#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/81/7218139.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_7218139
loop_
_publ_author_name
'Ren, Hai-Yun'
'Han, Cai-Yun'
'Qu, Mei'
'Zhang, Xian-Ming'
_publ_section_title
;
 Luminescent Group 12 Metal Tetracarboxylate Networks for Probe Metal Ions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA05275G
_journal_year                    2014
_chemical_formula_sum            'C47.5 H32.5 Cd2.5 N1.5 O17.5'
_chemical_formula_weight         1185.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.099(3)
_cell_angle_beta                 96.385(3)
_cell_angle_gamma                98.947(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2195(4)
_cell_length_b                   15.8170(7)
_cell_length_c                   18.0989(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3067.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22875
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.920
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.731
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         12518
_refine_ls_number_restraints     408
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1253P)²+14.2171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                8310
_reflns_number_total             12518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra05275g2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C47.50 H32.50 Cd2.50 N1.50 O17.50'
_cod_database_code               7218139
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_group
Cd1 Cd 0.73090(6) 0.25003(4) 0.63584(4) 0.0317(2) Uani 1 1 d . .
Cd3 Cd 0.64148(6) 0.67881(4) 0.88470(4) 0.0368(2) Uani 1 1 d . .
Cd2 Cd 0.63529(10) 0.49321(8) 0.69717(6) 0.0247(3) Uani 0.50 1 d P 1
O1W O 0.6860(9) 0.4496(6) 0.7941(8) 0.125(5) Uani 1 1 d D 1
H1WA H 0.7388 0.4952 0.8456 0.187 Uiso 1 1 d RD 1
H1WB H 0.7429 0.3993 0.7917 0.187 Uiso 1 1 d RD 1
O1 O 1.5299(7) 0.2104(6) 0.5908(5) 0.067(2) Uani 1 1 d U .
O2 O 1.5441(7) 0.3506(6) 0.6376(5) 0.072(2) Uani 1 1 d U .
O3 O 0.9334(7) 0.1889(5) 0.6387(5) 0.061(2) Uani 1 1 d U .
O4 O 0.7735(7) 0.1349(5) 0.5502(5) 0.060(2) Uani 1 1 d U .
O5 O 0.6770(8) 0.1549(5) 0.7296(4) 0.063(2) Uani 1 1 d U .
O6 O 0.7603(6) 0.2937(4) 0.7647(4) 0.0441(16) Uani 1 1 d U .
O7 O 0.4080(7) 0.2153(4) 1.0178(4) 0.0508(17) Uani 1 1 d U .
O8 O 0.4365(8) 0.1925(5) 1.1326(4) 0.064(2) Uani 1 1 d U .
O9 O 0.8183(9) 0.3348(6) 0.5679(5) 0.078(2) Uani 1 1 d U .
O10 O 0.8114(9) 0.4498(7) 0.6510(5) 0.085(3) Uani 1 1 d U .
O11 O 0.7290(6) 0.6368(5) 0.7736(4) 0.0466(16) Uani 1 1 d U .
O12 O 0.8446(7) 0.7364(5) 0.8691(4) 0.062(2) Uani 1 1 d U .
O13 O 0.4677(8) 0.5307(7) 0.7473(5) 0.080(3) Uani 1 1 d U .
O14 O 0.4638(7) 0.5926(6) 0.8671(5) 0.067(2) Uani 1 1 d U .
O15 O 0.1964(8) 0.3364(6) 0.9551(5) 0.069(2) Uani 1 1 d U .
O16 O 0.2700(7) 0.4221(5) 1.0681(5) 0.0565(19) Uani 1 1 d U .
C1 C 1.3493(9) 0.2682(7) 0.5752(5) 0.0405(19) Uani 1 1 d U .
C2 C 1.2709(8) 0.1873(6) 0.5638(6) 0.040(2) Uani 1 1 d U .
H2 H 1.3024 0.1391 0.5739 0.048 Uiso 1 1 calc R .
C3 C 1.1462(8) 0.1769(6) 0.5375(5) 0.0368(19) Uani 1 1 d U .
C4 C 1.1020(9) 0.2486(7) 0.5224(6) 0.044(2) Uani 1 1 d U .
H4 H 1.0191 0.2434 0.5060 0.053 Uiso 1 1 calc R .
C5 C 1.1794(9) 0.3290(7) 0.5313(6) 0.046(2) Uani 1 1 d U .
H5 H 1.1481 0.3762 0.5189 0.055 Uiso 1 1 calc R .
C6 C 1.3021(9) 0.3396(7) 0.5583(6) 0.045(2) Uani 1 1 d U .
H6 H 1.3528 0.3939 0.5652 0.054 Uiso 1 1 calc R .
C7 C 1.0681(8) 0.0873(7) 0.5218(6) 0.043(2) Uani 1 1 d U .
C8 C 0.9482(9) 0.0696(7) 0.5364(6) 0.045(2) Uani 1 1 d U .
C9 C 0.8851(8) -0.0162(6) 0.5152(6) 0.045(2) Uani 1 1 d U .
H9 H 0.8060 -0.0271 0.5264 0.054 Uiso 1 1 calc R .
C10 C 1.4839(9) 0.2772(8) 0.6036(6) 0.048(2) Uani 1 1 d U .
C11 C 0.8834(10) 0.1370(7) 0.5801(7) 0.050(2) Uani 1 1 d U .
C12 C 0.7175(9) 0.2223(6) 0.7805(5) 0.0395(19) Uani 1 1 d U .
C13 C 0.7126(9) 0.2217(6) 0.8632(5) 0.0355(18) Uani 1 1 d U .
C14 C 0.7805(10) 0.2908(6) 0.9212(5) 0.043(2) Uani 1 1 d U .
H14 H 0.8319 0.3366 0.9094 0.051 Uiso 1 1 calc R .
C15 C 0.7698(10) 0.2898(7) 0.9958(6) 0.047(2) Uani 1 1 d U .
H15 H 0.8129 0.3364 1.0345 0.056 Uiso 1 1 calc R .
C16 C 0.6965(9) 0.2213(6) 1.0148(5) 0.0384(19) Uani 1 1 d U .
H16 H 0.6909 0.2222 1.0658 0.046 Uiso 1 1 calc R .
C17 C 0.6311(8) 0.1512(6) 0.9580(5) 0.0332(17) Uani 1 1 d U .
C18 C 0.6413(9) 0.1522(6) 0.8828(5) 0.0355(18) Uani 1 1 d U .
H18 H 0.5992 0.1051 0.8442 0.043 Uiso 1 1 calc R .
C19 C 0.5594(8) 0.0747(6) 0.9786(5) 0.0321(18) Uani 1 1 d U .
C20 C 0.4771(9) 0.0832(6) 1.0301(5) 0.0351(18) Uani 1 1 d U .
C21 C 0.4191(9) 0.0090(6) 1.0516(5) 0.0354(19) Uani 1 1 d U .
H21 H 0.3649 0.0158 1.0869 0.043 Uiso 1 1 calc R .
C22 C 0.4389(10) 0.1704(6) 1.0628(6) 0.043(2) Uani 1 1 d U .
C23 C 0.8459(10) 0.4135(7) 0.5938(6) 0.048(2) Uani 1 1 d U .
C24 C 0.9250(8) 0.4640(6) 0.5479(5) 0.0342(18) Uani 1 1 d U .
C25 C 1.0070(8) 0.5440(6) 0.5781(5) 0.0330(17) Uani 1 1 d U .
C26 C 1.0793(8) 0.5765(6) 0.5283(5) 0.0341(19) Uani 1 1 d U .
H26 H 1.1343 0.6291 0.5478 0.041 Uiso 1 1 calc R .
C27 C 1.0240(8) 0.5954(7) 0.6581(5) 0.0375(18) Uani 1 1 d U .
C28 C 1.1396(9) 0.6225(7) 0.7011(6) 0.047(2) Uani 1 1 d U .
H28 H 1.2067 0.6066 0.6795 0.057 Uiso 1 1 calc R .
C29 C 1.1573(10) 0.6723(8) 0.7752(6) 0.056(3) Uani 1 1 d U .
H29 H 1.2357 0.6904 0.8025 0.067 Uiso 1 1 calc R .
C30 C 1.0595(10) 0.6951(8) 0.8087(6) 0.052(2) Uani 1 1 d U .
H30 H 1.0716 0.7283 0.8587 0.063 Uiso 1 1 calc R .
C31 C 0.9426(9) 0.6688(7) 0.7680(5) 0.045(2) Uani 1 1 d U .
C32 C 0.9236(9) 0.6210(7) 0.6915(5) 0.041(2) Uani 1 1 d U .
H32 H 0.8458 0.6065 0.6633 0.049 Uiso 1 1 calc R .
C33 C 0.8319(9) 0.6834(7) 0.8059(5) 0.045(2) Uani 1 1 d U .
C34 C 0.4201(10) 0.5419(8) 0.8055(7) 0.052(2) Uani 1 1 d U .
C35 C 0.2932(9) 0.4907(7) 0.8031(6) 0.045(2) Uani 1 1 d U .
C36 C 0.2308(10) 0.4360(8) 0.7357(7) 0.059(3) Uani 1 1 d U .
H36 H 0.2697 0.4260 0.6928 0.071 Uiso 1 1 calc R .
C37 C 0.1118(11) 0.3963(9) 0.7315(7) 0.064(3) Uani 1 1 d U .
H37 H 0.0700 0.3607 0.6855 0.076 Uiso 1 1 calc R .
C38 C 0.0537(10) 0.4086(8) 0.7950(6) 0.057(3) Uani 1 1 d U .
H38 H -0.0279 0.3835 0.7914 0.068 Uiso 1 1 calc R .
C39 C 0.1179(9) 0.4590(7) 0.8646(6) 0.042(2) Uani 1 1 d U .
C40 C 0.2363(8) 0.4999(6) 0.8677(5) 0.039(2) Uani 1 1 d U .
H40 H 0.2790 0.5343 0.9140 0.047 Uiso 1 1 calc R .
C41 C -0.0411(8) 0.5225(6) 0.9336(5) 0.037(2) Uani 1 1 d U .
H41 H -0.0693 0.5373 0.8886 0.044 Uiso 1 1 calc R .
C42 C 0.0567(8) 0.4767(6) 0.9341(5) 0.0353(18) Uani 1 1 d U .
C43 C 0.0968(8) 0.4539(6) 1.0036(6) 0.0391(19) Uani 1 1 d U .
C44 C 0.1957(9) 0.3998(7) 1.0078(7) 0.047(2) Uani 1 1 d U .
N1 N 0.5954(16) 0.6980(12) 0.1038(9) 0.121(5) Uani 1 1 d U .
H1A H 0.5727 0.7408 0.0827 0.145 Uiso 1 1 calc R .
H1B H 0.6686 0.6902 0.0906 0.145 Uiso 1 1 calc R .
C45 C 0.612(2) 0.7313(16) 0.1915(12) 0.144(7) Uani 1 1 d U .
H45A H 0.5823 0.7854 0.2040 0.215 Uiso 1 1 calc R .
H45B H 0.6972 0.7410 0.2119 0.215 Uiso 1 1 calc R .
H45C H 0.5674 0.6881 0.2132 0.215 Uiso 1 1 calc R .
C46 C 0.5075(18) 0.6163(15) 0.0693(12) 0.121(6) Uani 1 1 d U .
H46A H 0.5095 0.6008 0.0153 0.182 Uiso 1 1 calc R .
H46B H 0.4270 0.6249 0.0782 0.182 Uiso 1 1 calc R .
H46C H 0.5287 0.5699 0.0920 0.182 Uiso 1 1 calc R .
O17 O 0.5936(16) 0.5459(13) 0.5862(10) 0.071(4) Uani 0.50 1 d PDU 1
N2 N 0.515(3) 0.6777(19) 0.5994(18) 0.134(7) Uani 0.50 1 d PDU 1
C47 C 0.508(3) 0.587(2) 0.590(2) 0.115(6) Uani 0.50 1 d PDU 1
C48 C 0.430(3) 0.604(2) 0.547(2) 0.122(7) Uani 0.50 1 d PDU 1
H48A H 0.3470 0.5932 0.5576 0.146 Uiso 0.50 1 calc PR 1
H48B H 0.4388 0.5931 0.4936 0.146 Uiso 0.50 1 calc PR 1
C49 C 0.620(4) 0.746(3) 0.636(3) 0.161(12) Uani 0.50 1 d PDU 1
H49A H 0.6086 0.7713 0.6876 0.241 Uiso 0.50 1 calc PR 1
H49B H 0.6287 0.7912 0.6082 0.241 Uiso 0.50 1 calc PR 1
H49C H 0.6928 0.7209 0.6380 0.241 Uiso 0.50 1 calc PR 1
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'
Cd Cd -0.8075 1.2024 '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'
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
O9 Cd1 O1 109.3(4) . 1_455
O9 Cd1 O6 120.0(3) . .
O1 Cd1 O6 110.2(3) 1_455 .
O9 Cd1 O4 86.4(3) . .
O1 Cd1 O4 91.4(3) 1_455 .
O6 Cd1 O4 134.7(3) . .
O9 Cd1 O5 167.4(3) . .
O1 Cd1 O5 83.3(3) 1_455 .
O6 Cd1 O5 53.4(2) . .
O4 Cd1 O5 92.7(3) . .
O9 Cd1 O3 84.2(3) . .
O1 Cd1 O3 141.9(3) 1_455 .
O6 Cd1 O3 91.2(3) . .
O4 Cd1 O3 53.0(2) . .
O5 Cd1 O3 85.3(3) . .
O14 Cd3 O16 90.0(3) . 2_667
O14 Cd3 O7 93.9(3) . 2_667
O16 Cd3 O7 111.7(3) 2_667 2_667
O14 Cd3 O11 106.3(3) . .
O16 Cd3 O11 87.4(3) 2_667 .
O7 Cd3 O11 152.4(3) 2_667 .
O14 Cd3 O12 161.0(3) . .
O16 Cd3 O12 84.2(3) 2_667 .
O7 Cd3 O12 105.0(3) 2_667 .
O11 Cd3 O12 55.5(2) . .
O14 Cd3 O8 95.9(3) . 2_667
O16 Cd3 O8 165.4(3) 2_667 2_667
O7 Cd3 O8 54.6(2) 2_667 2_667
O11 Cd3 O8 103.7(3) . 2_667
O12 Cd3 O8 94.1(3) . 2_667
O14 Cd3 C33 133.7(3) . .
O16 Cd3 C33 82.8(3) 2_667 .
O7 Cd3 C33 131.2(3) 2_667 .
O11 Cd3 C33 28.2(3) . .
O12 Cd3 C33 27.6(3) . .
O8 Cd3 C33 102.4(3) 2_667 .
O14 Cd3 C22 95.8(3) . 2_667
O16 Cd3 C22 138.8(3) 2_667 2_667
O7 Cd3 C22 27.3(3) 2_667 2_667
O11 Cd3 C22 129.1(3) . 2_667
O12 Cd3 C22 100.5(3) . 2_667
O8 Cd3 C22 27.3(3) 2_667 2_667
C33 Cd3 C22 119.2(3) . 2_667
O1W Cd2 O13 89.0(4) . .
O1W Cd2 O2 88.6(3) . 1_455
O13 Cd2 O2 95.6(3) . 1_455
O1W Cd2 O17 175.6(5) . .
O13 Cd2 O17 94.7(5) . .
O2 Cd2 O17 93.3(6) 1_455 .
O1W Cd2 O10 87.6(4) . .
O13 Cd2 O10 176.6(4) . .
O2 Cd2 O10 83.7(3) 1_455 .
O17 Cd2 O10 88.7(5) . .
O1W Cd2 O11 84.9(3) . .
O13 Cd2 O11 81.9(3) . .
O2 Cd2 O11 173.1(3) 1_455 .
O17 Cd2 O11 93.3(5) . .
O10 Cd2 O11 98.4(3) . .
C10 O1 Cd1 107.8(7) . 1_655
C10 O2 Cd2 173.2(9) . 1_655
C11 O3 Cd1 85.2(6) . .
C11 O4 Cd1 98.6(6) . .
C12 O5 Cd1 86.0(6) . .
C12 O6 Cd1 99.4(6) . .
C22 O7 Cd3 92.7(6) . 2_667
C22 O8 Cd3 90.0(6) . 2_667
C23 O9 Cd1 119.8(7) . .
C23 O10 Cd2 141.9(9) . .
C33 O11 Cd3 91.2(5) . .
C33 O11 Cd2 142.4(6) . .
Cd3 O11 Cd2 113.6(3) . .
C33 O12 Cd3 90.1(6) . .
C34 O13 Cd2 144.4(9) . .
C34 O14 Cd3 122.4(8) . .
C44 O16 Cd3 120.9(7) . 2_667
C6 C1 C2 118.9(9) . .
C6 C1 C10 120.8(9) . .
C2 C1 C10 120.3(9) . .
C1 C2 C3 121.6(9) . .
C1 C2 H2 119.2 . .
C3 C2 H2 119.2 . .
C4 C3 C2 118.2(9) . .
C4 C3 C7 122.6(8) . .
C2 C3 C7 119.1(8) . .
C3 C4 C5 121.0(9) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 120.7(10) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C1 119.6(9) . .
C5 C6 H6 120.2 . .
C1 C6 H6 120.2 . .
C9 C7 C8 116.7(9) 2_756 .
C9 C7 C3 117.8(8) 2_756 .
C8 C7 C3 125.3(8) . .
C9 C8 C7 118.8(9) . .
C9 C8 C11 116.3(8) . .
C7 C8 C11 124.7(9) . .
C8 C9 C7 124.4(9) . 2_756
C8 C9 H9 117.8 . .
C7 C9 H9 117.8 2_756 .
O1 C10 O2 122.6(10) . .
O1 C10 C1 117.9(9) . .
O2 C10 C1 119.5(10) . .
O3 C11 O4 123.2(9) . .
O3 C11 C8 121.8(10) . .
O4 C11 C8 115.0(9) . .
O5 C12 O6 121.2(9) . .
O5 C12 C13 120.6(8) . .
O6 C12 C13 118.1(8) . .
C18 C13 C14 119.2(8) . .
C18 C13 C12 120.4(8) . .
C14 C13 C12 120.4(8) . .
C15 C14 C13 118.8(9) . .
C15 C14 H14 120.6 . .
C13 C14 H14 120.6 . .
C14 C15 C16 121.6(9) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C15 C16 C17 120.2(9) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C18 C17 C16 118.3(8) . .
C18 C17 C19 121.4(8) . .
C16 C17 C19 120.2(8) . .
C17 C18 C13 121.8(8) . .
C17 C18 H18 119.1 . .
C13 C18 H18 119.1 . .
C20 C19 C21 118.3(8) . 2_657
C20 C19 C17 123.0(8) . .
C21 C19 C17 118.6(8) 2_657 .
C19 C20 C21 120.3(8) . .
C19 C20 C22 123.2(8) . .
C21 C20 C22 116.4(7) . .
C19 C21 C20 121.4(8) 2_657 .
C19 C21 H21 119.3 2_657 .
C20 C21 H21 119.3 . .
O8 C22 O7 122.6(9) . .
O8 C22 C20 119.1(9) . .
O7 C22 C20 118.2(8) . .
O8 C22 Cd3 62.6(5) . 2_667
O7 C22 Cd3 60.0(5) . 2_667
C20 C22 Cd3 176.6(8) . 2_667
O10 C23 O9 122.5(10) . .
O10 C23 C24 122.3(10) . .
O9 C23 C24 115.2(9) . .
C26 C24 C25 118.3(8) 2_766 .
C26 C24 C23 116.2(9) 2_766 .
C25 C24 C23 125.3(8) . .
C26 C25 C24 116.9(8) . .
C26 C25 C27 117.7(8) . .
C24 C25 C27 125.3(8) . .
C24 C26 C25 124.8(9) 2_766 .
C24 C26 H26 117.6 2_766 .
C25 C26 H26 117.6 . .
C28 C27 C32 118.4(8) . .
C28 C27 C25 120.9(8) . .
C32 C27 C25 120.6(8) . .
C29 C28 C27 121.6(9) . .
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C30 C29 C28 120.2(10) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C29 C30 C31 120.1(9) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C32 120.4(9) . .
C30 C31 C33 121.3(8) . .
C32 C31 C33 118.0(9) . .
C31 C32 C27 119.2(9) . .
C31 C32 H32 120.4 . .
C27 C32 H32 120.4 . .
O12 C33 O11 122.2(9) . .
O12 C33 C31 119.6(9) . .
O11 C33 C31 118.1(8) . .
O12 C33 Cd3 62.3(5) . .
O11 C33 Cd3 60.6(5) . .
C31 C33 Cd3 167.7(8) . .
O13 C34 O14 126.7(11) . .
O13 C34 C35 118.5(11) . .
O14 C34 C35 114.8(9) . .
C36 C35 C40 118.8(10) . .
C36 C35 C34 120.4(9) . .
C40 C35 C34 120.8(9) . .
C37 C36 C35 120.5(10) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C36 C37 C38 120.5(11) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C37 C38 C39 119.7(10) . .
C37 C38 H38 120.2 . .
C39 C38 H38 120.2 . .
C40 C39 C38 119.2(9) . .
C40 C39 C42 119.3(9) . .
C38 C39 C42 121.2(9) . .
C39 C40 C35 121.1(9) . .
C39 C40 H40 119.4 . .
C35 C40 H40 119.4 . .
C43 C41 C42 123.0(9) 2_567 .
C43 C41 H41 118.5 2_567 .
C42 C41 H41 118.5 . .
C41 C42 C43 117.2(8) . .
C41 C42 C39 119.5(9) . .
C43 C42 C39 123.2(8) . .
C41 C43 C42 119.8(8) 2_567 .
C41 C43 C44 119.3(9) 2_567 .
C42 C43 C44 120.8(9) . .
O15 C44 O16 124.5(10) . .
O15 C44 C43 120.0(10) . .
O16 C44 C43 115.4(9) . .
C46 N1 C45 117.6(16) . .
C46 N1 H1A 107.9 . .
C45 N1 H1A 107.9 . .
C46 N1 H1B 107.9 . .
C45 N1 H1B 107.9 . .
H1A N1 H1B 107.2 . .
N1 C45 H45A 109.5 . .
N1 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N1 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N1 C46 H46A 109.5 . .
N1 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N1 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C47 O17 Cd2 111(2) . .
C47 N2 C49 126(4) . .
C47 N2 C48 49.7(19) . .
C49 N2 C48 165(4) . .
C48 C47 O17 138(4) . .
C48 C47 N2 68.0(12) . .
O17 C47 N2 127(4) . .
C47 C48 N2 62.3(11) . .
C47 C48 H48A 117.5 . .
N2 C48 H48A 117.5 . .
C47 C48 H48B 117.5 . .
N2 C48 H48B 117.5 . .
H48A C48 H48B 114.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O9 2.196(8) .
Cd1 O1 2.254(8) 1_455
Cd1 O6 2.260(6) .
Cd1 O4 2.280(7) .
Cd1 O5 2.554(7) .
Cd1 O3 2.603(8) .
Cd3 O14 2.184(8) .
Cd3 O16 2.267(7) 2_667
Cd3 O7 2.345(6) 2_667
Cd3 O11 2.351(6) .
Cd3 O12 2.390(8) .
Cd3 O8 2.401(7) 2_667
Cd3 C33 2.698(9) .
Cd3 C22 2.704(9) 2_667
Cd2 O1W 2.070(15) .
Cd2 O13 2.283(8) .
Cd2 O2 2.305(8) 1_455
Cd2 O17 2.357(14) .
Cd2 O10 2.371(10) .
Cd2 O11 2.407(7) .
O1W H1WA 1.0968 .
O1W H1WB 1.0918 .
O1 C10 1.237(13) .
O1 Cd1 2.254(7) 1_655
O2 C10 1.244(13) .
O2 Cd2 2.305(8) 1_655
O3 C11 1.214(12) .
O4 C11 1.283(13) .
O5 C12 1.240(12) .
O6 C12 1.260(11) .
O7 C22 1.242(12) .
O7 Cd3 2.345(6) 2_667
O8 C22 1.242(11) .
O8 Cd3 2.401(7) 2_667
O9 C23 1.212(13) .
O10 C23 1.209(12) .
O11 C33 1.274(12) .
O12 C33 1.248(11) .
O13 C34 1.226(13) .
O14 C34 1.227(14) .
O15 C44 1.232(13) .
O16 C44 1.246(13) .
O16 Cd3 2.267(7) 2_667
C1 C6 1.393(14) .
C1 C2 1.398(13) .
C1 C10 1.514(14) .
C2 C3 1.400(13) .
C2 H2 0.9300 .
C3 C4 1.371(14) .
C3 C7 1.499(13) .
C4 C5 1.392(14) .
C4 H4 0.9300 .
C5 C6 1.381(14) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C9 1.390(13) 2_756
C7 C8 1.397(13) .
C8 C9 1.383(13) .
C8 C11 1.519(13) .
C9 C7 1.390(13) 2_756
C9 H9 0.9300 .
C12 C13 1.505(12) .
C13 C18 1.388(12) .
C13 C14 1.400(13) .
C14 C15 1.372(13) .
C14 H14 0.9300 .
C15 C16 1.383(14) .
C15 H15 0.9300 .
C16 C17 1.389(13) .
C16 H16 0.9300 .
C17 C18 1.382(12) .
C17 C19 1.484(12) .
C18 H18 0.9300 .
C19 C20 1.384(12) .
C19 C21 1.391(12) 2_657
C20 C21 1.401(12) .
C20 C22 1.529(12) .
C21 C19 1.391(12) 2_657
C21 H21 0.9300 .
C22 Cd3 2.704(9) 2_667
C23 C24 1.529(12) .
C24 C26 1.386(12) 2_766
C24 C25 1.408(13) .
C25 C26 1.401(11) .
C25 C27 1.479(12) .
C26 C24 1.386(12) 2_766
C26 H26 0.9300 .
C27 C28 1.391(13) .
C27 C32 1.410(12) .
C28 C29 1.381(14) .
C28 H28 0.9300 .
C29 C30 1.371(15) .
C29 H29 0.9300 .
C30 C31 1.387(15) .
C30 H30 0.9300 .
C31 C32 1.407(13) .
C31 C33 1.509(13) .
C32 H32 0.9300 .
C34 C35 1.516(15) .
C35 C36 1.381(15) .
C35 C40 1.386(13) .
C36 C37 1.371(16) .
C36 H36 0.9300 .
C37 C38 1.376(15) .
C37 H37 0.9300 .
C38 C39 1.393(14) .
C38 H38 0.9300 .
C39 C40 1.374(13) .
C39 C42 1.496(13) .
C40 H40 0.9300 .
C41 C43 1.368(13) 2_567
C41 C42 1.405(13) .
C41 H41 0.9300 .
C42 C43 1.424(13) .
C43 C41 1.368(13) 2_567
C43 C44 1.508(13) .
N1 C46 1.47(2) .
N1 C45 1.54(2) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
O17 C47 1.239(10) .
N2 C47 1.398(10) .
N2 C49 1.461(11) .
N2 C48 1.464(11) .
C47 C48 1.20(4) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
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 -0.017 0.000 -0.001 973 180 ' '
