# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Herbert Roesky'
_publ_contact_author_email       HROESKY@GWDG.DE

_publ_section_title              
;
Well-Defined Hydrocarbon Soluble Strontium Fluoride
and Chloride Complexes of Composition [LSr(thf)(?-F)2Sr(thf)2L] and
[LSr(thf)(?-Cl)2Sr(thf)2L]
;
loop_
_publ_author_name
'Herbert Roesky'
'Michel John'
'Jorg Magull'
'Arne Ringe'
'Sankaranarayanapillai Sarish'

data_ss05
_database_code_depnum_ccdc_archive 'CCDC 708838'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C161 H236 F4 N8 O6 Sr4'
_chemical_formula_weight         2806.06

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5946(3)
_cell_length_b                   14.3939(4)
_cell_length_c                   24.1189(6)
_cell_angle_alpha                75.519(2)
_cell_angle_beta                 84.178(2)
_cell_angle_gamma                64.647(2)
_cell_volume                     3825.68(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.2695
_exptl_crystal_size_mid          0.1318
_exptl_crystal_size_min          0.0811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1494
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4663
_exptl_absorpt_correction_T_max  0.7607
_exptl_absorpt_process_details   X-AREA

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58191
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         26.62
_reflns_number_total             15932
_reflns_number_gt                13193
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+3.0951P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15932
_refine_ls_number_parameters     790
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.206563(19) -0.383746(17) -0.268906(9) 0.01859(6) Uani 1 1 d . . .
Sr2 Sr 0.094674(19) -0.152851(17) -0.200818(9) 0.01998(6) Uani 1 1 d . . .
F1 F 0.25433(12) -0.24998(11) -0.25040(7) 0.0284(3) Uani 1 1 d . . .
F2 F 0.04252(13) -0.27601(12) -0.22382(7) 0.0296(3) Uani 1 1 d . . .
N1 N 0.30390(17) -0.51833(16) -0.33369(8) 0.0199(4) Uani 1 1 d . . .
N2 N 0.13811(17) -0.53685(16) -0.23193(9) 0.0231(4) Uani 1 1 d . . .
N3 N 0.18578(17) -0.08558(16) -0.13737(8) 0.0212(4) Uani 1 1 d . . .
N4 N -0.00870(17) 0.04703(16) -0.23156(9) 0.0219(4) Uani 1 1 d . . .
O1 O 0.11268(16) -0.23710(14) -0.35894(8) 0.0307(4) Uani 1 1 d . . .
O2 O 0.37662(16) -0.48904(14) -0.19555(8) 0.0314(4) Uani 1 1 d . . .
O3 O -0.05108(16) -0.16535(16) -0.12071(8) 0.0324(4) Uani 1 1 d . . .
C1 C 0.4193(2) -0.6913(2) -0.35737(12) 0.0309(6) Uani 1 1 d . . .
H1A H 0.3852 -0.6705 -0.3957 0.046 Uiso 1 1 calc R . .
H1B H 0.4350 -0.7654 -0.3404 0.046 Uiso 1 1 calc R . .
H1C H 0.4929 -0.6827 -0.3601 0.046 Uiso 1 1 calc R . .
C2 C 0.3330(2) -0.62165(19) -0.31970(10) 0.0227(5) Uani 1 1 d . . .
C3 C 0.2876(2) -0.67467(19) -0.27375(11) 0.0235(5) Uani 1 1 d . . .
H3A H 0.3282 -0.7495 -0.2656 0.028 Uiso 1 1 calc R . .
C4 C 0.1914(2) -0.63569(19) -0.23736(11) 0.0240(5) Uani 1 1 d . . .
C5 C 0.1493(2) -0.7185(2) -0.20453(13) 0.0341(6) Uani 1 1 d . . .
H5A H 0.1641 -0.7706 -0.2272 0.051 Uiso 1 1 calc R . .
H5B H 0.0649 -0.6842 -0.1973 0.051 Uiso 1 1 calc R . .
H5C H 0.1918 -0.7539 -0.1680 0.051 Uiso 1 1 calc R . .
C6 C 0.3396(2) -0.47412(19) -0.38818(10) 0.0214(5) Uani 1 1 d . . .
C7 C 0.2738(2) -0.4513(2) -0.43783(11) 0.0249(5) Uani 1 1 d . . .
C8 C 0.3042(2) -0.3999(2) -0.48975(11) 0.0296(6) Uani 1 1 d . . .
H8A H 0.2596 -0.3834 -0.5231 0.036 Uiso 1 1 calc R . .
C9 C 0.3976(2) -0.3725(2) -0.49379(11) 0.0318(6) Uani 1 1 d . . .
H9A H 0.4166 -0.3373 -0.5296 0.038 Uiso 1 1 calc R . .
C10 C 0.4628(2) -0.3965(2) -0.44572(12) 0.0289(6) Uani 1 1 d . . .
H10A H 0.5274 -0.3780 -0.4488 0.035 Uiso 1 1 calc R . .
C11 C 0.4362(2) -0.4475(2) -0.39244(11) 0.0243(5) Uani 1 1 d . . .
C12 C 0.1704(2) -0.4802(2) -0.43589(12) 0.0311(6) Uani 1 1 d . . .
H12A H 0.1691 -0.5245 -0.3968 0.037 Uiso 1 1 calc R . .
C13 C 0.1819(3) -0.5453(3) -0.47930(16) 0.0504(9) Uani 1 1 d . . .
H13A H 0.2601 -0.6040 -0.4759 0.076 Uiso 1 1 calc R . .
H13B H 0.1710 -0.5003 -0.5181 0.076 Uiso 1 1 calc R . .
H13C H 0.1219 -0.5732 -0.4717 0.076 Uiso 1 1 calc R . .
C14 C 0.0540(3) -0.3820(3) -0.44466(15) 0.0441(8) Uani 1 1 d . . .
H14A H -0.0111 -0.4033 -0.4414 0.066 Uiso 1 1 calc R . .
H14B H 0.0524 -0.3370 -0.4828 0.066 Uiso 1 1 calc R . .
H14C H 0.0459 -0.3427 -0.4155 0.066 Uiso 1 1 calc R . .
C15 C 0.5141(2) -0.4764(2) -0.34089(12) 0.0308(6) Uani 1 1 d . . .
H15A H 0.4810 -0.5118 -0.3072 0.037 Uiso 1 1 calc R . .
C16 C 0.6397(3) -0.5548(3) -0.34967(14) 0.0436(8) Uani 1 1 d . . .
H16A H 0.6381 -0.6168 -0.3588 0.065 Uiso 1 1 calc R . .
H16B H 0.6856 -0.5768 -0.3145 0.065 Uiso 1 1 calc R . .
H16C H 0.6759 -0.5210 -0.3813 0.065 Uiso 1 1 calc R . .
C17 C 0.5146(3) -0.3792(3) -0.32669(15) 0.0444(8) Uani 1 1 d . . .
H17A H 0.5646 -0.4010 -0.2930 0.067 Uiso 1 1 calc R . .
H17B H 0.4343 -0.3320 -0.3186 0.067 Uiso 1 1 calc R . .
H17C H 0.5454 -0.3421 -0.3593 0.067 Uiso 1 1 calc R . .
C18 C 0.0348(2) -0.5081(2) -0.19725(11) 0.0264(5) Uani 1 1 d . . .
C19 C 0.0417(2) -0.5336(2) -0.13712(12) 0.0312(6) Uani 1 1 d . B .
C20 C -0.0622(3) -0.5018(2) -0.10574(14) 0.0387(7) Uani 1 1 d . . .
H20A H -0.0584 -0.5188 -0.0651 0.046 Uiso 1 1 calc R . .
C21 C -0.1698(3) -0.4465(3) -0.13268(15) 0.0452(8) Uani 1 1 d . . .
H21A H -0.2397 -0.4269 -0.1107 0.054 Uiso 1 1 calc R . .
C22 C -0.1762(2) -0.4196(2) -0.19151(15) 0.0410(7) Uani 1 1 d . . .
H22A H -0.2510 -0.3809 -0.2097 0.049 Uiso 1 1 calc R . .
C23 C -0.0753(2) -0.4481(2) -0.22498(13) 0.0310(6) Uani 1 1 d . . .
C24 C 0.1578(3) -0.5919(3) -0.10553(12) 0.0405(7) Uani 1 1 d . . .
H24A H 0.2209 -0.6229 -0.1328 0.049 Uiso 1 1 calc R A 1
C25A C 0.1671(7) -0.6736(6) -0.0545(3) 0.0422(19) Uiso 0.50 1 d P B 1
H25A H 0.1523 -0.7290 -0.0644 0.063 Uiso 0.50 1 calc PR B 1
H25B H 0.1090 -0.6429 -0.0264 0.063 Uiso 0.50 1 calc PR B 1
H25C H 0.2462 -0.7040 -0.0380 0.063 Uiso 0.50 1 calc PR B 1
C26A C 0.1907(7) -0.5328(7) -0.0789(3) 0.0386(19) Uiso 0.50 1 d P B 1
H26A H 0.2672 -0.5776 -0.0600 0.058 Uiso 0.50 1 calc PR B 1
H26B H 0.1318 -0.5058 -0.0503 0.058 Uiso 0.50 1 calc PR B 1
H26C H 0.1964 -0.4735 -0.1076 0.058 Uiso 0.50 1 calc PR B 1
C25B C 0.1509(6) -0.6953(6) -0.0605(3) 0.0350(15) Uiso 0.50 1 d P B 2
H25D H 0.1237 -0.7324 -0.0807 0.052 Uiso 0.50 1 calc PR B 2
H25E H 0.0959 -0.6725 -0.0298 0.052 Uiso 0.50 1 calc PR B 2
H25F H 0.2290 -0.7430 -0.0441 0.052 Uiso 0.50 1 calc PR B 2
C26B C 0.1829(8) -0.5000(7) -0.0854(4) 0.047(2) Uiso 0.50 1 d P B 2
H26D H 0.1803 -0.4443 -0.1191 0.071 Uiso 0.50 1 calc PR B 2
H26E H 0.2605 -0.5324 -0.0672 0.071 Uiso 0.50 1 calc PR B 2
H26F H 0.1226 -0.4693 -0.0582 0.071 Uiso 0.50 1 calc PR B 2
C27 C -0.0834(2) -0.4188(2) -0.28977(13) 0.0338(6) Uani 1 1 d . . .
H27A H -0.0123 -0.4066 -0.3046 0.041 Uiso 1 1 calc R . .
C28 C -0.0803(3) -0.5095(3) -0.31292(16) 0.0496(8) Uani 1 1 d . . .
H28A H -0.0072 -0.5722 -0.3007 0.074 Uiso 1 1 calc R . .
H28B H -0.0843 -0.4890 -0.3548 0.074 Uiso 1 1 calc R . .
H28C H -0.1475 -0.5253 -0.2981 0.074 Uiso 1 1 calc R . .
C29 C -0.1914(3) -0.3169(3) -0.31335(16) 0.0482(8) Uani 1 1 d . . .
H29A H -0.1961 -0.2608 -0.2958 0.072 Uiso 1 1 calc R . .
H29B H -0.2625 -0.3294 -0.3044 0.072 Uiso 1 1 calc R . .
H29C H -0.1845 -0.2955 -0.3550 0.072 Uiso 1 1 calc R . .
C30 C 0.1834(2) 0.0268(2) -0.07406(12) 0.0323(6) Uani 1 1 d . . .
H30A H 0.2546 -0.0356 -0.0586 0.048 Uiso 1 1 calc R . .
H30B H 0.1250 0.0419 -0.0437 0.048 Uiso 1 1 calc R . .
H30C H 0.2028 0.0875 -0.0890 0.048 Uiso 1 1 calc R . .
C31 C 0.1338(2) 0.0059(2) -0.12205(10) 0.0223(5) Uani 1 1 d . . .
C32 C 0.0318(2) 0.0927(2) -0.14805(11) 0.0229(5) Uani 1 1 d . . .
H32A H -0.0032 0.1458 -0.1268 0.027 Uiso 1 1 calc R . .
C33 C -0.0274(2) 0.11504(19) -0.19926(10) 0.0212(5) Uani 1 1 d . . .
C34 C -0.1173(2) 0.2286(2) -0.21879(12) 0.0295(6) Uani 1 1 d . . .
H34A H -0.1910 0.2292 -0.2288 0.044 Uiso 1 1 calc R . .
H34B H -0.0874 0.2646 -0.2523 0.044 Uiso 1 1 calc R . .
H34C H -0.1313 0.2653 -0.1878 0.044 Uiso 1 1 calc R . .
C35 C 0.2959(2) -0.1635(2) -0.11253(11) 0.0232(5) Uani 1 1 d . . .
C36 C 0.3035(2) -0.2302(2) -0.05766(11) 0.0281(6) Uani 1 1 d . D .
C37 C 0.4131(2) -0.3101(2) -0.03792(12) 0.0359(7) Uani 1 1 d . . .
H37A H 0.4187 -0.3562 -0.0014 0.043 Uiso 1 1 calc R . .
C38 C 0.5131(2) -0.3236(2) -0.07019(13) 0.0387(7) Uani 1 1 d . . .
H38A H 0.5870 -0.3773 -0.0555 0.046 Uiso 1 1 calc R . .
C39 C 0.5052(2) -0.2584(2) -0.12424(12) 0.0336(6) Uani 1 1 d . . .
H39A H 0.5742 -0.2679 -0.1464 0.040 Uiso 1 1 calc R . .
C40 C 0.3978(2) -0.1792(2) -0.14650(11) 0.0249(5) Uani 1 1 d . . .
C41 C 0.1976(2) -0.2191(3) -0.01945(12) 0.0396(7) Uani 1 1 d . . .
H41A H 0.1296 -0.1553 -0.0395 0.048 Uiso 1 1 calc R C 1
C42A C 0.1635(6) -0.3018(6) -0.0062(3) 0.0416(18) Uiso 0.50 1 d P D 1
H42A H 0.0948 -0.2847 0.0189 0.062 Uiso 0.50 1 calc PR D 1
H42B H 0.2282 -0.3663 0.0134 0.062 Uiso 0.50 1 calc PR D 1
H42C H 0.1434 -0.3128 -0.0415 0.062 Uiso 0.50 1 calc PR D 1
C43A C 0.2219(6) -0.1926(5) 0.0396(3) 0.0295(13) Uiso 0.50 1 d P D 1
H43D H 0.2482 -0.1354 0.0295 0.044 Uiso 0.50 1 calc PR D 1
H43E H 0.2828 -0.2558 0.0626 0.044 Uiso 0.50 1 calc PR D 1
H43F H 0.1492 -0.1707 0.0618 0.044 Uiso 0.50 1 calc PR D 1
C42B C 0.1705(7) -0.3230(6) -0.0212(4) 0.0418(17) Uiso 0.50 1 d P D 2
H42D H 0.1611 -0.3229 -0.0610 0.063 Uiso 0.50 1 calc PR D 2
H42E H 0.0983 -0.3181 -0.0001 0.063 Uiso 0.50 1 calc PR D 2
H42F H 0.2364 -0.3885 -0.0035 0.063 Uiso 0.50 1 calc PR D 2
C43B C 0.2100(6) -0.2237(6) 0.0396(3) 0.0396(17) Uiso 0.50 1 d P D 2
H43A H 0.2266 -0.1646 0.0427 0.059 Uiso 0.50 1 calc PR D 2
H43B H 0.2750 -0.2905 0.0567 0.059 Uiso 0.50 1 calc PR D 2
H43C H 0.1371 -0.2192 0.0598 0.059 Uiso 0.50 1 calc PR D 2
C44 C 0.3908(2) -0.1085(2) -0.20600(11) 0.0277(6) Uani 1 1 d . . .
H44A H 0.3111 -0.0865 -0.2218 0.033 Uiso 1 1 calc R . .
C45 C 0.4010(3) -0.0080(2) -0.20278(16) 0.0461(8) Uani 1 1 d . . .
H45A H 0.3405 0.0283 -0.1771 0.069 Uiso 1 1 calc R . .
H45B H 0.3900 0.0387 -0.2411 0.069 Uiso 1 1 calc R . .
H45C H 0.4789 -0.0264 -0.1881 0.069 Uiso 1 1 calc R . .
C46 C 0.4801(3) -0.1634(2) -0.24784(13) 0.0401(7) Uani 1 1 d . . .
H46A H 0.4746 -0.2291 -0.2484 0.060 Uiso 1 1 calc R . .
H46B H 0.5594 -0.1797 -0.2358 0.060 Uiso 1 1 calc R . .
H46C H 0.4639 -0.1169 -0.2863 0.060 Uiso 1 1 calc R . .
C47 C -0.0664(2) 0.08683(19) -0.28605(11) 0.0248(5) Uani 1 1 d . . .
C48 C -0.0129(3) 0.1279(2) -0.33442(11) 0.0306(6) Uani 1 1 d . . .
C49 C -0.0675(3) 0.1618(2) -0.38755(12) 0.0382(7) Uani 1 1 d . . .
H49A H -0.0319 0.1894 -0.4202 0.046 Uiso 1 1 calc R . .
C50 C -0.1723(3) 0.1564(2) -0.39397(12) 0.0376(7) Uani 1 1 d . . .
H50A H -0.2084 0.1803 -0.4306 0.045 Uiso 1 1 calc R . .
C51 C -0.2240(2) 0.1163(2) -0.34685(12) 0.0333(6) Uani 1 1 d . . .
H51A H -0.2962 0.1129 -0.3514 0.040 Uiso 1 1 calc R . .
C52 C -0.1730(2) 0.0805(2) -0.29258(11) 0.0271(6) Uani 1 1 d . . .
C53 C 0.1042(3) 0.1319(3) -0.32867(13) 0.0417(7) Uani 1 1 d . . .
H53A H 0.1124 0.1326 -0.2880 0.050 Uiso 1 1 calc R . .
C54 C 0.1133(4) 0.2308(3) -0.36697(16) 0.0594(10) Uani 1 1 d . . .
H54A H 0.0443 0.2938 -0.3612 0.089 Uiso 1 1 calc R . .
H54B H 0.1168 0.2271 -0.4072 0.089 Uiso 1 1 calc R . .
H54C H 0.1846 0.2346 -0.3570 0.089 Uiso 1 1 calc R . .
C55 C 0.2050(3) 0.0321(3) -0.34104(16) 0.0525(9) Uani 1 1 d . . .
H55A H 0.2018 -0.0302 -0.3142 0.079 Uiso 1 1 calc R . .
H55B H 0.2801 0.0346 -0.3366 0.079 Uiso 1 1 calc R . .
H55C H 0.1975 0.0280 -0.3803 0.079 Uiso 1 1 calc R . .
C56 C -0.2347(2) 0.0367(2) -0.24237(12) 0.0323(6) Uani 1 1 d . . .
H56A H -0.1859 0.0151 -0.2073 0.039 Uiso 1 1 calc R . .
C57 C -0.2446(3) -0.0609(3) -0.25062(14) 0.0428(7) Uani 1 1 d . . .
H57A H -0.2894 -0.0842 -0.2190 0.064 Uiso 1 1 calc R . .
H57B H -0.1658 -0.1176 -0.2512 0.064 Uiso 1 1 calc R . .
H57C H -0.2849 -0.0436 -0.2869 0.064 Uiso 1 1 calc R . .
C58 C -0.3562(3) 0.1202(3) -0.23215(16) 0.0474(8) Uani 1 1 d . . .
H58A H -0.3902 0.0914 -0.1975 0.071 Uiso 1 1 calc R . .
H58B H -0.4074 0.1397 -0.2650 0.071 Uiso 1 1 calc R . .
H58C H -0.3488 0.1828 -0.2274 0.071 Uiso 1 1 calc R . .
C59 C -0.0057(3) -0.1572(2) -0.36017(14) 0.0421(7) Uani 1 1 d . . .
H59A H -0.0115 -0.1051 -0.3385 0.051 Uiso 1 1 calc R . .
H59B H -0.0610 -0.1890 -0.3436 0.051 Uiso 1 1 calc R . .
C60 C -0.0313(3) -0.1059(3) -0.42265(14) 0.0513(9) Uani 1 1 d . . .
H60A H -0.0550 -0.1476 -0.4418 0.062 Uiso 1 1 calc R . .
H60B H -0.0939 -0.0332 -0.4282 0.062 Uiso 1 1 calc R . .
C61 C 0.0841(4) -0.1058(3) -0.44444(15) 0.0655(12) Uani 1 1 d . . .
H61A H 0.0849 -0.0368 -0.4461 0.079 Uiso 1 1 calc R . .
H61B H 0.0992 -0.1199 -0.4833 0.079 Uiso 1 1 calc R . .
C62 C 0.1760(3) -0.1932(2) -0.40221(13) 0.0387(7) Uani 1 1 d . . .
H62A H 0.2323 -0.2479 -0.4216 0.046 Uiso 1 1 calc R . .
H62B H 0.2200 -0.1643 -0.3851 0.046 Uiso 1 1 calc R . .
C63 C 0.4323(3) -0.4453(2) -0.16618(14) 0.0385(7) Uani 1 1 d . . .
H63A H 0.3884 -0.4278 -0.1310 0.046 Uiso 1 1 calc R . .
H63B H 0.4343 -0.3802 -0.1913 0.046 Uiso 1 1 calc R . .
C64 C 0.5545(3) -0.5278(3) -0.1513(2) 0.0668(12) Uani 1 1 d . . .
H64A H 0.5663 -0.5504 -0.1093 0.080 Uiso 1 1 calc R . .
H64B H 0.6130 -0.5004 -0.1687 0.080 Uiso 1 1 calc R . .
C65 C 0.5658(3) -0.6180(3) -0.17533(17) 0.0508(9) Uani 1 1 d . . .
H65A H 0.6065 -0.6164 -0.2127 0.061 Uiso 1 1 calc R . .
H65B H 0.6101 -0.6864 -0.1487 0.061 Uiso 1 1 calc R . .
C66 C 0.4431(3) -0.6019(2) -0.18224(14) 0.0382(7) Uani 1 1 d . . .
H66A H 0.4370 -0.6324 -0.2137 0.046 Uiso 1 1 calc R . .
H66B H 0.4147 -0.6352 -0.1465 0.046 Uiso 1 1 calc R . .
C67 C -0.1024(3) -0.0997(3) -0.08077(14) 0.0412(7) Uani 1 1 d . . .
H67A H -0.0960 -0.0315 -0.0947 0.049 Uiso 1 1 calc R . .
H67B H -0.0626 -0.1350 -0.0430 0.049 Uiso 1 1 calc R . .
C68 C -0.2291(3) -0.0825(3) -0.07618(16) 0.0493(8) Uani 1 1 d . . .
H68A H -0.2789 -0.0155 -0.1023 0.059 Uiso 1 1 calc R . .
H68B H -0.2576 -0.0802 -0.0365 0.059 Uiso 1 1 calc R . .
C69 C -0.2319(3) -0.1756(3) -0.09302(13) 0.0456(8) Uani 1 1 d . . .
H69A H -0.2869 -0.1516 -0.1254 0.055 Uiso 1 1 calc R . .
H69B H -0.2566 -0.2191 -0.0604 0.055 Uiso 1 1 calc R . .
C70 C -0.1059(3) -0.2382(3) -0.11044(13) 0.0375(7) Uani 1 1 d . . .
H70A H -0.0644 -0.3006 -0.0794 0.045 Uiso 1 1 calc R . .
H70B H -0.1051 -0.2624 -0.1455 0.045 Uiso 1 1 calc R . .
C1L C -0.3051(4) -0.2082(4) -0.4706(2) 0.0801(13) Uiso 1 1 d D . .
H1LA H -0.3390 -0.2503 -0.4427 0.120 Uiso 1 1 calc R . .
H1LB H -0.2193 -0.2427 -0.4671 0.120 Uiso 1 1 calc R . .
H1LC H -0.3282 -0.2022 -0.5094 0.120 Uiso 1 1 calc R . .
C2L C -0.3500(3) -0.0986(3) -0.45902(16) 0.0543(9) Uiso 1 1 d D . .
C3L C -0.3320(4) -0.0203(3) -0.49707(19) 0.0641(10) Uiso 1 1 d D . .
H3LA H -0.2894 -0.0356 -0.5309 0.077 Uiso 1 1 calc R . .
C4L C -0.3729(3) 0.0820(3) -0.48902(17) 0.0590(10) Uiso 1 1 d D . .
H4LA H -0.3586 0.1349 -0.5169 0.071 Uiso 1 1 calc R . .
C5L C -0.4342(3) 0.1052(3) -0.44014(15) 0.0507(8) Uiso 1 1 d D . .
H5LA H -0.4640 0.1745 -0.4339 0.061 Uiso 1 1 calc R . .
C6L C -0.4513(3) 0.0261(3) -0.40078(17) 0.0551(9) Uiso 1 1 d D . .
H6LA H -0.4940 0.0408 -0.3669 0.066 Uiso 1 1 calc R . .
C7L C -0.4067(3) -0.0758(3) -0.40990(17) 0.0585(10) Uiso 1 1 d D . .
H7LA H -0.4162 -0.1304 -0.3812 0.070 Uiso 1 1 calc R . .
C8L C 0.4908(3) 0.1652(2) -0.05186(15) 0.096(3) Uiso 0.50 1 d PD E -1
H8LA H 0.4695 0.1762 -0.0917 0.144 Uiso 0.50 1 calc PR E -1
H8LB H 0.5685 0.1650 -0.0506 0.144 Uiso 0.50 1 calc PR E -1
H8LC H 0.4325 0.2223 -0.0354 0.144 Uiso 0.50 1 calc PR E -1
C9L C 0.4938(3) 0.0630(2) -0.01857(15) 0.067(2) Uiso 0.50 1 d PRD E -1
C10L C 0.5203(4) 0.0272(2) 0.03960(15) 0.0328(12) Uiso 0.50 1 d PRD E -1
H10B H 0.5319 0.0719 0.0591 0.039 Uiso 0.50 1 calc PR E -1
C11L C 0.5314(4) -0.0828(2) 0.07346(15) 0.0596(19) Uiso 0.50 1 d PRD E -1
H11A H 0.5499 -0.1115 0.1131 0.071 Uiso 0.50 1 d PR E -1
C12L C 0.5092(4) -0.1347(2) 0.03492(15) 0.075(3) Uiso 0.50 1 d PRD E -1
H12B H 0.5107 -0.2032 0.0486 0.090 Uiso 0.50 1 d PR E -1
C13L C 0.4879(4) -0.0885(3) -0.01700(15) 0.0452(15) Uiso 0.50 1 d PRD E -1
H13D H 0.4782 -0.1316 -0.0383 0.054 Uiso 0.50 1 d PR E -1
C14L C 0.4743(4) 0.0109(3) -0.05215(15) 0.060(2) Uiso 0.50 1 d PRD E -1
H14D H 0.4552 0.0356 -0.0918 0.071 Uiso 0.50 1 d PR E -1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.02107(11) 0.01615(11) 0.01772(11) -0.00427(8) 0.00076(8) -0.00696(9)
Sr2 0.02122(11) 0.01879(11) 0.02070(12) -0.00709(9) 0.00151(8) -0.00800(9)
F1 0.0254(7) 0.0251(8) 0.0386(9) -0.0139(7) 0.0066(6) -0.0120(6)
F2 0.0281(8) 0.0302(8) 0.0385(9) -0.0183(7) 0.0100(6) -0.0161(7)
N1 0.0215(10) 0.0199(10) 0.0184(10) -0.0047(8) 0.0006(8) -0.0087(8)
N2 0.0214(10) 0.0212(10) 0.0240(11) -0.0030(8) 0.0015(8) -0.0080(8)
N3 0.0199(10) 0.0249(11) 0.0195(10) -0.0064(8) 0.0010(8) -0.0095(8)
N4 0.0239(10) 0.0214(10) 0.0206(10) -0.0043(8) -0.0012(8) -0.0097(9)
O1 0.0339(10) 0.0255(10) 0.0229(9) -0.0002(7) -0.0013(7) -0.0059(8)
O2 0.0307(10) 0.0251(10) 0.0369(11) -0.0048(8) -0.0120(8) -0.0088(8)
O3 0.0319(10) 0.0375(11) 0.0321(10) -0.0128(8) 0.0096(8) -0.0180(9)
C1 0.0362(14) 0.0214(13) 0.0286(14) -0.0085(11) 0.0054(11) -0.0055(11)
C2 0.0240(12) 0.0220(12) 0.0197(12) -0.0053(10) -0.0068(9) -0.0058(10)
C3 0.0255(12) 0.0149(11) 0.0274(13) -0.0031(9) -0.0020(10) -0.0064(10)
C4 0.0241(12) 0.0200(12) 0.0262(13) -0.0014(10) -0.0016(10) -0.0094(10)
C5 0.0344(14) 0.0245(14) 0.0409(16) -0.0023(12) 0.0056(12) -0.0140(12)
C6 0.0234(12) 0.0184(11) 0.0209(12) -0.0078(9) 0.0027(9) -0.0061(10)
C7 0.0282(13) 0.0226(12) 0.0238(13) -0.0075(10) -0.0002(10) -0.0095(10)
C8 0.0367(14) 0.0276(14) 0.0205(13) -0.0056(10) -0.0023(11) -0.0091(12)
C9 0.0391(15) 0.0280(14) 0.0224(13) -0.0020(11) 0.0068(11) -0.0120(12)
C10 0.0288(13) 0.0284(14) 0.0318(14) -0.0095(11) 0.0061(11) -0.0140(11)
C11 0.0262(12) 0.0231(12) 0.0241(13) -0.0094(10) 0.0034(10) -0.0091(10)
C12 0.0332(14) 0.0346(15) 0.0272(14) -0.0046(11) -0.0073(11) -0.0155(12)
C13 0.055(2) 0.049(2) 0.061(2) -0.0278(17) -0.0063(17) -0.0248(17)
C14 0.0340(16) 0.0456(19) 0.054(2) -0.0161(15) -0.0056(14) -0.0143(14)
C15 0.0291(13) 0.0439(16) 0.0261(14) -0.0099(12) 0.0016(11) -0.0208(12)
C16 0.0339(16) 0.0502(19) 0.0437(18) -0.0123(15) -0.0061(13) -0.0124(14)
C17 0.0439(17) 0.058(2) 0.0466(19) -0.0265(16) 0.0036(14) -0.0281(16)
C18 0.0251(12) 0.0211(12) 0.0326(14) -0.0033(10) 0.0064(10) -0.0122(10)
C19 0.0275(13) 0.0254(13) 0.0362(15) -0.0026(11) 0.0070(11) -0.0107(11)
C20 0.0363(15) 0.0351(16) 0.0391(17) -0.0053(13) 0.0149(13) -0.0146(13)
C21 0.0282(15) 0.0388(17) 0.059(2) -0.0078(15) 0.0191(14) -0.0115(13)
C22 0.0223(13) 0.0347(16) 0.060(2) -0.0054(14) 0.0055(13) -0.0105(12)
C23 0.0238(13) 0.0230(13) 0.0448(17) -0.0043(12) 0.0031(11) -0.0109(11)
C24 0.0340(15) 0.0501(19) 0.0260(14) -0.0072(13) 0.0066(12) -0.0094(14)
C27 0.0248(13) 0.0308(15) 0.0450(17) -0.0036(12) -0.0033(12) -0.0128(12)
C28 0.056(2) 0.0427(19) 0.054(2) -0.0071(16) -0.0143(16) -0.0224(17)
C29 0.0333(16) 0.0389(18) 0.060(2) 0.0049(15) -0.0101(15) -0.0102(14)
C30 0.0282(13) 0.0363(15) 0.0340(15) -0.0176(12) -0.0035(11) -0.0090(12)
C31 0.0213(11) 0.0288(13) 0.0205(12) -0.0089(10) 0.0032(9) -0.0128(10)
C32 0.0207(11) 0.0257(13) 0.0253(13) -0.0122(10) 0.0054(9) -0.0103(10)
C33 0.0196(11) 0.0204(12) 0.0241(12) -0.0064(9) 0.0038(9) -0.0090(10)
C34 0.0294(13) 0.0224(13) 0.0347(15) -0.0103(11) -0.0046(11) -0.0057(11)
C35 0.0217(12) 0.0248(13) 0.0251(13) -0.0106(10) -0.0011(9) -0.0086(10)
C36 0.0244(12) 0.0327(14) 0.0243(13) -0.0073(11) -0.0017(10) -0.0084(11)
C37 0.0345(15) 0.0384(16) 0.0260(14) -0.0058(12) -0.0021(11) -0.0074(13)
C38 0.0256(14) 0.0414(17) 0.0350(16) -0.0110(13) -0.0045(11) 0.0012(12)
C39 0.0204(12) 0.0433(17) 0.0363(16) -0.0171(13) 0.0038(11) -0.0089(12)
C40 0.0249(12) 0.0278(13) 0.0258(13) -0.0127(10) 0.0019(10) -0.0114(11)
C41 0.0263(14) 0.0485(18) 0.0294(15) 0.0036(13) 0.0020(11) -0.0091(13)
C44 0.0240(12) 0.0320(14) 0.0293(14) -0.0098(11) 0.0053(10) -0.0134(11)
C45 0.0531(19) 0.0307(16) 0.058(2) -0.0165(15) 0.0160(16) -0.0203(15)
C46 0.0488(18) 0.0387(17) 0.0353(16) -0.0141(13) 0.0150(13) -0.0207(14)
C47 0.0312(13) 0.0204(12) 0.0218(12) -0.0058(10) -0.0026(10) -0.0088(11)
C48 0.0409(15) 0.0305(14) 0.0244(13) -0.0065(11) -0.0003(11) -0.0183(12)
C49 0.0577(19) 0.0372(16) 0.0223(14) -0.0019(12) -0.0005(13) -0.0248(15)
C50 0.0515(18) 0.0320(15) 0.0250(14) -0.0029(12) -0.0109(13) -0.0132(14)
C51 0.0317(14) 0.0298(14) 0.0349(15) -0.0083(12) -0.0103(12) -0.0067(12)
C52 0.0256(13) 0.0233(13) 0.0279(14) -0.0059(10) -0.0043(10) -0.0051(10)
C53 0.0562(19) 0.061(2) 0.0259(15) -0.0099(14) 0.0058(13) -0.0422(17)
C54 0.082(3) 0.067(2) 0.054(2) -0.0142(19) 0.0123(19) -0.057(2)
C55 0.0418(18) 0.071(3) 0.047(2) -0.0055(18) 0.0013(15) -0.0310(18)
C56 0.0236(13) 0.0437(17) 0.0281(14) -0.0059(12) -0.0040(10) -0.0129(12)
C57 0.0416(17) 0.0412(18) 0.0430(18) -0.0009(14) -0.0006(14) -0.0196(15)
C58 0.0328(16) 0.053(2) 0.056(2) -0.0198(17) 0.0066(14) -0.0152(15)
C59 0.0360(16) 0.0344(16) 0.0426(18) -0.0024(13) 0.0024(13) -0.0063(13)
C60 0.061(2) 0.0284(16) 0.0445(19) -0.0068(14) -0.0227(16) 0.0035(15)
C61 0.075(3) 0.046(2) 0.0338(18) 0.0107(15) 0.0071(17) 0.0011(19)
C62 0.0471(17) 0.0261(14) 0.0324(15) -0.0018(12) 0.0084(13) -0.0098(13)
C63 0.0413(16) 0.0350(16) 0.0417(17) -0.0074(13) -0.0131(13) -0.0160(14)
C64 0.054(2) 0.052(2) 0.094(3) -0.022(2) -0.037(2) -0.0110(18)
C65 0.0371(17) 0.047(2) 0.064(2) -0.0171(17) -0.0130(16) -0.0077(15)
C66 0.0375(16) 0.0252(14) 0.0443(17) -0.0002(12) -0.0117(13) -0.0079(12)
C67 0.0336(15) 0.054(2) 0.0412(17) -0.0242(15) 0.0117(13) -0.0181(14)
C68 0.0308(16) 0.055(2) 0.056(2) -0.0152(17) 0.0108(14) -0.0127(15)
C69 0.0347(16) 0.074(2) 0.0307(16) -0.0063(15) 0.0026(12) -0.0288(16)
C70 0.0416(16) 0.0465(18) 0.0325(15) -0.0105(13) 0.0090(12) -0.0270(14)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 F2 2.3451(14) . ?
Sr1 F1 2.3968(15) . ?
Sr1 O1 2.5807(17) . ?
Sr1 O2 2.5811(17) . ?
Sr1 N1 2.605(2) . ?
Sr1 N2 2.624(2) . ?
Sr1 Sr2 3.7386(3) . ?
Sr2 F1 2.3171(14) . ?
Sr2 F2 2.3335(15) . ?
Sr2 N4 2.538(2) . ?
Sr2 O3 2.5543(18) . ?
Sr2 N3 2.578(2) . ?
Sr2 C47 3.398(2) . ?
Sr2 C35 3.403(2) . ?
N1 C2 1.329(3) . ?
N1 C6 1.429(3) . ?
N2 C4 1.323(3) . ?
N2 C18 1.433(3) . ?
N3 C31 1.325(3) . ?
N3 C35 1.429(3) . ?
N4 C33 1.329(3) . ?
N4 C47 1.430(3) . ?
O1 C62 1.434(3) . ?
O1 C59 1.439(3) . ?
O2 C66 1.440(3) . ?
O2 C63 1.446(3) . ?
O3 C67 1.430(3) . ?
O3 C70 1.446(3) . ?
C1 C2 1.527(3) . ?
C2 C3 1.400(4) . ?
C3 C4 1.415(3) . ?
C4 C5 1.521(4) . ?
C6 C11 1.411(4) . ?
C6 C7 1.415(3) . ?
C7 C8 1.395(4) . ?
C7 C12 1.520(4) . ?
C8 C9 1.379(4) . ?
C9 C10 1.374(4) . ?
C10 C11 1.398(4) . ?
C11 C15 1.523(4) . ?
C12 C14 1.526(4) . ?
C12 C13 1.530(4) . ?
C15 C17 1.524(4) . ?
C15 C16 1.531(4) . ?
C18 C19 1.406(4) . ?
C18 C23 1.410(4) . ?
C19 C20 1.398(4) . ?
C19 C24 1.509(4) . ?
C20 C21 1.374(4) . ?
C21 C22 1.375(5) . ?
C22 C23 1.396(4) . ?
C23 C27 1.515(4) . ?
C24 C26A 1.393(9) . ?
C24 C25A 1.449(8) . ?
C24 C25B 1.639(8) . ?
C24 C26B 1.673(10) . ?
C27 C28 1.528(4) . ?
C27 C29 1.535(4) . ?
C30 C31 1.517(3) . ?
C31 C32 1.415(3) . ?
C32 C33 1.402(3) . ?
C33 C34 1.522(3) . ?
C35 C36 1.412(4) . ?
C35 C40 1.414(3) . ?
C36 C37 1.398(4) . ?
C36 C41 1.515(4) . ?
C37 C38 1.377(4) . ?
C38 C39 1.388(4) . ?
C39 C40 1.392(4) . ?
C40 C44 1.523(4) . ?
C41 C42A 1.387(8) . ?
C41 C43B 1.431(7) . ?
C41 C43A 1.653(7) . ?
C41 C42B 1.681(8) . ?
C44 C46 1.522(4) . ?
C44 C45 1.527(4) . ?
C47 C52 1.411(4) . ?
C47 C48 1.414(4) . ?
C48 C49 1.390(4) . ?
C48 C53 1.522(4) . ?
C49 C50 1.382(4) . ?
C50 C51 1.376(4) . ?
C51 C52 1.394(4) . ?
C52 C56 1.521(4) . ?
C53 C55 1.529(5) . ?
C53 C54 1.535(5) . ?
C56 C57 1.524(4) . ?
C56 C58 1.531(4) . ?
C59 C60 1.503(4) . ?
C60 C61 1.495(6) . ?
C61 C62 1.521(4) . ?
C63 C64 1.497(4) . ?
C64 C65 1.497(5) . ?
C65 C66 1.482(4) . ?
C67 C68 1.503(4) . ?
C68 C69 1.508(5) . ?
C69 C70 1.529(4) . ?
C1L C2L 1.519(6) . ?
C2L C3L 1.351(5) . ?
C2L C7L 1.358(5) . ?
C3L C4L 1.393(5) . ?
C4L C5L 1.374(5) . ?
C5L C6L 1.368(5) . ?
C6L C7L 1.396(5) . ?
C8L C9L 1.4763 . ?
C9L C14L 1.3335 . ?
C9L C10L 1.3898 . ?
C10L C11L 1.5430 . ?
C11L C12L 1.4425(13) . ?
C12L C13L 1.2577(10) . ?
C13L C14L 1.4174 . ?

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
F2 Sr1 F1 73.53(5) . . ?
F2 Sr1 O1 82.79(6) . . ?
F1 Sr1 O1 81.10(6) . . ?
F2 Sr1 O2 108.79(6) . . ?
F1 Sr1 O2 76.70(6) . . ?
O1 Sr1 O2 150.50(6) . . ?
F2 Sr1 N1 151.67(6) . . ?
F1 Sr1 N1 132.09(6) . . ?
O1 Sr1 N1 89.25(6) . . ?
O2 Sr1 N1 91.35(6) . . ?
F2 Sr1 N2 88.37(6) . . ?
F1 Sr1 N2 149.96(6) . . ?
O1 Sr1 N2 120.95(6) . . ?
O2 Sr1 N2 87.16(6) . . ?
N1 Sr1 N2 72.52(6) . . ?
F2 Sr1 Sr2 36.85(4) . . ?
F1 Sr1 Sr2 36.79(3) . . ?
O1 Sr1 Sr2 82.05(4) . . ?
O2 Sr1 Sr2 91.40(4) . . ?
N1 Sr1 Sr2 166.83(4) . . ?
N2 Sr1 Sr2 120.49(5) . . ?
F1 Sr2 F2 75.23(5) . . ?
F1 Sr2 N4 121.71(6) . . ?
F2 Sr2 N4 127.46(6) . . ?
F1 Sr2 O3 144.38(6) . . ?
F2 Sr2 O3 79.95(6) . . ?
N4 Sr2 O3 93.67(6) . . ?
F1 Sr2 N3 103.37(6) . . ?
F2 Sr2 N3 154.79(6) . . ?
N4 Sr2 N3 75.27(6) . . ?
O3 Sr2 N3 88.56(6) . . ?
F1 Sr2 C47 110.40(6) . . ?
F2 Sr2 C47 107.54(6) . . ?
N4 Sr2 C47 22.42(6) . . ?
O3 Sr2 C47 101.16(6) . . ?
N3 Sr2 C47 96.62(6) . . ?
F1 Sr2 C35 86.05(6) . . ?
F2 Sr2 C35 135.48(6) . . ?
N4 Sr2 C35 96.81(6) . . ?
O3 Sr2 C35 94.32(6) . . ?
N3 Sr2 C35 22.72(6) . . ?
C47 Sr2 C35 116.85(6) . . ?
F1 Sr2 Sr1 38.27(4) . . ?
F2 Sr2 Sr1 37.06(3) . . ?
N4 Sr2 Sr1 137.93(5) . . ?
O3 Sr2 Sr1 112.20(5) . . ?
N3 Sr2 Sr1 134.92(4) . . ?
C47 Sr2 Sr1 116.38(4) . . ?
C35 Sr2 Sr1 112.84(4) . . ?
Sr2 F1 Sr1 104.94(6) . . ?
Sr2 F2 Sr1 106.09(6) . . ?
C2 N1 C6 118.4(2) . . ?
C2 N1 Sr1 127.74(16) . . ?
C6 N1 Sr1 113.54(14) . . ?
C4 N2 C18 118.2(2) . . ?
C4 N2 Sr1 128.47(16) . . ?
C18 N2 Sr1 113.02(15) . . ?
C31 N3 C35 120.6(2) . . ?
C31 N3 Sr2 125.82(15) . . ?
C35 N3 Sr2 113.11(15) . . ?
C33 N4 C47 117.9(2) . . ?
C33 N4 Sr2 126.41(16) . . ?
C47 N4 Sr2 114.95(15) . . ?
C62 O1 C59 106.6(2) . . ?
C62 O1 Sr1 124.81(16) . . ?
C59 O1 Sr1 122.91(16) . . ?
C66 O2 C63 107.5(2) . . ?
C66 O2 Sr1 125.73(16) . . ?
C63 O2 Sr1 126.36(16) . . ?
C67 O3 C70 106.1(2) . . ?
C67 O3 Sr2 128.88(17) . . ?
C70 O3 Sr2 124.87(16) . . ?
N1 C2 C3 125.8(2) . . ?
N1 C2 C1 119.2(2) . . ?
C3 C2 C1 115.0(2) . . ?
C2 C3 C4 130.9(2) . . ?
N2 C4 C3 125.3(2) . . ?
N2 C4 C5 120.9(2) . . ?
C3 C4 C5 113.7(2) . . ?
C11 C6 C7 119.7(2) . . ?
C11 C6 N1 120.5(2) . . ?
C7 C6 N1 119.8(2) . . ?
C8 C7 C6 118.8(2) . . ?
C8 C7 C12 119.4(2) . . ?
C6 C7 C12 121.9(2) . . ?
C9 C8 C7 121.6(2) . . ?
C10 C9 C8 119.5(2) . . ?
C9 C10 C11 121.5(3) . . ?
C10 C11 C6 118.9(2) . . ?
C10 C11 C15 119.6(2) . . ?
C6 C11 C15 121.5(2) . . ?
C7 C12 C14 111.4(2) . . ?
C7 C12 C13 112.4(2) . . ?
C14 C12 C13 110.2(2) . . ?
C11 C15 C17 112.0(2) . . ?
C11 C15 C16 111.4(2) . . ?
C17 C15 C16 110.3(2) . . ?
C19 C18 C23 120.0(2) . . ?
C19 C18 N2 121.7(2) . . ?
C23 C18 N2 118.2(2) . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 C24 119.1(3) . . ?
C18 C19 C24 122.0(2) . . ?
C21 C20 C19 121.1(3) . . ?
C20 C21 C22 119.9(3) . . ?
C21 C22 C23 121.4(3) . . ?
C22 C23 C18 118.6(3) . . ?
C22 C23 C27 121.0(3) . . ?
C18 C23 C27 120.4(2) . . ?
C26A C24 C25A 95.5(5) . . ?
C26A C24 C19 116.0(4) . . ?
C25A C24 C19 118.0(4) . . ?
C26A C24 C25B 112.4(5) . . ?
C25A C24 C25B 17.0(4) . . ?
C19 C24 C25B 106.3(3) . . ?
C26A C24 C26B 12.2(5) . . ?
C25A C24 C26B 106.9(5) . . ?
C19 C24 C26B 105.7(4) . . ?
C25B C24 C26B 123.5(5) . . ?
C23 C27 C28 111.1(2) . . ?
C23 C27 C29 113.5(3) . . ?
C28 C27 C29 110.2(3) . . ?
N3 C31 C32 125.3(2) . . ?
N3 C31 C30 121.1(2) . . ?
C32 C31 C30 113.6(2) . . ?
C33 C32 C31 132.1(2) . . ?
N4 C33 C32 125.6(2) . . ?
N4 C33 C34 119.2(2) . . ?
C32 C33 C34 115.2(2) . . ?
C36 C35 C40 119.9(2) . . ?
C36 C35 N3 121.8(2) . . ?
C40 C35 N3 118.0(2) . . ?
C36 C35 Sr2 114.10(16) . . ?
C40 C35 Sr2 104.33(15) . . ?
N3 C35 Sr2 44.17(11) . . ?
C37 C36 C35 118.7(2) . . ?
C37 C36 C41 118.7(2) . . ?
C35 C36 C41 122.7(2) . . ?
C38 C37 C36 121.6(3) . . ?
C37 C38 C39 119.6(3) . . ?
C38 C39 C40 121.1(3) . . ?
C39 C40 C35 119.1(2) . . ?
C39 C40 C44 120.4(2) . . ?
C35 C40 C44 120.6(2) . . ?
C42A C41 C43B 92.5(5) . . ?
C42A C41 C36 117.9(4) . . ?
C43B C41 C36 117.6(4) . . ?
C42A C41 C43A 110.5(4) . . ?
C43B C41 C43A 18.0(3) . . ?
C36 C41 C43A 107.4(3) . . ?
C42A C41 C42B 15.6(4) . . ?
C43B C41 C42B 106.6(5) . . ?
C36 C41 C42B 104.5(4) . . ?
C43A C41 C42B 124.5(4) . . ?
C46 C44 C40 113.9(2) . . ?
C46 C44 C45 110.4(2) . . ?
C40 C44 C45 110.9(2) . . ?
C52 C47 C48 119.7(2) . . ?
C52 C47 N4 120.6(2) . . ?
C48 C47 N4 119.6(2) . . ?
C52 C47 Sr2 102.68(16) . . ?
C48 C47 Sr2 119.16(17) . . ?
N4 C47 Sr2 42.63(11) . . ?
C49 C48 C47 118.9(3) . . ?
C49 C48 C53 120.5(3) . . ?
C47 C48 C53 120.5(2) . . ?
C50 C49 C48 121.5(3) . . ?
C51 C50 C49 119.5(3) . . ?
C50 C51 C52 121.5(3) . . ?
C51 C52 C47 118.9(3) . . ?
C51 C52 C56 118.8(2) . . ?
C47 C52 C56 122.3(2) . . ?
C48 C53 C55 109.9(3) . . ?
C48 C53 C54 113.3(3) . . ?
C55 C53 C54 110.4(3) . . ?
C52 C56 C57 111.5(2) . . ?
C52 C56 C58 111.7(2) . . ?
C57 C56 C58 110.3(2) . . ?
O1 C59 C60 104.3(2) . . ?
C61 C60 C59 102.3(3) . . ?
C60 C61 C62 105.8(3) . . ?
O1 C62 C61 106.0(3) . . ?
O2 C63 C64 106.8(3) . . ?
C63 C64 C65 105.4(3) . . ?
C66 C65 C64 104.6(3) . . ?
O2 C66 C65 104.7(3) . . ?
O3 C67 C68 105.7(3) . . ?
C67 C68 C69 105.2(3) . . ?
C68 C69 C70 104.9(2) . . ?
O3 C70 C69 105.1(3) . . ?
C3L C2L C7L 117.2(4) . . ?
C3L C2L C1L 120.8(4) . . ?
C7L C2L C1L 121.9(4) . . ?
C2L C3L C4L 123.1(4) . . ?
C5L C4L C3L 119.1(4) . . ?
C6L C5L C4L 118.4(4) . . ?
C5L C6L C7L 120.7(4) . . ?
C2L C7L C6L 121.3(4) . . ?
C14L C9L C10L 126.7 . . ?
C14L C9L C8L 111.1 . . ?
C10L C9L C8L 122.1 . . ?
C9L C10L C11L 122.0 . . ?
C12L C11L C10L 108.6 . . ?
C13L C12L C11L 119.3 . . ?
C12L C13L C14L 136.9 . . ?
C9L C14L C13L 106.4 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.62
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.058

data_ss011
_database_code_depnum_ccdc_archive 'CCDC 708839'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C147 H220 Cl4 N8 O6 Sr4'
_chemical_formula_weight         2687.59

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   53.0398(12)
_cell_length_b                   12.2780(3)
_cell_length_c                   22.2041(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.945(2)
_cell_angle_gamma                90.00
_cell_volume                     14284.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    67206
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.066
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5704
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7214
_exptl_absorpt_correction_T_max  0.8231
_exptl_absorpt_process_details   X-AREA

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65549
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         26.59
_reflns_number_total             14872
_reflns_number_gt                10992
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+7.9431P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14872
_refine_ls_number_parameters     773
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.0960
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.01573(15) 0.01902(15) 0.01643(14) 0.00002(13) 0.00179(11) -0.00071(13)
Sr2 0.01687(16) 0.02052(16) 0.01781(14) 0.00018(13) 0.00492(11) -0.00035(13)
Cl1 0.0240(5) 0.0248(5) 0.0300(4) -0.0073(4) 0.0103(3) -0.0053(4)
Cl2 0.0244(5) 0.0254(5) 0.0240(4) -0.0054(3) 0.0074(3) -0.0034(3)
N1 0.0191(15) 0.0184(15) 0.0196(13) -0.0020(11) 0.0037(11) 0.0012(12)
N2 0.0185(15) 0.0192(16) 0.0209(13) 0.0013(11) 0.0038(11) -0.0012(12)
N3 0.0216(16) 0.0200(16) 0.0187(13) 0.0006(11) 0.0039(11) 0.0006(12)
N4 0.0218(16) 0.0229(15) 0.0171(13) -0.0002(11) 0.0030(11) 0.0006(12)
O2 0.0260(14) 0.0262(14) 0.0233(11) -0.0002(10) -0.0010(10) 0.0034(11)
O3 0.0272(14) 0.0270(14) 0.0292(13) -0.0055(11) 0.0090(11) -0.0042(11)
C1 0.028(2) 0.024(2) 0.041(2) 0.0015(17) 0.0017(17) -0.0059(16)
C2 0.0190(18) 0.0221(18) 0.0190(15) -0.0025(13) 0.0048(13) -0.0048(14)
C3 0.0139(17) 0.0279(19) 0.0235(16) -0.0021(14) 0.0026(13) -0.0010(14)
C4 0.0210(18) 0.0215(19) 0.0188(15) -0.0023(13) 0.0050(13) 0.0017(14)
C5 0.0203(19) 0.029(2) 0.0316(19) 0.0042(16) 0.0002(15) 0.0033(16)
C6 0.0172(17) 0.0189(17) 0.0242(16) 0.0005(14) 0.0008(13) -0.0015(14)
C7 0.0221(18) 0.0210(19) 0.0255(16) 0.0010(14) 0.0036(14) -0.0033(14)
C8 0.027(2) 0.026(2) 0.0321(19) 0.0064(16) 0.0035(16) 0.0016(16)
C9 0.026(2) 0.0219(19) 0.046(2) 0.0036(17) 0.0031(17) 0.0054(17)
C10 0.026(2) 0.0192(18) 0.037(2) -0.0046(15) 0.0065(16) 0.0011(15)
C11 0.0211(18) 0.0181(18) 0.0242(16) -0.0023(13) 0.0026(14) -0.0018(14)
C12 0.034(2) 0.031(2) 0.0258(18) 0.0069(16) 0.0076(16) 0.0043(17)
C13 0.051(3) 0.039(3) 0.031(2) 0.0025(18) 0.0109(19) 0.004(2)
C14 0.041(3) 0.049(3) 0.038(2) 0.011(2) 0.0136(19) -0.004(2)
C15 0.032(2) 0.0195(18) 0.0228(16) -0.0034(14) 0.0042(15) -0.0027(16)
C16 0.039(3) 0.038(2) 0.033(2) -0.0011(18) 0.0165(18) -0.0004(19)
C17 0.037(2) 0.041(2) 0.0246(18) -0.0028(17) 0.0027(16) 0.0009(19)
C18 0.0132(16) 0.0226(18) 0.0216(15) 0.0023(14) -0.0036(12) -0.0003(14)
C19 0.0152(17) 0.0256(19) 0.0213(15) 0.0043(14) -0.0002(13) -0.0002(14)
C20 0.024(2) 0.035(2) 0.0225(16) 0.0089(15) 0.0030(14) 0.0004(16)
C21 0.035(2) 0.022(2) 0.0320(19) 0.0103(15) 0.0046(16) 0.0013(16)
C22 0.025(2) 0.0195(19) 0.0349(19) 0.0032(15) 0.0005(15) 0.0026(15)
C23 0.0224(19) 0.0225(19) 0.0256(17) 0.0021(15) 0.0025(14) 0.0018(15)
C24 0.028(2) 0.025(2) 0.0205(16) 0.0021(14) 0.0019(14) 0.0026(16)
C25 0.033(2) 0.037(2) 0.0332(19) -0.0129(17) 0.0072(17) -0.0036(18)
C26 0.034(2) 0.040(3) 0.0299(19) -0.0007(17) 0.0085(17) 0.0043(19)
C27 0.027(2) 0.0212(19) 0.0351(19) -0.0030(16) 0.0122(16) 0.0029(16)
C28 0.046(3) 0.036(2) 0.032(2) -0.0062(17) 0.0140(18) -0.007(2)
C29 0.037(3) 0.043(3) 0.057(3) 0.001(2) 0.020(2) 0.011(2)
C30 0.027(2) 0.038(2) 0.0230(17) 0.0035(16) 0.0101(15) -0.0021(17)
C31 0.0249(19) 0.0227(18) 0.0184(15) -0.0019(13) 0.0081(14) -0.0014(15)
C32 0.0181(18) 0.027(2) 0.0243(16) -0.0022(14) 0.0061(13) -0.0053(15)
C33 0.0214(19) 0.0267(19) 0.0211(16) -0.0040(14) 0.0038(14) -0.0016(15)
C34 0.022(2) 0.048(3) 0.0287(19) 0.0065(17) 0.0037(15) 0.0034(18)
C35 0.0168(17) 0.0287(19) 0.0154(15) 0.0021(13) 0.0042(13) -0.0004(14)
C36 0.024(2) 0.027(2) 0.0205(16) 0.0006(14) 0.0062(14) -0.0006(15)
C37 0.027(2) 0.033(2) 0.0255(17) 0.0062(16) 0.0052(15) 0.0039(17)
C38 0.028(2) 0.037(2) 0.0201(17) 0.0056(16) -0.0022(15) -0.0004(17)
C39 0.030(2) 0.033(2) 0.0183(16) -0.0045(15) 0.0063(14) -0.0058(17)
C40 0.0238(19) 0.029(2) 0.0165(15) -0.0005(14) 0.0065(13) 0.0000(15)
C41 0.031(2) 0.027(2) 0.0310(18) 0.0010(16) 0.0039(16) 0.0080(18)
C42 0.039(3) 0.054(3) 0.041(2) -0.010(2) 0.0079(19) 0.011(2)
C43 0.082(4) 0.032(2) 0.045(2) -0.003(2) 0.011(2) -0.004(3)
C44 0.032(2) 0.0253(19) 0.0220(16) -0.0031(15) 0.0049(15) 0.0027(17)
C45 0.044(2) 0.027(2) 0.0261(17) -0.0023(16) 0.0104(17) 0.0004(18)
C46 0.039(3) 0.036(2) 0.048(2) 0.0005(19) 0.019(2) 0.0066(19)
C47 0.0181(17) 0.0265(18) 0.0229(16) -0.0004(15) 0.0039(13) 0.0032(15)
C48 0.0211(18) 0.0293(19) 0.0226(16) 0.0006(15) 0.0027(14) 0.0031(16)
C49 0.043(2) 0.034(2) 0.0179(16) 0.0014(15) 0.0008(16) 0.0043(18)
C50 0.052(3) 0.029(2) 0.0273(19) 0.0122(16) 0.0032(18) 0.010(2)
C51 0.039(2) 0.022(2) 0.0324(19) 0.0025(16) 0.0079(17) 0.0070(17)
C52 0.0210(18) 0.0261(19) 0.0258(17) 0.0050(15) 0.0055(14) 0.0078(16)
C53 0.028(2) 0.0259(19) 0.0216(16) 0.0035(15) -0.0005(14) -0.0021(16)
C54 0.031(2) 0.034(2) 0.0309(19) -0.0044(16) 0.0039(16) -0.0002(17)
C55 0.027(2) 0.045(3) 0.035(2) -0.0064(18) 0.0005(17) -0.0040(19)
C56 0.026(2) 0.028(2) 0.0234(17) -0.0040(15) 0.0023(14) 0.0066(16)
C57 0.047(3) 0.031(2) 0.039(2) -0.0111(18) 0.0137(19) -0.003(2)
C58 0.040(3) 0.041(3) 0.031(2) -0.0031(18) 0.0083(18) 0.007(2)
C63 0.031(2) 0.026(2) 0.0266(17) 0.0002(15) 0.0058(15) 0.0040(16)
C64 0.039(2) 0.025(2) 0.0309(19) 0.0047(16) -0.0055(17) 0.0042(18)
C65 0.041(2) 0.032(2) 0.0282(19) 0.0014(16) -0.0063(17) 0.0008(18)
C66 0.035(2) 0.030(2) 0.0313(19) -0.0037(17) -0.0087(17) 0.0018(18)
C67 0.042(3) 0.029(2) 0.047(2) -0.0085(18) 0.023(2) 0.0015(19)
C68 0.071(4) 0.033(2) 0.039(2) -0.0129(19) 0.019(2) -0.015(2)
C69 0.036(2) 0.032(2) 0.044(2) -0.0046(19) 0.0000(19) -0.0074(19)
C70 0.035(2) 0.032(2) 0.039(2) -0.0072(18) 0.0204(18) -0.0101(18)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_
_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) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.59
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.073