#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:17:52 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/47/7224702.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_7224702
loop_
_publ_author_name
'Shen, Fang-Fang'
'Wang, Chuan-Zeng'
'Zhao, Wen-Xuan'
'Zhang, Yun-Qian'
'Xue, Sai-Feng'
'Zhu, Qian-Jiang'
'Tao, Zhu'
'Lindoy, Leonard F.'
'Wei, Gang'
_publ_section_title
;
 Coordination of alkaline-earth metal cations to a symmetrical
 octamethyl-substituted cucurbituril in the presence of polychlorido
 cadmium(ii) anions
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4988
_journal_paper_doi               10.1039/C6CE00255B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'C44 H72 N24 O22 Sr2, H4 O2 Cd2 Cl8, 8(H2 O) '
_chemical_formula_sum            'C44 H92 Cd2 Cl8 N24 O32 Sr2'
_chemical_formula_weight         2153.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-17 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                99.314(28)
_cell_angle_beta                 107.545(18)
_cell_angle_gamma                105.669(18)
_cell_formula_units_Z            1
_cell_length_a                   10.694(19)
_cell_length_b                   13.459(23)
_cell_length_c                   15.1057(27)
_cell_measurement_reflns_used    6661
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.35
_cell_volume                     1925(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20593
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.299
_exptl_absorpt_correction_T_max  0.6199
_exptl_absorpt_correction_T_min  0.5359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         1.525
_refine_diff_density_min         -2.105
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0675
_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)+(0.1226P)²+7.6414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2125
_reflns_number_gt                5420
_reflns_number_total             6668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00255b2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
'Adding full bibliography for 7224701--7224703.cif.'
_cod_original_cell_volume        1925(6)
_cod_database_code               7224702
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O6W O 0.3309(9) 0.3408(9) 0.0689(7) 0.103(3) Uani 1 1 d .
O1W O 0.1130(5) 0.2298(5) 0.4544(4) 0.0434(13) Uani 1 1 d .
O2W O 0.0481(6) 0.0446(5) 0.6479(5) 0.0518(15) Uani 1 1 d .
O3W O 0.2574(7) 0.2900(5) 0.8080(4) 0.0603(17) Uani 1 1 d .
O4W O 0.2395(7) 0.4241(5) 0.6490(5) 0.0616(17) Uani 1 1 d .
O5W O 0.2166(8) 0.0498(5) 0.5180(5) 0.0665(19) Uani 1 1 d .
Sr1 Sr 0.19982(6) 0.21627(5) 0.62706(4) 0.0278(2) Uani 1 1 d .
Cd1 Cd 0.53989(8) 0.40159(5) 0.08996(5) 0.0572(3) Uani 1 1 d .
Cl1 Cl 0.4443(2) 0.42465(17) 0.22229(15) 0.0492(5) Uani 1 1 d .
Cl2 Cl 0.4239(3) 0.21440(17) -0.00818(16) 0.0547(6) Uani 1 1 d .
Cl3 Cl 0.6757(4) 0.5239(2) 0.01456(18) 0.0710(8) Uani 1 1 d .
Cl4 Cl 0.7700(3) 0.3893(3) 0.2018(2) 0.0753(8) Uani 1 1 d .
C1 C 0.4885(7) 0.1463(5) 0.7806(5) 0.0262(14) Uani 1 1 d .
C2 C 0.6625(7) 0.0891(6) 0.8741(5) 0.0294(14) Uani 1 1 d .
C3 C 0.7318(7) 0.2076(5) 0.8690(4) 0.0263(14) Uani 1 1 d .
C4 C 0.8228(8) 0.0932(6) 0.7950(5) 0.0346(16) Uani 1 1 d .
C5 C 0.6157(7) 0.3334(5) 0.7959(5) 0.0262(14) Uani 1 1 d .
H5A H 0.6836 0.3900 0.8529 0.031 Uiso 1 1 calc R
H5B H 0.5239 0.3401 0.7865 0.031 Uiso 1 1 calc R
C6 C 0.9208(7) 0.2794(6) 0.8006(5) 0.0327(15) Uani 1 1 d .
H6A H 0.9969 0.2550 0.7942 0.039 Uiso 1 1 calc R
H6B H 0.9603 0.3396 0.8584 0.039 Uiso 1 1 calc R
C7 C 0.5551(7) 0.3406(5) 0.6279(5) 0.0254(13) Uani 1 1 d .
C8 C 0.7954(7) 0.3956(5) 0.7163(5) 0.0255(13) Uani 1 1 d .
C9 C 0.7700(7) 0.4128(5) 0.6119(5) 0.0251(13) Uani 1 1 d .
C10 C 0.8947(6) 0.2928(5) 0.6366(5) 0.0259(14) Uani 1 1 d .
C11 C 0.5385(7) 0.3752(6) 0.4726(5) 0.0313(15) Uani 1 1 d .
H11A H 0.5866 0.4411 0.4595 0.038 Uiso 1 1 calc R
H11B H 0.4474 0.3778 0.4716 0.038 Uiso 1 1 calc R
C12 C 0.8538(7) 0.3354(5) 0.4813(5) 0.0282(14) Uani 1 1 d .
H12A H 0.8710 0.4058 0.4681 0.034 Uiso 1 1 calc R
H12B H 0.9363 0.3151 0.4852 0.034 Uiso 1 1 calc R
C13 C 0.3874(7) 0.2144(6) 0.3381(5) 0.0335(16) Uani 1 1 d .
C14 C 0.6195(7) 0.2868(5) 0.3503(5) 0.0269(14) Uani 1 1 d .
H14 H 0.6501 0.3558 0.3345 0.032 Uiso 1 1 calc R
C15 C 0.5414(7) 0.1941(5) 0.2598(5) 0.0275(14) Uani 1 1 d .
H15 H 0.5402 0.2181 0.2011 0.033 Uiso 1 1 calc R
C16 C 0.7364(7) 0.1629(5) 0.3542(5) 0.0281(14) Uani 1 1 d .
C17 C 0.5966(7) 0.0317(5) 0.1984(5) 0.0317(15) Uani 1 1 d .
H17A H 0.6827 0.0146 0.2117 0.038 Uiso 1 1 calc R
H17B H 0.5777 0.0522 0.1376 0.038 Uiso 1 1 calc R
C18 C 0.7174(7) -0.0814(5) 0.8206(5) 0.0329(15) Uani 1 1 d .
H18A H 0.7079 -0.0985 0.8794 0.039 Uiso 1 1 calc R
H18B H 0.8024 -0.0924 0.8162 0.039 Uiso 1 1 calc R
C19 C 0.6795(9) 0.0751(7) 0.9735(6) 0.0451(19) Uani 1 1 d .
H19A H 0.7775 0.0921 1.0106 0.068 Uiso 1 1 calc R
H19B H 0.6289 0.0016 0.9687 0.068 Uiso 1 1 calc R
H19C H 0.6429 0.1227 1.0052 0.068 Uiso 1 1 calc R
C20 C 0.8147(9) 0.2895(7) 0.9663(5) 0.0424(18) Uani 1 1 d .
H20A H 0.7528 0.2964 1.0006 0.064 Uiso 1 1 calc R
H20B H 0.8573 0.3581 0.9565 0.064 Uiso 1 1 calc R
H20C H 0.8869 0.2660 1.0036 0.064 Uiso 1 1 calc R
C21 C 0.8793(8) 0.4970(6) 0.7994(5) 0.0424(18) Uani 1 1 d .
H21A H 0.8290 0.5472 0.7956 0.064 Uiso 1 1 calc R
H21B H 0.9693 0.5294 0.7951 0.064 Uiso 1 1 calc R
H21C H 0.8928 0.4785 0.8603 0.064 Uiso 1 1 calc R
C22 C 0.8306(10) 0.5275(6) 0.6096(6) 0.048(2) Uani 1 1 d .
H22A H 0.9314 0.5518 0.6399 0.072 Uiso 1 1 calc R
H22B H 0.7942 0.5726 0.6442 0.072 Uiso 1 1 calc R
H22C H 0.8051 0.5316 0.5433 0.072 Uiso 1 1 calc R
N1 N 0.5172(6) 0.0639(4) 0.8133(4) 0.0274(12) Uani 1 1 d .
N2 N 0.6128(5) 0.2324(4) 0.8140(4) 0.0247(11) Uani 1 1 d .
N3 N 0.7330(6) 0.0306(5) 0.8288(4) 0.0329(13) Uani 1 1 d .
N4 N 0.8203(6) 0.1939(5) 0.8141(4) 0.0308(13) Uani 1 1 d .
N5 N 0.6514(5) 0.3498(4) 0.7125(4) 0.0237(11) Uani 1 1 d .
N6 N 0.6178(6) 0.3721(4) 0.5668(4) 0.0278(12) Uani 1 1 d .
N7 N 0.8665(6) 0.3172(5) 0.7180(4) 0.0298(12) Uani 1 1 d .
N8 N 0.8373(6) 0.3445(4) 0.5739(4) 0.0278(12) Uani 1 1 d .
N9 N 0.5174(6) 0.2843(5) 0.3966(4) 0.0313(13) Uani 1 1 d .
N10 N 0.4017(6) 0.1551(4) 0.2620(4) 0.0297(12) Uani 1 1 d .
N11 N 0.7360(6) 0.2591(4) 0.4020(4) 0.0283(12) Uani 1 1 d .
N12 N 0.6180(6) 0.1212(4) 0.2739(4) 0.0286(12) Uani 1 1 d .
O1 O 0.3765(5) 0.1466(4) 0.7321(4) 0.0337(11) Uani 1 1 d .
O2 O 0.4271(5) 0.3093(4) 0.6080(3) 0.0334(11) Uani 1 1 d .
O3 O 0.2789(6) 0.2064(5) 0.3503(4) 0.0509(15) Uani 1 1 d .
O4 O 0.8934(7) 0.0602(5) 0.7560(5) 0.0542(16) Uani 1 1 d .
O5 O 0.9626(5) 0.2354(4) 0.6227(4) 0.0345(11) Uani 1 1 d .
O6 O 0.8248(5) 0.1229(4) 0.3801(4) 0.0399(12) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Sr1 O1W 78.55(18) . .
O2 Sr1 O2W 146.00(17) . .
O1W Sr1 O2W 111.6(2) . .
O2 Sr1 O1 76.0(2) . .
O1W Sr1 O1 138.58(16) . .
O2W Sr1 O1 75.9(2) . .
O2 Sr1 O3W 102.1(2) . .
O1W Sr1 O3W 150.8(2) . .
O2W Sr1 O3W 84.5(2) . .
O1 Sr1 O3W 67.49(19) . .
O2 Sr1 O5 143.09(18) . 1_455
O1W Sr1 O5 82.53(17) . 1_455
O2W Sr1 O5 70.7(2) . 1_455
O1 Sr1 O5 135.18(17) . 1_455
O3W Sr1 O5 80.12(19) . 1_455
O2 Sr1 O5W 81.7(2) . .
O1W Sr1 O5W 73.3(2) . .
O2W Sr1 O5W 71.3(2) . .
O1 Sr1 O5W 71.1(2) . .
O3W Sr1 O5W 135.9(2) . .
O5 Sr1 O5W 122.4(2) 1_455 .
O2 Sr1 O4W 69.98(19) . .
O1W Sr1 O4W 77.0(2) . .
O2W Sr1 O4W 142.9(2) . .
O1 Sr1 O4W 122.5(2) . .
O3W Sr1 O4W 75.9(2) . .
O5 Sr1 O4W 75.05(19) 1_455 .
O5W Sr1 O4W 142.3(2) . .
O6W Cd1 Cl2 66.1(3) . .
O6W Cd1 Cl1 56.3(3) . .
Cl2 Cd1 Cl1 107.72(11) . .
O6W Cd1 Cl3 133.6(3) . .
Cl2 Cd1 Cl3 114.23(14) . .
Cl1 Cd1 Cl3 136.35(11) . .
O6W Cd1 Cl4 136.2(3) . .
Cl2 Cd1 Cl4 100.26(13) . .
Cl1 Cd1 Cl4 93.83(15) . .
Cl3 Cd1 Cl4 90.23(16) . .
O6W Cd1 Cl3 54.3(3) . 2_665
Cl2 Cd1 Cl3 94.70(13) . 2_665
Cl1 Cd1 Cl3 84.97(14) . 2_665
Cl3 Cd1 Cl3 80.28(17) . 2_665
Cl4 Cd1 Cl3 164.62(10) . 2_665
Cd1 Cl3 Cd1 99.72(17) . 2_665
O1 C1 N1 126.9(6) . .
O1 C1 N2 125.4(6) . .
N1 C1 N2 107.7(6) . .
N3 C2 N1 112.2(6) . .
N3 C2 C19 111.4(6) . .
N1 C2 C19 112.8(6) . .
N3 C2 C3 101.8(5) . .
N1 C2 C3 102.0(5) . .
C19 C2 C3 115.8(6) . .
N2 C3 N4 111.8(5) . .
N2 C3 C20 112.0(6) . .
N4 C3 C20 111.8(6) . .
N2 C3 C2 102.7(5) . .
N4 C3 C2 102.9(5) . .
C20 C3 C2 115.0(6) . .
O4 C4 N4 127.2(7) . .
O4 C4 N3 123.6(7) . .
N4 C4 N3 109.2(6) . .
N2 C5 N5 114.1(5) . .
N2 C5 H5A 108.7 . .
N5 C5 H5A 108.7 . .
N2 C5 H5B 108.7 . .
N5 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
N4 C6 N7 114.7(6) . .
N4 C6 H6A 108.6 . .
N7 C6 H6A 108.6 . .
N4 C6 H6B 108.6 . .
N7 C6 H6B 108.6 . .
H6A C6 H6B 107.6 . .
O2 C7 N5 125.7(6) . .
O2 C7 N6 124.4(6) . .
N5 C7 N6 109.9(6) . .
N7 C8 N5 112.4(5) . .
N7 C8 C21 111.9(6) . .
N5 C8 C21 111.9(5) . .
N7 C8 C9 103.1(5) . .
N5 C8 C9 101.7(5) . .
C21 C8 C9 115.2(6) . .
N8 C9 N6 113.8(5) . .
N8 C9 C22 111.6(6) . .
N6 C9 C22 111.7(6) . .
N8 C9 C8 101.6(5) . .
N6 C9 C8 102.7(5) . .
C22 C9 C8 114.9(6) . .
O5 C10 N8 125.7(6) . .
O5 C10 N7 125.9(6) . .
N8 C10 N7 108.5(6) . .
N6 C11 N9 113.5(6) . .
N6 C11 H11A 108.9 . .
N9 C11 H11A 108.9 . .
N6 C11 H11B 108.9 . .
N9 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N11 C12 N8 114.3(5) . .
N11 C12 H12A 108.7 . .
N8 C12 H12A 108.7 . .
N11 C12 H12B 108.7 . .
N8 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
O3 C13 N10 125.5(7) . .
O3 C13 N9 126.9(7) . .
N10 C13 N9 107.5(6) . .
N11 C14 N9 114.2(5) . .
N11 C14 C15 103.8(5) . .
N9 C14 C15 103.4(5) . .
N11 C14 H14 111.6 . .
N9 C14 H14 111.6 . .
C15 C14 H14 111.6 . .
N12 C15 N10 114.6(6) . .
N12 C15 C14 103.8(5) . .
N10 C15 C14 103.5(5) . .
N12 C15 H15 111.5 . .
N10 C15 H15 111.5 . .
C14 C15 H15 111.5 . .
O6 C16 N12 126.8(6) . .
O6 C16 N11 125.8(6) . .
N12 C16 N11 107.4(5) . .
N12 C17 N1 114.1(5) . 2_656
N12 C17 H17A 108.7 . .
N1 C17 H17A 108.7 2_656 .
N12 C17 H17B 108.7 . .
N1 C17 H17B 108.7 2_656 .
H17A C17 H17B 107.6 . .
N3 C18 N10 114.2(6) . 2_656
N3 C18 H18A 108.7 . .
N10 C18 H18A 108.7 2_656 .
N3 C18 H18B 108.7 . .
N10 C18 H18B 108.7 2_656 .
H18A C18 H18B 107.6 . .
C2 C19 H19A 109.5 . .
C2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C3 C20 H20A 109.5 . .
C3 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C3 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C8 C21 H21A 109.5 . .
C8 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C8 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C9 C22 H22A 109.5 . .
C9 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C9 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C1 N1 C17 119.7(6) . 2_656
C1 N1 C2 114.3(6) . .
C17 N1 C2 125.0(6) 2_656 .
C1 N2 C5 121.2(5) . .
C1 N2 C3 113.1(5) . .
C5 N2 C3 125.7(5) . .
C4 N3 C18 121.3(6) . .
C4 N3 C2 113.1(6) . .
C18 N3 C2 125.6(6) . .
C4 N4 C6 120.5(6) . .
C4 N4 C3 112.7(5) . .
C6 N4 C3 125.2(6) . .
C7 N5 C5 122.2(5) . .
C7 N5 C8 113.1(5) . .
C5 N5 C8 123.9(5) . .
C7 N6 C11 121.3(6) . .
C7 N6 C9 112.5(5) . .
C11 N6 C9 125.8(5) . .
C10 N7 C6 121.7(6) . .
C10 N7 C8 112.7(5) . .
C6 N7 C8 125.0(5) . .
C10 N8 C12 120.7(5) . .
C10 N8 C9 113.9(5) . .
C12 N8 C9 125.3(5) . .
C13 N9 C11 122.5(6) . .
C13 N9 C14 111.8(6) . .
C11 N9 C14 120.5(6) . .
C13 N10 C15 112.6(6) . .
C13 N10 C18 122.6(6) . 2_656
C15 N10 C18 122.8(5) . 2_656
C16 N11 C14 112.3(5) . .
C16 N11 C12 123.9(6) . .
C14 N11 C12 122.1(5) . .
C16 N12 C17 122.3(6) . .
C16 N12 C15 112.4(5) . .
C17 N12 C15 122.7(6) . .
C1 O1 Sr1 157.7(5) . .
C7 O2 Sr1 156.2(5) . .
C10 O5 Sr1 149.4(5) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O6W Cd1 2.065(10) .
O1W Sr1 2.546(7) .
O2W Sr1 2.567(7) .
O3W Sr1 2.571(7) .
O4W Sr1 2.662(8) .
O5W Sr1 2.639(7) .
Sr1 O2 2.541(6) .
Sr1 O1 2.568(5) .
Sr1 O5 2.601(6) 1_455
Cd1 Cl2 2.465(4) .
Cd1 Cl1 2.518(4) .
Cd1 Cl3 2.535(4) .
Cd1 Cl4 2.596(5) .
Cd1 Cl3 2.895(5) 2_665
Cl3 Cd1 2.895(5) 2_665
C1 O1 1.203(8) .
C1 N1 1.356(9) .
C1 N2 1.392(9) .
C2 N3 1.454(9) .
C2 N1 1.459(9) .
C2 C19 1.506(10) .
C2 C3 1.592(10) .
C3 N2 1.451(9) .
C3 N4 1.461(8) .
C3 C20 1.523(10) .
C4 O4 1.216(9) .
C4 N4 1.349(10) .
C4 N3 1.375(9) .
C5 N2 1.423(9) .
C5 N5 1.456(8) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.436(9) .
C6 N7 1.442(9) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.241(8) .
C7 N5 1.340(9) .
C7 N6 1.353(9) .
C8 N7 1.457(8) .
C8 N5 1.475(8) .
C8 C21 1.533(10) .
C8 C9 1.584(9) .
C9 N8 1.459(8) .
C9 N6 1.464(9) .
C9 C22 1.515(10) .
C10 O5 1.229(8) .
C10 N8 1.360(9) .
C10 N7 1.363(9) .
C11 N6 1.433(9) .
C11 N9 1.452(9) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.439(9) .
C12 N8 1.453(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.209(9) .
C13 N10 1.361(9) .
C13 N9 1.373(10) .
C14 N11 1.436(9) .
C14 N9 1.459(8) .
C14 C15 1.523(9) .
C14 H14 0.9900 .
C15 N12 1.441(8) .
C15 N10 1.456(9) .
C15 H15 0.9900 .
C16 O6 1.207(8) .
C16 N12 1.364(9) .
C16 N11 1.378(9) .
C17 N12 1.433(9) .
C17 N1 1.455(9) 2_656
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N3 1.451(9) .
C18 N10 1.457(9) 2_656
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 H19C 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
N1 C17 1.455(9) 2_656
N10 C18 1.457(9) 2_656
O5 Sr1 2.601(6) 1_655
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 0.000 213 63 ' '
2 0.500 1.000 0.500 89 15 ' '
