#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/91/7209151.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_7209151
loop_
_publ_author_name
'Zhang, Ming-Dao'
'Di, Chang-Miao'
'Qin, Ling'
'Yang, Qing-Xiang'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Chiral 3D/3D hetero-interpenetrating framework with six kinds of helices,
 3D polyrotaxane and 2D network via one-pot reaction
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              227
_journal_paper_doi               10.1039/c2ce26696b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C61 H40 Cd2 N4 O12 S2'
_chemical_formula_sum            'C61 H40 Cd2 N4 O12 S2'
_chemical_formula_weight         1309.89
_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                94.4070(10)
_cell_angle_beta                 93.5910(10)
_cell_angle_gamma                95.0610(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5309(6)
_cell_length_b                   12.9417(6)
_cell_length_c                   18.3940(9)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.083
_cell_measurement_theta_min      2.382
_cell_volume                     2955.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25797
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         12783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0895P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                10857
_reflns_number_total             12783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26696b.txt
_cod_data_source_block           zmd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7209151
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
C1 C 0.5938(3) 0.7294(3) 0.2979(2) 0.0473(9) Uani 1 1 d .
H1 H 0.5829 0.7243 0.2472 0.057 Uiso 1 1 calc R
C2 C 0.5101(3) 0.6998(3) 0.33767(19) 0.0454(8) Uani 1 1 d .
H2 H 0.4443 0.6748 0.3136 0.054 Uiso 1 1 calc R
C3 C 0.5210(2) 0.7060(2) 0.41329(18) 0.0334(6) Uani 1 1 d .
C4 C 0.6215(3) 0.7470(3) 0.44423(19) 0.0430(8) Uani 1 1 d .
H4 H 0.6337 0.7559 0.4948 0.052 Uiso 1 1 calc R
C5 C 0.7013(3) 0.7741(3) 0.40138(19) 0.0394(7) Uani 1 1 d .
H5 H 0.7675 0.8003 0.4242 0.047 Uiso 1 1 calc R
C6 C 0.0812(3) 0.8243(3) 0.93152(19) 0.0395(8) Uani 1 1 d .
H6 H 0.0923 0.8959 0.9429 0.047 Uiso 1 1 calc R
C7 C 0.1065(3) 0.7833(3) 0.86373(19) 0.0419(8) Uani 1 1 d .
H7 H 0.1331 0.8272 0.8300 0.050 Uiso 1 1 calc R
C8 C 0.0922(3) 0.6755(2) 0.84594(17) 0.0320(6) Uani 1 1 d .
C9 C 0.0524(3) 0.6168(3) 0.89848(19) 0.0406(8) Uani 1 1 d .
H9 H 0.0418 0.5448 0.8896 0.049 Uiso 1 1 calc R
C10 C 0.0278(3) 0.6634(3) 0.96460(19) 0.0409(8) Uani 1 1 d .
H10 H 0.0004 0.6209 0.9989 0.049 Uiso 1 1 calc R
C11 C -0.1509(3) 0.0074(3) 0.3756(3) 0.0561(11) Uani 1 1 d .
H11 H -0.2246 -0.0100 0.3752 0.067 Uiso 1 1 calc R
C12 C -0.1058(3) 0.0940(3) 0.4196(2) 0.0557(11) Uani 1 1 d .
H12 H -0.1492 0.1338 0.4472 0.067 Uiso 1 1 calc R
C13 C 0.0041(3) 0.1213(3) 0.42255(19) 0.0381(7) Uani 1 1 d .
C14 C 0.0620(3) 0.0536(3) 0.3826(3) 0.0595(12) Uani 1 1 d .
H14 H 0.1365 0.0645 0.3847 0.071 Uiso 1 1 calc R
C15 C 0.0092(3) -0.0308(3) 0.3390(3) 0.0555(10) Uani 1 1 d .
H15 H 0.0506 -0.0741 0.3124 0.067 Uiso 1 1 calc R
C16 C 0.4333(3) 0.6652(3) 0.45673(18) 0.0343(7) Uani 1 1 d .
C17 C 0.3275(3) 0.6598(3) 0.43085(19) 0.0399(7) Uani 1 1 d .
H17 H 0.3091 0.6903 0.3882 0.048 Uiso 1 1 calc R
C18 C 0.2471(3) 0.6087(3) 0.46806(19) 0.0406(8) Uani 1 1 d .
H18 H 0.1758 0.6047 0.4499 0.049 Uiso 1 1 calc R
C19 C 0.2735(3) 0.5646(2) 0.53118(17) 0.0327(6) Uani 1 1 d .
C20 C 0.3784(3) 0.5741(3) 0.5597(2) 0.0469(9) Uani 1 1 d .
H20 H 0.3957 0.5469 0.6039 0.056 Uiso 1 1 calc R
C21 C 0.4579(3) 0.6239(3) 0.5229(2) 0.0458(9) Uani 1 1 d .
H21 H 0.5286 0.6301 0.5425 0.055 Uiso 1 1 calc R
C22 C 0.1191(3) 0.6312(2) 0.77335(16) 0.0312(6) Uani 1 1 d .
C23 C 0.0911(3) 0.6756(3) 0.71034(19) 0.0469(9) Uani 1 1 d .
H23 H 0.0549 0.7353 0.7134 0.056 Uiso 1 1 calc R
C24 C 0.1152(3) 0.6341(3) 0.64288(19) 0.0460(9) Uani 1 1 d .
H24 H 0.0966 0.6667 0.6012 0.055 Uiso 1 1 calc R
C25 C 0.1666(2) 0.5447(2) 0.63693(16) 0.0316(6) Uani 1 1 d .
C26 C 0.1945(3) 0.4970(2) 0.69900(18) 0.0364(7) Uani 1 1 d .
H26 H 0.2301 0.4369 0.6954 0.044 Uiso 1 1 calc R
C27 C 0.1691(3) 0.5391(3) 0.76709(17) 0.0388(7) Uani 1 1 d .
H27 H 0.1856 0.5055 0.8087 0.047 Uiso 1 1 calc R
C28 C 0.1462(2) 0.4091(2) 0.53255(17) 0.0318(6) Uani 1 1 d .
C29 C 0.1845(3) 0.3669(3) 0.46796(17) 0.0370(7) Uani 1 1 d .
H29 H 0.2413 0.4026 0.4474 0.044 Uiso 1 1 calc R
C30 C 0.1396(3) 0.2743(3) 0.43491(18) 0.0387(7) Uani 1 1 d .
H30 H 0.1663 0.2487 0.3917 0.046 Uiso 1 1 calc R
C31 C 0.0543(3) 0.2158(2) 0.46347(18) 0.0343(7) Uani 1 1 d .
C32 C 0.0182(3) 0.2574(3) 0.52805(19) 0.0384(7) Uani 1 1 d .
H32 H -0.0372 0.2207 0.5494 0.046 Uiso 1 1 calc R
C33 C 0.0628(3) 0.3531(3) 0.56203(18) 0.0368(7) Uani 1 1 d .
H33 H 0.0360 0.3795 0.6050 0.044 Uiso 1 1 calc R
C34 C 0.7697(2) 0.6632(2) 0.10425(16) 0.0298(6) Uani 1 1 d .
C35 C 0.7087(2) 0.5624(2) 0.07041(16) 0.0290(6) Uani 1 1 d .
C36 C 0.7456(3) 0.5072(2) 0.01146(18) 0.0363(7) Uani 1 1 d .
H36 H 0.8068 0.5335 -0.0095 0.044 Uiso 1 1 calc R
C37 C 0.6928(3) 0.4134(3) -0.01664(18) 0.0387(7) Uani 1 1 d .
H37 H 0.7200 0.3753 -0.0551 0.046 Uiso 1 1 calc R
C38 C 0.5991(2) 0.3759(2) 0.01239(17) 0.0321(6) Uani 1 1 d .
C39 C 0.5597(3) 0.4315(3) 0.0707(2) 0.0385(7) Uani 1 1 d .
H39 H 0.4963 0.4069 0.0898 0.046 Uiso 1 1 calc R
C40 C 0.6159(3) 0.5242(2) 0.10030(19) 0.0361(7) Uani 1 1 d .
H40 H 0.5910 0.5608 0.1404 0.043 Uiso 1 1 calc R
C41 C 0.7309(3) -0.0439(2) 0.16339(19) 0.0364(7) Uani 1 1 d .
C42 C 0.6731(3) 0.0242(3) 0.1141(2) 0.0372(7) Uani 1 1 d .
C43 C 0.6825(3) 0.0177(3) 0.0406(2) 0.0470(9) Uani 1 1 d .
H43 H 0.7189 -0.0349 0.0190 0.056 Uiso 1 1 calc R
C44 C 0.6388(3) 0.0881(3) -0.0022(2) 0.0459(8) Uani 1 1 d .
H44 H 0.6477 0.0844 -0.0521 0.055 Uiso 1 1 calc R
C45 C 0.5825(3) 0.1632(2) 0.02879(19) 0.0356(7) Uani 1 1 d .
C46 C 0.5652(4) 0.1657(3) 0.1022(2) 0.0683(14) Uani 1 1 d .
H46 H 0.5213 0.2129 0.1225 0.082 Uiso 1 1 calc R
C47 C 0.6122(4) 0.0992(4) 0.1446(2) 0.0690(14) Uani 1 1 d .
H47 H 0.6037 0.1037 0.1946 0.083 Uiso 1 1 calc R
C48 C 1.0295(3) 0.7247(2) 0.22243(19) 0.0382(7) Uani 1 1 d .
C49 C 1.1151(3) 0.6481(2) 0.23238(17) 0.0322(6) Uani 1 1 d .
C50 C 1.0959(2) 0.5647(2) 0.27457(17) 0.0325(6) Uani 1 1 d .
H50 H 1.0313 0.5561 0.2966 0.039 Uiso 1 1 calc R
C51 C 1.1696(3) 0.4962(2) 0.28396(18) 0.0338(7) Uani 1 1 d .
H51 H 1.1558 0.4404 0.3120 0.041 Uiso 1 1 calc R
C52 C 1.2671(2) 0.5097(2) 0.25111(17) 0.0309(6) Uani 1 1 d .
C53 C 1.2881(3) 0.5912(3) 0.20836(18) 0.0373(7) Uani 1 1 d .
H53 H 1.3527 0.5999 0.1863 0.045 Uiso 1 1 calc R
C54 C 1.2094(3) 0.6607(3) 0.19903(18) 0.0401(7) Uani 1 1 d .
H54 H 1.2215 0.7157 0.1700 0.048 Uiso 1 1 calc R
C55 C 1.1163(3) 0.0548(2) 0.08310(17) 0.0345(7) Uani 1 1 d .
C56 C 1.1828(3) 0.1420(2) 0.12821(17) 0.0334(6) Uani 1 1 d .
C57 C 1.1987(4) 0.1406(3) 0.2034(2) 0.0538(10) Uani 1 1 d .
H57 H 1.1702 0.0836 0.2262 0.065 Uiso 1 1 calc R
C58 C 1.2564(3) 0.2230(3) 0.2449(2) 0.0521(10) Uani 1 1 d .
H58 H 1.2674 0.2215 0.2952 0.063 Uiso 1 1 calc R
C59 C 1.2976(2) 0.3078(2) 0.21062(17) 0.0327(6) Uani 1 1 d .
C60 C 1.2844(3) 0.3090(3) 0.13531(19) 0.0393(7) Uani 1 1 d .
H60 H 1.3132 0.3656 0.1123 0.047 Uiso 1 1 calc R
C61 C 1.2283(3) 0.2256(3) 0.09506(17) 0.0371(7) Uani 1 1 d .
H61 H 1.2207 0.2255 0.0444 0.045 Uiso 1 1 calc R
Cd1 Cd 0.820554(16) 0.818822(15) 0.249684(11) 0.02778(8) Uani 1 1 d .
Cd2 Cd 0.955269(17) 0.851023(15) 0.077403(11) 0.02803(8) Uani 1 1 d .
N1 N 0.6912(2) 0.7656(2) 0.32835(15) 0.0339(6) Uani 1 1 d .
N2 N 0.0407(2) 0.7634(2) 0.98180(15) 0.0381(6) Uani 1 1 d .
N3 N -0.0934(2) -0.0524(2) 0.33349(18) 0.0432(7) Uani 1 1 d .
N4 N 0.1929(2) 0.5042(2) 0.56625(15) 0.0388(6) Uani 1 1 d .
O1 O 0.84282(19) 0.70307(17) 0.06913(13) 0.0402(5) Uani 1 1 d .
O2 O 0.7442(2) 0.69480(18) 0.16618(13) 0.0403(5) Uani 1 1 d .
O3 O 0.6921(2) -0.0641(2) 0.22121(15) 0.0512(7) Uani 1 1 d .
O4 O 0.81870(19) -0.07480(18) 0.14510(14) 0.0419(5) Uani 1 1 d .
O5 O 0.9572(2) 0.7227(2) 0.26599(15) 0.0493(6) Uani 1 1 d .
O6 O 1.0403(2) 0.7821(2) 0.17305(16) 0.057 Uani 1 1 d .
O7 O 1.0750(2) -0.01734(19) 0.11819(14) 0.0511(7) Uani 1 1 d .
O8 O 1.10845(19) 0.05808(17) 0.01521(12) 0.0365(5) Uani 1 1 d .
O9 O 0.41908(19) 0.26095(18) -0.01094(16) 0.0476(6) Uani 1 1 d .
O10 O 0.5593(2) 0.23866(18) -0.09827(13) 0.0489(6) Uani 1 1 d .
O11 O 1.3676(2) 0.3951(2) 0.33760(14) 0.0484(6) Uani 1 1 d .
O12 O 1.45658(19) 0.4533(2) 0.22894(16) 0.0518(7) Uani 1 1 d .
S1 S 1.36113(6) 0.41782(6) 0.26247(5) 0.03507(18) Uani 1 1 d .
S2 S 0.52972(7) 0.25771(6) -0.02467(5) 0.03565(18) Uani 1 1 d .
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'
S S 0.1246 0.1234 '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
N1 C1 C2 123.0(3) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 121.3(3) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C2 C3 C4 115.1(3) . .
C2 C3 C16 121.5(3) . .
C4 C3 C16 123.3(3) . .
C5 C4 C3 120.5(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
N1 C5 C4 124.2(3) . .
N1 C5 H5 117.9 . .
C4 C5 H5 117.9 . .
N2 C6 C7 122.0(3) . .
N2 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C6 C7 C8 119.9(3) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C9 C8 C7 116.2(3) . .
C9 C8 C22 123.7(3) . .
C7 C8 C22 120.1(3) . .
C8 C9 C10 120.6(3) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
N2 C10 C9 123.8(3) . .
N2 C10 H10 118.1 . .
C9 C10 H10 118.1 . .
N3 C11 C12 123.1(4) . .
N3 C11 H11 118.5 . .
C12 C11 H11 118.5 . .
C13 C12 C11 120.2(4) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C14 C13 C12 115.2(3) . .
C14 C13 C31 122.5(3) . .
C12 C13 C31 122.3(3) . .
C13 C14 C15 120.4(3) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
N3 C15 C14 124.0(4) . .
N3 C15 H15 118.0 . .
C14 C15 H15 118.0 . .
C17 C16 C21 118.5(3) . .
C17 C16 C3 121.5(3) . .
C21 C16 C3 119.9(3) . .
C16 C17 C18 120.6(3) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C19 C18 C17 120.0(3) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.1(3) . .
C18 C19 N4 120.3(3) . .
C20 C19 N4 119.6(3) . .
C19 C20 C21 120.0(3) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C16 120.8(3) . .
C20 C21 H21 119.6 . .
C16 C21 H21 119.6 . .
C23 C22 C27 118.0(3) . .
C23 C22 C8 121.6(3) . .
C27 C22 C8 120.3(3) . .
C22 C23 C24 121.8(3) . .
C22 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
C25 C24 C23 120.2(3) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 119.7(3) . .
C24 C25 N4 119.2(3) . .
C26 C25 N4 121.1(3) . .
C25 C26 C27 119.8(3) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C26 C27 C22 120.6(3) . .
C26 C27 H27 119.7 . .
C22 C27 H27 119.7 . .
C33 C28 N4 121.6(3) . .
C33 C28 C29 118.0(3) . .
N4 C28 C29 120.4(3) . .
C30 C29 C28 120.7(3) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
C29 C30 C31 122.6(3) . .
C29 C30 H30 118.7 . .
C31 C30 H30 118.7 . .
C32 C31 C30 116.2(3) . .
C32 C31 C13 123.7(3) . .
C30 C31 C13 119.9(3) . .
C31 C32 C33 121.7(3) . .
C31 C32 H32 119.1 . .
C33 C32 H32 119.1 . .
C28 C33 C32 120.8(3) . .
C28 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
O2 C34 O1 126.9(3) . .
O2 C34 C35 115.9(3) . .
O1 C34 C35 117.1(3) . .
C36 C35 C40 119.5(3) . .
C36 C35 C34 121.0(3) . .
C40 C35 C34 119.5(3) . .
C37 C36 C35 120.7(3) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C36 C37 C38 119.9(3) . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C37 C38 C39 120.1(3) . .
C37 C38 S2 120.1(2) . .
C39 C38 S2 119.8(2) . .
C38 C39 C40 119.4(3) . .
C38 C39 H39 120.3 . .
C40 C39 H39 120.3 . .
C35 C40 C39 120.3(3) . .
C35 C40 H40 119.8 . .
C39 C40 H40 119.8 . .
O3 C41 O4 122.6(3) . .
O3 C41 C42 118.6(3) . .
O4 C41 C42 118.7(3) . .
O3 C41 Cd1 59.62(18) . 1_545
O4 C41 Cd1 63.44(17) . 1_545
C42 C41 Cd1 174.8(2) . 1_545
C43 C42 C47 118.6(3) . .
C43 C42 C41 121.8(3) . .
C47 C42 C41 119.5(3) . .
C42 C43 C44 120.8(3) . .
C42 C43 H43 119.6 . .
C44 C43 H43 119.6 . .
C45 C44 C43 119.7(3) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
C44 C45 C46 120.1(3) . .
C44 C45 S2 120.5(3) . .
C46 C45 S2 119.4(3) . .
C47 C46 C45 119.8(4) . .
C47 C46 H46 120.1 . .
C45 C46 H46 120.1 . .
C46 C47 C42 120.7(4) . .
C46 C47 H47 119.6 . .
C42 C47 H47 119.6 . .
O6 C48 O5 126.8(3) . .
O6 C48 C49 116.5(3) . .
O5 C48 C49 116.7(3) . .
C54 C49 C50 119.9(3) . .
C54 C49 C48 120.3(3) . .
C50 C49 C48 119.8(3) . .
C51 C50 C49 120.9(3) . .
C51 C50 H50 119.5 . .
C49 C50 H50 119.5 . .
C50 C51 C52 119.5(3) . .
C50 C51 H51 120.3 . .
C52 C51 H51 120.3 . .
C53 C52 C51 120.9(3) . .
C53 C52 S1 120.3(2) . .
C51 C52 S1 118.8(2) . .
C52 C53 C54 118.3(3) . .
C52 C53 H53 120.9 . .
C54 C53 H53 120.9 . .
C49 C54 C53 120.5(3) . .
C49 C54 H54 119.8 . .
C53 C54 H54 119.8 . .
O8 C55 O7 125.9(3) . .
O8 C55 C56 118.1(3) . .
O7 C55 C56 115.9(3) . .
C61 C56 C57 119.0(3) . .
C61 C56 C55 120.1(3) . .
C57 C56 C55 120.9(3) . .
C58 C57 C56 120.6(3) . .
C58 C57 H57 119.7 . .
C56 C57 H57 119.7 . .
C57 C58 C59 119.3(3) . .
C57 C58 H58 120.4 . .
C59 C58 H58 120.4 . .
C58 C59 C60 120.5(3) . .
C58 C59 S1 120.2(3) . .
C60 C59 S1 119.2(2) . .
C61 C60 C59 119.2(3) . .
C61 C60 H60 120.4 . .
C59 C60 H60 120.4 . .
C60 C61 C56 121.3(3) . .
C60 C61 H61 119.3 . .
C56 C61 H61 119.3 . .
O5 Cd1 O2 88.76(10) . .
O5 Cd1 N3 89.70(10) . 1_665
O2 Cd1 N3 177.45(10) . 1_665
O5 Cd1 N1 107.15(10) . .
O2 Cd1 N1 88.09(9) . .
N3 Cd1 N1 94.31(10) 1_665 .
O5 Cd1 O3 171.33(10) . 1_565
O2 Cd1 O3 92.80(10) . 1_565
N3 Cd1 O3 88.42(11) 1_665 1_565
N1 Cd1 O3 81.44(9) . 1_565
O5 Cd1 O4 117.90(9) . 1_565
O2 Cd1 O4 82.80(8) . 1_565
N3 Cd1 O4 96.13(10) 1_665 1_565
N1 Cd1 O4 133.66(9) . 1_565
O3 Cd1 O4 53.96(8) 1_565 1_565
O5 Cd1 C41 145.29(11) . 1_565
O2 Cd1 C41 85.68(9) . 1_565
N3 Cd1 C41 94.44(10) 1_665 1_565
N1 Cd1 C41 106.87(10) . 1_565
O3 Cd1 C41 26.70(9) 1_565 1_565
O4 Cd1 C41 27.39(9) 1_565 1_565
O7 Cd2 O1 163.29(9) 1_565 .
O7 Cd2 O6 79.03(9) 1_565 .
O1 Cd2 O6 85.32(9) . .
O7 Cd2 O8 91.75(8) 1_565 2_765
O1 Cd2 O8 103.99(8) . 2_765
O6 Cd2 O8 170.68(9) . 2_765
O7 Cd2 N2 103.62(10) 1_565 1_654
O1 Cd2 N2 84.11(9) . 1_654
O6 Cd2 N2 97.62(11) . 1_654
O8 Cd2 N2 83.11(9) 2_765 1_654
O7 Cd2 O4 91.33(10) 1_565 1_565
O1 Cd2 O4 84.71(8) . 1_565
O6 Cd2 O4 96.84(10) . 1_565
O8 Cd2 O4 84.65(8) 2_765 1_565
N2 Cd2 O4 160.91(9) 1_654 1_565
C5 N1 C1 115.8(3) . .
C5 N1 Cd1 126.9(2) . .
C1 N1 Cd1 117.1(2) . .
C10 N2 C6 117.4(3) . .
C10 N2 Cd2 124.5(2) . 1_456
C6 N2 Cd2 115.7(2) . 1_456
C15 N3 C11 117.0(3) . .
C15 N3 Cd1 122.7(2) . 1_445
C11 N3 Cd1 120.2(2) . 1_445
C28 N4 C25 122.8(3) . .
C28 N4 C19 120.2(2) . .
C25 N4 C19 116.9(2) . .
C34 O1 Cd2 137.8(2) . .
C34 O2 Cd1 132.3(2) . .
C41 O3 Cd1 93.7(2) . 1_545
C41 O4 Cd2 163.2(2) . 1_545
C41 O4 Cd1 89.2(2) . 1_545
Cd2 O4 Cd1 99.96(8) 1_545 1_545
C48 O5 Cd1 119.6(2) . .
C48 O6 Cd2 145.3(2) . .
C55 O7 Cd2 128.4(2) . 1_545
C55 O8 Cd2 144.0(2) . 2_765
O11 S1 O12 119.90(17) . .
O11 S1 C59 107.88(16) . .
O12 S1 C59 109.22(15) . .
O11 S1 C52 108.51(15) . .
O12 S1 C52 107.93(16) . .
C59 S1 C52 101.91(14) . .
O9 S2 O10 119.57(17) . .
O9 S2 C38 107.89(15) . .
O10 S2 C38 107.99(15) . .
O9 S2 C45 107.86(16) . .
O10 S2 C45 108.46(16) . .
C38 S2 C45 103.98(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.341(4) .
C1 C2 1.360(5) .
C1 H1 0.9300 .
C2 C3 1.385(5) .
C2 H2 0.9300 .
C3 C4 1.392(5) .
C3 C16 1.483(4) .
C4 C5 1.350(5) .
C4 H4 0.9300 .
C5 N1 1.337(4) .
C5 H5 0.9300 .
C6 N2 1.354(4) .
C6 C7 1.384(5) .
C6 H6 0.9300 .
C7 C8 1.402(4) .
C7 H7 0.9300 .
C8 C9 1.366(4) .
C8 C22 1.483(4) .
C9 C10 1.380(5) .
C9 H9 0.9300 .
C10 N2 1.302(4) .
C10 H10 0.9300 .
C11 N3 1.339(5) .
C11 C12 1.387(5) .
C11 H11 0.9300 .
C12 C13 1.387(5) .
C12 H12 0.9300 .
C13 C14 1.383(5) .
C13 C31 1.456(4) .
C14 C15 1.394(5) .
C14 H14 0.9300 .
C15 N3 1.286(5) .
C15 H15 0.9300 .
C16 C17 1.374(4) .
C16 C21 1.394(5) .
C17 C18 1.400(5) .
C17 H17 0.9300 .
C18 C19 1.367(5) .
C18 H18 0.9300 .
C19 C20 1.376(5) .
C19 N4 1.437(4) .
C20 C21 1.380(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.372(5) .
C22 C27 1.395(4) .
C23 C24 1.375(5) .
C23 H23 0.9300 .
C24 C25 1.374(5) .
C24 H24 0.9300 .
C25 C26 1.380(4) .
C25 N4 1.433(4) .
C26 C27 1.394(4) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C33 1.382(4) .
C28 N4 1.397(4) .
C28 C29 1.399(4) .
C29 C30 1.360(4) .
C29 H29 0.9300 .
C30 C31 1.408(5) .
C30 H30 0.9300 .
C31 C32 1.385(5) .
C32 C33 1.398(4) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 O2 1.251(4) .
C34 O1 1.251(4) .
C34 C35 1.520(4) .
C35 C36 1.379(4) .
C35 C40 1.386(4) .
C36 C37 1.378(4) .
C36 H36 0.9300 .
C37 C38 1.384(5) .
C37 H37 0.9300 .
C38 C39 1.386(5) .
C38 S2 1.758(3) .
C39 C40 1.392(4) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 O3 1.233(4) .
C41 O4 1.260(4) .
C41 C42 1.507(5) .
C41 Cd1 2.739(3) 1_545
C42 C43 1.362(5) .
C42 C47 1.393(5) .
C43 C44 1.376(5) .
C43 H43 0.9300 .
C44 C45 1.362(5) .
C44 H44 0.9300 .
C45 C46 1.380(5) .
C45 S2 1.774(3) .
C46 C47 1.353(6) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 O6 1.224(4) .
C48 O5 1.247(4) .
C48 C49 1.536(4) .
C49 C54 1.368(5) .
C49 C50 1.389(4) .
C50 C51 1.348(4) .
C50 H50 0.9300 .
C51 C52 1.400(4) .
C51 H51 0.9300 .
C52 C53 1.380(4) .
C52 S1 1.761(3) .
C53 C54 1.403(5) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 O8 1.251(4) .
C55 O7 1.266(4) .
C55 C56 1.504(4) .
C56 C61 1.379(4) .
C56 C57 1.387(5) .
C57 C58 1.384(5) .
C57 H57 0.9300 .
C58 C59 1.384(5) .
C58 H58 0.9300 .
C59 C60 1.386(4) .
C59 S1 1.751(3) .
C60 C61 1.374(4) .
C60 H60 0.9300 .
C61 H61 0.9300 .
Cd1 O5 2.222(2) .
Cd1 O2 2.240(2) .
Cd1 N3 2.323(3) 1_665
Cd1 N1 2.334(3) .
Cd1 O3 2.368(2) 1_565
Cd1 O4 2.450(2) 1_565
Cd1 C41 2.739(3) 1_565
Cd2 O7 2.220(2) 1_565
Cd2 O1 2.264(2) .
Cd2 O6 2.280(2) .
Cd2 O8 2.286(2) 2_765
Cd2 N2 2.380(3) 1_654
Cd2 O4 2.403(2) 1_565
N2 Cd2 2.380(3) 1_456
N3 Cd1 2.323(3) 1_445
O3 Cd1 2.368(2) 1_545
O4 Cd2 2.403(2) 1_545
O4 Cd1 2.450(2) 1_545
O7 Cd2 2.220(2) 1_545
O8 Cd2 2.286(2) 2_765
O9 S2 1.428(3) .
O10 S2 1.435(3) .
O11 S1 1.434(3) .
O12 S1 1.436(3) .
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 0.500 1.000 0.500 525 114 ' '
