#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:18:37 +0100 (Sat 04 de Mar de 2023) $
#$Revision: 281449 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/61/7246157.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_7246157
loop_
_publ_author_name
'Chen, Kai'
'Zhu, Zhao-Qiang'
'Zhang, Ming-Hui'
'Yang, Xiang'
'Li, Jie'
'Chen, Chen'
'Redshaw, Carl'
_publ_section_title
;
 4,4′-Biphenyldisulfonic acid induced coordination polymers of
 symmetrical tetramethyl cucurbit[6]uril with alkaline-earth metals for
 detection of antibiotics
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              961
_journal_page_last               970
_journal_paper_doi               10.1039/D2CE01470J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C52 H51 N24 O22 S2 Sr'
_chemical_formula_weight         1515.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-31 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 101.101(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   20.282(5)
_cell_length_b                   15.713(5)
_cell_length_c                   24.849(5)
_cell_measurement_reflns_used    4671
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.11
_cell_measurement_theta_min      2.20
_cell_volume                     7771(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0580
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42735
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.542
_exptl_absorpt_coefficient_mu    0.828
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       lump
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.157
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         13681
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.1100
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7145
_reflns_number_total             13681
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01470j2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7246155--7246157.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246157
_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   0.832
_shelx_estimated_absorpt_t_max   0.886
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.74814(4) 0.99283(5) 1.00440(4) 0.0564(2) Uani 1 1 d . . . . .
O1 O 0.7025(3) 0.9554(3) 1.0976(3) 0.0654(16) Uani 1 1 d . . . . .
O2 O 0.6781(2) 0.8616(4) 0.9759(2) 0.0612(15) Uani 1 1 d . . . . .
O3 O 0.6062(3) 0.9613(4) 0.8576(3) 0.082(2) Uani 1 1 d . . . . .
O4 O 0.4328(3) 0.8373(4) 1.1375(3) 0.0772(19) Uani 1 1 d . . . . .
O5 O 0.4056(3) 0.7461(4) 1.0034(2) 0.0691(17) Uani 1 1 d . . . . .
O6 O 0.3369(3) 0.8442(4) 0.8849(2) 0.0629(15) Uani 1 1 d . . . . .
O7 O 0.7935(3) 0.9371(4) 0.9188(3) 0.0690(17) Uani 1 1 d . . . . .
O8 O 0.8321(3) 1.1362(4) 0.8800(2) 0.0697(17) Uani 1 1 d . . . . .
O9 O 0.9080(3) 1.2573(4) 0.9825(3) 0.088(2) Uani 1 1 d . . . . .
O10 O 1.0563(3) 0.8014(4) 0.8759(3) 0.092(2) Uani 1 1 d . . . . .
O11 O 1.0917(3) 0.9943(4) 0.8548(3) 0.0811(19) Uani 1 1 d . . . . .
O12 O 1.1788(3) 1.1289(4) 0.9549(3) 0.0693(17) Uani 1 1 d . . . . .
O13 O 0.1529(6) 1.0638(8) 0.6443(5) 0.180(3) Uani 1 1 d . U . . .
O14 O 0.1106(6) 1.0767(7) 0.7269(5) 0.162(3) Uani 1 1 d . U . . .
O15 O 0.0449(7) 0.9864(8) 0.6622(5) 0.202(3) Uani 1 1 d . U . . .
O16 O 0.3474(5) 0.4283(7) 0.8619(5) 0.154(2) Uani 1 1 d . U . . .
O17 O 0.3128(6) 0.3882(8) 0.7792(5) 0.190(3) Uani 1 1 d . U . . .
O18 O 0.4107(5) 0.4300(6) 0.7917(4) 0.143(2) Uani 1 1 d . U . . .
O1W O 0.7063(4) 1.0860(5) 0.9175(3) 0.113(3) Uani 1 1 d . . . . .
O2W O 0.7914(4) 1.0964(5) 1.0861(3) 0.107(3) Uani 1 1 d . . . . .
O3W O 0.6348(4) 1.0710(6) 1.0053(4) 0.141(4) Uani 1 1 d . . . . .
O4W O 0.8602(5) 1.0733(7) 0.9966(5) 0.169(5) Uani 1 1 d . . . . .
S1 S 0.1199(3) 1.0323(3) 0.6859(2) 0.1618(15) Uani 1 1 d . U . . .
S2 S 0.3619(2) 0.4465(3) 0.8142(2) 0.1378(12) Uani 1 1 d . U . . .
C1 C 0.6605(4) 1.0253(5) 1.1926(4) 0.061(2) Uani 1 1 d . . . . .
H1A H 0.702253 1.042287 1.182216 0.073 Uiso 1 1 calc R U . . .
H1B H 0.669841 1.014670 1.231819 0.073 Uiso 1 1 calc R U . . .
C2 C 0.5033(4) 0.9613(6) 1.2130(4) 0.067(2) Uani 1 1 d . . . . .
H2A H 0.457382 0.945487 1.214348 0.080 Uiso 1 1 calc R U . . .
H2B H 0.528351 0.962280 1.250412 0.080 Uiso 1 1 calc R U . . .
C3 C 0.6662(4) 0.9162(5) 1.1229(4) 0.051(2) Uani 1 1 d . . . . .
C4 C 0.6016(4) 0.8822(5) 1.1884(3) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.622697 0.870908 1.226609 0.068 Uiso 1 1 calc R U . . .
C5 C 0.4939(5) 0.8408(6) 1.1477(3) 0.059(2) Uani 1 1 d . . . . .
C6 C 0.6060(4) 0.8047(5) 1.1525(3) 0.058(2) Uani 1 1 d . . . . .
H6 H 0.626303 0.756185 1.174392 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6746(4) 0.7788(5) 1.0786(3) 0.057(2) Uani 1 1 d . . . . .
H7A H 0.685244 0.724254 1.096384 0.068 Uiso 1 1 calc R U . . .
H7B H 0.716180 0.803405 1.072050 0.068 Uiso 1 1 calc R U . . .
C8 C 0.5142(4) 0.7136(5) 1.0950(4) 0.062(2) Uani 1 1 d . . . . .
H8A H 0.541051 0.665114 1.110219 0.074 Uiso 1 1 calc R U . . .
H8B H 0.467897 0.701775 1.097263 0.074 Uiso 1 1 calc R U . . .
C9 C 0.6374(4) 0.8040(5) 0.9795(3) 0.0483(19) Uani 1 1 d . . . . .
C10 C 0.5780(4) 0.7010(5) 1.0174(4) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.595468 0.644833 1.030034 0.071 Uiso 1 1 calc R U . . .
C11 C 0.4639(4) 0.7324(5) 0.9970(4) 0.056(2) Uani 1 1 d . . . . .
C12 C 0.5536(4) 0.7035(5) 0.9544(4) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.560682 0.649031 0.937165 0.069 Uiso 1 1 calc R U . . .
C13 C 0.5970(4) 0.7875(6) 0.8811(4) 0.067(2) Uani 1 1 d . . . . .
H13A H 0.639286 0.815831 0.880223 0.080 Uiso 1 1 calc R U . . .
H13B H 0.597476 0.733484 0.862286 0.080 Uiso 1 1 calc R U . . .
C14 C 0.4364(4) 0.7159(5) 0.8966(3) 0.058(2) Uani 1 1 d . . . . .
H14A H 0.392156 0.704750 0.904358 0.070 Uiso 1 1 calc R U . . .
H14B H 0.449135 0.666903 0.877072 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5540(5) 0.9234(6) 0.8414(3) 0.065(2) Uani 1 1 d . . . . .
C16 C 0.4771(4) 0.8080(5) 0.8237(3) 0.0499(19) Uani 1 1 d . . . . .
C17 C 0.4453(4) 0.8909(6) 0.7938(3) 0.057(2) Uani 1 1 d . . . . .
C18 C 0.3816(4) 0.8470(5) 0.8581(3) 0.0492(19) Uani 1 1 d . . . . .
C19 C 0.4842(5) 0.7312(7) 0.7864(4) 0.090(3) Uani 1 1 d . . . . .
H19A H 0.506656 0.685503 0.808255 0.135 Uiso 1 1 calc R U . . .
H19B H 0.509886 0.747657 0.759480 0.135 Uiso 1 1 calc R U . . .
H19C H 0.440395 0.712643 0.768361 0.135 Uiso 1 1 calc R U . . .
C20 C 0.4235(5) 0.8834(7) 0.7310(3) 0.080(3) Uani 1 1 d . . . . .
H20A H 0.399745 0.933926 0.716837 0.119 Uiso 1 1 calc R U . . .
H20B H 0.394723 0.834840 0.722226 0.119 Uiso 1 1 calc R U . . .
H20C H 0.462547 0.876733 0.714790 0.119 Uiso 1 1 calc R U . . .
C21 C 0.8218(4) 0.7636(5) 0.9525(5) 0.077(3) Uani 1 1 d . . . . .
H21A H 0.780199 0.789805 0.957849 0.093 Uiso 1 1 calc R U . . .
H21B H 0.811560 0.705439 0.940686 0.093 Uiso 1 1 calc R U . . .
C22 C 0.9803(5) 0.6936(5) 0.9369(5) 0.081(3) Uani 1 1 d . . . . .
H22A H 0.954048 0.642208 0.927985 0.097 Uiso 1 1 calc R U . . .
H22B H 1.026397 0.680598 0.934491 0.097 Uiso 1 1 calc R U . . .
C23 C 0.8280(4) 0.8909(6) 0.8957(4) 0.062(2) Uani 1 1 d . . . . .
C24 C 0.8843(4) 0.7711(6) 0.8736(4) 0.073(3) Uani 1 1 d . . . . .
H24 H 0.863516 0.718644 0.857055 0.088 Uiso 1 1 calc R U . . .
C25 C 0.9952(5) 0.8034(6) 0.8692(4) 0.071(3) Uani 1 1 d . . . . .
C26 C 0.8851(4) 0.8398(7) 0.8306(4) 0.079(3) Uani 1 1 d . . . . .
H26 H 0.859959 0.821927 0.794636 0.094 Uiso 1 1 calc R U . . .
C27 C 0.8289(4) 0.9845(7) 0.8175(4) 0.079(3) Uani 1 1 d . . . . .
H27A H 0.816111 0.965165 0.779808 0.095 Uiso 1 1 calc R U . . .
H27B H 0.788791 1.005929 0.828668 0.095 Uiso 1 1 calc R U . . .
C28 C 0.9819(5) 0.9059(7) 0.7941(4) 0.086(3) Uani 1 1 d . . . . .
H28 H 0.997893 0.884889 0.763990 0.103 Uiso 1 1 calc R U . . .
C29 C 0.8734(4) 1.1231(6) 0.8507(4) 0.061(2) Uani 1 1 d . . . . .
C30 C 0.9296(4) 1.0577(7) 0.7884(4) 0.074(3) Uani 1 1 d . . . . .
C31 C 1.0386(5) 1.0324(6) 0.8346(4) 0.069(3) Uani 1 1 d . . . . .
C32 C 0.9644(4) 1.1440(7) 0.8070(4) 0.077(3) Uani 1 1 d . . . . .
C33 C 0.9012(6) 1.0491(9) 0.7256(4) 0.128(5) Uani 1 1 d . . . . .
H33A H 0.881163 0.993927 0.718118 0.191 Uiso 1 1 calc R U . . .
H33B H 0.937164 1.055636 0.705808 0.191 Uiso 1 1 calc R U . . .
H33C H 0.867996 1.092254 0.714301 0.191 Uiso 1 1 calc R U . . .
C34 C 0.9715(5) 1.2070(8) 0.7619(5) 0.119(5) Uani 1 1 d . . . . .
H34A H 0.927757 1.223499 0.742577 0.178 Uiso 1 1 calc R U . . .
H34B H 0.995882 1.180768 0.736766 0.178 Uiso 1 1 calc R U . . .
H34C H 0.995464 1.256399 0.777844 0.178 Uiso 1 1 calc R U . . .
C35 C 0.9298(4) 1.2598(6) 0.8718(5) 0.082(3) Uani 1 1 d . . . . .
H35A H 0.941246 1.302793 0.847079 0.098 Uiso 1 1 calc R U . . .
H35B H 0.887065 1.275721 0.880805 0.098 Uiso 1 1 calc R U . . .
C36 C 1.0866(5) 1.1716(6) 0.8554(4) 0.080(3) Uani 1 1 d . . . . .
H36A H 1.085846 1.217762 0.829398 0.096 Uiso 1 1 calc R U . . .
H36B H 1.127142 1.138848 0.855625 0.096 Uiso 1 1 calc R U . . .
C37 C 0.9633(4) 1.2658(5) 0.9719(5) 0.072(3) Uani 1 1 d . . . . .
C38 C 1.0498(5) 1.2797(5) 0.9223(5) 0.080(3) Uani 1 1 d . . . . .
H38 H 1.055196 1.328802 0.899229 0.095 Uiso 1 1 calc R U . . .
C39 C 1.1369(4) 1.1858(6) 0.9549(4) 0.064(2) Uani 1 1 d . . . . .
C40 C 1.0774(4) 1.2986(5) 0.9828(5) 0.072(3) Uani 1 1 d . . . . .
H40 H 1.093459 1.357433 0.988270 0.086 Uiso 1 1 calc R U . . .
C41 C 0.1694(5) 0.9396(8) 0.7121(5) 0.085(2) Uani 1 1 d . U . . .
C42 C 0.2070(5) 0.9017(6) 0.6785(4) 0.081(3) Uani 1 1 d . . . . .
H42 H 0.210893 0.926589 0.645328 0.098 Uiso 1 1 calc R U . . .
C43 C 0.2397(4) 0.8247(5) 0.6952(4) 0.064(2) Uani 1 1 d . . . . .
H43 H 0.265967 0.799243 0.672950 0.077 Uiso 1 1 calc R U . . .
C44 C 0.2338(3) 0.7860(5) 0.7437(3) 0.0424(18) Uani 1 1 d . . . . .
C45 C 0.1949(4) 0.8288(5) 0.7748(4) 0.063(2) Uani 1 1 d . . . . .
H45 H 0.189593 0.804632 0.807859 0.076 Uiso 1 1 calc R U . . .
C46 C 0.1635(4) 0.9056(6) 0.7595(5) 0.074(3) Uani 1 1 d . . . . .
H46 H 0.138734 0.932785 0.782231 0.089 Uiso 1 1 calc R U . . .
C47 C 0.2663(4) 0.7033(5) 0.7607(3) 0.0487(19) Uani 1 1 d . . . . .
C48 C 0.2966(4) 0.6549(5) 0.7254(4) 0.057(2) Uani 1 1 d . . . . .
H48 H 0.297328 0.675719 0.690519 0.069 Uiso 1 1 calc R U . . .
C49 C 0.3259(4) 0.5758(6) 0.7409(4) 0.067(3) Uani 1 1 d . . . . .
H49 H 0.345199 0.543728 0.716520 0.081 Uiso 1 1 calc R U . . .
C50 C 0.3253(5) 0.5478(7) 0.7912(5) 0.086(3) Uani 1 1 d . U . . .
C51 C 0.2967(5) 0.5915(6) 0.8277(4) 0.080(3) Uani 1 1 d . U . . .
H51 H 0.296433 0.568915 0.862271 0.096 Uiso 1 1 calc R U . . .
C52 C 0.2670(5) 0.6720(5) 0.8126(4) 0.068(2) Uani 1 1 d . . . . .
H52 H 0.248270 0.703398 0.837631 0.082 Uiso 1 1 calc R U . . .
N1 N 0.6378(3) 0.9476(4) 1.1647(3) 0.0548(17) Uani 1 1 d . . . . .
N2 N 0.5314(3) 0.8971(5) 1.1833(3) 0.0607(19) Uani 1 1 d . . . . .
N3 N 0.6475(3) 0.8332(4) 1.1149(3) 0.0520(17) Uani 1 1 d . . . . .
N4 N 0.5366(3) 0.7881(4) 1.1279(3) 0.0564(18) Uani 1 1 d . . . . .
N5 N 0.6300(3) 0.7650(4) 1.0263(3) 0.0549(17) Uani 1 1 d . . . . .
N6 N 0.5187(3) 0.7224(4) 1.0383(3) 0.0545(17) Uani 1 1 d . . . . .
N7 N 0.5936(3) 0.7707(4) 0.9374(3) 0.0531(17) Uani 1 1 d . . . . .
N8 N 0.4833(3) 0.7243(4) 0.9477(3) 0.0543(17) Uani 1 1 d . . . . .
N9 N 0.5435(3) 0.8385(5) 0.8513(3) 0.0589(18) Uani 1 1 d . . . . .
N10 N 0.4324(3) 0.7895(4) 0.8611(3) 0.0498(16) Uani 1 1 d . . . . .
N11 N 0.4970(3) 0.9548(5) 0.8091(3) 0.0592(18) Uani 1 1 d . . . . .
N12 N 0.3871(3) 0.9047(4) 0.8188(3) 0.0540(17) Uani 1 1 d . . . . .
N13 N 0.8454(3) 0.8083(5) 0.9094(3) 0.066(2) Uani 1 1 d . . . . .
N14 N 0.9550(4) 0.7586(5) 0.8965(4) 0.072(2) Uani 1 1 d . . . . .
N15 N 0.8536(3) 0.9127(5) 0.8515(3) 0.065(2) Uani 1 1 d . . . . .
N16 N 0.9557(4) 0.8517(5) 0.8297(4) 0.075(2) Uani 1 1 d . . . . .
N17 N 0.8762(4) 1.0533(5) 0.8194(3) 0.069(2) Uani 1 1 d . . . . .
N18 N 0.9828(4) 0.9953(6) 0.8063(3) 0.070(2) Uani 1 1 d . . . . .
N19 N 0.9214(4) 1.1789(5) 0.8428(3) 0.069(2) Uani 1 1 d . . . . .
N20 N 1.0302(3) 1.1186(5) 0.8375(3) 0.068(2) Uani 1 1 d . . . . .
N21 N 0.9793(3) 1.2612(5) 0.9206(4) 0.071(2) Uani 1 1 d . . . . .
N22 N 1.0890(3) 1.2075(4) 0.9099(4) 0.068(2) Uani 1 1 d . . . . .
N23 N 1.0217(4) 1.2832(4) 1.0091(4) 0.073(2) Uani 1 1 d . . . . .
N24 N 1.1323(3) 1.2381(4) 0.9960(4) 0.070(2) 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
O12 Sr1 O2 75.39(18) 3_777 . ?
O12 Sr1 O3W 143.9(2) 3_777 . ?
O2 Sr1 O3W 86.5(3) . . ?
O12 Sr1 O1W 146.4(2) 3_777 . ?
O2 Sr1 O1W 98.6(2) . . ?
O3W Sr1 O1W 66.2(3) . . ?
O12 Sr1 O2W 94.4(2) 3_777 . ?
O2 Sr1 O2W 144.2(2) . . ?
O3W Sr1 O2W 82.2(3) . . ?
O1W Sr1 O2W 107.4(3) . . ?
O12 Sr1 O7 78.5(2) 3_777 . ?
O2 Sr1 O7 76.48(18) . . ?
O3W Sr1 O7 127.7(3) . . ?
O1W Sr1 O7 68.0(2) . . ?
O2W Sr1 O7 135.9(2) . . ?
O12 Sr1 O4W 86.8(3) 3_777 . ?
O2 Sr1 O4W 144.7(3) . . ?
O3W Sr1 O4W 123.2(3) . . ?
O1W Sr1 O4W 79.5(3) . . ?
O2W Sr1 O4W 66.1(3) . . ?
O7 Sr1 O4W 70.1(2) . . ?
O12 Sr1 O1 76.31(18) 3_777 . ?
O2 Sr1 O1 78.26(18) . . ?
O3W Sr1 O1 69.5(2) . . ?
O1W Sr1 O1 135.7(2) . . ?
O2W Sr1 O1 66.0(2) . . ?
O7 Sr1 O1 147.97(18) . . ?
O4W Sr1 O1 127.3(3) . . ?
C3 O1 Sr1 152.3(6) . . ?
C9 O2 Sr1 157.2(6) . . ?
C23 O7 Sr1 153.9(7) . . ?
C39 O12 Sr1 154.9(7) . 3_777 ?
O14 S1 O13 123.5(9) . . ?
O14 S1 O15 104.4(8) . . ?
O13 S1 O15 114.5(8) . . ?
O14 S1 C41 107.9(7) . . ?
O13 S1 C41 103.5(7) . . ?
O15 S1 C41 100.4(6) . . ?
O18 S2 O16 133.9(8) . . ?
O18 S2 O17 96.1(7) . . ?
O16 S2 O17 98.8(8) . . ?
O18 S2 C50 110.6(7) . . ?
O16 S2 C50 109.4(7) . . ?
O17 S2 C50 99.7(6) . . ?
N1 C1 N12 114.1(6) . 3_677 ?
N11 C2 N2 115.1(7) 3_677 . ?
O1 C3 N3 125.7(8) . . ?
O1 C3 N1 126.3(8) . . ?
N3 C3 N1 108.0(7) . . ?
N2 C4 N1 114.9(6) . . ?
N2 C4 C6 104.5(7) . . ?
N1 C4 C6 103.8(7) . . ?
O4 C5 N4 126.3(9) . . ?
O4 C5 N2 125.4(9) . . ?
N4 C5 N2 108.3(8) . . ?
N3 C6 N4 115.0(7) . . ?
N3 C6 C4 103.9(6) . . ?
N4 C6 C4 103.3(7) . . ?
N3 C7 N5 114.0(6) . . ?
N6 C8 N4 113.8(6) . . ?
O2 C9 N7 125.4(8) . . ?
O2 C9 N5 125.5(7) . . ?
N7 C9 N5 109.1(7) . . ?
N6 C10 N5 114.8(7) . . ?
N6 C10 C12 103.4(6) . . ?
N5 C10 C12 102.6(7) . . ?
O5 C11 N8 125.5(8) . . ?
O5 C11 N6 125.3(9) . . ?
N8 C11 N6 109.2(8) . . ?
N8 C12 N7 113.6(6) . . ?
N8 C12 C10 103.8(7) . . ?
N7 C12 C10 103.0(6) . . ?
N9 C13 N7 115.5(7) . . ?
N8 C14 N10 114.4(6) . . ?
O3 C15 N11 127.1(9) . . ?
O3 C15 N9 124.7(9) . . ?
N11 C15 N9 108.2(8) . . ?
N10 C16 N9 113.4(6) . . ?
N10 C16 C19 111.8(7) . . ?
N9 C16 C19 110.7(7) . . ?
N10 C16 C17 102.7(6) . . ?
N9 C16 C17 101.9(6) . . ?
C19 C16 C17 116.0(7) . . ?
N11 C17 N12 112.9(7) . . ?
N11 C17 C20 111.8(7) . . ?
N12 C17 C20 110.3(7) . . ?
N11 C17 C16 103.8(6) . . ?
N12 C17 C16 102.3(6) . . ?
C20 C17 C16 115.3(7) . . ?
O6 C18 N12 126.0(8) . . ?
O6 C18 N10 125.3(8) . . ?
N12 C18 N10 108.6(7) . . ?
N24 C21 N13 115.0(7) 3_777 . ?
N23 C22 N14 114.1(7) 3_777 . ?
O7 C23 N15 125.3(9) . . ?
O7 C23 N13 126.0(10) . . ?
N15 C23 N13 108.8(8) . . ?
N13 C24 N14 115.9(8) . . ?
N13 C24 C26 103.3(8) . . ?
N14 C24 C26 103.2(8) . . ?
O10 C25 N14 127.8(10) . . ?
O10 C25 N16 123.5(11) . . ?
N14 C25 N16 108.7(8) . . ?
N16 C26 N15 113.9(8) . . ?
N16 C26 C24 104.3(8) . . ?
N15 C26 C24 104.0(8) . . ?
N17 C27 N15 114.5(7) . . ?
N16 C28 N18 116.7(8) . . ?
O8 C29 N19 124.7(9) . . ?
O8 C29 N17 125.9(9) . . ?
N19 C29 N17 109.3(8) . . ?
N17 C30 N18 112.9(8) . . ?
N17 C30 C32 103.1(8) . . ?
N18 C30 C32 103.1(7) . . ?
N17 C30 C33 111.1(8) . . ?
N18 C30 C33 110.7(8) . . ?
C32 C30 C33 115.6(9) . . ?
O11 C31 N18 125.2(9) . . ?
O11 C31 N20 124.0(9) . . ?
N18 C31 N20 110.8(8) . . ?
N20 C32 N19 112.3(8) . . ?
N20 C32 C34 110.6(8) . . ?
N19 C32 C34 110.8(8) . . ?
N20 C32 C30 103.5(8) . . ?
N19 C32 C30 102.6(8) . . ?
C34 C32 C30 116.7(9) . . ?
N21 C35 N19 115.7(7) . . ?
N20 C36 N22 113.7(8) . . ?
O9 C37 N21 126.2(9) . . ?
O9 C37 N23 126.0(11) . . ?
N21 C37 N23 107.8(8) . . ?
N21 C38 N22 114.5(7) . . ?
N21 C38 C40 103.9(8) . . ?
N22 C38 C40 104.4(8) . . ?
O12 C39 N24 126.7(9) . . ?
O12 C39 N22 124.0(10) . . ?
N24 C39 N22 109.2(8) . . ?
N23 C40 N24 115.2(8) . . ?
N23 C40 C38 104.0(7) . . ?
N24 C40 C38 102.3(8) . . ?
C46 C41 C42 121.6(11) . . ?
C46 C41 S1 120.4(8) . . ?
C42 C41 S1 117.7(9) . . ?
C41 C42 C43 118.8(10) . . ?
C44 C43 C42 121.6(9) . . ?
C43 C44 C45 115.5(7) . . ?
C43 C44 C47 121.9(7) . . ?
C45 C44 C47 122.6(7) . . ?
C44 C45 C46 123.6(9) . . ?
C41 C46 C45 118.9(10) . . ?
C52 C47 C48 118.0(7) . . ?
C52 C47 C44 120.2(8) . . ?
C48 C47 C44 121.8(7) . . ?
C47 C48 C49 122.0(8) . . ?
C50 C49 C48 118.2(10) . . ?
C49 C50 C51 123.1(11) . . ?
C49 C50 S2 121.0(9) . . ?
C51 C50 S2 115.9(9) . . ?
C50 C51 C52 119.3(10) . . ?
C47 C52 C51 119.5(9) . . ?
C3 N1 C1 121.9(7) . . ?
C3 N1 C4 111.7(7) . . ?
C1 N1 C4 123.2(7) . . ?
C5 N2 C4 111.8(8) . . ?
C5 N2 C2 124.0(8) . . ?
C4 N2 C2 124.2(7) . . ?
C3 N3 C7 122.4(7) . . ?
C3 N3 C6 112.4(7) . . ?
C7 N3 C6 124.6(7) . . ?
C5 N4 C6 111.9(7) . . ?
C5 N4 C8 123.0(7) . . ?
C6 N4 C8 123.9(7) . . ?
C9 N5 C10 112.6(7) . . ?
C9 N5 C7 123.5(6) . . ?
C10 N5 C7 123.6(7) . . ?
C11 N6 C8 123.4(7) . . ?
C11 N6 C10 111.8(7) . . ?
C8 N6 C10 123.2(7) . . ?
C9 N7 C13 122.5(7) . . ?
C9 N7 C12 112.6(7) . . ?
C13 N7 C12 123.6(7) . . ?
C11 N8 C12 111.7(7) . . ?
C11 N8 C14 123.0(7) . . ?
C12 N8 C14 123.5(7) . . ?
C15 N9 C13 120.3(7) . . ?
C15 N9 C16 113.0(7) . . ?
C13 N9 C16 126.4(7) . . ?
C18 N10 C14 121.2(7) . . ?
C18 N10 C16 113.1(7) . . ?
C14 N10 C16 125.6(7) . . ?
C15 N11 C2 120.0(7) . 3_677 ?
C15 N11 C17 113.1(7) . . ?
C2 N11 C17 126.1(7) 3_677 . ?
C18 N12 C17 113.3(7) . . ?
C18 N12 C1 120.3(7) . 3_677 ?
C17 N12 C1 126.4(7) . 3_677 ?
C23 N13 C24 112.4(9) . . ?
C23 N13 C21 122.8(8) . . ?
C24 N13 C21 124.7(8) . . ?
C25 N14 C24 112.3(9) . . ?
C25 N14 C22 123.0(8) . . ?
C24 N14 C22 123.8(9) . . ?
C23 N15 C27 122.1(7) . . ?
C23 N15 C26 110.9(8) . . ?
C27 N15 C26 122.2(9) . . ?
C25 N16 C28 123.2(9) . . ?
C25 N16 C26 111.1(9) . . ?
C28 N16 C26 125.7(9) . . ?
C29 N17 C27 121.7(8) . . ?
C29 N17 C30 112.8(9) . . ?
C27 N17 C30 125.5(8) . . ?
C31 N18 C28 120.6(8) . . ?
C31 N18 C30 111.5(9) . . ?
C28 N18 C30 127.8(8) . . ?
C29 N19 C35 120.9(8) . . ?
C29 N19 C32 111.9(8) . . ?
C35 N19 C32 126.9(9) . . ?
C31 N20 C36 119.9(8) . . ?
C31 N20 C32 110.8(9) . . ?
C36 N20 C32 127.3(8) . . ?
C37 N21 C35 122.6(8) . . ?
C37 N21 C38 111.7(9) . . ?
C35 N21 C38 124.0(9) . . ?
C39 N22 C38 110.6(9) . . ?
C39 N22 C36 123.4(8) . . ?
C38 N22 C36 125.2(8) . . ?
C37 N23 C22 121.0(8) . 3_777 ?
C37 N23 C40 112.3(9) . . ?
C22 N23 C40 124.3(8) 3_777 . ?
C39 N24 C21 123.2(7) . 3_777 ?
C39 N24 C40 113.4(8) . . ?
C21 N24 C40 123.4(8) 3_777 . ?
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 O12 2.510(6) 3_777 ?
Sr1 O2 2.528(6) . ?
Sr1 O3W 2.610(7) . ?
Sr1 O1W 2.611(7) . ?
Sr1 O2W 2.617(7) . ?
Sr1 O7 2.625(6) . ?
Sr1 O4W 2.640(8) . ?
Sr1 O1 2.719(6) . ?
O1 C3 1.222(9) . ?
O2 C9 1.239(9) . ?
O3 C15 1.214(10) . ?
O4 C5 1.216(10) . ?
O5 C11 1.241(10) . ?
O6 C18 1.226(9) . ?
O7 C23 1.224(10) . ?
O8 C29 1.229(10) . ?
O9 C37 1.208(11) . ?
O10 C25 1.218(10) . ?
O11 C31 1.250(10) . ?
O12 C39 1.233(10) . ?
O13 S1 1.424(12) . ?
O14 S1 1.280(11) . ?
O15 S1 1.684(13) . ?
O16 S2 1.306(10) . ?
O17 S2 1.502(12) . ?
O18 S2 1.255(10) . ?
S1 C41 1.817(13) . ?
S2 C50 1.802(12) . ?
C1 N1 1.435(10) . ?
C1 N12 1.455(10) 3_677 ?
C2 N11 1.427(10) 3_677 ?
C2 N2 1.432(11) . ?
C3 N3 1.364(9) . ?
C3 N1 1.373(10) . ?
C4 N2 1.424(10) . ?
C4 N1 1.452(9) . ?
C4 C6 1.521(12) . ?
C5 N4 1.357(11) . ?
C5 N2 1.373(10) . ?
C6 N3 1.445(10) . ?
C6 N4 1.447(9) . ?
C7 N3 1.425(10) . ?
C7 N5 1.449(9) . ?
C8 N6 1.435(10) . ?
C8 N4 1.451(10) . ?
C9 N7 1.341(9) . ?
C9 N5 1.349(10) . ?
C10 N6 1.438(10) . ?
C10 N5 1.442(9) . ?
C10 C12 1.551(12) . ?
C11 N8 1.362(11) . ?
C11 N6 1.371(10) . ?
C12 N8 1.440(9) . ?
C12 N7 1.442(10) . ?
C13 N9 1.436(10) . ?
C13 N7 1.438(11) . ?
C14 N8 1.440(10) . ?
C14 N10 1.447(10) . ?
C15 N11 1.365(11) . ?
C15 N9 1.381(11) . ?
C16 N10 1.447(10) . ?
C16 N9 1.468(9) . ?
C16 C19 1.545(11) . ?
C16 C17 1.576(11) . ?
C17 N11 1.449(10) . ?
C17 N12 1.453(10) . ?
C17 C20 1.542(11) . ?
C18 N12 1.353(10) . ?
C18 N10 1.361(10) . ?
C21 N24 1.431(12) 3_777 ?
C21 N13 1.437(12) . ?
C22 N23 1.398(12) 3_777 ?
C22 N14 1.456(12) . ?
C23 N15 1.347(11) . ?
C23 N13 1.371(11) . ?
C24 N13 1.423(11) . ?
C24 N14 1.451(10) . ?
C24 C26 1.521(14) . ?
C25 N14 1.354(12) . ?
C25 N16 1.370(12) . ?
C26 N16 1.450(11) . ?
C26 N15 1.455(11) . ?
C27 N17 1.441(12) . ?
C27 N15 1.441(12) . ?
C28 N16 1.404(13) . ?
C28 N18 1.438(12) . ?
C29 N19 1.353(11) . ?
C29 N17 1.352(11) . ?
C30 N17 1.445(11) . ?
C30 N18 1.463(11) . ?
C30 C32 1.557(14) . ?
C30 C33 1.561(13) . ?
C31 N18 1.345(11) . ?
C31 N20 1.369(11) . ?
C32 N20 1.458(10) . ?
C32 N19 1.466(11) . ?
C32 C34 1.524(12) . ?
C35 N21 1.418(12) . ?
C35 N19 1.454(12) . ?
C36 N20 1.415(12) . ?
C36 N22 1.458(12) . ?
C37 N21 1.375(13) . ?
C37 N23 1.382(11) . ?
C38 N21 1.451(11) . ?
C38 N22 1.454(11) . ?
C38 C40 1.530(14) . ?
C39 N24 1.328(12) . ?
C39 N22 1.375(11) . ?
C40 N23 1.431(11) . ?
C40 N24 1.453(10) . ?
C41 C46 1.320(13) . ?
C41 C42 1.369(13) . ?
C42 C43 1.403(12) . ?
C43 C44 1.375(11) . ?
C44 C45 1.379(11) . ?
C44 C47 1.482(10) . ?
C45 C46 1.383(11) . ?
C47 C52 1.378(11) . ?
C47 C48 1.389(11) . ?
C48 C49 1.399(11) . ?
C49 C50 1.327(13) . ?
C50 C51 1.354(14) . ?
C51 C52 1.420(12) . ?
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 O1 C3 N3 36.3(16) . . . . ?
Sr1 O1 C3 N1 -144.3(8) . . . . ?
N2 C4 C6 N3 124.2(6) . . . . ?
N1 C4 C6 N3 3.4(7) . . . . ?
N2 C4 C6 N4 3.8(8) . . . . ?
N1 C4 C6 N4 -117.0(6) . . . . ?
Sr1 O2 C9 N7 144.0(10) . . . . ?
Sr1 O2 C9 N5 -35.9(17) . . . . ?
N6 C10 C12 N8 -1.1(8) . . . . ?
N5 C10 C12 N8 -120.8(6) . . . . ?
N6 C10 C12 N7 117.6(6) . . . . ?
N5 C10 C12 N7 -2.1(7) . . . . ?
N10 C16 C17 N11 116.9(6) . . . . ?
N9 C16 C17 N11 -0.7(8) . . . . ?
C19 C16 C17 N11 -120.9(8) . . . . ?
N10 C16 C17 N12 -0.8(7) . . . . ?
N9 C16 C17 N12 -118.3(6) . . . . ?
C19 C16 C17 N12 121.4(8) . . . . ?
N10 C16 C17 C20 -120.5(7) . . . . ?
N9 C16 C17 C20 121.9(7) . . . . ?
C19 C16 C17 C20 1.7(10) . . . . ?
Sr1 O7 C23 N15 -149.2(9) . . . . ?
Sr1 O7 C23 N13 32.7(17) . . . . ?
N13 C24 C26 N16 127.1(7) . . . . ?
N14 C24 C26 N16 6.0(9) . . . . ?
N13 C24 C26 N15 7.4(8) . . . . ?
N14 C24 C26 N15 -113.7(7) . . . . ?
N17 C30 C32 N20 112.5(7) . . . . ?
N18 C30 C32 N20 -5.3(9) . . . . ?
C33 C30 C32 N20 -126.2(8) . . . . ?
N17 C30 C32 N19 -4.5(8) . . . . ?
N18 C30 C32 N19 -122.2(7) . . . . ?
C33 C30 C32 N19 116.8(8) . . . . ?
N17 C30 C32 C34 -125.8(8) . . . . ?
N18 C30 C32 C34 116.5(8) . . . . ?
C33 C30 C32 C34 -4.4(12) . . . . ?
Sr1 O12 C39 N24 40.9(18) 3_777 . . . ?
Sr1 O12 C39 N22 -142.9(10) 3_777 . . . ?
N21 C38 C40 N23 3.9(8) . . . . ?
N22 C38 C40 N23 -116.4(7) . . . . ?
N21 C38 C40 N24 124.1(7) . . . . ?
N22 C38 C40 N24 3.8(9) . . . . ?
O14 S1 C41 C46 31.5(12) . . . . ?
O13 S1 C41 C46 163.9(10) . . . . ?
O15 S1 C41 C46 -77.5(11) . . . . ?
O14 S1 C41 C42 -155.1(10) . . . . ?
O13 S1 C41 C42 -22.7(11) . . . . ?
O15 S1 C41 C42 95.9(10) . . . . ?
C46 C41 C42 C43 0.3(16) . . . . ?
S1 C41 C42 C43 -172.9(7) . . . . ?
C41 C42 C43 C44 1.1(14) . . . . ?
C42 C43 C44 C45 -1.2(12) . . . . ?
C42 C43 C44 C47 178.0(7) . . . . ?
C43 C44 C45 C46 -0.2(12) . . . . ?
C47 C44 C45 C46 -179.3(7) . . . . ?
C42 C41 C46 C45 -1.6(16) . . . . ?
S1 C41 C46 C45 171.5(7) . . . . ?
C44 C45 C46 C41 1.6(14) . . . . ?
C43 C44 C47 C52 171.2(8) . . . . ?
C45 C44 C47 C52 -9.7(11) . . . . ?
C43 C44 C47 C48 -9.1(10) . . . . ?
C45 C44 C47 C48 170.0(7) . . . . ?
C52 C47 C48 C49 1.4(12) . . . . ?
C44 C47 C48 C49 -178.4(7) . . . . ?
C47 C48 C49 C50 -1.2(13) . . . . ?
C48 C49 C50 C51 1.3(15) . . . . ?
C48 C49 C50 S2 179.9(6) . . . . ?
O18 S2 C50 C49 31.7(11) . . . . ?
O16 S2 C50 C49 -171.7(9) . . . . ?
O17 S2 C50 C49 -68.7(10) . . . . ?
O18 S2 C50 C51 -149.7(9) . . . . ?
O16 S2 C50 C51 6.9(11) . . . . ?
O17 S2 C50 C51 109.9(10) . . . . ?
C49 C50 C51 C52 -1.6(16) . . . . ?
S2 C50 C51 C52 179.8(7) . . . . ?
C48 C47 C52 C51 -1.6(12) . . . . ?
C44 C47 C52 C51 178.1(7) . . . . ?
C50 C51 C52 C47 1.7(14) . . . . ?
O1 C3 N1 C1 -15.4(12) . . . . ?
N3 C3 N1 C1 164.0(6) . . . . ?
O1 C3 N1 C4 -175.8(7) . . . . ?
N3 C3 N1 C4 3.6(8) . . . . ?
N12 C1 N1 C3 110.2(8) 3_677 . . . ?
N12 C1 N1 C4 -91.7(9) 3_677 . . . ?
N2 C4 N1 C3 -117.9(8) . . . . ?
C6 C4 N1 C3 -4.4(8) . . . . ?
N2 C4 N1 C1 82.0(9) . . . . ?
C6 C4 N1 C1 -164.5(6) . . . . ?
O4 C5 N2 C4 177.0(8) . . . . ?
N4 C5 N2 C4 -0.4(9) . . . . ?
O4 C5 N2 C2 -1.2(13) . . . . ?
N4 C5 N2 C2 -178.6(7) . . . . ?
N1 C4 N2 C5 110.8(8) . . . . ?
C6 C4 N2 C5 -2.2(8) . . . . ?
N1 C4 N2 C2 -71.0(10) . . . . ?
C6 C4 N2 C2 175.9(7) . . . . ?
N11 C2 N2 C5 -101.4(9) 3_677 . . . ?
N11 C2 N2 C4 80.7(10) 3_677 . . . ?
O1 C3 N3 C7 6.8(12) . . . . ?
N1 C3 N3 C7 -172.7(6) . . . . ?
O1 C3 N3 C6 178.2(7) . . . . ?
N1 C3 N3 C6 -1.2(8) . . . . ?
N5 C7 N3 C3 -102.4(8) . . . . ?
N5 C7 N3 C6 87.2(9) . . . . ?
N4 C6 N3 C3 110.6(8) . . . . ?
C4 C6 N3 C3 -1.5(8) . . . . ?
N4 C6 N3 C7 -78.1(9) . . . . ?
C4 C6 N3 C7 169.8(6) . . . . ?
O4 C5 N4 C6 -174.2(8) . . . . ?
N2 C5 N4 C6 3.2(9) . . . . ?
O4 C5 N4 C8 -5.9(13) . . . . ?
N2 C5 N4 C8 171.4(7) . . . . ?
N3 C6 N4 C5 -116.8(8) . . . . ?
C4 C6 N4 C5 -4.4(8) . . . . ?
N3 C6 N4 C8 75.0(9) . . . . ?
C4 C6 N4 C8 -172.5(7) . . . . ?
N6 C8 N4 C5 108.4(9) . . . . ?
N6 C8 N4 C6 -84.8(9) . . . . ?
O2 C9 N5 C10 179.4(7) . . . . ?
N7 C9 N5 C10 -0.5(9) . . . . ?
O2 C9 N5 C7 -7.3(12) . . . . ?
N7 C9 N5 C7 172.8(7) . . . . ?
N6 C10 N5 C9 -109.7(8) . . . . ?
C12 C10 N5 C9 1.7(8) . . . . ?
N6 C10 N5 C7 77.0(9) . . . . ?
C12 C10 N5 C7 -171.6(7) . . . . ?
N3 C7 N5 C9 102.8(9) . . . . ?
N3 C7 N5 C10 -84.7(9) . . . . ?
O5 C11 N6 C8 9.8(12) . . . . ?
N8 C11 N6 C8 -169.7(7) . . . . ?
O5 C11 N6 C10 175.6(7) . . . . ?
N8 C11 N6 C10 -3.9(9) . . . . ?
N4 C8 N6 C11 -107.4(8) . . . . ?
N4 C8 N6 C10 88.4(9) . . . . ?
N5 C10 N6 C11 114.0(8) . . . . ?
C12 C10 N6 C11 3.0(8) . . . . ?
N5 C10 N6 C8 -80.2(9) . . . . ?
C12 C10 N6 C8 168.8(7) . . . . ?
O2 C9 N7 C13 11.7(12) . . . . ?
N5 C9 N7 C13 -168.4(7) . . . . ?
O2 C9 N7 C12 179.0(7) . . . . ?
N5 C9 N7 C12 -1.1(9) . . . . ?
N9 C13 N7 C9 -111.2(8) . . . . ?
N9 C13 N7 C12 83.0(10) . . . . ?
N8 C12 N7 C9 113.7(8) . . . . ?
C10 C12 N7 C9 2.1(8) . . . . ?
N8 C12 N7 C13 -79.2(9) . . . . ?
C10 C12 N7 C13 169.2(7) . . . . ?
O5 C11 N8 C12 -176.4(7) . . . . ?
N6 C11 N8 C12 3.1(9) . . . . ?
O5 C11 N8 C14 -11.2(12) . . . . ?
N6 C11 N8 C14 168.2(7) . . . . ?
N7 C12 N8 C11 -112.2(8) . . . . ?
C10 C12 N8 C11 -1.1(8) . . . . ?
N7 C12 N8 C14 82.7(9) . . . . ?
C10 C12 N8 C14 -166.2(7) . . . . ?
N10 C14 N8 C11 109.4(8) . . . . ?
N10 C14 N8 C12 -87.1(9) . . . . ?
O3 C15 N9 C13 -2.4(13) . . . . ?
N11 C15 N9 C13 175.5(7) . . . . ?
O3 C15 N9 C16 -176.2(8) . . . . ?
N11 C15 N9 C16 1.7(10) . . . . ?
N7 C13 N9 C15 102.8(9) . . . . ?
N7 C13 N9 C16 -84.3(10) . . . . ?
N10 C16 N9 C15 -110.1(8) . . . . ?
C19 C16 N9 C15 123.4(8) . . . . ?
C17 C16 N9 C15 -0.6(9) . . . . ?
N10 C16 N9 C13 76.5(10) . . . . ?
C19 C16 N9 C13 -50.0(11) . . . . ?
C17 C16 N9 C13 -173.9(7) . . . . ?
O6 C18 N10 C14 2.1(11) . . . . ?
N12 C18 N10 C14 -174.9(6) . . . . ?
O6 C18 N10 C16 178.7(7) . . . . ?
N12 C18 N10 C16 1.7(8) . . . . ?
N8 C14 N10 C18 -100.2(8) . . . . ?
N8 C14 N10 C16 83.7(9) . . . . ?
N9 C16 N10 C18 108.6(7) . . . . ?
C19 C16 N10 C18 -125.5(7) . . . . ?
C17 C16 N10 C18 -0.5(8) . . . . ?
N9 C16 N10 C14 -75.0(9) . . . . ?
C19 C16 N10 C14 50.9(10) . . . . ?
C17 C16 N10 C14 175.9(6) . . . . ?
O3 C15 N11 C2 5.4(14) . . . 3_677 ?
N9 C15 N11 C2 -172.4(7) . . . 3_677 ?
O3 C15 N11 C17 175.7(9) . . . . ?
N9 C15 N11 C17 -2.2(10) . . . . ?
N12 C17 N11 C15 111.8(8) . . . . ?
C20 C17 N11 C15 -123.1(8) . . . . ?
C16 C17 N11 C15 1.8(9) . . . . ?
N12 C17 N11 C2 -78.6(10) . . . 3_677 ?
C20 C17 N11 C2 46.4(11) . . . 3_677 ?
C16 C17 N11 C2 171.3(7) . . . 3_677 ?
O6 C18 N12 C17 -179.3(7) . . . . ?
N10 C18 N12 C17 -2.2(9) . . . . ?
O6 C18 N12 C1 3.9(12) . . . 3_677 ?
N10 C18 N12 C1 -179.1(6) . . . 3_677 ?
N11 C17 N12 C18 -109.1(8) . . . . ?
C20 C17 N12 C18 125.0(8) . . . . ?
C16 C17 N12 C18 1.8(8) . . . . ?
N11 C17 N12 C1 67.5(10) . . . 3_677 ?
C20 C17 N12 C1 -58.4(10) . . . 3_677 ?
C16 C17 N12 C1 178.5(7) . . . 3_677 ?
O7 C23 N13 C24 178.3(8) . . . . ?
N15 C23 N13 C24 -0.1(9) . . . . ?
O7 C23 N13 C21 3.0(13) . . . . ?
N15 C23 N13 C21 -175.4(7) . . . . ?
N14 C24 N13 C23 107.3(10) . . . . ?
C26 C24 N13 C23 -4.8(9) . . . . ?
N14 C24 N13 C21 -77.5(11) . . . . ?
C26 C24 N13 C21 170.5(8) . . . . ?
N24 C21 N13 C23 -97.7(9) 3_777 . . . ?
N24 C21 N13 C24 87.5(10) 3_777 . . . ?
O10 C25 N14 C24 -174.2(9) . . . . ?
N16 C25 N14 C24 3.6(10) . . . . ?
O10 C25 N14 C22 -5.0(15) . . . . ?
N16 C25 N14 C22 172.8(8) . . . . ?
N13 C24 N14 C25 -118.2(10) . . . . ?
C26 C24 N14 C25 -6.1(9) . . . . ?
N13 C24 N14 C22 72.7(12) . . . . ?
C26 C24 N14 C22 -175.1(8) . . . . ?
N23 C22 N14 C25 109.4(10) 3_777 . . . ?
N23 C22 N14 C24 -82.7(11) 3_777 . . . ?
O7 C23 N15 C27 -17.0(13) . . . . ?
N13 C23 N15 C27 161.4(7) . . . . ?
O7 C23 N15 C26 -173.0(8) . . . . ?
N13 C23 N15 C26 5.4(9) . . . . ?
N17 C27 N15 C23 113.1(9) . . . . ?
N17 C27 N15 C26 -93.5(10) . . . . ?
N16 C26 N15 C23 -121.0(9) . . . . ?
C24 C26 N15 C23 -8.1(9) . . . . ?
N16 C26 N15 C27 83.1(11) . . . . ?
C24 C26 N15 C27 -164.0(7) . . . . ?
O10 C25 N16 C28 -2.1(14) . . . . ?
N14 C25 N16 C28 179.9(8) . . . . ?
O10 C25 N16 C26 178.6(8) . . . . ?
N14 C25 N16 C26 0.7(10) . . . . ?
N18 C28 N16 C25 -102.5(10) . . . . ?
N18 C28 N16 C26 76.7(12) . . . . ?
N15 C26 N16 C25 108.4(10) . . . . ?
C24 C26 N16 C25 -4.3(9) . . . . ?
N15 C26 N16 C28 -70.8(12) . . . . ?
C24 C26 N16 C28 176.4(8) . . . . ?
O8 C29 N17 C27 -0.2(13) . . . . ?
N19 C29 N17 C27 -177.1(7) . . . . ?
O8 C29 N17 C30 178.4(8) . . . . ?
N19 C29 N17 C30 1.5(10) . . . . ?
N15 C27 N17 C29 -99.5(10) . . . . ?
N15 C27 N17 C30 82.1(11) . . . . ?
N18 C30 N17 C29 112.7(9) . . . . ?
C32 C30 N17 C29 2.1(9) . . . . ?
C33 C30 N17 C29 -122.2(10) . . . . ?
N18 C30 N17 C27 -68.8(12) . . . . ?
C32 C30 N17 C27 -179.3(8) . . . . ?
C33 C30 N17 C27 56.3(13) . . . . ?
O11 C31 N18 C28 -3.9(15) . . . . ?
N20 C31 N18 C28 174.7(8) . . . . ?
O11 C31 N18 C30 179.9(9) . . . . ?
N20 C31 N18 C30 -1.5(11) . . . . ?
N16 C28 N18 C31 96.4(11) . . . . ?
N16 C28 N18 C30 -88.1(12) . . . . ?
N17 C30 N18 C31 -106.3(10) . . . . ?
C32 C30 N18 C31 4.3(10) . . . . ?
C33 C30 N18 C31 128.5(10) . . . . ?
N17 C30 N18 C28 77.9(12) . . . . ?
C32 C30 N18 C28 -171.5(9) . . . . ?
C33 C30 N18 C28 -47.3(14) . . . . ?
O8 C29 N19 C35 3.3(13) . . . . ?
N17 C29 N19 C35 -179.8(7) . . . . ?
O8 C29 N19 C32 178.3(7) . . . . ?
N17 C29 N19 C32 -4.8(10) . . . . ?
N21 C35 N19 C29 95.4(10) . . . . ?
N21 C35 N19 C32 -78.7(11) . . . . ?
N20 C32 N19 C29 -104.7(9) . . . . ?
C34 C32 N19 C29 131.0(9) . . . . ?
C30 C32 N19 C29 5.8(9) . . . . ?
N20 C32 N19 C35 69.9(11) . . . . ?
C34 C32 N19 C35 -54.4(12) . . . . ?
C30 C32 N19 C35 -179.6(8) . . . . ?
O11 C31 N20 C36 11.5(14) . . . . ?
N18 C31 N20 C36 -167.1(8) . . . . ?
O11 C31 N20 C32 176.3(9) . . . . ?
N18 C31 N20 C32 -2.3(11) . . . . ?
N22 C36 N20 C31 -108.2(9) . . . . ?
N22 C36 N20 C32 89.8(11) . . . . ?
N19 C32 N20 C31 114.7(10) . . . . ?
C34 C32 N20 C31 -120.9(10) . . . . ?
C30 C32 N20 C31 4.8(10) . . . . ?
N19 C32 N20 C36 -82.0(11) . . . . ?
C34 C32 N20 C36 42.4(14) . . . . ?
C30 C32 N20 C36 168.1(9) . . . . ?
O9 C37 N21 C35 10.9(14) . . . . ?
N23 C37 N21 C35 -168.1(8) . . . . ?
O9 C37 N21 C38 176.4(8) . . . . ?
N23 C37 N21 C38 -2.7(10) . . . . ?
N19 C35 N21 C37 -108.8(10) . . . . ?
N19 C35 N21 C38 87.6(11) . . . . ?
N22 C38 N21 C37 112.3(10) . . . . ?
C40 C38 N21 C37 -0.8(9) . . . . ?
N22 C38 N21 C35 -82.4(11) . . . . ?
C40 C38 N21 C35 164.4(8) . . . . ?
O12 C39 N22 C38 -176.9(8) . . . . ?
N24 C39 N22 C38 -0.1(9) . . . . ?
O12 C39 N22 C36 -6.4(13) . . . . ?
N24 C39 N22 C36 170.4(8) . . . . ?
N21 C38 N22 C39 -115.4(10) . . . . ?
C40 C38 N22 C39 -2.5(9) . . . . ?
N21 C38 N22 C36 74.3(12) . . . . ?
C40 C38 N22 C36 -172.8(8) . . . . ?
N20 C36 N22 C39 112.3(9) . . . . ?
N20 C36 N22 C38 -78.6(11) . . . . ?
O9 C37 N23 C22 -10.5(14) . . . 3_777 ?
N21 C37 N23 C22 168.6(8) . . . 3_777 ?
O9 C37 N23 C40 -173.6(8) . . . . ?
N21 C37 N23 C40 5.5(9) . . . . ?
N24 C40 N23 C37 -117.0(9) . . . . ?
C38 C40 N23 C37 -5.8(9) . . . . ?
N24 C40 N23 C22 80.6(11) . . . 3_777 ?
C38 C40 N23 C22 -168.3(8) . . . 3_777 ?
O12 C39 N24 C21 1.3(14) . . . 3_777 ?
N22 C39 N24 C21 -175.4(7) . . . 3_777 ?
O12 C39 N24 C40 179.7(8) . . . . ?
N22 C39 N24 C40 3.0(10) . . . . ?
N23 C40 N24 C39 107.8(10) . . . . ?
C38 C40 N24 C39 -4.3(9) . . . . ?
N23 C40 N24 C21 -73.9(11) . . . 3_777 ?
C38 C40 N24 C21 174.0(8) . . . 3_777 ?
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 0.000 0.000 0.000 74 11 ' '
2 0.008 0.010 0.462 2040 496 ' '
3 0.500 0.000 1.000 71 10 ' '
4 0.000 0.500 0.500 74 11 ' '
5 0.500 0.500 0.500 71 10 ' '
