#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:32:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180439 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/08/7210867.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_7210867
loop_
_publ_author_name
'Ji, Ning-Ning'
'Cheng, Xiao-Jie'
'Liang, Li-Li'
'Xiao, Xin'
'Zhang, Yun-Qian'
'Xue, Sai-Feng'
'Tao, Zhu'
'Zhu, Qian-Jiang'
_publ_section_title
;
 The synthesis of networks based on the coordination of cucurbit[8]urils
 and alkali or alkaline earth ions in the presence of the polychloride
 transition-metal anions
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7709
_journal_paper_doi               10.1039/c3ce40840j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C144 H446 Cl8 N96 O199 Sr4'
_chemical_formula_weight         7342.05
_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
_cell_angle_alpha                118.963(4)
_cell_angle_beta                 90.299(5)
_cell_angle_gamma                104.709(5)
_cell_formula_units_Z            1
_cell_length_a                   18.733(6)
_cell_length_b                   21.701(7)
_cell_length_c                   22.301(7)
_cell_measurement_temperature    223(2)
_cell_volume                     7584(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0713
_diffrn_reflns_av_sigmaI/netI    0.1386
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            69347
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.8916
_exptl_absorpt_correction_T_min  0.8330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3862
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1487
_refine_ls_number_reflns         25594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1364P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2258
_refine_ls_wR_factor_ref         0.2491
_reflns_number_gt                12059
_reflns_number_total             25594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40840j.txt
_cod_data_source_block           CCDC931661
_cod_original_cell_volume        7583(4)
_cod_database_code               7210867
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
Cl1 Cl -0.55384(12) -0.10603(18) -0.12679(14) 0.1165(10) Uani 1 1 d .
Cl2 Cl 0.5175(4) 1.0550(5) 0.6869(4) 0.169(3) Uani 0.50 1 d P
Cl3 Cl 0.3560(4) 0.2837(5) 0.3862(4) 0.167(3) Uani 0.50 1 d P
Cl4 Cl -0.4342(4) -0.2173(5) -0.2965(4) 0.178(3) Uani 0.50 1 d P
Cl5 Cl 0.5363(4) 0.6588(6) 0.4725(5) 0.184(4) Uani 0.50 1 d P
Cl6 Cl 0.2343(8) 0.4568(4) 0.1097(5) 0.260(7) Uani 0.50 1 d P
Cl7 Cl 0.4473(6) 0.4285(4) 0.2811(6) 0.283(8) Uani 0.50 1 d P
O11W O 0.0917(7) 0.8813(6) 0.7211(6) 0.112(5) Uani 0.50 1 d P
O12W O 0.2092(8) 0.8901(9) 0.7631(6) 0.124(5) Uani 0.50 1 d P
O1W O 0.2026(3) 0.2267(2) 0.3705(2) 0.0528(13) Uani 1 1 d .
O2W O 0.1202(4) 0.4362(3) 0.5203(3) 0.093(2) Uani 1 1 d .
O3W O 0.1089(3) 0.4128(3) 0.3796(3) 0.0649(14) Uani 1 1 d .
O4W O -0.0221(5) 0.8256(5) 0.6493(5) 0.164(4) Uani 1 1 d .
O5W O -0.0193(4) 0.3122(7) 0.4364(6) 0.208(5) Uani 1 1 d .
O6W O 0.3265(3) 0.8398(2) 0.7330(2) 0.0738(16) Uani 1 1 d .
O7W O 0.3566(4) 1.0067(4) 0.7887(4) 0.124(3) Uani 1 1 d .
O8W O 0.3821(4) 0.9201(4) 0.6238(4) 0.125(3) Uani 1 1 d .
O9W O 0.1600(4) 0.7814(4) 0.6656(3) 0.129(3) Uani 1 1 d .
O10W O 0.1607(6) 0.8894(4) 0.5950(6) 0.224(6) Uani 1 1 d .
Sr1 Sr 0.11415(4) 0.31090(4) 0.40564(3) 0.0448(2) Uani 1 1 d .
Sr2 Sr 0.26483(4) 0.89711(4) 0.67424(4) 0.0561(2) Uani 1 1 d .
C1 C 0.2889(3) 0.1663(3) 0.1960(3) 0.0342(15) Uani 1 1 d .
C2 C 0.3745(3) 0.1689(3) 0.1218(3) 0.0345(15) Uani 1 1 d .
H2 H 0.4278 0.1836 0.1390 0.041 Uiso 1 1 calc R
C3 C 0.3447(3) 0.2351(3) 0.1467(3) 0.0345(15) Uani 1 1 d .
H3 H 0.3852 0.2815 0.1691 0.041 Uiso 1 1 calc R
C4 C 0.3199(3) 0.1651(3) 0.0251(3) 0.0408(16) Uani 1 1 d .
C5 C 0.2667(3) 0.2883(3) 0.2427(3) 0.0369(15) Uani 1 1 d .
H5A H 0.3059 0.3346 0.2608 0.044 Uiso 1 1 calc R
H5B H 0.2543 0.2810 0.2814 0.044 Uiso 1 1 calc R
C6 C 0.2842(4) 0.2798(4) 0.0771(3) 0.0433(17) Uani 1 1 d .
H6A H 0.3219 0.3268 0.1053 0.052 Uiso 1 1 calc R
H6B H 0.2815 0.2690 0.0294 0.052 Uiso 1 1 calc R
C7 C 0.1346(3) 0.2829(3) 0.2336(3) 0.0345(15) Uani 1 1 d .
C8 C 0.2070(3) 0.3310(3) 0.1735(3) 0.0315(14) Uani 1 1 d .
H8 H 0.2462 0.3784 0.1959 0.038 Uiso 1 1 calc R
C9 C 0.1282(3) 0.3408(3) 0.1701(3) 0.0349(15) Uani 1 1 d .
H9 H 0.1303 0.3929 0.1942 0.042 Uiso 1 1 calc R
C10 C 0.1547(4) 0.2771(3) 0.0570(3) 0.0417(16) Uani 1 1 d .
C11 C 0.0190(3) 0.3161(3) 0.2289(3) 0.0349(15) Uani 1 1 d .
H11A H 0.0247 0.3685 0.2512 0.042 Uiso 1 1 calc R
H11B H 0.0102 0.3015 0.2637 0.042 Uiso 1 1 calc R
C12 C 0.0449(3) 0.3237(3) 0.0696(3) 0.0359(15) Uani 1 1 d .
H12A H 0.0516 0.3762 0.0972 0.043 Uiso 1 1 calc R
H12B H 0.0502 0.3121 0.0223 0.043 Uiso 1 1 calc R
C13 C -0.1057(3) 0.2322(4) 0.1789(3) 0.0355(15) Uani 1 1 d .
C14 C -0.0638(3) 0.3058(3) 0.1329(3) 0.0332(15) Uani 1 1 d .
H14 H -0.0545 0.3593 0.1601 0.040 Uiso 1 1 calc R
C15 C -0.1480(3) 0.2653(3) 0.1044(3) 0.0347(15) Uani 1 1 d .
H15 H -0.1783 0.2994 0.1174 0.042 Uiso 1 1 calc R
C16 C -0.0815(4) 0.2392(3) 0.0113(3) 0.0351(15) Uani 1 1 d .
C17 C -0.2416(4) 0.1803(4) 0.1365(3) 0.062(2) Uani 1 1 d .
H17A H -0.2413 0.1698 0.1741 0.075 Uiso 1 1 calc R
H17B H -0.2730 0.2123 0.1455 0.075 Uiso 1 1 calc R
C18 C -0.2180(4) 0.1910(3) -0.0201(3) 0.0417(17) Uani 1 1 d .
H18A H -0.2493 0.2236 -0.0035 0.050 Uiso 1 1 calc R
H18B H -0.2052 0.1860 -0.0640 0.050 Uiso 1 1 calc R
C19 C -0.2986(3) 0.0479(4) 0.0716(3) 0.0463(18) Uani 1 1 d .
C20 C -0.3111(3) 0.1089(4) 0.0120(3) 0.0421(17) Uani 1 1 d .
H20 H -0.3437 0.1409 0.0249 0.051 Uiso 1 1 calc R
C21 C -0.3548(3) 0.0270(3) -0.0312(3) 0.0283(13) Uani 1 1 d .
H21 H -0.4078 0.0206 -0.0423 0.034 Uiso 1 1 calc R
C22 C -0.2649(4) 0.0576(3) -0.0928(3) 0.0368(16) Uani 1 1 d .
C23 C -0.3880(4) -0.0737(3) -0.0005(3) 0.0424(16) Uani 1 1 d .
H23A H -0.4390 -0.0833 -0.0191 0.051 Uiso 1 1 calc R
H23B H -0.3887 -0.0725 0.0436 0.051 Uiso 1 1 calc R
C24 C -0.3485(4) -0.0691(3) -0.1548(3) 0.0419(16) Uani 1 1 d .
H24A H -0.3285 -0.0656 -0.1934 0.050 Uiso 1 1 calc R
H24B H -0.4025 -0.0817 -0.1640 0.050 Uiso 1 1 calc R
C25 C -0.1652(3) 0.4723(3) 0.2659(3) 0.0353(15) Uani 1 1 d .
C26 C -0.2275(3) 0.5600(3) 0.3228(3) 0.0275(13) Uani 1 1 d .
H26 H -0.2710 0.5592 0.2975 0.033 Uiso 1 1 calc R
C27 C -0.1548(3) 0.5960(3) 0.3077(3) 0.0314(14) Uani 1 1 d .
H27 H -0.1626 0.6188 0.2805 0.038 Uiso 1 1 calc R
C28 C -0.1570(4) 0.6572(3) 0.4277(3) 0.0345(15) Uani 1 1 d .
C29 C -0.0642(3) 0.5386(3) 0.2293(3) 0.0328(14) Uani 1 1 d .
H29A H -0.0735 0.5636 0.2053 0.039 Uiso 1 1 calc R
H29B H -0.0663 0.4886 0.1947 0.039 Uiso 1 1 calc R
C30 C -0.0487(3) 0.7114(3) 0.3882(3) 0.0389(16) Uani 1 1 d .
H30A H -0.0425 0.7523 0.4350 0.047 Uiso 1 1 calc R
H30B H -0.0582 0.7279 0.3563 0.047 Uiso 1 1 calc R
C31 C 0.0646(3) 0.5412(3) 0.2612(3) 0.0333(14) Uani 1 1 d .
C32 C 0.0410(3) 0.6541(3) 0.3077(3) 0.0303(14) Uani 1 1 d .
H32 H 0.0305 0.6762 0.2806 0.036 Uiso 1 1 calc R
C33 C 0.1249(3) 0.6676(3) 0.3235(3) 0.0345(15) Uani 1 1 d .
H33 H 0.1537 0.6927 0.3009 0.041 Uiso 1 1 calc R
C34 C 0.0804(4) 0.7253(3) 0.4278(4) 0.0437(17) Uani 1 1 d .
C35 C 0.2006(3) 0.5764(3) 0.2858(3) 0.0359(15) Uani 1 1 d .
H35A H 0.1916 0.5256 0.2493 0.043 Uiso 1 1 calc R
H35B H 0.2321 0.6075 0.2704 0.043 Uiso 1 1 calc R
C36 C 0.2190(3) 0.7510(3) 0.4339(3) 0.0381(16) Uani 1 1 d .
H36A H 0.2486 0.7672 0.4058 0.046 Uiso 1 1 calc R
H36B H 0.2184 0.7945 0.4770 0.046 Uiso 1 1 calc R
C37 C 0.2491(3) 0.5295(3) 0.3530(3) 0.0303(14) Uani 1 1 d .
C38 C 0.2904(3) 0.6571(3) 0.3980(3) 0.0335(14) Uani 1 1 d .
H38 H 0.3240 0.6807 0.3766 0.040 Uiso 1 1 calc R
C39 C 0.3341(3) 0.6365(3) 0.4422(3) 0.0309(14) Uani 1 1 d .
H39 H 0.3878 0.6489 0.4404 0.037 Uiso 1 1 calc R
C40 C 0.2743(3) 0.7225(3) 0.5146(3) 0.0383(15) Uani 1 1 d .
C41 C 0.3345(3) 0.5119(3) 0.4227(3) 0.0374(16) Uani 1 1 d .
H41A H 0.3880 0.5287 0.4242 0.045 Uiso 1 1 calc R
H41B H 0.3161 0.4620 0.3838 0.045 Uiso 1 1 calc R
C42 C 0.3614(3) 0.6922(3) 0.5732(3) 0.0384(16) Uani 1 1 d .
H42A H 0.4133 0.6998 0.5665 0.046 Uiso 1 1 calc R
H42B H 0.3577 0.7369 0.6134 0.046 Uiso 1 1 calc R
C43 C 0.2869(3) 0.4472(3) 0.4859(3) 0.0316(14) Uani 1 1 d .
C44 C 0.3638(3) 0.5689(3) 0.5536(3) 0.0303(14) Uani 1 1 d .
H44 H 0.4173 0.5813 0.5510 0.036 Uiso 1 1 calc R
C45 C 0.3445(3) 0.5329(3) 0.5994(3) 0.0328(14) Uani 1 1 d .
H45 H 0.3896 0.5342 0.6230 0.039 Uiso 1 1 calc R
C46 C 0.3041(3) 0.6370(3) 0.6432(3) 0.0386(16) Uani 1 1 d .
C47 C 0.2860(3) 0.3987(3) 0.5650(3) 0.0319(14) Uani 1 1 d .
H47A H 0.3304 0.4046 0.5922 0.038 Uiso 1 1 calc R
H47B H 0.2764 0.3524 0.5217 0.038 Uiso 1 1 calc R
C48 C 0.2878(4) 0.5732(4) 0.7093(3) 0.0445(17) Uani 1 1 d .
H48A H 0.2809 0.6196 0.7440 0.053 Uiso 1 1 calc R
H48B H 0.3312 0.5674 0.7275 0.053 Uiso 1 1 calc R
C49 C 0.2910(4) 0.9789(4) 0.4806(4) 0.0439(17) Uani 1 1 d .
C50 C 0.3332(3) 1.0468(3) 0.4240(3) 0.0317(14) Uani 1 1 d .
H50 H 0.3755 1.0399 0.3984 0.038 Uiso 1 1 calc R
C51 C 0.3590(4) 1.0951(3) 0.5008(3) 0.0365(15) Uani 1 1 d .
H51 H 0.4133 1.1166 0.5121 0.044 Uiso 1 1 calc R
C52 C 0.2851(3) 1.1459(3) 0.4628(3) 0.0337(14) Uani 1 1 d .
C53 C 0.3592(4) 1.0627(4) 0.5961(3) 0.0457(17) Uani 1 1 d .
H53A H 0.4126 1.0859 0.6055 0.055 Uiso 1 1 calc R
H53B H 0.3508 1.0161 0.5948 0.055 Uiso 1 1 calc R
C54 C 0.3397(4) 1.2207(3) 0.5867(3) 0.0382(15) Uani 1 1 d .
H54A H 0.3936 1.2395 0.5984 0.046 Uiso 1 1 calc R
H54B H 0.3219 1.2570 0.5827 0.046 Uiso 1 1 calc R
C55 C 0.2852(4) 1.0858(4) 0.6910(3) 0.0413(17) Uani 1 1 d .
C56 C 0.3431(3) 1.1880(3) 0.6809(3) 0.0385(16) Uani 1 1 d .
H56 H 0.3971 1.2118 0.6926 0.046 Uiso 1 1 calc R
C57 C 0.3047(3) 1.2108(4) 0.7482(3) 0.0412(16) Uani 1 1 d .
H57 H 0.3416 1.2427 0.7904 0.049 Uiso 1 1 calc R
C58 C 0.2621(3) 1.2523(3) 0.6779(3) 0.0379(15) Uani 1 1 d .
C59 C 0.2366(4) 1.1389(4) 0.8009(4) 0.0499(18) Uani 1 1 d .
H59A H 0.2685 1.1776 0.8439 0.060 Uiso 1 1 calc R
H59B H 0.2355 1.0920 0.7967 0.060 Uiso 1 1 calc R
C60 C 0.2226(3) 1.2969(3) 0.7943(3) 0.0365(15) Uani 1 1 d .
H60A H 0.2563 1.3227 0.8378 0.044 Uiso 1 1 calc R
H60B H 0.2132 1.3336 0.7849 0.044 Uiso 1 1 calc R
C61 C 0.0978(4) 1.0880(4) 0.7871(4) 0.0497(18) Uani 1 1 d .
C62 C 0.1458(3) 1.2172(3) 0.8403(3) 0.0362(15) Uani 1 1 d .
H62 H 0.1758 1.2488 0.8865 0.043 Uiso 1 1 calc R
C63 C 0.0619(3) 1.1959(3) 0.8445(3) 0.0368(15) Uani 1 1 d .
H63 H 0.0528 1.2165 0.8927 0.044 Uiso 1 1 calc R
C64 C 0.0868(3) 1.2651(3) 0.7880(3) 0.0286(14) Uani 1 1 d .
C65 C -0.0298(3) 1.0730(3) 0.8134(3) 0.0368(15) Uani 1 1 d .
H65A H -0.0242 1.0255 0.8022 0.044 Uiso 1 1 calc R
H65B H -0.0388 1.0969 0.8611 0.044 Uiso 1 1 calc R
C66 C -0.0412(3) 1.2371(3) 0.8127(3) 0.0356(15) Uani 1 1 d .
H66A H -0.0515 1.2544 0.8598 0.043 Uiso 1 1 calc R
H66B H -0.0431 1.2743 0.8009 0.043 Uiso 1 1 calc R
C67 C -0.1388(3) 0.9915(3) 0.7244(3) 0.0334(14) Uani 1 1 d .
C68 C -0.1328(3) 1.1164(3) 0.7864(3) 0.0313(14) Uani 1 1 d .
H68 H -0.1401 1.1397 0.8352 0.038 Uiso 1 1 calc R
C69 C -0.2070(3) 1.0728(3) 0.7376(3) 0.0355(15) Uani 1 1 d .
H69 H -0.2501 1.0784 0.7624 0.043 Uiso 1 1 calc R
C70 C -0.1413(3) 1.1617(3) 0.7118(3) 0.0354(15) Uani 1 1 d .
C71 C 0.2696(3) 1.0664(3) 0.3348(3) 0.0374(15) Uani 1 1 d .
H71A H 0.3111 1.0561 0.3096 0.045 Uiso 1 1 calc R
H71B H 0.2608 1.1090 0.3358 0.045 Uiso 1 1 calc R
C72 C -0.2680(3) 1.0911(3) 0.6477(3) 0.0408(16) Uani 1 1 d .
H72A H -0.3100 1.0928 0.6731 0.049 Uiso 1 1 calc R
H72B H -0.2592 1.1311 0.6378 0.049 Uiso 1 1 calc R
N1 N 0.3287(3) 0.1272(3) 0.1501(2) 0.0325(12) Uani 1 1 d .
N2 N 0.2950(3) 0.2300(3) 0.1953(2) 0.0372(13) Uani 1 1 d .
N3 N 0.3597(3) 0.1329(3) 0.0474(2) 0.0420(13) Uani 1 1 d .
N4 N 0.3066(3) 0.2226(3) 0.0821(2) 0.0375(12) Uani 1 1 d .
N5 N 0.2020(3) 0.2941(2) 0.2132(2) 0.0323(12) Uani 1 1 d .
N6 N 0.0872(3) 0.3031(3) 0.2038(2) 0.0330(12) Uani 1 1 d .
N7 N 0.2125(3) 0.2860(3) 0.0997(2) 0.0345(12) Uani 1 1 d .
N8 N 0.1034(3) 0.3057(3) 0.0964(2) 0.0329(12) Uani 1 1 d .
N9 N -0.0451(3) 0.2769(3) 0.1753(2) 0.0337(12) Uani 1 1 d .
N10 N -0.1639(3) 0.2206(3) 0.1368(3) 0.0437(14) Uani 1 1 d .
N11 N -0.0290(3) 0.2847(3) 0.0705(2) 0.0338(12) Uani 1 1 d .
N12 N -0.1482(3) 0.2251(3) 0.0307(2) 0.0357(12) Uani 1 1 d .
N13 N -0.2739(3) 0.1127(3) 0.0731(2) 0.0419(13) Uani 1 1 d .
N14 N -0.3446(3) -0.0033(3) 0.0111(2) 0.0368(13) Uani 1 1 d .
N15 N -0.2589(3) 0.1212(3) -0.0309(2) 0.0362(12) Uani 1 1 d .
N16 N -0.3209(3) 0.0015(3) -0.0924(2) 0.0349(12) Uani 1 1 d .
N17 N -0.2235(3) 0.4857(2) 0.3008(2) 0.0321(12) Uani 1 1 d .
N18 N -0.1205(3) 0.5366(2) 0.2709(2) 0.0320(12) Uani 1 1 d .
N19 N -0.2228(3) 0.6053(2) 0.3972(2) 0.0338(12) Uani 1 1 d .
N20 N -0.1121(3) 0.6513(2) 0.3781(2) 0.0294(11) Uani 1 1 d .
N21 N 0.0104(3) 0.5764(2) 0.2703(2) 0.0323(12) Uani 1 1 d .
N22 N 0.1307(3) 0.5929(2) 0.2955(2) 0.0309(12) Uani 1 1 d .
N23 N 0.0198(3) 0.6900(2) 0.3769(2) 0.0340(12) Uani 1 1 d .
N24 N 0.1427(3) 0.7111(3) 0.3973(3) 0.0387(13) Uani 1 1 d .
N25 N 0.2397(3) 0.5869(2) 0.3464(2) 0.0309(12) Uani 1 1 d .
N26 N 0.3001(3) 0.5587(2) 0.4113(2) 0.0345(12) Uani 1 1 d .
N27 N 0.2531(3) 0.7076(3) 0.4486(2) 0.0363(12) Uani 1 1 d .
N28 N 0.3168(3) 0.6804(2) 0.5120(2) 0.0353(12) Uani 1 1 d .
N29 N 0.3201(2) 0.5111(2) 0.4865(2) 0.0290(11) Uani 1 1 d .
N30 N 0.3004(3) 0.4575(2) 0.5501(2) 0.0293(11) Uani 1 1 d .
N31 N 0.3391(3) 0.6327(2) 0.5870(2) 0.0337(12) Uani 1 1 d .
N32 N 0.3026(3) 0.5772(3) 0.6484(2) 0.0359(12) Uani 1 1 d .
N33 N 0.2870(3) 0.9772(3) 0.4164(2) 0.0355(12) Uani 1 1 d .
N34 N 0.3314(3) 1.0487(3) 0.5301(2) 0.0353(12) Uani 1 1 d .
N35 N 0.2902(3) 1.0842(2) 0.4055(2) 0.0339(12) Uani 1 1 d .
N36 N 0.3195(3) 1.1517(2) 0.5197(2) 0.0345(12) Uani 1 1 d .
N37 N 0.3259(3) 1.1090(3) 0.6522(2) 0.0374(13) Uani 1 1 d .
N38 N 0.2680(3) 1.1432(3) 0.7437(3) 0.0378(13) Uani 1 1 d .
N39 N 0.3087(3) 1.2109(3) 0.6417(2) 0.0333(12) Uani 1 1 d .
N40 N 0.2581(3) 1.2504(3) 0.7389(2) 0.0380(13) Uani 1 1 d .
N41 N 0.1605(3) 1.1462(3) 0.8041(3) 0.0381(13) Uani 1 1 d .
N42 N 0.0386(3) 1.1165(3) 0.8081(3) 0.0383(13) Uani 1 1 d .
N43 N 0.1527(3) 1.2548(3) 0.8013(2) 0.0355(12) Uani 1 1 d .
N44 N 0.0330(3) 1.2296(3) 0.8101(2) 0.0347(12) Uani 1 1 d .
N45 N -0.0933(3) 1.0612(3) 0.7698(3) 0.0374(13) Uani 1 1 d .
N46 N -0.2034(3) 0.9965(2) 0.7022(2) 0.0323(12) Uani 1 1 d .
N47 N -0.0988(3) 1.1702(3) 0.7670(2) 0.0370(13) Uani 1 1 d .
N48 N -0.2030(3) 1.1025(3) 0.6907(2) 0.0380(13) Uani 1 1 d .
O1 O 0.2516(2) 0.1494(2) 0.2338(2) 0.0418(11) Uani 1 1 d .
O2 O 0.1183(2) 0.2594(2) 0.2740(2) 0.0396(10) Uani 1 1 d .
O3 O -0.1058(3) 0.1987(3) 0.2133(2) 0.0589(13) Uani 1 1 d .
O4 O -0.2809(3) 0.0375(3) 0.1195(2) 0.0646(14) Uani 1 1 d .
O5 O 0.3008(3) 0.1461(3) -0.0353(2) 0.0639(14) Uani 1 1 d .
O6 O 0.1495(3) 0.2475(3) -0.0062(2) 0.0523(12) Uani 1 1 d .
O7 O -0.0659(2) 0.2179(2) -0.0485(2) 0.0422(11) Uani 1 1 d .
O8 O -0.2284(2) 0.0522(2) -0.1396(2) 0.0446(11) Uani 1 1 d .
O9 O -0.1513(2) 0.4122(2) 0.2365(2) 0.0489(12) Uani 1 1 d .
O10 O 0.0532(2) 0.4741(2) 0.2262(2) 0.0455(11) Uani 1 1 d .
O11 O 0.2167(2) 0.4661(2) 0.3151(2) 0.0422(11) Uani 1 1 d .
O12 O 0.2521(2) 0.3894(2) 0.4347(2) 0.0368(10) Uani 1 1 d .
O13 O -0.1387(2) 0.7039(2) 0.49002(19) 0.0357(10) Uani 1 1 d .
O14 O 0.0799(2) 0.7629(2) 0.4896(2) 0.0507(12) Uani 1 1 d .
O15 O 0.2587(2) 0.7696(2) 0.5676(2) 0.0506(12) Uani 1 1 d .
O16 O 0.2804(2) 0.6879(2) 0.6822(2) 0.0464(11) Uani 1 1 d .
O17 O 0.2641(3) 0.9253(3) 0.4869(2) 0.0569(13) Uani 1 1 d .
O18 O 0.2674(3) 1.0223(3) 0.6791(3) 0.0592(13) Uani 1 1 d .
O19 O 0.0944(2) 1.0230(2) 0.7597(3) 0.0568(13) Uani 1 1 d .
O20 O -0.1235(2) 0.9337(2) 0.7061(2) 0.0423(11) Uani 1 1 d .
O21 O 0.2543(2) 1.1894(2) 0.4634(2) 0.0478(12) Uani 1 1 d .
O22 O 0.2303(3) 1.2827(2) 0.6588(2) 0.0485(12) Uani 1 1 d .
O23 O 0.0779(2) 1.3007(2) 0.7614(2) 0.0470(11) Uani 1 1 d .
O24 O -0.1269(2) 1.2004(2) 0.6850(2) 0.0497(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'
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
O13 Sr1 O3W 139.09(14) 2_566 .
O13 Sr1 O12 87.30(13) 2_566 .
O3W Sr1 O12 76.76(14) . .
O13 Sr1 O2 145.91(12) 2_566 .
O3W Sr1 O2 72.72(14) . .
O12 Sr1 O2 90.82(13) . .
O13 Sr1 O5W 87.1(3) 2_566 .
O3W Sr1 O5W 85.0(3) . .
O12 Sr1 O5W 144.7(3) . .
O2 Sr1 O5W 112.4(3) . .
O13 Sr1 O1W 74.45(12) 2_566 .
O3W Sr1 O1W 130.79(16) . .
O12 Sr1 O1W 69.49(13) . .
O2 Sr1 O1W 73.05(12) . .
O5W Sr1 O1W 141.2(3) . .
O13 Sr1 O2W 71.56(14) 2_566 .
O3W Sr1 O2W 68.02(16) . .
O12 Sr1 O2W 75.21(17) . .
O2 Sr1 O2W 140.34(15) . .
O5W Sr1 O2W 69.9(3) . .
O1W Sr1 O2W 131.43(16) . .
O13 Sr1 O4W 84.2(2) 2_566 2_566
O3W Sr1 O4W 128.9(2) . 2_566
O12 Sr1 O4W 144.9(2) . 2_566
O2 Sr1 O4W 78.0(2) . 2_566
O5W Sr1 O4W 68.8(4) . 2_566
O1W Sr1 O4W 75.4(2) . 2_566
O2W Sr1 O4W 132.7(3) . 2_566
O12W Sr2 O8W 149.1(4) . .
O12W Sr2 O10W 105.2(5) . .
O8W Sr2 O10W 105.3(4) . .
O12W Sr2 O15 114.1(4) . .
O8W Sr2 O15 75.03(19) . .
O10W Sr2 O15 82.0(2) . .
O12W Sr2 O6W 64.6(3) . .
O8W Sr2 O6W 90.1(2) . .
O10W Sr2 O6W 151.4(2) . .
O15 Sr2 O6W 78.99(14) . .
O12W Sr2 O18 110.5(4) . .
O8W Sr2 O18 79.08(18) . .
O10W Sr2 O18 64.1(2) . .
O15 Sr2 O18 129.44(15) . .
O6W Sr2 O18 143.83(15) . .
O12W Sr2 O7W 75.8(4) . .
O8W Sr2 O7W 79.6(3) . .
O10W Sr2 O7W 134.1(2) . .
O15 Sr2 O7W 140.8(2) . .
O6W Sr2 O7W 71.55(19) . .
O18 Sr2 O7W 72.58(19) . .
O12W Sr2 O9W 52.9(4) . .
O8W Sr2 O9W 138.0(2) . .
O10W Sr2 O9W 80.9(3) . .
O15 Sr2 O9W 64.61(17) . .
O6W Sr2 O9W 71.7(2) . .
O18 Sr2 O9W 136.4(2) . .
O7W Sr2 O9W 125.9(2) . .
O1 C1 N1 127.0(6) . .
O1 C1 N2 122.9(5) . .
N1 C1 N2 110.1(6) . .
N3 C2 N1 113.4(5) . .
N3 C2 C3 104.1(4) . .
N1 C2 C3 102.4(4) . .
N3 C2 H2 112.1 . .
N1 C2 H2 112.1 . .
C3 C2 H2 112.1 . .
N2 C3 N4 114.5(4) . .
N2 C3 C2 104.8(5) . .
N4 C3 C2 103.0(5) . .
N2 C3 H3 111.4 . .
N4 C3 H3 111.4 . .
C2 C3 H3 111.4 . .
O5 C4 N4 126.0(6) . .
O5 C4 N3 125.9(6) . .
N4 C4 N3 108.1(5) . .
N2 C5 N5 114.5(5) . .
N2 C5 H5A 108.6 . .
N5 C5 H5A 108.6 . .
N2 C5 H5B 108.6 . .
N5 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
N7 C6 N4 112.6(5) . .
N7 C6 H6A 109.1 . .
N4 C6 H6A 109.1 . .
N7 C6 H6B 109.1 . .
N4 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
O2 C7 N5 125.2(5) . .
O2 C7 N6 125.2(6) . .
N5 C7 N6 109.5(5) . .
N5 C8 N7 115.3(4) . .
N5 C8 C9 103.1(5) . .
N7 C8 C9 102.2(4) . .
N5 C8 H8 111.8 . .
N7 C8 H8 111.8 . .
C9 C8 H8 111.8 . .
N8 C9 N6 114.7(5) . .
N8 C9 C8 103.3(4) . .
N6 C9 C8 103.8(4) . .
N8 C9 H9 111.5 . .
N6 C9 H9 111.5 . .
C8 C9 H9 111.5 . .
O6 C10 N7 125.2(6) . .
O6 C10 N8 126.5(6) . .
N7 C10 N8 108.2(5) . .
N6 C11 N9 113.4(4) . .
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 113.0(5) . .
N11 C12 H12A 109.0 . .
N8 C12 H12A 109.0 . .
N11 C12 H12B 109.0 . .
N8 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
O3 C13 N10 124.6(6) . .
O3 C13 N9 123.9(5) . .
N10 C13 N9 111.1(6) . .
N9 C14 N11 114.4(4) . .
N9 C14 C15 104.4(5) . .
N11 C14 C15 103.3(4) . .
N9 C14 H14 111.4 . .
N11 C14 H14 111.4 . .
C15 C14 H14 111.4 . .
N12 C15 N10 114.9(5) . .
N12 C15 C14 102.6(4) . .
N10 C15 C14 100.8(4) . .
N12 C15 H15 112.5 . .
N10 C15 H15 112.5 . .
C14 C15 H15 112.5 . .
O7 C16 N12 128.5(5) . .
O7 C16 N11 123.4(6) . .
N12 C16 N11 108.0(5) . .
N13 C17 N10 114.4(5) . .
N13 C17 H17A 108.7 . .
N10 C17 H17A 108.7 . .
N13 C17 H17B 108.7 . .
N10 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
N15 C18 N12 113.1(5) . .
N15 C18 H18A 109.0 . .
N12 C18 H18A 109.0 . .
N15 C18 H18B 109.0 . .
N12 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
O4 C19 N13 124.1(6) . .
O4 C19 N14 125.8(7) . .
N13 C19 N14 110.1(6) . .
N15 C20 N13 112.3(5) . .
N15 C20 C21 104.5(4) . .
N13 C20 C21 102.2(5) . .
N15 C20 H20 112.4 . .
N13 C20 H20 112.4 . .
C21 C20 H20 112.4 . .
N14 C21 N16 114.9(5) . .
N14 C21 C20 104.9(4) . .
N16 C21 C20 103.7(5) . .
N14 C21 H21 111.0 . .
N16 C21 H21 111.0 . .
C20 C21 H21 111.0 . .
O8 C22 N15 125.9(6) . .
O8 C22 N16 126.8(5) . .
N15 C22 N16 107.3(5) . .
N14 C23 N3 113.0(5) . 2
N14 C23 H23A 109.0 . .
N3 C23 H23A 109.0 2 .
N14 C23 H23B 109.0 . .
N3 C23 H23B 109.0 2 .
H23A C23 H23B 107.8 . .
N16 C24 N1 112.7(5) . 2
N16 C24 H24A 109.1 . .
N1 C24 H24A 109.1 2 .
N16 C24 H24B 109.1 . .
N1 C24 H24B 109.1 2 .
H24A C24 H24B 107.8 . .
O9 C25 N17 125.5(6) . .
O9 C25 N18 124.4(6) . .
N17 C25 N18 110.1(5) . .
N19 C26 N17 113.4(4) . .
N19 C26 C27 103.3(4) . .
N17 C26 C27 103.6(4) . .
N19 C26 H26 111.9 . .
N17 C26 H26 111.9 . .
C27 C26 H26 111.9 . .
N18 C27 N20 111.5(4) . .
N18 C27 C26 104.9(4) . .
N20 C27 C26 103.3(4) . .
N18 C27 H27 112.2 . .
N20 C27 H27 112.2 . .
C26 C27 H27 112.2 . .
O13 C28 N19 126.8(6) . .
O13 C28 N20 124.4(6) . .
N19 C28 N20 108.8(5) . .
N18 C29 N21 112.1(4) . .
N18 C29 H29A 109.2 . .
N21 C29 H29A 109.2 . .
N18 C29 H29B 109.2 . .
N21 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
N20 C30 N23 111.9(5) . .
N20 C30 H30A 109.2 . .
N23 C30 H30A 109.2 . .
N20 C30 H30B 109.2 . .
N23 C30 H30B 109.2 . .
H30A C30 H30B 107.9 . .
O10 C31 N22 127.2(5) . .
O10 C31 N21 124.5(6) . .
N22 C31 N21 108.3(5) . .
N21 C32 N23 114.3(5) . .
N21 C32 C33 105.0(4) . .
N23 C32 C33 102.9(4) . .
N21 C32 H32 111.4 . .
N23 C32 H32 111.4 . .
C33 C32 H32 111.4 . .
N24 C33 N22 113.4(5) . .
N24 C33 C32 105.1(5) . .
N22 C33 C32 102.4(4) . .
N24 C33 H33 111.8 . .
N22 C33 H33 111.8 . .
C32 C33 H33 111.8 . .
O14 C34 N23 126.0(6) . .
O14 C34 N24 125.6(6) . .
N23 C34 N24 108.4(6) . .
N25 C35 N22 113.8(5) . .
N25 C35 H35A 108.8 . .
N22 C35 H35A 108.8 . .
N25 C35 H35B 108.8 . .
N22 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
N27 C36 N24 112.6(5) . .
N27 C36 H36A 109.1 . .
N24 C36 H36A 109.1 . .
N27 C36 H36B 109.1 . .
N24 C36 H36B 109.1 . .
H36A C36 H36B 107.8 . .
O11 C37 N26 127.0(5) . .
O11 C37 N25 125.0(5) . .
N26 C37 N25 108.0(5) . .
N25 C38 N27 113.9(5) . .
N25 C38 C39 103.6(4) . .
N27 C38 C39 103.5(4) . .
N25 C38 H38 111.7 . .
N27 C38 H38 111.7 . .
C39 C38 H38 111.7 . .
N26 C39 N28 114.2(5) . .
N26 C39 C38 102.8(4) . .
N28 C39 C38 102.2(4) . .
N26 C39 H39 112.3 . .
N28 C39 H39 112.3 . .
C38 C39 H39 112.3 . .
O15 C40 N28 125.8(6) . .
O15 C40 N27 124.6(6) . .
N28 C40 N27 109.6(5) . .
N26 C41 N29 113.4(4) . .
N26 C41 H41A 108.9 . .
N29 C41 H41A 108.9 . .
N26 C41 H41B 108.9 . .
N29 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
N31 C42 N28 114.0(5) . .
N31 C42 H42A 108.8 . .
N28 C42 H42A 108.8 . .
N31 C42 H42B 108.8 . .
N28 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
O12 C43 N30 125.6(6) . .
O12 C43 N29 125.2(5) . .
N30 C43 N29 109.2(5) . .
N31 C44 N29 115.1(4) . .
N31 C44 C45 103.5(4) . .
N29 C44 C45 102.0(4) . .
N31 C44 H44 111.8 . .
N29 C44 H44 111.8 . .
C45 C44 H44 111.8 . .
N32 C45 N30 114.3(4) . .
N32 C45 C44 103.4(4) . .
N30 C45 C44 103.6(4) . .
N32 C45 H45 111.6 . .
N30 C45 H45 111.6 . .
C44 C45 H45 111.6 . .
O16 C46 N32 126.1(6) . .
O16 C46 N31 124.9(6) . .
N32 C46 N31 109.0(5) . .
N30 C47 N19 114.1(4) . 2_566
N30 C47 H47A 108.7 . .
N19 C47 H47A 108.7 2_566 .
N30 C47 H47B 108.7 . .
N19 C47 H47B 108.7 2_566 .
H47A C47 H47B 107.6 . .
N32 C48 N17 114.8(5) . 2_566
N32 C48 H48A 108.6 . .
N17 C48 H48A 108.6 2_566 .
N32 C48 H48B 108.6 . .
N17 C48 H48B 108.6 2_566 .
H48A C48 H48B 107.5 . .
O17 C49 N34 128.9(6) . .
O17 C49 N33 123.6(6) . .
N34 C49 N33 107.4(6) . .
N35 C50 N33 112.8(4) . .
N35 C50 C51 105.5(4) . .
N33 C50 C51 104.0(5) . .
N35 C50 H50 111.4 . .
N33 C50 H50 111.4 . .
C51 C50 H50 111.4 . .
N34 C51 N36 111.6(5) . .
N34 C51 C50 105.5(5) . .
N36 C51 C50 102.2(4) . .
N34 C51 H51 112.3 . .
N36 C51 H51 112.3 . .
C50 C51 H51 112.3 . .
O21 C52 N36 125.1(6) . .
O21 C52 N35 125.6(5) . .
N36 C52 N35 109.3(5) . .
N34 C53 N37 114.4(5) . .
N34 C53 H53A 108.7 . .
N37 C53 H53A 108.7 . .
N34 C53 H53B 108.7 . .
N37 C53 H53B 108.7 . .
H53A C53 H53B 107.6 . .
N39 C54 N36 112.3(5) . .
N39 C54 H54A 109.1 . .
N36 C54 H54A 109.1 . .
N39 C54 H54B 109.1 . .
N36 C54 H54B 109.1 . .
H54A C54 H54B 107.9 . .
O18 C55 N37 123.9(6) . .
O18 C55 N38 126.6(7) . .
N37 C55 N38 109.5(6) . .
N39 C56 N37 115.9(5) . .
N39 C56 C57 105.1(5) . .
N37 C56 C57 101.4(5) . .
N39 C56 H56 111.3 . .
N37 C56 H56 111.3 . .
C57 C56 H56 111.3 . .
N38 C57 N40 117.0(5) . .
N38 C57 C56 103.8(5) . .
N40 C57 C56 101.0(5) . .
N38 C57 H57 111.4 . .
N40 C57 H57 111.4 . .
C56 C57 H57 111.4 . .
O22 C58 N40 126.8(6) . .
O22 C58 N39 126.0(6) . .
N40 C58 N39 107.2(5) . .
N38 C59 N41 112.7(5) . .
N38 C59 H59A 109.1 . .
N41 C59 H59A 109.1 . .
N38 C59 H59B 109.1 . .
N41 C59 H59B 109.1 . .
H59A C59 H59B 107.8 . .
N43 C60 N40 112.2(5) . .
N43 C60 H60A 109.2 . .
N40 C60 H60A 109.2 . .
N43 C60 H60B 109.2 . .
N40 C60 H60B 109.2 . .
H60A C60 H60B 107.9 . .
O19 C61 N41 126.9(6) . .
O19 C61 N42 125.6(7) . .
N41 C61 N42 107.5(6) . .
N43 C62 N41 114.1(5) . .
N43 C62 C63 104.7(4) . .
N41 C62 C63 102.8(5) . .
N43 C62 H62 111.6 . .
N41 C62 H62 111.6 . .
C63 C62 H62 111.6 . .
N42 C63 N44 115.6(5) . .
N42 C63 C62 104.6(5) . .
N44 C63 C62 101.7(5) . .
N42 C63 H63 111.4 . .
N44 C63 H63 111.4 . .
C62 C63 H63 111.4 . .
O23 C64 N44 125.7(5) . .
O23 C64 N43 126.0(6) . .
N44 C64 N43 108.3(5) . .
N45 C65 N42 114.6(5) . .
N45 C65 H65A 108.6 . .
N42 C65 H65A 108.6 . .
N45 C65 H65B 108.6 . .
N42 C65 H65B 108.6 . .
H65A C65 H65B 107.6 . .
N47 C66 N44 114.3(5) . .
N47 C66 H66A 108.7 . .
N44 C66 H66A 108.7 . .
N47 C66 H66B 108.7 . .
N44 C66 H66B 108.7 . .
H66A C66 H66B 107.6 . .
O20 C67 N46 125.0(5) . .
O20 C67 N45 125.9(5) . .
N46 C67 N45 109.1(5) . .
N47 C68 N45 113.3(5) . .
N47 C68 C69 104.1(4) . .
N45 C68 C69 103.9(4) . .
N47 C68 H68 111.7 . .
N45 C68 H68 111.7 . .
C69 C68 H68 111.7 . .
N48 C69 N46 112.1(5) . .
N48 C69 C68 103.5(5) . .
N46 C69 C68 103.4(4) . .
N48 C69 H69 112.4 . .
N46 C69 H69 112.4 . .
C68 C69 H69 112.4 . .
O24 C70 N48 125.0(5) . .
O24 C70 N47 126.2(6) . .
N48 C70 N47 108.8(5) . .
N35 C71 N46 113.4(5) . 2_576
N35 C71 H71A 108.9 . .
N46 C71 H71A 108.9 2_576 .
N35 C71 H71B 108.9 . .
N46 C71 H71B 108.9 2_576 .
H71A C71 H71B 107.7 . .
N33 C72 N48 113.5(5) 2_576 .
N33 C72 H72A 108.9 2_576 .
N48 C72 H72A 108.9 . .
N33 C72 H72B 108.9 2_576 .
N48 C72 H72B 108.9 . .
H72A C72 H72B 107.7 . .
C1 N1 C24 120.2(5) . 2
C1 N1 C2 111.8(5) . .
C24 N1 C2 122.3(5) 2 .
C1 N2 C5 125.1(5) . .
C1 N2 C3 109.8(5) . .
C5 N2 C3 124.5(5) . .
C4 N3 C2 112.4(5) . .
C4 N3 C23 122.6(5) . 2
C2 N3 C23 124.8(5) . 2
C4 N4 C6 121.2(5) . .
C4 N4 C3 111.7(5) . .
C6 N4 C3 122.9(5) . .
C7 N5 C5 123.1(5) . .
C7 N5 C8 112.4(5) . .
C5 N5 C8 122.5(5) . .
C7 N6 C11 122.4(5) . .
C7 N6 C9 110.4(5) . .
C11 N6 C9 121.5(5) . .
C10 N7 C6 121.5(5) . .
C10 N7 C8 112.8(5) . .
C6 N7 C8 120.9(5) . .
C10 N8 C9 112.9(5) . .
C10 N8 C12 121.8(5) . .
C9 N8 C12 121.5(5) . .
C13 N9 C11 122.2(5) . .
C13 N9 C14 110.4(5) . .
C11 N9 C14 121.8(5) . .
C13 N10 C15 113.0(5) . .
C13 N10 C17 122.9(6) . .
C15 N10 C17 122.5(5) . .
C16 N11 C12 122.5(5) . .
C16 N11 C14 111.5(5) . .
C12 N11 C14 123.1(5) . .
C16 N12 C15 114.2(5) . .
C16 N12 C18 120.7(5) . .
C15 N12 C18 122.2(5) . .
C19 N13 C17 121.6(6) . .
C19 N13 C20 110.6(5) . .
C17 N13 C20 123.2(6) . .
C19 N14 C21 111.6(5) . .
C19 N14 C23 122.4(6) . .
C21 N14 C23 124.9(5) . .
C22 N15 C18 121.7(5) . .
C22 N15 C20 111.9(5) . .
C18 N15 C20 125.1(5) . .
C22 N16 C21 112.6(5) . .
C22 N16 C24 120.1(5) . .
C21 N16 C24 126.0(5) . .
C25 N17 C48 121.6(5) . 2_566
C25 N17 C26 111.0(5) . .
C48 N17 C26 122.4(5) 2_566 .
C25 N18 C29 123.7(5) . .
C25 N18 C27 109.5(5) . .
C29 N18 C27 124.2(5) . .
C28 N19 C26 113.4(5) . .
C28 N19 C47 122.3(5) . 2_566
C26 N19 C47 123.9(5) . 2_566
C28 N20 C30 122.4(5) . .
C28 N20 C27 110.3(5) . .
C30 N20 C27 121.0(5) . .
C31 N21 C32 111.8(5) . .
C31 N21 C29 122.4(5) . .
C32 N21 C29 123.5(4) . .
C31 N22 C35 122.4(5) . .
C31 N22 C33 112.0(4) . .
C35 N22 C33 122.6(5) . .
C34 N23 C30 121.6(5) . .
C34 N23 C32 111.8(5) . .
C30 N23 C32 122.0(4) . .
C34 N24 C33 111.6(5) . .
C34 N24 C36 123.4(5) . .
C33 N24 C36 123.2(5) . .
C37 N25 C35 123.0(5) . .
C37 N25 C38 111.9(4) . .
C35 N25 C38 123.0(5) . .
C37 N26 C39 113.4(4) . .
C37 N26 C41 120.3(5) . .
C39 N26 C41 122.4(5) . .
C40 N27 C36 124.0(5) . .
C40 N27 C38 111.1(5) . .
C36 N27 C38 122.3(5) . .
C40 N28 C42 123.9(5) . .
C40 N28 C39 113.2(5) . .
C42 N28 C39 120.3(5) . .
C43 N29 C41 121.4(5) . .
C43 N29 C44 112.7(5) . .
C41 N29 C44 121.7(5) . .
C43 N30 C47 123.7(5) . .
C43 N30 C45 111.9(5) . .
C47 N30 C45 123.4(5) . .
C46 N31 C44 111.9(5) . .
C46 N31 C42 123.9(5) . .
C44 N31 C42 123.0(5) . .
C46 N32 C48 122.8(5) . .
C46 N32 C45 111.5(5) . .
C48 N32 C45 121.7(5) . .
C49 N33 C72 120.9(5) . 2_576
C49 N33 C50 110.6(5) . .
C72 N33 C50 123.5(5) 2_576 .
C49 N34 C53 120.0(5) . .
C49 N34 C51 112.1(5) . .
C53 N34 C51 125.3(5) . .
C52 N35 C71 124.2(5) . .
C52 N35 C50 110.6(4) . .
C71 N35 C50 124.0(5) . .
C52 N36 C54 122.0(5) . .
C52 N36 C51 111.7(5) . .
C54 N36 C51 122.3(5) . .
C55 N37 C53 123.2(5) . .
C55 N37 C56 112.2(5) . .
C53 N37 C56 123.7(5) . .
C55 N38 C57 112.5(5) . .
C55 N38 C59 122.3(5) . .
C57 N38 C59 122.2(5) . .
C58 N39 C56 112.2(5) . .
C58 N39 C54 118.4(5) . .
C56 N39 C54 124.2(5) . .
C58 N40 C57 113.9(5) . .
C58 N40 C60 122.0(5) . .
C57 N40 C60 123.0(5) . .
C61 N41 C62 112.8(5) . .
C61 N41 C59 123.1(5) . .
C62 N41 C59 122.6(5) . .
C61 N42 C65 120.7(5) . .
C61 N42 C63 112.2(5) . .
C65 N42 C63 123.9(5) . .
C64 N43 C62 111.9(5) . .
C64 N43 C60 120.5(5) . .
C62 N43 C60 125.1(5) . .
C64 N44 C66 123.0(5) . .
C64 N44 C63 113.1(5) . .
C66 N44 C63 122.7(5) . .
C67 N45 C65 121.7(5) . .
C67 N45 C68 111.1(5) . .
C65 N45 C68 123.1(5) . .
C67 N46 C71 123.4(5) . 2_576
C67 N46 C69 111.9(5) . .
C71 N46 C69 122.2(5) 2_576 .
C70 N47 C66 122.8(5) . .
C70 N47 C68 111.9(5) . .
C66 N47 C68 122.6(5) . .
C70 N48 C72 122.0(5) . .
C70 N48 C69 111.2(5) . .
C72 N48 C69 122.3(5) . .
C7 O2 Sr1 138.7(4) . .
C43 O12 Sr1 131.8(4) . .
C28 O13 Sr1 130.3(4) . 2_566
C40 O15 Sr2 160.7(4) . .
C55 O18 Sr2 164.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O12W Sr2 2.296(15) .
O1W Sr1 2.620(4) .
O2W Sr1 2.655(5) .
O3W Sr1 2.568(5) .
O4W Sr1 2.668(7) 2_566
O5W Sr1 2.600(7) .
O6W Sr2 2.626(5) .
O7W Sr2 2.669(7) .
O8W Sr2 2.520(7) .
O9W Sr2 2.688(7) .
O10W Sr2 2.544(7) .
Sr1 O13 2.553(4) 2_566
Sr1 O12 2.584(4) .
Sr1 O2 2.595(4) .
Sr1 O4W 2.668(7) 2_566
Sr2 O15 2.605(4) .
Sr2 O18 2.654(5) .
C1 O1 1.228(7) .
C1 N1 1.346(7) .
C1 N2 1.364(8) .
C2 N3 1.439(7) .
C2 N1 1.456(7) .
C2 C3 1.524(8) .
C2 H2 0.9800 .
C3 N2 1.460(7) .
C3 N4 1.472(7) .
C3 H3 0.9800 .
C4 O5 1.223(7) .
C4 N4 1.365(7) .
C4 N3 1.373(8) .
C5 N2 1.432(7) .
C5 N5 1.437(7) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N7 1.452(7) .
C6 N4 1.460(7) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 O2 1.239(7) .
C7 N5 1.348(8) .
C7 N6 1.379(7) .
C8 N5 1.444(7) .
C8 N7 1.473(7) .
C8 C9 1.551(7) .
C8 H8 0.9800 .
C9 N8 1.449(7) .
C9 N6 1.450(7) .
C9 H9 0.9800 .
C10 O6 1.224(7) .
C10 N7 1.350(7) .
C10 N8 1.365(7) .
C11 N6 1.437(7) .
C11 N9 1.441(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N11 1.434(7) .
C12 N8 1.465(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O3 1.288(7) .
C13 N10 1.323(7) .
C13 N9 1.324(8) .
C14 N9 1.446(7) .
C14 N11 1.453(7) .
C14 C15 1.552(8) .
C14 H14 0.9800 .
C15 N12 1.438(7) .
C15 N10 1.446(8) .
C15 H15 0.9800 .
C16 O7 1.244(7) .
C16 N12 1.335(8) .
C16 N11 1.385(7) .
C17 N13 1.431(8) .
C17 N10 1.493(8) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N15 1.413(7) .
C18 N12 1.491(7) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O4 1.254(8) .
C19 N13 1.348(8) .
C19 N14 1.359(8) .
C20 N15 1.438(8) .
C20 N13 1.483(8) .
C20 C21 1.533(8) .
C20 H20 0.9800 .
C21 N14 1.423(7) .
C21 N16 1.424(7) .
C21 H21 0.9800 .
C22 O8 1.226(7) .
C22 N15 1.377(7) .
C22 N16 1.393(8) .
C23 N14 1.430(8) .
C23 N3 1.441(7) 2
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N16 1.440(7) .
C24 N1 1.450(7) 2
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 O9 1.242(7) .
C25 N17 1.353(7) .
C25 N18 1.384(8) .
C26 N19 1.450(7) .
C26 N17 1.464(7) .
C26 C27 1.516(8) .
C26 H26 0.9800 .
C27 N18 1.466(7) .
C27 N20 1.490(7) .
C27 H27 0.9800 .
C28 O13 1.238(7) .
C28 N19 1.340(7) .
C28 N20 1.370(7) .
C29 N18 1.415(7) .
C29 N21 1.461(7) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N20 1.445(7) .
C30 N23 1.457(7) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 O10 1.231(7) .
C31 N22 1.352(7) .
C31 N21 1.379(7) .
C32 N21 1.418(7) .
C32 N23 1.464(7) .
C32 C33 1.529(8) .
C32 H32 0.9800 .
C33 N24 1.430(7) .
C33 N22 1.463(7) .
C33 H33 0.9800 .
C34 O14 1.216(7) .
C34 N23 1.366(8) .
C34 N24 1.381(8) .
C35 N25 1.422(7) .
C35 N22 1.435(7) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 N27 1.416(7) .
C36 N24 1.460(7) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 O11 1.192(6) .
C37 N26 1.372(7) .
C37 N25 1.376(7) .
C38 N25 1.451(7) .
C38 N27 1.470(7) .
C38 C39 1.563(8) .
C38 H38 0.9800 .
C39 N26 1.434(7) .
C39 N28 1.471(7) .
C39 H39 0.9800 .
C40 O15 1.230(7) .
C40 N28 1.339(7) .
C40 N27 1.376(7) .
C41 N26 1.448(7) .
C41 N29 1.458(7) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 N31 1.432(7) .
C42 N28 1.470(7) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 O12 1.221(6) .
C43 N30 1.351(7) .
C43 N29 1.359(7) .
C44 N31 1.421(7) .
C44 N29 1.459(7) .
C44 C45 1.555(8) .
C44 H44 0.9800 .
C45 N32 1.452(7) .
C45 N30 1.460(7) .
C45 H45 0.9800 .
C46 O16 1.224(7) .
C46 N32 1.350(8) .
C46 N31 1.391(8) .
C47 N30 1.431(7) .
C47 N19 1.466(7) 2_566
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 N32 1.427(7) .
C48 N17 1.440(8) 2_566
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 O17 1.220(7) .
C49 N34 1.369(8) .
C49 N33 1.415(8) .
C50 N35 1.459(7) .
C50 N33 1.464(7) .
C50 C51 1.503(8) .
C50 H50 0.9800 .
C51 N34 1.444(7) .
C51 N36 1.482(7) .
C51 H51 0.9800 .
C52 O21 1.222(7) .
C52 N36 1.354(7) .
C52 N35 1.358(7) .
C53 N34 1.418(7) .
C53 N37 1.438(7) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 N39 1.443(7) .
C54 N36 1.469(7) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 O18 1.222(7) .
C55 N37 1.348(8) .
C55 N38 1.350(8) .
C56 N39 1.419(7) .
C56 N37 1.452(8) .
C56 C57 1.577(8) .
C56 H56 0.9800 .
C57 N38 1.407(8) .
C57 N40 1.449(7) .
C57 H57 0.9800 .
C58 O22 1.199(7) .
C58 N40 1.381(7) .
C58 N39 1.387(7) .
C59 N38 1.442(8) .
C59 N41 1.472(8) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 N43 1.451(7) .
C60 N40 1.460(7) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 O19 1.219(8) .
C61 N41 1.379(8) .
C61 N42 1.380(8) .
C62 N43 1.439(7) .
C62 N41 1.455(7) .
C62 C63 1.538(8) .
C62 H62 0.9800 .
C63 N42 1.442(7) .
C63 N44 1.468(7) .
C63 H63 0.9800 .
C64 O23 1.218(6) .
C64 N44 1.352(7) .
C64 N43 1.366(7) .
C65 N45 1.420(7) .
C65 N42 1.430(7) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 N47 1.438(7) .
C66 N44 1.438(7) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 O20 1.228(7) .
C67 N46 1.354(7) .
C67 N45 1.375(7) .
C68 N47 1.439(7) .
C68 N45 1.464(7) .
C68 C69 1.528(8) .
C68 H68 0.9800 .
C69 N48 1.463(7) .
C69 N46 1.470(7) .
C69 H69 0.9800 .
C70 O24 1.228(7) .
C70 N48 1.364(8) .
C70 N47 1.372(7) .
C71 N35 1.454(7) .
C71 N46 1.458(7) 2_576
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 N33 1.429(7) 2_576
C72 N48 1.440(7) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
N1 C24 1.450(7) 2
N3 C23 1.441(7) 2
N17 C48 1.440(8) 2_566
N19 C47 1.466(7) 2_566
N33 C72 1.429(7) 2_576
N46 C71 1.458(7) 2_576
O13 Sr1 2.553(4) 2_566
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 0.000 401 118 ' '
2 0.000 0.000 0.500 358 136 ' '
3 -0.002 0.479 0.979 2085 931 ' '
4 0.000 0.500 0.500 219 74 ' '
5 0.500 0.500 0.500 44 27 ' '
