2WB H 0.854725 0.273790 -0.510248 0.057 Uiso 1 1 d DR U . . .
H2WC H 0.918815 0.296430 -0.409168 0.057 Uiso 1 1 d DR 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
O7 Cd1 N6 120.00(12) 2_655 . ?
O7 Cd1 O9 131.17(12) 2_655 . ?
N6 Cd1 O9 95.14(12) . . ?
O7 Cd1 O10 101.59(11) 2_655 . ?
N6 Cd1 O10 125.59(12) . . ?
O9 Cd1 O10 79.79(11) . . ?
O7 Cd1 O2 97.60(11) 2_655 . ?
N6 Cd1 O2 85.39(12) . . ?
O9 Cd1 O2 119.52(10) . . ?
O10 Cd1 O2 53.80(12) . . ?
O7 Cd1 O6 94.07(10) 2_655 . ?
N6 Cd1 O6 85.39(11) . . ?
O9 Cd1 O6 53.39(9) . . ?
O10 Cd1 O6 127.34(10) . . ?
O2 Cd1 O6 167.69(10) . . ?
O7 Cd1 C61 103.17(11) 2_655 . ?
N6 Cd1 C61 104.57(13) . . ?
O9 Cd1 C61 98.75(11) . . ?
O10 Cd1 C61 27.24(13) . . ?
O2 Cd1 C61 26.77(12) . . ?
O6 Cd1 C61 151.61(11) . . ?
O1 Cd2 O11 91.96(13) 1_565 2_754 ?
O1 Cd2 N4 98.02(14) 1_565 2_654 ?
O11 Cd2 N4 88.24(13) 2_754 2_654 ?
O1 Cd2 O8 163.31(12) 1_565 . ?
O11 Cd2 O8 100.12(12) 2_754 . ?
N4 Cd2 O8 93.85(12) 2_654 . ?
O1 Cd2 O103 85.42(13) 1_565 . ?
O11 Cd2 O103 173.83(14) 2_754 . ?
N4 Cd2 O103 97.65(13) 2_654 . ?
O8 Cd2 O103 81.39(12) . . ?
O1 Cd2 O3 114.42(13) 1_565 . ?
O11 Cd2 O3 91.30(11) 2_754 . ?
N4 Cd2 O3 147.55(11) 2_654 . ?
O8 Cd2 O3 54.32(11) . . ?
O103 Cd2 O3 84.73(11) . . ?
O1 Cd2 C68 139.34(14) 1_565 . ?
O11 Cd2 C68 99.32(13) 2_754 . ?
N4 Cd2 C68 121.10(13) 2_654 . ?
O8 Cd2 C68 27.25(13) . . ?
O103 Cd2 C68 79.25(12) . . ?
O3 Cd2 C68 27.36(13) . . ?
N5 Cd3 N5 180.0 . 3_665 ?
N5 Cd3 O6 85.99(12) . . ?
N5 Cd3 O6 94.01(12) 3_665 . ?
N5 Cd3 O6 94.01(12) . 3_665 ?
N5 Cd3 O6 85.99(12) 3_665 3_665 ?
O6 Cd3 O6 180.0 . 3_665 ?
N5 Cd3 O5 86.92(12) . 2_655 ?
N5 Cd3 O5 93.08(12) 3_665 2_655 ?
O6 Cd3 O5 77.36(10) . 2_655 ?
O6 Cd3 O5 102.64(10) 3_665 2_655 ?
N5 Cd3 O5 93.08(12) . 4_565 ?
N5 Cd3 O5 86.92(12) 3_665 4_565 ?
O6 Cd3 O5 102.64(10) . 4_565 ?
O6 Cd3 O5 77.36(10) 3_665 4_565 ?
O5 Cd3 O5 180.00(12) 2_655 4_565 ?
C61 O2 Cd1 89.3(3) . . ?
C68 O3 Cd4 169.0(3) . 2_754 ?
C68 O3 Cd2 87.3(3) . . ?
Cd4 O3 Cd2 101.51(10) 2_754 . ?
C17 O5 Cd3 153.7(3) . 2_645 ?
C56 O6 Cd3 133.6(3) . . ?
C56 O6 Cd1 86.1(2) . . ?
Cd3 O6 Cd1 99.55(11) . . ?
C68 O8 Cd2 94.0(3) . . ?
C26 N2 C40 122.7(3) . . ?
C26 N2 C39 118.3(3) . . ?
C40 N2 C39 118.9(3) . . ?
C55 N6 N5 104.8(3) . . ?
C55 N6 Cd1 135.1(3) . . ?
N5 N6 Cd1 119.6(3) . . ?
C61 O10 Cd1 94.4(3) . . ?
C41 C15 C16 119.1(4) . . ?
C41 C15 C17 122.5(4) . . ?
C16 C15 C17 118.5(4) . . ?
C52 C16 C15 120.4(4) . . ?
O5 C17 O7 124.1(4) . . ?
O5 C17 C15 118.9(4) . . ?
O7 C17 C15 117.0(4) . . ?
C37 N1 C65 121.1(3) . . ?
C37 N1 C44 120.8(3) . . ?
C65 N1 C44 116.1(3) . . ?
C33 N5 N6 106.7(3) . . ?
C33 N5 Cd3 129.5(3) . . ?
N6 N5 Cd3 123.2(3) . . ?
C55 N4 C33 102.2(3) . . ?
C55 N4 Cd2 131.9(3) . 2_644 ?
C33 N4 Cd2 124.3(3) . 2_644 ?
C54 O12 Cd4 144.8(3) . . ?
C45 C24 C37 120.7(4) . . ?
C52 C26 C48 119.3(4) . . ?
C52 C26 N2 119.0(4) . . ?
C48 C26 N2 121.7(4) . . ?
C56 O9 Cd1 97.7(2) . . ?
C17 O7 Cd1 108.9(3) . 2_645 ?
C49 C30 C45 118.5(4) . . ?
C49 C30 C56 120.4(3) . . ?
C45 C30 C56 121.1(4) . . ?
N5 C33 N4 112.7(4) . . ?
C78 O4 Cd4 148.8(3) . 2_744 ?
N1 C37 C59 121.2(4) . . ?
N1 C37 C24 120.7(4) . . ?
C59 C37 C24 118.0(4) . . ?
C60 C39 C58 119.6(4) . . ?
C60 C39 N2 120.6(4) . . ?
C58 C39 N2 119.8(4) . . ?
C57 C40 C76 119.3(4) . . ?
C57 C40 N2 119.6(4) . . ?
C76 C40 N2 121.1(4) . . ?
C15 C41 C48 120.8(4) . . ?
C64 C42 C84 119.0(4) . . ?
C64 C42 C78 120.0(4) . . ?
C84 C42 C78 120.9(4) . . ?
C89 C43 C80 118.7(4) . . ?
C89 C43 C54 120.9(4) . . ?
C80 C43 C54 120.3(4) . . ?
C73 C44 C88 120.9(4) . . ?
C73 C44 N1 120.9(4) . . ?
C88 C44 N1 118.2(4) . . ?
C24 C45 C30 120.8(4) . . ?
C82 C46 C53 119.3(4) . . ?
C82 C46 C61 120.5(4) . . ?
C53 C46 C61 120.2(4) . . ?
C78 O1 Cd2 111.4(3) . 1_545 ?
C41 C48 C26 119.8(4) . . ?
C59 C49 C30 121.3(4) . . ?
C16 C52 C26 120.6(4) . . ?
C58 C53 C46 120.8(4) . . ?
O12 C54 O11 126.9(4) . . ?
O12 C54 C43 117.9(4) . . ?
O11 C54 C43 115.2(4) . . ?
N6 C55 N4 113.5(3) . . ?
N6 C55 N3 124.1(4) . . ?
N4 C55 N3 122.3(4) . . ?
O9 C56 O6 121.2(4) . . ?
O9 C56 C30 119.0(4) . . ?
O6 C56 C30 119.8(4) . . ?
C40 C57 C64 120.5(4) . . ?
C53 C58 C39 119.7(4) . . ?
C49 C59 C37 120.7(4) . . ?
C39 C60 C82 120.2(4) . . ?
O2 C61 O10 121.6(4) . . ?
O2 C61 C46 120.0(4) . . ?
O10 C61 C46 118.3(4) . . ?
O2 C61 Cd1 63.9(2) . . ?
O10 C61 Cd1 58.4(2) . . ?
C46 C61 Cd1 172.3(3) . . ?
C71 C62 C65 119.2(4) . . ?
C54 O11 Cd2 126.9(3) . 2_744 ?
C42 C64 C57 120.1(4) . . ?
C75 C65 C62 120.8(4) . . ?
C75 C65 N1 120.4(4) . . ?
C62 C65 N1 118.8(4) . . ?
O8 C68 O3 123.0(4) . . ?
O8 C68 C69 117.6(4) . . ?
O3 C68 C69 119.3(4) . . ?
O8 C68 Cd2 58.8(2) . . ?
O3 C68 Cd2 65.3(2) . . ?
C69 C68 Cd2 167.0(3) . . ?
C85 C69 C71 119.5(4) . . ?
C85 C69 C68 120.8(4) . . ?
C71 C69 C68 119.5(4) . . ?
C62 C71 C69 120.6(5) . . ?
C44 C73 C89 120.1(4) . . ?
C65 C75 C85 119.5(5) . . ?
C84 C76 C40 120.0(4) . . ?
O1 C78 O4 125.3(4) . . ?
O1 C78 C42 116.3(4) . . ?
O4 C78 C42 118.4(4) . . ?
C43 C80 C88 121.4(5) . . ?
C46 C82 C60 120.1(4) . . ?
C76 C84 C42 121.0(4) . . ?
C69 C85 C75 120.3(4) . . ?
C44 C88 C80 118.6(5) . . ?
O12 Cd4 O101 92.45(15) . . ?
O12 Cd4 O102 176.18(14) . . ?
O101 Cd4 O102 88.15(17) . . ?
O12 Cd4 O4 92.72(13) . 2_754 ?
O101 Cd4 O4 92.36(15) . 2_754 ?
O102 Cd4 O4 91.02(14) . 2_754 ?
O12 Cd4 O3 85.90(11) . 2_744 ?
O101 Cd4 O3 176.20(14) . 2_744 ?
O102 Cd4 O3 93.72(14) . 2_744 ?
O4 Cd4 O3 84.31(13) 2_754 2_744 ?
O12 Cd4 O2W 95.09(13) . . ?
O101 Cd4 O2W 91.61(15) . . ?
O102 Cd4 O2W 81.13(14) . . ?
O4 Cd4 O2W 171.08(13) 2_754 . ?
O3 Cd4 O2W 91.95(12) 2_744 . ?
C113 O103 Cd2 128.5(3) . . ?
C114 O102 Cd4 149.5(4) . . ?
C109 O101 Cd4 154.9(5) . . ?
C114 N103 C112 124.3(6) . . ?
C114 N103 C108 119.1(5) . . ?
C112 N103 C108 116.5(5) . . ?
C113 N102 C115 124.6(6) . . ?
C113 N102 C106 119.0(5) . . ?
C115 N102 C106 116.3(5) . . ?
C109 N101 C103 126.2(7) . . ?
C109 N101 C100 114.8(6) . . ?
C103 N101 C100 118.8(6) . . ?
C43 C89 C73 120.2(5) . . ?
C104 N100 C111 127.7(7) . . ?
C104 N100 C107 115.0(6) . . ?
C111 N100 C107 116.4(6) . . ?
O102 C114 N103 119.5(6) . . ?
O102 C114 C101 121.2(5) . . ?
N103 C114 C101 119.2(6) . . ?
O103 C113 N102 121.5(6) . . ?
O103 C113 C110 120.9(5) . . ?
N102 C113 C110 117.6(5) . . ?
O101 C109 N101 121.9(7) . . ?
O101 C109 C102 122.6(7) . . ?
N101 C109 C102 115.5(7) . . ?
N100 C104 O100 120.6(7) . . ?
N100 C104 C105 116.0(7) . . ?
O100 C104 C105 123.4(7) . . ?
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 O7 2.201(3) 2_655 ?
Cd1 N6 2.251(4) . ?
Cd1 O9 2.315(3) . ?
Cd1 O10 2.342(3) . ?
Cd1 O2 2.463(3) . ?
Cd1 O6 2.557(3) . ?
Cd1 C61 2.742(4) . ?
Cd2 O1 2.203(3) 1_565 ?
Cd2 O11 2.221(3) 2_754 ?
Cd2 N4 2.238(4) 2_654 ?
Cd2 O8 2.349(3) . ?
Cd2 O103 2.365(3) . ?
Cd2 O3 2.494(3) . ?
Cd2 C68 2.741(4) . ?
Cd3 N5 2.201(3) . ?
Cd3 N5 2.201(3) 3_665 ?
Cd3 O6 2.352(3) . ?
Cd3 O6 2.352(3) 3_665 ?
Cd3 O5 2.371(3) 2_655 ?
Cd3 O5 2.371(3) 4_565 ?
O2 C61 1.235(6) . ?
O3 C68 1.261(6) . ?
O3 Cd4 2.344(3) 2_754 ?
O5 C17 1.245(5) . ?
O6 C56 1.269(5) . ?
O8 C68 1.258(6) . ?
N2 C26 1.415(5) . ?
N2 C40 1.423(5) . ?
N2 C39 1.426(5) . ?
N6 C55 1.331(6) . ?
N6 N5 1.401(5) . ?
O10 C61 1.258(6) . ?
C15 C41 1.390(6) . ?
C15 C16 1.395(6) . ?
C15 C17 1.504(6) . ?
C16 C52 1.387(6) . ?
C17 O7 1.274(5) . ?
N1 C37 1.380(5) . ?
N1 C65 1.439(5) . ?
N1 C44 1.454(5) . ?
N5 C33 1.313(6) . ?
N4 C55 1.355(6) . ?
N4 C33 1.368(5) . ?
O12 C54 1.247(6) . ?
O12 Cd4 2.283(3) . ?
C24 C45 1.377(6) . ?
C24 C37 1.406(6) . ?
C26 C52 1.392(6) . ?
C26 C48 1.399(6) . ?
O9 C56 1.255(5) . ?
C30 C49 1.391(6) . ?
C30 C45 1.393(6) . ?
C30 C56 1.488(6) . ?
O4 C78 1.268(6) . ?
O4 Cd4 2.313(3) 2_744 ?
C37 C59 1.400(6) . ?
C39 C60 1.381(6) . ?
C39 C58 1.392(6) . ?
C40 C57 1.384(6) . ?
C40 C76 1.394(6) . ?
C41 C48 1.395(6) . ?
C42 C64 1.389(6) . ?
C42 C84 1.388(6) . ?
C42 C78 1.502(6) . ?
C43 C89 1.375(7) . ?
C43 C80 1.378(7) . ?
C43 C54 1.517(6) . ?
C44 C73 1.353(7) . ?
C44 C88 1.378(6) . ?
C46 C82 1.380(6) . ?
C46 C53 1.387(6) . ?
C46 C61 1.504(5) . ?
O1 C78 1.257(6) . ?
C49 C59 1.375(6) . ?
C53 C58 1.384(6) . ?
C54 O11 1.249(6) . ?
C55 N3 1.370(5) . ?
C57 C64 1.395(6) . ?
C60 C82 1.396(6) . ?
C62 C71 1.384(6) . ?
C62 C65 1.388(7) . ?
C65 C75 1.373(7) . ?
C68 C69 1.501(6) . ?
C69 C85 1.381(7) . ?
C69 C71 1.385(7) . ?
C73 C89 1.387(7) . ?
C75 C85 1.395(6) . ?
C76 C84 1.382(6) . ?
C80 C88 1.381(7) . ?
Cd4 O101 2.296(4) . ?
Cd4 O102 2.306(4) . ?
Cd4 O2W 2.362(4) . ?
O103 C113 1.258(6) . ?
O102 C114 1.279(7) . ?
O101 C109 1.263(8) . ?
O100 C104 1.299(9) . ?
N103 C114 1.309(8) . ?
N103 C112 1.470(7) . ?
N103 C108 1.478(9) . ?
N102 C113 1.320(8) . ?
N102 C115 1.454(7) . ?
N102 C106 1.477(8) . ?
N101 C109 1.293(9) . ?
N101 C103 1.451(9) . ?
N101 C100 1.520(11) . ?
N100 C104 1.264(10) . ?
N100 C111 1.399(8) . ?
N100 C107 1.578(9) . ?
C114 C101 1.502(9) . ?
C113 C110 1.511(9) . ?
C109 C102 1.506(10) . ?
C105 C104 1.473(9) . ?
