#------------------------------------------------------------------------------
#$Date: 2019-08-25 02:17:38 +0300 (Sun, 25 Aug 2019) $
#$Revision: 217701 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/22/1552262.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_1552262
loop_
_publ_author_name
'Cui, Ruixue'
'Wan, Yongyan'
'Ji, Guanfeng'
'Liu, Zhiliang'
_publ_section_title
;
 Highly Selective and Sensitive Fluorescent Sensor Based on Tb3+
 Functionalized MOFs to Determinate Arginine in Urine: A Potential
 Application for Diagnosis of Cystinuria
;
_journal_name_full               'The Analyst'
_journal_paper_doi               10.1039/C9AN01204D
_journal_year                    2019
_chemical_formula_sum            'C54 H25 Cd4 N9 O25'
_chemical_formula_weight         1649.43
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-10-06 deposited with the CCDC.    2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1853(7)
_cell_length_b                   12.0295(6)
_cell_length_c                   28.4889(8)
_cell_measurement_reflns_used    6695
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1880
_cell_measurement_theta_min      3.1080
_cell_volume                     6917.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_sigmaI/netI    0.1025
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38515
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    10.410
_exptl_absorpt_correction_T_max  0.5294
_exptl_absorpt_correction_T_min  0.4897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.104
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.419(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         11273
_refine_ls_number_restraints     2323
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0815P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                8691
_reflns_number_total             11273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9an01204d2.cif
_cod_data_source_block           exp_6446
_cod_database_code               1552262
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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
Cd1 Cd 0.18323(3) 0.57372(6) -0.03610(2) 0.02860(17) Uani 1 1 d U
Cd2 Cd -0.17561(4) 0.09547(6) -0.10291(3) 0.02978(17) Uani 1 1 d U
Cd3 Cd 0.56099(4) -0.22963(7) 0.33240(3) 0.03294(18) Uani 1 1 d U
Cd4 Cd 0.09679(4) 0.78099(7) 0.02980(3) 0.03439(19) Uani 1 1 d U
C1 C 0.2874(6) 0.4636(10) 0.0035(4) 0.039(2) Uani 1 1 d U
C2 C 0.3392(6) 0.4121(11) 0.0320(5) 0.046(2) Uani 1 1 d U
C3 C 0.4068(6) 0.4202(11) 0.0199(4) 0.046(2) Uani 1 1 d U
H3 H 0.4180 0.4589 -0.0072 0.055 Uiso 1 1 calc R
C4 C 0.4576(6) 0.3734(12) 0.0463(4) 0.047(3) Uani 1 1 d U
C5 C 0.5274(8) 0.3891(14) 0.0355(6) 0.068(3) Uani 1 1 d U
C6 C 0.4424(7) 0.3207(13) 0.0877(5) 0.055(3) Uani 1 1 d U
H6 H 0.4756 0.2931 0.1071 0.066 Uiso 1 1 calc R
C7 C 0.3733(6) 0.3094(11) 0.1004(4) 0.046(2) Uani 1 1 d U
C8 C 0.3244(7) 0.3533(12) 0.0733(4) 0.048(2) Uani 1 1 d U
H8 H 0.2804 0.3443 0.0822 0.058 Uiso 1 1 calc R
C9 C 0.3537(7) 0.2487(12) 0.1437(5) 0.050(2) Uani 1 1 d U
C10 C 0.3548(6) 0.1702(12) 0.2092(4) 0.047(2) Uani 1 1 d U
C11 C 0.3747(6) 0.1240(11) 0.2557(4) 0.043(2) Uani 1 1 d U
C12 C 0.4414(6) 0.1056(10) 0.2650(4) 0.043(2) Uani 1 1 d U
H12 H 0.4735 0.1289 0.2437 0.052 Uiso 1 1 calc R
C13 C 0.4599(6) 0.0528(10) 0.3060(4) 0.041(2) Uani 1 1 d U
C14 C 0.5328(6) 0.0211(11) 0.3133(5) 0.049(3) Uani 1 1 d U
C15 C 0.4140(5) 0.0158(10) 0.3383(4) 0.038(2) Uani 1 1 d U
H15 H 0.4270 -0.0195 0.3658 0.046 Uiso 1 1 calc R
C16 C 0.3475(5) 0.0333(10) 0.3281(4) 0.038(2) Uani 1 1 d U
C17 C 0.2920(6) -0.0061(10) 0.3602(4) 0.039(2) Uani 1 1 d U
C18 C 0.3285(6) 0.0860(10) 0.2866(4) 0.039(2) Uani 1 1 d U
H18 H 0.2837 0.0953 0.2799 0.047 Uiso 1 1 calc R
C19 C -0.1286(6) 0.2830(10) -0.0576(4) 0.038(2) Uani 1 1 d U
C20 C -0.1060(6) 0.3679(10) -0.0224(4) 0.040(2) Uani 1 1 d U
C21 C -0.1487(6) 0.4066(10) 0.0138(4) 0.037(2) Uani 1 1 d U
H21 H -0.1922 0.3818 0.0155 0.044 Uiso 1 1 calc R
C22 C -0.1250(6) 0.4809(10) 0.0461(4) 0.036(2) Uani 1 1 d U
C23 C -0.0605(5) 0.5215(11) 0.0437(4) 0.038(2) Uani 1 1 d U
H23 H -0.0451 0.5724 0.0657 0.046 Uiso 1 1 calc R
C24 C -0.0197(6) 0.4840(10) 0.0076(4) 0.037(2) Uani 1 1 d U
C25 C 0.0531(6) 0.5292(11) 0.0049(4) 0.043(2) Uani 1 1 d U
C26 C -0.0432(6) 0.4100(10) -0.0253(4) 0.039(2) Uani 1 1 d U
H26 H -0.0159 0.3882 -0.0499 0.046 Uiso 1 1 calc R
C27 C -0.1669(6) 0.5224(10) 0.0855(4) 0.037(2) Uani 1 1 d U
C28 C -0.1935(6) 0.5902(10) 0.1508(4) 0.035(2) Uani 1 1 d U
C29 C -0.1926(5) 0.6416(10) 0.1986(4) 0.035(2) Uani 1 1 d U
C30 C -0.2500(6) 0.6683(10) 0.2225(4) 0.037(2) Uani 1 1 d U
H30 H -0.2908 0.6566 0.2082 0.044 Uiso 1 1 calc R
C31 C -0.2476(5) 0.7129(10) 0.2680(4) 0.036(2) Uani 1 1 d U
C32 C -0.3092(6) 0.7411(10) 0.2952(4) 0.035(2) Uani 1 1 d U
C33 C -0.1862(6) 0.7281(10) 0.2889(4) 0.038(2) Uani 1 1 d U
H33 H -0.1840 0.7539 0.3197 0.046 Uiso 1 1 calc R
C34 C -0.1275(6) 0.7054(11) 0.2647(4) 0.041(2) Uani 1 1 d U
C35 C -0.0619(6) 0.7258(11) 0.2891(5) 0.042(2) Uani 1 1 d U
C36 C -0.1326(6) 0.6618(11) 0.2202(4) 0.041(2) Uani 1 1 d U
H36 H -0.0938 0.6453 0.2039 0.049 Uiso 1 1 calc R
C37 C 0.1321(6) 0.7569(10) -0.0839(4) 0.033(2) Uani 1 1 d U
C38 C 0.1038(5) 0.8433(9) -0.1191(4) 0.031(2) Uani 1 1 d U
C39 C 0.1365(6) 0.8658(10) -0.1608(4) 0.040(2) Uani 1 1 d U
H39 H 0.1775 0.8335 -0.1669 0.048 Uiso 1 1 calc R
C40 C 0.1079(5) 0.9365(10) -0.1929(4) 0.037(2) Uani 1 1 d U
C41 C 0.0431(6) 0.9825(10) -0.1847(4) 0.039(2) Uani 1 1 d U
H41 H 0.0222 1.0254 -0.2075 0.047 Uiso 1 1 calc R
C42 C 0.0125(5) 0.9616(10) -0.1422(4) 0.035(2) Uani 1 1 d U
C43 C -0.0545(5) 1.0113(9) -0.1336(4) 0.029(2) Uani 1 1 d U
C44 C 0.0432(5) 0.8903(10) -0.1094(4) 0.037(2) Uani 1 1 d U
H44 H 0.0223 0.8751 -0.0810 0.044 Uiso 1 1 calc R
C45 C 0.1401(5) 0.9686(10) -0.2368(4) 0.035(2) Uani 1 1 d U
C46 C 0.1628(6) 1.0350(11) -0.3038(4) 0.041(2) Uani 1 1 d U
C47 C 0.1597(6) 1.0889(11) -0.3494(4) 0.038(2) Uani 1 1 d U
C48 C 0.2178(6) 1.1248(10) -0.3710(4) 0.039(2) Uani 1 1 d U
H48 H 0.2581 1.1182 -0.3554 0.046 Uiso 1 1 calc R
C49 C 0.2155(5) 1.1704(10) -0.4158(4) 0.034(2) Uani 1 1 d U
C50 C 0.2794(6) 1.2070(10) -0.4382(4) 0.037(2) Uani 1 1 d U
C51 C 0.1556(5) 1.1872(10) -0.4377(4) 0.037(2) Uani 1 1 d U
H51 H 0.1541 1.2205 -0.4671 0.044 Uiso 1 1 calc R
C52 C 0.0975(5) 1.1545(10) -0.4158(4) 0.037(2) Uani 1 1 d U
C53 C 0.0320(6) 1.1736(11) -0.4402(4) 0.041(2) Uani 1 1 d U
C54 C 0.0998(6) 1.1060(11) -0.3710(4) 0.043(2) Uani 1 1 d U
H54 H 0.0608 1.0855 -0.3560 0.051 Uiso 1 1 calc R
N1 N 0.3971(6) 0.2172(9) 0.1784(4) 0.049(2) Uani 1 1 d U
N2 N 0.2931(7) 0.2184(11) 0.1536(4) 0.061(3) Uani 1 1 d U
N3 N 0.2933(6) 0.1667(11) 0.1954(4) 0.060(2) Uani 1 1 d U
H3A H 0.2601 0.1377 0.2099 0.072 Uiso 1 1 calc R
N4 N -0.1417(4) 0.5652(9) 0.1260(3) 0.0379(19) Uani 1 1 d U
N5 N -0.2336(5) 0.5234(9) 0.0857(4) 0.047(2) Uani 1 1 d U
H5 H -0.2601 0.5012 0.0640 0.056 Uiso 1 1 calc R
N6 N -0.2493(5) 0.5682(9) 0.1285(3) 0.043(2) Uani 1 1 d U
N7 N 0.1133(4) 1.0145(8) -0.2744(3) 0.0348(18) Uani 1 1 d U
N8 N 0.2210(5) 1.0110(10) -0.2841(4) 0.053(2) Uani 1 1 d U
N9 N 0.2050(5) 0.9649(10) -0.2413(4) 0.054(2) Uani 1 1 d U
H9 H 0.2325 0.9385 -0.2211 0.065 Uiso 1 1 calc R
O1 O 0.3010(4) 0.5130(7) -0.0343(3) 0.0425(17) Uani 1 1 d U
O2 O 0.2293(4) 0.4595(7) 0.0193(3) 0.0483(19) Uani 1 1 d U
O3 O 0.2327(4) 0.0036(8) 0.3453(3) 0.048(2) Uani 1 1 d U
O4 O 0.3080(4) -0.0544(7) 0.3979(3) 0.0402(17) Uani 1 1 d U
O5 O 0.5503(4) -0.0473(8) 0.3451(3) 0.053(2) Uani 1 1 d U
O6 O 0.5742(5) 0.0698(11) 0.2877(5) 0.094(4) Uani 1 1 d U
H6A H 0.6178 0.0434 0.2954 0.141 Uiso 1 1 d R
O7 O 0.5728(7) 0.3674(14) 0.0645(6) 0.125(5) Uani 1 1 d U
O8 O 0.5412(6) 0.4258(12) -0.0051(5) 0.100(4) Uani 1 1 d U
H8A H 0.5885 0.4324 -0.0077 0.150 Uiso 1 1 d R
O9 O 0.3278(4) 1.2308(7) -0.4119(3) 0.0438(19) Uani 1 1 d U
O10 O 0.2833(4) 1.2149(6) -0.4813(2) 0.0365(18) Uani 1 1 d U
O11 O 0.0298(4) 1.2050(8) -0.4823(3) 0.050(2) Uani 1 1 d U
O12 O -0.0194(4) 1.1599(8) -0.4177(3) 0.054(2) Uani 1 1 d U
O13 O -0.0762(4) 1.0797(6) -0.1608(3) 0.0410(18) Uani 1 1 d U
O14 O -0.0878(4) 0.9738(7) -0.0993(3) 0.0461(19) Uani 1 1 d U
O15 O 0.0982(4) 0.7385(7) -0.0487(3) 0.0457(18) Uani 1 1 d U
O16 O 0.1846(4) 0.7093(7) -0.0923(3) 0.0373(17) Uani 1 1 d U
O17 O 0.0719(4) 0.5920(7) 0.0361(3) 0.0422(18) Uani 1 1 d U
O18 O 0.0841(4) 0.4974(8) -0.0303(4) 0.056(2) Uani 1 1 d U
O19 O -0.0843(4) 0.2518(7) -0.0874(3) 0.0463(19) Uani 1 1 d U
H19 H -0.1035 0.1978 -0.1082 0.069 Uiso 1 1 d R
O20 O -0.1833(4) 0.2413(7) -0.0531(3) 0.0440(19) Uani 1 1 d U
O21 O -0.3638(4) 0.7466(8) 0.2717(3) 0.048(2) Uani 1 1 d U
H21A H -0.3993 0.7651 0.2927 0.072 Uiso 1 1 d R
O22 O -0.3062(4) 0.7505(7) 0.3386(3) 0.047(2) Uani 1 1 d U
O23 O -0.0587(4) 0.7511(7) 0.3312(4) 0.055(2) Uani 1 1 d U
O24 O -0.0096(4) 0.7066(8) 0.2661(3) 0.054(2) Uani 1 1 d U
O25 O 0.1529(5) 0.9449(8) 0.0165(4) 0.070(3) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
O18 Cd1 O16 111.1(3) . .
O18 Cd1 O2 93.9(3) . .
O16 Cd1 O2 155.0(3) . .
O18 Cd1 O10 120.0(3) . 3_545
O16 Cd1 O10 87.0(3) . 3_545
O2 Cd1 O10 82.1(3) . 3_545
O18 Cd1 O4 82.0(3) . 3_554
O16 Cd1 O4 84.8(3) . 3_554
O2 Cd1 O4 97.0(3) . 3_554
O10 Cd1 O4 158.0(3) 3_545 3_554
O18 Cd1 O1 137.9(3) . .
O16 Cd1 O1 102.3(3) . .
O2 Cd1 O1 54.6(3) . .
O10 Cd1 O1 85.7(3) 3_545 .
O4 Cd1 O1 76.1(3) 3_554 .
O18 Cd1 O15 74.6(3) . .
O16 Cd1 O15 51.5(3) . .
O2 Cd1 O15 143.8(3) . .
O10 Cd1 O15 75.0(3) 3_545 .
O4 Cd1 O15 114.6(3) 3_554 .
O1 Cd1 O15 147.4(3) . .
O3 Cd2 O20 142.9(3) 2_554 .
O3 Cd2 O14 95.0(3) 2_554 1_545
O20 Cd2 O14 121.2(3) . 1_545
O3 Cd2 O1 98.5(3) 2_554 4_455
O20 Cd2 O1 84.1(3) . 4_455
O14 Cd2 O1 76.7(3) 1_545 4_455
O3 Cd2 O22 83.3(3) 2_554 3_444
O20 Cd2 O22 80.3(3) . 3_444
O14 Cd2 O22 127.6(3) 1_545 3_444
O1 Cd2 O22 155.5(3) 4_455 3_444
O3 Cd2 O13 86.6(3) 2_554 1_545
O20 Cd2 O13 120.4(3) . 1_545
O14 Cd2 O13 52.3(3) 1_545 1_545
O1 Cd2 O13 128.9(3) 4_455 1_545
O22 Cd2 O13 75.5(3) 3_444 1_545
O3 Cd2 H19 133.5 2_554 .
O20 Cd2 H19 66.6 . .
O14 Cd2 H19 80.0 1_545 .
O1 Cd2 H19 124.4 4_455 .
O22 Cd2 H19 65.4 3_444 .
O13 Cd2 H19 53.8 1_545 .
O5 Cd3 O21 107.8(3) . 1_645
O5 Cd3 O13 165.7(3) . 3_535
O21 Cd3 O13 81.6(3) 1_645 3_535
O5 Cd3 O19 87.4(3) . 3_545
O21 Cd3 O19 125.7(3) 1_645 3_545
O13 Cd3 O19 78.3(3) 3_535 3_545
O5 Cd3 O24 87.5(3) . 4
O21 Cd3 O24 79.3(3) 1_645 4
O13 Cd3 O24 105.1(3) 3_535 4
O19 Cd3 O24 154.7(3) 3_545 4
O5 Cd3 O23 90.6(3) . 4
O21 Cd3 O23 128.9(3) 1_645 4
O13 Cd3 O23 91.6(3) 3_535 4
O19 Cd3 O23 101.8(3) 3_545 4
O24 Cd3 O23 53.6(3) 4 4
O12 Cd4 O15 136.0(3) 2_575 .
O12 Cd4 O25 100.2(4) 2_575 .
O15 Cd4 O25 91.4(4) . .
O12 Cd4 O9 93.5(3) 2_575 3_545
O15 Cd4 O9 128.9(3) . 3_545
O25 Cd4 O9 91.0(3) . 3_545
O12 Cd4 O17 96.1(3) 2_575 .
O15 Cd4 O17 82.0(3) . .
O25 Cd4 O17 162.0(3) . .
O9 Cd4 O17 80.4(3) 3_545 .
O12 Cd4 O10 145.5(3) 2_575 3_545
O15 Cd4 O10 78.4(3) . 3_545
O25 Cd4 O10 77.4(3) . 3_545
O9 Cd4 O10 52.5(3) 3_545 3_545
O17 Cd4 O10 84.9(3) . 3_545
O12 Cd4 O11 52.3(3) 2_575 2_575
O15 Cd4 O11 84.1(3) . 2_575
O25 Cd4 O11 114.1(3) . 2_575
O9 Cd4 O11 139.2(3) 3_545 2_575
O17 Cd4 O11 82.0(3) . 2_575
O10 Cd4 O11 159.4(3) 3_545 2_575
O2 C1 O1 121.7(10) . .
O2 C1 C2 116.9(11) . .
O1 C1 C2 121.3(11) . .
C8 C2 C3 116.5(12) . .
C8 C2 C1 121.8(12) . .
C3 C2 C1 121.7(12) . .
C4 C3 C2 123.6(12) . .
C4 C3 H3 118.2 . .
C2 C3 H3 118.2 . .
C6 C4 C3 119.0(12) . .
C6 C4 C5 117.3(12) . .
C3 C4 C5 123.2(13) . .
O7 C5 O8 120.5(17) . .
O7 C5 C4 122.7(17) . .
O8 C5 C4 116.8(14) . .
C4 C6 C7 118.3(12) . .
C4 C6 H6 120.8 . .
C7 C6 H6 120.8 . .
C8 C7 C6 121.3(12) . .
C8 C7 C9 117.9(12) . .
C6 C7 C9 120.7(11) . .
C7 C8 C2 121.2(13) . .
C7 C8 H8 119.4 . .
C2 C8 H8 119.4 . .
N2 C9 N1 111.4(12) . .
N2 C9 C7 124.4(12) . .
N1 C9 C7 124.2(13) . .
N3 C10 N1 114.8(12) . .
N3 C10 C11 120.9(12) . .
N1 C10 C11 124.3(12) . .
C18 C11 C12 119.2(11) . .
C18 C11 C10 120.9(11) . .
C12 C11 C10 119.4(11) . .
C13 C12 C11 119.8(12) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C15 C13 C12 122.0(12) . .
C15 C13 C14 118.3(12) . .
C12 C13 C14 119.2(11) . .
O6 C14 O5 122.1(13) . .
O6 C14 C13 116.4(12) . .
O5 C14 C13 121.5(12) . .
C13 C15 C16 117.5(12) . .
C13 C15 H15 121.2 . .
C16 C15 H15 121.2 . .
C15 C16 C18 120.8(11) . .
C15 C16 C17 122.6(11) . .
C18 C16 C17 116.6(10) . .
O4 C17 O3 124.3(11) . .
O4 C17 C16 117.9(11) . .
O3 C17 C16 117.5(10) . .
C11 C18 C16 120.7(11) . .
C11 C18 H18 119.6 . .
C16 C18 H18 119.6 . .
O20 C19 O19 125.3(12) . .
O20 C19 C20 119.0(11) . .
O19 C19 C20 115.3(11) . .
C26 C20 C21 119.0(11) . .
C26 C20 C19 119.5(11) . .
C21 C20 C19 121.5(11) . .
C22 C21 C20 119.4(11) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C21 C22 C23 121.4(10) . .
C21 C22 C27 121.8(10) . .
C23 C22 C27 116.7(10) . .
C22 C23 C24 118.5(11) . .
C22 C23 H23 120.8 . .
C24 C23 H23 120.8 . .
C26 C24 C23 120.5(11) . .
C26 C24 C25 120.9(11) . .
C23 C24 C25 118.6(10) . .
O17 C25 O18 128.2(12) . .
O17 C25 C24 117.9(11) . .
O18 C25 C24 113.9(11) . .
C20 C26 C24 121.2(11) . .
C20 C26 H26 119.4 . .
C24 C26 H26 119.4 . .
N5 C27 N4 111.5(10) . .
N5 C27 C22 124.9(10) . .
N4 C27 C22 123.6(11) . .
N4 C28 N6 112.2(10) . .
N4 C28 C29 125.6(11) . .
N6 C28 C29 122.2(10) . .
C36 C29 C30 118.4(11) . .
C36 C29 C28 119.3(10) . .
C30 C29 C28 122.3(10) . .
C29 C30 C31 121.1(10) . .
C29 C30 H30 119.5 . .
C31 C30 H30 119.5 . .
C33 C31 C30 118.4(10) . .
C33 C31 C32 119.2(11) . .
C30 C31 C32 122.3(10) . .
O22 C32 O21 123.7(10) . .
O22 C32 C31 119.4(11) . .
O21 C32 C31 116.7(10) . .
C31 C33 C34 121.3(11) . .
C31 C33 H33 119.3 . .
C34 C33 H33 119.3 . .
C36 C34 C33 117.8(11) . .
C36 C34 C35 123.3(11) . .
C33 C34 C35 118.9(11) . .
O23 C35 O24 120.0(11) . .
O23 C35 C34 122.0(11) . .
O24 C35 C34 117.6(12) . .
C34 C36 C29 122.9(11) . .
C34 C36 H36 118.6 . .
C29 C36 H36 118.6 . .
O16 C37 O15 123.5(11) . .
O16 C37 C38 120.3(10) . .
O15 C37 C38 116.2(10) . .
C44 C38 C39 121.0(10) . .
C44 C38 C37 118.2(9) . .
C39 C38 C37 120.6(10) . .
C40 C39 C38 119.4(10) . .
C40 C39 H39 120.3 . .
C38 C39 H39 120.3 . .
C39 C40 C41 120.6(10) . .
C39 C40 C45 123.1(10) . .
C41 C40 C45 116.2(10) . .
C42 C41 C40 118.6(10) . .
C42 C41 H41 120.7 . .
C40 C41 H41 120.7 . .
C41 C42 C44 119.6(10) . .
C41 C42 C43 118.2(10) . .
C44 C42 C43 122.0(10) . .
O13 C43 O14 122.8(10) . .
O13 C43 C42 119.6(10) . .
O14 C43 C42 117.5(9) . .
C38 C44 C42 120.5(10) . .
C38 C44 H44 119.8 . .
C42 C44 H44 119.8 . .
N9 C45 N7 110.0(10) . .
N9 C45 C40 121.2(10) . .
N7 C45 C40 128.5(10) . .
N7 C46 N8 111.0(11) . .
N7 C46 C47 127.8(11) . .
N8 C46 C47 120.8(11) . .
C54 C47 C48 119.8(11) . .
C54 C47 C46 120.4(11) . .
C48 C47 C46 119.7(11) . .
C49 C48 C47 120.0(11) . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C51 C49 C48 120.2(11) . .
C51 C49 C50 121.2(10) . .
C48 C49 C50 118.5(10) . .
O10 C50 O9 121.6(10) . .
O10 C50 C49 120.0(11) . .
O9 C50 C49 118.5(10) . .
C49 C51 C52 120.0(11) . .
C49 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C51 C52 C54 119.9(10) . .
C51 C52 C53 119.4(10) . .
C54 C52 C53 120.7(10) . .
O12 C53 O11 120.4(11) . .
O12 C53 C52 118.5(11) . .
O11 C53 C52 121.1(10) . .
C47 C54 C52 120.0(11) . .
C47 C54 H54 120.0 . .
C52 C54 H54 120.0 . .
C10 N1 C9 100.4(11) . .
C9 N2 N3 108.5(12) . .
C10 N3 N2 104.8(12) . .
C10 N3 H3A 127.6 . .
N2 N3 H3A 127.6 . .
C28 N4 C27 104.4(10) . .
C27 N5 N6 103.8(9) . .
C27 N5 H5 128.1 . .
N6 N5 H5 128.1 . .
C28 N6 N5 108.0(9) . .
C45 N7 C46 106.2(9) . .
C46 N8 N9 104.7(10) . .
C45 N9 N8 107.8(10) . .
C45 N9 H9 126.1 . .
N8 N9 H9 126.1 . .
C1 O1 Cd2 118.9(8) . 4
C1 O1 Cd1 87.1(7) . .
Cd2 O1 Cd1 109.4(3) 4 .
C1 O2 Cd1 96.3(7) . .
C17 O3 Cd2 102.5(7) . 2
C17 O4 Cd1 112.6(7) . 3_545
C14 O5 Cd3 123.1(9) . .
C14 O6 H6A 108.8 . .
C5 O8 H8A 108.4 . .
C50 O9 Cd4 98.1(7) . 3_554
C50 O10 Cd1 127.6(8) . 3_554
C50 O10 Cd4 87.8(7) . 3_554
Cd1 O10 Cd4 91.9(2) 3_554 3_554
C53 O11 Cd4 85.9(7) . 2_574
C53 O12 Cd4 101.2(8) . 2_574
C43 O13 Cd3 132.6(7) . 3_564
C43 O13 Cd2 85.6(7) . 1_565
Cd3 O13 Cd2 94.8(3) 3_564 1_565
C43 O14 Cd2 98.5(7) . 1_565
C37 O15 Cd4 139.4(8) . .
C37 O15 Cd1 83.4(7) . .
Cd4 O15 Cd1 92.4(3) . .
C37 O16 Cd1 100.7(7) . .
C25 O17 Cd4 127.7(9) . .
C25 O18 Cd1 112.9(9) . .
C19 O19 Cd3 139.0(8) . 3_554
C19 O19 H19 109.0 . .
Cd3 O19 H19 62.9 3_554 .
C19 O20 Cd2 101.0(8) . .
C32 O21 Cd3 100.3(7) . 1_465
C32 O21 H21A 109.0 . .
Cd3 O21 H21A 10.8 1_465 .
C32 O22 Cd2 125.5(8) . 3_455
C35 O23 Cd3 92.3(8) . 4_455
C35 O24 Cd3 94.0(8) . 4_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O18 2.207(9) .
Cd1 O16 2.286(8) .
Cd1 O2 2.290(8) .
Cd1 O10 2.404(7) 3_545
Cd1 O4 2.437(8) 3_554
Cd1 O1 2.487(8) .
Cd1 O15 2.646(8) .
Cd2 O3 2.219(8) 2_554
Cd2 O20 2.261(9) .
Cd2 O14 2.301(8) 1_545
Cd2 O1 2.397(8) 4_455
Cd2 O22 2.528(9) 3_444
Cd2 O13 2.604(8) 1_545
Cd2 H19 1.9128 .
Cd3 O5 2.233(9) .
Cd3 O21 2.319(8) 1_645
Cd3 O13 2.322(8) 3_535
Cd3 O19 2.343(8) 3_545
Cd3 O24 2.381(9) 4
Cd3 O23 2.429(9) 4
Cd4 O12 2.277(8) 2_575
Cd4 O15 2.295(9) .
Cd4 O25 2.305(10) .
Cd4 O9 2.333(9) 3_545
Cd4 O17 2.335(8) .
Cd4 O10 2.567(8) 3_545
Cd4 O11 2.583(8) 2_575
C1 O2 1.257(14) .
C1 O1 1.261(14) .
C1 C2 1.461(16) .
C2 C8 1.402(18) .
C2 C3 1.412(17) .
C3 C4 1.391(16) .
C3 H3 0.9300 .
C4 C6 1.375(18) .
C4 C5 1.45(2) .
C5 O7 1.262(19) .
C5 O8 1.27(2) .
C6 C7 1.446(18) .
C6 H6 0.9300 .
C7 C8 1.361(17) .
C7 C9 1.486(17) .
C8 H8 0.9300 .
C9 N2 1.307(18) .
C9 N1 1.375(16) .
C10 N3 1.303(17) .
C10 N1 1.349(16) .
C10 C11 1.490(16) .
C11 C18 1.362(17) .
C11 C12 1.390(17) .
C12 C13 1.382(17) .
C12 H12 0.9300 .
C13 C15 1.379(16) .
C13 C14 1.534(18) .
C14 O6 1.255(16) .
C14 O5 1.274(15) .
C15 C16 1.388(15) .
C15 H15 0.9300 .
C16 C18 1.396(16) .
C16 C17 1.522(15) .
C17 O4 1.264(14) .
C17 O3 1.276(14) .
C18 H18 0.9300 .
C19 O20 1.219(15) .
C19 O19 1.289(14) .
C19 C20 1.504(16) .
C20 C26 1.366(16) .
C20 C21 1.421(16) .
C21 C22 1.370(16) .
C21 H21 0.9300 .
C22 C23 1.391(15) .
C22 C27 1.491(15) .
C23 C24 1.393(16) .
C23 H23 0.9300 .
C24 C26 1.378(16) .
C24 C25 1.569(16) .
C25 O17 1.226(15) .
C25 O18 1.244(15) .
C26 H26 0.9300 .
C27 N5 1.347(15) .
C27 N4 1.360(14) .
C28 N4 1.298(14) .
C28 N6 1.321(15) .
C28 C29 1.495(16) .
C29 C36 1.380(16) .
C29 C30 1.382(15) .
C30 C31 1.404(16) .
C30 H30 0.9300 .
C31 C33 1.389(16) .
C31 C32 1.504(15) .
C32 O22 1.243(15) .
C32 O21 1.290(14) .
C33 C34 1.397(16) .
C33 H33 0.9300 .
C34 C36 1.377(17) .
C34 C35 1.514(17) .
C35 O23 1.239(16) .
C35 O24 1.264(15) .
C36 H36 0.9300 .
C37 O16 1.227(13) .
C37 O15 1.234(13) .
C37 C38 1.553(14) .
C38 C44 1.377(15) .
C38 C39 1.385(15) .
C39 C40 1.376(15) .
C39 H39 0.9300 .
C40 C41 1.441(15) .
C40 C45 1.461(15) .
C41 C42 1.382(15) .
C41 H41 0.9300 .
C42 C44 1.410(15) .
C42 C43 1.499(14) .
C43 O13 1.211(13) .
C43 O14 1.269(13) .
C44 H44 0.9300 .
C45 N9 1.317(14) .
C45 N7 1.322(14) .
C46 N7 1.327(14) .
C46 N8 1.333(15) .
C46 C47 1.454(16) .
C47 C54 1.371(16) .
C47 C48 1.392(16) .
C48 C49 1.391(15) .
C48 H48 0.9300 .
C49 C51 1.374(15) .
C49 C50 1.505(15) .
C50 O10 1.233(14) .
C50 O9 1.264(14) .
C51 C52 1.386(16) .
C51 H51 0.9300 .
C52 C54 1.404(16) .
C52 C53 1.511(15) .
C53 O12 1.231(14) .
C53 O11 1.256(14) .
C54 H54 0.9300 .
N2 N3 1.345(15) .
N3 H3A 0.8600 .
N5 N6 1.371(13) .
N5 H5 0.8600 .
N8 N9 1.376(14) .
N9 H9 0.8600 .
O1 Cd2 2.397(8) 4
O3 Cd2 2.219(8) 2
O4 Cd1 2.437(8) 3_545
O6 H6A 0.9601 .
O8 H8A 0.9599 .
O9 Cd4 2.333(9) 3_554
O10 Cd1 2.404(7) 3_554
O10 Cd4 2.567(8) 3_554
O11 Cd4 2.583(8) 2_574
O12 Cd4 2.277(8) 2_574
O13 Cd3 2.322(8) 3_564
O13 Cd2 2.604(8) 1_565
O14 Cd2 2.301(8) 1_565
O19 Cd3 2.343(8) 3_554
O19 H19 0.9601 .
O21 Cd3 2.319(8) 1_465
O21 H21A 0.9599 .
O22 Cd2 2.528(9) 3_455
O23 Cd3 2.429(9) 4_455
O24 Cd3 2.381(9) 4_455
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.750 0.313 0.073 1057 349 ' '
2 0.250 0.198 0.180 1058 349 ' '
