#------------------------------------------------------------------------------
#$Date: 2017-06-16 04:47:34 +0300 (Fri, 16 Jun 2017) $
#$Revision: 197872 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/84/7228494.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_7228494
loop_
_publ_author_name
'Shen, Fang-Fang'
'Zhao, Jiang-Lin'
'Chen, Kai'
'Xu, Jing'
'Wang, Yuan'
'Hua, Zi-Yi'
'Wu, Lu'
'Chen, Mindong'
'Zhang, Yun-Qian'
'Tao, Zhu'
_publ_section_title
;
 Coordination and supramolecular assemblies of Mono-hydroxylated
 octamethylcucurbit[6]uril with alkali and alkaline earth metal ions in
 the presence of polychloride cadmium anions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00751E
_journal_year                    2017
_chemical_formula_sum            'C88 H198 Cd3 Cl14 N48 O73 Sr4'
_chemical_formula_weight         4280.92
_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
_audit_update_record
;
2016-12-27 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                94.195(4)
_cell_angle_beta                 111.638(3)
_cell_angle_gamma                110.716(3)
_cell_formula_units_Z            1
_cell_length_a                   15.5487(16)
_cell_length_b                   15.7451(17)
_cell_length_c                   20.742(2)
_cell_measurement_temperature    223(2)
_cell_volume                     4292.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33961
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.917
_exptl_absorpt_correction_T_max  0.7751
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         5.906
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         16810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2812
_refine_ls_wR_factor_ref         0.3006
_reflns_number_gt                11748
_reflns_number_total             16810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00751e2.cif
_cod_data_source_block           complex4
_cod_original_cell_volume        4292.1(8)
_cod_database_code               7228494
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
Cl9 Cl 0.5941(4) -0.0444(4) 0.5763(3) 0.0939(17) Uani 0.70 1 d P .
Cl10 Cl 0.6531(13) -0.1186(12) 0.5497(9) 0.157(9) Uani 0.30 1 d P .
O13 O 0.0805(17) 0.569(2) 0.6859(14) 0.128(9) Uani 0.50 1 d P .
O14 O 0.370(2) -0.042(3) 0.8569(19) 0.135(19) Uani 0.30 1 d P .
O15 O 0.471(4) 0.041(3) 0.767(2) 0.091(17) Uani 0.20 1 d P .
Cd1 Cd -0.17976(4) 0.59313(4) 0.67706(3) 0.0383(2) Uani 1 1 d . .
Cd4 Cd 0.54164(9) -0.12232(7) 0.76527(6) 0.0335(3) Uani 0.50 1 d P .
Cl1 Cl -0.21866(14) 0.47072(12) 0.74215(11) 0.0315(4) Uani 1 1 d . .
Cl2 Cl -0.32640(16) 0.62801(16) 0.61720(12) 0.0439(5) Uani 1 1 d . .
Cl3 Cl -0.12239(17) 0.5408(2) 0.59267(12) 0.0523(6) Uani 1 1 d . .
Cl4 Cl -0.0429(3) 0.7382(2) 0.7651(2) 0.0965(12) Uani 1 1 d . .
Cl5 Cl 0.6148(2) 0.0202(2) 0.72421(19) 0.0244(7) Uani 0.50 1 d P .
Cl6 Cl 0.3599(4) -0.1614(3) 0.7338(2) 0.0466(11) Uani 0.50 1 d P .
Cl7 Cl 0.5571(3) -0.2583(3) 0.7164(3) 0.0554(14) Uani 0.50 1 d P .
Cl8 Cl 0.6395(6) -0.0826(3) 0.8976(3) 0.083(2) Uani 0.50 1 d P .
O1W O 0.0367(4) 0.0921(4) 0.4373(3) 0.0406(14) Uani 1 1 d . .
O2W O -0.1656(4) 0.0423(4) 0.5329(3) 0.0370(13) Uani 1 1 d . .
O3W O 0.0618(4) 0.1176(4) 0.5910(3) 0.0427(15) Uani 1 1 d . .
O4W O 0.6868(4) 0.4391(4) 0.9712(3) 0.0470(16) Uani 1 1 d . .
O5W O -0.0676(4) 0.2659(4) 0.3904(3) 0.0495(16) Uani 1 1 d . .
O6W O 0.3480(5) 0.3978(5) 1.0889(4) 0.0578(18) Uani 1 1 d . .
O7W O -0.2433(5) 0.1679(5) 0.4317(4) 0.0578(19) Uani 1 1 d . .
O8W O 0.5242(8) 0.4144(8) 1.0263(7) 0.115(4) Uani 1 1 d . .
Sr1 Sr -0.06756(5) 0.16113(4) 0.48081(4) 0.0248(2) Uani 1 1 d . .
Sr2 Sr 0.33846(8) 0.42878(7) 0.96597(6) 0.0236(4) Uani 0.597(2) 1 d P 1
Sr3 Sr 0.50868(14) 0.44421(12) 0.90199(10) 0.0293(6) Uani 0.403(2) 1 d P 2
C1 C -0.0278(5) 0.3389(4) 0.6264(4) 0.0191(14) Uani 1 1 d . .
C2 C 0.0044(5) 0.4406(5) 0.7278(4) 0.0199(14) Uani 1 1 d . .
H2 H -0.0437 0.4693 0.7253 0.024 Uiso 1 1 calc R .
C3 C 0.0765(5) 0.4900(5) 0.6957(4) 0.0228(15) Uani 1 1 d . .
C4 C 0.1710(5) 0.4882(4) 0.8119(4) 0.0210(14) Uani 1 1 d . .
C5 C 0.0730(5) 0.4461(5) 0.5739(4) 0.0209(14) Uani 1 1 d . .
H5A H 0.0753 0.5081 0.5689 0.025 Uiso 1 1 calc R .
H5B H 0.0210 0.4012 0.5291 0.025 Uiso 1 1 calc R .
C6 C 0.2704(5) 0.5689(5) 0.7497(4) 0.0256(16) Uani 1 1 d . .
H6A H 0.3238 0.5913 0.7986 0.031 Uiso 1 1 calc R .
H6B H 0.2605 0.6231 0.7335 0.031 Uiso 1 1 calc R .
C7 C 0.1776(5) 0.3676(4) 0.5577(3) 0.0175(13) Uani 1 1 d . .
C8 C 0.2692(5) 0.5234(4) 0.6263(4) 0.0220(14) Uani 1 1 d . .
C9 C 0.3428(5) 0.4881(4) 0.6084(4) 0.0199(14) Uani 1 1 d . .
C10 C 0.3944(5) 0.5200(5) 0.7328(4) 0.0240(15) Uani 1 1 d . .
C11 C 0.3070(5) 0.3271(4) 0.5400(3) 0.0197(14) Uani 1 1 d . .
H11A H 0.2452 0.2771 0.5033 0.024 Uiso 1 1 calc R .
H11B H 0.3471 0.3618 0.5162 0.024 Uiso 1 1 calc R .
C12 C 0.5157(5) 0.4935(4) 0.6926(4) 0.0205(14) Uani 1 1 d . .
H12A H 0.5670 0.5344 0.7391 0.025 Uiso 1 1 calc R .
H12B H 0.5382 0.5166 0.6564 0.025 Uiso 1 1 calc R .
C13 C 0.3218(5) 0.1932(4) 0.5886(4) 0.0185(14) Uani 1 1 d . .
C14 C 0.4745(4) 0.3270(4) 0.6273(3) 0.0168(13) Uani 1 1 d . .
C15 C 0.4971(4) 0.2446(4) 0.6602(3) 0.0162(13) Uani 1 1 d . .
C16 C 0.5442(5) 0.3710(4) 0.7527(4) 0.0197(14) Uani 1 1 d . .
C17 C 0.3735(5) 0.0724(4) 0.6368(3) 0.0177(13) Uani 1 1 d . .
H17A H 0.4330 0.0596 0.6432 0.021 Uiso 1 1 calc R .
H17B H 0.3170 0.0299 0.5926 0.021 Uiso 1 1 calc R .
C18 C 0.5612(5) 0.2327(5) 0.7923(4) 0.0228(15) Uani 1 1 d . .
H18A H 0.5929 0.1943 0.7796 0.027 Uiso 1 1 calc R .
H18B H 0.6113 0.2782 0.8373 0.027 Uiso 1 1 calc R .
C19 C 0.2498(4) 0.0021(4) 0.6889(3) 0.0164(13) Uani 1 1 d . .
C20 C 0.4208(5) 0.0742(5) 0.7689(3) 0.0159(13) Uani 1 1 d . .
C21 C 0.3568(5) 0.0376(5) 0.8109(4) 0.0215(14) Uani 1 1 d . .
C22 C 0.4515(5) 0.1973(5) 0.8574(3) 0.0204(14) Uani 1 1 d . .
C23 C 0.1686(5) -0.0719(4) 0.7644(4) 0.0231(15) Uani 1 1 d . .
H23A H 0.1154 -0.1104 0.7176 0.028 Uiso 1 1 calc R .
H23B H 0.1919 -0.1134 0.7922 0.028 Uiso 1 1 calc R .
C24 C 0.3544(5) 0.1160(5) 0.9218(4) 0.0233(15) Uani 1 1 d . .
H24A H 0.3706 0.0676 0.9442 0.028 Uiso 1 1 calc R .
H24B H 0.3975 0.1760 0.9567 0.028 Uiso 1 1 calc R .
C25 C 0.0347(5) -0.0239(5) 0.7645(4) 0.0255(16) Uani 1 1 d . .
C26 C 0.1661(5) 0.0042(5) 0.8785(4) 0.0217(14) Uani 1 1 d . .
C27 C 0.0769(5) 0.0231(5) 0.8852(4) 0.0230(14) Uani 1 1 d . .
C28 C 0.2264(5) 0.1629(5) 0.9341(4) 0.0235(15) Uani 1 1 d . .
C29 C -0.0909(5) 0.0147(5) 0.7907(4) 0.0294(17) Uani 1 1 d . .
H29A H -0.1356 -0.0239 0.7422 0.035 Uiso 1 1 calc R .
H29B H -0.1213 -0.0119 0.8223 0.035 Uiso 1 1 calc R .
C30 C 0.0860(5) 0.1719(5) 0.9553(4) 0.0227(14) Uani 1 1 d . .
H30A H 0.1406 0.2197 0.9977 0.027 Uiso 1 1 calc R .
H30B H 0.0388 0.1283 0.9707 0.027 Uiso 1 1 calc R .
C31 C -0.1073(5) 0.1405(5) 0.7310(4) 0.0276(16) Uani 1 1 d . .
C32 C -0.0733(5) 0.1728(5) 0.8536(4) 0.0233(15) Uani 1 1 d . .
C33 C -0.0885(5) 0.2564(5) 0.8197(4) 0.0210(14) Uani 1 1 d . .
C34 C 0.0774(5) 0.3121(5) 0.9121(4) 0.0209(14) Uani 1 1 d . .
C35 C -0.1332(5) 0.2748(5) 0.6900(4) 0.0231(15) Uani 1 1 d . .
H35A H -0.1750 0.3044 0.6986 0.028 Uiso 1 1 calc R .
H35B H -0.1749 0.2281 0.6445 0.028 Uiso 1 1 calc R .
C36 C 0.0351(5) 0.4296(4) 0.8557(4) 0.0212(14) Uani 1 1 d . .
H36A H 0.0886 0.4708 0.9014 0.025 Uiso 1 1 calc R .
H36B H -0.0237 0.4450 0.8454 0.025 Uiso 1 1 calc R .
C37 C 0.2712(7) 0.6158(5) 0.6094(5) 0.038(2) Uani 1 1 d . .
H37A H 0.3378 0.6650 0.6385 0.057 Uiso 1 1 calc R .
H37B H 0.2206 0.6291 0.6196 0.057 Uiso 1 1 calc R .
H37C H 0.2564 0.6124 0.5594 0.057 Uiso 1 1 calc R .
C38 C 0.3850(6) 0.5390(5) 0.5591(4) 0.0279(16) Uani 1 1 d . .
H38A H 0.3295 0.5273 0.5132 0.042 Uiso 1 1 calc R .
H38B H 0.4324 0.5163 0.5527 0.042 Uiso 1 1 calc R .
H38C H 0.4196 0.6056 0.5803 0.042 Uiso 1 1 calc R .
C39 C 0.5276(5) 0.3623(5) 0.5797(4) 0.0243(15) Uani 1 1 d . .
H39A H 0.6005 0.3893 0.6079 0.037 Uiso 1 1 calc R .
H39B H 0.5072 0.4093 0.5594 0.037 Uiso 1 1 calc R .
H39C H 0.5090 0.3106 0.5417 0.037 Uiso 1 1 calc R .
C40 C 0.5713(5) 0.2188(5) 0.6434(4) 0.0253(15) Uani 1 1 d . .
H40A H 0.5442 0.1950 0.5923 0.038 Uiso 1 1 calc R .
H40B H 0.5834 0.1712 0.6678 0.038 Uiso 1 1 calc R .
H40C H 0.6347 0.2736 0.6591 0.038 Uiso 1 1 calc R .
C41 C 0.1948(6) -0.0670(6) 0.9156(5) 0.0366(19) Uani 1 1 d . .
H41A H 0.1370 -0.1271 0.8964 0.055 Uiso 1 1 calc R .
H41B H 0.2150 -0.0474 0.9663 0.055 Uiso 1 1 calc R .
H41C H 0.2508 -0.0723 0.9079 0.055 Uiso 1 1 calc R .
C42 C 0.0256(7) -0.0401(6) 0.9241(5) 0.0387(19) Uani 1 1 d . .
H42A H -0.0076 -0.1042 0.8965 0.058 Uiso 1 1 calc R .
H42B H -0.0244 -0.0211 0.9301 0.058 Uiso 1 1 calc R .
H42C H 0.0761 -0.0355 0.9705 0.058 Uiso 1 1 calc R .
C43 C -0.1436(5) 0.1278(6) 0.8866(5) 0.0343(18) Uani 1 1 d . .
H43A H -0.1316 0.1730 0.9269 0.051 Uiso 1 1 calc R .
H43B H -0.1314 0.0752 0.9029 0.051 Uiso 1 1 calc R .
H43C H -0.2133 0.1062 0.8516 0.051 Uiso 1 1 calc R .
C44 C -0.1768(6) 0.2749(6) 0.8238(5) 0.0345(18) Uani 1 1 d . .
H44A H -0.1631 0.2937 0.8733 0.052 Uiso 1 1 calc R .
H44B H -0.2388 0.2184 0.8006 0.052 Uiso 1 1 calc R .
H44C H -0.1843 0.3243 0.7999 0.052 Uiso 1 1 calc R .
N1 N -0.0474(4) 0.3453(4) 0.6843(3) 0.0247(13) Uani 1 1 d . .
N2 N 0.0441(4) 0.4229(4) 0.6307(3) 0.0221(12) Uani 1 1 d . .
N3 N 0.0709(4) 0.4496(4) 0.8003(3) 0.0213(12) Uani 1 1 d . .
N4 N 0.1771(4) 0.5049(4) 0.7501(3) 0.0206(12) Uani 1 1 d . .
N5 N 0.1707(4) 0.4458(4) 0.5849(3) 0.0183(11) Uani 1 1 d . .
N6 N 0.2785(4) 0.3900(4) 0.5745(3) 0.0189(12) Uani 1 1 d . .
N7 N 0.3036(4) 0.5269(4) 0.7040(3) 0.0230(13) Uani 1 1 d . .
N8 N 0.4205(4) 0.5010(4) 0.6793(3) 0.0193(12) Uani 1 1 d . .
N9 N 0.3648(4) 0.2857(4) 0.5888(3) 0.0180(11) Uani 1 1 d . .
N10 N 0.3951(4) 0.1677(4) 0.6302(3) 0.0183(11) Uani 1 1 d . .
N11 N 0.5112(4) 0.3987(4) 0.6917(3) 0.0201(12) Uani 1 1 d . .
N12 N 0.5354(4) 0.2826(4) 0.7371(3) 0.0207(12) Uani 1 1 d . .
N13 N 0.3472(4) 0.0537(4) 0.6969(3) 0.0178(11) Uani 1 1 d . .
N14 N 0.2527(4) -0.0056(4) 0.7546(3) 0.0208(12) Uani 1 1 d . .
N15 N 0.4754(4) 0.1736(4) 0.8031(3) 0.0200(12) Uani 1 1 d . .
N16 N 0.3782(4) 0.1192(4) 0.8598(3) 0.0178(11) Uani 1 1 d . .
N17 N 0.1255(4) -0.0282(4) 0.8001(3) 0.0232(13) Uani 1 1 d . .
N18 N 0.0069(4) 0.0092(4) 0.8120(3) 0.0223(12) Uani 1 1 d . .
N19 N 0.2498(4) 0.0968(4) 0.9044(3) 0.0228(12) Uani 1 1 d . .
N20 N 0.1289(4) 0.1220(4) 0.9249(3) 0.0236(13) Uani 1 1 d . .
N21 N -0.0870(4) 0.1067(4) 0.7921(3) 0.0254(13) Uani 1 1 d . .
N22 N -0.1038(4) 0.2279(4) 0.7464(3) 0.0257(13) Uani 1 1 d . .
N23 N 0.0322(4) 0.2168(4) 0.9059(3) 0.0191(12) Uani 1 1 d . .
N24 N 0.0067(4) 0.3346(4) 0.8630(3) 0.0220(12) Uani 1 1 d . .
O1 O -0.0687(4) 0.2693(4) 0.5758(3) 0.0315(12) Uani 1 1 d . .
O2 O 0.1082(3) 0.2935(3) 0.5242(3) 0.0262(11) Uani 1 1 d . .
O3 O 0.2310(3) 0.1407(3) 0.5560(2) 0.0208(10) Uani 1 1 d . .
O4 O 0.1734(3) -0.0309(3) 0.6319(2) 0.0215(10) Uani 1 1 d . .
O5 O -0.0152(4) -0.0485(4) 0.6987(3) 0.0323(12) Uani 1 1 d . .
O6 O -0.1240(4) 0.0976(4) 0.6727(3) 0.0408(14) Uani 1 1 d . .
O7 O 0.2436(3) 0.5039(4) 0.8699(3) 0.0308(12) Uani 1 1 d . .
O8 O 0.4453(4) 0.5311(4) 0.7965(3) 0.0350(13) Uani 1 1 d . .
O9 O 0.5807(4) 0.4190(3) 0.8139(2) 0.0249(11) Uani 1 1 d . .
O10 O 0.4896(3) 0.2741(3) 0.8974(3) 0.0265(11) Uani 1 1 d . .
O11 O 0.2856(4) 0.2442(3) 0.9639(3) 0.0328(13) Uani 1 1 d . .
O12 O 0.1610(3) 0.3643(3) 0.9537(3) 0.0238(11) 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'
Sr Sr -1.5307 3.2498 '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'
Cl Cl 0.1484 0.1585 '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
Cl2 Cd1 Cl3 111.82(8) . .
Cl2 Cd1 Cl1 111.14(7) . .
Cl3 Cd1 Cl1 108.19(8) . .
Cl2 Cd1 Cl4 107.24(12) . .
Cl3 Cd1 Cl4 110.24(12) . .
Cl1 Cd1 Cl4 108.16(11) . .
Cl7 Cd4 Cl6 108.75(13) . .
Cl7 Cd4 Cl8 107.8(2) . .
Cl6 Cd4 Cl8 110.3(2) . .
Cl7 Cd4 Cl5 113.95(17) . .
Cl6 Cd4 Cl5 109.74(13) . .
Cl8 Cd4 Cl5 106.27(15) . .
Sr2 O4W Sr3 66.22(15) 2_667 .
Sr2 O6W Sr3 66.52(19) . 2_667
Sr2 O8W Sr3 67.2(2) 2_667 .
Sr2 O8W Sr2 106.8(3) 2_667 .
Sr3 O8W Sr2 76.0(3) . .
Sr2 O8W Sr3 74.6(3) 2_667 2_667
Sr3 O8W Sr3 108.5(3) . 2_667
Sr2 O8W Sr3 60.5(2) . 2_667
O1 Sr1 O4 146.33(15) . 2_556
O1 Sr1 O2W 79.88(17) . .
O4 Sr1 O2W 82.82(16) 2_556 .
O1 Sr1 O2 78.79(15) . .
O4 Sr1 O2 131.43(15) 2_556 .
O2W Sr1 O2 137.45(18) . .
O1 Sr1 O7W 72.45(19) . .
O4 Sr1 O7W 75.64(18) 2_556 .
O2W Sr1 O7W 77.0(2) . .
O2 Sr1 O7W 129.19(19) . .
O1 Sr1 O5W 97.9(2) . .
O4 Sr1 O5W 82.81(18) 2_556 .
O2W Sr1 O5W 149.33(19) . .
O2 Sr1 O5W 70.30(18) . .
O7W Sr1 O5W 73.2(2) . .
O1 Sr1 O1W 147.77(17) . .
O4 Sr1 O1W 65.56(15) 2_556 .
O2W Sr1 O1W 108.56(19) . .
O2 Sr1 O1W 74.41(16) . .
O7W Sr1 O1W 139.3(2) . .
O5W Sr1 O1W 89.7(2) . .
O1 Sr1 O3W 86.27(17) . .
O4 Sr1 O3W 114.00(16) 2_556 .
O2W Sr1 O3W 69.07(18) . .
O2 Sr1 O3W 73.18(18) . .
O7W Sr1 O3W 142.6(2) . .
O5W Sr1 O3W 141.58(18) . .
O1W Sr1 O3W 69.16(18) . .
O12 Sr2 O8W 139.1(2) . 2_667
O12 Sr2 O6W 73.72(19) . .
O8W Sr2 O6W 113.9(3) 2_667 .
O12 Sr2 O4W 72.36(16) . 2_667
O8W Sr2 O4W 72.4(3) 2_667 2_667
O6W Sr2 O4W 72.4(2) . 2_667
O12 Sr2 O7 74.92(16) . .
O8W Sr2 O7 74.2(2) 2_667 .
O6W Sr2 O7 136.90(19) . .
O4W Sr2 O7 70.36(19) 2_667 .
O12 Sr2 O11 73.46(15) . .
O8W Sr2 O11 147.4(2) 2_667 .
O6W Sr2 O11 69.09(18) . .
O4W Sr2 O11 134.02(19) 2_667 .
O7 Sr2 O11 127.45(16) . .
O12 Sr2 O8W 143.9(2) . .
O8W Sr2 O8W 73.2(3) 2_667 .
O6W Sr2 O8W 77.7(3) . .
O4W Sr2 O8W 118.9(3) 2_667 .
O7 Sr2 O8W 140.5(2) . .
O11 Sr2 O8W 76.1(2) . .
O12 Sr2 Sr2 167.28(12) . 2_667
O8W Sr2 Sr2 38.3(2) 2_667 2_667
O6W Sr2 Sr2 96.00(16) . 2_667
O4W Sr2 Sr2 97.66(13) 2_667 2_667
O7 Sr2 Sr2 109.70(12) . 2_667
O11 Sr2 Sr2 110.36(11) . 2_667
O8W Sr2 Sr2 34.9(2) . 2_667
O9 Sr3 O10 77.63(16) . .
O9 Sr3 O8W 138.3(2) . .
O10 Sr3 O8W 73.4(3) . .
O9 Sr3 O6W 70.29(19) . 2_667
O10 Sr3 O6W 135.4(2) . 2_667
O8W Sr3 O6W 112.3(3) . 2_667
O9 Sr3 O4W 70.56(18) . .
O10 Sr3 O4W 69.31(17) . .
O8W Sr3 O4W 71.5(3) . .
O6W Sr3 O4W 71.2(2) 2_667 .
O9 Sr3 O8 72.97(16) . .
O10 Sr3 O8 131.36(17) . .
O8W Sr3 O8 148.2(2) . .
O6W Sr3 O8 66.72(19) 2_667 .
O4W Sr3 O8 131.2(2) . .
O9 Sr3 O8W 141.6(2) . 2_667
O10 Sr3 O8W 140.7(2) . 2_667
O8W Sr3 O8W 71.5(3) . 2_667
O6W Sr3 O8W 75.6(3) 2_667 2_667
O4W Sr3 O8W 114.2(3) . 2_667
O8 Sr3 O8W 77.9(2) . 2_667
O9 Sr3 Sr3 160.58(13) . 2_667
O10 Sr3 Sr3 109.58(13) . 2_667
O8W Sr3 Sr3 37.9(2) . 2_667
O6W Sr3 Sr3 93.41(16) 2_667 2_667
O4W Sr3 Sr3 94.64(15) . 2_667
O8 Sr3 Sr3 111.03(12) . 2_667
O8W Sr3 Sr3 33.5(2) 2_667 2_667
O1 C1 N1 126.6(6) . .
O1 C1 N2 124.3(6) . .
N1 C1 N2 109.0(5) . .
N3 C2 N1 113.9(6) . .
N3 C2 C3 103.7(5) . .
N1 C2 C3 102.9(5) . .
N3 C2 H2 111.9 . .
N1 C2 H2 111.9 . .
C3 C2 H2 111.9 . .
O13 C3 N2 113.5(14) . .
O13 C3 N4 107.0(13) . .
N2 C3 N4 113.0(5) . .
O13 C3 C2 115.8(11) . .
N2 C3 C2 103.8(5) . .
N4 C3 C2 103.5(6) . .
O7 C4 N4 126.0(6) . .
O7 C4 N3 124.8(6) . .
N4 C4 N3 109.2(6) . .
N2 C5 N5 113.5(6) . .
N2 C5 H5A 108.9 . .
N5 C5 H5A 108.9 . .
N2 C5 H5B 108.9 . .
N5 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
N4 C6 N7 113.0(5) . .
N4 C6 H6A 109.0 . .
N7 C6 H6A 109.0 . .
N4 C6 H6B 109.0 . .
N7 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
O2 C7 N5 126.4(6) . .
O2 C7 N6 126.1(6) . .
N5 C7 N6 107.4(5) . .
N5 C8 N7 111.1(5) . .
N5 C8 C37 112.6(6) . .
N7 C8 C37 112.5(6) . .
N5 C8 C9 102.0(5) . .
N7 C8 C9 101.6(5) . .
C37 C8 C9 116.0(6) . .
N6 C9 N8 112.0(6) . .
N6 C9 C38 111.3(5) . .
N8 C9 C38 113.9(5) . .
N6 C9 C8 102.4(5) . .
N8 C9 C8 102.3(5) . .
C38 C9 C8 114.1(6) . .
O8 C10 N7 125.6(6) . .
O8 C10 N8 125.5(6) . .
N7 C10 N8 108.9(6) . .
N9 C11 N6 113.8(5) . .
N9 C11 H11A 108.8 . .
N6 C11 H11A 108.8 . .
N9 C11 H11B 108.8 . .
N6 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
N8 C12 N11 114.7(5) . .
N8 C12 H12A 108.6 . .
N11 C12 H12A 108.6 . .
N8 C12 H12B 108.6 . .
N11 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
O3 C13 N10 124.9(6) . .
O3 C13 N9 125.8(6) . .
N10 C13 N9 109.3(5) . .
N9 C14 N11 112.9(5) . .
N9 C14 C39 112.6(6) . .
N11 C14 C39 112.0(5) . .
N9 C14 C15 102.8(5) . .
N11 C14 C15 101.8(5) . .
C39 C14 C15 114.0(5) . .
N12 C15 N10 112.6(5) . .
N12 C15 C40 111.7(5) . .
N10 C15 C40 112.6(5) . .
N12 C15 C14 101.9(5) . .
N10 C15 C14 102.1(5) . .
C40 C15 C14 115.3(6) . .
O9 C16 N11 126.2(6) . .
O9 C16 N12 124.4(7) . .
N11 C16 N12 109.3(5) . .
N10 C17 N13 112.6(5) . .
N10 C17 H17A 109.1 . .
N13 C17 H17A 109.1 . .
N10 C17 H17B 109.1 . .
N13 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
N15 C18 N12 113.6(5) . .
N15 C18 H18A 108.8 . .
N12 C18 H18A 108.8 . .
N15 C18 H18B 108.8 . .
N12 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
O4 C19 N14 126.0(6) . .
O4 C19 N13 125.5(6) . .
N14 C19 N13 108.4(5) . .
O15 C20 N13 106(2) . .
O15 C20 N15 113(2) . .
N13 C20 N15 114.0(6) . .
O15 C20 C21 116.8(19) . .
N13 C20 C21 104.3(5) . .
N15 C20 C21 102.4(5) . .
N16 C21 N14 114.6(5) . .
N16 C21 C20 104.7(5) . .
N14 C21 C20 102.9(5) . .
N16 C21 O14 107.4(11) . .
N14 C21 O14 106.0(11) . .
C20 C21 O14 121.8(12) . .
O10 C22 N16 125.5(6) . .
O10 C22 N15 126.2(6) . .
N16 C22 N15 108.2(5) . .
N17 C23 N14 113.4(5) . .
N17 C23 H23A 108.9 . .
N14 C23 H23A 108.9 . .
N17 C23 H23B 108.9 . .
N14 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
N19 C24 N16 113.4(5) . .
N19 C24 H24A 108.9 . .
N16 C24 H24A 108.9 . .
N19 C24 H24B 108.9 . .
N16 C24 H24B 108.9 . .
H24A C24 H24B 107.7 . .
O5 C25 N18 125.8(7) . .
O5 C25 N17 125.0(6) . .
N18 C25 N17 109.2(6) . .
N19 C26 N17 111.2(5) . .
N19 C26 C41 112.7(6) . .
N17 C26 C41 110.7(6) . .
N19 C26 C27 103.5(5) . .
N17 C26 C27 101.0(5) . .
C41 C26 C27 117.0(6) . .
N18 C27 N20 113.0(6) . .
N18 C27 C42 111.4(6) . .
N20 C27 C42 111.9(6) . .
N18 C27 C26 104.1(5) . .
N20 C27 C26 101.9(5) . .
C42 C27 C26 113.9(6) . .
O11 C28 N20 126.5(6) . .
O11 C28 N19 124.8(6) . .
N20 C28 N19 108.6(6) . .
N21 C29 N18 114.8(6) . .
N21 C29 H29A 108.6 . .
N18 C29 H29A 108.6 . .
N21 C29 H29B 108.6 . .
N18 C29 H29B 108.6 . .
H29A C29 H29B 107.5 . .
N20 C30 N23 113.5(6) . .
N20 C30 H30A 108.9 . .
N23 C30 H30A 108.9 . .
N20 C30 H30B 108.9 . .
N23 C30 H30B 108.9 . .
H30A C30 H30B 107.7 . .
O6 C31 N22 126.4(8) . .
O6 C31 N21 124.0(7) . .
N22 C31 N21 109.5(6) . .
N23 C32 N21 111.6(5) . .
N23 C32 C43 112.0(6) . .
N21 C32 C43 112.1(6) . .
N23 C32 C33 102.3(5) . .
N21 C32 C33 102.4(5) . .
C43 C32 C33 115.7(6) . .
N24 C33 N22 114.0(5) . .
N24 C33 C44 110.4(6) . .
N22 C33 C44 112.5(6) . .
N24 C33 C32 102.4(5) . .
N22 C33 C32 103.4(5) . .
C44 C33 C32 113.6(6) . .
O12 C34 N24 127.1(7) . .
O12 C34 N23 126.1(6) . .
N24 C34 N23 106.8(6) . .
N22 C35 N1 113.4(6) . .
N22 C35 H35A 108.9 . .
N1 C35 H35A 108.9 . .
N22 C35 H35B 108.9 . .
N1 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
N24 C36 N3 115.2(5) . .
N24 C36 H36A 108.5 . .
N3 C36 H36A 108.5 . .
N24 C36 H36B 108.5 . .
N3 C36 H36B 108.5 . .
H36A C36 H36B 107.5 . .
C8 C37 H37A 109.5 . .
C8 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C8 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C9 C38 H38A 109.5 . .
C9 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C9 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C14 C39 H39A 109.5 . .
C14 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C14 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C15 C40 H40A 109.5 . .
C15 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C15 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C26 C41 H41A 109.5 . .
C26 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C26 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C27 C42 H42A 109.5 . .
C27 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C27 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C32 C43 H43A 109.5 . .
C32 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C32 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C33 C44 H44A 109.5 . .
C33 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C33 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C1 N1 C35 122.9(5) . .
C1 N1 C2 111.8(6) . .
C35 N1 C2 122.5(6) . .
C1 N2 C5 124.4(5) . .
C1 N2 C3 111.2(5) . .
C5 N2 C3 123.8(6) . .
C4 N3 C2 111.8(6) . .
C4 N3 C36 124.9(6) . .
C2 N3 C36 122.9(5) . .
C4 N4 C6 121.4(6) . .
C4 N4 C3 110.3(5) . .
C6 N4 C3 122.1(6) . .
C7 N5 C5 121.1(5) . .
C7 N5 C8 113.3(5) . .
C5 N5 C8 125.6(5) . .
C7 N6 C9 113.1(5) . .
C7 N6 C11 119.6(5) . .
C9 N6 C11 124.5(5) . .
C10 N7 C6 119.8(6) . .
C10 N7 C8 111.9(5) . .
C6 N7 C8 124.0(6) . .
C10 N8 C12 122.6(6) . .
C10 N8 C9 113.1(5) . .
C12 N8 C9 124.3(5) . .
C13 N9 C11 120.7(5) . .
C13 N9 C14 112.9(5) . .
C11 N9 C14 124.6(5) . .
C13 N10 C17 122.0(5) . .
C13 N10 C15 112.6(5) . .
C17 N10 C15 125.1(5) . .
C16 N11 C14 113.7(5) . .
C16 N11 C12 121.3(5) . .
C14 N11 C12 125.0(6) . .
C16 N12 C18 121.7(5) . .
C16 N12 C15 113.1(6) . .
C18 N12 C15 125.2(5) . .
C19 N13 C20 112.1(5) . .
C19 N13 C17 123.5(5) . .
C20 N13 C17 123.8(5) . .
C19 N14 C23 122.6(5) . .
C19 N14 C21 112.0(5) . .
C23 N14 C21 123.0(6) . .
C22 N15 C18 124.1(5) . .
C22 N15 C20 112.3(6) . .
C18 N15 C20 121.9(5) . .
C22 N16 C21 112.2(5) . .
C22 N16 C24 121.0(5) . .
C21 N16 C24 123.4(6) . .
C25 N17 C23 122.0(6) . .
C25 N17 C26 112.8(5) . .
C23 N17 C26 124.7(6) . .
C25 N18 C27 112.3(6) . .
C25 N18 C29 122.3(6) . .
C27 N18 C29 124.6(6) . .
C28 N19 C24 119.3(6) . .
C28 N19 C26 111.8(5) . .
C24 N19 C26 125.7(6) . .
C28 N20 C30 120.9(6) . .
C28 N20 C27 113.3(5) . .
C30 N20 C27 125.7(6) . .
C31 N21 C29 121.5(6) . .
C31 N21 C32 111.7(6) . .
C29 N21 C32 126.4(6) . .
C31 N22 C35 120.5(6) . .
C31 N22 C33 112.7(6) . .
C35 N22 C33 125.7(6) . .
C34 N23 C32 113.5(5) . .
C34 N23 C30 120.2(6) . .
C32 N23 C30 125.8(6) . .
C34 N24 C36 118.7(6) . .
C34 N24 C33 114.7(6) . .
C36 N24 C33 126.5(6) . .
C1 O1 Sr1 153.2(4) . .
C7 O2 Sr1 157.9(4) . .
C19 O4 Sr1 146.7(4) . 2_556
C4 O7 Sr2 145.5(5) . .
C10 O8 Sr3 145.1(5) . .
C16 O9 Sr3 134.6(4) . .
C22 O10 Sr3 143.4(5) . .
C28 O11 Sr2 148.8(5) . .
C34 O12 Sr2 140.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl9 Cl10 1.88(2) .
O13 C3 1.26(3) .
O14 C21 1.65(5) .
O15 C20 1.10(6) .
Cd1 Cl2 2.437(2) .
Cd1 Cl3 2.449(2) .
Cd1 Cl1 2.462(2) .
Cd1 Cl4 2.483(3) .
Cd4 Cl7 2.428(4) .
Cd4 Cl6 2.478(5) .
Cd4 Cl8 2.498(5) .
Cd4 Cl5 2.499(4) .
O1W Sr1 2.608(5) .
O2W Sr1 2.547(6) .
O3W Sr1 2.748(6) .
O4W Sr2 2.596(6) 2_667
O4W Sr3 2.642(6) .
O5W Sr1 2.587(7) .
O6W Sr2 2.591(8) .
O6W Sr3 2.625(7) 2_667
O7W Sr1 2.585(6) .
O8W Sr2 2.577(11) 2_667
O8W Sr3 2.593(12) .
O8W Sr2 2.793(9) .
O8W Sr3 2.884(12) 2_667
Sr1 O1 2.519(5) .
Sr1 O4 2.540(4) 2_556
Sr1 O2 2.550(5) .
Sr2 O12 2.484(5) .
Sr2 O8W 2.577(11) 2_667
Sr2 O4W 2.596(6) 2_667
Sr2 O7 2.638(6) .
Sr2 O11 2.719(6) .
Sr2 Sr2 4.312(2) 2_667
Sr3 O9 2.542(5) .
Sr3 O10 2.579(5) .
Sr3 O6W 2.625(8) 2_667
Sr3 O8 2.726(6) .
Sr3 O8W 2.884(12) 2_667
Sr3 Sr3 4.449(3) 2_667
C1 O1 1.246(8) .
C1 N1 1.348(9) .
C1 N2 1.367(9) .
C2 N3 1.438(9) .
C2 N1 1.459(8) .
C2 C3 1.523(10) .
C2 H2 0.9900 .
C3 N2 1.450(8) .
C3 N4 1.475(9) .
C4 O7 1.241(8) .
C4 N4 1.357(9) .
C4 N3 1.372(8) .
C5 N2 1.435(9) .
C5 N5 1.452(8) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.448(9) .
C6 N7 1.454(8) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.203(8) .
C7 N5 1.372(8) .
C7 N6 1.376(8) .
C8 N5 1.458(8) .
C8 N7 1.490(9) .
C8 C37 1.514(10) .
C8 C9 1.578(9) .
C9 N6 1.453(8) .
C9 N8 1.461(9) .
C9 C38 1.536(10) .
C10 O8 1.224(9) .
C10 N7 1.363(9) .
C10 N8 1.363(9) .
C11 N9 1.448(9) .
C11 N6 1.459(8) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.452(8) .
C12 N11 1.469(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.234(8) .
C13 N10 1.363(8) .
C13 N9 1.369(8) .
C14 N9 1.451(8) .
C14 N11 1.465(8) .
C14 C39 1.524(9) .
C14 C15 1.597(9) .
C15 N12 1.472(8) .
C15 N10 1.474(7) .
C15 C40 1.491(9) .
C16 O9 1.238(8) .
C16 N11 1.346(9) .
C16 N12 1.353(9) .
C17 N10 1.446(8) .
C17 N13 1.465(8) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.439(8) .
C18 N12 1.452(9) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.232(8) .
C19 N14 1.364(9) .
C19 N13 1.381(8) .
C20 N13 1.433(8) .
C20 N15 1.459(8) .
C20 C21 1.545(10) .
C21 N16 1.432(8) .
C21 N14 1.468(8) .
C22 O10 1.218(8) .
C22 N16 1.369(9) .
C22 N15 1.374(8) .
C23 N17 1.445(8) .
C23 N14 1.450(8) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N19 1.439(8) .
C24 N16 1.463(8) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.241(9) .
C25 N18 1.354(9) .
C25 N17 1.359(9) .
C26 N19 1.461(8) .
C26 N17 1.482(9) .
C26 C41 1.508(11) .
C26 C27 1.569(9) .
C27 N18 1.450(9) .
C27 N20 1.479(9) .
C27 C42 1.518(10) .
C28 O11 1.224(8) .
C28 N20 1.352(9) .
C28 N19 1.391(9) .
C29 N21 1.426(9) .
C29 N18 1.454(9) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N20 1.438(8) .
C30 N23 1.463(9) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.230(9) .
C31 N22 1.367(9) .
C31 N21 1.381(10) .
C32 N23 1.457(9) .
C32 N21 1.485(8) .
C32 C43 1.497(10) .
C32 C33 1.587(10) .
C33 N24 1.443(8) .
C33 N22 1.457(9) .
C33 C44 1.529(9) .
C34 O12 1.193(8) .
C34 N24 1.369(9) .
C34 N23 1.385(9) .
C35 N22 1.447(9) .
C35 N1 1.455(8) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.440(9) .
C36 N3 1.459(9) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 H37C 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C38 H38C 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 H39C 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C40 H40C 0.9700 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 H41C 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C42 H42C 0.9700 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 H43C 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 H44C 0.9700 .
O4 Sr1 2.539(4) 2_556
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 -0.073 0.427 0.000 635 198 ' '
2 0.211 0.258 0.752 88 33 ' '
3 0.111 0.262 0.389 7 0 ' '
4 0.349 0.760 0.497 56 25 ' '
5 0.651 0.240 0.503 56 19 ' '
6 0.788 0.742 0.248 88 31 ' '
7 0.889 0.738 0.611 7 1 ' '
