#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:03:14 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241733.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_7241733
loop_
_publ_author_name
'Chen, Kai'
'Hua, Zi-Yi'
'Li, Ran'
'Peng, Yu-Ying'
'Zhu, Qiang Zhao'
'Zhao, Jiang-Lin'
'Redshaw, Carl'
_publ_section_title
;
 Assemblies of cucurbit[6]uril-based coordination complexes with
 disulfonate ligands: from discrete complexes to one- and two-dimensional
 polymers
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              465
_journal_page_last               481
_journal_paper_doi               10.1039/D0CE01456G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C46 H42 N24 O23 S2 Sr'
_chemical_formula_weight         1450.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.344(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.604(5)
_cell_length_b                   16.258(5)
_cell_length_c                   31.463(5)
_cell_measurement_reflns_used    4941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      2.22
_cell_volume                     6394(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35466
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.305
_exptl_absorpt_coefficient_mu    1.003
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       lump
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.236
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         11252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7350
_reflns_number_total             11252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01456g2.cif
_cod_data_source_block           shelx_CCDC7
_cod_depositor_comments
'Adding full bibliography for 7241725--7241733.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7241733
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.864
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.10447(4) -0.06050(3) 0.39413(2) 0.03995(16) Uani 1 1 d . . . . .
O1 O 0.1285(2) -0.06877(19) 0.31039(10) 0.0367(8) Uani 1 1 d . . . . .
O2 O 0.2901(2) 0.00223(19) 0.39735(10) 0.0376(7) Uani 1 1 d . . . . .
O3 O 0.2230(3) 0.1180(2) 0.47599(13) 0.0569(10) Uani 1 1 d . . . . .
O4 O -0.0261(3) 0.1823(2) 0.43746(13) 0.0556(10) Uani 1 1 d . . . . .
O5 O -0.2167(3) 0.12016(19) 0.34437(11) 0.0515(9) Uani 1 1 d . . . . .
O6 O -0.1452(2) -0.0137(2) 0.27551(10) 0.0401(8) Uani 1 1 d . . . . .
O7 O 0.3118(2) 0.20132(19) 0.20635(11) 0.0401(8) Uani 1 1 d . . . . .
O8 O 0.4850(3) 0.26179(18) 0.29918(10) 0.0407(8) Uani 1 1 d . . . . .
O9 O 0.3728(3) 0.3935(2) 0.36434(11) 0.0481(9) Uani 1 1 d . . . . .
O10 O 0.1036(2) 0.48656(19) 0.34388(10) 0.0392(8) Uani 1 1 d . . . . .
O11 O -0.0612(3) 0.4198(2) 0.25176(11) 0.0434(8) Uani 1 1 d . . . . .
O12 O 0.0520(3) 0.2745(2) 0.19041(13) 0.0531(10) Uani 1 1 d . . . . .
O13 O 0.2012(3) -0.1059(2) 0.46777(12) 0.0577(10) Uani 1 1 d . . . . .
O14 O 0.1681(3) -0.2449(2) 0.48903(16) 0.0710(12) Uani 1 1 d . . . . .
O15 O 0.2929(3) -0.1585(3) 0.53328(11) 0.0598(10) Uani 1 1 d . . . . .
O16 O 0.5667(3) -0.5753(2) 0.45453(13) 0.0597(10) Uani 1 1 d . . . . .
O17 O 0.6680(3) -0.5494(2) 0.39580(11) 0.0501(9) Uani 1 1 d . . . . .
O18 O 0.7455(3) -0.5165(3) 0.46704(14) 0.0726(13) Uani 1 1 d . . . . .
O1W O 0.0461(4) 0.0808(3) 0.36251(16) 0.0902(16) Uani 1 1 d . . . . .
O2W O 0.1855(3) -0.2003(2) 0.37333(12) 0.0594(10) Uani 1 1 d . . . . .
O3W O -0.0139(4) -0.1724(3) 0.43205(16) 0.0937(16) Uani 1 1 d . . . . .
O4W O 0.0080(5) 0.0162(3) 0.45130(16) 0.0973(17) Uani 1 1 d . . . . .
O5W O -0.0734(3) -0.0995(3) 0.34737(12) 0.0638(11) Uani 1 1 d . . . . .
S1 S 0.24423(10) -0.17867(8) 0.49069(4) 0.0413(3) Uani 1 1 d . . . . .
S2 S 0.64596(10) -0.52569(8) 0.43788(4) 0.0400(3) Uani 1 1 d . . . . .
C1 C 0.1760(3) -0.0418(2) 0.28129(15) 0.0276(10) Uani 1 1 d . . . . .
C2 C 0.2100(3) 0.0007(3) 0.21378(13) 0.0260(9) Uani 1 1 d . . . . .
H2 H 0.210113 -0.037321 0.189617 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3164(3) -0.0027(3) 0.24401(13) 0.0262(9) Uani 1 1 d . . . . .
H3 H 0.366837 -0.041644 0.233799 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2932(3) 0.1299(3) 0.21634(13) 0.0285(10) Uani 1 1 d . . . . .
C5 C 0.3593(3) -0.0547(2) 0.31971(14) 0.0303(10) Uani 1 1 d . . . . .
H5A H 0.417262 -0.083998 0.308854 0.036 Uiso 1 1 calc R U . . .
H5B H 0.324473 -0.092556 0.337323 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4642(3) 0.1024(3) 0.26030(13) 0.0272(10) Uani 1 1 d . . . . .
H6A H 0.510710 0.057282 0.254609 0.033 Uiso 1 1 calc R U . . .
H6B H 0.485096 0.150106 0.244840 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3676(3) 0.0331(2) 0.38370(14) 0.0276(10) Uani 1 1 d . . . . .
C8 C 0.4987(3) 0.0592(2) 0.33938(14) 0.0265(9) Uani 1 1 d . . . . .
H8 H 0.558777 0.022811 0.335655 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5210(3) 0.1123(2) 0.38053(14) 0.0270(10) Uani 1 1 d . . . . .
H9 H 0.591172 0.099696 0.396436 0.032 Uiso 1 1 calc R U . . .
C10 C 0.4920(3) 0.1991(3) 0.32076(14) 0.0291(10) Uani 1 1 d . . . . .
C11 C 0.4331(4) 0.1078(3) 0.44962(14) 0.0318(10) Uani 1 1 d . . . . .
H11A H 0.402116 0.061328 0.462959 0.038 Uiso 1 1 calc R U . . .
H11B H 0.506145 0.114112 0.463239 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5244(3) 0.2683(3) 0.39080(14) 0.0301(10) Uani 1 1 d . . . . .
H12A H 0.541570 0.314888 0.373665 0.036 Uiso 1 1 calc R U . . .
H12B H 0.582694 0.261387 0.413828 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2727(4) 0.1794(3) 0.46805(15) 0.0372(11) Uani 1 1 d . . . . .
C14 C 0.4141(3) 0.2631(3) 0.45243(13) 0.0272(9) Uani 1 1 d . . . . .
H14 H 0.479571 0.273381 0.472095 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3658(3) 0.3538(3) 0.39627(14) 0.0283(10) Uani 1 1 d . . . . .
C16 C 0.3198(3) 0.3177(3) 0.46333(14) 0.0330(10) Uani 1 1 d . . . . .
H16 H 0.340831 0.351216 0.488916 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1375(4) 0.2796(3) 0.48492(16) 0.0469(13) Uani 1 1 d . . . . .
H17A H 0.110003 0.231790 0.498394 0.056 Uiso 1 1 calc R U . . .
H17B H 0.149475 0.322503 0.506394 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2285(3) 0.4395(3) 0.42374(16) 0.0340(11) Uani 1 1 d . . . . .
H18A H 0.253758 0.479464 0.404489 0.041 Uiso 1 1 calc R U . . .
H18B H 0.234351 0.464114 0.452017 0.041 Uiso 1 1 calc R U . . .
C19 C -0.0199(4) 0.2564(3) 0.43179(16) 0.0385(12) Uani 1 1 d . . . . .
C20 C 0.0434(3) 0.3915(3) 0.43831(15) 0.0347(11) Uani 1 1 d . . . . .
H20 H 0.040991 0.428008 0.462973 0.042 Uiso 1 1 calc R U . . .
C21 C 0.0641(3) 0.4482(3) 0.37110(15) 0.0303(10) Uani 1 1 d . . . . .
C22 C -0.0652(3) 0.3899(3) 0.40864(14) 0.0296(10) Uani 1 1 d . . . . .
H22 H -0.120544 0.420736 0.421061 0.035 Uiso 1 1 calc R U . . .
C23 C -0.1971(4) 0.2731(3) 0.38925(15) 0.0393(11) Uani 1 1 d . . . . .
H23A H -0.209639 0.221168 0.402934 0.047 Uiso 1 1 calc R U . . .
H23B H -0.249537 0.312218 0.396909 0.047 Uiso 1 1 calc R U . . .
C24 C -0.1220(4) 0.4507(3) 0.33520(15) 0.0319(10) Uani 1 1 d . . . . .
H24A H -0.093188 0.494241 0.318940 0.038 Uiso 1 1 calc R U . . .
H24B H -0.182252 0.473329 0.347624 0.038 Uiso 1 1 calc R U . . .
C25 C -0.2251(4) 0.1859(3) 0.32534(16) 0.0376(11) Uani 1 1 d . . . . .
C26 C -0.2438(3) 0.3269(3) 0.31277(15) 0.0330(11) Uani 1 1 d . . . . .
H26 H -0.308520 0.354941 0.319364 0.040 Uiso 1 1 calc R U . . .
C27 C -0.2643(3) 0.2802(3) 0.26968(15) 0.0308(10) Uani 1 1 d . . . . .
H27 H -0.335625 0.292053 0.254696 0.037 Uiso 1 1 calc R U . . .
C28 C -0.1267(3) 0.3764(3) 0.26664(15) 0.0314(10) Uani 1 1 d . . . . .
C29 C -0.2775(3) 0.1263(3) 0.25318(16) 0.0340(11) Uani 1 1 d . . . . .
H29A H -0.302257 0.080968 0.269373 0.041 Uiso 1 1 calc R U . . .
H29B H -0.335616 0.141571 0.231369 0.041 Uiso 1 1 calc R U . . .
C30 C -0.1693(3) 0.2898(3) 0.20290(14) 0.0333(10) Uani 1 1 d . . . . .
H30A H -0.134109 0.334497 0.189869 0.040 Uiso 1 1 calc R U . . .
H30B H -0.240094 0.283465 0.187045 0.040 Uiso 1 1 calc R U . . .
C31 C -0.1285(3) 0.0311(3) 0.24609(14) 0.0274(10) Uani 1 1 d . . . . .
C32 C -0.1573(3) 0.1335(3) 0.19385(14) 0.0290(10) Uani 1 1 d . . . . .
H32 H -0.216425 0.132313 0.170383 0.035 Uiso 1 1 calc R U . . .
C33 C -0.0641(3) 0.0782(3) 0.18390(14) 0.0283(10) Uani 1 1 d . . . . .
H33 H -0.080789 0.050060 0.156319 0.034 Uiso 1 1 calc R U . . .
C34 C -0.0055(4) 0.2143(3) 0.19110(15) 0.0342(11) Uani 1 1 d . . . . .
C35 C 0.0232(3) -0.0467(2) 0.22378(15) 0.0288(10) Uani 1 1 d . . . . .
H35A H 0.025216 -0.071406 0.195839 0.035 Uiso 1 1 calc R U . . .
H35B H -0.001722 -0.088257 0.242291 0.035 Uiso 1 1 calc R U . . .
C36 C 0.1239(3) 0.1162(3) 0.16738(14) 0.0328(10) Uani 1 1 d . . . . .
H36A H 0.110691 0.075217 0.144946 0.039 Uiso 1 1 calc R U . . .
H36B H 0.150139 0.165428 0.154743 0.039 Uiso 1 1 calc R U . . .
C37 C 0.3518(4) -0.2125(3) 0.46351(15) 0.0384(12) Uani 1 1 d . . . . .
C38 C 0.4167(4) -0.1526(3) 0.44769(16) 0.0472(13) Uani 1 1 d . . . . .
H38 H 0.397767 -0.097384 0.448645 0.057 Uiso 1 1 calc R U . . .
C39 C 0.5068(4) -0.1743(3) 0.43101(16) 0.0469(13) Uani 1 1 d . . . . .
H39 H 0.548756 -0.134098 0.420328 0.056 Uiso 1 1 calc R U . . .
C40 C 0.5370(4) -0.2583(3) 0.42987(14) 0.0355(11) Uani 1 1 d . . . . .
C41 C 0.6335(4) -0.2831(3) 0.41627(15) 0.0434(12) Uani 1 1 d . . . . .
H41 H 0.677902 -0.244273 0.405879 0.052 Uiso 1 1 calc R U . . .
C42 C 0.6625(4) -0.3633(3) 0.41817(14) 0.0387(11) Uani 1 1 d . . . . .
H42 H 0.727501 -0.378766 0.409522 0.046 Uiso 1 1 calc R U . . .
C43 C 0.5968(4) -0.4234(3) 0.43284(14) 0.0337(11) Uani 1 1 d . . . . .
C44 C 0.5014(4) -0.4028(3) 0.44529(14) 0.0369(11) Uani 1 1 d . . . . .
H44 H 0.457115 -0.443339 0.454245 0.044 Uiso 1 1 calc R U . . .
C45 C 0.4689(4) -0.3189(3) 0.44465(14) 0.0335(11) Uani 1 1 d . . . . .
C46 C 0.3759(4) -0.2941(3) 0.46145(15) 0.0389(12) Uani 1 1 d . . . . .
H46 H 0.330826 -0.333235 0.471143 0.047 Uiso 1 1 calc R U . . .
N1 N 0.1309(3) -0.0224(2) 0.24117(11) 0.0269(8) Uani 1 1 d . . . . .
N2 N 0.2042(3) 0.0864(2) 0.19951(11) 0.0288(8) Uani 1 1 d . . . . .
N3 N 0.2833(3) -0.0287(2) 0.28408(11) 0.0269(8) Uani 1 1 d . . . . .
N4 N 0.3555(2) 0.0810(2) 0.24389(11) 0.0238(8) Uani 1 1 d . . . . .
N5 N 0.4033(3) 0.0134(2) 0.34603(11) 0.0280(8) Uani 1 1 d . . . . .
N6 N 0.4807(3) 0.1202(2) 0.30546(11) 0.0276(8) Uani 1 1 d . . . . .
N7 N 0.4348(3) 0.0898(2) 0.40478(11) 0.0297(8) Uani 1 1 d . . . . .
N8 N 0.5168(3) 0.1953(2) 0.36430(11) 0.0267(8) Uani 1 1 d . . . . .
N9 N 0.3740(3) 0.1805(2) 0.45732(12) 0.0341(9) Uani 1 1 d . . . . .
N10 N 0.4264(3) 0.2864(2) 0.40930(11) 0.0274(8) Uani 1 1 d . . . . .
N11 N 0.2392(3) 0.2582(2) 0.47061(13) 0.0376(9) Uani 1 1 d . . . . .
N12 N 0.2967(3) 0.3684(2) 0.42554(11) 0.0319(9) Uani 1 1 d . . . . .
N13 N 0.0588(3) 0.3072(2) 0.45112(13) 0.0394(10) Uani 1 1 d . . . . .
N14 N 0.1162(3) 0.4221(2) 0.40944(12) 0.0317(8) Uani 1 1 d . . . . .
N15 N -0.0899(3) 0.3026(2) 0.40566(12) 0.0350(9) Uani 1 1 d . . . . .
N16 N -0.0414(3) 0.4265(2) 0.36931(12) 0.0330(9) Uani 1 1 d . . . . .
N17 N -0.2122(3) 0.2618(2) 0.34337(12) 0.0339(9) Uani 1 1 d . . . . .
N18 N -0.1602(3) 0.3856(2) 0.30614(12) 0.0322(9) Uani 1 1 d . . . . .
N19 N -0.2538(3) 0.1955(2) 0.28182(12) 0.0327(9) Uani 1 1 d . . . . .
N20 N -0.1805(3) 0.3118(2) 0.24610(13) 0.0337(9) Uani 1 1 d . . . . .
N21 N -0.1886(3) 0.0980(2) 0.23221(12) 0.0315(8) Uani 1 1 d . . . . .
N22 N -0.1094(3) 0.2147(2) 0.19864(12) 0.0331(9) Uani 1 1 d . . . . .
N23 N -0.0526(3) 0.0206(2) 0.21950(11) 0.0292(8) Uani 1 1 d . . . . .
N24 N 0.0231(3) 0.1355(2) 0.18340(12) 0.0330(9) 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'
Sr Sr -1.5307 3.2498 '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
_geom_angle_publ_flag
O2 Sr1 O1W 82.74(14) . . ?
O2 Sr1 O13 75.69(11) . . ?
O1W Sr1 O13 132.89(15) . . ?
O2 Sr1 O5W 147.52(11) . . ?
O1W Sr1 O5W 79.38(16) . . ?
O13 Sr1 O5W 135.39(13) . . ?
O2 Sr1 O2W 88.39(12) . . ?
O1W Sr1 O2W 141.49(14) . . ?
O13 Sr1 O2W 79.70(11) . . ?
O5W Sr1 O2W 88.97(13) . . ?
O2 Sr1 O4W 106.75(15) . . ?
O1W Sr1 O4W 72.84(15) . . ?
O13 Sr1 O4W 74.14(14) . . ?
O5W Sr1 O4W 93.59(17) . . ?
O2W Sr1 O4W 145.06(13) . . ?
O2 Sr1 O1 80.85(9) . . ?
O1W Sr1 O1 74.26(13) . . ?
O13 Sr1 O1 139.79(10) . . ?
O5W Sr1 O1 68.32(11) . . ?
O2W Sr1 O1 67.33(11) . . ?
O4W Sr1 O1 144.85(12) . . ?
O2 Sr1 O3W 143.48(12) . . ?
O1W Sr1 O3W 128.33(16) . . ?
O13 Sr1 O3W 68.79(14) . . ?
O5W Sr1 O3W 66.64(13) . . ?
O2W Sr1 O3W 77.40(15) . . ?
O4W Sr1 O3W 71.81(17) . . ?
O1 Sr1 O3W 122.12(13) . . ?
C1 O1 Sr1 146.3(3) . . ?
C7 O2 Sr1 157.3(3) . . ?
S1 O13 Sr1 141.3(2) . . ?
O15 S1 O14 114.1(3) . . ?
O15 S1 O13 111.4(2) . . ?
O14 S1 O13 112.7(2) . . ?
O15 S1 C37 104.9(2) . . ?
O14 S1 C37 107.3(2) . . ?
O13 S1 C37 105.8(2) . . ?
O16 S2 O17 114.2(2) . . ?
O16 S2 O18 114.2(3) . . ?
O17 S2 O18 110.7(2) . . ?
O16 S2 C43 107.9(2) . . ?
O17 S2 C43 106.0(2) . . ?
O18 S2 C43 102.8(2) . . ?
O1 C1 N1 126.0(4) . . ?
O1 C1 N3 125.4(4) . . ?
N1 C1 N3 108.6(4) . . ?
N1 C2 N2 114.7(3) . . ?
N1 C2 C3 103.5(3) . . ?
N2 C2 C3 103.2(3) . . ?
N1 C2 H2 111.6 . . ?
N2 C2 H2 111.6 . . ?
C3 C2 H2 111.6 . . ?
N3 C3 N4 114.5(3) . . ?
N3 C3 C2 102.9(3) . . ?
N4 C3 C2 103.5(3) . . ?
N3 C3 H3 111.7 . . ?
N4 C3 H3 111.7 . . ?
C2 C3 H3 111.7 . . ?
O7 C4 N4 127.1(4) . . ?
O7 C4 N2 124.0(4) . . ?
N4 C4 N2 108.9(4) . . ?
N3 C5 N5 112.8(3) . . ?
N3 C5 H5A 109.0 . . ?
N5 C5 H5A 109.0 . . ?
N3 C5 H5B 109.0 . . ?
N5 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N6 C6 N4 114.4(3) . . ?
N6 C6 H6A 108.7 . . ?
N4 C6 H6A 108.7 . . ?
N6 C6 H6B 108.7 . . ?
N4 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O2 C7 N5 125.3(4) . . ?
O2 C7 N7 125.4(4) . . ?
N5 C7 N7 109.2(4) . . ?
N5 C8 N6 113.6(3) . . ?
N5 C8 C9 103.3(3) . . ?
N6 C8 C9 103.2(3) . . ?
N5 C8 H8 112.0 . . ?
N6 C8 H8 112.0 . . ?
C9 C8 H8 112.0 . . ?
N8 C9 N7 115.2(3) . . ?
N8 C9 C8 103.3(3) . . ?
N7 C9 C8 103.3(3) . . ?
N8 C9 H9 111.5 . . ?
N7 C9 H9 111.5 . . ?
C8 C9 H9 111.5 . . ?
O8 C10 N8 125.8(4) . . ?
O8 C10 N6 126.1(4) . . ?
N8 C10 N6 108.1(4) . . ?
N9 C11 N7 113.9(3) . . ?
N9 C11 H11A 108.8 . . ?
N7 C11 H11A 108.8 . . ?
N9 C11 H11B 108.8 . . ?
N7 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N8 C12 N10 113.4(3) . . ?
N8 C12 H12A 108.9 . . ?
N10 C12 H12A 108.9 . . ?
N8 C12 H12B 108.9 . . ?
N10 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O3 C13 N11 126.1(4) . . ?
O3 C13 N9 125.7(4) . . ?
N11 C13 N9 108.1(4) . . ?
N10 C14 N9 115.2(3) . . ?
N10 C14 C16 103.6(3) . . ?
N9 C14 C16 102.6(3) . . ?
N10 C14 H14 111.6 . . ?
N9 C14 H14 111.6 . . ?
C16 C14 H14 111.6 . . ?
O9 C15 N12 126.0(4) . . ?
O9 C15 N10 125.5(4) . . ?
N12 C15 N10 108.5(4) . . ?
N11 C16 N12 116.2(4) . . ?
N11 C16 C14 103.0(3) . . ?
N12 C16 C14 102.9(3) . . ?
N11 C16 H16 111.4 . . ?
N12 C16 H16 111.4 . . ?
C14 C16 H16 111.4 . . ?
N13 C17 N11 113.6(4) . . ?
N13 C17 H17A 108.8 . . ?
N11 C17 H17A 108.8 . . ?
N13 C17 H17B 108.8 . . ?
N11 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
N12 C18 N14 114.2(3) . . ?
N12 C18 H18A 108.7 . . ?
N14 C18 H18A 108.7 . . ?
N12 C18 H18B 108.7 . . ?
N14 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
O4 C19 N15 126.0(5) . . ?
O4 C19 N13 125.7(5) . . ?
N15 C19 N13 108.3(4) . . ?
N13 C20 N14 115.3(4) . . ?
N13 C20 C22 103.2(3) . . ?
N14 C20 C22 102.0(3) . . ?
N13 C20 H20 111.9 . . ?
N14 C20 H20 111.9 . . ?
C22 C20 H20 111.9 . . ?
O10 C21 N14 126.0(4) . . ?
O10 C21 N16 125.8(4) . . ?
N14 C21 N16 108.1(4) . . ?
N16 C22 N15 114.5(4) . . ?
N16 C22 C20 104.2(3) . . ?
N15 C22 C20 102.8(3) . . ?
N16 C22 H22 111.6 . . ?
N15 C22 H22 111.6 . . ?
C20 C22 H22 111.6 . . ?
N17 C23 N15 113.1(4) . . ?
N17 C23 H23A 109.0 . . ?
N15 C23 H23A 109.0 . . ?
N17 C23 H23B 109.0 . . ?
N15 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N16 C24 N18 114.8(3) . . ?
N16 C24 H24A 108.6 . . ?
N18 C24 H24A 108.6 . . ?
N16 C24 H24B 108.6 . . ?
N18 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
O5 C25 N17 126.2(5) . . ?
O5 C25 N19 125.4(4) . . ?
N17 C25 N19 108.3(4) . . ?
N17 C26 N18 115.5(3) . . ?
N17 C26 C27 102.9(3) . . ?
N18 C26 C27 103.8(4) . . ?
N17 C26 H26 111.3 . . ?
N18 C26 H26 111.3 . . ?
C27 C26 H26 111.3 . . ?
N19 C27 N20 115.3(3) . . ?
N19 C27 C26 103.8(4) . . ?
N20 C27 C26 102.8(3) . . ?
N19 C27 H27 111.4 . . ?
N20 C27 H27 111.4 . . ?
C26 C27 H27 111.4 . . ?
O11 C28 N20 125.5(4) . . ?
O11 C28 N18 125.8(4) . . ?
N20 C28 N18 108.7(4) . . ?
N21 C29 N19 114.9(3) . . ?
N21 C29 H29A 108.5 . . ?
N19 C29 H29A 108.5 . . ?
N21 C29 H29B 108.5 . . ?
N19 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
N20 C30 N22 114.5(4) . . ?
N20 C30 H30A 108.6 . . ?
N22 C30 H30A 108.6 . . ?
N20 C30 H30B 108.6 . . ?
N22 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
O6 C31 N23 126.6(4) . . ?
O6 C31 N21 125.3(4) . . ?
N23 C31 N21 108.0(4) . . ?
N21 C32 N22 115.7(4) . . ?
N21 C32 C33 103.6(3) . . ?
N22 C32 C33 103.5(3) . . ?
N21 C32 H32 111.2 . . ?
N22 C32 H32 111.2 . . ?
C33 C32 H32 111.2 . . ?
N24 C33 N23 115.0(3) . . ?
N24 C33 C32 103.2(3) . . ?
N23 C33 C32 102.9(3) . . ?
N24 C33 H33 111.7 . . ?
N23 C33 H33 111.7 . . ?
C32 C33 H33 111.7 . . ?
O12 C34 N22 125.9(4) . . ?
O12 C34 N24 125.5(4) . . ?
N22 C34 N24 108.6(4) . . ?
N23 C35 N1 113.8(3) . . ?
N23 C35 H35A 108.8 . . ?
N1 C35 H35A 108.8 . . ?
N23 C35 H35B 108.8 . . ?
N1 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
N2 C36 N24 113.6(4) . . ?
N2 C36 H36A 108.9 . . ?
N24 C36 H36A 108.9 . . ?
N2 C36 H36B 108.9 . . ?
N24 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C46 C37 C38 120.9(5) . . ?
C46 C37 S1 120.7(4) . . ?
C38 C37 S1 118.1(4) . . ?
C39 C38 C37 120.8(5) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.0(5) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 122.1(5) . . ?
C41 C40 C45 118.9(4) . . ?
C39 C40 C45 118.9(4) . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 121.4(5) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 S2 121.2(4) . . ?
C42 C43 S2 118.1(3) . . ?
C43 C44 C45 119.8(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 121.4(4) . . ?
C46 C45 C40 119.4(4) . . ?
C44 C45 C40 119.0(4) . . ?
C37 C46 C45 119.9(5) . . ?
C37 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C1 N1 C2 112.1(3) . . ?
C1 N1 C35 123.3(4) . . ?
C2 N1 C35 121.9(3) . . ?
C4 N2 C36 124.8(4) . . ?
C4 N2 C2 111.4(3) . . ?
C36 N2 C2 123.1(3) . . ?
C1 N3 C3 112.7(3) . . ?
C1 N3 C5 124.1(4) . . ?
C3 N3 C5 121.9(3) . . ?
C4 N4 C6 122.3(3) . . ?
C4 N4 C3 112.6(3) . . ?
C6 N4 C3 122.3(3) . . ?
C7 N5 C5 122.2(3) . . ?
C7 N5 C8 112.2(3) . . ?
C5 N5 C8 124.9(3) . . ?
C10 N6 C6 122.0(4) . . ?
C10 N6 C8 112.4(3) . . ?
C6 N6 C8 125.3(3) . . ?
C7 N7 C11 121.8(4) . . ?
C7 N7 C9 112.0(4) . . ?
C11 N7 C9 124.6(3) . . ?
C10 N8 C9 113.0(3) . . ?
C10 N8 C12 122.1(3) . . ?
C9 N8 C12 124.6(3) . . ?
C13 N9 C11 123.7(4) . . ?
C13 N9 C14 113.0(4) . . ?
C11 N9 C14 123.3(4) . . ?
C15 N10 C14 111.8(3) . . ?
C15 N10 C12 120.7(3) . . ?
C14 N10 C12 121.4(3) . . ?
C13 N11 C16 113.2(4) . . ?
C13 N11 C17 122.5(4) . . ?
C16 N11 C17 123.8(4) . . ?
C15 N12 C18 122.9(4) . . ?
C15 N12 C16 112.1(3) . . ?
C18 N12 C16 123.2(4) . . ?
C19 N13 C17 122.3(4) . . ?
C19 N13 C20 112.7(4) . . ?
C17 N13 C20 124.4(4) . . ?
C21 N14 C18 123.5(4) . . ?
C21 N14 C20 112.7(3) . . ?
C18 N14 C20 122.5(4) . . ?
C19 N15 C22 112.6(4) . . ?
C19 N15 C23 122.2(4) . . ?
C22 N15 C23 121.6(4) . . ?
C21 N16 C24 123.4(4) . . ?
C21 N16 C22 112.3(4) . . ?
C24 N16 C22 123.5(4) . . ?
C25 N17 C23 121.8(4) . . ?
C25 N17 C26 112.2(4) . . ?
C23 N17 C26 124.1(4) . . ?
C28 N18 C24 122.6(4) . . ?
C28 N18 C26 111.8(4) . . ?
C24 N18 C26 125.4(4) . . ?
C25 N19 C27 112.2(4) . . ?
C25 N19 C29 122.4(4) . . ?
C27 N19 C29 125.2(4) . . ?
C28 N20 C30 122.6(4) . . ?
C28 N20 C27 112.2(4) . . ?
C30 N20 C27 124.1(4) . . ?
C31 N21 C32 112.8(4) . . ?
C31 N21 C29 122.6(4) . . ?
C32 N21 C29 124.5(3) . . ?
C34 N22 C30 123.0(4) . . ?
C34 N22 C32 111.9(4) . . ?
C30 N22 C32 124.1(3) . . ?
C31 N23 C35 123.1(4) . . ?
C31 N23 C33 112.6(3) . . ?
C35 N23 C33 124.0(4) . . ?
C34 N24 C33 112.7(3) . . ?
C34 N24 C36 121.7(4) . . ?
C33 N24 C36 124.4(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O2 2.542(3) . ?
Sr1 O1W 2.573(4) . ?
Sr1 O13 2.584(3) . ?
Sr1 O5W 2.598(4) . ?
Sr1 O2W 2.609(4) . ?
Sr1 O4W 2.613(5) . ?
Sr1 O1 2.694(3) . ?
Sr1 O3W 2.723(4) . ?
O1 C1 1.237(5) . ?
O2 C7 1.224(5) . ?
O3 C13 1.221(5) . ?
O4 C19 1.222(5) . ?
O5 C25 1.223(5) . ?
O6 C31 1.217(5) . ?
O7 C4 1.233(5) . ?
O8 C10 1.222(5) . ?
O9 C15 1.207(5) . ?
O10 C21 1.216(5) . ?
O11 C28 1.223(5) . ?
O12 C34 1.220(5) . ?
O13 S1 1.454(4) . ?
O14 S1 1.439(4) . ?
O15 S1 1.439(4) . ?
O16 S2 1.435(4) . ?
O17 S2 1.440(4) . ?
O18 S2 1.464(4) . ?
S1 C37 1.779(5) . ?
S2 C43 1.774(5) . ?
C1 N1 1.354(6) . ?
C1 N3 1.360(5) . ?
C2 N1 1.448(5) . ?
C2 N2 1.463(5) . ?
C2 C3 1.543(6) . ?
C2 H2 0.9800 . ?
C3 N3 1.441(5) . ?
C3 N4 1.447(5) . ?
C3 H3 0.9800 . ?
C4 N4 1.352(5) . ?
C4 N2 1.373(5) . ?
C5 N3 1.442(5) . ?
C5 N5 1.450(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N6 1.439(5) . ?
C6 N4 1.443(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N5 1.358(6) . ?
C7 N7 1.365(5) . ?
C8 N5 1.452(5) . ?
C8 N6 1.453(5) . ?
C8 C9 1.551(6) . ?
C8 H8 0.9800 . ?
C9 N8 1.442(5) . ?
C9 N7 1.453(5) . ?
C9 H9 0.9800 . ?
C10 N8 1.367(6) . ?
C10 N6 1.370(5) . ?
C11 N9 1.435(6) . ?
C11 N7 1.443(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N8 1.446(5) . ?
C12 N10 1.461(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N11 1.355(6) . ?
C13 N9 1.362(6) . ?
C14 N10 1.436(5) . ?
C14 N9 1.450(5) . ?
C14 C16 1.557(6) . ?
C14 H14 0.9800 . ?
C15 N12 1.367(5) . ?
C15 N10 1.367(5) . ?
C16 N11 1.442(6) . ?
C16 N12 1.445(5) . ?
C16 H16 0.9800 . ?
C17 N13 1.431(6) . ?
C17 N11 1.454(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N12 1.438(5) . ?
C18 N14 1.456(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N15 1.354(6) . ?
C19 N13 1.371(6) . ?
C20 N13 1.436(6) . ?
C20 N14 1.459(6) . ?
C20 C22 1.555(6) . ?
C20 H20 0.9800 . ?
C21 N14 1.365(6) . ?
C21 N16 1.371(6) . ?
C22 N16 1.439(5) . ?
C22 N15 1.452(5) . ?
C22 H22 0.9800 . ?
C23 N17 1.443(6) . ?
C23 N15 1.464(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N16 1.435(6) . ?
C24 N18 1.442(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N17 1.358(6) . ?
C25 N19 1.380(6) . ?
C26 N17 1.452(6) . ?
C26 N18 1.456(5) . ?
C26 C27 1.547(6) . ?
C26 H26 0.9800 . ?
C27 N19 1.430(5) . ?
C27 N20 1.459(6) . ?
C27 H27 0.9800 . ?
C28 N20 1.367(6) . ?
C28 N18 1.371(6) . ?
C29 N21 1.446(6) . ?
C29 N19 1.449(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N20 1.430(6) . ?
C30 N22 1.450(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N23 1.360(5) . ?
C31 N21 1.365(5) . ?
C32 N21 1.437(5) . ?
C32 N22 1.453(5) . ?
C32 C33 1.542(6) . ?
C32 H32 0.9800 . ?
C33 N24 1.442(5) . ?
C33 N23 1.454(5) . ?
C33 H33 0.9800 . ?
C34 N22 1.360(6) . ?
C34 N24 1.361(6) . ?
C35 N23 1.446(5) . ?
C35 N1 1.453(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N2 1.421(5) . ?
C36 N24 1.459(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C46 1.365(6) . ?
C37 C38 1.404(7) . ?
C38 C39 1.357(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.419(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.399(7) . ?
C40 C45 1.423(7) . ?
C41 C42 1.355(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.396(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.355(6) . ?
C44 C45 1.423(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.406(7) . ?
C46 H46 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sr1 O13 S1 O15 178.5(3) . . . . ?
Sr1 O13 S1 O14 -51.9(4) . . . . ?
Sr1 O13 S1 C37 65.0(4) . . . . ?
Sr1 O1 C1 N1 -136.4(4) . . . . ?
Sr1 O1 C1 N3 45.3(7) . . . . ?
N1 C2 C3 N3 1.0(4) . . . . ?
N2 C2 C3 N3 120.9(3) . . . . ?
N1 C2 C3 N4 -118.5(3) . . . . ?
N2 C2 C3 N4 1.4(4) . . . . ?
Sr1 O2 C7 N5 -35.5(10) . . . . ?
Sr1 O2 C7 N7 147.7(6) . . . . ?
N5 C8 C9 N8 -120.7(3) . . . . ?
N6 C8 C9 N8 -2.1(4) . . . . ?
N5 C8 C9 N7 -0.4(4) . . . . ?
N6 C8 C9 N7 118.2(3) . . . . ?
N10 C14 C16 N11 117.5(3) . . . . ?
N9 C14 C16 N11 -2.7(4) . . . . ?
N10 C14 C16 N12 -3.7(4) . . . . ?
N9 C14 C16 N12 -123.9(3) . . . . ?
N13 C20 C22 N16 -125.3(4) . . . . ?
N14 C20 C22 N16 -5.4(4) . . . . ?
N13 C20 C22 N15 -5.5(4) . . . . ?
N14 C20 C22 N15 114.3(4) . . . . ?
N17 C26 C27 N19 6.2(4) . . . . ?
N18 C26 C27 N19 127.0(3) . . . . ?
N17 C26 C27 N20 -114.2(3) . . . . ?
N18 C26 C27 N20 6.6(4) . . . . ?
N21 C32 C33 N24 -122.3(3) . . . . ?
N22 C32 C33 N24 -1.2(4) . . . . ?
N21 C32 C33 N23 -2.3(4) . . . . ?
N22 C32 C33 N23 118.7(3) . . . . ?
O15 S1 C37 C46 94.4(4) . . . . ?
O14 S1 C37 C46 -27.3(5) . . . . ?
O13 S1 C37 C46 -147.8(4) . . . . ?
O15 S1 C37 C38 -80.0(4) . . . . ?
O14 S1 C37 C38 158.3(4) . . . . ?
O13 S1 C37 C38 37.8(4) . . . . ?
C46 C37 C38 C39 -1.8(7) . . . . ?
S1 C37 C38 C39 172.5(4) . . . . ?
C37 C38 C39 C40 -0.7(8) . . . . ?
C38 C39 C40 C41 -174.6(5) . . . . ?
C38 C39 C40 C45 2.8(7) . . . . ?
C39 C40 C41 C42 175.9(5) . . . . ?
C45 C40 C41 C42 -1.6(7) . . . . ?
C40 C41 C42 C43 1.2(7) . . . . ?
C41 C42 C43 C44 0.5(7) . . . . ?
C41 C42 C43 S2 -175.5(4) . . . . ?
O16 S2 C43 C44 2.3(4) . . . . ?
O17 S2 C43 C44 125.1(4) . . . . ?
O18 S2 C43 C44 -118.7(4) . . . . ?
O16 S2 C43 C42 178.3(3) . . . . ?
O17 S2 C43 C42 -58.9(4) . . . . ?
O18 S2 C43 C42 57.3(4) . . . . ?
C42 C43 C44 C45 -1.9(6) . . . . ?
S2 C43 C44 C45 174.0(3) . . . . ?
C43 C44 C45 C46 -173.3(4) . . . . ?
C43 C44 C45 C40 1.4(6) . . . . ?
C41 C40 C45 C46 175.2(4) . . . . ?
C39 C40 C45 C46 -2.4(6) . . . . ?
C41 C40 C45 C44 0.3(6) . . . . ?
C39 C40 C45 C44 -177.3(4) . . . . ?
C38 C37 C46 C45 2.2(7) . . . . ?
S1 C37 C46 C45 -172.0(3) . . . . ?
C44 C45 C46 C37 174.7(4) . . . . ?
C40 C45 C46 C37 -0.1(7) . . . . ?
O1 C1 N1 C2 -174.9(4) . . . . ?
N3 C1 N1 C2 3.6(5) . . . . ?
O1 C1 N1 C35 -13.5(6) . . . . ?
N3 C1 N1 C35 165.0(3) . . . . ?
N2 C2 N1 C1 -114.5(4) . . . . ?
C3 C2 N1 C1 -2.8(4) . . . . ?
N2 C2 N1 C35 83.7(4) . . . . ?
C3 C2 N1 C35 -164.6(3) . . . . ?
N23 C35 N1 C1 107.9(4) . . . . ?
N23 C35 N1 C2 -92.4(5) . . . . ?
O7 C4 N2 C36 2.4(7) . . . . ?
N4 C4 N2 C36 -175.9(4) . . . . ?
O7 C4 N2 C2 173.6(4) . . . . ?
N4 C4 N2 C2 -4.8(5) . . . . ?
N24 C36 N2 C4 -108.0(5) . . . . ?
N24 C36 N2 C2 81.9(5) . . . . ?
N1 C2 N2 C4 113.8(4) . . . . ?
C3 C2 N2 C4 1.9(4) . . . . ?
N1 C2 N2 C36 -74.9(5) . . . . ?
C3 C2 N2 C36 173.2(4) . . . . ?
O1 C1 N3 C3 175.6(4) . . . . ?
N1 C1 N3 C3 -2.9(5) . . . . ?
O1 C1 N3 C5 8.7(6) . . . . ?
N1 C1 N3 C5 -169.8(4) . . . . ?
N4 C3 N3 C1 112.7(4) . . . . ?
C2 C3 N3 C1 1.0(4) . . . . ?
N4 C3 N3 C5 -80.0(5) . . . . ?
C2 C3 N3 C5 168.3(3) . . . . ?
N5 C5 N3 C1 -108.6(4) . . . . ?
N5 C5 N3 C3 85.6(5) . . . . ?
O7 C4 N4 C6 -10.9(7) . . . . ?
N2 C4 N4 C6 167.3(3) . . . . ?
O7 C4 N4 C3 -172.4(4) . . . . ?
N2 C4 N4 C3 5.8(5) . . . . ?
N6 C6 N4 C4 112.3(4) . . . . ?
N6 C6 N4 C3 -87.9(5) . . . . ?
N3 C3 N4 C4 -115.7(4) . . . . ?
C2 C3 N4 C4 -4.4(4) . . . . ?
N3 C3 N4 C6 82.8(5) . . . . ?
C2 C3 N4 C6 -165.9(3) . . . . ?
O2 C7 N5 C5 -7.5(6) . . . . ?
N7 C7 N5 C5 169.7(3) . . . . ?
O2 C7 N5 C8 -178.5(4) . . . . ?
N7 C7 N5 C8 -1.2(5) . . . . ?
N3 C5 N5 C7 100.5(5) . . . . ?
N3 C5 N5 C8 -89.7(5) . . . . ?
N6 C8 N5 C7 -110.1(4) . . . . ?
C9 C8 N5 C7 1.0(4) . . . . ?
N6 C8 N5 C5 79.2(5) . . . . ?
C9 C8 N5 C5 -169.7(3) . . . . ?
O8 C10 N6 C6 3.5(6) . . . . ?
N8 C10 N6 C6 -174.1(3) . . . . ?
O8 C10 N6 C8 177.3(4) . . . . ?
N8 C10 N6 C8 -0.3(5) . . . . ?
N4 C6 N6 C10 -103.8(4) . . . . ?
N4 C6 N6 C8 83.2(5) . . . . ?
N5 C8 N6 C10 112.7(4) . . . . ?
C9 C8 N6 C10 1.6(4) . . . . ?
N5 C8 N6 C6 -73.7(5) . . . . ?
C9 C8 N6 C6 175.2(3) . . . . ?
O2 C7 N7 C11 12.4(6) . . . . ?
N5 C7 N7 C11 -164.8(4) . . . . ?
O2 C7 N7 C9 178.2(4) . . . . ?
N5 C7 N7 C9 0.9(5) . . . . ?
N9 C11 N7 C7 -99.1(5) . . . . ?
N9 C11 N7 C9 97.0(5) . . . . ?
N8 C9 N7 C7 111.6(4) . . . . ?
C8 C9 N7 C7 -0.3(4) . . . . ?
N8 C9 N7 C11 -83.1(5) . . . . ?
C8 C9 N7 C11 165.0(4) . . . . ?
O8 C10 N8 C9 -178.9(4) . . . . ?
N6 C10 N8 C9 -1.2(5) . . . . ?
O8 C10 N8 C12 8.2(6) . . . . ?
N6 C10 N8 C12 -174.2(3) . . . . ?
N7 C9 N8 C10 -109.7(4) . . . . ?
C8 C9 N8 C10 2.2(4) . . . . ?
N7 C9 N8 C12 63.0(5) . . . . ?
C8 C9 N8 C12 174.9(3) . . . . ?
N10 C12 N8 C10 96.1(4) . . . . ?
N10 C12 N8 C9 -76.0(5) . . . . ?
O3 C13 N9 C11 6.6(7) . . . . ?
N11 C13 N9 C11 -176.7(4) . . . . ?
O3 C13 N9 C14 -176.3(5) . . . . ?
N11 C13 N9 C14 0.5(5) . . . . ?
N7 C11 N9 C13 101.1(5) . . . . ?
N7 C11 N9 C14 -75.8(5) . . . . ?
N10 C14 N9 C13 -110.3(4) . . . . ?
C16 C14 N9 C13 1.5(5) . . . . ?
N10 C14 N9 C11 66.9(5) . . . . ?
C16 C14 N9 C11 178.7(4) . . . . ?
O9 C15 N10 C14 168.3(4) . . . . ?
N12 C15 N10 C14 -11.5(4) . . . . ?
O9 C15 N10 C12 15.4(6) . . . . ?
N12 C15 N10 C12 -164.4(3) . . . . ?
N9 C14 N10 C15 120.5(4) . . . . ?
C16 C14 N10 C15 9.3(4) . . . . ?
N9 C14 N10 C12 -86.9(4) . . . . ?
C16 C14 N10 C12 161.9(3) . . . . ?
N8 C12 N10 C15 -111.4(4) . . . . ?
N8 C12 N10 C14 98.3(4) . . . . ?
O3 C13 N11 C16 174.2(5) . . . . ?
N9 C13 N11 C16 -2.5(5) . . . . ?
O3 C13 N11 C17 1.9(8) . . . . ?
N9 C13 N11 C17 -174.8(4) . . . . ?
N12 C16 N11 C13 114.9(4) . . . . ?
C14 C16 N11 C13 3.3(5) . . . . ?
N12 C16 N11 C17 -72.9(5) . . . . ?
C14 C16 N11 C17 175.5(4) . . . . ?
N13 C17 N11 C13 -107.2(5) . . . . ?
N13 C17 N11 C16 81.3(6) . . . . ?
O9 C15 N12 C18 -5.9(7) . . . . ?
N10 C15 N12 C18 173.9(4) . . . . ?
O9 C15 N12 C16 -170.9(4) . . . . ?
N10 C15 N12 C16 8.8(5) . . . . ?
N14 C18 N12 C15 106.2(5) . . . . ?
N14 C18 N12 C16 -90.4(5) . . . . ?
N11 C16 N12 C15 -114.7(4) . . . . ?
C14 C16 N12 C15 -2.9(5) . . . . ?
N11 C16 N12 C18 80.4(5) . . . . ?
C14 C16 N12 C18 -167.9(4) . . . . ?
O4 C19 N13 C17 -7.9(7) . . . . ?
N15 C19 N13 C17 171.6(4) . . . . ?
O4 C19 N13 C20 -179.3(4) . . . . ?
N15 C19 N13 C20 0.2(5) . . . . ?
N11 C17 N13 C19 99.0(5) . . . . ?
N11 C17 N13 C20 -90.6(6) . . . . ?
N14 C20 N13 C19 -106.8(4) . . . . ?
C22 C20 N13 C19 3.5(5) . . . . ?
N14 C20 N13 C17 82.0(6) . . . . ?
C22 C20 N13 C17 -167.7(4) . . . . ?
O10 C21 N14 C18 2.0(7) . . . . ?
N16 C21 N14 C18 -175.7(4) . . . . ?
O10 C21 N14 C20 169.1(4) . . . . ?
N16 C21 N14 C20 -8.5(5) . . . . ?
N12 C18 N14 C21 -111.3(5) . . . . ?
N12 C18 N14 C20 82.7(5) . . . . ?
N13 C20 N14 C21 119.6(4) . . . . ?
C22 C20 N14 C21 8.6(5) . . . . ?
N13 C20 N14 C18 -73.1(5) . . . . ?
C22 C20 N14 C18 175.9(4) . . . . ?
O4 C19 N15 C22 175.2(4) . . . . ?
N13 C19 N15 C22 -4.3(5) . . . . ?
O4 C19 N15 C23 16.4(7) . . . . ?
N13 C19 N15 C23 -163.2(4) . . . . ?
N16 C22 N15 C19 118.5(4) . . . . ?
C20 C22 N15 C19 6.2(5) . . . . ?
N16 C22 N15 C23 -82.5(5) . . . . ?
C20 C22 N15 C23 165.2(4) . . . . ?
N17 C23 N15 C19 -114.3(5) . . . . ?
N17 C23 N15 C22 88.8(5) . . . . ?
O10 C21 N16 C24 -3.5(7) . . . . ?
N14 C21 N16 C24 174.1(4) . . . . ?
O10 C21 N16 C22 -173.2(4) . . . . ?
N14 C21 N16 C22 4.5(5) . . . . ?
N18 C24 N16 C21 107.5(5) . . . . ?
N18 C24 N16 C22 -84.0(5) . . . . ?
N15 C22 N16 C21 -110.6(4) . . . . ?
C20 C22 N16 C21 0.9(5) . . . . ?
N15 C22 N16 C24 79.8(5) . . . . ?
C20 C22 N16 C24 -168.7(4) . . . . ?
O5 C25 N17 C23 -6.5(7) . . . . ?
N19 C25 N17 C23 171.0(4) . . . . ?
O5 C25 N17 C26 -171.1(5) . . . . ?
N19 C25 N17 C26 6.4(5) . . . . ?
N15 C23 N17 C25 112.1(5) . . . . ?
N15 C23 N17 C26 -85.2(5) . . . . ?
N18 C26 N17 C25 -120.3(4) . . . . ?
C27 C26 N17 C25 -7.9(5) . . . . ?
N18 C26 N17 C23 75.5(5) . . . . ?
C27 C26 N17 C23 -172.1(4) . . . . ?
O11 C28 N18 C24 1.2(7) . . . . ?
N20 C28 N18 C24 -177.3(3) . . . . ?
O11 C28 N18 C26 176.2(4) . . . . ?
N20 C28 N18 C26 -2.3(5) . . . . ?
N16 C24 N18 C28 -101.5(5) . . . . ?
N16 C24 N18 C26 84.2(5) . . . . ?
N17 C26 N18 C28 108.9(4) . . . . ?
C27 C26 N18 C28 -3.0(4) . . . . ?
N17 C26 N18 C24 -76.2(5) . . . . ?
C27 C26 N18 C24 171.9(4) . . . . ?
O5 C25 N19 C27 175.7(4) . . . . ?
N17 C25 N19 C27 -1.9(5) . . . . ?
O5 C25 N19 C29 -0.2(7) . . . . ?
N17 C25 N19 C29 -177.7(4) . . . . ?
N20 C27 N19 C25 108.7(4) . . . . ?
C26 C27 N19 C25 -3.0(5) . . . . ?
N20 C27 N19 C29 -75.6(5) . . . . ?
C26 C27 N19 C29 172.8(4) . . . . ?
N21 C29 N19 C25 -95.3(5) . . . . ?
N21 C29 N19 C27 89.4(5) . . . . ?
O11 C28 N20 C30 -3.1(6) . . . . ?
N18 C28 N20 C30 175.5(4) . . . . ?
O11 C28 N20 C27 -171.4(4) . . . . ?
N18 C28 N20 C27 7.1(5) . . . . ?
N22 C30 N20 C28 107.7(4) . . . . ?
N22 C30 N20 C27 -85.3(5) . . . . ?
N19 C27 N20 C28 -120.8(4) . . . . ?
C26 C27 N20 C28 -8.5(4) . . . . ?
N19 C27 N20 C30 71.0(5) . . . . ?
C26 C27 N20 C30 -176.7(4) . . . . ?
O6 C31 N21 C32 -173.2(4) . . . . ?
N23 C31 N21 C32 2.6(5) . . . . ?
O6 C31 N21 C29 3.7(7) . . . . ?
N23 C31 N21 C29 179.5(4) . . . . ?
N22 C32 N21 C31 -112.5(4) . . . . ?
C33 C32 N21 C31 0.0(4) . . . . ?
N22 C32 N21 C29 70.7(5) . . . . ?
C33 C32 N21 C29 -176.9(4) . . . . ?
N19 C29 N21 C31 99.9(5) . . . . ?
N19 C29 N21 C32 -83.5(5) . . . . ?
O12 C34 N22 C30 6.2(7) . . . . ?
N24 C34 N22 C30 -172.4(4) . . . . ?
O12 C34 N22 C32 175.5(4) . . . . ?
N24 C34 N22 C32 -3.1(5) . . . . ?
N20 C30 N22 C34 -101.7(5) . . . . ?
N20 C30 N22 C32 90.3(5) . . . . ?
N21 C32 N22 C34 115.2(4) . . . . ?
C33 C32 N22 C34 2.7(5) . . . . ?
N21 C32 N22 C30 -75.7(5) . . . . ?
C33 C32 N22 C30 171.8(4) . . . . ?
O6 C31 N23 C35 -2.0(6) . . . . ?
N21 C31 N23 C35 -177.7(4) . . . . ?
O6 C31 N23 C33 171.4(4) . . . . ?
N21 C31 N23 C33 -4.3(5) . . . . ?
N1 C35 N23 C31 -106.0(4) . . . . ?
N1 C35 N23 C33 81.3(5) . . . . ?
N24 C33 N23 C31 115.5(4) . . . . ?
C32 C33 N23 C31 4.1(4) . . . . ?
N24 C33 N23 C35 -71.1(5) . . . . ?
C32 C33 N23 C35 177.5(3) . . . . ?
O12 C34 N24 C33 -176.4(4) . . . . ?
N22 C34 N24 C33 2.2(5) . . . . ?
O12 C34 N24 C36 -8.8(7) . . . . ?
N22 C34 N24 C36 169.8(4) . . . . ?
N23 C33 N24 C34 -111.8(4) . . . . ?
C32 C33 N24 C34 -0.5(5) . . . . ?
N23 C33 N24 C36 81.0(5) . . . . ?
C32 C33 N24 C36 -167.7(4) . . . . ?
N2 C36 N24 C34 102.2(5) . . . . ?
N2 C36 N24 C33 -91.6(5) . . . . ?
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 0.152 0.235 0.311 102 16 ' '
2 -0.006 0.650 0.391 125 35 ' '
3 0.006 0.349 0.609 124 35 ' '
4 -0.152 0.765 0.689 100 16 ' '
5 0.214 0.548 0.913 71 18 ' '
6 0.286 0.048 0.587 72 18 ' '
7 0.348 0.735 0.189 100 16 ' '
8 0.506 0.150 0.109 125 35 ' '
9 0.494 0.849 0.891 124 35 ' '
10 0.652 0.265 0.811 102 16 ' '
11 0.714 0.952 0.413 71 18 ' '
12 0.786 0.452 0.087 71 18 ' '
