Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Marchetti, Fabio' 
'Cingolani, Augusto' 
'Drozdov, Andrei'
'Pettinari, Claudio'
'Pettinari, Riccardo' 
'Troyanov, Sergei' 


_publ_contact_author_name     	'Dr Fabio Marchetti'  
_publ_contact_author_address 
;
Dip. Scienze Chimiche
Universita degli Studi
Via s Agostina 1
Camerino MC)
62032
ITALY
;

_publ_contact_author_email       'FABIO.MARCHETTI@UNICAM.IT'

_publ_section_title		
;
Coordination compounds derived from strontium and
4-acyl-5-pyrazolones.  A new family of ionic dinuclear (imH2)2[Sr2(Q)6]
compounds (imH = imidazole; QH = 1-phenyl-3-methyl-4-acylpyrazole-5-one)
; 

data_compound_10
_database_code_CSD                  177244

_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C102 H126 N16 O13 Sr2' 
_chemical_formula_weight          1959.43 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Sr'  'Sr'  -1.5307   3.2498 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_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                    14.593(3) 
_cell_length_b                    14.646(3) 
_cell_length_c                    15.159(3) 
_cell_angle_alpha                 106.15(3) 
_cell_angle_beta                  102.99(3) 
_cell_angle_gamma                 114.62(3) 
_cell_volume                      2605.0(9) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     893 
_cell_measurement_theta_min       5 
_cell_measurement_theta_max       25 

_exptl_crystal_description        needle 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.16 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.249 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1030 
_exptl_absorpt_coefficient_mu     1.090 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(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        IPDS(Stoe) 
_diffrn_measurement_method        'imaging plate' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             16129 
_diffrn_reflns_av_R_equivalents   0.0817 
_diffrn_reflns_av_sigmaI/netI     0.2167 
_diffrn_reflns_limit_h_min        -19 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          2.58 
_diffrn_reflns_theta_max          27.92 
_reflns_number_total              10967 
_reflns_number_observed           3949 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 4465 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.0000P] 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     riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6502 
_refine_ls_number_parameters      611 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.2013 
_refine_ls_R_factor_obs           0.0816 
_refine_ls_wR_factor_all          0.2803 
_refine_ls_wR_factor_obs          0.2048 
_refine_ls_goodness_of_fit_all    0.967 
_refine_ls_goodness_of_fit_obs    1.187 
_refine_ls_restrained_S_all       0.959 
_refine_ls_restrained_S_obs       1.187 
_refine_ls_shift/esd_max          0.019 
_refine_ls_shift/esd_mean         0.001 

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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Sr Sr 0.06837(6) 0.06263(7) 0.13206(7) 0.0385(3) Uani 1 d . . 
O1 O 0.0153(4) -0.1301(5) -0.0082(5) 0.049(2) Uani 1 d . . 
O2 O -0.1408(4) -0.0779(4) 0.0151(4) 0.0418(14) Uani 1 d . . 
O3 O -0.0137(5) 0.1425(5) 0.2392(6) 0.064(2) Uani 1 d . . 
O4 O 0.0375(5) -0.0226(5) 0.2534(5) 0.051(2) Uani 1 d . . 
O5 O 0.2221(4) 0.2668(5) 0.2352(4) 0.0474(15) Uani 1 d . . 
O6 O 0.2510(4) 0.0809(6) 0.2135(6) 0.068(2) Uani 1 d . . 
O7 O 0.6176(20) 0.5612(25) 0.1554(22) 0.161(9) Uiso 0.50 d P . 
N1 N -0.2768(5) -0.2225(6) 0.0321(6) 0.042(2) Uani 1 d . . 
N2 N -0.3023(5) -0.3257(6) 0.0322(6) 0.052(2) Uani 1 d . . 
N3 N -0.0822(6) -0.1268(7) 0.3135(6) 0.056(2) Uani 1 d . . 
N4 N -0.1692(6) -0.1346(7) 0.3403(6) 0.057(2) Uani 1 d . . 
N5 N 0.3797(5) 0.4061(6) 0.2338(6) 0.053(2) Uani 1 d . . 
N6 N 0.4788(6) 0.4211(7) 0.2261(7) 0.066(2) Uani 1 d . . 
N7 N 0.2398(6) 0.2536(8) 0.5505(6) 0.071(3) Uani 1 d . . 
H7 H 0.2209(6) 0.2183(8) 0.5862(6) 0.085 Uiso 1 calc R . 
N8 N 0.2496(6) 0.2866(9) 0.4220(6) 0.068(3) Uani 1 d . . 
H8 H 0.2389(6) 0.2760(9) 0.3609(6) 0.081 Uiso 1 calc R . 
C1 C -0.0440(6) -0.2227(7) -0.0076(7) 0.042(2) Uani 1 d . . 
C2 C -0.1419(5) -0.2483(6) 0.0081(6) 0.034(2) Uani 1 d . . 
C3 C -0.1817(5) -0.1718(6) 0.0195(6) 0.034(2) Uani 1 d . . 
C4 C -0.2233(6) -0.3418(7) 0.0167(7) 0.043(2) Uani 1 d . . 
C5 C -0.2290(7) -0.4467(8) 0.0119(8) 0.058(3) Uani 1 d . . 
H5A H -0.1631(23) -0.4304(8) 0.0609(30) 0.086 Uiso 1 calc R . 
H5B H -0.2367(49) -0.4885(23) -0.0533(15) 0.086 Uiso 1 calc R . 
H5C H -0.2908(30) -0.4890(24) 0.0251(45) 0.086 Uiso 1 calc R . 
C6 C -0.3502(6) -0.1849(8) 0.0457(7) 0.046(2) Uani 1 d . . 
C7 C -0.4459(7) -0.2510(9) 0.0540(9) 0.068(3) Uani 1 d . . 
H7A H -0.4618(7) -0.3209(9) 0.0498(9) 0.081 Uiso 1 calc R . 
C8 C -0.5170(8) -0.2171(11) 0.0680(10) 0.083(4) Uani 1 d . . 
H8A H -0.5790(8) -0.2622(11) 0.0759(10) 0.100 Uiso 1 calc R . 
C9 C -0.4974(8) -0.1154(11) 0.0704(10) 0.083(4) Uani 1 d . . 
H9 H -0.5470(8) -0.0928(11) 0.0781(10) 0.099 Uiso 1 calc R . 
C10 C -0.4029(8) -0.0471(10) 0.0613(10) 0.078(4) Uani 1 d . . 
H10 H -0.3884(8) 0.0221(10) 0.0645(10) 0.093 Uiso 1 calc R . 
C11 C -0.3287(7) -0.0827(8) 0.0471(9) 0.066(3) Uani 1 d . . 
H11 H -0.2666(7) -0.0384(8) 0.0388(9) 0.080 Uiso 1 calc R . 
C12 C -0.0088(7) -0.3095(8) -0.0352(10) 0.075(3) Uani 1 d . . 
H12A H -0.0563(7) -0.3731(8) -0.0263(10) 0.090 Uiso 1 calc R . 
H12B H -0.0220(7) -0.3339(8) -0.1055(10) 0.090 Uiso 1 calc R . 
C13 C 0.1061(7) -0.2745(8) 0.0208(9) 0.060(3) Uani 1 d . . 
C14 C 0.1912(10) -0.1778(12) 0.0102(17) 0.140(8) Uani 1 d . . 
H14A H 0.1623(48) -0.1811(67) -0.0549(37) 0.210 Uiso 1 calc R . 
H14B H 0.2562(46) -0.1821(71) 0.0185(115) 0.210 Uiso 1 calc R . 
H14C H 0.2085(87) -0.1094(13) 0.0601(66) 0.210 Uiso 1 calc R . 
C15 C 0.1243(11) -0.3718(12) -0.0069(16) 0.141(7) Uani 1 d . . 
H15A H 0.1958(47) -0.3500(37) 0.0367(65) 0.211 Uiso 1 calc R . 
H15B H 0.1188(108) -0.3948(71) -0.0746(34) 0.211 Uiso 1 calc R . 
H15C H 0.0698(71) -0.4321(44) -0.0003(102) 0.211 Uiso 1 calc R . 
C16 C 0.1210(19) -0.2386(21) 0.1329(15) 0.186(10) Uani 1 d . . 
H16A H 0.1975(22) -0.1915(129) 0.1748(15) 0.279 Uiso 1 calc R . 
H16B H 0.0910(141) -0.3030(22) 0.1460(38) 0.279 Uiso 1 calc R . 
H16C H 0.0836(137) -0.1991(143) 0.1466(39) 0.279 Uiso 1 calc R . 
C17 C -0.0836(7) 0.1049(8) 0.2756(8) 0.057(3) Uani 1 d . . 
C18 C -0.1035(6) 0.0076(7) 0.2949(7) 0.046(2) Uani 1 d . . 
C19 C -0.0425(6) -0.0437(8) 0.2813(7) 0.046(2) Uani 1 d . . 
C20 C -0.1808(7) -0.0532(9) 0.3304(8) 0.059(3) Uani 1 d . . 
C21 C -0.2720(8) -0.0439(11) 0.3549(10) 0.081(4) Uani 1 d . . 
H21A H -0.3254(37) -0.0555(73) 0.2962(19) 0.121 Uiso 1 calc R . 
H21B H -0.2427(14) 0.0285(26) 0.4059(48) 0.121 Uiso 1 calc R . 
H21C H -0.3060(48) -0.0986(49) 0.3783(63) 0.121 Uiso 1 calc R . 
C22 C -0.0506(9) -0.2074(9) 0.3114(8) 0.061(3) Uani 1 d . . 
C23 C 0.0594(10) -0.1736(12) 0.3466(11) 0.093(4) Uani 1 d . . 
H23 H 0.1130(10) -0.0997(12) 0.3700(11) 0.112 Uiso 1 calc R . 
C24 C 0.0872(14) -0.2541(17) 0.3457(15) 0.124(6) Uani 1 d . . 
H24 H 0.1609(14) -0.2324(17) 0.3705(15) 0.149 Uiso 1 calc R . 
C25 C 0.0087(19) -0.3659(18) 0.3088(17) 0.140(7) Uani 1 d . . 
H25 H 0.0296(19) -0.4182(18) 0.3067(17) 0.168 Uiso 1 calc R . 
C26 C -0.1011(16) -0.3976(13) 0.2754(12) 0.109(5) Uani 1 d . . 
H26 H -0.1548(16) -0.4714(13) 0.2521(12) 0.131 Uiso 1 calc R . 
C27 C -0.1307(11) -0.3179(10) 0.2771(9) 0.077(3) Uani 1 d . . 
H27 H -0.2042(11) -0.3389(10) 0.2551(9) 0.093 Uiso 1 calc R . 
C28 C -0.1416(9) 0.1682(10) 0.2994(13) 0.110(5) Uani 1 d . . 
H28A H -0.1927(9) 0.1528(10) 0.2363(13) 0.131 Uiso 1 calc R . 
H28B H -0.1851(9) 0.1360(10) 0.3341(13) 0.131 Uiso 1 calc R . 
C29 C -0.0816(9) 0.2856(10) 0.3563(10) 0.078(3) Uani 1 d . . 
C30 C -0.1484(12) 0.3287(13) 0.3909(14) 0.130(6) Uani 1 d . . 
H30A H -0.1675(88) 0.3628(94) 0.3501(61) 0.194 Uiso 1 calc R . 
H30B H -0.1072(42) 0.3824(81) 0.4591(32) 0.194 Uiso 1 calc R . 
H30C H -0.2138(53) 0.2689(22) 0.3861(93) 0.194 Uiso 1 calc R . 
C31 C 0.0106(18) 0.3635(15) 0.3437(22) 0.208(14) Uani 1 d . . 
H31A H 0.0482(115) 0.4340(56) 0.3998(84) 0.312 Uiso 1 calc R . 
H31B H -0.0154(26) 0.3714(148) 0.2838(93) 0.312 Uiso 1 calc R . 
H31C H 0.0599(99) 0.3366(97) 0.3390(180) 0.312 Uiso 1 calc R . 
C32 C -0.0060(29) 0.2897(31) 0.4568(18) 0.320(24) Uani 1 d . . 
H32A H -0.0058(314) 0.3379(304) 0.5147(24) 0.480 Uiso 1 calc R . 
H32B H 0.0676(94) 0.3169(372) 0.4600(185) 0.480 Uiso 1 calc R . 
H32C H -0.0353(224) 0.2166(69) 0.4546(166) 0.480 Uiso 1 calc R . 
C33 C 0.3483(7) 0.1456(9) 0.2294(7) 0.056(3) Uani 1 d . . 
C34 C 0.3809(6) 0.2506(8) 0.2250(7) 0.046(2) Uani 1 d . . 
C35 C 0.3164(6) 0.3027(7) 0.2301(6) 0.042(2) Uani 1 d . . 
C38 C 0.3565(8) 0.4928(8) 0.2472(8) 0.061(3) Uani 1 d . . 
C36 C 0.4806(7) 0.3319(8) 0.2236(7) 0.053(2) Uani 1 d . . 
C37 C 0.5783(8) 0.3266(12) 0.2119(10) 0.093(4) Uani 1 d . . 
H37A H 0.5541(9) 0.2554(32) 0.1617(56) 0.139 Uiso 1 calc R . 
H37B H 0.6256(43) 0.3378(87) 0.2742(23) 0.139 Uiso 1 calc R . 
H37C H 0.6174(48) 0.3832(56) 0.1922(76) 0.139 Uiso 1 calc R . 
C39 C 0.2669(9) 0.4862(9) 0.2638(10) 0.080(4) Uani 1 d . . 
H39 H 0.2156(9) 0.4218(9) 0.2640(10) 0.096 Uiso 1 calc R . 
C40 C 0.2526(11) 0.5782(12) 0.2807(12) 0.104(5) Uani 1 d . . 
H40 H 0.1923(11) 0.5747(12) 0.2938(12) 0.125 Uiso 1 calc R . 
C41 C 0.3265(13) 0.6731(11) 0.2780(10) 0.096(4) Uani 1 d . . 
H41 H 0.3141(13) 0.7316(11) 0.2859(10) 0.116 Uiso 1 calc R . 
C42 C 0.4156(12) 0.6806(10) 0.2642(11) 0.101(5) Uani 1 d . . 
H42 H 0.4671(12) 0.7464(10) 0.2662(11) 0.121 Uiso 1 calc R . 
C43 C 0.4339(9) 0.5920(10) 0.2467(10) 0.085(4) Uani 1 d . . 
H43 H 0.4955(9) 0.5977(10) 0.2349(10) 0.102 Uiso 1 calc R . 
C44 C 0.4292(7) 0.1091(9) 0.2588(9) 0.067(3) Uani 1 d . . 
H44A H 0.4935(7) 0.1502(9) 0.2469(9) 0.080 Uiso 1 calc R . 
H44B H 0.3964(7) 0.0314(9) 0.2162(9) 0.080 Uiso 1 calc R . 
C45 C 0.4653(10) 0.1258(14) 0.3684(11) 0.093(4) Uani 1 d . . 
C46 C 0.5494(11) 0.0856(16) 0.3820(15) 0.140(7) Uani 1 d . . 
H46A H 0.5136(34) 0.0084(36) 0.3388(84) 0.210 Uiso 1 calc R . 
H46B H 0.5777(94) 0.0965(117) 0.4500(29) 0.210 Uiso 1 calc R . 
H46C H 0.6085(66) 0.1272(91) 0.3655(113) 0.210 Uiso 1 calc R . 
C47 C 0.3682(13) 0.0535(21) 0.3873(15) 0.159(9) Uani 1 d . . 
H47A H 0.3337(89) -0.0220(30) 0.3402(85) 0.239 Uiso 1 calc R . 
H47B H 0.3165(71) 0.0781(95) 0.3800(134) 0.239 Uiso 1 calc R . 
H47C H 0.3931(25) 0.0588(119) 0.4538(47) 0.239 Uiso 1 calc R . 
C48 C 0.5213(18) 0.2468(21) 0.4355(13) 0.200(12) Uani 1 d . . 
H48A H 0.5713(133) 0.2893(23) 0.4114(92) 0.300 Uiso 1 calc R . 
H48B H 0.5609(148) 0.2601(35) 0.5019(35) 0.300 Uiso 1 calc R . 
H48C H 0.4675(23) 0.2682(48) 0.4361(130) 0.300 Uiso 1 calc R . 
C49 C 0.2058(7) 0.2115(10) 0.4509(8) 0.067(3) Uani 1 d . . 
H49 H 0.1567(7) 0.1372(10) 0.4086(8) 0.080 Uiso 1 calc R . 
C50 C 0.3169(8) 0.3878(10) 0.5034(10) 0.083(4) Uani 1 d . . 
H50 H 0.3572(8) 0.4564(10) 0.5032(10) 0.099 Uiso 1 calc R . 
C51 C 0.3114(8) 0.3650(10) 0.5837(9) 0.084(4) Uani 1 d . . 
H51 H 0.3496(8) 0.4162(10) 0.6501(9) 0.101 Uiso 1 calc R . 

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 
Sr 0.0343(4) 0.0324(4) 0.0479(5) 0.0204(4) 0.0130(3) 0.0157(3) 
O1 0.039(3) 0.039(4) 0.078(5) 0.031(3) 0.023(3) 0.023(3) 
O2 0.031(2) 0.031(3) 0.068(4) 0.030(3) 0.019(2) 0.014(2) 
O3 0.075(4) 0.049(4) 0.090(6) 0.032(4) 0.042(4) 0.044(3) 
O4 0.063(3) 0.054(4) 0.058(4) 0.036(4) 0.032(3) 0.037(3) 
O5 0.045(3) 0.039(4) 0.049(4) 0.020(3) 0.014(3) 0.016(3) 
O6 0.043(3) 0.065(5) 0.093(6) 0.043(4) 0.012(3) 0.027(3) 
N1 0.036(3) 0.036(4) 0.060(5) 0.025(4) 0.023(3) 0.019(3) 
N2 0.049(4) 0.044(5) 0.071(6) 0.036(4) 0.027(4) 0.021(3) 
N3 0.069(5) 0.053(5) 0.064(6) 0.037(5) 0.032(4) 0.035(4) 
N4 0.068(5) 0.056(5) 0.067(6) 0.036(5) 0.038(4) 0.036(4) 
N5 0.052(4) 0.043(5) 0.046(5) 0.020(4) 0.006(3) 0.017(3) 
N6 0.045(4) 0.059(6) 0.066(6) 0.023(5) 0.009(4) 0.013(4) 
N7 0.058(5) 0.095(8) 0.034(5) 0.025(5) 0.010(4) 0.023(5) 
N8 0.066(5) 0.089(7) 0.037(5) 0.033(6) 0.020(4) 0.026(5) 
C1 0.042(4) 0.029(5) 0.060(6) 0.026(4) 0.017(4) 0.019(4) 
C2 0.039(4) 0.023(4) 0.041(5) 0.017(4) 0.016(3) 0.016(3) 
C3 0.030(4) 0.023(4) 0.046(5) 0.018(4) 0.009(3) 0.013(3) 
C4 0.043(4) 0.046(5) 0.043(6) 0.025(5) 0.016(4) 0.022(4) 
C5 0.066(5) 0.045(6) 0.078(8) 0.040(6) 0.035(5) 0.028(5) 
C6 0.034(4) 0.051(6) 0.059(6) 0.026(5) 0.021(4) 0.025(4) 
C7 0.053(5) 0.067(7) 0.101(9) 0.048(7) 0.045(5) 0.030(5) 
C8 0.056(6) 0.102(10) 0.138(12) 0.072(9) 0.062(7) 0.053(6) 
C9 0.064(6) 0.109(11) 0.101(10) 0.039(8) 0.041(6) 0.065(7) 
C10 0.059(6) 0.070(8) 0.130(11) 0.043(8) 0.044(6) 0.051(6) 
C11 0.044(5) 0.055(7) 0.112(9) 0.043(7) 0.033(5) 0.029(5) 
C12 0.053(5) 0.041(6) 0.123(10) 0.020(6) 0.036(6) 0.026(4) 
C13 0.061(5) 0.043(6) 0.083(8) 0.020(6) 0.024(5) 0.038(5) 
C14 0.066(7) 0.087(10) 0.288(24) 0.084(13) 0.086(11) 0.045(7) 
C15 0.098(9) 0.085(10) 0.288(24) 0.083(13) 0.096(12) 0.074(8) 
C16 0.262(23) 0.229(25) 0.114(16) 0.065(17) 0.021(15) 0.194(21) 
C17 0.045(5) 0.035(5) 0.082(8) 0.016(5) 0.023(5) 0.019(4) 
C18 0.051(5) 0.039(5) 0.044(6) 0.015(5) 0.018(4) 0.022(4) 
C19 0.051(5) 0.048(6) 0.036(5) 0.020(5) 0.017(4) 0.023(4) 
C20 0.054(5) 0.054(6) 0.064(7) 0.026(6) 0.019(5) 0.026(5) 
C21 0.073(6) 0.090(9) 0.114(11) 0.058(8) 0.057(7) 0.051(6) 
C22 0.099(7) 0.066(7) 0.061(7) 0.049(6) 0.048(6) 0.055(6) 
C23 0.099(8) 0.103(11) 0.135(13) 0.091(10) 0.061(8) 0.066(8) 
C24 0.137(12) 0.151(17) 0.198(19) 0.132(16) 0.094(13) 0.115(13) 
C25 0.204(19) 0.151(19) 0.204(22) 0.132(18) 0.126(17) 0.145(17) 
C26 0.192(16) 0.070(10) 0.107(12) 0.058(9) 0.080(11) 0.077(10) 
C27 0.126(9) 0.058(8) 0.077(9) 0.036(7) 0.053(7) 0.059(7) 
C28 0.071(7) 0.063(8) 0.211(17) 0.047(10) 0.081(9) 0.042(6) 
C29 0.085(7) 0.055(7) 0.091(9) 0.016(7) 0.037(6) 0.042(6) 
C30 0.109(10) 0.091(12) 0.190(18) 0.027(12) 0.065(11) 0.069(9) 
C31 0.240(22) 0.067(12) 0.336(38) 0.051(17) 0.209(26) 0.067(13) 
C32 0.460(47) 0.309(46) 0.087(17) -0.053(22) -0.053(23) 0.277(41) 
C33 0.042(5) 0.063(7) 0.047(6) 0.017(5) 0.005(4) 0.021(5) 
C34 0.037(4) 0.049(6) 0.046(6) 0.018(5) 0.011(4) 0.021(4) 
C35 0.043(4) 0.030(5) 0.031(5) 0.012(4) 0.004(4) 0.006(4) 
C38 0.061(6) 0.035(6) 0.053(7) 0.012(5) -0.005(5) 0.015(4) 
C36 0.048(5) 0.047(6) 0.052(6) 0.022(5) 0.010(4) 0.017(4) 
C37 0.046(5) 0.104(11) 0.116(11) 0.054(9) 0.029(6) 0.026(6) 
C39 0.087(7) 0.048(7) 0.113(11) 0.044(7) 0.032(7) 0.038(6) 
C40 0.114(10) 0.070(9) 0.120(13) 0.031(9) 0.030(8) 0.053(8) 
C41 0.123(11) 0.057(8) 0.088(10) 0.027(8) 0.006(8) 0.048(8) 
C42 0.098(9) 0.041(7) 0.112(12) 0.037(8) -0.007(8) 0.014(6) 
C43 0.080(7) 0.054(7) 0.095(10) 0.035(7) 0.007(6) 0.024(6) 
C44 0.055(5) 0.055(7) 0.094(9) 0.037(6) 0.022(5) 0.031(5) 
C45 0.081(7) 0.135(13) 0.093(11) 0.068(11) 0.023(7) 0.072(8) 
C46 0.103(9) 0.201(19) 0.200(19) 0.142(17) 0.057(11) 0.112(12) 
C47 0.117(11) 0.303(29) 0.154(17) 0.154(20) 0.078(12) 0.138(16) 
C48 0.244(22) 0.218(26) 0.066(12) -0.002(14) -0.048(13) 0.151(20) 
C49 0.048(5) 0.077(8) 0.053(7) 0.009(6) 0.011(5) 0.029(5) 
C50 0.077(7) 0.064(8) 0.069(9) 0.031(7) 0.014(6) 0.011(6) 
C51 0.073(7) 0.067(8) 0.040(7) 0.007(6) -0.007(5) 0.000(6) 

_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 
Sr O4 2.514(6) . ? 
Sr O3 2.534(6) . ? 
Sr O6 2.538(5) . ? 
Sr O5 2.579(6) . ? 
Sr O1 2.645(6) 2 ? 
Sr O2 2.646(5) . ? 
Sr O1 2.681(6) . ? 
Sr O2 2.699(6) 2 ? 
Sr C3 3.394(7) . ? 
Sr C19 3.415(9) . ? 
Sr Sr 3.557(3) 2 ? 
O1 C1 1.273(9) . ? 
O1 Sr 2.645(6) 2 ? 
O2 C3 1.279(9) . ? 
O2 Sr 2.699(6) 2 ? 
O3 C17 1.266(11) . ? 
O4 C19 1.277(10) . ? 
O5 C35 1.282(9) . ? 
O6 C33 1.253(10) . ? 
N1 C3 1.362(9) . ? 
N1 N2 1.399(9) . ? 
N1 C6 1.421(10) . ? 
N2 C4 1.326(10) . ? 
N3 C19 1.388(12) . ? 
N3 N4 1.389(10) . ? 
N3 C22 1.429(12) . ? 
N4 C20 1.314(13) . ? 
N5 C35 1.383(11) . ? 
N5 N6 1.407(10) . ? 
N5 C38 1.419(13) . ? 
N6 C36 1.308(13) . ? 
N7 C49 1.340(13) . ? 
N7 C51 1.38(2) . ? 
N8 C49 1.273(14) . ? 
N8 C50 1.381(15) . ? 
C1 C2 1.413(10) . ? 
C1 C12 1.549(12) . ? 
C2 C3 1.449(10) . ? 
C2 C4 1.455(11) . ? 
C4 C5 1.484(12) . ? 
C6 C7 1.387(12) . ? 
C6 C11 1.387(13) . ? 
C7 C8 1.357(14) . ? 
C8 C9 1.38(2) . ? 
C9 C10 1.39(2) . ? 
C10 C11 1.415(13) . ? 
C12 C13 1.483(12) . ? 
C13 C15 1.520(15) . ? 
C13 C14 1.53(2) . ? 
C13 C16 1.57(2) . ? 
C17 C18 1.459(13) . ? 
C17 C28 1.520(14) . ? 
C18 C19 1.398(12) . ? 
C18 C20 1.434(13) . ? 
C20 C21 1.508(13) . ? 
C22 C23 1.382(14) . ? 
C22 C27 1.39(2) . ? 
C23 C24 1.40(2) . ? 
C24 C25 1.40(3) . ? 
C25 C26 1.39(2) . ? 
C26 C27 1.40(2) . ? 
C28 C29 1.43(2) . ? 
C29 C31 1.45(2) . ? 
C29 C30 1.48(2) . ? 
C29 C32 1.64(3) . ? 
C33 C34 1.435(13) . ? 
C33 C44 1.517(12) . ? 
C34 C35 1.439(12) . ? 
C34 C36 1.456(12) . ? 
C38 C39 1.355(15) . ? 
C38 C43 1.42(2) . ? 
C36 C37 1.506(13) . ? 
C39 C40 1.41(2) . ? 
C40 C41 1.38(2) . ? 
C41 C42 1.33(2) . ? 
C42 C43 1.40(2) . ? 
C44 C45 1.54(2) . ? 
C45 C48 1.50(3) . ? 
C45 C47 1.52(2) . ? 
C45 C46 1.57(2) . ? 
C50 C51 1.36(2) . ? 

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 
O4 Sr O3 68.9(2) . . ? 
O4 Sr O6 76.5(2) . . ? 
O3 Sr O6 119.8(2) . . ? 
O4 Sr O5 107.0(2) . . ? 
O3 Sr O5 76.8(2) . . ? 
O6 Sr O5 68.1(2) . . ? 
O4 Sr O1 144.7(2) . 2 ? 
O3 Sr O1 83.5(2) . 2 ? 
O6 Sr O1 138.2(2) . 2 ? 
O5 Sr O1 86.8(2) . 2 ? 
O4 Sr O2 88.0(2) . . ? 
O3 Sr O2 81.7(2) . . ? 
O6 Sr O2 145.0(2) . . ? 
O5 Sr O2 146.9(2) . . ? 
O1 Sr O2 65.8(2) 2 . ? 
O4 Sr O1 91.4(2) . . ? 
O3 Sr O1 139.7(2) . . ? 
O6 Sr O1 86.7(2) . . ? 
O5 Sr O1 143.5(2) . . ? 
O1 Sr O1 96.2(2) 2 . ? 
O2 Sr O1 62.2(2) . . ? 
O4 Sr O2 149.0(2) . 2 ? 
O3 Sr O2 142.0(2) . 2 ? 
O6 Sr O2 82.6(2) . 2 ? 
O5 Sr O2 85.5(2) . 2 ? 
O1 Sr O2 61.9(2) 2 2 ? 
O2 Sr O2 96.58(14) . 2 ? 
O1 Sr O2 64.6(2) . 2 ? 
O4 Sr C3 71.2(2) . . ? 
O3 Sr C3 85.8(2) . . ? 
O6 Sr C3 127.1(2) . . ? 
O5 Sr C3 161.7(2) . . ? 
O1 Sr C3 85.6(2) 2 . ? 
O2 Sr C3 19.9(2) . . ? 
O1 Sr C3 54.1(2) . . ? 
O2 Sr C3 105.3(2) 2 . ? 
O4 Sr C19 17.8(2) . . ? 
O3 Sr C19 55.0(2) . . ? 
O6 Sr C19 93.7(2) . . ? 
O5 Sr C19 110.3(2) . . ? 
O1 Sr C19 127.0(2) 2 . ? 
O2 Sr C19 75.9(2) . . ? 
O1 Sr C19 96.9(2) . . ? 
O2 Sr C19 161.2(2) 2 . ? 
C3 Sr C19 62.4(2) . . ? 
O4 Sr Sr 128.67(15) . 2 ? 
O3 Sr Sr 119.4(2) . 2 ? 
O6 Sr Sr 120.7(2) . 2 ? 
O5 Sr Sr 124.32(15) . 2 ? 
O1 Sr Sr 48.54(13) 2 2 ? 
O2 Sr Sr 48.94(13) . 2 ? 
O1 Sr Sr 47.68(13) . 2 ? 
O2 Sr Sr 47.64(10) 2 2 ? 
C3 Sr Sr 60.1(2) . 2 ? 
C19 Sr Sr 122.49(15) . 2 ? 
C1 O1 Sr 120.5(5) . 2 ? 
C1 O1 Sr 122.1(6) . . ? 
Sr O1 Sr 83.8(2) 2 . ? 
C3 O2 Sr 115.2(4) . . ? 
C3 O2 Sr 117.5(5) . 2 ? 
Sr O2 Sr 83.42(14) . 2 ? 
C17 O3 Sr 135.5(6) . . ? 
C19 O4 Sr 125.3(5) . . ? 
C35 O5 Sr 121.5(5) . . ? 
C33 O6 Sr 134.9(6) . . ? 
C3 N1 N2 113.1(6) . . ? 
C3 N1 C6 129.4(7) . . ? 
N2 N1 C6 117.5(6) . . ? 
C4 N2 N1 105.5(6) . . ? 
C19 N3 N4 112.7(7) . . ? 
C19 N3 C22 127.1(8) . . ? 
N4 N3 C22 119.8(8) . . ? 
C20 N4 N3 105.1(8) . . ? 
C35 N5 N6 111.6(7) . . ? 
C35 N5 C38 127.8(8) . . ? 
N6 N5 C38 120.6(8) . . ? 
C36 N6 N5 106.2(7) . . ? 
C49 N7 C51 105.6(10) . . ? 
C49 N8 C50 109.8(9) . . ? 
O1 C1 C2 121.7(7) . . ? 
O1 C1 C12 116.2(7) . . ? 
C2 C1 C12 121.8(7) . . ? 
C1 C2 C3 121.0(7) . . ? 
C1 C2 C4 135.0(7) . . ? 
C3 C2 C4 104.0(6) . . ? 
O2 C3 N1 125.6(6) . . ? 
O2 C3 C2 128.8(7) . . ? 
N1 C3 C2 105.6(6) . . ? 
O2 C3 Sr 44.9(3) . . ? 
N1 C3 Sr 141.7(5) . . ? 
C2 C3 Sr 96.3(4) . . ? 
N2 C4 C2 111.7(7) . . ? 
N2 C4 C5 118.0(7) . . ? 
C2 C4 C5 130.3(7) . . ? 
C7 C6 C11 119.1(8) . . ? 
C7 C6 N1 120.7(9) . . ? 
C11 C6 N1 120.1(7) . . ? 
C8 C7 C6 122.1(11) . . ? 
C7 C8 C9 120.0(9) . . ? 
C8 C9 C10 119.5(9) . . ? 
C9 C10 C11 120.2(10) . . ? 
C6 C11 C10 118.9(9) . . ? 
C13 C12 C1 117.3(8) . . ? 
C12 C13 C15 110.8(9) . . ? 
C12 C13 C14 114.2(10) . . ? 
C15 C13 C14 110.5(9) . . ? 
C12 C13 C16 105.4(10) . . ? 
C15 C13 C16 106.7(12) . . ? 
C14 C13 C16 108.8(14) . . ? 
O3 C17 C18 120.4(8) . . ? 
O3 C17 C28 116.4(9) . . ? 
C18 C17 C28 123.2(9) . . ? 
C19 C18 C20 106.5(8) . . ? 
C19 C18 C17 122.5(8) . . ? 
C20 C18 C17 131.0(8) . . ? 
O4 C19 N3 122.9(8) . . ? 
O4 C19 C18 132.8(9) . . ? 
N3 C19 C18 104.2(7) . . ? 
O4 C19 Sr 36.9(4) . . ? 
N3 C19 Sr 152.1(6) . . ? 
C18 C19 Sr 99.8(6) . . ? 
N4 C20 C18 111.4(8) . . ? 
N4 C20 C21 115.5(9) . . ? 
C18 C20 C21 133.1(9) . . ? 
C23 C22 C27 121.0(10) . . ? 
C23 C22 N3 119.3(10) . . ? 
C27 C22 N3 119.7(9) . . ? 
C22 C23 C24 117.7(14) . . ? 
C25 C24 C23 122.5(14) . . ? 
C26 C25 C24 118.7(13) . . ? 
C25 C26 C27 119.7(14) . . ? 
C22 C27 C26 120.4(13) . . ? 
C29 C28 C17 121.3(9) . . ? 
C28 C29 C31 124.9(12) . . ? 
C28 C29 C30 113.3(10) . . ? 
C31 C29 C30 115.3(13) . . ? 
C28 C29 C32 97.7(16) . . ? 
C31 C29 C32 94.6(19) . . ? 
C30 C29 C32 103.9(17) . . ? 
O6 C33 C34 121.1(8) . . ? 
O6 C33 C44 116.3(9) . . ? 
C34 C33 C44 122.5(8) . . ? 
C33 C34 C35 123.2(7) . . ? 
C33 C34 C36 132.5(8) . . ? 
C35 C34 C36 104.1(8) . . ? 
O5 C35 N5 125.0(8) . . ? 
O5 C35 C34 129.2(8) . . ? 
N5 C35 C34 105.8(7) . . ? 
C39 C38 N5 122.9(9) . . ? 
C39 C38 C43 119.5(10) . . ? 
N5 C38 C43 117.6(10) . . ? 
N6 C36 C34 112.2(8) . . ? 
N6 C36 C37 116.2(9) . . ? 
C34 C36 C37 131.4(10) . . ? 
C38 C39 C40 119.2(11) . . ? 
C41 C40 C39 121.1(14) . . ? 
C42 C41 C40 119.7(13) . . ? 
C41 C42 C43 121.6(12) . . ? 
C42 C43 C38 118.8(13) . . ? 
C33 C44 C45 114.0(9) . . ? 
C48 C45 C47 113.3(16) . . ? 
C48 C45 C44 109.4(13) . . ? 
C47 C45 C44 110.3(11) . . ? 
C48 C45 C46 109.6(13) . . ? 
C47 C45 C46 108.8(13) . . ? 
C44 C45 C46 105.0(12) . . ? 
N8 C49 N7 111.1(10) . . ? 
C51 C50 N8 104.8(10) . . ? 
C50 C51 N7 108.7(10) . . ? 

_refine_diff_density_max    2.214 
_refine_diff_density_min   -0.865 
_refine_diff_density_rms    0.097 

data_compound_13 
_database_code_CSD                  177245

_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C38 H53 N4 O8 Sr' 
_chemical_formula_weight          781.46 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Sr'  'Sr'  -1.5307   3.2498 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_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                    10.412(3) 
_cell_length_b                    12.660(3) 
_cell_length_c                    17.005(5) 
_cell_angle_alpha                 69.43(3) 
_cell_angle_beta                  80.05(3) 
_cell_angle_gamma                 74.83(3) 
_cell_volume                      2017.4(10) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     825
_cell_measurement_theta_min       5 
_cell_measurement_theta_max       25 

_exptl_crystal_description        plate 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.5 
_exptl_crystal_size_mid           0.4 
_exptl_crystal_size_min           0.1
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.286 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              822 
_exptl_absorpt_coefficient_mu     1.389 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(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        IPDS(Stoe)
_diffrn_measurement_method        'imaging plate' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             11488 
_diffrn_reflns_av_R_equivalents   0.0758 
_diffrn_reflns_av_sigmaI/netI     0.2535 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.61 
_diffrn_reflns_theta_max          28.01 
_reflns_number_total              8093 
_reflns_number_observed           2867 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 3135 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.0000P] 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     riding 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0014(6) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          4958 
_refine_ls_number_parameters      477 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1737 
_refine_ls_R_factor_obs           0.0502 
_refine_ls_wR_factor_all          0.1181 
_refine_ls_wR_factor_obs          0.0847 
_refine_ls_goodness_of_fit_all    0.809 
_refine_ls_goodness_of_fit_obs    1.011 
_refine_ls_restrained_S_all       0.807 
_refine_ls_restrained_S_obs       1.011 
_refine_ls_shift/esd_max          -0.012 
_refine_ls_shift/esd_mean         0.001 

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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Sr Sr 0.16986(7) 0.22883(5) 0.27466(3) 0.0360(2) Uani 1 d . . 
O1 O 0.2868(4) 0.3197(3) 0.3424(2) 0.0544(12) Uani 1 d . . 
O2 O 0.3912(4) 0.1034(3) 0.3109(2) 0.0484(12) Uani 1 d . . 
O3 O 0.2745(4) 0.2130(3) 0.1349(2) 0.0481(11) Uani 1 d . . 
O4 O 0.1415(4) 0.4260(3) 0.1675(2) 0.0472(12) Uani 1 d . . 
O5 O 0.1500(5) 0.1043(4) 0.4421(2) 0.0553(13) Uani 1 d . . 
H05 H 0.2096(62) 0.0708(53) 0.4843(32) 0.066 Uiso 1 d . . 
O6 O -0.0316(4) 0.3051(4) 0.3778(2) 0.0554(13) Uani 1 d . . 
O7 O -0.0565(5) 0.2627(4) 0.2090(3) 0.0610(14) Uani 1 d . . 
H07 H -0.0606(67) 0.2994(58) 0.1562(35) 0.073 Uiso 1 d . . 
O8 O 0.0820(5) 0.0394(4) 0.2831(2) 0.0687(15) Uani 1 d . . 
N1 N 0.5841(5) 0.0138(4) 0.3810(2) 0.0361(13) Uani 1 d . . 
N2 N 0.6569(5) 0.0325(4) 0.4365(2) 0.0377(12) Uani 1 d . . 
N3 N 0.1144(5) 0.5691(4) 0.0366(3) 0.0382(13) Uani 1 d . . 
N4 N 0.1444(5) 0.5802(5) -0.0493(2) 0.0458(14) Uani 1 d . . 
C3 C 0.4743(6) 0.1021(5) 0.3568(3) 0.039(2) Uani 1 d . . 
C1 C 0.3908(6) 0.2963(5) 0.3785(3) 0.037(2) Uani 1 d . . 
C2 C 0.4809(6) 0.1883(5) 0.3935(3) 0.0349(15) Uani 1 d . . 
C6 C 0.6311(6) -0.0863(5) 0.3566(3) 0.0354(15) Uani 1 d . . 
C4 C 0.5940(6) 0.1356(5) 0.4413(3) 0.0322(14) Uani 1 d . . 
C5 C 0.6502(6) 0.1806(5) 0.4971(3) 0.054(2) Uani 1 d . . 
H5A H 0.5792(9) 0.2073(31) 0.5344(17) 0.081 Uiso 1 calc R . 
H5B H 0.6913(35) 0.2433(23) 0.4625(4) 0.081 Uiso 1 calc R . 
H5C H 0.7157(29) 0.1195(11) 0.5296(19) 0.081 Uiso 1 calc R . 
C8 C 0.6323(8) -0.1910(6) 0.2613(4) 0.068(2) Uani 1 d . . 
C7 C 0.5813(7) -0.0923(5) 0.2869(3) 0.056(2) Uani 1 d . . 
H7 H 0.5159(7) -0.0322(5) 0.2581(3) 0.067 Uiso 1 calc R . 
C9 C 0.7279(8) -0.2800(6) 0.3045(4) 0.069(2) Uani 1 d . . 
H9 H 0.7620(8) -0.3444(6) 0.2869(4) 0.082 Uiso 1 calc R . 
C10 C 0.7733(7) -0.2741(6) 0.3740(4) 0.067(2) Uani 1 d . . 
H10 H 0.8366(7) -0.3353(6) 0.4040(4) 0.080 Uiso 1 calc R . 
C11 C 0.7247(7) -0.1770(6) 0.3993(4) 0.051(2) Uani 1 d . . 
H11 H 0.7563(7) -0.1735(6) 0.4461(4) 0.061 Uiso 1 calc R . 
C12 C 0.4164(6) 0.3903(5) 0.4074(4) 0.051(2) Uani 1 d . . 
H12A H 0.3901(6) 0.3711(5) 0.4675(4) 0.061 Uiso 1 calc R . 
H12B H 0.5121(6) 0.3851(5) 0.4000(4) 0.061 Uiso 1 calc R . 
C13 C 0.3496(7) 0.5154(5) 0.3660(4) 0.050(2) Uani 1 d . . 
C14 C 0.3794(9) 0.5548(7) 0.2720(4) 0.096(3) Uani 1 d . . 
H14A H 0.3646(58) 0.4994(27) 0.2497(6) 0.143 Uiso 1 calc R . 
H14B H 0.4708(18) 0.5617(48) 0.2582(4) 0.143 Uiso 1 calc R . 
H14C H 0.3217(40) 0.6285(25) 0.2479(5) 0.143 Uiso 1 calc R . 
C15 C 0.1986(8) 0.5364(7) 0.3849(5) 0.093(3) Uani 1 d . . 
H15A H 0.1627(9) 0.4989(36) 0.3561(25) 0.139 Uiso 1 calc R . 
H15B H 0.1610(9) 0.6180(8) 0.3658(26) 0.139 Uiso 1 calc R . 
H15C H 0.1767(8) 0.5056(35) 0.4445(6) 0.139 Uiso 1 calc R . 
C16 C 0.3997(8) 0.5902(6) 0.4040(5) 0.083(3) Uani 1 d . . 
H16A H 0.4928(14) 0.5881(33) 0.3862(25) 0.125 Uiso 1 calc R . 
H16B H 0.3877(45) 0.5605(26) 0.4644(5) 0.125 Uiso 1 calc R . 
H16C H 0.3498(33) 0.6686(11) 0.3849(25) 0.125 Uiso 1 calc R . 
C17 C 0.2925(6) 0.2752(6) 0.0599(4) 0.038(2) Uani 1 d . . 
C18 C 0.2266(6) 0.3952(5) 0.0323(3) 0.039(2) Uani 1 d . . 
C19 C 0.1599(6) 0.4585(5) 0.0877(3) 0.0327(15) Uani 1 d . . 
C20 C 0.2111(6) 0.4769(6) -0.0507(3) 0.043(2) Uani 1 d . . 
C21 C 0.2520(7) 0.4622(6) -0.1364(3) 0.074(2) Uani 1 d . . 
H21A H 0.2190(44) 0.3994(30) -0.1388(12) 0.111 Uiso 1 calc R . 
H21B H 0.3477(8) 0.4458(45) -0.1460(14) 0.111 Uiso 1 calc R . 
H21C H 0.2153(45) 0.5321(17) -0.1790(4) 0.111 Uiso 1 calc R . 
C22 C 0.0524(6) 0.6712(5) 0.0582(3) 0.036(2) Uani 1 d . . 
C23 C 0.0644(7) 0.6748(6) 0.1377(4) 0.050(2) Uani 1 d . . 
H23 H 0.1131(7) 0.6117(6) 0.1765(4) 0.060 Uiso 1 calc R . 
C24 C 0.0018(8) 0.7751(7) 0.1574(4) 0.066(2) Uani 1 d . . 
H24 H 0.0088(8) 0.7783(7) 0.2103(4) 0.080 Uiso 1 calc R . 
C25 C -0.0693(8) 0.8684(6) 0.1014(4) 0.070(2) Uani 1 d . . 
H25 H -0.1096(8) 0.9349(6) 0.1155(4) 0.084 Uiso 1 calc R . 
C26 C -0.0808(7) 0.8634(6) 0.0245(4) 0.063(2) Uani 1 d . . 
H26 H -0.1295(7) 0.9270(6) -0.0140(4) 0.076 Uiso 1 calc R . 
C27 C -0.0211(7) 0.7651(6) 0.0028(4) 0.051(2) Uani 1 d . . 
H27 H -0.0310(7) 0.7628(6) -0.0499(4) 0.061 Uiso 1 calc R . 
C28 C 0.3930(6) 0.2218(5) 0.0014(3) 0.052(2) Uani 1 d . . 
H28A H 0.3724(6) 0.2661(5) -0.0561(3) 0.063 Uiso 1 calc R . 
H28B H 0.3813(6) 0.1443(5) 0.0123(3) 0.063 Uiso 1 calc R . 
C29 C 0.5421(8) 0.2144(7) 0.0075(4) 0.068(2) Uani 1 d . . 
C30 C 0.6273(9) 0.1664(8) -0.0612(5) 0.107(3) Uani 1 d . . 
H30A H 0.5989(44) 0.2153(32) -0.1156(6) 0.160 Uiso 1 calc R . 
H30B H 0.6164(48) 0.0896(23) -0.0511(23) 0.160 Uiso 1 calc R . 
H30C H 0.7197(13) 0.1644(51) -0.0597(26) 0.160 Uiso 1 calc R . 
C31 C 0.5607(8) 0.3434(8) -0.0157(5) 0.103(3) Uani 1 d . . 
H31A H 0.5091(39) 0.3771(17) 0.0255(19) 0.155 Uiso 1 calc R . 
H31B H 0.5308(48) 0.3883(14) -0.0704(15) 0.155 Uiso 1 calc R . 
H31C H 0.6534(10) 0.3423(9) -0.0162(31) 0.155 Uiso 1 calc R . 
C32 C 0.5844(9) 0.1406(9) 0.0927(5) 0.135(4) Uani 1 d . . 
H32A H 0.6792(16) 0.1298(54) 0.0924(14) 0.203 Uiso 1 calc R . 
H32B H 0.5618(68) 0.0668(26) 0.1070(20) 0.203 Uiso 1 calc R . 
H32C H 0.5393(60) 0.1775(34) 0.1336(9) 0.203 Uiso 1 calc R . 
C33 C 0.0301(6) 0.1336(5) 0.4902(4) 0.051(2) Uani 1 d . . 
H33A H 0.0444(6) 0.1021(5) 0.5496(4) 0.061 Uiso 1 calc R . 
H33B H -0.0376(6) 0.1002(5) 0.4810(4) 0.061 Uiso 1 calc R . 
C34 C -0.0173(6) 0.2622(5) 0.4660(3) 0.048(2) Uani 1 d . . 
H34A H -0.1023(6) 0.2820(5) 0.4971(3) 0.057 Uiso 1 calc R . 
H34B H 0.0469(6) 0.2959(5) 0.4787(3) 0.057 Uiso 1 calc R . 
C35 C -0.0991(8) 0.4238(6) 0.3492(4) 0.071(2) Uani 1 d . . 
H35A H -0.1912(10) 0.4313(7) 0.3710(21) 0.107 Uiso 1 calc R . 
H35B H -0.0933(37) 0.4513(12) 0.2887(4) 0.107 Uiso 1 calc R . 
H35C H -0.0581(24) 0.4686(7) 0.3687(21) 0.107 Uiso 1 calc R . 
C36 C -0.1257(8) 0.1727(8) 0.2427(5) 0.083(2) Uani 1 d . . 
H36A H -0.2015(8) 0.1896(8) 0.2108(5) 0.099 Uiso 1 calc R . 
H36B H -0.1591(8) 0.1661(8) 0.3007(5) 0.099 Uiso 1 calc R . 
C37 C -0.0344(8) 0.0614(7) 0.2389(4) 0.081(3) Uani 1 d . . 
H37A H -0.0808(8) -0.0014(7) 0.2647(4) 0.097 Uiso 1 calc R . 
H37B H -0.0068(8) 0.0657(7) 0.1806(4) 0.097 Uiso 1 calc R . 
C38 C 0.1806(10) -0.0572(7) 0.2773(5) 0.116(4) Uani 1 d . . 
H38A H 0.2503(31) -0.0694(32) 0.3120(31) 0.174 Uiso 1 calc R . 
H38B H 0.2172(42) -0.0444(21) 0.2198(9) 0.174 Uiso 1 calc R . 
H38C H 0.1422(16) -0.1240(11) 0.2963(34) 0.174 Uiso 1 calc R . 

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 
Sr 0.0391(4) 0.0283(3) 0.0441(3) -0.0138(2) -0.0170(3) -0.0017(3) 
O1 0.058(3) 0.031(3) 0.083(3) -0.028(2) -0.043(2) 0.013(3) 
O2 0.046(3) 0.041(3) 0.067(2) -0.028(2) -0.036(2) 0.011(2) 
O3 0.055(3) 0.034(3) 0.051(2) -0.014(2) -0.006(2) -0.002(3) 
O4 0.064(3) 0.034(3) 0.044(2) -0.016(2) -0.009(2) -0.005(3) 
O5 0.056(3) 0.050(3) 0.058(3) -0.020(2) -0.020(2) 0.005(3) 
O6 0.066(3) 0.042(3) 0.056(2) -0.020(2) -0.030(2) 0.013(3) 
O7 0.072(4) 0.055(3) 0.056(2) -0.003(2) -0.028(3) -0.021(3) 
O8 0.099(4) 0.047(3) 0.074(3) -0.019(2) -0.034(3) -0.023(3) 
N1 0.032(3) 0.031(3) 0.045(3) -0.015(2) -0.012(2) 0.004(3) 
N2 0.033(3) 0.036(3) 0.044(2) -0.009(2) -0.015(2) -0.005(3) 
N3 0.034(3) 0.033(3) 0.049(3) -0.013(3) -0.016(2) -0.001(3) 
N4 0.046(4) 0.053(4) 0.037(3) -0.014(2) -0.015(2) -0.002(3) 
C3 0.041(4) 0.035(4) 0.034(3) -0.008(3) -0.001(3) -0.003(4) 
C1 0.043(4) 0.020(4) 0.046(3) -0.011(3) -0.012(3) 0.000(4) 
C2 0.039(4) 0.028(4) 0.043(3) -0.014(3) -0.009(3) -0.008(4) 
C6 0.034(4) 0.028(4) 0.039(3) -0.011(3) 0.005(3) -0.004(4) 
C4 0.026(4) 0.027(4) 0.041(3) -0.006(3) -0.003(3) -0.008(3) 
C5 0.057(5) 0.046(4) 0.068(4) -0.023(3) -0.029(3) -0.004(4) 
C8 0.079(6) 0.049(5) 0.072(4) -0.033(4) -0.021(4) 0.017(5) 
C7 0.078(6) 0.035(4) 0.049(3) -0.016(3) -0.026(4) 0.013(4) 
C9 0.091(7) 0.046(5) 0.070(4) -0.034(4) -0.012(4) 0.007(5) 
C10 0.073(6) 0.042(5) 0.080(4) -0.023(4) -0.025(4) 0.015(5) 
C11 0.052(5) 0.040(4) 0.061(4) -0.022(3) -0.023(3) 0.007(4) 
C12 0.054(5) 0.036(4) 0.074(4) -0.025(3) -0.030(3) -0.003(4) 
C13 0.066(5) 0.032(4) 0.059(4) -0.014(3) -0.017(4) -0.013(4) 
C14 0.129(9) 0.078(6) 0.080(5) -0.006(4) 0.003(5) -0.057(6) 
C15 0.077(7) 0.077(6) 0.146(7) -0.070(6) -0.027(6) 0.006(6) 
C16 0.089(7) 0.042(5) 0.136(6) -0.034(5) -0.049(5) -0.010(5) 
C17 0.029(4) 0.047(5) 0.049(3) -0.027(3) -0.009(3) -0.007(4) 
C18 0.030(4) 0.041(4) 0.047(3) -0.020(3) -0.012(3) 0.002(4) 
C19 0.027(4) 0.034(4) 0.040(3) -0.012(3) -0.007(3) -0.008(3) 
C20 0.037(4) 0.053(5) 0.040(3) -0.020(3) -0.007(3) -0.001(4) 
C21 0.076(6) 0.079(6) 0.048(3) -0.020(4) -0.011(4) 0.016(5) 
C22 0.032(4) 0.035(4) 0.046(3) -0.011(3) -0.010(3) -0.012(4) 
C23 0.052(5) 0.036(4) 0.065(4) -0.015(3) -0.020(3) -0.008(4) 
C24 0.075(6) 0.062(6) 0.072(4) -0.034(4) -0.017(4) -0.008(5) 
C25 0.085(7) 0.039(5) 0.083(5) -0.025(4) -0.017(5) 0.003(5) 
C26 0.069(6) 0.029(4) 0.084(5) -0.013(4) -0.031(4) 0.012(5) 
C27 0.050(5) 0.044(5) 0.058(4) -0.012(3) -0.016(3) -0.006(4) 
C28 0.053(5) 0.035(4) 0.068(4) -0.020(3) -0.001(4) -0.008(4) 
C29 0.050(5) 0.068(6) 0.066(4) -0.009(4) 0.002(4) -0.001(5) 
C30 0.087(8) 0.070(7) 0.132(6) -0.025(5) 0.031(6) 0.000(6) 
C31 0.047(6) 0.123(9) 0.168(7) -0.077(7) -0.001(5) -0.029(6) 
C32 0.070(8) 0.161(12) 0.116(6) 0.023(7) -0.032(5) -0.004(8) 
C33 0.034(4) 0.047(5) 0.067(4) -0.015(4) -0.004(3) -0.007(4) 
C34 0.041(4) 0.047(4) 0.060(4) -0.025(3) -0.008(3) -0.006(4) 
C35 0.076(6) 0.043(5) 0.085(4) -0.018(4) -0.029(4) 0.014(5) 
C36 0.073(7) 0.072(6) 0.096(5) 0.000(5) -0.038(5) -0.023(6) 
C37 0.103(7) 0.069(6) 0.083(5) -0.002(4) -0.047(5) -0.045(6) 
C38 0.160(11) 0.052(6) 0.153(7) -0.050(6) -0.047(7) -0.007(7) 

_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 
Sr O2 2.470(4) . ? 
Sr O3 2.489(4) . ? 
Sr O4 2.499(4) . ? 
Sr O1 2.506(3) . ? 
Sr O7 2.651(4) . ? 
Sr O6 2.695(4) . ? 
Sr O5 2.729(4) . ? 
Sr O8 2.733(4) . ? 
O1 C1 1.254(6) . ? 
O2 C3 1.255(6) . ? 
O3 C17 1.254(6) . ? 
O4 C19 1.267(5) . ? 
O5 C33 1.408(7) . ? 
O6 C34 1.424(6) . ? 
O6 C35 1.428(7) . ? 
O7 C36 1.405(8) . ? 
O8 C38 1.397(8) . ? 
O8 C37 1.450(7) . ? 
N1 C3 1.377(7) . ? 
N1 C6 1.412(7) . ? 
N1 N2 1.420(5) . ? 
N2 C4 1.323(6) . ? 
N3 C19 1.372(7) . ? 
N3 N4 1.404(5) . ? 
N3 C22 1.428(7) . ? 
N4 C20 1.317(7) . ? 
C3 C2 1.455(7) . ? 
C1 C2 1.408(7) . ? 
C1 C12 1.532(7) . ? 
C2 C4 1.425(7) . ? 
C6 C11 1.368(8) . ? 
C6 C7 1.406(6) . ? 
C4 C5 1.520(6) . ? 
C8 C9 1.372(9) . ? 
C8 C7 1.410(8) . ? 
C9 C10 1.378(7) . ? 
C10 C11 1.387(8) . ? 
C12 C13 1.516(8) . ? 
C13 C14 1.500(8) . ? 
C13 C15 1.521(9) . ? 
C13 C16 1.547(8) . ? 
C17 C18 1.437(8) . ? 
C17 C28 1.512(7) . ? 
C18 C19 1.423(7) . ? 
C18 C20 1.433(8) . ? 
C20 C21 1.508(6) . ? 
C22 C27 1.368(8) . ? 
C22 C23 1.396(6) . ? 
C23 C24 1.393(9) . ? 
C24 C25 1.359(9) . ? 
C25 C26 1.358(7) . ? 
C26 C27 1.382(8) . ? 
C28 C29 1.550(9) . ? 
C29 C32 1.489(9) . ? 
C29 C30 1.543(9) . ? 
C29 C31 1.595(11) . ? 
C33 C34 1.497(8) . ? 
C36 C37 1.496(9) . ? 

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 
O2 Sr O3 78.35(12) . . ? 
O2 Sr O4 122.75(14) . . ? 
O3 Sr O4 70.69(12) . . ? 
O2 Sr O1 70.43(12) . . ? 
O3 Sr O1 115.67(14) . . ? 
O4 Sr O1 81.27(12) . . ? 
O2 Sr O7 147.84(13) . . ? 
O3 Sr O7 83.71(14) . . ? 
O4 Sr O7 74.48(14) . . ? 
O1 Sr O7 141.73(14) . . ? 
O2 Sr O6 128.29(11) . . ? 
O3 Sr O6 153.36(12) . . ? 
O4 Sr O6 91.03(13) . . ? 
O1 Sr O6 78.87(13) . . ? 
O7 Sr O6 72.53(12) . . ? 
O2 Sr O5 71.85(14) . . ? 
O3 Sr O5 142.30(13) . . ? 
O4 Sr O5 145.95(11) . . ? 
O1 Sr O5 75.42(13) . . ? 
O7 Sr O5 110.14(15) . . ? 
O6 Sr O5 60.54(13) . . ? 
O2 Sr O8 89.31(14) . . ? 
O3 Sr O8 82.39(13) . . ? 
O4 Sr O8 130.67(12) . . ? 
O1 Sr O8 148.01(12) . . ? 
O7 Sr O8 61.81(15) . . ? 
O6 Sr O8 96.36(14) . . ? 
O5 Sr O8 74.82(12) . . ? 
C1 O1 Sr 139.6(3) . . ? 
C3 O2 Sr 132.6(3) . . ? 
C17 O3 Sr 140.4(4) . . ? 
C19 O4 Sr 131.3(3) . . ? 
C33 O5 Sr 117.5(3) . . ? 
C34 O6 C35 113.2(4) . . ? 
C34 O6 Sr 118.1(3) . . ? 
C35 O6 Sr 117.8(4) . . ? 
C36 O7 Sr 116.0(4) . . ? 
C38 O8 C37 114.7(5) . . ? 
C38 O8 Sr 116.2(5) . . ? 
C37 O8 Sr 116.4(4) . . ? 
C3 N1 C6 128.6(4) . . ? 
C3 N1 N2 112.4(4) . . ? 
C6 N1 N2 119.0(4) . . ? 
C4 N2 N1 103.9(4) . . ? 
C19 N3 N4 112.1(4) . . ? 
C19 N3 C22 129.8(4) . . ? 
N4 N3 C22 117.9(5) . . ? 
C20 N4 N3 105.1(4) . . ? 
O2 C3 N1 124.5(5) . . ? 
O2 C3 C2 129.9(6) . . ? 
N1 C3 C2 105.5(5) . . ? 
O1 C1 C2 122.2(5) . . ? 
O1 C1 C12 117.3(5) . . ? 
C2 C1 C12 120.4(5) . . ? 
C1 C2 C4 133.1(4) . . ? 
C1 C2 C3 123.3(5) . . ? 
C4 C2 C3 103.6(5) . . ? 
C11 C6 C7 119.6(5) . . ? 
C11 C6 N1 121.0(4) . . ? 
C7 C6 N1 119.4(5) . . ? 
N2 C4 C2 114.4(4) . . ? 
N2 C4 C5 116.4(5) . . ? 
C2 C4 C5 129.2(5) . . ? 
C9 C8 C7 120.3(6) . . ? 
C6 C7 C8 118.9(6) . . ? 
C8 C9 C10 120.2(6) . . ? 
C9 C10 C11 120.0(6) . . ? 
C6 C11 C10 121.0(5) . . ? 
C13 C12 C1 119.2(4) . . ? 
C14 C13 C12 112.8(5) . . ? 
C14 C13 C15 107.7(6) . . ? 
C12 C13 C15 111.8(6) . . ? 
C14 C13 C16 109.7(7) . . ? 
C12 C13 C16 107.7(5) . . ? 
C15 C13 C16 107.2(5) . . ? 
O3 C17 C18 121.0(5) . . ? 
O3 C17 C28 117.7(6) . . ? 
C18 C17 C28 121.2(5) . . ? 
C19 C18 C20 104.8(5) . . ? 
C19 C18 C17 124.1(5) . . ? 
C20 C18 C17 131.1(5) . . ? 
O4 C19 N3 124.0(5) . . ? 
O4 C19 C18 130.4(6) . . ? 
N3 C19 C18 105.6(4) . . ? 
N4 C20 C18 112.3(4) . . ? 
N4 C20 C21 116.6(5) . . ? 
C18 C20 C21 131.0(6) . . ? 
C27 C22 C23 119.3(5) . . ? 
C27 C22 N3 121.0(4) . . ? 
C23 C22 N3 119.7(5) . . ? 
C24 C23 C22 118.5(6) . . ? 
C25 C24 C23 121.6(6) . . ? 
C26 C25 C24 119.2(6) . . ? 
C25 C26 C27 120.9(6) . . ? 
C22 C27 C26 120.5(5) . . ? 
C17 C28 C29 116.5(5) . . ? 
C32 C29 C30 110.7(7) . . ? 
C32 C29 C28 111.5(6) . . ? 
C30 C29 C28 108.6(6) . . ? 
C32 C29 C31 112.1(7) . . ? 
C30 C29 C31 106.4(6) . . ? 
C28 C29 C31 107.3(6) . . ? 
O5 C33 C34 110.4(5) . . ? 
O6 C34 C33 107.6(4) . . ? 
O7 C36 C37 109.7(7) . . ? 
O8 C37 C36 109.5(5) . . ? 

_refine_diff_density_max    0.459 
_refine_diff_density_min   -0.628 
_refine_diff_density_rms    0.054