#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:29:31 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229596 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/52/7045203.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_7045203
loop_
_publ_author_name
'Gao, Rui Han'
'Hua, Zi-Yi'
'Chen, Kai'
'Xu, Jing'
'Zhu, Qian-Jiang'
'Tao, Zhu'
'Zhao, Jiang-Lin'
_publ_section_title
;
 Coordination supramolecular assemblies of a monohydroxycucurbit[7]uril
 and their potential applications in gas sorption.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1942
_journal_page_last               1947
_journal_paper_doi               10.1039/c7dt03361c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C42 H91 Cd2 Cl8 N28 O40 Sr2'
_chemical_formula_weight         2312.07
_chemical_name_common            N0.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-19 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.574(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.823(2)
_cell_length_b                   17.659(2)
_cell_length_c                   29.175(4)
_cell_measurement_reflns_used    9561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.35
_cell_volume                     8639.6(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker CCD Area 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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            69655
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.35
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4668.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.218
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         16927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1574P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.2451
_reflns_number_gt                9561
_reflns_number_total             16927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03361c2.cif
_cod_data_source_block           p
_cod_depositor_comments
'Adding full bibliography for 7045203--7045204.cif.'
_cod_original_cell_volume        8640(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7045203
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.1759(4) 0.1339(4) 0.1416(3) 0.123(3) Uani 1 1 d . . .
O2W O 0.2441(4) -0.0305(4) 0.1989(3) 0.120(3) Uani 1 1 d . . .
O3W O -0.0073(7) -0.0270(4) 0.0982(3) 0.182(5) Uani 1 1 d . . .
O4W O 0.1767(14) -0.0010(7) 0.0828(5) 0.306(12) Uani 1 1 d . . .
O5W O 0.4270(6) 0.0100(4) 0.1731(3) 0.139(4) Uani 1 1 d . . .
O6W O 0.3478(7) 0.1548(9) 0.1193(7) 0.281(10) Uani 1 1 d . . .
O7W O 0.542(2) 0.0736(10) 0.0257(8) 0.54(3) Uani 1 1 d . . .
O8W O 0.4158(18) -0.0515(8) 0.0801(5) 0.411(18) Uani 1 1 d . . .
Sr1 Sr 0.10568(4) 0.00286(3) 0.16069(2) 0.04428(19) Uani 1 1 d . . .
Sr2 Sr 0.47383(8) 0.07824(5) 0.10491(4) 0.1015(4) Uani 1 1 d . . .
Cd1 Cd 0.25987(4) 0.71133(4) -0.01228(2) 0.0781(2) Uani 1 1 d . . .
Cd2 Cd -0.24713(4) 0.56323(5) 0.16897(3) 0.0708(3) Uani 0.860(2) 1 d P A 1
Cd2' Cd -0.2724(3) 0.6482(5) 0.1459(2) 0.118(3) Uani 0.140(2) 1 d P A 2
Cl1 Cl 0.13534(11) 0.72324(13) 0.02795(6) 0.0692(5) Uani 1 1 d . . .
Cl2 Cl 0.24818(15) 0.59846(16) -0.06021(8) 0.0918(7) Uani 1 1 d . . .
Cl3 Cl 0.38548(13) 0.71266(19) 0.03500(9) 0.1016(9) Uani 1 1 d . . .
Cl4 Cl 0.25797(19) 0.8221(2) -0.06498(14) 0.1379(13) Uani 1 1 d . . .
Cl5 Cl -0.37935(12) 0.58183(14) 0.12628(10) 0.0922(8) Uani 1 1 d . . .
Cl6 Cl -0.14685(13) 0.61142(16) 0.12062(7) 0.0874(7) Uani 1 1 d . . .
Cl7 Cl -0.22109(14) 0.43215(16) 0.19623(10) 0.0967(8) Uani 1 1 d . . .
Cl8 Cl -0.24820(18) 0.6417(2) 0.23922(12) 0.1429(15) Uani 1 1 d . . .
C1 C 0.1096(3) 0.1090(3) 0.2690(2) 0.0338(13) Uani 1 1 d . . .
C2 C 0.1320(3) 0.1726(3) 0.33827(19) 0.0317(12) Uani 1 1 d . . .
H2 H 0.1310 0.1442 0.3671 0.038 Uiso 1 1 calc R . .
C3 C 0.0469(3) 0.1904(3) 0.3168(2) 0.0370(13) Uani 1 1 d . . .
H3 H 0.0056 0.1784 0.3376 0.044 Uiso 1 1 calc R . .
C4 C 0.1200(3) 0.3027(3) 0.3261(2) 0.0360(13) Uani 1 1 d . . .
C5 C -0.0326(4) 0.1328(3) 0.2479(2) 0.0420(14) Uani 1 1 d . . .
H5A H -0.0330 0.0819 0.2354 0.050 Uiso 1 1 calc R . .
H5B H -0.0769 0.1368 0.2672 0.050 Uiso 1 1 calc R . .
C6 C -0.0163(4) 0.3162(4) 0.2891(2) 0.0493(16) Uani 1 1 d . . .
H6A H -0.0636 0.2974 0.3023 0.059 Uiso 1 1 calc R . .
H6B H -0.0086 0.3683 0.2990 0.059 Uiso 1 1 calc R . .
C7 C -0.0273(3) 0.1700(3) 0.1674(2) 0.0376(14) Uani 1 1 d . . .
C8 C -0.0802(3) 0.2598(3) 0.2141(2) 0.0400(14) Uani 1 1 d . . .
H8 H -0.1332 0.2566 0.2257 0.048 Uiso 1 1 calc R . .
C9 C -0.0848(3) 0.2897(3) 0.1643(2) 0.0401(14) Uani 1 1 d . . .
H9 H -0.1400 0.2980 0.1520 0.048 Uiso 1 1 calc R . .
C10 C -0.0118(4) 0.3756(4) 0.2126(3) 0.0505(17) Uani 1 1 d . . .
C11 C -0.0487(4) 0.2281(4) 0.0905(2) 0.0492(16) Uani 1 1 d . . .
H11A H -0.0351 0.1771 0.0816 0.059 Uiso 1 1 calc R . .
H11B H -0.1023 0.2387 0.0774 0.059 Uiso 1 1 calc R . .
C12 C -0.0490(4) 0.4208(3) 0.1338(3) 0.0506(17) Uani 1 1 d . . .
H12A H -0.1042 0.4224 0.1215 0.061 Uiso 1 1 calc R . .
H12B H -0.0367 0.4692 0.1486 0.061 Uiso 1 1 calc R . .
C13 C 0.0701(4) 0.2555(4) 0.0510(2) 0.0469(16) Uani 1 1 d . . .
C14 C -0.0143(4) 0.3586(3) 0.0600(2) 0.0455(16) Uani 1 1 d . . .
H14 H -0.0691 0.3629 0.0463 0.055 Uiso 1 1 calc R . .
C15 C 0.0450(4) 0.3798(3) 0.0260(2) 0.0415(15) Uani 1 1 d . . .
C16 C 0.0564(4) 0.4655(3) 0.0866(2) 0.0450(15) Uani 1 1 d . . .
C17 C 0.1554(5) 0.3021(4) -0.0081(2) 0.0572(19) Uani 1 1 d . . .
H17A H 0.1639 0.2481 -0.0115 0.069 Uiso 1 1 calc R . .
H17B H 0.1335 0.3214 -0.0376 0.069 Uiso 1 1 calc R . .
C18 C 0.1363(4) 0.4960(4) 0.0217(3) 0.0502(17) Uani 1 1 d . . .
H18A H 0.1185 0.5000 -0.0107 0.060 Uiso 1 1 calc R . .
H18B H 0.1352 0.5464 0.0348 0.060 Uiso 1 1 calc R . .
C19 C 0.2998(5) 0.2981(4) 0.0161(2) 0.0560(18) Uani 1 1 d . . .
C20 C 0.2482(4) 0.4168(4) -0.0056(2) 0.0460(16) Uani 1 1 d . . .
H20 H 0.2317 0.4300 -0.0376 0.055 Uiso 1 1 calc R . .
C21 C 0.3387(4) 0.4225(4) 0.0039(2) 0.0474(16) Uani 1 1 d . . .
C22 C 0.2757(4) 0.5091(3) 0.0507(2) 0.0377(14) Uani 1 1 d . . .
C23 C 0.4450(4) 0.3213(4) 0.0182(2) 0.0526(17) Uani 1 1 d . . .
H23A H 0.4446 0.2678 0.0107 0.063 Uiso 1 1 calc R . .
H23B H 0.4711 0.3479 -0.0055 0.063 Uiso 1 1 calc R . .
C24 C 0.4210(4) 0.5092(3) 0.0598(2) 0.0401(14) Uani 1 1 d . . .
H24A H 0.4104 0.5551 0.0765 0.048 Uiso 1 1 calc R . .
H24B H 0.4528 0.5230 0.0347 0.048 Uiso 1 1 calc R . .
C25 C 0.5269(4) 0.2737(3) 0.0862(2) 0.0449(15) Uani 1 1 d . . .
C26 C 0.5256(3) 0.4040(3) 0.0765(2) 0.0382(14) Uani 1 1 d . . .
C27 C 0.5744(4) 0.3838(3) 0.1212(2) 0.0408(14) Uani 1 1 d . . .
H27 H 0.6279 0.4060 0.1224 0.049 Uiso 1 1 calc R . .
C28 C 0.4707(3) 0.4646(3) 0.1368(2) 0.0380(14) Uani 1 1 d . . .
C29 C 0.6260(4) 0.2570(4) 0.1532(2) 0.0482(16) Uani 1 1 d . . .
H29A H 0.6323 0.2069 0.1403 0.058 Uiso 1 1 calc R . .
H29B H 0.6786 0.2796 0.1580 0.058 Uiso 1 1 calc R . .
C30 C 0.5620(4) 0.4294(3) 0.2030(2) 0.0450(15) Uani 1 1 d . . .
H30A H 0.6180 0.4418 0.2016 0.054 Uiso 1 1 calc R . .
H30B H 0.5361 0.4730 0.2155 0.054 Uiso 1 1 calc R . .
C31 C 0.5513(4) 0.1889(4) 0.2086(3) 0.0493(16) Uani 1 1 d . . .
C32 C 0.6085(4) 0.3010(4) 0.2338(2) 0.0471(16) Uani 1 1 d . . .
H32 H 0.6647 0.3162 0.2374 0.057 Uiso 1 1 calc R . .
C33 C 0.5842(3) 0.2562(3) 0.2760(2) 0.0414(15) Uani 1 1 d . . .
H33 H 0.6308 0.2377 0.2951 0.050 Uiso 1 1 calc R . .
C34 C 0.5210(3) 0.3734(3) 0.2747(2) 0.0379(14) Uani 1 1 d . . .
C35 C 0.5080(4) 0.1308(3) 0.2792(2) 0.0461(15) Uani 1 1 d . . .
H35A H 0.5011 0.0877 0.2587 0.055 Uiso 1 1 calc R . .
H35B H 0.5476 0.1171 0.3038 0.055 Uiso 1 1 calc R . .
C36 C 0.5146(3) 0.2977(3) 0.3463(2) 0.0399(14) Uani 1 1 d . . .
H36A H 0.5107 0.3466 0.3612 0.048 Uiso 1 1 calc R . .
H36B H 0.5557 0.2688 0.3637 0.048 Uiso 1 1 calc R . .
C37 C 0.3641(4) 0.1117(3) 0.2834(2) 0.0375(14) Uani 1 1 d . . .
C38 C 0.4293(3) 0.1781(3) 0.34483(19) 0.0344(13) Uani 1 1 d . . .
H38 H 0.4654 0.1520 0.3677 0.041 Uiso 1 1 calc R . .
C39 C 0.3426(3) 0.1661(3) 0.35405(19) 0.0319(12) Uani 1 1 d . . .
H39 H 0.3370 0.1390 0.3829 0.038 Uiso 1 1 calc R . .
C40 C 0.3698(3) 0.2957(3) 0.35451(18) 0.0345(13) Uani 1 1 d . . .
C41 C 0.2364(3) 0.0811(3) 0.3144(2) 0.0378(14) Uani 1 1 d . . .
H41A H 0.2329 0.0588 0.3446 0.045 Uiso 1 1 calc R . .
H41B H 0.2368 0.0403 0.2923 0.045 Uiso 1 1 calc R . .
C42 C 0.2377(3) 0.2601(3) 0.37530(19) 0.0350(13) Uani 1 1 d . . .
H42A H 0.2351 0.2291 0.4026 0.042 Uiso 1 1 calc R . .
H42B H 0.2386 0.3126 0.3850 0.042 Uiso 1 1 calc R . .
N1 N 0.1655(3) 0.1289(2) 0.30325(16) 0.0323(10) Uani 1 1 d . . .
N2 N 0.0412(3) 0.1442(3) 0.27619(16) 0.0362(11) Uani 1 1 d . . .
N3 N 0.1666(3) 0.2475(2) 0.34565(16) 0.0344(11) Uani 1 1 d . . .
N4 N 0.0518(3) 0.2720(3) 0.30723(18) 0.0426(12) Uani 1 1 d . . .
N5 N -0.0443(3) 0.1858(3) 0.21085(17) 0.0367(11) Uani 1 1 d . . .
N6 N -0.0479(3) 0.2314(3) 0.14045(17) 0.0402(12) Uani 1 1 d . . .
N7 N -0.0300(3) 0.3148(3) 0.23983(18) 0.0452(13) Uani 1 1 d . . .
N8 N -0.0398(3) 0.3609(3) 0.16852(19) 0.0421(12) Uani 1 1 d . . .
N9 N 0.0056(3) 0.2804(3) 0.07150(18) 0.0429(12) Uani 1 1 d . . .
N10 N 0.0971(3) 0.3142(3) 0.02612(18) 0.0452(13) Uani 1 1 d . . .
N11 N 0.0006(3) 0.4113(3) 0.09682(19) 0.0444(13) Uani 1 1 d . . .
N12 N 0.0800(3) 0.4480(3) 0.04423(19) 0.0480(13) Uani 1 1 d . . .
N13 N 0.2316(3) 0.3382(3) 0.00357(19) 0.0504(14) Uani 1 1 d . . .
N14 N 0.3634(3) 0.3478(3) 0.01821(19) 0.0476(13) Uani 1 1 d . . .
N15 N 0.2167(3) 0.4694(3) 0.02561(16) 0.0396(12) Uani 1 1 d . . .
N16 N 0.3475(3) 0.4788(3) 0.04106(17) 0.0402(12) Uani 1 1 d . . .
N17 N 0.4901(3) 0.3323(3) 0.06161(18) 0.0458(13) Uani 1 1 d . . .
N18 N 0.5772(3) 0.3030(3) 0.12007(19) 0.0436(12) Uani 1 1 d . . .
N19 N 0.4674(3) 0.4580(3) 0.09057(18) 0.0409(12) Uani 1 1 d . . .
N20 N 0.5271(3) 0.4159(3) 0.15646(16) 0.0380(11) Uani 1 1 d . . .
N21 N 0.5932(3) 0.2498(3) 0.19624(18) 0.0406(12) Uani 1 1 d . . .
N22 N 0.5379(3) 0.1944(3) 0.25404(19) 0.0428(12) Uani 1 1 d . . .
N23 N 0.5555(3) 0.3665(3) 0.23367(18) 0.0407(12) Uani 1 1 d . . .
N24 N 0.5385(3) 0.3095(3) 0.30009(17) 0.0390(12) Uani 1 1 d . . .
N25 N 0.4339(3) 0.1457(3) 0.29860(16) 0.0377(11) Uani 1 1 d . . .
N26 N 0.3105(3) 0.1234(3) 0.31423(16) 0.0343(11) Uani 1 1 d . . .
N27 N 0.4390(3) 0.2584(2) 0.34759(16) 0.0346(11) Uani 1 1 d . . .
N28 N 0.3111(3) 0.2437(3) 0.35519(15) 0.0332(11) Uani 1 1 d . . .
O1 O 0.1204(2) 0.0649(2) 0.23784(14) 0.0427(10) Uani 1 1 d . . .
O2 O 0.0019(3) 0.1113(2) 0.15396(15) 0.0496(11) Uani 1 1 d . . .
O3 O 0.0989(3) 0.1928(3) 0.05346(18) 0.0652(14) Uani 1 1 d . . .
O4 O 0.3038(3) 0.2310(3) 0.0235(2) 0.0728(15) Uani 1 1 d . . .
O5 O 0.5129(3) 0.2064(2) 0.07824(17) 0.0604(13) Uani 1 1 d . . .
O6 O 0.5269(3) 0.1378(3) 0.18219(17) 0.0592(13) Uani 1 1 d . . .
O7 O 0.3526(3) 0.0758(2) 0.24697(15) 0.0503(11) Uani 1 1 d . . .
O8 O 0.1370(3) 0.3714(2) 0.32730(16) 0.0528(11) Uani 1 1 d . . .
O9 O 0.0225(3) 0.4328(3) 0.22575(19) 0.0654(14) Uani 1 1 d . . .
O10 O 0.0771(3) 0.5189(2) 0.11082(19) 0.0613(13) Uani 1 1 d . . .
O11 O 0.2663(3) 0.5609(2) 0.07660(15) 0.0472(11) Uani 1 1 d . . .
O12 O 0.4278(3) 0.5060(2) 0.15834(16) 0.0505(11) Uani 1 1 d . . .
O13 O 0.4828(3) 0.4285(2) 0.28646(14) 0.0461(10) Uani 1 1 d . . .
O14 O 0.3628(2) 0.3646(2) 0.35908(15) 0.0442(10) Uani 1 1 d . . .
O15 O 0.0091(7) 0.3991(7) -0.0150(5) 0.093(4) Uani 0.50 1 d P . .
H15 H -0.0195 0.3642 -0.0249 0.139 Uiso 0.50 1 calc PR . .
O16 O 0.5665(8) 0.4343(8) 0.0436(4) 0.040(3) Uani 0.30 1 d P . .
H16 H 0.5859 0.4747 0.0526 0.060 Uiso 0.30 1 calc PR . .
O17 O 0.3866(12) 0.4510(12) -0.0280(6) 0.040(3) Uani 0.20 1 d P . .
H17 H 0.3822 0.4247 -0.0512 0.060 Uiso 0.20 1 calc PR . .
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
O1 Sr1 O2W 71.84(17) . .
O1 Sr1 O14 127.64(14) . 2_545
O2W Sr1 O14 71.55(17) . 2_545
O1 Sr1 O3W 137.8(3) . .
O2W Sr1 O3W 148.3(3) . .
O14 Sr1 O3W 78.5(2) 2_545 .
O1 Sr1 O13 72.91(13) . 2_545
O2W Sr1 O13 99.8(2) . 2_545
O14 Sr1 O13 77.90(13) 2_545 2_545
O3W Sr1 O13 83.7(3) . 2_545
O1 Sr1 O2 76.21(13) . .
O2W Sr1 O2 141.74(17) . .
O14 Sr1 O2 146.61(13) 2_545 .
O3W Sr1 O2 69.1(2) . .
O13 Sr1 O2 90.26(14) 2_545 .
O1 Sr1 O4W 139.8(4) . .
O2W Sr1 O4W 84.9(6) . .
O14 Sr1 O4W 70.6(3) 2_545 .
O3W Sr1 O4W 75.3(6) . .
O13 Sr1 O4W 144.9(3) 2_545 .
O2 Sr1 O4W 107.5(4) . .
O1 Sr1 O1W 78.2(2) . .
O2W Sr1 O1W 83.6(3) . .
O14 Sr1 O1W 132.1(2) 2_545 .
O3W Sr1 O1W 110.0(3) . .
O13 Sr1 O1W 148.0(2) 2_545 .
O2 Sr1 O1W 69.54(19) . .
O4W Sr1 O1W 66.8(3) . .
O5 Sr2 O5W 142.2(2) . .
O5 Sr2 O8W 145.4(3) . .
O5W Sr2 O8W 70.0(4) . .
O5 Sr2 O6W 79.4(3) . .
O5W Sr2 O6W 79.0(5) . .
O8W Sr2 O6W 102.4(8) . .
O5 Sr2 O6 79.71(16) . .
O5W Sr2 O6 67.1(2) . .
O8W Sr2 O6 134.9(3) . .
O6W Sr2 O6 82.9(5) . .
O5 Sr2 O7W 67.4(4) . .
O5W Sr2 O7W 149.2(5) . .
O8W Sr2 O7W 84.8(7) . .
O6W Sr2 O7W 125.1(9) . .
O6 Sr2 O7W 128.9(8) . .
Cl3 Cd1 Cl2 111.15(10) . .
Cl3 Cd1 Cl4 108.13(12) . .
Cl2 Cd1 Cl4 107.00(13) . .
Cl3 Cd1 Cl1 117.25(8) . .
Cl2 Cd1 Cl1 107.91(8) . .
Cl4 Cd1 Cl1 104.78(10) . .
Cl6 Cd2 Cl8 109.57(9) . .
Cl6 Cd2 Cl7 113.55(9) . .
Cl8 Cd2 Cl7 105.67(13) . .
Cl6 Cd2 Cl5 107.30(8) . .
Cl8 Cd2 Cl5 106.02(12) . .
Cl7 Cd2 Cl5 114.42(9) . .
Cl5 Cd2' Cl6 120.3(3) . .
Cl5 Cd2' Cl8 107.1(3) . .
Cl6 Cd2' Cl8 103.4(3) . .
Cd2' Cl5 Cd2 41.7(2) . .
Cd2' Cl6 Cd2 40.9(2) . .
Cd2 Cl8 Cd2' 37.45(17) . .
O1 C1 N2 126.4(5) . .
O1 C1 N1 125.1(5) . .
N2 C1 N1 108.5(5) . .
N1 C2 N3 114.9(4) . .
N1 C2 C3 103.0(4) . .
N3 C2 C3 102.8(4) . .
N2 C3 N4 113.7(5) . .
N2 C3 C2 102.5(4) . .
N4 C3 C2 102.2(4) . .
O8 C4 N4 126.2(6) . .
O8 C4 N3 124.6(5) . .
N4 C4 N3 109.2(5) . .
N5 C5 N2 113.4(5) . .
N7 C6 N4 114.4(5) . .
O2 C7 N5 126.6(5) . .
O2 C7 N6 125.2(6) . .
N5 C7 N6 108.2(5) . .
N5 C8 N7 114.1(5) . .
N5 C8 C9 103.7(5) . .
N7 C8 C9 104.0(5) . .
N6 C9 N8 115.0(5) . .
N6 C9 C8 102.9(5) . .
N8 C9 C8 103.1(5) . .
O9 C10 N8 125.4(7) . .
O9 C10 N7 126.0(7) . .
N8 C10 N7 108.6(6) . .
N9 C11 N6 113.9(5) . .
N11 C12 N8 113.7(5) . .
O3 C13 N9 127.1(6) . .
O3 C13 N10 125.4(7) . .
N9 C13 N10 107.5(6) . .
N11 C14 N9 115.1(5) . .
N11 C14 C15 104.4(5) . .
N9 C14 C15 103.6(5) . .
O15 C15 N12 105.1(7) . .
O15 C15 N10 115.7(8) . .
N12 C15 N10 116.2(5) . .
O15 C15 C14 112.1(7) . .
N12 C15 C14 103.8(5) . .
N10 C15 C14 103.4(5) . .
O10 C16 N12 127.9(6) . .
O10 C16 N11 125.2(6) . .
N12 C16 N11 106.9(5) . .
N13 C17 N10 113.7(5) . .
N15 C18 N12 114.6(5) . .
O4 C19 N13 126.1(7) . .
O4 C19 N14 125.8(7) . .
N13 C19 N14 108.1(6) . .
N15 C20 N13 114.6(5) . .
N15 C20 C21 104.9(5) . .
N13 C20 C21 103.5(5) . .
O17 C21 N14 111.2(9) . .
O17 C21 N16 102.8(10) . .
N14 C21 N16 113.4(5) . .
O17 C21 C20 122.1(9) . .
N14 C21 C20 104.7(5) . .
N16 C21 C20 102.6(5) . .
O11 C22 N16 125.9(6) . .
O11 C22 N15 126.5(6) . .
N16 C22 N15 107.6(5) . .
N17 C23 N14 113.0(5) . .
N16 C24 N19 114.3(5) . .
O5 C25 N18 127.4(6) . .
O5 C25 N17 123.8(6) . .
N18 C25 N17 108.8(5) . .
O16 C26 N19 109.8(7) . .
O16 C26 N17 110.9(7) . .
N19 C26 N17 112.8(5) . .
O16 C26 C27 115.7(7) . .
N19 C26 C27 104.0(5) . .
N17 C26 C27 103.4(5) . .
N18 C27 N20 115.1(5) . .
N18 C27 C26 103.4(5) . .
N20 C27 C26 102.9(4) . .
O12 C28 N19 125.5(6) . .
O12 C28 N20 124.8(6) . .
N19 C28 N20 109.6(5) . .
N21 C29 N18 113.3(5) . .
N23 C30 N20 114.1(5) . .
O6 C31 N21 124.7(7) . .
O6 C31 N22 125.7(6) . .
N21 C31 N22 109.5(6) . .
N21 C32 N23 115.2(5) . .
N21 C32 C33 104.1(5) . .
N23 C32 C33 102.0(5) . .
N24 C33 N22 114.6(5) . .
N24 C33 C32 103.9(5) . .
N22 C33 C32 101.5(5) . .
O13 C34 N24 126.5(6) . .
O13 C34 N23 125.4(5) . .
N24 C34 N23 108.1(5) . .
N25 C35 N22 113.8(5) . .
N24 C36 N27 113.6(5) . .
O7 C37 N26 126.1(6) . .
O7 C37 N25 125.2(6) . .
N26 C37 N25 108.8(5) . .
N27 C38 N25 115.0(4) . .
N27 C38 C39 103.6(4) . .
N25 C38 C39 103.3(4) . .
N26 C39 N28 113.0(4) . .
N26 C39 C38 103.3(5) . .
N28 C39 C38 103.1(4) . .
O14 C40 N28 126.5(5) . .
O14 C40 N27 125.6(5) . .
N28 C40 N27 107.9(5) . .
N26 C41 N1 112.6(4) . .
N3 C42 N28 115.1(4) . .
C1 N1 C2 112.0(4) . .
C1 N1 C41 120.9(5) . .
C2 N1 C41 120.5(4) . .
C1 N2 C3 113.1(5) . .
C1 N2 C5 123.7(5) . .
C3 N2 C5 123.1(5) . .
C4 N3 C42 124.7(5) . .
C4 N3 C2 112.5(4) . .
C42 N3 C2 122.3(4) . .
C4 N4 C6 123.6(5) . .
C4 N4 C3 112.1(5) . .
C6 N4 C3 122.8(5) . .
C7 N5 C5 123.1(5) . .
C7 N5 C8 111.7(5) . .
C5 N5 C8 125.1(5) . .
C7 N6 C9 113.3(5) . .
C7 N6 C11 121.7(5) . .
C9 N6 C11 123.5(5) . .
C10 N7 C6 122.3(5) . .
C10 N7 C8 111.5(5) . .
C6 N7 C8 124.6(5) . .
C10 N8 C12 121.7(5) . .
C10 N8 C9 112.4(5) . .
C12 N8 C9 122.4(5) . .
C13 N9 C11 121.2(5) . .
C13 N9 C14 112.6(5) . .
C11 N9 C14 123.8(5) . .
C13 N10 C15 112.4(6) . .
C13 N10 C17 121.3(6) . .
C15 N10 C17 123.4(5) . .
C16 N11 C12 121.9(5) . .
C16 N11 C14 111.6(5) . .
C12 N11 C14 124.6(5) . .
C16 N12 C15 112.8(5) . .
C16 N12 C18 121.5(5) . .
C15 N12 C18 125.7(6) . .
C19 N13 C20 112.0(5) . .
C19 N13 C17 122.8(6) . .
C20 N13 C17 124.0(6) . .
C19 N14 C21 111.5(6) . .
C19 N14 C23 121.6(6) . .
C21 N14 C23 123.3(6) . .
C22 N15 C18 120.9(5) . .
C22 N15 C20 112.3(5) . .
C18 N15 C20 124.0(5) . .
C22 N16 C24 122.0(5) . .
C22 N16 C21 112.1(5) . .
C24 N16 C21 125.0(5) . .
C25 N17 C23 122.7(5) . .
C25 N17 C26 110.0(5) . .
C23 N17 C26 123.9(5) . .
C25 N18 C27 112.3(5) . .
C25 N18 C29 123.8(5) . .
C27 N18 C29 123.9(6) . .
C28 N19 C26 111.3(5) . .
C28 N19 C24 122.7(5) . .
C26 N19 C24 125.1(5) . .
C28 N20 C30 120.1(5) . .
C28 N20 C27 110.2(5) . .
C30 N20 C27 121.1(5) . .
C31 N21 C29 123.8(6) . .
C31 N21 C32 111.4(5) . .
C29 N21 C32 124.4(5) . .
C31 N22 C35 121.8(5) . .
C31 N22 C33 110.7(5) . .
C35 N22 C33 123.4(5) . .
C34 N23 C30 122.1(5) . .
C34 N23 C32 111.6(5) . .
C30 N23 C32 122.5(5) . .
C34 N24 C33 112.0(5) . .
C34 N24 C36 123.9(5) . .
C33 N24 C36 124.1(5) . .
C37 N25 C35 123.0(5) . .
C37 N25 C38 111.2(5) . .
C35 N25 C38 122.9(5) . .
C37 N26 C39 113.1(5) . .
C37 N26 C41 123.1(5) . .
C39 N26 C41 121.8(5) . .
C40 N27 C38 113.0(5) . .
C40 N27 C36 122.1(5) . .
C38 N27 C36 124.8(5) . .
C40 N28 C42 121.4(5) . .
C40 N28 C39 111.6(4) . .
C42 N28 C39 121.3(4) . .
C1 O1 Sr1 160.1(4) . .
C7 O2 Sr1 152.5(4) . .
C25 O5 Sr2 150.2(4) . .
C31 O6 Sr2 156.5(5) . .
C34 O13 Sr1 155.1(4) . 2
C40 O14 Sr1 152.9(4) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Sr1 2.677(7) .
O2W Sr1 2.568(6) .
O3W Sr1 2.582(8) .
O4W Sr1 2.652(11) .
O5W Sr2 2.506(7) .
O6W Sr2 2.576(12) .
O7W Sr2 2.662(18) .
O8W Sr2 2.571(11) .
Sr1 O1 2.498(4) .
Sr1 O14 2.575(4) 2_545
Sr1 O13 2.585(4) 2_545
Sr1 O2 2.588(4) .
Sr2 O5 2.498(5) .
Sr2 O6 2.582(5) .
Cd1 Cl3 2.430(2) .
Cd1 Cl2 2.434(3) .
Cd1 Cl4 2.487(3) .
Cd1 Cl1 2.490(2) .
Cd2 Cl6 2.437(2) .
Cd2 Cl8 2.475(3) .
Cd2 Cl7 2.475(3) .
Cd2 Cl5 2.483(2) .
Cd2' Cl5 2.185(5) .
Cd2' Cl6 2.383(6) .
Cd2' Cl8 2.723(8) .
C1 O1 1.221(7) .
C1 N2 1.339(7) .
C1 N1 1.362(7) .
C2 N1 1.431(7) .
C2 N3 1.454(7) .
C2 C3 1.550(8) .
C3 N2 1.435(7) .
C3 N4 1.471(7) .
C4 O8 1.246(7) .
C4 N4 1.347(8) .
C4 N3 1.349(7) .
C5 N5 1.433(8) .
C5 N2 1.449(7) .
C6 N7 1.438(8) .
C6 N4 1.452(8) .
C7 O2 1.224(7) .
C7 N5 1.351(8) .
C7 N6 1.368(7) .
C8 N5 1.446(7) .
C8 N7 1.456(8) .
C8 C9 1.542(9) .
C9 N6 1.413(8) .
C9 N8 1.468(7) .
C10 O9 1.209(8) .
C10 N8 1.360(9) .
C10 N7 1.384(9) .
C11 N9 1.440(8) .
C11 N6 1.457(8) .
C12 N11 1.426(8) .
C12 N8 1.464(8) .
C13 O3 1.208(8) .
C13 N9 1.353(9) .
C13 N10 1.365(8) .
C14 N11 1.428(8) .
C14 N9 1.453(7) .
C14 C15 1.509(9) .
C15 O15 1.340(13) .
C15 N12 1.427(8) .
C15 N10 1.452(8) .
C16 O10 1.213(8) .
C16 N12 1.362(8) .
C16 N11 1.390(8) .
C17 N13 1.447(9) .
C17 N10 1.472(9) .
C18 N15 1.427(8) .
C18 N12 1.465(8) .
C19 O4 1.204(8) .
C19 N13 1.373(9) .
C19 N14 1.383(9) .
C20 N15 1.432(8) .
C20 N13 1.447(8) .
C20 C21 1.528(10) .
C21 O17 1.37(2) .
C21 N14 1.435(8) .
C21 N16 1.471(8) .
C22 O11 1.205(7) .
C22 N16 1.370(8) .
C22 N15 1.377(8) .
C23 N17 1.437(9) .
C23 N14 1.450(9) .
C24 N16 1.417(8) .
C24 N19 1.456(8) .
C25 O5 1.230(7) .
C25 N18 1.351(9) .
C25 N17 1.379(8) .
C26 O16 1.336(14) .
C26 N19 1.449(7) .
C26 N17 1.451(8) .
C26 C27 1.526(9) .
C27 N18 1.428(7) .
C27 N20 1.465(7) .
C28 O12 1.234(7) .
C28 N19 1.350(8) .
C28 N20 1.372(8) .
C29 N21 1.418(8) .
C29 N18 1.463(8) .
C30 N23 1.437(8) .
C30 N20 1.455(8) .
C31 O6 1.236(8) .
C31 N21 1.350(8) .
C31 N22 1.366(9) .
C32 N21 1.429(9) .
C32 N23 1.459(8) .
C32 C33 1.545(9) .
C33 N24 1.434(8) .
C33 N22 1.460(8) .
C34 O13 1.231(7) .
C34 N24 1.370(8) .
C34 N23 1.375(8) .
C35 N25 1.434(8) .
C35 N22 1.454(8) .
C36 N24 1.451(8) .
C36 N27 1.453(7) .
C37 O7 1.239(7) .
C37 N26 1.338(8) .
C37 N25 1.362(8) .
C38 N27 1.429(7) .
C38 N25 1.473(7) .
C38 C39 1.519(8) .
C39 N26 1.452(7) .
C39 N28 1.469(7) .
C40 O14 1.230(7) .
C40 N28 1.349(7) .
C40 N27 1.368(7) .
C41 N26 1.455(7) .
C41 N1 1.475(7) .
C42 N3 1.436(7) .
C42 N28 1.439(7) .
O13 Sr1 2.585(4) 2
O14 Sr1 2.575(4) 2
