#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001517.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_7001517
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         'C52 H84 O12 Sr2'
_chemical_formula_sum            'C52 H84 O12 Sr2'
_chemical_formula_weight         1076.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.024(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1057(4)
_cell_length_b                   15.7854(4)
_cell_length_c                   22.3065(6)
_cell_measurement_temperature    123(2)
_cell_volume                     5525.2(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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60509
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.987
_exptl_absorpt_correction_T_max  0.7549
_exptl_absorpt_correction_T_min  0.7163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.067
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         12644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0313
_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)+(0.0333P)²+0.8057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                8823
_reflns_number_total             12644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903056e.txt
_cod_data_source_block           c:\monop2
_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_cell_volume        5525.2(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7001517
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.127890(12) 0.256920(11) 0.237830(8) 0.01449(5) Uani 1 1 d . . .
O1 O 0.06110(9) 0.33069(9) 0.30380(6) 0.0239(3) Uani 1 1 d . . .
C1 C 0.00796(14) 0.34600(13) 0.33962(9) 0.0200(5) Uani 1 1 d . . .
Sr2 Sr 0.372430(12) 0.286040(11) 0.257780(8) 0.01373(5) Uani 1 1 d . . .
O2 O 0.23224(9) 0.34577(9) 0.20411(6) 0.0205(3) Uani 1 1 d . . .
C2 C 0.03704(15) 0.37911(14) 0.39972(10) 0.0253(5) Uani 1 1 d . . .
O3 O 0.26806(9) 0.19515(9) 0.28951(6) 0.0201(3) Uani 1 1 d . . .
C3 C -0.02103(17) 0.39127(14) 0.43650(10) 0.0316(6) Uani 1 1 d . . .
H1 H -0.0006 0.4127 0.4769 0.038 Uiso 1 1 calc R . .
O4 O 0.44116(9) 0.21054(9) 0.19408(6) 0.0235(3) Uani 1 1 d . . .
C4 C -0.10711(17) 0.37374(15) 0.41725(11) 0.0337(6) Uani 1 1 d . . .
O5 O 0.01497(10) 0.30378(10) 0.14144(7) 0.0296(4) Uani 1 1 d . . .
C5 C -0.13488(15) 0.34459(14) 0.35747(11) 0.0299(6) Uani 1 1 d . . .
H2 H -0.1939 0.3335 0.3425 0.036 Uiso 1 1 calc R . .
O6 O -0.02693(11) 0.37264(14) 0.01059(7) 0.0521(6) Uani 1 1 d . . .
C6 C -0.08014(14) 0.33100(13) 0.31863(10) 0.0224(5) Uani 1 1 d . . .
O7 O 0.03552(9) 0.12378(9) 0.25363(6) 0.0230(3) Uani 1 1 d . . .
C7 C 0.12822(15) 0.40453(17) 0.42147(11) 0.0399(7) Uani 1 1 d . . .
H3 H 0.1333 0.4456 0.4550 0.060 Uiso 1 1 calc R . .
H4 H 0.1484 0.4302 0.3874 0.060 Uiso 1 1 calc R . .
H5 H 0.1627 0.3544 0.4363 0.060 Uiso 1 1 calc R . .
O8 O 0.11838(9) 0.12958(9) 0.16211(6) 0.0243(3) Uani 1 1 d . . .
C8 C -0.16786(19) 0.38681(17) 0.45874(13) 0.0543(9) Uani 1 1 d . . .
H6 H -0.1838 0.3317 0.4731 0.081 Uiso 1 1 calc R . .
H7 H -0.2191 0.4159 0.4360 0.081 Uiso 1 1 calc R . .
H8 H -0.1403 0.4212 0.4942 0.081 Uiso 1 1 calc R . .
O9 O 0.48201(9) 0.23872(9) 0.35609(6) 0.0242(3) Uani 1 1 d . . .
C9 C -0.11282(14) 0.30200(15) 0.25346(10) 0.0305(6) Uani 1 1 d . . .
H9 H -0.0956 0.3426 0.2253 0.046 Uiso 1 1 calc R . .
H10 H -0.1751 0.2984 0.2446 0.046 Uiso 1 1 calc R . .
H11 H -0.0891 0.2461 0.2480 0.046 Uiso 1 1 calc R . .
O10 O 0.52947(10) 0.13336(12) 0.47766(7) 0.0369(4) Uani 1 1 d . . .
C10 C 0.23439(12) 0.42051(13) 0.17585(9) 0.0173(4) Uani 1 1 d . . .
O11 O 0.38549(9) 0.41608(9) 0.33126(6) 0.0223(3) Uani 1 1 d . . .
C11 C 0.26121(13) 0.42545(13) 0.12015(9) 0.0188(5) Uani 1 1 d . . .
O12 O 0.46328(9) 0.41778(9) 0.23625(6) 0.0211(3) Uani 1 1 d . . .
C12 C 0.26356(13) 0.50345(13) 0.09174(9) 0.0206(5) Uani 1 1 d . . .
H12 H 0.2823 0.5059 0.0543 0.025 Uiso 1 1 calc R . .
C13 C 0.23959(13) 0.57773(14) 0.11610(9) 0.0215(5) Uani 1 1 d . . .
C14 C 0.21379(13) 0.57243(13) 0.17123(9) 0.0207(5) Uani 1 1 d . . .
H13 H 0.1974 0.6228 0.1888 0.025 Uiso 1 1 calc R . .
C15 C 0.21101(13) 0.49611(13) 0.20184(9) 0.0181(4) Uani 1 1 d . . .
C16 C 0.28596(14) 0.34631(14) 0.09085(10) 0.0245(5) Uani 1 1 d . . .
H14 H 0.3033 0.3611 0.0528 0.037 Uiso 1 1 calc R . .
H15 H 0.2372 0.3076 0.0814 0.037 Uiso 1 1 calc R . .
H16 H 0.3335 0.3187 0.1193 0.037 Uiso 1 1 calc R . .
C17 C 0.23955(15) 0.66075(14) 0.08255(10) 0.0297(5) Uani 1 1 d . . .
H17 H 0.2862 0.6610 0.0609 0.045 Uiso 1 1 calc R . .
H18 H 0.2474 0.7075 0.1122 0.045 Uiso 1 1 calc R . .
H19 H 0.1851 0.6677 0.0527 0.045 Uiso 1 1 calc R . .
C18 C 0.18537(14) 0.49351(14) 0.26249(9) 0.0257(5) Uani 1 1 d . . .
H20 H 0.1712 0.5508 0.2738 0.039 Uiso 1 1 calc R . .
H21 H 0.2326 0.4713 0.2942 0.039 Uiso 1 1 calc R . .
H22 H 0.1355 0.4567 0.2591 0.039 Uiso 1 1 calc R . .
C19 C 0.26561(12) 0.12202(13) 0.31973(9) 0.0175(4) Uani 1 1 d . . .
C20 C 0.28738(13) 0.04428(13) 0.29558(9) 0.0198(5) Uani 1 1 d . . .
C21 C 0.28418(13) -0.02974(14) 0.32872(10) 0.0221(5) Uani 1 1 d . . .
H23 H 0.2993 -0.0816 0.3124 0.027 Uiso 1 1 calc R . .
C22 C 0.25995(13) -0.03149(14) 0.38448(10) 0.0239(5) Uani 1 1 d . . .
C23 C 0.23822(13) 0.04496(14) 0.40700(10) 0.0231(5) Uani 1 1 d . . .
H24 H 0.2209 0.0454 0.4450 0.028 Uiso 1 1 calc R . .
C24 C 0.24068(13) 0.12118(13) 0.37640(9) 0.0197(5) Uani 1 1 d . . .
C25 C 0.31147(14) 0.04277(14) 0.23423(9) 0.0262(5) Uani 1 1 d . . .
H25 H 0.3270 -0.0151 0.2251 0.039 Uiso 1 1 calc R . .
H26 H 0.3601 0.0806 0.2354 0.039 Uiso 1 1 calc R . .
H27 H 0.2630 0.0618 0.2021 0.039 Uiso 1 1 calc R . .
C26 C 0.25906(15) -0.11231(15) 0.42048(11) 0.0342(6) Uani 1 1 d . . .
H31 H 0.3120 -0.1168 0.4522 0.051 Uiso 1 1 calc R . .
H32 H 0.2542 -0.1609 0.3926 0.051 Uiso 1 1 calc R . .
H33 H 0.2104 -0.1117 0.4400 0.051 Uiso 1 1 calc R . .
C27 C 0.21877(15) 0.20239(14) 0.40390(10) 0.0270(5) Uani 1 1 d . . .
H28 H 0.2048 0.1907 0.4436 0.041 Uiso 1 1 calc R . .
H29 H 0.1696 0.2286 0.3761 0.041 Uiso 1 1 calc R . .
H30 H 0.2676 0.2410 0.4099 0.041 Uiso 1 1 calc R . .
C28 C 0.49732(14) 0.19504(12) 0.16042(9) 0.0184(5) Uani 1 1 d . . .
C29 C 0.47223(14) 0.16005(13) 0.10053(9) 0.0212(5) Uani 1 1 d . . .
C30 C 0.53308(15) 0.14630(13) 0.06647(9) 0.0242(5) Uani 1 1 d . . .
H34 H 0.5152 0.1236 0.0262 0.029 Uiso 1 1 calc R . .
C31 C 0.61859(15) 0.16407(14) 0.08838(10) 0.0252(5) Uani 1 1 d . . .
C32 C 0.64288(14) 0.19604(13) 0.14774(10) 0.0242(5) Uani 1 1 d . . .
H35 H 0.7014 0.2078 0.1642 0.029 Uiso 1 1 calc R . .
C33 C 0.58478(14) 0.21153(13) 0.18392(9) 0.0206(5) Uani 1 1 d . . .
C34 C 0.38078(14) 0.13555(16) 0.07608(10) 0.0324(6) Uani 1 1 d . . .
H36 H 0.3765 0.0986 0.0402 0.049 Uiso 1 1 calc R . .
H37 H 0.3465 0.1866 0.0640 0.049 Uiso 1 1 calc R . .
H38 H 0.3597 0.1054 0.1081 0.049 Uiso 1 1 calc R . .
C35 C 0.68335(16) 0.14948(16) 0.04997(11) 0.0375(6) Uani 1 1 d . . .
H39 H 0.6619 0.1064 0.0187 0.056 Uiso 1 1 calc R . .
H40 H 0.7370 0.1300 0.0765 0.056 Uiso 1 1 calc R . .
H41 H 0.6932 0.2025 0.0298 0.056 Uiso 1 1 calc R . .
C36 C 0.61378(15) 0.24327(15) 0.24884(10) 0.0282(5) Uani 1 1 d . . .
H42 H 0.5852 0.2970 0.2532 0.042 Uiso 1 1 calc R . .
H43 H 0.6756 0.2521 0.2582 0.042 Uiso 1 1 calc R . .
H44 H 0.5994 0.2014 0.2774 0.042 Uiso 1 1 calc R . .
C37 C -0.05458(16) 0.25290(16) 0.10999(12) 0.0413(7) Uani 1 1 d . . .
H45 H -0.1080 0.2841 0.1066 0.062 Uiso 1 1 calc R . .
H46 H -0.0566 0.2004 0.1331 0.062 Uiso 1 1 calc R . .
H47 H -0.0468 0.2392 0.0687 0.062 Uiso 1 1 calc R . .
C38 C 0.01477(16) 0.38856(15) 0.11892(10) 0.0322(6) Uani 1 1 d . . .
H48 H 0.0535 0.4235 0.1500 0.039 Uiso 1 1 calc R . .
H49 H -0.0434 0.4123 0.1134 0.039 Uiso 1 1 calc R . .
C39 C 0.04203(15) 0.39448(17) 0.05904(11) 0.0371(6) Uani 1 1 d . . .
H50 H 0.0610 0.4529 0.0531 0.045 Uiso 1 1 calc R . .
H51 H 0.0904 0.3556 0.0595 0.045 Uiso 1 1 calc R . .
C40 C -0.00138(18) 0.3605(2) -0.04571(12) 0.0613(10) Uani 1 1 d . . .
H52 H 0.0281 0.4114 -0.0553 0.092 Uiso 1 1 calc R . .
H53 H -0.0517 0.3501 -0.0788 0.092 Uiso 1 1 calc R . .
H54 H 0.0372 0.3118 -0.0419 0.092 Uiso 1 1 calc R . .
C41 C 0.01691(14) 0.11316(14) 0.31298(10) 0.0262(5) Uani 1 1 d . . .
H55 H -0.0341 0.0779 0.3092 0.039 Uiso 1 1 calc R . .
H56 H 0.0068 0.1687 0.3297 0.039 Uiso 1 1 calc R . .
H57 H 0.0652 0.0856 0.3407 0.039 Uiso 1 1 calc R . .
C42 C 0.05902(14) 0.04507(13) 0.22990(10) 0.0256(5) Uani 1 1 d . . .
H58 H 0.0161 0.0011 0.2323 0.031 Uiso 1 1 calc R . .
H59 H 0.1149 0.0259 0.2545 0.031 Uiso 1 1 calc R . .
C43 C 0.06391(15) 0.05836(14) 0.16472(10) 0.0270(5) Uani 1 1 d . . .
H60 H 0.0871 0.0071 0.1488 0.032 Uiso 1 1 calc R . .
H61 H 0.0063 0.0693 0.1390 0.032 Uiso 1 1 calc R . .
C44 C 0.13949(16) 0.13708(17) 0.10368(10) 0.0376(6) Uani 1 1 d . . .
H62 H 0.1654 0.0841 0.0939 0.056 Uiso 1 1 calc R . .
H63 H 0.1799 0.1838 0.1048 0.056 Uiso 1 1 calc R . .
H64 H 0.0877 0.1485 0.0721 0.056 Uiso 1 1 calc R . .
C45 C 0.54977(15) 0.28581(15) 0.39407(11) 0.0322(6) Uani 1 1 d . . .
H65 H 0.5463 0.2806 0.4372 0.048 Uiso 1 1 calc R . .
H66 H 0.5449 0.3456 0.3819 0.048 Uiso 1 1 calc R . .
H67 H 0.6046 0.2635 0.3891 0.048 Uiso 1 1 calc R . .
C46 C 0.48628(15) 0.14984(14) 0.36873(10) 0.0261(5) Uani 1 1 d . . .
H68 H 0.5455 0.1303 0.3717 0.031 Uiso 1 1 calc R . .
H69 H 0.4492 0.1198 0.3338 0.031 Uiso 1 1 calc R . .
C47 C 0.45984(14) 0.12605(15) 0.42662(10) 0.0291(5) Uani 1 1 d . . .
H70 H 0.4131 0.1636 0.4324 0.035 Uiso 1 1 calc R . .
H71 H 0.4385 0.0670 0.4234 0.035 Uiso 1 1 calc R . .
C48 C 0.50350(17) 0.12283(18) 0.53368(11) 0.0420(7) Uani 1 1 d . . .
H72 H 0.4640 0.1683 0.5382 0.063 Uiso 1 1 calc R . .
H73 H 0.5535 0.1249 0.5681 0.063 Uiso 1 1 calc R . .
H74 H 0.4750 0.0680 0.5336 0.063 Uiso 1 1 calc R . .
C49 C 0.36794(16) 0.41339(16) 0.39105(10) 0.0338(6) Uani 1 1 d . . .
H75 H 0.4217 0.4121 0.4222 0.051 Uiso 1 1 calc R . .
H76 H 0.3347 0.3625 0.3949 0.051 Uiso 1 1 calc R . .
H77 H 0.3353 0.4638 0.3972 0.051 Uiso 1 1 calc R . .
C50 C 0.43684(14) 0.48795(13) 0.32419(10) 0.0235(5) Uani 1 1 d . . .
H78 H 0.4954 0.4801 0.3492 0.028 Uiso 1 1 calc R . .
H79 H 0.4127 0.5397 0.3387 0.028 Uiso 1 1 calc R . .
C51 C 0.43886(14) 0.49726(13) 0.25789(9) 0.0220(5) Uani 1 1 d . . .
H80 H 0.3819 0.5140 0.2337 0.026 Uiso 1 1 calc R . .
H81 H 0.4802 0.5417 0.2531 0.026 Uiso 1 1 calc R . .
C52 C 0.48569(14) 0.42608(14) 0.17804(9) 0.0234(5) Uani 1 1 d . . .
H82 H 0.4390 0.4537 0.1488 0.035 Uiso 1 1 calc R . .
H83 H 0.4960 0.3698 0.1626 0.035 Uiso 1 1 calc R . .
H84 H 0.5375 0.4604 0.1829 0.035 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
O1 Sr1 O2 110.95(5) . . ?
O1 Sr1 O3 113.83(5) . . ?
O2 Sr1 O3 75.62(4) . . ?
O1 Sr1 O5 92.52(5) . . ?
O2 Sr1 O5 89.05(5) . . ?
O3 Sr1 O5 152.78(5) . . ?
O1 Sr1 O8 146.00(5) . . ?
O2 Sr1 O8 100.83(5) . . ?
O3 Sr1 O8 85.00(5) . . ?
O5 Sr1 O8 75.81(5) . . ?
O1 Sr1 O7 87.66(5) . . ?
O2 Sr1 O7 161.34(5) . . ?
O3 Sr1 O7 96.06(4) . . ?
O5 Sr1 O7 91.53(5) . . ?
O8 Sr1 O7 61.38(4) . . ?
O1 Sr1 C19 108.74(5) . . ?
O2 Sr1 C19 96.76(5) . . ?
O3 Sr1 C19 21.30(5) . . ?
O5 Sr1 C19 154.01(5) . . ?
O8 Sr1 C19 78.22(5) . . ?
O7 Sr1 C19 75.07(5) . . ?
O1 Sr1 Sr2 118.03(4) . . ?
O2 Sr1 Sr2 38.34(3) . . ?
O3 Sr1 Sr2 37.30(3) . . ?
O5 Sr1 Sr2 124.36(4) . . ?
O8 Sr1 Sr2 94.32(3) . . ?
O7 Sr1 Sr2 131.63(3) . . ?
C19 Sr1 Sr2 58.52(3) . . ?
C1 O1 Sr1 158.89(14) . . ?
O1 C1 C6 120.67(18) . . ?
O1 C1 C2 121.3(2) . . ?
C6 C1 C2 118.00(19) . . ?
O4 Sr2 O3 109.38(5) . . ?
O4 Sr2 O2 113.98(5) . . ?
O3 Sr2 O2 75.65(4) . . ?
O4 Sr2 O9 92.42(5) . . ?
O3 Sr2 O9 88.13(5) . . ?
O2 Sr2 O9 152.29(5) . . ?
O4 Sr2 O11 143.96(5) . . ?
O3 Sr2 O11 104.16(4) . . ?
O2 Sr2 O11 86.56(5) . . ?
O9 Sr2 O11 75.65(5) . . ?
O4 Sr2 O12 86.15(5) . . ?
O3 Sr2 O12 164.13(4) . . ?
O2 Sr2 O12 95.37(4) . . ?
O9 Sr2 O12 94.64(5) . . ?
O11 Sr2 O12 61.70(4) . . ?
O4 Sr2 C10 110.20(5) . . ?
O3 Sr2 C10 96.70(5) . . ?
O2 Sr2 C10 21.32(5) . . ?
O9 Sr2 C10 153.53(5) . . ?
O11 Sr2 C10 77.94(5) . . ?
O12 Sr2 C10 74.10(5) . . ?
O4 Sr2 Sr1 118.70(4) . . ?
O3 Sr2 Sr1 38.34(3) . . ?
O2 Sr2 Sr1 37.33(3) . . ?
O9 Sr2 Sr1 122.74(3) . . ?
O11 Sr2 Sr1 95.81(3) . . ?
O12 Sr2 Sr1 131.19(3) . . ?
C10 Sr2 Sr1 58.39(3) . . ?
C10 O2 Sr1 138.11(12) . . ?
C10 O2 Sr2 116.24(12) . . ?
Sr1 O2 Sr2 104.33(5) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 C7 121.0(2) . . ?
C1 C2 C7 119.8(2) . . ?
C19 O3 Sr2 138.92(12) . . ?
C19 O3 Sr1 116.30(12) . . ?
Sr2 O3 Sr1 104.36(5) . . ?
C4 C3 C2 123.4(2) . . ?
C4 C3 H1 118.3 . . ?
C2 C3 H1 118.3 . . ?
C28 O4 Sr2 157.76(13) . . ?
C3 C4 C5 116.6(2) . . ?
C3 C4 C8 121.8(2) . . ?
C5 C4 C8 121.6(3) . . ?
C37 O5 C38 114.50(17) . . ?
C37 O5 Sr1 124.99(14) . . ?
C38 O5 Sr1 120.30(13) . . ?
C6 C5 C4 122.7(2) . . ?
C6 C5 H2 118.6 . . ?
C4 C5 H2 118.6 . . ?
C39 O6 C40 112.11(19) . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 C9 121.3(2) . . ?
C1 C6 C9 118.65(19) . . ?
C41 O7 C42 111.56(16) . . ?
C41 O7 Sr1 117.24(12) . . ?
C42 O7 Sr1 115.86(11) . . ?
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 . . ?
C44 O8 C43 112.11(16) . . ?
C44 O8 Sr1 122.51(13) . . ?
C43 O8 Sr1 121.65(11) . . ?
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 . . ?
C46 O9 C45 113.39(16) . . ?
C46 O9 Sr2 116.25(12) . . ?
C45 O9 Sr2 129.33(13) . . ?
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 . . ?
C47 O10 C48 111.33(17) . . ?
O2 C10 C11 120.62(18) . . ?
O2 C10 C15 120.79(18) . . ?
C11 C10 C15 118.58(19) . . ?
O2 C10 Sr2 42.44(9) . . ?
C11 C10 Sr2 102.80(13) . . ?
C15 C10 Sr2 121.50(13) . . ?
C49 O11 C50 111.57(16) . . ?
C49 O11 Sr2 124.08(13) . . ?
C50 O11 Sr2 121.41(11) . . ?
C12 C11 C10 119.83(19) . . ?
C12 C11 C16 120.04(19) . . ?
C10 C11 C16 120.12(19) . . ?
C52 O12 C51 111.77(15) . . ?
C52 O12 Sr2 119.97(12) . . ?
C51 O12 Sr2 114.98(11) . . ?
C13 C12 C11 122.2(2) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 117.59(19) . . ?
C12 C13 C17 120.68(19) . . ?
C14 C13 C17 121.7(2) . . ?
C13 C14 C15 122.5(2) . . ?
C13 C14 H13 118.8 . . ?
C15 C14 H13 118.8 . . ?
C14 C15 C10 119.26(19) . . ?
C14 C15 C18 120.80(19) . . ?
C10 C15 C18 119.93(18) . . ?
C11 C16 H14 109.5 . . ?
C11 C16 H15 109.5 . . ?
H14 C16 H15 109.5 . . ?
C11 C16 H16 109.5 . . ?
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 C24 120.33(19) . . ?
O3 C19 C20 121.11(18) . . ?
C24 C19 C20 118.55(19) . . ?
O3 C19 Sr1 42.40(9) . . ?
C24 C19 Sr1 102.12(13) . . ?
C20 C19 Sr1 122.69(13) . . ?
C21 C20 C19 118.97(19) . . ?
C21 C20 C25 121.2(2) . . ?
C19 C20 C25 119.78(19) . . ?
C22 C21 C20 123.1(2) . . ?
C22 C21 H23 118.5 . . ?
C20 C21 H23 118.5 . . ?
C23 C22 C21 117.0(2) . . ?
C23 C22 C26 120.7(2) . . ?
C21 C22 C26 122.2(2) . . ?
C22 C23 C24 122.7(2) . . ?
C22 C23 H24 118.6 . . ?
C24 C23 H24 118.6 . . ?
C23 C24 C19 119.6(2) . . ?
C23 C24 C27 120.34(19) . . ?
C19 C24 C27 120.02(19) . . ?
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 H31 109.5 . . ?
C22 C26 H32 109.5 . . ?
H31 C26 H32 109.5 . . ?
C22 C26 H33 109.5 . . ?
H31 C26 H33 109.5 . . ?
H32 C26 H33 109.5 . . ?
C24 C27 H28 109.5 . . ?
C24 C27 H29 109.5 . . ?
H28 C27 H29 109.5 . . ?
C24 C27 H30 109.5 . . ?
H28 C27 H30 109.5 . . ?
H29 C27 H30 109.5 . . ?
O4 C28 C33 120.53(18) . . ?
O4 C28 C29 121.4(2) . . ?
C33 C28 C29 118.05(18) . . ?
C30 C29 C28 119.4(2) . . ?
C30 C29 C34 121.17(19) . . ?
C28 C29 C34 119.38(19) . . ?
C31 C30 C29 123.1(2) . . ?
C31 C30 H34 118.5 . . ?
C29 C30 H34 118.5 . . ?
C30 C31 C32 117.07(19) . . ?
C30 C31 C35 122.0(2) . . ?
C32 C31 C35 121.0(2) . . ?
C33 C32 C31 122.4(2) . . ?
C33 C32 H35 118.8 . . ?
C31 C32 H35 118.8 . . ?
C32 C33 C28 119.9(2) . . ?
C32 C33 C36 121.0(2) . . ?
C28 C33 C36 119.10(19) . . ?
C29 C34 H36 109.5 . . ?
C29 C34 H37 109.5 . . ?
H36 C34 H37 109.5 . . ?
C29 C34 H38 109.5 . . ?
H36 C34 H38 109.5 . . ?
H37 C34 H38 109.5 . . ?
C31 C35 H39 109.5 . . ?
C31 C35 H40 109.5 . . ?
H39 C35 H40 109.5 . . ?
C31 C35 H41 109.5 . . ?
H39 C35 H41 109.5 . . ?
H40 C35 H41 109.5 . . ?
C33 C36 H42 109.5 . . ?
C33 C36 H43 109.5 . . ?
H42 C36 H43 109.5 . . ?
C33 C36 H44 109.5 . . ?
H42 C36 H44 109.5 . . ?
H43 C36 H44 109.5 . . ?
O5 C37 H45 109.5 . . ?
O5 C37 H46 109.5 . . ?
H45 C37 H46 109.5 . . ?
O5 C37 H47 109.5 . . ?
H45 C37 H47 109.5 . . ?
H46 C37 H47 109.5 . . ?
O5 C38 C39 113.2(2) . . ?
O5 C38 H48 108.9 . . ?
C39 C38 H48 108.9 . . ?
O5 C38 H49 108.9 . . ?
C39 C38 H49 108.9 . . ?
H48 C38 H49 107.8 . . ?
O6 C39 C38 109.27(19) . . ?
O6 C39 H50 109.8 . . ?
C38 C39 H50 109.8 . . ?
O6 C39 H51 109.8 . . ?
C38 C39 H51 109.8 . . ?
H50 C39 H51 108.3 . . ?
O6 C40 H52 109.5 . . ?
O6 C40 H53 109.5 . . ?
H52 C40 H53 109.5 . . ?
O6 C40 H54 109.5 . . ?
H52 C40 H54 109.5 . . ?
H53 C40 H54 109.5 . . ?
O7 C41 H55 109.5 . . ?
O7 C41 H56 109.5 . . ?
H55 C41 H56 109.5 . . ?
O7 C41 H57 109.5 . . ?
H55 C41 H57 109.5 . . ?
H56 C41 H57 109.5 . . ?
O7 C42 C43 108.35(17) . . ?
O7 C42 H58 110.0 . . ?
C43 C42 H58 110.0 . . ?
O7 C42 H59 110.0 . . ?
C43 C42 H59 110.0 . . ?
H58 C42 H59 108.4 . . ?
O8 C43 C42 108.50(17) . . ?
O8 C43 H60 110.0 . . ?
C42 C43 H60 110.0 . . ?
O8 C43 H61 110.0 . . ?
C42 C43 H61 110.0 . . ?
H60 C43 H61 108.4 . . ?
O8 C44 H62 109.5 . . ?
O8 C44 H63 109.5 . . ?
H62 C44 H63 109.5 . . ?
O8 C44 H64 109.5 . . ?
H62 C44 H64 109.5 . . ?
H63 C44 H64 109.5 . . ?
O9 C45 H65 109.5 . . ?
O9 C45 H66 109.5 . . ?
H65 C45 H66 109.5 . . ?
O9 C45 H67 109.5 . . ?
H65 C45 H67 109.5 . . ?
H66 C45 H67 109.5 . . ?
O9 C46 C47 113.97(18) . . ?
O9 C46 H68 108.8 . . ?
C47 C46 H68 108.8 . . ?
O9 C46 H69 108.8 . . ?
C47 C46 H69 108.8 . . ?
H68 C46 H69 107.7 . . ?
O10 C47 C46 110.29(18) . . ?
O10 C47 H70 109.6 . . ?
C46 C47 H70 109.6 . . ?
O10 C47 H71 109.6 . . ?
C46 C47 H71 109.6 . . ?
H70 C47 H71 108.1 . . ?
O10 C48 H72 109.5 . . ?
O10 C48 H73 109.5 . . ?
H72 C48 H73 109.5 . . ?
O10 C48 H74 109.5 . . ?
H72 C48 H74 109.5 . . ?
H73 C48 H74 109.5 . . ?
O11 C49 H75 109.5 . . ?
O11 C49 H76 109.5 . . ?
H75 C49 H76 109.5 . . ?
O11 C49 H77 109.5 . . ?
H75 C49 H77 109.5 . . ?
H76 C49 H77 109.5 . . ?
O11 C50 C51 109.18(17) . . ?
O11 C50 H78 109.8 . . ?
C51 C50 H78 109.8 . . ?
O11 C50 H79 109.8 . . ?
C51 C50 H79 109.8 . . ?
H78 C50 H79 108.3 . . ?
O12 C51 C50 108.46(17) . . ?
O12 C51 H80 110.0 . . ?
C50 C51 H80 110.0 . . ?
O12 C51 H81 110.0 . . ?
C50 C51 H81 110.0 . . ?
H80 C51 H81 108.4 . . ?
O12 C52 H82 109.5 . . ?
O12 C52 H83 109.5 . . ?
H82 C52 H83 109.5 . . ?
O12 C52 H84 109.5 . . ?
H82 C52 H84 109.5 . . ?
H83 C52 H84 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 O1 2.3221(14) . ?
Sr1 O2 2.4346(14) . ?
Sr1 O3 2.4906(14) . ?
Sr1 O5 2.5914(15) . ?
Sr1 O8 2.6077(14) . ?
Sr1 O7 2.6440(14) . ?
Sr1 C19 3.311(2) . ?
Sr1 Sr2 3.8899(3) . ?
O1 C1 1.318(2) . ?
C1 C6 1.410(3) . ?
C1 C2 1.417(3) . ?
Sr2 O4 2.3181(14) . ?
Sr2 O3 2.4334(14) . ?
Sr2 O2 2.4904(14) . ?
Sr2 O9 2.5956(14) . ?
Sr2 O11 2.6056(14) . ?
Sr2 O12 2.6482(14) . ?
Sr2 C10 3.310(2) . ?
O2 C10 1.342(2) . ?
C2 C3 1.389(3) . ?
C2 C7 1.494(3) . ?
O3 C19 1.342(2) . ?
C3 C4 1.384(3) . ?
C3 H1 0.9500 . ?
O4 C28 1.322(2) . ?
C4 C5 1.386(3) . ?
C4 C8 1.505(3) . ?
O5 C37 1.428(3) . ?
O5 C38 1.429(3) . ?
C5 C6 1.385(3) . ?
C5 H2 0.9500 . ?
O6 C39 1.407(3) . ?
O6 C40 1.420(3) . ?
C6 C9 1.502(3) . ?
O7 C41 1.432(2) . ?
O7 C42 1.434(2) . ?
C7 H3 0.9800 . ?
C7 H4 0.9800 . ?
C7 H5 0.9800 . ?
O8 C44 1.424(2) . ?
O8 C43 1.435(2) . ?
C8 H6 0.9800 . ?
C8 H7 0.9800 . ?
C8 H8 0.9800 . ?
O9 C46 1.430(2) . ?
O9 C45 1.430(3) . ?
C9 H9 0.9800 . ?
C9 H10 0.9800 . ?
C9 H11 0.9800 . ?
O10 C47 1.411(3) . ?
O10 C48 1.414(3) . ?
C10 C11 1.407(3) . ?
C10 C15 1.414(3) . ?
O11 C49 1.425(2) . ?
O11 C50 1.433(2) . ?
C11 C12 1.389(3) . ?
C11 C16 1.505(3) . ?
O12 C52 1.430(2) . ?
O12 C51 1.431(2) . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(3) . ?
C13 C17 1.509(3) . ?
C14 C15 1.390(3) . ?
C14 H13 0.9500 . ?
C15 C18 1.501(3) . ?
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 C24 1.410(3) . ?
C19 C20 1.416(3) . ?
C20 C21 1.390(3) . ?
C20 C25 1.504(3) . ?
C21 C22 1.385(3) . ?
C21 H23 0.9500 . ?
C22 C23 1.382(3) . ?
C22 C26 1.509(3) . ?
C23 C24 1.388(3) . ?
C23 H24 0.9500 . ?
C24 C27 1.497(3) . ?
C25 H25 0.9800 . ?
C25 H26 0.9800 . ?
C25 H27 0.9800 . ?
C26 H31 0.9800 . ?
C26 H32 0.9800 . ?
C26 H33 0.9800 . ?
C27 H28 0.9800 . ?
C27 H29 0.9800 . ?
C27 H30 0.9800 . ?
C28 C33 1.412(3) . ?
C28 C29 1.418(3) . ?
C29 C30 1.386(3) . ?
C29 C34 1.501(3) . ?
C30 C31 1.382(3) . ?
C30 H34 0.9500 . ?
C31 C32 1.388(3) . ?
C31 C35 1.509(3) . ?
C32 C33 1.388(3) . ?
C32 H35 0.9500 . ?
C33 C36 1.504(3) . ?
C34 H36 0.9800 . ?
C34 H37 0.9800 . ?
C34 H38 0.9800 . ?
C35 H39 0.9800 . ?
C35 H40 0.9800 . ?
C35 H41 0.9800 . ?
C36 H42 0.9800 . ?
C36 H43 0.9800 . ?
C36 H44 0.9800 . ?
C37 H45 0.9800 . ?
C37 H46 0.9800 . ?
C37 H47 0.9800 . ?
C38 C39 1.500(3) . ?
C38 H48 0.9900 . ?
C38 H49 0.9900 . ?
C39 H50 0.9900 . ?
C39 H51 0.9900 . ?
C40 H52 0.9800 . ?
C40 H53 0.9800 . ?
C40 H54 0.9800 . ?
C41 H55 0.9800 . ?
C41 H56 0.9800 . ?
C41 H57 0.9800 . ?
C42 C43 1.489(3) . ?
C42 H58 0.9900 . ?
C42 H59 0.9900 . ?
C43 H60 0.9900 . ?
C43 H61 0.9900 . ?
C44 H62 0.9800 . ?
C44 H63 0.9800 . ?
C44 H64 0.9800 . ?
C45 H65 0.9800 . ?
C45 H66 0.9800 . ?
C45 H67 0.9800 . ?
C46 C47 1.496(3) . ?
C46 H68 0.9900 . ?
C46 H69 0.9900 . ?
C47 H70 0.9900 . ?
C47 H71 0.9900 . ?
C48 H72 0.9800 . ?
C48 H73 0.9800 . ?
C48 H74 0.9800 . ?
C49 H75 0.9800 . ?
C49 H76 0.9800 . ?
C49 H77 0.9800 . ?
C50 C51 1.494(3) . ?
C50 H78 0.9900 . ?
C50 H79 0.9900 . ?
C51 H80 0.9900 . ?
C51 H81 0.9900 . ?
C52 H82 0.9800 . ?
C52 H83 0.9800 . ?
C52 H84 0.9800 . ?
