#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001519.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_7001519
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         'C78 H114 O12 Sr3'
_chemical_formula_sum            'C78 H114 O12 Sr3'
_chemical_formula_weight         1506.55
_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-97
_cell_angle_alpha                110.011(4)
_cell_angle_beta                 98.708(5)
_cell_angle_gamma                96.887(6)
_cell_formula_units_Z            1
_cell_length_a                   11.768(2)
_cell_length_b                   12.175(2)
_cell_length_c                   14.278(3)
_cell_measurement_temperature    95(2)
_cell_volume                     1867.3(6)
_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      95(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_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  0.1160
_diffrn_reflns_av_sigmaI/netI    0.3245
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16146
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.193
_exptl_absorpt_correction_T_max  0.9174
_exptl_absorpt_correction_T_min  0.4319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.648
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.648
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0582
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                3457
_reflns_number_total             7706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903056e.txt
_cod_data_source_block           c:\srsad
_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      P-1
_cod_database_code               7001519
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_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 0.5000 1.0000 0.5000 0.0122(2) Uani 1 2 d S . .
O1 O 0.6243(4) 0.8324(4) 0.4831(3) 0.0183(10) Uani 1 1 d . . .
C1 C 0.6660(6) 0.7552(5) 0.4091(5) 0.0179(14) Uani 1 1 d . . .
Sr2 Sr 0.67730(5) 0.90002(5) 0.66597(4) 0.01232(15) Uani 1 1 d . . .
O2 O 0.6824(4) 1.0881(4) 0.6389(3) 0.0188(10) Uani 1 1 d . . .
C2 C 0.7859(6) 0.7735(5) 0.4051(5) 0.0183(14) Uani 1 1 d . . .
O3 O 0.4690(4) 0.9121(4) 0.6321(3) 0.0180(10) Uani 1 1 d . . .
C3 C 0.8252(5) 0.6999(5) 0.3262(5) 0.0192(14) Uani 1 1 d . . .
H1 H 0.9060 0.7153 0.3250 0.023 Uiso 1 1 calc R . .
O4 O 0.7806(4) 0.7177(4) 0.6365(3) 0.0195(10) Uani 1 1 d . . .
C4 C 0.7534(6) 0.6034(6) 0.2471(5) 0.0230(15) Uani 1 1 d . . .
O5 O 0.8888(4) 1.0014(4) 0.7706(3) 0.0197(10) Uani 1 1 d . . .
C5 C 0.6359(6) 0.5837(5) 0.2541(5) 0.0221(15) Uani 1 1 d . . .
H2 H 0.5841 0.5174 0.2028 0.026 Uiso 1 1 calc R . .
O6 O 0.6582(4) 0.8561(4) 0.8353(3) 0.0216(11) Uani 1 1 d . . .
C6 C 0.5916(5) 0.6573(5) 0.3332(5) 0.0161(14) Uani 1 1 d . . .
C7 C 0.8681(5) 0.8794(6) 0.4882(5) 0.0227(15) Uani 1 1 d . . .
H3 H 0.9480 0.8797 0.4763 0.034 Uiso 1 1 calc R . .
H4 H 0.8658 0.8736 0.5547 0.034 Uiso 1 1 calc R . .
H5 H 0.8436 0.9531 0.4871 0.034 Uiso 1 1 calc R . .
C8 C 0.7964(7) 0.5284(6) 0.1573(6) 0.049(2) Uani 1 1 d . . .
H6 H 0.7318 0.4663 0.1104 0.073 Uiso 1 1 calc R . .
H7 H 0.8589 0.4915 0.1806 0.073 Uiso 1 1 calc R . .
H8 H 0.8268 0.5784 0.1222 0.073 Uiso 1 1 calc R . .
C9 C 0.4645(5) 0.6320(6) 0.3369(5) 0.0220(16) Uani 1 1 d . . .
H9 H 0.4250 0.5601 0.2787 0.033 Uiso 1 1 calc R . .
H10 H 0.4281 0.6994 0.3339 0.033 Uiso 1 1 calc R . .
H11 H 0.4574 0.6201 0.4004 0.033 Uiso 1 1 calc R . .
C10 C 0.7401(5) 1.1969(5) 0.7035(5) 0.0136(13) Uani 1 1 d . . .
C11 C 0.7339(5) 1.2388(5) 0.8052(5) 0.0147(14) Uani 1 1 d . . .
C12 C 0.7878(5) 1.3546(5) 0.8677(5) 0.0184(14) Uani 1 1 d . . .
H12 H 0.7803 1.3830 0.9369 0.022 Uiso 1 1 calc R . .
C13 C 0.8523(5) 1.4305(5) 0.8328(5) 0.0187(14) Uani 1 1 d . . .
C14 C 0.8581(5) 1.3870(5) 0.7310(4) 0.0148(13) Uani 1 1 d . . .
H13 H 0.9010 1.4372 0.7051 0.018 Uiso 1 1 calc R . .
C15 C 0.8039(5) 1.2729(5) 0.6646(4) 0.0139(13) Uani 1 1 d . . .
C16 C 0.6677(5) 1.1607(5) 0.8479(5) 0.0198(14) Uani 1 1 d . . .
H14 H 0.6728 1.2039 0.9208 0.030 Uiso 1 1 calc R . .
H15 H 0.7014 1.0889 0.8385 0.030 Uiso 1 1 calc R . .
H16 H 0.5855 1.1384 0.8125 0.030 Uiso 1 1 calc R . .
C17 C 0.9113(6) 1.5561(6) 0.9032(5) 0.0255(16) Uani 1 1 d . . .
H17 H 0.9525 1.5954 0.8652 0.038 Uiso 1 1 calc R . .
H18 H 0.9674 1.5528 0.9599 0.038 Uiso 1 1 calc R . .
H19 H 0.8521 1.6012 0.9298 0.038 Uiso 1 1 calc R . .
C18 C 0.8093(5) 1.2296(6) 0.5535(4) 0.0195(15) Uani 1 1 d . . .
H20 H 0.8569 1.2918 0.5396 0.029 Uiso 1 1 calc R . .
H21 H 0.7301 1.2106 0.5121 0.029 Uiso 1 1 calc R . .
H22 H 0.8446 1.1581 0.5363 0.029 Uiso 1 1 calc R . .
C19 C 0.3943(5) 0.8799(5) 0.6855(5) 0.0138(13) Uani 1 1 d . . .
C20 C 0.3773(5) 0.7636(5) 0.6862(5) 0.0160(14) Uani 1 1 d . . .
C21 C 0.3033(6) 0.7325(6) 0.7443(5) 0.0220(15) Uani 1 1 d . . .
H23 H 0.2932 0.6539 0.7444 0.026 Uiso 1 1 calc R . .
C22 C 0.2437(5) 0.8147(6) 0.8025(5) 0.0210(15) Uani 1 1 d . . .
C23 C 0.2589(5) 0.9281(6) 0.7980(5) 0.0223(15) Uani 1 1 d . . .
H24 H 0.2189 0.9850 0.8367 0.027 Uiso 1 1 calc R . .
C24 C 0.3293(5) 0.9607(6) 0.7402(5) 0.0191(14) Uani 1 1 d . . .
C25 C 0.4443(6) 0.6745(5) 0.6273(5) 0.0236(16) Uani 1 1 d . . .
H25 H 0.4231 0.5985 0.6357 0.035 Uiso 1 1 calc R . .
H26 H 0.5284 0.7043 0.6532 0.035 Uiso 1 1 calc R . .
H27 H 0.4247 0.6628 0.5550 0.035 Uiso 1 1 calc R . .
C26 C 0.1665(6) 0.7816(7) 0.8690(6) 0.037(2) Uani 1 1 d . . .
H28 H 0.1678 0.6991 0.8628 0.056 Uiso 1 1 calc R . .
H29 H 0.0861 0.7899 0.8468 0.056 Uiso 1 1 calc R . .
H30 H 0.1960 0.8345 0.9402 0.056 Uiso 1 1 calc R . .
C27 C 0.3369(6) 1.0817(6) 0.7321(6) 0.0291(17) Uani 1 1 d . . .
H31 H 0.2876 1.1273 0.7742 0.044 Uiso 1 1 calc R . .
H32 H 0.3099 1.0724 0.6610 0.044 Uiso 1 1 calc R . .
H33 H 0.4182 1.1241 0.7560 0.044 Uiso 1 1 calc R . .
C28 C 0.7255(6) 0.5976(5) 0.5669(5) 0.0225(15) Uani 1 1 d . . .
H34 H 0.6575 0.5996 0.5177 0.027 Uiso 1 1 calc R . .
H35 H 0.6986 0.5486 0.6050 0.027 Uiso 1 1 calc R . .
C29 C 0.8205(6) 0.5471(6) 0.5116(5) 0.0275(17) Uani 1 1 d . . .
H36 H 0.8191 0.4632 0.5047 0.033 Uiso 1 1 calc R . .
H37 H 0.8099 0.5516 0.4430 0.033 Uiso 1 1 calc R . .
C30 C 0.9341(6) 0.6254(6) 0.5791(5) 0.0309(18) Uani 1 1 d . . .
H38 H 0.9877 0.5769 0.5992 0.037 Uiso 1 1 calc R . .
H39 H 0.9734 0.6705 0.5433 0.037 Uiso 1 1 calc R . .
C31 C 0.8989(5) 0.7086(6) 0.6711(5) 0.0245(15) Uani 1 1 d . . .
H40 H 0.9036 0.6762 0.7261 0.029 Uiso 1 1 calc R . .
H41 H 0.9507 0.7876 0.6971 0.029 Uiso 1 1 calc R . .
C32 C 0.9749(5) 1.0699(5) 0.7401(5) 0.0181(14) Uani 1 1 d . . .
H42 H 0.9376 1.0939 0.6850 0.022 Uiso 1 1 calc R . .
H43 H 1.0354 1.0237 0.7162 0.022 Uiso 1 1 calc R . .
C33 C 1.0293(5) 1.1817(5) 0.8394(5) 0.0186(15) Uani 1 1 d . . .
H44 H 1.1155 1.1992 0.8490 0.022 Uiso 1 1 calc R . .
H45 H 0.9977 1.2525 0.8363 0.022 Uiso 1 1 calc R . .
C34 C 0.9935(6) 1.1472(6) 0.9247(5) 0.0244(16) Uani 1 1 d . . .
H46 H 1.0628 1.1573 0.9778 0.029 Uiso 1 1 calc R . .
H47 H 0.9385 1.1966 0.9563 0.029 Uiso 1 1 calc R . .
C35 C 0.9351(5) 1.0181(5) 0.8742(5) 0.0199(15) Uani 1 1 d . . .
H48 H 0.9925 0.9656 0.8776 0.024 Uiso 1 1 calc R . .
H49 H 0.8716 1.0000 0.9080 0.024 Uiso 1 1 calc R . .
C36 C 0.6972(7) 0.7570(7) 0.8535(5) 0.0335(18) Uani 1 1 d . . .
H50 H 0.7829 0.7646 0.8594 0.040 Uiso 1 1 calc R . .
H51 H 0.6587 0.6817 0.7970 0.040 Uiso 1 1 calc R . .
C37 C 0.6641(7) 0.7581(7) 0.9534(6) 0.038(2) Uani 1 1 d . . .
H52 H 0.6450 0.6764 0.9527 0.045 Uiso 1 1 calc R . .
H53 H 0.7282 0.8049 1.0124 0.045 Uiso 1 1 calc R . .
C38 C 0.5578(6) 0.8166(6) 0.9564(6) 0.0303(18) Uani 1 1 d . . .
H54 H 0.5465 0.8536 1.0269 0.036 Uiso 1 1 calc R . .
H55 H 0.4861 0.7593 0.9142 0.036 Uiso 1 1 calc R . .
C39 C 0.5909(6) 0.9091(6) 0.9119(5) 0.0224(15) Uani 1 1 d . . .
H56 H 0.5200 0.9298 0.8801 0.027 Uiso 1 1 calc R . .
H57 H 0.6388 0.9822 0.9656 0.027 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
O3 Sr1 O3 180.00(15) 2_676 . ?
O3 Sr1 O2 74.85(13) 2_676 2_676 ?
O3 Sr1 O2 105.15(13) . 2_676 ?
O3 Sr1 O2 105.15(13) 2_676 . ?
O3 Sr1 O2 74.85(13) . . ?
O2 Sr1 O2 180.000(1) 2_676 . ?
O3 Sr1 O1 71.50(13) 2_676 2_676 ?
O3 Sr1 O1 108.50(13) . 2_676 ?
O2 Sr1 O1 73.12(13) 2_676 2_676 ?
O2 Sr1 O1 106.88(13) . 2_676 ?
O3 Sr1 O1 108.50(13) 2_676 . ?
O3 Sr1 O1 71.50(13) . . ?
O2 Sr1 O1 106.88(13) 2_676 . ?
O2 Sr1 O1 73.12(13) . . ?
O1 Sr1 O1 180.000(1) 2_676 . ?
O3 Sr1 Sr2 43.95(10) 2_676 2_676 ?
O3 Sr1 Sr2 136.05(10) . 2_676 ?
O2 Sr1 Sr2 43.66(9) 2_676 2_676 ?
O2 Sr1 Sr2 136.34(9) . 2_676 ?
O1 Sr1 Sr2 42.85(9) 2_676 2_676 ?
O1 Sr1 Sr2 137.15(9) . 2_676 ?
O3 Sr1 Sr2 136.05(10) 2_676 . ?
O3 Sr1 Sr2 43.95(10) . . ?
O2 Sr1 Sr2 136.34(9) 2_676 . ?
O2 Sr1 Sr2 43.66(9) . . ?
O1 Sr1 Sr2 137.15(9) 2_676 . ?
O1 Sr1 Sr2 42.85(9) . . ?
Sr2 Sr1 Sr2 180.0 2_676 . ?
C1 O1 Sr2 131.6(4) . . ?
C1 O1 Sr1 137.6(4) . . ?
Sr2 O1 Sr1 89.51(13) . . ?
O1 C1 C6 121.0(6) . . ?
O1 C1 C2 120.8(5) . . ?
C6 C1 C2 118.2(6) . . ?
O1 Sr2 O2 78.35(14) . . ?
O1 Sr2 O3 76.11(14) . . ?
O2 Sr2 O3 77.42(14) . . ?
O1 Sr2 O4 85.78(14) . . ?
O2 Sr2 O4 142.75(14) . . ?
O3 Sr2 O4 131.03(14) . . ?
O1 Sr2 O5 123.60(13) . . ?
O2 Sr2 O5 82.52(13) . . ?
O3 Sr2 O5 148.21(14) . . ?
O4 Sr2 O5 78.64(13) . . ?
O1 Sr2 O6 147.54(14) . . ?
O2 Sr2 O6 128.75(14) . . ?
O3 Sr2 O6 91.56(14) . . ?
O4 Sr2 O6 79.97(14) . . ?
O5 Sr2 O6 82.00(13) . . ?
O1 Sr2 C19 91.60(14) . . ?
O2 Sr2 C19 92.77(14) . . ?
O3 Sr2 C19 19.99(13) . . ?
O4 Sr2 C19 121.41(14) . . ?
O5 Sr2 C19 142.16(14) . . ?
O6 Sr2 C19 71.87(14) . . ?
O1 Sr2 C16 131.04(15) . . ?
O2 Sr2 C16 55.91(15) . . ?
O3 Sr2 C16 77.65(14) . . ?
O4 Sr2 C16 141.20(15) . . ?
O5 Sr2 C16 70.69(14) . . ?
O6 Sr2 C16 72.86(14) . . ?
C19 Sr2 C16 75.64(15) . . ?
O1 Sr2 Sr1 47.64(10) . . ?
O2 Sr2 Sr1 45.57(10) . . ?
O3 Sr2 Sr1 45.28(9) . . ?
O4 Sr2 Sr1 133.20(10) . . ?
O5 Sr2 Sr1 126.80(9) . . ?
O6 Sr2 Sr1 135.43(10) . . ?
C19 Sr2 Sr1 65.25(10) . . ?
C16 Sr2 Sr1 85.07(11) . . ?
C10 O2 Sr2 127.4(4) . . ?
C10 O2 Sr1 138.0(4) . . ?
Sr2 O2 Sr1 90.76(13) . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 C7 121.1(6) . . ?
C1 C2 C7 118.7(6) . . ?
C19 O3 Sr2 121.6(3) . . ?
C19 O3 Sr1 147.5(4) . . ?
Sr2 O3 Sr1 90.77(13) . . ?
C2 C3 C4 123.5(6) . . ?
C2 C3 H1 118.3 . . ?
C4 C3 H1 118.3 . . ?
C31 O4 C28 104.6(5) . . ?
C31 O4 Sr2 131.6(4) . . ?
C28 O4 Sr2 123.5(4) . . ?
C3 C4 C5 115.6(6) . . ?
C3 C4 C8 122.7(6) . . ?
C5 C4 C8 121.6(6) . . ?
C35 O5 C32 106.4(4) . . ?
C35 O5 Sr2 127.3(3) . . ?
C32 O5 Sr2 125.5(3) . . ?
C6 C5 C4 122.9(6) . . ?
C6 C5 H2 118.6 . . ?
C4 C5 H2 118.6 . . ?
C36 O6 C39 108.3(5) . . ?
C36 O6 Sr2 122.4(4) . . ?
C39 O6 Sr2 128.4(4) . . ?
C1 C6 C5 119.5(6) . . ?
C1 C6 C9 119.9(6) . . ?
C5 C6 C9 120.6(6) . . ?
C2 C7 H3 109.5 . . ?
C2 C7 H4 109.5 . . ?
H3 C7 H4 109.5 . . ?
C2 C7 H5 109.5 . . ?
H3 C7 H5 109.5 . . ?
H4 C7 H5 109.5 . . ?
C4 C8 H6 109.5 . . ?
C4 C8 H7 109.5 . . ?
H6 C8 H7 109.5 . . ?
C4 C8 H8 109.5 . . ?
H6 C8 H8 109.5 . . ?
H7 C8 H8 109.5 . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H10 109.5 . . ?
H9 C9 H10 109.5 . . ?
C6 C9 H11 109.5 . . ?
H9 C9 H11 109.5 . . ?
H10 C9 H11 109.5 . . ?
O2 C10 C11 121.5(5) . . ?
O2 C10 C15 119.2(5) . . ?
C11 C10 C15 119.2(5) . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 C16 120.2(5) . . ?
C12 C11 C16 120.0(5) . . ?
C11 C12 C13 122.6(6) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C14 C13 C12 116.8(6) . . ?
C14 C13 C17 121.8(5) . . ?
C12 C13 C17 121.4(6) . . ?
C13 C14 C15 122.9(5) . . ?
C13 C14 H13 118.5 . . ?
C15 C14 H13 118.5 . . ?
C14 C15 C10 118.7(5) . . ?
C14 C15 C18 121.5(5) . . ?
C10 C15 C18 119.8(5) . . ?
C11 C16 Sr2 96.4(3) . . ?
C11 C16 H14 109.5 . . ?
Sr2 C16 H14 146.1 . . ?
C11 C16 H15 109.5 . . ?
Sr2 C16 H15 39.0 . . ?
H14 C16 H15 109.5 . . ?
C11 C16 H16 109.5 . . ?
Sr2 C16 H16 80.6 . . ?
H14 C16 H16 109.5 . . ?
H15 C16 H16 109.5 . . ?
C13 C17 H17 109.5 . . ?
C13 C17 H18 109.5 . . ?
H17 C17 H18 109.5 . . ?
C13 C17 H19 109.5 . . ?
H17 C17 H19 109.5 . . ?
H18 C17 H19 109.5 . . ?
C15 C18 H20 109.5 . . ?
C15 C18 H21 109.5 . . ?
H20 C18 H21 109.5 . . ?
C15 C18 H22 109.5 . . ?
H20 C18 H22 109.5 . . ?
H21 C18 H22 109.5 . . ?
O3 C19 C20 120.7(5) . . ?
O3 C19 C24 121.2(5) . . ?
C20 C19 C24 118.0(5) . . ?
O3 C19 Sr2 38.4(3) . . ?
C20 C19 Sr2 97.2(4) . . ?
C24 C19 Sr2 133.7(4) . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 C25 120.2(5) . . ?
C19 C20 C25 119.4(5) . . ?
C20 C21 C22 121.3(6) . . ?
C20 C21 H23 119.4 . . ?
C22 C21 H23 119.4 . . ?
C23 C22 C21 117.3(6) . . ?
C23 C22 C26 121.6(6) . . ?
C21 C22 C26 121.1(6) . . ?
C24 C23 C22 122.7(6) . . ?
C24 C23 H24 118.6 . . ?
C22 C23 H24 118.6 . . ?
C23 C24 C19 120.1(6) . . ?
C23 C24 C27 120.9(6) . . ?
C19 C24 C27 119.0(6) . . ?
C20 C25 H25 109.5 . . ?
C20 C25 H26 109.5 . . ?
H25 C25 H26 109.5 . . ?
C20 C25 H27 109.5 . . ?
H25 C25 H27 109.5 . . ?
H26 C25 H27 109.5 . . ?
C22 C26 H28 109.5 . . ?
C22 C26 H29 109.5 . . ?
H28 C26 H29 109.5 . . ?
C22 C26 H30 109.5 . . ?
H28 C26 H30 109.5 . . ?
H29 C26 H30 109.5 . . ?
C24 C27 H31 109.5 . . ?
C24 C27 H32 109.5 . . ?
H31 C27 H32 109.5 . . ?
C24 C27 H33 109.5 . . ?
H31 C27 H33 109.5 . . ?
H32 C27 H33 109.5 . . ?
O4 C28 C29 105.4(5) . . ?
O4 C28 H34 110.7 . . ?
C29 C28 H34 110.7 . . ?
O4 C28 H35 110.7 . . ?
C29 C28 H35 110.7 . . ?
H34 C28 H35 108.8 . . ?
C30 C29 C28 104.4(5) . . ?
C30 C29 H36 110.9 . . ?
C28 C29 H36 110.9 . . ?
C30 C29 H37 110.9 . . ?
C28 C29 H37 110.9 . . ?
H36 C29 H37 108.9 . . ?
C31 C30 C29 105.1(5) . . ?
C31 C30 H38 110.7 . . ?
C29 C30 H38 110.7 . . ?
C31 C30 H39 110.7 . . ?
C29 C30 H39 110.7 . . ?
H38 C30 H39 108.8 . . ?
O4 C31 C30 105.6(5) . . ?
O4 C31 H40 110.6 . . ?
C30 C31 H40 110.6 . . ?
O4 C31 H41 110.6 . . ?
C30 C31 H41 110.6 . . ?
H40 C31 H41 108.8 . . ?
O5 C32 C33 104.3(4) . . ?
O5 C32 H42 110.9 . . ?
C33 C32 H42 110.9 . . ?
O5 C32 H43 110.9 . . ?
C33 C32 H43 110.9 . . ?
H42 C32 H43 108.9 . . ?
C34 C33 C32 104.5(5) . . ?
C34 C33 H44 110.9 . . ?
C32 C33 H44 110.9 . . ?
C34 C33 H45 110.9 . . ?
C32 C33 H45 110.9 . . ?
H44 C33 H45 108.9 . . ?
C35 C34 C33 105.0(5) . . ?
C35 C34 H46 110.7 . . ?
C33 C34 H46 110.7 . . ?
C35 C34 H47 110.7 . . ?
C33 C34 H47 110.7 . . ?
H46 C34 H47 108.8 . . ?
O5 C35 C34 105.5(5) . . ?
O5 C35 H48 110.6 . . ?
C34 C35 H48 110.6 . . ?
O5 C35 H49 110.6 . . ?
C34 C35 H49 110.6 . . ?
H48 C35 H49 108.8 . . ?
O6 C36 C37 106.5(6) . . ?
O6 C36 H50 110.4 . . ?
C37 C36 H50 110.4 . . ?
O6 C36 H51 110.4 . . ?
C37 C36 H51 110.4 . . ?
H50 C36 H51 108.6 . . ?
C38 C37 C36 103.0(6) . . ?
C38 C37 H52 111.2 . . ?
C36 C37 H52 111.2 . . ?
C38 C37 H53 111.2 . . ?
C36 C37 H53 111.2 . . ?
H52 C37 H53 109.1 . . ?
C37 C38 C39 101.0(5) . . ?
C37 C38 H54 111.6 . . ?
C39 C38 H54 111.6 . . ?
C37 C38 H55 111.6 . . ?
C39 C38 H55 111.6 . . ?
H54 C38 H55 109.4 . . ?
O6 C39 C38 106.3(5) . . ?
O6 C39 H56 110.5 . . ?
C38 C39 H56 110.5 . . ?
O6 C39 H57 110.5 . . ?
C38 C39 H57 110.5 . . ?
H56 C39 H57 108.7 . . ?
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 O3 2.516(4) 2_676 ?
Sr1 O3 2.516(4) . ?
Sr1 O2 2.529(4) 2_676 ?
Sr1 O2 2.529(4) . ?
Sr1 O1 2.616(4) 2_676 ?
Sr1 O1 2.616(4) . ?
Sr1 Sr2 3.5408(7) 2_676 ?
Sr1 Sr2 3.5408(8) . ?
O1 C1 1.352(7) . ?
O1 Sr2 2.408(4) . ?
C1 C6 1.393(8) . ?
C1 C2 1.415(8) . ?
Sr2 O2 2.445(4) . ?
Sr2 O3 2.458(4) . ?
Sr2 O4 2.597(4) . ?
Sr2 O5 2.613(4) . ?
Sr2 O6 2.684(4) . ?
Sr2 C19 3.371(6) . ?
Sr2 C16 3.372(6) . ?
O2 C10 1.351(7) . ?
C2 C3 1.362(8) . ?
C2 C7 1.520(8) . ?
O3 C19 1.354(6) . ?
C3 C4 1.391(8) . ?
C3 H1 0.9500 . ?
O4 C31 1.436(7) . ?
O4 C28 1.459(7) . ?
C4 C5 1.399(8) . ?
C4 C8 1.497(8) . ?
O5 C35 1.432(7) . ?
O5 C32 1.446(6) . ?
C5 C6 1.396(8) . ?
C5 H2 0.9500 . ?
O6 C36 1.431(8) . ?
O6 C39 1.462(7) . ?
C6 C9 1.504(8) . ?
C7 H3 0.9800 . ?
C7 H4 0.9800 . ?
C7 H5 0.9800 . ?
C8 H6 0.9800 . ?
C8 H7 0.9800 . ?
C8 H8 0.9800 . ?
C9 H9 0.9800 . ?
C9 H10 0.9800 . ?
C9 H11 0.9800 . ?
C10 C11 1.382(8) . ?
C10 C15 1.427(8) . ?
C11 C12 1.392(8) . ?
C11 C16 1.499(8) . ?
C12 C13 1.393(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(8) . ?
C13 C17 1.521(8) . ?
C14 C15 1.392(8) . ?
C14 H13 0.9500 . ?
C15 C18 1.506(8) . ?
C16 H14 0.9800 . ?
C16 H15 0.9800 . ?
C16 H16 0.9800 . ?
C17 H17 0.9800 . ?
C17 H18 0.9800 . ?
C17 H19 0.9800 . ?
C18 H20 0.9800 . ?
C18 H21 0.9800 . ?
C18 H22 0.9800 . ?
C19 C20 1.410(8) . ?
C19 C24 1.413(8) . ?
C20 C21 1.394(8) . ?
C20 C25 1.513(8) . ?
C21 C22 1.401(9) . ?
C21 H23 0.9500 . ?
C22 C23 1.395(9) . ?
C22 C26 1.525(8) . ?
C23 C24 1.370(8) . ?
C23 H24 0.9500 . ?
C24 C27 1.510(9) . ?
C25 H25 0.9800 . ?
C25 H26 0.9800 . ?
C25 H27 0.9800 . ?
C26 H28 0.9800 . ?
C26 H29 0.9800 . ?
C26 H30 0.9800 . ?
C27 H31 0.9800 . ?
C27 H32 0.9800 . ?
C27 H33 0.9800 . ?
C28 C29 1.533(9) . ?
C28 H34 0.9900 . ?
C28 H35 0.9900 . ?
C29 C30 1.516(9) . ?
C29 H36 0.9900 . ?
C29 H37 0.9900 . ?
C30 C31 1.509(9) . ?
C30 H38 0.9900 . ?
C30 H39 0.9900 . ?
C31 H40 0.9900 . ?
C31 H41 0.9900 . ?
C32 C33 1.571(8) . ?
C32 H42 0.9900 . ?
C32 H43 0.9900 . ?
C33 C34 1.516(8) . ?
C33 H44 0.9900 . ?
C33 H45 0.9900 . ?
C34 C35 1.510(8) . ?
C34 H46 0.9900 . ?
C34 H47 0.9900 . ?
C35 H48 0.9900 . ?
C35 H49 0.9900 . ?
C36 C37 1.529(9) . ?
C36 H50 0.9900 . ?
C36 H51 0.9900 . ?
C37 C38 1.511(10) . ?
C37 H52 0.9900 . ?
C37 H53 0.9900 . ?
C38 C39 1.511(9) . ?
C38 H54 0.9900 . ?
C38 H55 0.9900 . ?
C39 H56 0.9900 . ?
C39 H57 0.9900 . ?
