#------------------------------------------------------------------------------
#$Date: 2019-11-28 22:11:20 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/95/7239556.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_7239556
loop_
_publ_author_name
'Tian, Dan'
'Li, Yue'
'Chen, Rong-Ying'
'Chang, Ze'
'Wang, Guan-Yao'
'Bu, Xian-He'
_publ_section_title
;
 A luminescent metal--organic framework demonstrating ideal detection
 ability for nitroaromatic explosives
;
_journal_issue                   5
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              1465
_journal_paper_doi               10.1039/C3TA13983B
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C402 H338 Cd17 N2 O116'
_chemical_formula_weight         8963.54
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   25.7369(5)
_cell_length_b                   25.7369(5)
_cell_length_c                   61.601(2)
_cell_measurement_temperature    113(2)
_cell_volume                     35337.1(15)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -80
_diffrn_reflns_number            18551
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13524
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         1.870
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.578(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         18551
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0769P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                17182
_reflns_number_total             18551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta13983b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        35336.9(15)
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               7239556
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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 1.244073(14) 0.595971(15) 0.943554(6) 0.03339(8) Uani 1 1 d . . .
Cd2 Cd 1.267585(14) 0.568157(14) 0.888277(6) 0.03106(8) Uani 1 1 d . . .
Cd3 Cd 0.6667 0.3333 0.882185(11) 0.03344(13) Uani 1 3 d S . .
Cd4 Cd 0.6667 0.3333 0.826367(18) 0.02355(18) Uani 0.50 3 d SP . .
Cd5 Cd 0.6667 0.3333 0.770449(10) 0.03017(12) Uani 1 3 d S . .
O1 O 0.65665(13) 0.39475(13) 0.85217(5) 0.0283(6) Uani 1 1 d . A .
O2 O 0.60403(16) 0.37125(17) 0.88211(6) 0.0393(8) Uani 1 1 d . A .
O3 O 0.61467(18) 0.3653(2) 0.63600(6) 0.0459(9) Uani 1 1 d . . .
O4 O 0.52297(19) 0.29781(19) 0.62402(7) 0.0537(10) Uani 1 1 d . . .
O5 O 0.86833(15) 0.86585(16) 0.71969(6) 0.0387(8) Uani 1 1 d . . .
O6 O 0.87941(15) 0.94171(15) 0.74003(6) 0.0339(7) Uani 1 1 d . . .
O7 O 0.72052(14) 0.31296(14) 0.80026(5) 0.0292(6) Uani 1 1 d . A .
O8 O 0.69021(15) 0.25909(15) 0.76982(6) 0.0340(7) Uani 1 1 d . . .
O9 O 1.16618(16) 0.49611(17) 0.94281(6) 0.0435(8) Uani 1 1 d . . .
O10 O 1.24477(14) 0.51937(16) 0.92203(6) 0.0380(7) Uani 1 1 d . . .
O11 O 0.6430(2) 0.1606(2) 1.03938(7) 0.0587(11) Uani 1 1 d . . .
O12 O 0.6664(3) 0.2349(2) 1.01751(7) 0.0629(12) Uani 1 1 d . . .
O13 O 0.56945(15) 0.48936(16) 0.80322(5) 0.0354(7) Uani 1 1 d . A .
O14 O 0.66717(14) 0.69533(14) 0.74759(7) 0.0422(8) Uani 1 1 d . A .
O15 O 0.56115(16) 0.45348(18) 0.69899(6) 0.0439(9) Uani 1 1 d . A .
O16 O 0.79174(15) 0.20298(14) 0.84903(5) 0.0342(7) Uani 1 1 d . A .
O17 O 0.74640(16) 0.18565(15) 0.95146(5) 0.0376(8) Uani 1 1 d . A .
O18 O 1.00142(14) 0.30196(14) 0.90689(6) 0.0388(8) Uani 1 1 d . A .
C1 C 0.61526(18) 0.39364(18) 0.86363(8) 0.0285(9) Uani 1 1 d . A .
C2 C 0.58231(19) 0.42239(19) 0.85460(8) 0.0303(9) Uani 1 1 d . . .
C3 C 0.5433(2) 0.4324(2) 0.86745(8) 0.0352(10) Uani 1 1 d . A .
H3 H 0.5357 0.4189 0.8821 0.042 Uiso 1 1 calc R . .
C4 C 0.5154(2) 0.4625(3) 0.85857(9) 0.0450(12) Uani 1 1 d . . .
H4 H 0.4896 0.4702 0.8674 0.054 Uiso 1 1 calc R A .
C5 C 0.5247(2) 0.4807(2) 0.83758(9) 0.0411(12) Uani 1 1 d . A .
H5 H 0.5061 0.5016 0.8318 0.049 Uiso 1 1 calc R . .
C6 C 0.5623(2) 0.4686(2) 0.82431(8) 0.0352(10) Uani 1 1 d . . .
C7 C 0.59137(19) 0.4410(2) 0.83313(8) 0.0294(9) Uani 1 1 d . A .
H7 H 0.6181 0.4347 0.8244 0.035 Uiso 1 1 calc R . .
C8 C 0.6103(2) 0.4799(2) 0.78944(8) 0.0337(10) Uani 1 1 d . . .
H8A H 0.5950 0.4365 0.7873 0.040 Uiso 1 1 calc R A .
H8B H 0.6506 0.4981 0.7961 0.040 Uiso 1 1 calc R . .
C9 C 0.61283(18) 0.50994(19) 0.76787(7) 0.0262(8) Uani 1 1 d . A .
C10 C 0.57310(19) 0.4775(2) 0.75159(8) 0.0308(9) Uani 1 1 d . . .
C11 C 0.57489(19) 0.5063(2) 0.73195(7) 0.0285(9) Uani 1 1 d . A .
C12 C 0.6177(2) 0.5670(2) 0.72898(8) 0.0318(9) Uani 1 1 d . . .
C13 C 0.65712(19) 0.59890(19) 0.74577(8) 0.0297(9) Uani 1 1 d . A .
C14 C 0.65471(19) 0.5722(2) 0.76591(8) 0.0317(9) Uani 1 1 d . . .
C15 C 0.6942(2) 0.6079(2) 0.78442(8) 0.0378(10) Uani 1 1 d . A .
H15A H 0.7336 0.6110 0.7829 0.057 Uiso 1 1 calc R . .
H15B H 0.6759 0.5879 0.7981 0.057 Uiso 1 1 calc R . .
H15C H 0.6990 0.6481 0.7843 0.057 Uiso 1 1 calc R . .
C16 C 0.5284(3) 0.4113(2) 0.75461(11) 0.0508(14) Uani 1 1 d . A .
H16A H 0.5445 0.3874 0.7482 0.076 Uiso 1 1 calc R . .
H16B H 0.4905 0.4015 0.7474 0.076 Uiso 1 1 calc R . .
H16C H 0.5212 0.4023 0.7701 0.076 Uiso 1 1 calc R . .
C17 C 0.6223(3) 0.5976(3) 0.70702(9) 0.0458(12) Uani 1 1 d . A .
H17A H 0.6506 0.5933 0.6976 0.069 Uiso 1 1 calc R . .
H17B H 0.6365 0.6403 0.7094 0.069 Uiso 1 1 calc R . .
H17C H 0.5828 0.5787 0.7001 0.069 Uiso 1 1 calc R . .
C18 C 0.7007(2) 0.6665(2) 0.74289(9) 0.0365(10) Uani 1 1 d . . .
H18A H 0.7350 0.6804 0.7530 0.044 Uiso 1 1 calc R A .
H18B H 0.7162 0.6754 0.7278 0.044 Uiso 1 1 calc R . .
C19 C 0.6972(2) 0.7560(2) 0.74576(8) 0.0334(9) Uani 1 1 d . . .
C20 C 0.6638(2) 0.7844(2) 0.75096(10) 0.0447(12) Uani 1 1 d . A .
H20 H 0.6225 0.7609 0.7547 0.054 Uiso 1 1 calc R . .
C21 C 0.6912(3) 0.8460(2) 0.75062(12) 0.0508(15) Uani 1 1 d . . .
H21 H 0.6689 0.8648 0.7545 0.061 Uiso 1 1 calc R A .
C22 C 0.7509(2) 0.8811(2) 0.74465(11) 0.0472(14) Uani 1 1 d . A .
H22 H 0.7694 0.9236 0.7448 0.057 Uiso 1 1 calc R . .
C23 C 0.78369(19) 0.8536(2) 0.73846(8) 0.0306(9) Uani 1 1 d . . .
C24 C 0.75615(19) 0.79069(19) 0.73909(8) 0.0305(9) Uani 1 1 d . A .
H24 H 0.7783 0.7718 0.7349 0.037 Uiso 1 1 calc R . .
C25 C 0.5314(2) 0.4727(2) 0.71365(8) 0.0370(10) Uani 1 1 d . . .
H25A H 0.4948 0.4377 0.7195 0.044 Uiso 1 1 calc R A .
H25B H 0.5197 0.4993 0.7061 0.044 Uiso 1 1 calc R . .
C26 C 0.5303(2) 0.4255(2) 0.68036(8) 0.0362(10) Uani 1 1 d . . .
C27 C 0.4741(2) 0.4154(2) 0.67529(8) 0.0404(11) Uani 1 1 d . A .
H27 H 0.4544 0.4293 0.6847 0.048 Uiso 1 1 calc R . .
C28 C 0.4464(2) 0.3850(3) 0.65649(9) 0.0485(13) Uani 1 1 d . . .
H28 H 0.4085 0.3801 0.6526 0.058 Uiso 1 1 calc R A .
C29 C 0.4731(3) 0.3617(3) 0.64329(10) 0.0489(13) Uani 1 1 d . A .
H29 H 0.4528 0.3392 0.6307 0.059 Uiso 1 1 calc R . .
C30 C 0.5292(2) 0.3713(2) 0.64842(8) 0.0377(10) Uani 1 1 d . . .
C31 C 0.5594(2) 0.4043(2) 0.66653(8) 0.0373(10) Uani 1 1 d . A .
H31 H 0.5990 0.4127 0.6696 0.045 Uiso 1 1 calc R . .
C32 C 0.5572(3) 0.3429(3) 0.63512(9) 0.0416(11) Uani 1 1 d . A .
C33 C 0.71312(19) 0.2686(2) 0.78884(7) 0.0288(9) Uani 1 1 d . A .
C34 C 0.7340(2) 0.2278(2) 0.79762(7) 0.0294(9) Uani 1 1 d . . .
C35 C 0.75216(19) 0.23576(18) 0.81944(8) 0.0277(9) Uani 1 1 d . A .
H35 H 0.7513 0.2658 0.8281 0.033 Uiso 1 1 calc R . .
C36 C 0.7717(2) 0.1979(2) 0.82811(8) 0.0327(9) Uani 1 1 d . . .
C37 C 0.7758(3) 0.1557(2) 0.81517(9) 0.0430(12) Uani 1 1 d . A .
H37 H 0.7908 0.1316 0.8210 0.052 Uiso 1 1 calc R . .
C38 C 0.7572(3) 0.1493(2) 0.79346(9) 0.0438(12) Uani 1 1 d . . .
H38 H 0.7594 0.1202 0.7846 0.053 Uiso 1 1 calc R A .
C39 C 0.7356(2) 0.1847(2) 0.78458(8) 0.0379(10) Uani 1 1 d . A .
H39 H 0.7224 0.1794 0.7699 0.046 Uiso 1 1 calc R . .
C40 C 0.7914(2) 0.2496(2) 0.86220(7) 0.0304(9) Uani 1 1 d . . .
H40A H 0.7499 0.2415 0.8642 0.037 Uiso 1 1 calc R A .
H40B H 0.8153 0.2892 0.8551 0.037 Uiso 1 1 calc R . .
C41 C 0.81864(19) 0.24872(18) 0.88364(7) 0.0258(8) Uani 1 1 d . A .
C42 C 0.78098(19) 0.2066(2) 0.89993(8) 0.0289(9) Uani 1 1 d . . .
C43 C 0.8064(2) 0.2049(2) 0.91999(8) 0.0298(9) Uani 1 1 d . A .
C44 C 0.8672(2) 0.2460(2) 0.92454(8) 0.0314(9) Uani 1 1 d . . .
C45 C 0.9033(2) 0.2873(2) 0.90866(8) 0.0333(9) Uani 1 1 d . A .
C46 C 0.8801(2) 0.28665(18) 0.88797(7) 0.0292(9) Uani 1 1 d . . .
C47 C 0.9202(2) 0.3259(2) 0.86968(8) 0.0384(11) Uani 1 1 d . A .
H47A H 0.9251 0.3661 0.8709 0.058 Uiso 1 1 calc R . .
H47B H 0.9017 0.3082 0.8557 0.058 Uiso 1 1 calc R . .
H47C H 0.9595 0.3288 0.8707 0.058 Uiso 1 1 calc R . .
C48 C 0.7155(2) 0.1656(2) 0.89477(9) 0.0379(11) Uani 1 1 d . A .
H48A H 0.7023 0.1257 0.9008 0.057 Uiso 1 1 calc R . .
H48B H 0.7099 0.1625 0.8790 0.057 Uiso 1 1 calc R . .
H48C H 0.6917 0.1819 0.9011 0.057 Uiso 1 1 calc R . .
C49 C 0.8922(3) 0.2486(3) 0.94705(8) 0.0449(12) Uani 1 1 d . A .
H49A H 0.9333 0.2559 0.9459 0.067 Uiso 1 1 calc R . .
H49B H 0.8671 0.2104 0.9545 0.067 Uiso 1 1 calc R . .
H49C H 0.8923 0.2812 0.9553 0.067 Uiso 1 1 calc R . .
C50 C 0.7686(2) 0.1579(2) 0.93654(7) 0.0321(9) Uani 1 1 d . . .
H50A H 0.7347 0.1230 0.9293 0.039 Uiso 1 1 calc R A .
H50B H 0.7929 0.1440 0.9444 0.039 Uiso 1 1 calc R . .
C51 C 0.7177(2) 0.1525(2) 0.96970(8) 0.0404(11) Uani 1 1 d . . .
C52 C 0.7030(2) 0.1821(2) 0.98505(8) 0.0379(11) Uani 1 1 d . A .
H52 H 0.7112 0.2219 0.9825 0.045 Uiso 1 1 calc R . .
C53 C 0.6754(3) 0.1518(3) 1.00466(9) 0.0491(13) Uani 1 1 d . . .
C54 C 0.6611(5) 0.0948(3) 1.00778(12) 0.083(3) Uani 1 1 d . A .
H54 H 0.6395 0.0742 1.0204 0.100 Uiso 1 1 calc R . .
C55 C 0.6771(5) 0.0663(4) 0.99324(15) 0.106(4) Uani 1 1 d . . .
H55 H 0.6720 0.0280 0.9967 0.127 Uiso 1 1 calc R A .
C56 C 0.7014(4) 0.0925(3) 0.97290(12) 0.076(2) Uani 1 1 d . A .
H56 H 0.7064 0.0700 0.9617 0.091 Uiso 1 1 calc R . .
C57 C 0.6612(2) 0.1848(3) 1.02141(9) 0.0412(11) Uani 1 1 d . . .
C58 C 0.9681(2) 0.3311(2) 0.91338(9) 0.0363(10) Uani 1 1 d . . .
H58A H 0.9817 0.3686 0.9050 0.044 Uiso 1 1 calc R A .
H58B H 0.9740 0.3410 0.9290 0.044 Uiso 1 1 calc R . .
C59 C 1.0631(2) 0.3366(2) 0.90770(8) 0.0349(10) Uani 1 1 d . . .
C60 C 1.0942(2) 0.39103(19) 0.91856(7) 0.0307(9) Uani 1 1 d . A .
H60 H 1.0734 0.4068 0.9264 0.037 Uiso 1 1 calc R . .
C61 C 1.1574(2) 0.4223(2) 0.91773(8) 0.0349(10) Uani 1 1 d . . .
C62 C 1.1870(3) 0.3983(3) 0.90642(12) 0.0533(15) Uani 1 1 d . A .
H62 H 1.2296 0.4200 0.9055 0.064 Uiso 1 1 calc R . .
C63 C 1.1556(3) 0.3437(3) 0.89657(14) 0.0628(18) Uani 1 1 d . . .
H63 H 1.1765 0.3268 0.8895 0.075 Uiso 1 1 calc R A .
C64 C 1.0934(3) 0.3128(3) 0.89683(12) 0.0537(15) Uani 1 1 d . A .
H64 H 1.0716 0.2754 0.8895 0.064 Uiso 1 1 calc R . .
C65 C 1.1910(2) 0.4822(2) 0.92854(8) 0.0346(10) Uani 1 1 d . A .
C66 C 0.8482(2) 0.8899(2) 0.73231(8) 0.0316(9) Uani 1 1 d . A .
O19 O 1.3333 0.6667 0.93106(9) 0.0258(10) Uani 1 3 d S . .
O20 O 1.3333 0.6667 0.88149(10) 0.0273(11) Uani 1 3 d S . .
O21 O 0.6797(5) 0.3295(9) 0.91880(18) 0.055(5) Uani 0.33 1 d PDU A -1
C67 C 0.7209(6) 0.3749(7) 0.9275(3) 0.061(5) Uani 0.33 1 d PDU A -1
H67 H 0.7145 0.4069 0.9316 0.074 Uiso 0.33 1 calc PR A -1
N1 N 0.7800(4) 0.3798(4) 0.93142(15) 0.057(4) Uani 0.33 1 d PDU A -1
C68 C 0.7857(7) 0.3260(6) 0.9310(3) 0.062(5) Uani 0.33 1 d PDU A -1
H68A H 0.7560 0.2958 0.9409 0.093 Uiso 0.33 1 calc PR A -1
H68B H 0.8261 0.3363 0.9358 0.093 Uiso 0.33 1 calc PR A -1
H68C H 0.7788 0.3098 0.9163 0.093 Uiso 0.33 1 calc PR A -1
C69 C 0.8319(6) 0.4387(6) 0.9355(4) 0.069(5) Uani 0.33 1 d PDU A -1
H69A H 0.8596 0.4346 0.9454 0.103 Uiso 0.33 1 calc PR A -1
H69B H 0.8188 0.4648 0.9422 0.103 Uiso 0.33 1 calc PR A -1
H69C H 0.8524 0.4564 0.9218 0.103 Uiso 0.33 1 calc PR A -1
O1W O 0.6667 0.3333 0.73377(19) 0.169(8) Uani 1 3 d S . .
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'
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'
H H 0.0000 0.0000 '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
O4 Cd1 O19 114.05(12) 7 .
O4 Cd1 O3 112.54(16) 7 8_655
O19 Cd1 O3 83.36(15) . 8_655
O4 Cd1 O9 95.05(15) 7 .
O19 Cd1 O9 148.70(13) . .
O3 Cd1 O9 96.39(14) 8_655 .
O4 Cd1 O10 146.18(14) 7 .
O19 Cd1 O10 92.98(11) . .
O3 Cd1 O10 89.49(13) 8_655 .
O9 Cd1 O10 55.75(12) . .
O4 Cd1 O6 90.95(14) 7 18_554
O19 Cd1 O6 81.90(15) . 18_554
O3 Cd1 O6 155.86(13) 8_655 18_554
O9 Cd1 O6 86.55(13) . 18_554
O10 Cd1 O6 72.35(12) . 18_554
O4 Cd1 C65 120.04(15) 7 .
O19 Cd1 C65 121.42(14) . .
O3 Cd1 C65 95.17(14) 8_655 .
O9 Cd1 C65 27.28(14) . .
O10 Cd1 C65 28.57(13) . .
O6 Cd1 C65 76.59(13) 18_554 .
O5 Cd2 O11 102.09(16) 17_644 11_654
O5 Cd2 O20 99.15(10) 17_644 .
O11 Cd2 O20 136.85(16) 11_654 .
O5 Cd2 O6 153.89(13) 17_644 18_554
O11 Cd2 O6 92.06(16) 11_654 18_554
O20 Cd2 O6 84.60(12) . 18_554
O5 Cd2 O10 82.31(13) 17_644 .
O11 Cd2 O10 92.61(14) 11_654 .
O20 Cd2 O10 127.36(17) . .
O6 Cd2 O10 75.15(12) 18_554 .
O5 Cd2 O12 105.55(16) 17_644 11_654
O11 Cd2 O12 54.58(15) 11_654 11_654
O20 Cd2 O12 83.70(18) . 11_654
O6 Cd2 O12 100.54(16) 18_554 11_654
O10 Cd2 O12 147.05(14) . 11_654
O5 Cd2 C57 106.11(15) 17_644 11_654
O11 Cd2 C57 27.07(16) 11_654 11_654
O20 Cd2 C57 110.51(18) . 11_654
O6 Cd2 C57 96.49(14) 18_554 11_654
O10 Cd2 C57 119.58(15) . 11_654
O12 Cd2 C57 27.53(16) 11_654 11_654
O2 Cd3 O2 120.000(2) 2_655 3_665
O2 Cd3 O2 120.000(5) 2_655 .
O2 Cd3 O2 120.000(4) 3_665 .
O2 Cd3 O21 86.6(5) 2_655 .
O2 Cd3 O21 83.8(4) 3_665 .
O2 Cd3 O21 99.9(3) . .
O2 Cd3 O21 83.8(4) 2_655 3_665
O2 Cd3 O21 99.9(4) 3_665 3_665
O2 Cd3 O21 86.6(5) . 3_665
O21 Cd3 O21 17.1(5) . 3_665
O2 Cd3 O21 99.9(3) 2_655 2_655
O2 Cd3 O21 86.6(5) 3_665 2_655
O2 Cd3 O21 83.8(3) . 2_655
O21 Cd3 O21 17.1(5) . 2_655
O21 Cd3 O21 17.1(5) 3_665 2_655
O2 Cd3 O1 89.48(13) 2_655 3_665
O2 Cd3 O1 53.97(12) 3_665 3_665
O2 Cd3 O1 126.37(12) . 3_665
O21 Cd3 O1 127.6(3) . 3_665
O21 Cd3 O1 144.1(5) 3_665 3_665
O21 Cd3 O1 137.8(5) 2_655 3_665
O2 Cd3 O1 53.97(12) 2_655 2_655
O2 Cd3 O1 126.37(12) 3_665 2_655
O2 Cd3 O1 89.48(13) . 2_655
O21 Cd3 O1 137.8(5) . 2_655
O21 Cd3 O1 127.6(3) 3_665 2_655
O21 Cd3 O1 144.1(5) 2_655 2_655
O1 Cd3 O1 72.40(11) 3_665 2_655
O2 Cd3 O1 126.37(12) 2_655 .
O2 Cd3 O1 89.48(13) 3_665 .
O2 Cd3 O1 53.97(11) . .
O21 Cd3 O1 144.1(5) . .
O21 Cd3 O1 137.8(5) 3_665 .
O21 Cd3 O1 127.6(3) 2_655 .
O1 Cd3 O1 72.40(11) 3_665 .
O1 Cd3 O1 72.40(11) 2_655 .
O2 Cd3 C1 26.63(14) 2_655 2_655
O2 Cd3 C1 126.31(13) 3_665 2_655
O2 Cd3 C1 107.42(14) . 2_655
O21 Cd3 C1 112.6(5) . 2_655
O21 Cd3 C1 106.9(3) 3_665 2_655
O21 Cd3 C1 123.9(4) 2_655 2_655
O1 Cd3 C1 78.67(12) 3_665 2_655
O1 Cd3 C1 27.42(12) 2_655 2_655
O1 Cd3 C1 99.75(12) . 2_655
O2 Cd3 C1 107.42(13) 2_655 3_665
O2 Cd3 C1 26.63(14) 3_665 3_665
O2 Cd3 C1 126.31(13) . 3_665
O21 Cd3 C1 106.9(3) . 3_665
O21 Cd3 C1 123.9(4) 3_665 3_665
O21 Cd3 C1 112.6(5) 2_655 3_665
O1 Cd3 C1 27.42(12) 3_665 3_665
O1 Cd3 C1 99.75(12) 2_655 3_665
O1 Cd3 C1 78.67(12) . 3_665
C1 Cd3 C1 103.84(12) 2_655 3_665
O2 Cd3 C1 126.31(13) 2_655 .
O2 Cd3 C1 107.42(13) 3_665 .
O2 Cd3 C1 26.63(14) . .
O21 Cd3 C1 123.9(4) . .
O21 Cd3 C1 112.6(5) 3_665 .
O21 Cd3 C1 106.9(3) 2_655 .
O1 Cd3 C1 99.75(12) 3_665 .
O1 Cd3 C1 78.67(12) 2_655 .
O1 Cd3 C1 27.42(12) . .
C1 Cd3 C1 103.84(12) 2_655 .
C1 Cd3 C1 103.84(12) 3_665 .
O1 Cd4 O1 79.10(12) 3_665 2_655
O1 Cd4 O1 79.10(12) 3_665 .
O1 Cd4 O1 79.10(12) 2_655 .
O1 Cd4 O7 88.33(10) 3_665 .
O1 Cd4 O7 122.08(11) 2_655 .
O1 Cd4 O7 153.03(11) . .
O1 Cd4 O7 153.03(11) 3_665 3_665
O1 Cd4 O7 88.33(10) 2_655 3_665
O1 Cd4 O7 122.08(11) . 3_665
O7 Cd4 O7 78.22(12) . 3_665
O1 Cd4 O7 122.08(11) 3_665 2_655
O1 Cd4 O7 153.03(11) 2_655 2_655
O1 Cd4 O7 88.33(10) . 2_655
O7 Cd4 O7 78.22(12) . 2_655
O7 Cd4 O7 78.22(12) 3_665 2_655
O1 Cd4 Cd3 47.33(8) 3_665 .
O1 Cd4 Cd3 47.33(8) 2_655 .
O1 Cd4 Cd3 47.33(8) . .
O7 Cd4 Cd3 133.25(8) . .
O7 Cd4 Cd3 133.25(8) 3_665 .
O7 Cd4 Cd3 133.25(8) 2_655 .
O1 Cd4 Cd5 132.67(8) 3_665 .
O1 Cd4 Cd5 132.67(8) 2_655 .
O1 Cd4 Cd5 132.67(8) . .
O7 Cd4 Cd5 46.75(8) . .
O7 Cd4 Cd5 46.75(8) 3_665 .
O7 Cd4 Cd5 46.75(8) 2_655 .
Cd3 Cd4 Cd5 180.0 . .
O1W Cd5 O8 89.02(9) . .
O1W Cd5 O8 89.02(9) . 2_655
O8 Cd5 O8 119.971(7) . 2_655
O1W Cd5 O8 89.02(9) . 3_665
O8 Cd5 O8 119.971(6) . 3_665
O8 Cd5 O8 119.971(6) 2_655 3_665
O1W Cd5 O7 137.05(7) . .
O8 Cd5 O7 55.27(11) . .
O8 Cd5 O7 89.86(12) 2_655 .
O8 Cd5 O7 127.58(12) 3_665 .
O1W Cd5 O7 137.05(7) . 3_665
O8 Cd5 O7 89.86(12) . 3_665
O8 Cd5 O7 127.58(12) 2_655 3_665
O8 Cd5 O7 55.27(11) 3_665 3_665
O7 Cd5 O7 72.32(11) . 3_665
O1W Cd5 O7 137.05(7) . 2_655
O8 Cd5 O7 127.58(12) . 2_655
O8 Cd5 O7 55.27(11) 2_655 2_655
O8 Cd5 O7 89.86(12) 3_665 2_655
O7 Cd5 O7 72.32(11) . 2_655
O7 Cd5 O7 72.32(11) 3_665 2_655
O1W Cd5 C33 114.47(10) . .
O8 Cd5 C33 27.69(13) . .
O8 Cd5 C33 107.44(13) 2_655 .
O8 Cd5 C33 127.38(13) 3_665 .
O7 Cd5 C33 27.64(11) . .
O7 Cd5 C33 78.71(12) 3_665 .
O7 Cd5 C33 99.90(12) 2_655 .
O1W Cd5 C33 114.47(10) . 2_655
O8 Cd5 C33 127.38(13) . 2_655
O8 Cd5 C33 27.69(13) 2_655 2_655
O8 Cd5 C33 107.44(13) 3_665 2_655
O7 Cd5 C33 78.71(12) . 2_655
O7 Cd5 C33 99.90(12) 3_665 2_655
O7 Cd5 C33 27.64(11) 2_655 2_655
C33 Cd5 C33 104.04(11) . 2_655
O1W Cd5 C33 114.47(10) . 3_665
O8 Cd5 C33 107.44(13) . 3_665
O8 Cd5 C33 127.38(13) 2_655 3_665
O8 Cd5 C33 27.69(13) 3_665 3_665
O7 Cd5 C33 99.90(12) . 3_665
O7 Cd5 C33 27.64(11) 3_665 3_665
O7 Cd5 C33 78.71(12) 2_655 3_665
C33 Cd5 C33 104.04(11) . 3_665
C33 Cd5 C33 104.04(11) 2_655 3_665
O1W Cd5 Cd4 180.000(2) . .
O8 Cd5 Cd4 90.98(9) . .
O8 Cd5 Cd4 90.98(9) 2_655 .
O8 Cd5 Cd4 90.98(9) 3_665 .
O7 Cd5 Cd4 42.95(7) . .
O7 Cd5 Cd4 42.95(7) 3_665 .
O7 Cd5 Cd4 42.95(7) 2_655 .
C33 Cd5 Cd4 65.53(10) . .
C33 Cd5 Cd4 65.53(10) 2_655 .
C33 Cd5 Cd4 65.53(10) 3_665 .
C1 O1 Cd4 137.5(3) . .
C1 O1 Cd3 85.7(3) . .
Cd4 O1 Cd3 89.67(10) . .
C1 O2 Cd3 98.7(3) . .
C32 O3 Cd1 128.0(4) . 15_664
C32 O4 Cd1 107.3(4) . 13_444
C66 O5 Cd2 115.5(3) . 11_654
C66 O6 Cd2 128.7(3) . 12_454
C66 O6 Cd1 134.0(3) . 12_454
Cd2 O6 Cd1 97.09(12) 12_454 12_454
C33 O7 Cd4 137.7(3) . .
C33 O7 Cd5 86.1(3) . .
Cd4 O7 Cd5 90.30(10) . .
C33 O8 Cd5 96.6(3) . .
C65 O9 Cd1 92.8(3) . .
C65 O10 Cd2 124.1(3) . .
C65 O10 Cd1 89.5(3) . .
Cd2 O10 Cd1 98.84(13) . .
C57 O11 Cd2 97.3(3) . 17_644
C57 O12 Cd2 87.6(3) . 17_644
C6 O13 C8 116.7(3) . .
C19 O14 C18 116.0(4) . .
C26 O15 C25 116.2(4) . .
C36 O16 C40 116.6(3) . .
C51 O17 C50 115.7(4) . .
C59 O18 C58 116.3(4) . .
O2 C1 O1 121.3(4) . .
O2 C1 C2 121.0(4) . .
O1 C1 C2 117.6(4) . .
O2 C1 Cd3 54.7(2) . .
O1 C1 Cd3 66.8(2) . .
C2 C1 Cd3 174.8(3) . .
C7 C2 C3 119.1(4) . .
C7 C2 C1 119.4(4) . .
C3 C2 C1 121.4(4) . .
C2 C3 C4 119.6(5) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 120.8(5) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 119.8(5) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C7 C6 O13 124.7(4) . .
C7 C6 C5 119.6(5) . .
O13 C6 C5 115.6(4) . .
C6 C7 C2 121.0(4) . .
C6 C7 H7 119.5 . .
C2 C7 H7 119.5 . .
O13 C8 C9 105.9(3) . .
O13 C8 H8A 110.6 . .
C9 C8 H8A 110.6 . .
O13 C8 H8B 110.6 . .
C9 C8 H8B 110.6 . .
H8A C8 H8B 108.7 . .
C10 C9 C14 122.5(4) . .
C10 C9 C8 119.8(4) . .
C14 C9 C8 117.6(4) . .
C9 C10 C11 119.2(4) . .
C9 C10 C16 120.6(4) . .
C11 C10 C16 120.2(4) . .
C12 C11 C10 119.9(4) . .
C12 C11 C25 118.8(4) . .
C10 C11 C25 121.2(4) . .
C13 C12 C11 119.6(4) . .
C13 C12 C17 120.3(4) . .
C11 C12 C17 120.1(4) . .
C12 C13 C14 121.8(4) . .
C12 C13 C18 119.0(4) . .
C14 C13 C18 119.0(4) . .
C13 C14 C9 116.8(4) . .
C13 C14 C15 121.4(4) . .
C9 C14 C15 121.8(4) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C10 C16 H16A 109.5 . .
C10 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C10 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O14 C18 C13 106.2(3) . .
O14 C18 H18A 110.5 . .
C13 C18 H18A 110.5 . .
O14 C18 H18B 110.5 . .
C13 C18 H18B 110.5 . .
H18A C18 H18B 108.7 . .
O14 C19 C24 125.3(4) . .
O14 C19 C20 115.5(4) . .
C24 C19 C20 119.2(4) . .
C21 C20 C19 119.8(5) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C22 121.1(5) . .
C20 C21 H21 119.4 . .
C22 C21 H21 119.4 . .
C21 C22 C23 119.8(5) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C22 C23 C24 119.4(4) . .
C22 C23 C66 121.2(4) . .
C24 C23 C66 119.3(4) . .
C19 C24 C23 120.6(4) . .
C19 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
O15 C25 C11 107.3(4) . .
O15 C25 H25A 110.2 . .
C11 C25 H25A 110.2 . .
O15 C25 H25B 110.2 . .
C11 C25 H25B 110.2 . .
H25A C25 H25B 108.5 . .
C27 C26 O15 124.6(4) . .
C27 C26 C31 120.2(4) . .
O15 C26 C31 115.2(4) . .
C26 C27 C28 119.7(5) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C27 C28 C29 120.8(5) . .
C27 C28 H28 119.6 . .
C29 C28 H28 119.6 . .
C30 C29 C28 119.6(5) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C29 C30 C31 120.8(5) . .
C29 C30 C32 120.3(5) . .
C31 C30 C32 118.8(4) . .
C30 C31 C26 118.7(5) . .
C30 C31 H31 120.6 . .
C26 C31 H31 120.6 . .
O4 C32 O3 123.6(5) . .
O4 C32 C30 117.6(5) . .
O3 C32 C30 118.8(5) . .
O7 C33 O8 121.7(4) . .
O7 C33 C34 118.9(4) . .
O8 C33 C34 119.3(4) . .
O7 C33 Cd5 66.2(2) . .
O8 C33 Cd5 55.7(2) . .
C34 C33 Cd5 174.2(3) . .
C39 C34 C35 122.0(4) . .
C39 C34 C33 121.1(4) . .
C35 C34 C33 117.0(4) . .
C34 C35 C36 118.1(4) . .
C34 C35 H35 120.9 . .
C36 C35 H35 120.9 . .
O16 C36 C37 116.1(4) . .
O16 C36 C35 122.7(4) . .
C37 C36 C35 121.0(4) . .
C36 C37 C38 118.9(5) . .
C36 C37 H37 120.5 . .
C38 C37 H37 120.5 . .
C39 C38 C37 121.4(4) . .
C39 C38 H38 119.3 . .
C37 C38 H38 119.3 . .
C34 C39 C38 118.5(5) . .
C34 C39 H39 120.7 . .
C38 C39 H39 120.7 . .
O16 C40 C41 106.6(3) . .
O16 C40 H40A 110.4 . .
C41 C40 H40A 110.4 . .
O16 C40 H40B 110.4 . .
C41 C40 H40B 110.4 . .
H40A C40 H40B 108.6 . .
C46 C41 C42 119.4(4) . .
C46 C41 C40 121.8(4) . .
C42 C41 C40 118.8(4) . .
C43 C42 C41 119.1(4) . .
C43 C42 C48 122.4(4) . .
C41 C42 C48 118.4(4) . .
C42 C43 C44 120.6(4) . .
C42 C43 C50 119.6(4) . .
C44 C43 C50 119.8(4) . .
C45 C44 C43 119.8(4) . .
C45 C44 C49 120.0(4) . .
C43 C44 C49 120.1(4) . .
C44 C45 C46 120.5(4) . .
C44 C45 C58 120.1(4) . .
C46 C45 C58 119.4(4) . .
C45 C46 C41 120.3(4) . .
C45 C46 C47 121.4(4) . .
C41 C46 C47 118.3(4) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C42 C48 H48A 109.5 . .
C42 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C42 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C44 C49 H49A 109.5 . .
C44 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C44 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O17 C50 C43 106.9(4) . .
O17 C50 H50A 110.3 . .
C43 C50 H50A 110.3 . .
O17 C50 H50B 110.3 . .
C43 C50 H50B 110.3 . .
H50A C50 H50B 108.6 . .
C52 C51 O17 115.2(5) . .
C52 C51 C56 120.0(5) . .
O17 C51 C56 124.8(5) . .
C51 C52 C53 118.7(5) . .
C51 C52 H52 120.6 . .
C53 C52 H52 120.6 . .
C54 C53 C52 120.7(5) . .
C54 C53 C57 120.9(6) . .
C52 C53 C57 118.4(5) . .
C53 C54 C55 120.8(6) . .
C53 C54 H54 119.6 . .
C55 C54 H54 119.6 . .
C54 C55 C56 120.8(7) . .
C54 C55 H55 119.6 . .
C56 C55 H55 119.6 . .
C51 C56 C55 118.1(6) . .
C51 C56 H56 121.0 . .
C55 C56 H56 121.0 . .
O11 C57 O12 120.5(5) . .
O11 C57 C53 118.0(5) . .
O12 C57 C53 121.5(5) . .
O11 C57 Cd2 55.6(3) . 17_644
O12 C57 Cd2 64.9(3) . 17_644
C53 C57 Cd2 173.6(4) . 17_644
O18 C58 C45 106.3(4) . .
O18 C58 H58A 110.5 . .
C45 C58 H58A 110.5 . .
O18 C58 H58B 110.5 . .
C45 C58 H58B 110.5 . .
H58A C58 H58B 108.7 . .
O18 C59 C64 114.6(4) . .
O18 C59 C60 124.5(4) . .
C64 C59 C60 120.8(5) . .
C59 C60 C61 118.5(4) . .
C59 C60 H60 120.7 . .
C61 C60 H60 120.7 . .
C62 C61 C60 119.9(5) . .
C62 C61 C65 121.5(5) . .
C60 C61 C65 118.6(4) . .
C63 C62 C61 120.6(5) . .
C63 C62 H62 119.7 . .
C61 C62 H62 119.7 . .
C62 C63 C64 120.3(6) . .
C62 C63 H63 119.8 . .
C64 C63 H63 119.8 . .
C59 C64 C63 119.8(5) . .
C59 C64 H64 120.1 . .
C63 C64 H64 120.1 . .
O9 C65 O10 121.5(5) . .
O9 C65 C61 119.9(4) . .
O10 C65 C61 118.5(4) . .
O9 C65 Cd1 59.9(3) . .
O10 C65 Cd1 62.0(3) . .
C61 C65 Cd1 171.5(3) . .
O5 C66 O6 123.7(4) . .
O5 C66 C23 117.0(4) . .
O6 C66 C23 119.3(4) . .
Cd1 O19 Cd1 108.80(14) 3_775 .
Cd1 O19 Cd1 108.80(14) 3_775 2_755
Cd1 O19 Cd1 108.80(14) . 2_755
Cd2 O20 Cd2 116.70(9) 3_775 .
Cd2 O20 Cd2 116.70(9) 3_775 2_755
Cd2 O20 Cd2 116.70(9) . 2_755
C67 O21 Cd3 117.3(14) . .
O21 C67 N1 120.5(10) . .
O21 C67 H67 119.8 . .
N1 C67 H67 119.8 . .
C69 N1 C68 120.9(7) . .
C69 N1 C67 119.0(7) . .
C68 N1 C67 120.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.185(4) 7
Cd1 O19 2.236(2) .
Cd1 O3 2.306(4) 8_655
Cd1 O9 2.340(4) .
Cd1 O10 2.383(4) .
Cd1 O6 2.455(3) 18_554
Cd1 C65 2.700(5) .
Cd2 O5 2.236(3) 17_644
Cd2 O11 2.253(4) 11_654
Cd2 O20 2.2751(12) .
Cd2 O6 2.337(3) 18_554
Cd2 O10 2.347(4) .
Cd2 O12 2.452(4) 11_654
Cd2 C57 2.707(5) 11_654
Cd3 O2 2.264(3) 2_655
Cd3 O2 2.264(3) 3_665
Cd3 O2 2.264(3) .
Cd3 O21 2.290(11) .
Cd3 O21 2.290(11) 3_665
Cd3 O21 2.290(11) 2_655
Cd3 O1 2.528(3) 3_665
Cd3 O1 2.528(3) 2_655
Cd3 O1 2.528(3) .
Cd3 C1 2.742(5) 2_655
Cd3 C1 2.742(5) 3_665
Cd3 C1 2.742(5) .
Cd4 O1 2.345(3) 3_665
Cd4 O1 2.345(3) 2_655
Cd4 O1 2.345(3) .
Cd4 O7 2.347(3) .
Cd4 O7 2.347(3) 3_665
Cd4 O7 2.347(3) 2_655
Cd4 Cd5 3.4446(12) .
Cd5 O1W 2.260(12) .
Cd5 O8 2.275(3) .
Cd5 O8 2.275(3) 2_655
Cd5 O8 2.275(3) 3_665
Cd5 O7 2.509(3) .
Cd5 O7 2.509(3) 3_665
Cd5 O7 2.509(3) 2_655
Cd5 C33 2.735(5) .
Cd5 C33 2.735(5) 2_655
Cd5 C33 2.735(5) 3_665
O1 C1 1.266(5) .
O2 C1 1.243(6) .
O3 C32 1.293(7) .
O3 Cd1 2.306(4) 15_664
O4 C32 1.252(7) .
O4 Cd1 2.185(4) 13_444
O5 C66 1.256(6) .
O5 Cd2 2.236(3) 11_654
O6 C66 1.257(6) .
O6 Cd2 2.337(3) 12_454
O6 Cd1 2.455(3) 12_454
O7 C33 1.272(5) .
O8 C33 1.280(6) .
O9 C65 1.239(6) .
O10 C65 1.291(6) .
O11 C57 1.242(7) .
O11 Cd2 2.253(4) 17_644
O12 C57 1.252(7) .
O12 Cd2 2.452(4) 17_644
O13 C6 1.382(6) .
O13 C8 1.463(5) .
O14 C19 1.357(6) .
O14 C18 1.420(5) .
O15 C26 1.377(6) .
O15 C25 1.422(6) .
O16 C36 1.370(6) .
O16 C40 1.451(5) .
O17 C51 1.381(6) .
O17 C50 1.445(5) .
O18 C59 1.380(5) .
O18 C58 1.448(5) .
C1 C2 1.484(6) .
C2 C7 1.386(7) .
C2 C3 1.401(7) .
C3 C4 1.404(7) .
C3 H3 0.9500 .
C4 C5 1.355(8) .
C4 H4 0.9500 .
C5 C6 1.415(7) .
C5 H5 0.9500 .
C6 C7 1.375(6) .
C7 H7 0.9500 .
C8 C9 1.522(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.377(6) .
C9 C14 1.419(6) .
C10 C11 1.407(7) .
C10 C16 1.516(7) .
C11 C12 1.403(7) .
C11 C25 1.517(6) .
C12 C13 1.393(7) .
C12 C17 1.540(7) .
C13 C14 1.405(7) .
C13 C18 1.538(6) .
C14 C15 1.498(7) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C24 1.383(6) .
C19 C20 1.415(7) .
C20 C21 1.377(8) .
C20 H20 0.9500 .
C21 C22 1.387(8) .
C21 H21 0.9500 .
C22 C23 1.397(7) .
C22 H22 0.9500 .
C23 C24 1.407(6) .
C23 C66 1.490(6) .
C24 H24 0.9500 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.370(7) .
C26 C31 1.413(6) .
C27 C28 1.380(7) .
C27 H27 0.9500 .
C28 C29 1.381(8) .
C28 H28 0.9500 .
C29 C30 1.376(7) .
C29 H29 0.9500 .
C30 C31 1.382(7) .
C30 C32 1.499(7) .
C31 H31 0.9500 .
C33 C34 1.499(6) .
C34 C39 1.388(6) .
C34 C35 1.404(6) .
C35 C36 1.406(6) .
C35 H35 0.9500 .
C36 C37 1.394(6) .
C37 C38 1.402(7) .
C37 H37 0.9500 .
C38 C39 1.394(7) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.500(6) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C46 1.407(6) .
C41 C42 1.439(6) .
C42 C43 1.410(7) .
C42 C48 1.509(6) .
C43 C44 1.410(6) .
C43 C50 1.507(6) .
C44 C45 1.401(7) .
C44 C49 1.516(7) .
C45 C46 1.405(7) .
C45 C58 1.503(7) .
C46 C47 1.520(6) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.381(7) .
C51 C56 1.395(8) .
C52 C53 1.420(8) .
C52 H52 0.9500 .
C53 C54 1.337(9) .
C53 C57 1.491(7) .
C54 C55 1.346(10) .
C54 H54 0.9500 .
C55 C56 1.412(10) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 Cd2 2.707(5) 17_644
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C64 1.381(7) .
C59 C60 1.388(7) .
C60 C61 1.410(7) .
C60 H60 0.9500 .
C61 C62 1.385(8) .
C61 C65 1.495(7) .
C62 C63 1.363(9) .
C62 H62 0.9500 .
C63 C64 1.388(8) .
C63 H63 0.9500 .
C64 H64 0.9500 .
O19 Cd1 2.2362(19) 3_775
O19 Cd1 2.2362(19) 2_755
O20 Cd2 2.2751(11) 3_775
O20 Cd2 2.2751(11) 2_755
O21 C67 1.239(10) .
C67 N1 1.483(9) .
C67 H67 0.9500 .
N1 C69 1.458(9) .
N1 C68 1.464(9) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
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 -0.030 0.478 0.005 1494 475 ' '
2 -0.172 0.648 0.172 1492 475 ' '
3 0.112 0.227 0.339 1493 474 ' '
4 -0.024 0.490 0.505 1494 475 ' '
5 -0.170 0.178 0.672 1492 475 ' '
6 0.150 0.843 0.839 1493 474 ' '
7 0.030 0.584 0.375 7 1 ' '
8 0.030 0.446 0.875 7 1 ' '
9 0.083 0.303 0.208 7 1 ' '
10 0.083 0.780 0.708 7 1 ' '
11 0.220 0.917 0.208 7 1 ' '
12 0.220 0.303 0.708 8 1 ' '
13 0.363 0.250 0.042 7 1 ' '
14 0.363 0.113 0.542 7 1 ' '
15 0.416 0.446 0.375 7 1 ' '
16 0.416 0.970 0.875 7 1 ' '
17 0.554 0.970 0.375 7 1 ' '
18 0.554 0.584 0.875 7 1 ' '
19 0.697 0.780 0.208 7 1 ' '
20 0.697 0.917 0.708 7 1 ' '
21 0.750 0.113 0.042 7 1 ' '
22 0.750 0.637 0.542 7 1 ' '
23 0.887 0.637 0.042 7 1 ' '
24 0.887 0.250 0.542 7 1 ' '
