#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/43/7104359.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_7104359
loop_
_publ_author_name
'Sarish, Sankaranarayana Pillai'
'Roesky, Herbert W'
'John, Michael'
'Ringe, Arne'
'Magull, Jörg'
_publ_section_title
;
 Well-defined hydrocarbon soluble strontium fluoride and chloride
 complexes of composition [LSr(thf)(micro-F)2Sr(thf)2L] and
 [LSr(thf)(micro-Cl)2Sr(thf)2L].
;
_journal_issue                   17
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2390
_journal_page_last               2392
_journal_paper_doi               10.1039/b822148k
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C147 H220 Cl4 N8 O6 Sr4'
_chemical_formula_weight         2687.59
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.945(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   53.0398(12)
_cell_length_b                   12.2780(3)
_cell_length_c                   22.2041(5)
_cell_measurement_reflns_used    67206
_cell_measurement_temperature    133(2)
_cell_volume                     14284.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0953
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65549
_diffrn_reflns_theta_full        26.59
_diffrn_reflns_theta_max         26.59
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  0.8231
_exptl_absorpt_correction_T_min  0.7214
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-AREA
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5704
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         14872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0323P)²+7.9431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                10992
_reflns_number_total             14872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822148k.txt
_cod_data_source_block           ss011
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7104359
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Sr1 Sr 0.085180(6) 0.72639(3) 0.156804(13) 0.01713(7) Uani 1 1 d . . .
Sr2 Sr 0.156125(6) 0.88625(3) 0.114820(13) 0.01817(7) Uani 1 1 d . A .
Cl1 Cl 0.116784(17) 0.92209(7) 0.18924(4) 0.02563(19) Uani 1 1 d . A .
Cl2 Cl 0.126171(17) 0.69810(7) 0.08581(4) 0.02420(19) Uani 1 1 d . A .
N1 N 0.05446(5) 0.5593(2) 0.13503(12) 0.0189(6) Uani 1 1 d . A .
N2 N 0.04435(5) 0.7915(2) 0.09092(12) 0.0195(6) Uani 1 1 d . A .
N3 N 0.17858(6) 0.9114(2) 0.02163(12) 0.0200(6) Uani 1 1 d . . .
N4 N 0.20035(6) 0.8098(2) 0.14302(12) 0.0206(6) Uani 1 1 d . . .
O1A O 0.06418(14) 0.7726(6) 0.2511(3) 0.019(2) Uiso 0.50 1 d P A 1
O1B O 0.06505(15) 0.7489(6) 0.2547(3) 0.023(2) Uiso 0.50 1 d P A 2
O2 O 0.11935(5) 0.6297(2) 0.23359(10) 0.0257(6) Uani 1 1 d . A .
O3 O 0.17286(5) 1.0731(2) 0.15935(11) 0.0273(6) Uani 1 1 d . . .
C1 C 0.01466(8) 0.4493(3) 0.11702(18) 0.0314(9) Uani 1 1 d . A .
H1A H 0.0257 0.3888 0.1090 0.047 Uiso 1 1 calc R . .
H1B H -0.0003 0.4519 0.0851 0.047 Uiso 1 1 calc R . .
H1C H 0.0091 0.4386 0.1567 0.047 Uiso 1 1 calc R . .
C2 C 0.02933(7) 0.5557(3) 0.11753(14) 0.0198(7) Uani 1 1 d . . .
C3 C 0.01407(7) 0.6466(3) 0.09733(14) 0.0218(7) Uani 1 1 d . A .
H3A H -0.0038 0.6349 0.0949 0.026 Uiso 1 1 calc R . .
C4 C 0.02081(7) 0.7519(3) 0.08019(14) 0.0202(7) Uani 1 1 d . . .
C5 C -0.00106(7) 0.8178(3) 0.04590(16) 0.0274(8) Uani 1 1 d . A .
H5A H 0.0056 0.8695 0.0187 0.041 Uiso 1 1 calc R . .
H5B H -0.0097 0.8578 0.0751 0.041 Uiso 1 1 calc R . .
H5C H -0.0133 0.7687 0.0218 0.041 Uiso 1 1 calc R . .
C6 C 0.06792(7) 0.4583(3) 0.14613(15) 0.0203(7) Uani 1 1 d . A .
C7 C 0.06980(7) 0.4031(3) 0.20278(15) 0.0229(8) Uani 1 1 d . . .
C8 C 0.08458(7) 0.3093(3) 0.21184(17) 0.0285(8) Uani 1 1 d . A .
H8A H 0.0862 0.2729 0.2500 0.034 Uiso 1 1 calc R . .
C9 C 0.09695(7) 0.2679(3) 0.16661(17) 0.0315(8) Uani 1 1 d . . .
H9A H 0.1067 0.2029 0.1735 0.038 Uiso 1 1 calc R A .
C10 C 0.09515(7) 0.3213(3) 0.11128(17) 0.0274(8) Uani 1 1 d . A .
H10A H 0.1038 0.2926 0.0804 0.033 Uiso 1 1 calc R . .
C11 C 0.08088(7) 0.4162(3) 0.10000(15) 0.0212(7) Uani 1 1 d . . .
C12 C 0.05559(8) 0.4408(3) 0.25311(16) 0.0298(9) Uani 1 1 d . A .
H12A H 0.0441 0.5021 0.2367 0.036 Uiso 1 1 calc R . .
C13 C 0.07391(9) 0.4837(4) 0.30830(17) 0.0396(10) Uani 1 1 d . . .
H13A H 0.0835 0.5459 0.2958 0.059 Uiso 1 1 calc R A .
H13B H 0.0858 0.4259 0.3243 0.059 Uiso 1 1 calc R . .
H13C H 0.0641 0.5068 0.3400 0.059 Uiso 1 1 calc R . .
C14 C 0.03885(9) 0.3500(4) 0.27337(19) 0.0416(11) Uani 1 1 d . . .
H14A H 0.0275 0.3215 0.2378 0.062 Uiso 1 1 calc R A .
H14B H 0.0286 0.3794 0.3027 0.062 Uiso 1 1 calc R . .
H14C H 0.0497 0.2912 0.2926 0.062 Uiso 1 1 calc R . .
C15 C 0.07848(7) 0.4713(3) 0.03767(15) 0.0247(8) Uani 1 1 d . A .
H15A H 0.0775 0.5516 0.0445 0.030 Uiso 1 1 calc R . .
C16 C 0.10111(8) 0.4509(4) 0.00457(18) 0.0356(9) Uani 1 1 d . . .
H16A H 0.1170 0.4662 0.0321 0.053 Uiso 1 1 calc R A .
H16B H 0.0999 0.4987 -0.0311 0.053 Uiso 1 1 calc R . .
H16C H 0.1010 0.3748 -0.0086 0.053 Uiso 1 1 calc R . .
C17 C 0.05360(8) 0.4371(4) -0.00373(16) 0.0345(9) Uani 1 1 d . . .
H17A H 0.0389 0.4572 0.0158 0.052 Uiso 1 1 calc R A .
H17B H 0.0537 0.3581 -0.0101 0.052 Uiso 1 1 calc R . .
H17C H 0.0524 0.4742 -0.0431 0.052 Uiso 1 1 calc R . .
C18 C 0.04948(6) 0.8942(3) 0.06497(14) 0.0198(7) Uani 1 1 d . A .
C19 C 0.06169(6) 0.8939(3) 0.01243(14) 0.0210(7) Uani 1 1 d . . .
C20 C 0.06854(7) 0.9932(3) -0.01022(15) 0.0270(8) Uani 1 1 d . A .
H20A H 0.0767 0.9942 -0.0454 0.032 Uiso 1 1 calc R . .
C21 C 0.06379(8) 1.0909(3) 0.01723(16) 0.0298(9) Uani 1 1 d . . .
H21A H 0.0685 1.1578 0.0006 0.036 Uiso 1 1 calc R A .
C22 C 0.05212(7) 1.0908(3) 0.06882(16) 0.0267(8) Uani 1 1 d . A .
H22A H 0.0491 1.1580 0.0877 0.032 Uiso 1 1 calc R . .
C23 C 0.04482(7) 0.9934(3) 0.09350(15) 0.0236(8) Uani 1 1 d . . .
C24 C 0.06660(7) 0.7872(3) -0.01860(15) 0.0247(8) Uani 1 1 d . A .
H24A H 0.0721 0.7328 0.0144 0.030 Uiso 1 1 calc R . .
C25 C 0.04248(8) 0.7419(3) -0.05743(17) 0.0343(9) Uani 1 1 d . . .
H25A H 0.0292 0.7314 -0.0318 0.052 Uiso 1 1 calc R A .
H25B H 0.0464 0.6719 -0.0751 0.052 Uiso 1 1 calc R . .
H25C H 0.0364 0.7934 -0.0902 0.052 Uiso 1 1 calc R . .
C26 C 0.08786(8) 0.7941(4) -0.05770(17) 0.0344(9) Uani 1 1 d . . .
H26A H 0.1033 0.8234 -0.0332 0.052 Uiso 1 1 calc R A .
H26B H 0.0825 0.8422 -0.0926 0.052 Uiso 1 1 calc R . .
H26C H 0.0914 0.7213 -0.0724 0.052 Uiso 1 1 calc R . .
C27 C 0.03225(7) 0.9983(3) 0.15068(16) 0.0272(8) Uani 1 1 d . A .
H27A H 0.0275 0.9225 0.1609 0.033 Uiso 1 1 calc R . .
C28 C 0.05084(9) 1.0430(4) 0.20459(17) 0.0370(10) Uani 1 1 d . . .
H28A H 0.0661 0.9971 0.2114 0.056 Uiso 1 1 calc R A .
H28B H 0.0426 1.0428 0.2412 0.056 Uiso 1 1 calc R . .
H28C H 0.0557 1.1176 0.1957 0.056 Uiso 1 1 calc R . .
C29 C 0.00778(9) 1.0674(4) 0.1406(2) 0.0441(11) Uani 1 1 d . . .
H29A H -0.0037 1.0398 0.1051 0.066 Uiso 1 1 calc R A .
H29B H 0.0121 1.1434 0.1336 0.066 Uiso 1 1 calc R . .
H29C H -0.0007 1.0629 0.1768 0.066 Uiso 1 1 calc R . .
C30 C 0.21266(7) 0.9736(3) -0.03433(15) 0.0287(8) Uani 1 1 d . . .
H30A H 0.2070 0.9260 -0.0693 0.043 Uiso 1 1 calc R A .
H30B H 0.2313 0.9770 -0.0271 0.043 Uiso 1 1 calc R . .
H30C H 0.2057 1.0469 -0.0429 0.043 Uiso 1 1 calc R . .
C31 C 0.20329(7) 0.9285(3) 0.02163(14) 0.0215(7) Uani 1 1 d . A .
C32 C 0.22261(7) 0.9066(3) 0.07172(15) 0.0229(8) Uani 1 1 d . . .
H32A H 0.2387 0.9382 0.0689 0.027 Uiso 1 1 calc R A .
C33 C 0.22180(7) 0.8456(3) 0.12492(15) 0.0230(7) Uani 1 1 d . A .
C34 C 0.24755(7) 0.8185(4) 0.16232(17) 0.0328(9) Uani 1 1 d . . .
H34A H 0.2484 0.7403 0.1713 0.049 Uiso 1 1 calc R A .
H34B H 0.2497 0.8596 0.2006 0.049 Uiso 1 1 calc R . .
H34C H 0.2612 0.8380 0.1392 0.049 Uiso 1 1 calc R . .
C35 C 0.16209(6) 0.9189(3) -0.03640(14) 0.0201(7) Uani 1 1 d . A .
C36 C 0.14973(7) 1.0172(3) -0.05473(15) 0.0236(8) Uani 1 1 d . . .
C37 C 0.13357(7) 1.0213(3) -0.11064(15) 0.0283(8) Uani 1 1 d . A .
H37A H 0.1250 1.0873 -0.1231 0.034 Uiso 1 1 calc R . .
C38 C 0.12986(7) 0.9316(3) -0.14804(15) 0.0289(8) Uani 1 1 d . . .
H38A H 0.1190 0.9359 -0.1863 0.035 Uiso 1 1 calc R A .
C39 C 0.14208(7) 0.8348(3) -0.12948(15) 0.0267(8) Uani 1 1 d . A .
H39A H 0.1395 0.7730 -0.1555 0.032 Uiso 1 1 calc R . .
C40 C 0.15814(7) 0.8259(3) -0.07329(14) 0.0228(8) Uani 1 1 d . . .
C41 C 0.15368(8) 1.1174(3) -0.01384(16) 0.0300(8) Uani 1 1 d . A .
H41A H 0.1698 1.1058 0.0154 0.036 Uiso 1 1 calc R . .
C42 C 0.13200(9) 1.1287(4) 0.02379(19) 0.0442(11) Uani 1 1 d . . .
H42A H 0.1293 1.0589 0.0433 0.066 Uiso 1 1 calc R A .
H42B H 0.1163 1.1499 -0.0029 0.066 Uiso 1 1 calc R . .
H42C H 0.1365 1.1845 0.0552 0.066 Uiso 1 1 calc R . .
C43 C 0.15677(11) 1.2226(4) -0.0479(2) 0.0529(13) Uani 1 1 d . . .
H43A H 0.1711 1.2154 -0.0707 0.079 Uiso 1 1 calc R A .
H43B H 0.1601 1.2827 -0.0188 0.079 Uiso 1 1 calc R . .
H43C H 0.1411 1.2375 -0.0764 0.079 Uiso 1 1 calc R . .
C44 C 0.17117(7) 0.7176(3) -0.05475(15) 0.0264(8) Uani 1 1 d . A .
H44A H 0.1803 0.7260 -0.0121 0.032 Uiso 1 1 calc R . .
C45 C 0.15203(8) 0.6250(3) -0.05462(16) 0.0316(9) Uani 1 1 d . . .
H45A H 0.1398 0.6433 -0.0272 0.047 Uiso 1 1 calc R A .
H45B H 0.1611 0.5579 -0.0406 0.047 Uiso 1 1 calc R . .
H45C H 0.1428 0.6142 -0.0960 0.047 Uiso 1 1 calc R . .
C46 C 0.19114(9) 0.6899(4) -0.0949(2) 0.0396(10) Uani 1 1 d . . .
H46A H 0.2039 0.7484 -0.0921 0.059 Uiso 1 1 calc R A .
H46B H 0.1828 0.6823 -0.1373 0.059 Uiso 1 1 calc R . .
H46C H 0.1996 0.6213 -0.0811 0.059 Uiso 1 1 calc R . .
C47 C 0.20323(7) 0.7330(3) 0.19209(14) 0.0224(7) Uani 1 1 d . A .
C48 C 0.20724(7) 0.7679(3) 0.25324(15) 0.0244(7) Uani 1 1 d . . .
C49 C 0.21072(8) 0.6892(3) 0.29903(16) 0.0321(9) Uani 1 1 d . A .
H49A H 0.2137 0.7114 0.3405 0.039 Uiso 1 1 calc R . .
C50 C 0.20984(9) 0.5796(3) 0.28509(17) 0.0366(10) Uani 1 1 d . . .
H50A H 0.2128 0.5271 0.3168 0.044 Uiso 1 1 calc R A .
C51 C 0.20464(8) 0.5461(3) 0.22499(16) 0.0308(9) Uani 1 1 d . A .
H51A H 0.2036 0.4704 0.2160 0.037 Uiso 1 1 calc R . .
C52 C 0.20090(7) 0.6207(3) 0.17746(15) 0.0241(8) Uani 1 1 d . . .
C53 C 0.20727(7) 0.8873(3) 0.27097(15) 0.0257(8) Uani 1 1 d . A .
H53A H 0.2067 0.9316 0.2330 0.031 Uiso 1 1 calc R . .
C54 C 0.18358(8) 0.9154(3) 0.29966(17) 0.0320(9) Uani 1 1 d . . .
H54A H 0.1682 0.9025 0.2699 0.048 Uiso 1 1 calc R A .
H54B H 0.1843 0.9922 0.3119 0.048 Uiso 1 1 calc R . .
H54C H 0.1831 0.8695 0.3356 0.048 Uiso 1 1 calc R . .
C55 C 0.23122(8) 0.9207(4) 0.31505(18) 0.0363(10) Uani 1 1 d . . .
H55A H 0.2465 0.9004 0.2977 0.054 Uiso 1 1 calc R A .
H55B H 0.2314 0.8834 0.3541 0.054 Uiso 1 1 calc R . .
H55C H 0.2311 0.9997 0.3214 0.054 Uiso 1 1 calc R . .
C56 C 0.19452(7) 0.5841(3) 0.11125(15) 0.0259(8) Uani 1 1 d . A .
H56A H 0.1824 0.6389 0.0897 0.031 Uiso 1 1 calc R . .
C57 C 0.18121(9) 0.4730(3) 0.10350(18) 0.0383(10) Uani 1 1 d . . .
H57A H 0.1672 0.4713 0.1274 0.057 Uiso 1 1 calc R A .
H57B H 0.1935 0.4155 0.1178 0.057 Uiso 1 1 calc R . .
H57C H 0.1745 0.4611 0.0604 0.057 Uiso 1 1 calc R . .
C58 C 0.21788(8) 0.5831(4) 0.07915(17) 0.0373(10) Uani 1 1 d . . .
H58A H 0.2263 0.6544 0.0837 0.056 Uiso 1 1 calc R A .
H58B H 0.2126 0.5673 0.0357 0.056 Uiso 1 1 calc R . .
H58C H 0.2298 0.5268 0.0973 0.056 Uiso 1 1 calc R . .
C59A C 0.0378(2) 0.7457(10) 0.2534(5) 0.025(4) Uiso 0.50 1 d P A 1
H59A H 0.0268 0.7671 0.2151 0.030 Uiso 0.50 1 calc PR A 1
H59B H 0.0358 0.6665 0.2598 0.030 Uiso 0.50 1 calc PR A 1
C60A C 0.0313(2) 0.8059(9) 0.3038(5) 0.0377(15) Uiso 0.50 1 d P A 1
H60A H 0.0177 0.7685 0.3217 0.045 Uiso 0.50 1 calc PR A 1
H60B H 0.0254 0.8799 0.2908 0.045 Uiso 0.50 1 calc PR A 1
C61A C 0.05534(19) 0.8114(9) 0.3486(4) 0.043(2) Uiso 0.50 1 d P A 1
H61A H 0.0556 0.7538 0.3799 0.052 Uiso 0.50 1 calc PR A 1
H61B H 0.0570 0.8832 0.3691 0.052 Uiso 0.50 1 calc PR A 1
C62A C 0.0767(2) 0.7943(9) 0.3117(4) 0.028(3) Uiso 0.50 1 d P A 1
H62A H 0.0875 0.8603 0.3127 0.033 Uiso 0.50 1 calc PR A 1
H62B H 0.0875 0.7320 0.3278 0.033 Uiso 0.50 1 calc PR A 1
C59B C 0.0391(2) 0.7282(10) 0.2603(6) 0.025(4) Uiso 0.50 1 d P A 2
H59C H 0.0379 0.6611 0.2843 0.030 Uiso 0.50 1 calc PR A 2
H59D H 0.0289 0.7180 0.2194 0.030 Uiso 0.50 1 calc PR A 2
C60B C 0.0286(2) 0.8294(9) 0.2936(5) 0.0377(15) Uiso 0.50 1 d P A 2
H60C H 0.0233 0.8900 0.2650 0.045 Uiso 0.50 1 calc PR A 2
H60D H 0.0142 0.8087 0.3148 0.045 Uiso 0.50 1 calc PR A 2
C61B C 0.05322(15) 0.8580(7) 0.3395(3) 0.0263(17) Uiso 0.50 1 d P A 2
H61C H 0.0540 0.9372 0.3480 0.032 Uiso 0.50 1 calc PR A 2
H61D H 0.0534 0.8185 0.3784 0.032 Uiso 0.50 1 calc PR A 2
C62B C 0.0755(2) 0.8229(9) 0.3089(5) 0.029(3) Uiso 0.50 1 d P A 2
H62C H 0.0882 0.7828 0.3382 0.034 Uiso 0.50 1 calc PR A 2
H62D H 0.0840 0.8875 0.2944 0.034 Uiso 0.50 1 calc PR A 2
C63 C 0.13154(8) 0.5300(3) 0.21935(16) 0.0274(8) Uani 1 1 d . . .
H63A H 0.1450 0.5449 0.1940 0.033 Uiso 1 1 calc R A .
H63B H 0.1189 0.4791 0.1971 0.033 Uiso 1 1 calc R . .
C64 C 0.14313(8) 0.4827(3) 0.28102(16) 0.0329(9) Uani 1 1 d . A .
H64A H 0.1601 0.4504 0.2792 0.039 Uiso 1 1 calc R . .
H64B H 0.1319 0.4263 0.2944 0.039 Uiso 1 1 calc R . .
C65 C 0.14538(9) 0.5815(3) 0.32394(17) 0.0348(10) Uani 1 1 d . . .
H65A H 0.1339 0.5739 0.3549 0.042 Uiso 1 1 calc R A .
H65B H 0.1631 0.5908 0.3449 0.042 Uiso 1 1 calc R . .
C66 C 0.13734(8) 0.6762(3) 0.28165(17) 0.0334(9) Uani 1 1 d . A .
H66A H 0.1293 0.7343 0.3030 0.040 Uiso 1 1 calc R . .
H66B H 0.1522 0.7071 0.2655 0.040 Uiso 1 1 calc R . .
C67 C 0.16365(9) 1.1484(3) 0.20066(19) 0.0375(10) Uani 1 1 d . A .
H67A H 0.1540 1.1095 0.2289 0.045 Uiso 1 1 calc R . .
H67B H 0.1523 1.2036 0.1779 0.045 Uiso 1 1 calc R . .
C68 C 0.18759(10) 1.2024(4) 0.23593(19) 0.0467(12) Uani 1 1 d . . .
H68A H 0.1850 1.2818 0.2397 0.056 Uiso 1 1 calc R A .
H68B H 0.1919 1.1706 0.2772 0.056 Uiso 1 1 calc R . .
C69 C 0.20838(8) 1.1789(4) 0.19822(19) 0.0381(10) Uani 1 1 d . A .
H69A H 0.2170 1.2469 0.1889 0.046 Uiso 1 1 calc R . .
H69B H 0.2212 1.1281 0.2198 0.046 Uiso 1 1 calc R . .
C70 C 0.19433(8) 1.1278(3) 0.14084(18) 0.0341(9) Uani 1 1 d . A .
H70A H 0.1886 1.1843 0.1099 0.041 Uiso 1 1 calc R . .
H70B H 0.2054 1.0754 0.1235 0.041 Uiso 1 1 calc R . .
C71 C 0.28542(16) 1.1053(7) 0.0478(4) 0.0351(18) Uiso 0.50 1 d P B -1
H71A H 0.2790 1.0347 0.0593 0.053 Uiso 0.50 1 calc PR B -1
H71B H 0.2957 1.1387 0.0835 0.053 Uiso 0.50 1 calc PR B -1
H71C H 0.2960 1.0947 0.0157 0.053 Uiso 0.50 1 calc PR B -1
C72 C 0.2699(2) 1.1567(10) 0.0316(5) 0.042(3) Uiso 0.50 1 d P B -1
C73 C 0.24926(19) 1.1792(9) 0.0574(4) 0.036(2) Uiso 0.50 1 d P B -1
H73A H 0.2468 1.1420 0.0936 0.043 Uiso 0.50 1 calc PR B -1
C74 C 0.2315(2) 1.2555(9) 0.0324(4) 0.034(2) Uiso 0.50 1 d P B -1
H74A H 0.2173 1.2708 0.0524 0.041 Uiso 0.50 1 calc PR B -1
C75 C 0.23385(18) 1.3100(8) -0.0205(4) 0.028(2) Uiso 0.50 1 d P B -1
H75A H 0.2214 1.3608 -0.0383 0.033 Uiso 0.50 1 calc PR B -1
C76 C 0.2561(2) 1.2860(9) -0.0472(4) 0.032(2) Uiso 0.50 1 d P B -1
H76A H 0.2588 1.3231 -0.0832 0.039 Uiso 0.50 1 calc PR B -1
C77 C 0.2735(2) 1.2107(9) -0.0219(5) 0.041(3) Uiso 0.50 1 d P B -1
H77A H 0.2880 1.1949 -0.0406 0.049 Uiso 0.50 1 calc PR B -1
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
N2 Sr1 O2 166.57(9) . . ?
N2 Sr1 O1B 91.38(18) . . ?
O2 Sr1 O1B 80.36(17) . . ?
N2 Sr1 O1A 87.78(17) . . ?
O2 Sr1 O1A 84.97(17) . . ?
O1B Sr1 O1A 6.7(2) . . ?
N2 Sr1 N1 71.99(9) . . ?
O2 Sr1 N1 96.59(8) . . ?
O1B Sr1 N1 84.98(18) . . ?
O1A Sr1 N1 89.28(17) . . ?
N2 Sr1 Cl2 111.60(7) . . ?
O2 Sr1 Cl2 78.15(6) . . ?
O1B Sr1 Cl2 156.12(17) . . ?
O1A Sr1 Cl2 157.19(16) . . ?
N1 Sr1 Cl2 107.68(6) . . ?
N2 Sr1 Cl1 106.52(7) . . ?
O2 Sr1 Cl1 84.22(6) . . ?
O1B Sr1 Cl1 90.04(17) . . ?
O1A Sr1 Cl1 85.61(16) . . ?
N1 Sr1 Cl1 174.74(7) . . ?
Cl2 Sr1 Cl1 77.58(2) . . ?
N2 Sr1 C18 24.45(8) . . ?
O2 Sr1 C18 167.96(8) . . ?
O1B Sr1 C18 100.46(18) . . ?
O1A Sr1 C18 94.92(17) . . ?
N1 Sr1 C18 95.45(8) . . ?
Cl2 Sr1 C18 98.41(6) . . ?
Cl1 Sr1 C18 83.78(6) . . ?
N2 Sr1 C6 93.90(8) . . ?
O2 Sr1 C6 75.84(8) . . ?
O1B Sr1 C6 91.16(18) . . ?
O1A Sr1 C6 97.08(17) . . ?
N1 Sr1 C6 22.97(8) . . ?
Cl2 Sr1 C6 93.58(6) . . ?
Cl1 Sr1 C6 159.52(6) . . ?
C18 Sr1 C6 116.05(8) . . ?
N2 Sr1 Sr2 114.25(6) . . ?
O2 Sr1 Sr2 79.15(6) . . ?
O1B Sr1 Sr2 126.90(17) . . ?
O1A Sr1 Sr2 123.76(16) . . ?
N1 Sr1 Sr2 145.66(6) . . ?
Cl2 Sr1 Sr2 37.993(18) . . ?
Cl1 Sr1 Sr2 39.590(18) . . ?
C18 Sr1 Sr2 91.02(6) . . ?
C6 Sr1 Sr2 129.36(6) . . ?
N4 Sr2 N3 73.33(9) . . ?
N4 Sr2 O3 89.11(9) . . ?
N3 Sr2 O3 91.53(8) . . ?
N4 Sr2 Cl2 102.82(7) . . ?
N3 Sr2 Cl2 103.32(7) . . ?
O3 Sr2 Cl2 163.05(6) . . ?
N4 Sr2 Cl1 130.04(6) . . ?
N3 Sr2 Cl1 155.69(7) . . ?
O3 Sr2 Cl1 83.24(6) . . ?
Cl2 Sr2 Cl1 79.87(3) . . ?
N4 Sr2 C47 22.62(9) . . ?
N3 Sr2 C47 94.44(9) . . ?
O3 Sr2 C47 96.70(8) . . ?
Cl2 Sr2 C47 90.33(7) . . ?
Cl1 Sr2 C47 109.72(6) . . ?
N4 Sr2 Sr1 124.58(7) . . ?
N3 Sr2 Sr1 137.21(6) . . ?
O3 Sr2 Sr1 123.85(6) . . ?
Cl2 Sr2 Sr1 39.227(19) . . ?
Cl1 Sr2 Sr1 40.653(18) . . ?
C47 Sr2 Sr1 103.29(6) . . ?
Sr2 Cl1 Sr1 99.76(3) . . ?
Sr2 Cl2 Sr1 102.78(3) . . ?
C2 N1 C6 118.1(3) . . ?
C2 N1 Sr1 130.3(2) . . ?
C6 N1 Sr1 111.6(2) . . ?
C4 N2 C18 119.0(3) . . ?
C4 N2 Sr1 132.9(2) . . ?
C18 N2 Sr1 108.07(19) . . ?
C31 N3 C35 116.8(3) . . ?
C31 N3 Sr2 127.0(2) . . ?
C35 N3 Sr2 115.8(2) . . ?
C33 N4 C47 116.7(3) . . ?
C33 N4 Sr2 127.4(2) . . ?
C47 N4 Sr2 114.9(2) . . ?
C62A O1A C59A 108.6(8) . . ?
C62A O1A Sr1 127.5(6) . . ?
C59A O1A Sr1 121.3(6) . . ?
C59B O1B C62B 105.8(8) . . ?
C59B O1B Sr1 125.9(6) . . ?
C62B O1B Sr1 125.1(6) . . ?
C66 O2 C63 103.4(3) . . ?
C66 O2 Sr1 128.8(2) . . ?
C63 O2 Sr1 122.62(18) . . ?
C70 O3 C67 104.1(3) . . ?
C70 O3 Sr2 122.9(2) . . ?
C67 O3 Sr2 132.8(2) . . ?
N1 C2 C3 124.5(3) . . ?
N1 C2 C1 121.3(3) . . ?
C3 C2 C1 114.2(3) . . ?
C4 C3 C2 130.9(3) . . ?
N2 C4 C3 124.0(3) . . ?
N2 C4 C5 121.2(3) . . ?
C3 C4 C5 114.7(3) . . ?
C11 C6 C7 119.5(3) . . ?
C11 C6 N1 118.4(3) . . ?
C7 C6 N1 122.0(3) . . ?
C11 C6 Sr1 104.3(2) . . ?
C7 C6 Sr1 114.7(2) . . ?
N1 C6 Sr1 45.46(15) . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 C12 118.7(3) . . ?
C6 C7 C12 122.3(3) . . ?
C9 C8 C7 121.4(3) . . ?
C8 C9 C10 119.8(4) . . ?
C9 C10 C11 121.2(4) . . ?
C10 C11 C6 119.1(3) . . ?
C10 C11 C15 120.0(3) . . ?
C6 C11 C15 120.8(3) . . ?
C7 C12 C13 111.6(3) . . ?
C7 C12 C14 111.8(3) . . ?
C13 C12 C14 109.8(3) . . ?
C16 C15 C11 113.8(3) . . ?
C16 C15 C17 109.4(3) . . ?
C11 C15 C17 111.2(3) . . ?
C23 C18 C19 120.3(3) . . ?
C23 C18 N2 121.5(3) . . ?
C19 C18 N2 118.0(3) . . ?
C23 C18 Sr1 112.8(2) . . ?
C19 C18 Sr1 102.5(2) . . ?
N2 C18 Sr1 47.48(15) . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 C24 121.3(3) . . ?
C18 C19 C24 120.4(3) . . ?
C21 C20 C19 121.6(3) . . ?
C22 C21 C20 120.0(3) . . ?
C21 C22 C23 120.8(4) . . ?
C22 C23 C18 119.0(3) . . ?
C22 C23 C27 118.5(3) . . ?
C18 C23 C27 122.5(3) . . ?
C19 C24 C26 113.7(3) . . ?
C19 C24 C25 112.4(3) . . ?
C26 C24 C25 109.0(3) . . ?
C23 C27 C28 110.7(3) . . ?
C23 C27 C29 111.7(3) . . ?
C28 C27 C29 110.1(3) . . ?
N3 C31 C32 124.3(3) . . ?
N3 C31 C30 120.5(3) . . ?
C32 C31 C30 115.1(3) . . ?
C33 C32 C31 130.5(3) . . ?
N4 C33 C32 124.5(3) . . ?
N4 C33 C34 119.8(3) . . ?
C32 C33 C34 115.7(3) . . ?
C40 C35 C36 120.7(3) . . ?
C40 C35 N3 119.0(3) . . ?
C36 C35 N3 120.3(3) . . ?
C37 C36 C35 118.9(3) . . ?
C37 C36 C41 120.6(3) . . ?
C35 C36 C41 120.4(3) . . ?
C38 C37 C36 121.3(4) . . ?
C37 C38 C39 119.4(3) . . ?
C38 C39 C40 121.6(3) . . ?
C39 C40 C35 118.1(3) . . ?
C39 C40 C44 119.7(3) . . ?
C35 C40 C44 122.1(3) . . ?
C43 C41 C36 113.9(3) . . ?
C43 C41 C42 110.1(4) . . ?
C36 C41 C42 110.7(3) . . ?
C40 C44 C45 112.1(3) . . ?
C40 C44 C46 111.3(3) . . ?
C45 C44 C46 111.0(3) . . ?
C48 C47 C52 120.8(3) . . ?
C48 C47 N4 121.1(3) . . ?
C52 C47 N4 118.1(3) . . ?
C48 C47 Sr2 108.0(2) . . ?
C52 C47 Sr2 113.2(2) . . ?
N4 C47 Sr2 42.50(16) . . ?
C49 C48 C47 118.4(3) . . ?
C49 C48 C53 119.1(3) . . ?
C47 C48 C53 122.5(3) . . ?
C50 C49 C48 121.1(3) . . ?
C49 C50 C51 120.1(3) . . ?
C50 C51 C52 121.4(4) . . ?
C51 C52 C47 118.1(3) . . ?
C51 C52 C56 121.6(3) . . ?
C47 C52 C56 120.4(3) . . ?
C48 C53 C54 110.9(3) . . ?
C48 C53 C55 113.0(3) . . ?
C54 C53 C55 109.0(3) . . ?
C58 C56 C52 112.3(3) . . ?
C58 C56 C57 109.5(3) . . ?
C52 C56 C57 113.5(3) . . ?
C60A C59A O1A 105.1(9) . . ?
C59A C60A C61A 105.3(10) . . ?
C60A C61A C62A 105.4(8) . . ?
O1A C62A C61A 105.0(8) . . ?
O1B C59B C60B 108.4(9) . . ?
C61B C60B C59B 99.1(8) . . ?
C62B C61B C60B 106.0(7) . . ?
C61B C62B O1B 107.8(8) . . ?
O2 C63 C64 105.0(3) . . ?
C63 C64 C65 103.7(3) . . ?
C66 C65 C64 103.6(3) . . ?
O2 C66 C65 104.3(3) . . ?
O3 C67 C68 105.5(3) . . ?
C69 C68 C67 104.6(3) . . ?
C70 C69 C68 103.9(4) . . ?
O3 C70 C69 105.2(3) . . ?
C71 C72 C73 128.4(12) . . ?
C71 C72 C77 112.0(11) . . ?
C73 C72 C77 119.5(11) . . ?
C72 C73 C74 121.2(10) . . ?
C75 C74 C73 121.8(10) . . ?
C74 C75 C76 116.4(8) . . ?
C77 C76 C75 121.1(9) . . ?
C76 C77 C72 120.1(10) . . ?
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 N2 2.546(3) . ?
Sr1 O2 2.577(2) . ?
Sr1 O1B 2.582(8) . ?
Sr1 O1A 2.584(7) . ?
Sr1 N1 2.618(3) . ?
Sr1 Cl2 2.8979(9) . ?
Sr1 Cl1 2.9542(9) . ?
Sr1 C18 3.285(3) . ?
Sr1 C6 3.415(3) . ?
Sr1 Sr2 4.4690(5) . ?
Sr2 N4 2.513(3) . ?
Sr2 N3 2.562(3) . ?
Sr2 O3 2.599(2) . ?
Sr2 Cl2 2.8208(9) . ?
Sr2 Cl1 2.8898(9) . ?
Sr2 C47 3.375(3) . ?
N1 C2 1.330(4) . ?
N1 C6 1.433(4) . ?
N2 C4 1.327(4) . ?
N2 C18 1.430(4) . ?
N3 C31 1.327(5) . ?
N3 C35 1.443(4) . ?
N4 C33 1.338(5) . ?
N4 C47 1.431(4) . ?
O1A C62A 1.430(11) . ?
O1A C59A 1.446(14) . ?
O1B C59B 1.422(15) . ?
O1B C62B 1.541(12) . ?
O2 C66 1.435(4) . ?
O2 C63 1.442(4) . ?
O3 C70 1.437(4) . ?
O3 C67 1.440(4) . ?
C1 C2 1.520(5) . ?
C2 C3 1.410(5) . ?
C3 C4 1.409(5) . ?
C4 C5 1.518(5) . ?
C6 C11 1.417(5) . ?
C6 C7 1.418(5) . ?
C7 C8 1.390(5) . ?
C7 C12 1.514(5) . ?
C8 C9 1.379(5) . ?
C9 C10 1.383(5) . ?
C10 C11 1.391(5) . ?
C11 C15 1.528(5) . ?
C12 C13 1.534(6) . ?
C12 C14 1.535(6) . ?
C15 C16 1.522(5) . ?
C15 C17 1.545(5) . ?
C18 C23 1.413(5) . ?
C18 C19 1.420(5) . ?
C19 C20 1.388(5) . ?
C19 C24 1.522(5) . ?
C20 C21 1.386(5) . ?
C21 C22 1.384(5) . ?
C22 C23 1.395(5) . ?
C23 C27 1.524(5) . ?
C24 C26 1.529(5) . ?
C24 C25 1.532(5) . ?
C27 C28 1.529(5) . ?
C27 C29 1.537(6) . ?
C30 C31 1.513(5) . ?
C31 C32 1.416(5) . ?
C32 C33 1.405(5) . ?
C33 C34 1.521(5) . ?
C35 C40 1.402(5) . ?
C35 C36 1.404(5) . ?
C36 C37 1.396(5) . ?
C36 C41 1.523(5) . ?
C37 C38 1.375(5) . ?
C38 C39 1.385(5) . ?
C39 C40 1.401(5) . ?
C40 C44 1.525(5) . ?
C41 C43 1.519(6) . ?
C41 C42 1.529(6) . ?
C44 C45 1.525(5) . ?
C44 C46 1.525(5) . ?
C47 C48 1.408(5) . ?
C47 C52 1.418(5) . ?
C48 C49 1.394(5) . ?
C48 C53 1.518(5) . ?
C49 C50 1.381(6) . ?
C50 C51 1.383(5) . ?
C51 C52 1.388(5) . ?
C52 C56 1.524(5) . ?
C53 C54 1.534(5) . ?
C53 C55 1.534(5) . ?
C56 C58 1.523(6) . ?
C56 C57 1.534(5) . ?
C59A C60A 1.425(16) . ?
C60A C61A 1.490(14) . ?
C61A C62A 1.511(15) . ?
C59B C60B 1.591(16) . ?
C60B C61B 1.568(13) . ?
C61B C62B 1.515(13) . ?
C63 C64 1.526(5) . ?
C64 C65 1.536(5) . ?
C65 C66 1.513(5) . ?
C67 C68 1.535(6) . ?
C68 C69 1.512(6) . ?
C69 C70 1.509(5) . ?
C71 C72 1.054(12) . ?
C72 C73 1.343(15) . ?
C72 C77 1.396(15) . ?
C73 C74 1.381(14) . ?
C74 C75 1.374(14) . ?
C75 C76 1.431(13) . ?
C76 C77 1.364(15) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139180994
