#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001518.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_7001518
loop_
_publ_author_name
'Deacon, Glen B.'
'Junk, Peter C.'
'Moxey, Graeme J.'
'Guino-o, Marites'
'Ruhlandt-Senge, Karin'
_publ_section_title
;
 Metal based synthetic routes to heavy alkaline earth aryloxo complexes
 involving ligands of moderate steric bulk
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              4878
_journal_page_last               4887
_journal_paper_doi               10.1039/b903056e
_journal_year                    2009
_chemical_formula_moiety         'C66 H110 O18 Sr5, 2(C4 H10 O2)'
_chemical_formula_sum            'C74 H130 O22 Sr5'
_chemical_formula_weight         1809.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.279(4)
_cell_length_b                   17.256(4)
_cell_length_c                   28.189(6)
_cell_measurement_temperature    123(2)
_cell_volume                     8610(3)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0992
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            40931
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.143
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.6500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.111
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         9870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0429P)²+58.8058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                5839
_reflns_number_total             9870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903056e.txt
_cod_data_source_block           c:\monoc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7001518
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.14327(3) 0.34234(3) 0.259740(18) 0.02392(14) Uani 1 1 d . . .
O1 O 0.0000 0.3591(4) 0.2500 0.0365(14) Uani 1 2 d S . .
C1 C 0.0000 0.4524(9) 0.2500 0.115(5) Uani 1 2 d S . .
H1 H -0.0267 0.4713 0.2175 0.173 Uiso 0.50 1 calc PR . .
H2 H 0.0522 0.4713 0.2580 0.173 Uiso 0.50 1 calc PR . .
H3 H -0.0255 0.4713 0.2745 0.173 Uiso 0.50 1 calc PR . .
Sr2 Sr 0.0000 0.18238(4) 0.2500 0.0289(2) Uani 1 2 d S . .
O2 O 0.0750(2) 0.2428(2) 0.19881(13) 0.0294(9) Uani 1 1 d . . .
C2 C 0.1051(4) 0.1824(4) 0.1759(2) 0.0471(17) Uani 1 1 d . . .
H4 H 0.0923 0.1324 0.1882 0.071 Uiso 1 1 calc R . .
H5 H 0.1601 0.1878 0.1831 0.071 Uiso 1 1 calc R . .
H6 H 0.0838 0.1850 0.1404 0.071 Uiso 1 1 calc R . .
Sr3 Sr 0.02211(3) 0.34119(3) 0.343820(18) 0.02790(15) Uani 1 1 d . . .
O3 O 0.10029(19) 0.2432(2) 0.31308(13) 0.0279(9) Uani 1 1 d . . .
C3 C 0.1339(5) 0.1905(4) 0.3495(3) 0.063(2) Uani 1 1 d . . .
H7 H 0.1155 0.1999 0.3788 0.095 Uiso 1 1 calc R . .
H8 H 0.1889 0.1971 0.3575 0.095 Uiso 1 1 calc R . .
H9 H 0.1209 0.1376 0.3377 0.095 Uiso 1 1 calc R . .
O4 O 0.1369(2) 0.4149(2) 0.33698(14) 0.0373(10) Uani 1 1 d . . .
C4 C 0.1906(3) 0.4576(4) 0.3640(2) 0.0358(15) Uani 1 1 d . . .
O5 O -0.1029(2) 0.4143(2) 0.31980(14) 0.0342(10) Uani 1 1 d . . .
C5 C 0.1986(5) 0.5368(4) 0.3538(3) 0.059(2) Uani 1 1 d . . .
O6 O 0.0000 0.0484(3) 0.2500 0.0491(17) Uani 1 2 d S . .
C6 C 0.2580(7) 0.5801(5) 0.3835(5) 0.100(4) Uani 1 1 d . . .
H10 H 0.2637 0.6333 0.3765 0.120 Uiso 1 1 calc R . .
O7 O 0.2654(2) 0.2611(2) 0.28961(15) 0.0390(10) Uani 1 1 d . . .
C7 C 0.3081(8) 0.5457(9) 0.4227(5) 0.130(6) Uani 1 1 d . . .
O8 O 0.2751(2) 0.4114(2) 0.26443(16) 0.0389(10) Uani 1 1 d . . .
C8 C 0.2991(5) 0.4716(7) 0.4332(3) 0.093(3) Uani 1 1 d . . .
H11 H 0.3333 0.4489 0.4607 0.112 Uiso 1 1 calc R . .
O9 O 0.0400(3) 0.4148(3) 0.42905(16) 0.0585(14) Uani 1 1 d . . .
C9 C 0.2416(4) 0.4264(4) 0.4053(2) 0.0477(18) Uani 1 1 d . . .
O10 O 0.0162(3) 0.2588(3) 0.42374(16) 0.0554(13) Uani 1 1 d . . .
C10 C 0.1460(5) 0.5734(5) 0.3119(4) 0.104(4) Uani 1 1 d . . .
H12 H 0.0943 0.5685 0.3156 0.156 Uiso 1 1 calc R . .
H13 H 0.1498 0.5478 0.2816 0.156 Uiso 1 1 calc R . .
H14 H 0.1588 0.6284 0.3106 0.156 Uiso 1 1 calc R . .
O11 O 0.4616(5) 0.6702(6) 0.5622(3) 0.134(3) Uani 1 1 d . . .
C11 C 0.3736(9) 0.5962(10) 0.4544(5) 0.233(10) Uani 1 1 d . . .
H15 H 0.4219 0.5796 0.4485 0.350 Uiso 1 1 calc R . .
H16 H 0.3752 0.5897 0.4891 0.350 Uiso 1 1 calc R . .
H17 H 0.3648 0.6508 0.4453 0.350 Uiso 1 1 calc R . .
O12 O 0.3794(7) 0.8084(5) 0.5275(3) 0.140(4) Uani 1 1 d . . .
C12 C 0.2352(4) 0.3434(5) 0.4179(3) 0.071(2) Uani 1 1 d . . .
H18 H 0.1875 0.3351 0.4271 0.106 Uiso 1 1 calc R . .
H19 H 0.2775 0.3293 0.4454 0.106 Uiso 1 1 calc R . .
H20 H 0.2362 0.3111 0.3895 0.106 Uiso 1 1 calc R . .
C13 C -0.1335(3) 0.4552(3) 0.3503(2) 0.0332(14) Uani 1 1 d . . .
C14 C -0.1927(4) 0.4246(4) 0.3693(2) 0.0435(16) Uani 1 1 d . . .
C15 C -0.2220(4) 0.4695(5) 0.4010(2) 0.057(2) Uani 1 1 d . . .
H21 H -0.2616 0.4484 0.4134 0.068 Uiso 1 1 calc R . .
C16 C -0.1967(4) 0.5428(5) 0.4155(2) 0.054(2) Uani 1 1 d . . .
C17 C -0.1408(4) 0.5722(4) 0.3964(2) 0.0521(19) Uani 1 1 d . . .
H22 H -0.1228 0.6230 0.4057 0.062 Uiso 1 1 calc R . .
C18 C -0.1092(4) 0.5311(3) 0.3641(2) 0.0383(15) Uani 1 1 d . . .
C19 C -0.2239(4) 0.3446(4) 0.3531(3) 0.067(2) Uani 1 1 d . . .
H23 H -0.2512 0.3247 0.3764 0.101 Uiso 1 1 calc R . .
H24 H -0.1822 0.3095 0.3521 0.101 Uiso 1 1 calc R . .
H25 H -0.2585 0.3480 0.3205 0.101 Uiso 1 1 calc R . .
C20 C -0.2312(5) 0.5900(5) 0.4501(3) 0.086(3) Uani 1 1 d . . .
H26 H -0.2122 0.6433 0.4517 0.129 Uiso 1 1 calc R . .
H27 H -0.2171 0.5669 0.4829 0.129 Uiso 1 1 calc R . .
H28 H -0.2863 0.5902 0.4381 0.129 Uiso 1 1 calc R . .
C21 C -0.0501(4) 0.5665(4) 0.3428(2) 0.0531(19) Uani 1 1 d . . .
H29 H -0.0387 0.6190 0.3560 0.080 Uiso 1 1 calc R . .
H30 H -0.0685 0.5691 0.3071 0.080 Uiso 1 1 calc R . .
H31 H -0.0042 0.5348 0.3515 0.080 Uiso 1 1 calc R . .
C22 C 0.0000 -0.0277(5) 0.2500 0.039(2) Uani 1 2 d S . .
C23 C 0.0386(3) -0.0699(4) 0.2920(2) 0.0405(16) Uani 1 1 d . . .
C24 C 0.0378(3) -0.1505(4) 0.2900(3) 0.0478(18) Uani 1 1 d . . .
H32 H 0.0648 -0.1783 0.3180 0.057 Uiso 1 1 calc R . .
C25 C 0.0000 -0.1920(5) 0.2500 0.044(2) Uani 1 2 d S . .
C26 C 0.0780(4) -0.0268(5) 0.3372(3) 0.066(2) Uani 1 1 d . . .
H33 H 0.1213 0.0014 0.3311 0.099 Uiso 1 1 calc R . .
H34 H 0.0956 -0.0636 0.3641 0.099 Uiso 1 1 calc R . .
H35 H 0.0428 0.0101 0.3461 0.099 Uiso 1 1 calc R . .
C27 C 0.0000 -0.2801(5) 0.2500 0.081(4) Uani 1 2 d S . .
H36 H 0.0418 -0.2991 0.2371 0.121 Uiso 0.50 1 calc PR . .
H37 H -0.0480 -0.2991 0.2293 0.121 Uiso 0.50 1 calc PR . .
H38 H 0.0062 -0.2991 0.2835 0.121 Uiso 0.50 1 calc PR . .
C28 C 0.2635(4) 0.1796(4) 0.2817(3) 0.058(2) Uani 1 1 d . . .
H39 H 0.2779 0.1683 0.2512 0.087 Uiso 1 1 calc R . .
H40 H 0.2123 0.1603 0.2793 0.087 Uiso 1 1 calc R . .
H41 H 0.2989 0.1541 0.3091 0.087 Uiso 1 1 calc R . .
C29 C 0.3375(3) 0.2934(4) 0.2905(3) 0.0470(18) Uani 1 1 d . . .
H42 H 0.3497 0.2846 0.2587 0.056 Uiso 1 1 calc R . .
H43 H 0.3769 0.2682 0.3165 0.056 Uiso 1 1 calc R . .
C30 C 0.3356(3) 0.3779(4) 0.3003(3) 0.0505(18) Uani 1 1 d . . .
H44 H 0.3281 0.3868 0.3335 0.061 Uiso 1 1 calc R . .
H45 H 0.3841 0.4021 0.2987 0.061 Uiso 1 1 calc R . .
C31 C 0.2869(4) 0.4917(3) 0.2559(3) 0.0475(17) Uani 1 1 d . . .
H46 H 0.2904 0.5210 0.2862 0.071 Uiso 1 1 calc R . .
H47 H 0.2444 0.5113 0.2302 0.071 Uiso 1 1 calc R . .
H48 H 0.3339 0.4978 0.2455 0.071 Uiso 1 1 calc R . .
C32 C 0.0707(4) 0.4866(4) 0.4461(2) 0.0560(19) Uani 1 1 d . . .
H49 H 0.0298 0.5243 0.4438 0.084 Uiso 1 1 calc R . .
H50 H 0.1044 0.5042 0.4262 0.084 Uiso 1 1 calc R . .
H51 H 0.0993 0.4817 0.4803 0.084 Uiso 1 1 calc R . .
C33 C -0.0034(5) 0.3848(5) 0.4603(3) 0.073(2) Uani 1 1 d . . .
H52 H -0.0422 0.4229 0.4638 0.088 Uiso 1 1 calc R . .
H53 H 0.0296 0.3739 0.4932 0.088 Uiso 1 1 calc R . .
C34 C -0.0392(5) 0.3139(5) 0.4383(3) 0.084(3) Uani 1 1 d . . .
H54 H -0.0798 0.3270 0.4089 0.101 Uiso 1 1 calc R . .
H55 H -0.0629 0.2875 0.4619 0.101 Uiso 1 1 calc R . .
C35 C 0.0593(6) 0.2316(7) 0.4660(3) 0.110(4) Uani 1 1 d . . .
H56 H 0.0982 0.2698 0.4803 0.166 Uiso 1 1 calc R . .
H57 H 0.0834 0.1832 0.4599 0.166 Uiso 1 1 calc R . .
H58 H 0.0277 0.2217 0.4888 0.166 Uiso 1 1 calc R . .
C36 C 0.5253(7) 0.6228(10) 0.5758(5) 0.186(8) Uani 1 1 d . . .
H59 H 0.5691 0.6499 0.5696 0.279 Uiso 1 1 calc R . .
H60 H 0.5166 0.5748 0.5566 0.279 Uiso 1 1 calc R . .
H61 H 0.5351 0.6103 0.6108 0.279 Uiso 1 1 calc R . .
C37 C 0.4649(9) 0.7428(9) 0.5864(4) 0.148(7) Uani 1 1 d . . .
H62 H 0.5033 0.7759 0.5770 0.177 Uiso 1 1 calc R . .
H63 H 0.4810 0.7345 0.6223 0.177 Uiso 1 1 calc R . .
C38 C 0.3915(8) 0.7830(9) 0.5741(4) 0.137(6) Uani 1 1 d . . .
H64 H 0.3507 0.7471 0.5772 0.164 Uiso 1 1 calc R . .
H65 H 0.3922 0.8273 0.5965 0.164 Uiso 1 1 calc R . .
C39 C 0.3091(10) 0.8467(9) 0.5106(6) 0.173(7) Uani 1 1 d . . .
H66 H 0.2680 0.8088 0.5066 0.259 Uiso 1 1 calc R . .
H67 H 0.3071 0.8716 0.4791 0.259 Uiso 1 1 calc R . .
H68 H 0.3035 0.8860 0.5346 0.259 Uiso 1 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'
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
O5 Sr1 O2 75.16(12) 2 . ?
O5 Sr1 O3 143.24(12) 2 . ?
O2 Sr1 O3 76.71(12) . . ?
O5 Sr1 O4 117.15(13) 2 . ?
O2 Sr1 O4 142.86(12) . . ?
O3 Sr1 O4 74.71(12) . . ?
O5 Sr1 O1 77.61(11) 2 . ?
O2 Sr1 O1 71.81(13) . . ?
O3 Sr1 O1 71.42(13) . . ?
O4 Sr1 O1 76.90(11) . . ?
O5 Sr1 O7 126.54(13) 2 . ?
O2 Sr1 O7 95.30(13) . . ?
O3 Sr1 O7 79.11(12) . . ?
O4 Sr1 O7 102.02(13) . . ?
O1 Sr1 O7 149.77(15) . . ?
O5 Sr1 O8 83.28(13) 2 . ?
O2 Sr1 O8 128.72(12) . . ?
O3 Sr1 O8 133.25(12) . . ?
O4 Sr1 O8 88.36(13) . . ?
O1 Sr1 O8 146.85(16) . . ?
O7 Sr1 O8 62.00(13) . . ?
C1 O1 Sr1 96.43(14) . 2 ?
C1 O1 Sr1 96.43(14) . . ?
Sr1 O1 Sr1 167.1(3) 2 . ?
C1 O1 Sr3 96.84(14) . 2 ?
Sr1 O1 Sr3 89.00(5) 2 2 ?
Sr1 O1 Sr3 89.47(5) . 2 ?
C1 O1 Sr3 96.84(14) . . ?
Sr1 O1 Sr3 89.47(5) 2 . ?
Sr1 O1 Sr3 89.00(5) . . ?
Sr3 O1 Sr3 166.3(3) 2 . ?
C1 O1 Sr2 180.000(2) . . ?
Sr1 O1 Sr2 83.57(14) 2 . ?
Sr1 O1 Sr2 83.57(14) . . ?
Sr3 O1 Sr2 83.16(14) 2 . ?
Sr3 O1 Sr2 83.16(14) . . ?
O1 C1 H1 109.5 . . ?
O1 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
O1 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
O6 Sr2 O3 115.36(8) . . ?
O6 Sr2 O3 115.36(8) . 2 ?
O3 Sr2 O3 129.28(17) . 2 ?
O6 Sr2 O2 115.11(8) . 2 ?
O3 Sr2 O2 79.52(12) . 2 ?
O3 Sr2 O2 79.54(12) 2 2 ?
O6 Sr2 O2 115.11(8) . . ?
O3 Sr2 O2 79.54(12) . . ?
O3 Sr2 O2 79.52(12) 2 . ?
O2 Sr2 O2 129.78(17) 2 . ?
O6 Sr2 O1 180.000(1) . . ?
O3 Sr2 O1 64.64(8) . . ?
O3 Sr2 O1 64.64(8) 2 . ?
O2 Sr2 O1 64.89(8) 2 . ?
O2 Sr2 O1 64.89(8) . . ?
O6 Sr2 Sr3 136.796(14) . 2 ?
O3 Sr2 Sr3 97.37(9) . 2 ?
O3 Sr2 Sr3 41.18(8) 2 2 ?
O2 Sr2 Sr3 97.24(9) 2 2 ?
O2 Sr2 Sr3 41.86(8) . 2 ?
O1 Sr2 Sr3 43.204(14) . 2 ?
O6 Sr2 Sr1 137.109(13) . 2 ?
O3 Sr2 Sr1 96.89(9) . 2 ?
O3 Sr2 Sr1 41.62(8) 2 2 ?
O2 Sr2 Sr1 41.61(8) 2 2 ?
O2 Sr2 Sr1 97.23(9) . 2 ?
O1 Sr2 Sr1 42.891(13) . 2 ?
Sr3 Sr2 Sr1 57.59(2) 2 2 ?
C2 O2 Sr2 107.1(3) . . ?
C2 O2 Sr1 129.2(4) . . ?
Sr2 O2 Sr1 98.20(12) . . ?
C2 O2 Sr3 125.9(3) . 2 ?
Sr2 O2 Sr3 97.79(12) . 2 ?
Sr1 O2 Sr3 92.04(12) . 2 ?
O2 C2 H4 109.5 . . ?
O2 C2 H5 109.5 . . ?
H4 C2 H5 109.5 . . ?
O2 C2 H6 109.5 . . ?
H4 C2 H6 109.5 . . ?
H5 C2 H6 109.5 . . ?
O4 Sr3 O3 75.80(12) . . ?
O4 Sr3 O2 143.73(12) . 2 ?
O3 Sr3 O2 77.05(12) . 2 ?
O4 Sr3 O5 116.20(13) . . ?
O3 Sr3 O5 142.50(12) . . ?
O2 Sr3 O5 74.34(12) 2 . ?
O4 Sr3 O1 77.35(12) . . ?
O3 Sr3 O1 71.61(13) . . ?
O2 Sr3 O1 71.54(13) 2 . ?
O5 Sr3 O1 76.65(11) . . ?
O4 Sr3 O9 84.86(13) . . ?
O3 Sr3 O9 132.97(14) . . ?
O2 Sr3 O9 131.41(13) 2 . ?
O5 Sr3 O9 84.48(14) . . ?
O1 Sr3 O9 144.67(18) . . ?
O4 Sr3 O10 122.89(14) . . ?
O3 Sr3 O10 94.49(13) . . ?
O2 Sr3 O10 82.72(13) 2 . ?
O5 Sr3 O10 105.28(13) . . ?
O1 Sr3 O10 152.77(17) . . ?
O9 Sr3 O10 61.20(15) . . ?
O4 Sr3 Sr1 118.68(9) . 2 ?
O3 Sr3 Sr1 99.06(8) . 2 ?
O2 Sr3 Sr1 43.93(8) 2 2 ?
O5 Sr3 Sr1 43.50(9) . 2 ?
O1 Sr3 Sr1 45.13(3) . 2 ?
O9 Sr3 Sr1 127.66(11) . 2 ?
O10 Sr3 Sr1 118.42(10) . 2 ?
C3 O3 Sr2 111.6(4) . . ?
C3 O3 Sr3 111.7(4) . . ?
Sr2 O3 Sr3 98.75(12) . . ?
C3 O3 Sr1 137.2(4) . . ?
Sr2 O3 Sr1 98.36(13) . . ?
Sr3 O3 Sr1 92.14(12) . . ?
O3 C3 H7 109.5 . . ?
O3 C3 H8 109.5 . . ?
H7 C3 H8 109.5 . . ?
O3 C3 H9 109.5 . . ?
H7 C3 H9 109.5 . . ?
H8 C3 H9 109.5 . . ?
C4 O4 Sr3 139.7(3) . . ?
C4 O4 Sr1 126.0(3) . . ?
Sr3 O4 Sr1 91.97(13) . . ?
O4 C4 C9 120.9(6) . . ?
O4 C4 C5 121.8(7) . . ?
C9 C4 C5 117.3(7) . . ?
C13 O5 Sr1 139.4(3) . 2 ?
C13 O5 Sr3 125.6(3) . . ?
Sr1 O5 Sr3 92.07(12) 2 . ?
C6 C5 C4 119.8(9) . . ?
C6 C5 C10 120.3(9) . . ?
C4 C5 C10 120.0(8) . . ?
C22 O6 Sr2 180.000(1) . . ?
C7 C6 C5 120.5(9) . . ?
C7 C6 H10 119.8 . . ?
C5 C6 H10 119.8 . . ?
C28 O7 C29 112.1(5) . . ?
C28 O7 Sr1 119.8(4) . . ?
C29 O7 Sr1 120.8(3) . . ?
C8 C7 C6 119.7(10) . . ?
C8 C7 C11 121.8(15) . . ?
C6 C7 C11 118.5(15) . . ?
C30 O8 C31 113.0(5) . . ?
C30 O8 Sr1 112.8(3) . . ?
C31 O8 Sr1 126.7(3) . . ?
C7 C8 C9 122.2(10) . . ?
C7 C8 H11 118.9 . . ?
C9 C8 H11 118.9 . . ?
C32 O9 C33 110.4(5) . . ?
C32 O9 Sr3 133.1(4) . . ?
C33 O9 Sr3 115.0(4) . . ?
C8 C9 C4 120.5(8) . . ?
C8 C9 C12 120.0(8) . . ?
C4 C9 C12 119.4(6) . . ?
C35 O10 C34 105.2(7) . . ?
C35 O10 Sr3 142.6(5) . . ?
C34 O10 Sr3 93.7(4) . . ?
C5 C10 H12 109.5 . . ?
C5 C10 H13 109.5 . . ?
H12 C10 H13 109.5 . . ?
C5 C10 H14 109.5 . . ?
H12 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
C36 O11 C37 116.9(11) . . ?
C7 C11 H15 109.5 . . ?
C7 C11 H16 109.5 . . ?
H15 C11 H16 109.5 . . ?
C7 C11 H17 109.5 . . ?
H15 C11 H17 109.5 . . ?
H16 C11 H17 109.5 . . ?
C38 O12 C39 113.0(12) . . ?
C9 C12 H18 109.5 . . ?
C9 C12 H19 109.5 . . ?
H18 C12 H19 109.5 . . ?
C9 C12 H20 109.5 . . ?
H18 C12 H20 109.5 . . ?
H19 C12 H20 109.5 . . ?
O5 C13 C18 121.0(5) . . ?
O5 C13 C14 121.7(5) . . ?
C18 C13 C14 117.4(5) . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 C19 121.6(6) . . ?
C13 C14 C19 119.3(6) . . ?
C16 C15 C14 123.4(7) . . ?
C16 C15 H21 118.3 . . ?
C14 C15 H21 118.3 . . ?
C17 C16 C15 117.1(6) . . ?
C17 C16 C20 121.5(8) . . ?
C15 C16 C20 121.4(8) . . ?
C16 C17 C18 122.9(7) . . ?
C16 C17 H22 118.6 . . ?
C18 C17 H22 118.6 . . ?
C17 C18 C13 120.1(6) . . ?
C17 C18 C21 121.1(6) . . ?
C13 C18 C21 118.8(6) . . ?
C14 C19 H23 109.5 . . ?
C14 C19 H24 109.5 . . ?
H23 C19 H24 109.5 . . ?
C14 C19 H25 109.5 . . ?
H23 C19 H25 109.5 . . ?
H24 C19 H25 109.5 . . ?
C16 C20 H26 109.5 . . ?
C16 C20 H27 109.5 . . ?
H26 C20 H27 109.5 . . ?
C16 C20 H28 109.5 . . ?
H26 C20 H28 109.5 . . ?
H27 C20 H28 109.5 . . ?
C18 C21 H29 109.5 . . ?
C18 C21 H30 109.5 . . ?
H29 C21 H30 109.5 . . ?
C18 C21 H31 109.5 . . ?
H29 C21 H31 109.5 . . ?
H30 C21 H31 109.5 . . ?
O6 C22 C23 120.9(4) . 2 ?
O6 C22 C23 120.9(4) . . ?
C23 C22 C23 118.2(8) 2 . ?
C24 C23 C22 118.8(7) . . ?
C24 C23 C26 121.9(6) . . ?
C22 C23 C26 119.3(6) . . ?
C25 C24 C23 123.6(7) . . ?
C25 C24 H32 118.2 . . ?
C23 C24 H32 118.2 . . ?
C24 C25 C24 117.0(8) . 2 ?
C24 C25 C27 121.5(4) . . ?
C24 C25 C27 121.5(4) 2 . ?
C23 C26 H33 109.5 . . ?
C23 C26 H34 109.5 . . ?
H33 C26 H34 109.5 . . ?
C23 C26 H35 109.5 . . ?
H33 C26 H35 109.5 . . ?
H34 C26 H35 109.5 . . ?
C25 C27 H36 109.5 . . ?
C25 C27 H37 109.5 . . ?
H36 C27 H37 109.5 . . ?
C25 C27 H38 109.5 . . ?
H36 C27 H38 109.5 . . ?
H37 C27 H38 109.5 . . ?
O7 C28 H39 109.5 . . ?
O7 C28 H40 109.5 . . ?
H39 C28 H40 109.5 . . ?
O7 C28 H41 109.5 . . ?
H39 C28 H41 109.5 . . ?
H40 C28 H41 109.5 . . ?
O7 C29 C30 108.9(5) . . ?
O7 C29 H42 109.9 . . ?
C30 C29 H42 109.9 . . ?
O7 C29 H43 109.9 . . ?
C30 C29 H43 109.9 . . ?
H42 C29 H43 108.3 . . ?
O8 C30 C29 108.4(5) . . ?
O8 C30 H44 110.0 . . ?
C29 C30 H44 110.0 . . ?
O8 C30 H45 110.0 . . ?
C29 C30 H45 110.0 . . ?
H44 C30 H45 108.4 . . ?
O8 C31 H46 109.5 . . ?
O8 C31 H47 109.5 . . ?
H46 C31 H47 109.5 . . ?
O8 C31 H48 109.5 . . ?
H46 C31 H48 109.5 . . ?
H47 C31 H48 109.5 . . ?
O9 C32 H49 109.5 . . ?
O9 C32 H50 109.5 . . ?
H49 C32 H50 109.5 . . ?
O9 C32 H51 109.5 . . ?
H49 C32 H51 109.5 . . ?
H50 C32 H51 109.5 . . ?
O9 C33 C34 107.8(6) . . ?
O9 C33 H52 110.1 . . ?
C34 C33 H52 110.1 . . ?
O9 C33 H53 110.1 . . ?
C34 C33 H53 110.1 . . ?
H52 C33 H53 108.5 . . ?
C33 C34 O10 112.5(7) . . ?
C33 C34 H54 109.1 . . ?
O10 C34 H54 109.1 . . ?
C33 C34 H55 109.1 . . ?
O10 C34 H55 109.1 . . ?
H54 C34 H55 107.8 . . ?
O10 C35 H56 109.5 . . ?
O10 C35 H57 109.5 . . ?
H56 C35 H57 109.5 . . ?
O10 C35 H58 109.5 . . ?
H56 C35 H58 109.5 . . ?
H57 C35 H58 109.5 . . ?
O11 C36 H59 109.5 . . ?
O11 C36 H60 109.5 . . ?
H59 C36 H60 109.5 . . ?
O11 C36 H61 109.5 . . ?
H59 C36 H61 109.5 . . ?
H60 C36 H61 109.5 . . ?
O11 C37 C38 111.9(11) . . ?
O11 C37 H62 109.2 . . ?
C38 C37 H62 109.2 . . ?
O11 C37 H63 109.2 . . ?
C38 C37 H63 109.2 . . ?
H62 C37 H63 107.9 . . ?
O12 C38 C37 107.5(12) . . ?
O12 C38 H64 110.2 . . ?
C37 C38 H64 110.2 . . ?
O12 C38 H65 110.2 . . ?
C37 C38 H65 110.2 . . ?
H64 C38 H65 108.5 . . ?
O12 C39 H66 109.5 . . ?
O12 C39 H67 109.5 . . ?
H66 C39 H67 109.5 . . ?
O12 C39 H68 109.5 . . ?
H66 C39 H68 109.5 . . ?
H67 C39 H68 109.5 . . ?
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 O5 2.508(4) 2 ?
Sr1 O2 2.527(4) . ?
Sr1 O3 2.529(4) . ?
Sr1 O4 2.539(4) . ?
Sr1 O1 2.5804(10) . ?
Sr1 O7 2.592(4) . ?
Sr1 O8 2.662(4) . ?
O1 C1 1.610(16) . ?
O1 Sr1 2.5804(10) 2 ?
O1 Sr3 2.5921(11) 2 ?
O1 Sr3 2.5921(11) . ?
O1 Sr2 3.049(6) . ?
C1 H1 0.9800 . ?
C1 H2 0.9800 . ?
C1 H3 0.9800 . ?
Sr2 O6 2.312(6) . ?
Sr2 O3 2.448(4) . ?
Sr2 O3 2.448(4) 2 ?
Sr2 O2 2.457(4) 2 ?
Sr2 O2 2.457(4) . ?
Sr2 Sr3 3.7595(9) 2 ?
Sr2 Sr1 3.7675(9) 2 ?
O2 C2 1.408(7) . ?
O2 Sr3 2.532(4) 2 ?
C2 H4 0.9800 . ?
C2 H5 0.9800 . ?
C2 H6 0.9800 . ?
Sr3 O4 2.502(4) . ?
Sr3 O3 2.505(4) . ?
Sr3 O2 2.532(4) 2 ?
Sr3 O5 2.550(4) . ?
Sr3 O9 2.665(4) . ?
Sr3 O10 2.689(4) . ?
Sr3 Sr1 3.6407(15) 2 ?
O3 C3 1.392(7) . ?
C3 H7 0.9800 . ?
C3 H8 0.9800 . ?
C3 H9 0.9800 . ?
O4 C4 1.309(7) . ?
C4 C9 1.404(9) . ?
C4 C5 1.413(9) . ?
O5 C13 1.337(6) . ?
O5 Sr1 2.508(4) 2 ?
C5 C6 1.408(13) . ?
C5 C10 1.466(12) . ?
O6 C22 1.314(10) . ?
C6 C7 1.380(17) . ?
C6 H10 0.9500 . ?
O7 C28 1.423(7) . ?
O7 C29 1.424(7) . ?
C7 C8 1.332(16) . ?
C7 C11 1.567(14) . ?
O8 C30 1.422(7) . ?
O8 C31 1.431(7) . ?
C8 C9 1.385(10) . ?
C8 H11 0.9500 . ?
O9 C32 1.394(8) . ?
O9 C33 1.422(8) . ?
C9 C12 1.488(10) . ?
O10 C35 1.339(9) . ?
O10 C34 1.520(9) . ?
C10 H12 0.9800 . ?
C10 H13 0.9800 . ?
C10 H14 0.9800 . ?
O11 C36 1.397(15) . ?
O11 C37 1.421(14) . ?
C11 H15 0.9800 . ?
C11 H16 0.9800 . ?
C11 H17 0.9800 . ?
O12 C38 1.349(13) . ?
O12 C39 1.417(16) . ?
C12 H18 0.9800 . ?
C12 H19 0.9800 . ?
C12 H20 0.9800 . ?
C13 C18 1.407(8) . ?
C13 C14 1.423(8) . ?
C14 C15 1.389(9) . ?
C14 C19 1.520(9) . ?
C15 C16 1.372(10) . ?
C15 H21 0.9500 . ?
C16 C17 1.366(10) . ?
C16 C20 1.523(9) . ?
C17 C18 1.391(9) . ?
C17 H22 0.9500 . ?
C18 C21 1.490(9) . ?
C19 H23 0.9800 . ?
C19 H24 0.9800 . ?
C19 H25 0.9800 . ?
C20 H26 0.9800 . ?
C20 H27 0.9800 . ?
C20 H28 0.9800 . ?
C21 H29 0.9800 . ?
C21 H30 0.9800 . ?
C21 H31 0.9800 . ?
C22 C23 1.418(7) 2 ?
C22 C23 1.418(7) . ?
C23 C24 1.392(9) . ?
C23 C26 1.497(9) . ?
C24 C25 1.368(8) . ?
C24 H32 0.9500 . ?
C25 C24 1.368(8) 2 ?
C25 C27 1.522(13) . ?
C26 H33 0.9800 . ?
C26 H34 0.9800 . ?
C26 H35 0.9800 . ?
C27 H36 0.9800 . ?
C27 H37 0.9800 . ?
C27 H38 0.9800 . ?
C28 H39 0.9800 . ?
C28 H40 0.9800 . ?
C28 H41 0.9800 . ?
C29 C30 1.486(9) . ?
C29 H42 0.9900 . ?
C29 H43 0.9900 . ?
C30 H44 0.9900 . ?
C30 H45 0.9900 . ?
C31 H46 0.9800 . ?
C31 H47 0.9800 . ?
C31 H48 0.9800 . ?
C32 H49 0.9800 . ?
C32 H50 0.9800 . ?
C32 H51 0.9800 . ?
C33 C34 1.451(11) . ?
C33 H52 0.9900 . ?
C33 H53 0.9900 . ?
C34 H54 0.9900 . ?
C34 H55 0.9900 . ?
C35 H56 0.9800 . ?
C35 H57 0.9800 . ?
C35 H58 0.9800 . ?
C36 H59 0.9800 . ?
C36 H60 0.9800 . ?
C36 H61 0.9800 . ?
C37 C38 1.474(18) . ?
C37 H62 0.9900 . ?
C37 H63 0.9900 . ?
C38 H64 0.9900 . ?
C38 H65 0.9900 . ?
C39 H66 0.9800 . ?
C39 H67 0.9800 . ?
C39 H68 0.9800 . ?
