#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:50:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179818 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/14/7011456.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7011456
loop_
_publ_author_name
'Marchetti, Fabio'
'Pettinari, Claudio'
'Pettinari, Riccardo'
'Cingolani, Augusto'
'Drozdov, Andrei'
'Troyanov, Sergei'
_publ_section_title
;
 A new family of ionic dinuclear strontium (imH2)2[Sr2(Q)6] compounds
 (imH = imidazole; QH = 1-phenyl-3-methyl-4-acylpyrazol-5-one)
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2616
_journal_paper_doi               10.1039/b200189f
_journal_year                    2002
_chemical_formula_sum            'C102 H126 N16 O13 Sr2'
_chemical_formula_weight         1959.43
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                106.15(3)
_cell_angle_beta                 102.99(3)
_cell_angle_gamma                114.62(3)
_cell_formula_units_Z            1
_cell_length_a                   14.593(3)
_cell_length_b                   14.646(3)
_cell_length_c                   15.159(3)
_cell_measurement_reflns_used    893
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     2605.0(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       IPDS(Stoe)
_diffrn_measurement_method       'imaging plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_sigmaI/netI    0.2167
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16129
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       needle
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.214
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.967
_refine_ls_goodness_of_fit_obs   1.187
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         6502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_restrained_S_obs      1.187
_refine_ls_R_factor_all          0.2013
_refine_ls_R_factor_obs          0.0816
_refine_ls_shift/esd_max         0.019
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2803
_refine_ls_wR_factor_obs         0.2048
_reflns_number_observed          3949
_reflns_number_total             10967
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b200189f.txt
_cod_data_source_block           compound_10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2605.0(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011456
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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_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'
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) . . ?
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) . ?
