#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/38/7213837.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_7213837
loop_
_publ_author_name
'Gao, Song'
'Fan, Rui-Qing'
'Qiang, Liang-Sheng'
'Wang, Ping'
'Chen, Shuo'
'Wang, Xin-Ming'
'Yang, Yu-Lin'
_publ_section_title
;
 Effects of solvents and temperature on the luminescence properties of
 Cd-isonicotinic acid frameworks based on mono-, bi-, and trinuclear
 cluster units
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1113
_journal_paper_doi               10.1039/c3ce42216j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C33 H23 Cd3 N5.5 O11.5'
_chemical_formula_weight         1017.77
_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                91.92(3)
_cell_angle_beta                 98.10(3)
_cell_angle_gamma                117.88(3)
_cell_formula_units_Z            2
_cell_length_a                   12.048(2)
_cell_length_b                   12.280(3)
_cell_length_c                   19.092(4)
_cell_measurement_reflns_used    9146
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.02
_cell_volume                     2455.9(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9146
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             987
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.525
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9070
_refine_ls_number_restraints     654
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0824P)²+7.9633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                8170
_reflns_number_total             9146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42216j.txt
_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/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2455.9(9)
_cod_original_formula_sum        'C33 H23 Cd3 N5.50 O11.50'
_cod_database_code               7213837
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_assembly
_atom_site_disorder_group
O1W O 0.8866(8) 0.0811(7) 0.4347(4) 0.078(2) Uani 0.50 1 d PU . .
H1WB H 0.9656 0.1121 0.4331 0.116 Uiso 0.50 1 d PR . .
H1WC H 0.8774 0.0951 0.4768 0.116 Uiso 0.50 1 d PR . .
Cd1 Cd 0.76625(2) 0.50709(2) 0.279208(13) 0.02521(6) Uani 1 1 d U . .
Cd2 Cd 0.57876(2) 0.670864(19) 0.200255(11) 0.02094(6) Uani 1 1 d U . .
Cd3 Cd 0.42096(2) 0.325409(19) 0.299186(11) 0.02134(6) Uani 1 1 d U . .
O8 O 0.4308(2) 0.3148(2) 0.18133(12) 0.0358(7) Uani 1 1 d U A .
O6 O 0.6158(2) 0.5139(2) 0.34142(12) 0.0264(6) Uani 1 1 d U A .
O7 O 0.6103(2) 0.4937(2) 0.18108(12) 0.0281(6) Uani 1 1 d U A .
O3 O 0.5228(2) 0.2124(2) 0.31614(14) 0.0361(6) Uani 1 1 d U A .
O5 O 0.6070(3) 0.6882(2) 0.32093(13) 0.0371(7) Uani 1 1 d U A .
O1 O 0.3192(2) 0.4374(2) 0.27918(14) 0.0402(7) Uani 1 1 d U A .
O2 O 0.3652(2) 0.5647(2) 0.19356(14) 0.0377(7) Uani 1 1 d U A .
O10 O 0.7860(3) 0.7917(3) 0.19730(15) 0.0444(8) Uani 1 1 d U A .
N4 N 0.4590(3) 0.3303(3) -0.07613(15) 0.0317(7) Uani 1 1 d U . .
O4 O 0.6700(2) 0.2997(2) 0.24790(16) 0.0405(7) Uani 1 1 d U A .
N5 N 1.2301(3) 1.1356(3) 0.27249(17) 0.0357(8) Uani 1 1 d U . .
N3 N 0.6098(3) 0.6741(3) 0.58267(15) 0.0304(7) Uani 1 1 d U . .
N2 N 0.5699(3) -0.1432(3) 0.21874(18) 0.0403(8) Uani 1 1 d U . .
N1 N -0.0623(3) 0.4962(3) 0.2373(2) 0.0471(9) Uani 1 1 d U . .
O9 O 0.8742(3) 0.7104(2) 0.27574(19) 0.0527(9) Uani 1 1 d U A .
C13 C 0.6132(3) 0.6122(3) 0.36056(17) 0.0267(8) Uani 1 1 d U . .
C14 C 0.6141(3) 0.6377(3) 0.43889(17) 0.0276(8) Uani 1 1 d U A .
C20 C 0.4965(3) 0.3673(3) 0.07200(17) 0.0270(8) Uani 1 1 d U A .
C19 C 0.5124(3) 0.3927(3) 0.15116(17) 0.0251(7) Uani 1 1 d U . .
C1 C 0.2943(3) 0.4998(3) 0.23509(18) 0.0282(8) Uani 1 1 d U . .
C16 C 0.6681(3) 0.5887(3) 0.48934(18) 0.0330(9) Uani 1 1 d U . .
H16A H 0.7046 0.5413 0.4754 0.040 Uiso 1 1 calc R A .
C2 C 0.1697(3) 0.4982(3) 0.2331(2) 0.0323(8) Uani 1 1 d U A .
C18 C 0.5583(4) 0.7209(3) 0.5339(2) 0.0373(9) Uani 1 1 d U A .
H18 H 0.5196 0.7654 0.5490 0.045 Uiso 1 1 calc R . .
C15 C 0.5600(4) 0.7063(3) 0.46236(19) 0.0352(9) Uani 1 1 d U . .
H15 H 0.5251 0.7421 0.4302 0.042 Uiso 1 1 calc R A .
C7 C 0.5925(3) 0.2102(3) 0.2750(2) 0.0328(8) Uani 1 1 d U . .
C21 C 0.5972(3) 0.4238(3) 0.03596(18) 0.0355(10) Uani 1 1 d U . .
H21 H 0.6791 0.4759 0.0609 0.043 Uiso 1 1 calc R A .
C23 C 0.3615(4) 0.2738(4) -0.0409(2) 0.0412(11) Uani 1 1 d U A .
H23 H 0.2801 0.2232 -0.0668 0.049 Uiso 1 1 calc R . .
C25 C 0.8764(3) 0.7946(3) 0.2392(2) 0.0361(9) Uani 1 1 d U . .
C22 C 0.3783(4) 0.2885(4) 0.0325(2) 0.0408(11) Uani 1 1 d U . .
H22 H 0.3095 0.2450 0.0553 0.049 Uiso 1 1 calc R A .
O11 O 0.8573(4) 0.4906(4) 0.3897(2) 0.0658(10) Uani 0.50 1 d PU A 1
N1A N 0.8573(4) 0.4906(4) 0.3897(2) 0.0658(10) Uani 0.50 1 d PU A 2
C26 C 1.0022(3) 0.9134(3) 0.2498(2) 0.0337(9) Uani 1 1 d U A .
C17 C 0.6667(3) 0.6117(3) 0.56033(19) 0.0335(9) Uani 1 1 d U A .
H17 H 0.7069 0.5826 0.5940 0.040 Uiso 1 1 calc R . .
C30 C 1.1038(4) 0.9289(4) 0.3004(2) 0.0419(10) Uani 1 1 d U . .
H30 H 1.0972 0.8655 0.3278 0.050 Uiso 1 1 calc R A .
C24 C 0.5753(3) 0.4024(4) -0.03734(19) 0.0367(9) Uani 1 1 d U A .
H24 H 0.6442 0.4395 -0.0609 0.044 Uiso 1 1 calc R . .
C8 C 0.5839(3) 0.0855(3) 0.2546(2) 0.0361(9) Uani 1 1 d U A .
C27 C 1.1315(4) 1.1180(4) 0.2230(2) 0.0434(11) Uani 1 1 d U A .
H27 H 1.1403 1.1825 0.1962 0.052 Uiso 1 1 calc R . .
C29 C 1.2163(4) 1.0413(4) 0.3098(2) 0.0417(10) Uani 1 1 d U A .
H29 H 1.2850 1.0511 0.3435 0.050 Uiso 1 1 calc R . .
C10 C 0.5080(4) -0.0177(3) 0.2856(2) 0.0410(9) Uani 1 1 d U . .
H10 H 0.4607 -0.0121 0.3187 0.049 Uiso 1 1 calc R A .
C9 C 0.6504(4) 0.0718(4) 0.2044(2) 0.0457(10) Uani 1 1 d U . .
H9 H 0.6999 0.1389 0.1814 0.055 Uiso 1 1 calc R A .
C11 C 0.5038(4) -0.1296(3) 0.2665(2) 0.0428(10) Uani 1 1 d U A .
H11 H 0.4529 -0.1987 0.2877 0.051 Uiso 1 1 calc R . .
C28 C 1.0173(4) 1.0095(4) 0.2097(2) 0.0450(11) Uani 1 1 d U . .
H28 H 0.9514 1.0011 0.1742 0.054 Uiso 1 1 calc R A .
C12 C 0.6421(4) -0.0426(3) 0.1889(2) 0.0450(10) Uani 1 1 d U A .
H12 H 0.6890 -0.0502 0.1561 0.054 Uiso 1 1 calc R . .
C3 C 0.1456(4) 0.5904(4) 0.2080(3) 0.0526(11) Uani 1 1 d U . .
H3 H 0.2070 0.6551 0.1886 0.063 Uiso 1 1 calc R A .
C5 C 0.0301(4) 0.5867(4) 0.2117(3) 0.0525(11) Uani 1 1 d U A .
H5 H 0.0169 0.6510 0.1955 0.063 Uiso 1 1 calc R . .
C4 C 0.0721(4) 0.4025(4) 0.2608(3) 0.0519(11) Uani 1 1 d U . .
H4 H 0.0836 0.3387 0.2793 0.062 Uiso 1 1 calc R A .
C6 C -0.0409(4) 0.4049(4) 0.2601(3) 0.0559(12) Uani 1 1 d U A .
H6 H -0.1065 0.3390 0.2764 0.067 Uiso 1 1 calc R . .
C1A C 0.9759(6) 0.5680(6) 0.4130(3) 0.0763(16) Uani 1 1 d U . .
C3A C 1.0340(6) 0.5483(5) 0.4826(3) 0.0765(17) Uani 1 1 d U . .
O12 O 1.0327(10) 0.6525(9) 0.3846(5) 0.105(3) Uani 0.50 1 d PU A .
C4A C 0.8007(9) 0.3982(9) 0.4208(5) 0.0541(19) Uani 0.50 1 d PU . .
C2A C 0.8566(9) 0.3800(9) 0.4871(5) 0.054(2) Uani 0.50 1 d PU . .
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
H1WB O1W H1WC 109.5 . .
O9 Cd1 O4 162.00(12) . .
O9 Cd1 O11 100.50(14) . .
O4 Cd1 O11 92.29(14) . .
O9 Cd1 O6 95.47(12) . .
O4 Cd1 O6 98.62(10) . .
O11 Cd1 O6 83.11(13) . .
O9 Cd1 N1 86.65(13) . 1_655
O4 Cd1 N1 81.62(11) . 1_655
O11 Cd1 N1 86.00(15) . 1_655
O6 Cd1 N1 169.11(11) . 1_655
O9 Cd1 O7 89.50(11) . .
O4 Cd1 O7 81.94(10) . .
O11 Cd1 O7 161.32(12) . .
O6 Cd1 O7 80.24(9) . .
N1 Cd1 O7 110.50(11) 1_655 .
O10 Cd2 O2 172.66(11) . .
O10 Cd2 O5 94.20(11) . .
O2 Cd2 O5 90.45(10) . .
O10 Cd2 N4 87.20(11) . 2_665
O2 Cd2 N4 87.55(10) . 2_665
O5 Cd2 N4 173.41(12) . 2_665
O10 Cd2 N2 85.97(12) . 1_565
O2 Cd2 N2 89.07(12) . 1_565
O5 Cd2 N2 81.94(12) . 1_565
N4 Cd2 N2 91.74(12) 2_665 1_565
O10 Cd2 O7 88.26(11) . .
O2 Cd2 O7 96.68(10) . .
O5 Cd2 O7 98.48(10) . .
N4 Cd2 O7 88.00(10) 2_665 .
N2 Cd2 O7 174.23(10) 1_565 .
O1 Cd3 O3 178.50(10) . .
O1 Cd3 O8 88.83(11) . .
O3 Cd3 O8 89.67(11) . .
O1 Cd3 N3 88.81(11) . 2_666
O3 Cd3 N3 92.67(11) . 2_666
O8 Cd3 N3 174.68(9) . 2_666
O1 Cd3 N5 92.89(11) . 1_445
O3 Cd3 N5 86.89(11) . 1_445
O8 Cd3 N5 87.14(11) . 1_445
N3 Cd3 N5 88.21(11) 2_666 1_445
O1 Cd3 O6 89.20(9) . .
O3 Cd3 O6 91.19(9) . .
O8 Cd3 O6 99.63(9) . .
N3 Cd3 O6 85.11(9) 2_666 .
N5 Cd3 O6 172.96(10) 1_445 .
C19 O8 Cd3 126.9(2) . .
C13 O6 Cd1 124.3(2) . .
C13 O6 Cd3 120.6(2) . .
Cd1 O6 Cd3 105.64(9) . .
C19 O7 Cd2 116.9(2) . .
C19 O7 Cd1 124.9(2) . .
Cd2 O7 Cd1 107.01(9) . .
C7 O3 Cd3 121.1(3) . .
C13 O5 Cd2 127.5(2) . .
C1 O1 Cd3 143.6(3) . .
C1 O2 Cd2 133.5(2) . .
C25 O10 Cd2 125.5(3) . .
C24 N4 C23 117.5(3) . .
C24 N4 Cd2 121.0(2) . 2_665
C23 N4 Cd2 120.7(2) . 2_665
C7 O4 Cd1 131.9(3) . .
C27 N5 C29 117.4(3) . .
C27 N5 Cd3 123.2(3) . 1_665
C29 N5 Cd3 119.4(2) . 1_665
C18 N3 C17 117.9(3) . .
C18 N3 Cd3 122.1(3) . 2_666
C17 N3 Cd3 119.4(2) . 2_666
C12 N2 C11 117.3(3) . .
C12 N2 Cd2 121.3(3) . 1_545
C11 N2 Cd2 120.9(3) . 1_545
C5 N1 C6 117.2(4) . .
C5 N1 Cd1 125.7(3) . 1_455
C6 N1 Cd1 114.3(3) . 1_455
C25 O9 Cd1 141.7(3) . .
O5 C13 O6 126.2(3) . .
O5 C13 C14 117.0(3) . .
O6 C13 C14 116.8(3) . .
C15 C14 C16 118.2(3) . .
C15 C14 C13 122.0(3) . .
C16 C14 C13 119.7(4) . .
C22 C20 C21 117.7(3) . .
C22 C20 C19 120.2(3) . .
C21 C20 C19 122.0(3) . .
O8 C19 O7 126.3(3) . .
O8 C19 C20 117.3(3) . .
O7 C19 C20 116.4(3) . .
O1 C1 O2 126.4(3) . .
O1 C1 C2 116.2(3) . .
O2 C1 C2 117.4(3) . .
C17 C16 C14 119.0(4) . .
C17 C16 H16A 120.5 . .
C14 C16 H16A 120.5 . .
C3 C2 C4 116.9(4) . .
C3 C2 C1 123.2(3) . .
C4 C2 C1 119.9(4) . .
N3 C18 C15 123.0(4) . .
N3 C18 H18 118.5 . .
C15 C18 H18 118.5 . .
C18 C15 C14 119.2(4) . .
C18 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
O3 C7 O4 127.3(4) . .
O3 C7 C8 117.1(3) . .
O4 C7 C8 115.7(4) . .
C24 C21 C20 119.4(3) . .
C24 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
N4 C23 C22 122.1(3) . .
N4 C23 H23 118.9 . .
C22 C23 H23 118.9 . .
O10 C25 O9 127.0(3) . .
O10 C25 C26 117.0(4) . .
O9 C25 C26 116.0(3) . .
C20 C22 C23 120.1(4) . .
C20 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C4A O11 C1A 120.2(6) . .
C4A O11 Cd1 120.5(5) . .
C1A O11 Cd1 118.3(4) . .
C30 C26 C28 118.5(3) . .
C30 C26 C25 120.7(4) . .
C28 C26 C25 120.8(3) . .
N3 C17 C16 122.6(4) . .
N3 C17 H17 118.7 . .
C16 C17 H17 118.7 . .
C26 C30 C29 118.7(4) . .
C26 C30 H30 120.7 . .
C29 C30 H30 120.7 . .
N4 C24 C21 122.9(3) . .
N4 C24 H24 118.5 . .
C21 C24 H24 118.5 . .
C10 C8 C9 118.4(4) . .
C10 C8 C7 120.3(4) . .
C9 C8 C7 121.2(3) . .
N5 C27 C28 123.5(4) . .
N5 C27 H27 118.2 . .
C28 C27 H27 118.2 . .
N5 C29 C30 123.0(4) . .
N5 C29 H29 118.5 . .
C30 C29 H29 118.5 . .
C8 C10 C11 118.8(4) . .
C8 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
C12 C9 C8 119.1(4) . .
C12 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
N2 C11 C10 123.1(4) . .
N2 C11 H11 118.4 . .
C10 C11 H11 118.4 . .
C27 C28 C26 118.9(4) . .
C27 C28 H28 120.5 . .
C26 C28 H28 120.5 . .
N2 C12 C9 123.2(4) . .
N2 C12 H12 118.4 . .
C9 C12 H12 118.4 . .
C2 C3 C5 120.1(4) . .
C2 C3 H3 120.0 . .
C5 C3 H3 120.0 . .
N1 C5 C3 123.1(5) . .
N1 C5 H5 118.5 . .
C3 C5 H5 118.5 . .
C6 C4 C2 118.8(4) . .
C6 C4 H4 120.6 . .
C2 C4 H4 120.6 . .
N1 C6 C4 123.9(4) . .
N1 C6 H6 118.1 . .
C4 C6 H6 118.1 . .
O12 C1A O11 122.4(7) . .
O12 C1A C3A 120.9(7) . .
O11 C1A C3A 116.6(5) . .
C2A C3A C3A 115.9(8) 2_766 2_766
C2A C3A C1A 123.0(7) 2_766 .
C3A C3A C1A 121.0(7) 2_766 .
O11 C4A C2A 122.5(8) . .
C3A C2A C4A 123.3(9) 2_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W H1WB 0.8500 .
O1W H1WC 0.8500 .
Cd1 O9 2.220(3) .
Cd1 O4 2.265(3) .
Cd1 O11 2.298(4) .
Cd1 O6 2.334(3) .
Cd1 N1 2.376(4) 1_655
Cd1 O7 2.401(2) .
Cd2 O10 2.240(3) .
Cd2 O2 2.257(2) .
Cd2 O5 2.269(2) .
Cd2 N4 2.347(3) 2_665
Cd2 N2 2.353(3) 1_565
Cd2 O7 2.402(3) .
Cd3 O1 2.241(3) .
Cd3 O3 2.246(3) .
Cd3 O8 2.272(2) .
Cd3 N3 2.337(3) 2_666
Cd3 N5 2.357(3) 1_445
Cd3 O6 2.404(2) .
O8 C19 1.237(4) .
O6 C13 1.264(5) .
O7 C19 1.284(4) .
O3 C7 1.236(5) .
O5 C13 1.243(5) .
O1 C1 1.254(5) .
O2 C1 1.261(4) .
O10 C25 1.243(5) .
N4 C24 1.341(4) .
N4 C23 1.344(5) .
N4 Cd2 2.347(3) 2_665
O4 C7 1.250(4) .
N5 C27 1.334(5) .
N5 C29 1.337(5) .
N5 Cd3 2.357(3) 1_665
N3 C18 1.338(5) .
N3 C17 1.339(5) .
N3 Cd3 2.337(3) 2_666
N2 C12 1.337(5) .
N2 C11 1.345(6) .
N2 Cd2 2.353(3) 1_545
N1 C5 1.321(5) .
N1 C6 1.336(7) .
N1 Cd1 2.376(4) 1_455
O9 C25 1.258(5) .
C13 C14 1.515(5) .
C14 C15 1.380(6) .
C14 C16 1.394(5) .
C20 C22 1.376(5) .
C20 C21 1.381(5) .
C20 C19 1.500(4) .
C1 C2 1.487(5) .
C16 C17 1.379(5) .
C16 H16A 0.9300 .
C2 C3 1.379(6) .
C2 C4 1.403(5) .
C18 C15 1.375(5) .
C18 H18 0.9300 .
C15 H15 0.9300 .
C7 C8 1.520(5) .
C21 C24 1.380(5) .
C21 H21 0.9300 .
C23 C22 1.381(5) .
C23 H23 0.9300 .
C25 C26 1.514(4) .
C22 H22 0.9300 .
O11 C4A 1.241(10) .
O11 C1A 1.290(7) .
C26 C30 1.381(6) .
C26 C28 1.383(6) .
C17 H17 0.9300 .
C30 C29 1.393(5) .
C30 H30 0.9300 .
C24 H24 0.9300 .
C8 C10 1.382(5) .
C8 C9 1.387(6) .
C27 C28 1.378(5) .
C27 H27 0.9300 .
C29 H29 0.9300 .
C10 C11 1.387(6) .
C10 H10 0.9300 .
C9 C12 1.380(6) .
C9 H9 0.9300 .
C11 H11 0.9300 .
C28 H28 0.9300 .
C12 H12 0.9300 .
C3 C5 1.382(7) .
C3 H3 0.9300 .
C5 H5 0.9300 .
C4 C6 1.373(7) .
C4 H4 0.9300 .
C6 H6 0.9300 .
C1A O12 1.148(11) .
C1A C3A 1.494(8) .
C3A C2A 1.230(10) 2_766
C3A C3A 1.347(12) 2_766
C4A C2A 1.423(14) .
C2A C3A 1.230(10) 2_766
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
1 -0.010 0.000 0.000 552.5 1.7
2 0.041 0.329 0.409 11.9 0.2
3 -0.041 0.670 0.591 11.9 0.2
4 0.096 0.165 0.575 25.8 -3.4
5 0.108 0.883 0.708 8.6 0.9
6 0.165 0.094 0.458 10.6 -1.7
7 0.500 1.000 0.500 162.6 4.6
8 0.837 0.897 0.532 13.0 -2.4
9 0.908 0.832 0.419 22.9 -2.6
10 0.892 0.117 0.292 8.6 1.2
