#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/39/7003931.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_7003931
loop_
_publ_author_name
'Seisenbaeva, Gulaim A.'
'Kessler, Vadim G.'
'Pazik, Robert'
'Strek, Wieslaw'
_publ_section_title
;
 Heteroleptic metal alkoxide “oxoclusters” as molecular
 models for the sol--gel synthesis of perovskite nanoparticles for
 bio-imaging applications
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              3412
_journal_page_last               3421
_journal_paper_doi               10.1039/b801351a
_journal_year                    2008
_chemical_formula_sum            'C123.6 H233.2 O39.6 Sr3 Zr6'
_chemical_formula_weight         3153.67
_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                101.907(4)
_cell_angle_beta                 109.920(5)
_cell_angle_gamma                108.296(4)
_cell_formula_units_Z            1
_cell_length_a                   16.506(4)
_cell_length_b                   16.682(4)
_cell_length_c                   17.581(4)
_cell_measurement_reflns_used    998(I>10sigma(I))
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      1.37
_cell_volume                     4046.4(17)
_computing_cell_refinement       'Bruker SAINTPLUS'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTPLUS'
_computing_molecular_graphics    'Bruker SHELXTL-NT'
_computing_publication_material  'Bruker SHELXTL-NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART CCD 1k'
_diffrn_measurement_method       'Bruker SMART'
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.1809
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21526
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  0.5383
_exptl_absorpt_correction_T_min  0.4842
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         15424
_refine_ls_number_restraints     843
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0699
_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)+(0.0352P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                6396
_reflns_number_total             15424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801351a.txt
_cod_data_source_block           srzrme1m
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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        4046.3(16)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C123.60 H233.20 O39.60 Sr3 Zr6'
_cod_database_code               7003931
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 0.0000 0.5000 0.0404(3) Uani 1 2 d SDU . .
Zr1 Zr 0.53595(5) -0.15661(5) 0.33908(5) 0.0444(2) Uani 1 1 d U . .
Zr2 Zr 0.35634(5) -0.25137(5) 0.40001(5) 0.0473(2) Uani 1 1 d U . .
Zr3 Zr 0.32504(5) -0.12315(5) 0.26494(5) 0.0466(2) Uani 1 1 d U . .
Sr2 Sr 0.30609(6) -0.35750(6) 0.15809(6) 0.0712(3) Uani 1 1 d DU . .
O1 O 0.4219(3) -0.1468(3) 0.3631(3) 0.0389(10) Uani 1 1 d U . .
O2 O 0.3748(3) -0.0052(3) 0.3605(3) 0.0492(13) Uani 1 1 d U . .
O3 O 0.4466(3) -0.1191(3) 0.2420(3) 0.0508(12) Uani 1 1 d U . .
O4 O 0.4089(3) -0.1493(3) 0.5127(3) 0.0455(12) Uani 1 1 d U . .
O5 O 0.2534(4) -0.2324(3) 0.1491(3) 0.0618(14) Uani 1 1 d U . .
O6 O 0.6118(3) -0.0429(3) 0.4450(3) 0.0475(12) Uani 1 1 d U . .
O7 O 0.4867(4) -0.2694(3) 0.2335(3) 0.0624(14) Uani 1 1 d U . .
O8 O 0.2943(4) -0.3718(3) 0.2985(4) 0.0677(14) Uani 1 1 d U . .
O9 O 0.2535(3) -0.2230(3) 0.3083(3) 0.0560(12) Uani 1 1 d U . .
O10 O 0.4855(4) -0.2541(3) 0.3958(3) 0.0590(13) Uani 1 1 d U . .
O11 O 0.6610(4) -0.1857(3) 0.3908(3) 0.0623(15) Uani 1 1 d U . .
O12 O 0.3251(4) -0.0404(3) 0.1840(3) 0.0580(14) Uani 1 1 d U . .
O13 O 0.6343(4) -0.0858(3) 0.2921(3) 0.0576(14) Uani 1 1 d U . .
O14 O 0.3908(4) -0.3276(3) 0.4845(4) 0.0631(15) Uani 1 1 d U . .
O15 O 0.2332(4) -0.2995(4) 0.4269(4) 0.0640(15) Uani 1 1 d U . .
O16 O 0.1887(4) -0.1100(4) 0.2324(3) 0.0645(15) Uani 1 1 d U . .
O17 O 0.1273(5) -0.4719(5) 0.0823(5) 0.130(3) Uani 1 1 d U . .
O18 O 0.3238(5) -0.4915(4) 0.1057(5) 0.113(2) Uani 1 1 d U . .
O19 O 0.2886(6) -0.3768(6) 0.0129(5) 0.142(3) Uani 1 1 d U . .
C6 C 0.7091(5) 0.0173(5) 0.4905(5) 0.069(3) Uani 1 1 d DU . .
H6A H 0.7445 -0.0046 0.4650 0.103 Uiso 1 1 calc R . .
H6B H 0.7319 0.0213 0.5498 0.103 Uiso 1 1 calc R . .
H6C H 0.7168 0.0758 0.4875 0.103 Uiso 1 1 calc R . .
C34 C 0.2720(7) -0.0066(6) 0.1455(5) 0.068(2) Uani 1 1 d U . .
C2 C 0.3564(5) 0.0738(5) 0.3687(5) 0.061(2) Uani 1 1 d DU . .
H2A H 0.3093 0.0669 0.3143 0.092 Uiso 1 1 calc R . .
H2B H 0.4138 0.1255 0.3852 0.092 Uiso 1 1 calc R . .
H2C H 0.3336 0.0820 0.4119 0.092 Uiso 1 1 calc R . .
C24 C 0.7173(6) -0.0709(6) 0.3013(5) 0.058(2) Uani 1 1 d U . .
C4 C 0.4075(6) -0.1415(5) 0.5949(5) 0.067(2) Uani 1 1 d DU . .
H4A H 0.3722 -0.2000 0.5939 0.101 Uiso 1 1 calc R . .
H4B H 0.3782 -0.1021 0.6067 0.101 Uiso 1 1 calc R . .
H4C H 0.4713 -0.1172 0.6391 0.101 Uiso 1 1 calc R . .
C44 C 0.2121(7) -0.3387(6) 0.4766(6) 0.071(2) Uani 1 1 d U . .
C3 C 0.4494(6) -0.1241(6) 0.1621(5) 0.071(3) Uani 1 1 d U . .
H3A H 0.4043 -0.1046 0.1298 0.106 Uiso 1 1 calc R . .
H3B H 0.4338 -0.1852 0.1302 0.106 Uiso 1 1 calc R . .
H3C H 0.5119 -0.0859 0.1719 0.106 Uiso 1 1 calc R . .
C22 C 0.7418(7) -0.1632(6) 0.3905(6) 0.068(2) Uani 1 1 d U . .
C7 C 0.5340(5) -0.3058(6) 0.1904(6) 0.092(3) Uani 1 1 d DU . .
H7A H 0.6012 -0.2700 0.2213 0.138 Uiso 1 1 calc R . .
H7B H 0.5121 -0.3051 0.1326 0.138 Uiso 1 1 calc R . .
H7C H 0.5203 -0.3667 0.1885 0.138 Uiso 1 1 calc R . .
C33 C 0.1834(7) -0.0215(7) 0.1472(6) 0.083(3) Uani 1 1 d U . .
H33A H 0.1469 0.0036 0.1162 0.099 Uiso 1 1 calc R . .
C42 C 0.3554(8) -0.3666(6) 0.5276(6) 0.071(2) Uani 1 1 d U . .
C32 C 0.1489(7) -0.0688(7) 0.1897(6) 0.080(3) Uani 1 1 d U . .
C23 C 0.7698(6) -0.1097(6) 0.3469(6) 0.077(3) Uani 1 1 d U . .
H23A H 0.8292 -0.0984 0.3481 0.092 Uiso 1 1 calc R . .
C43 C 0.2688(8) -0.3728(6) 0.5240(6) 0.084(3) Uani 1 1 d U . .
H43A H 0.2467 -0.4030 0.5567 0.101 Uiso 1 1 calc R . .
C25 C 0.7579(7) -0.0111(7) 0.2593(7) 0.082(3) Uani 1 1 d U . .
C9 C 0.1523(5) -0.2801(6) 0.2652(6) 0.094(3) Uani 1 1 d U . .
H9A H 0.1204 -0.2545 0.2272 0.142 Uiso 1 1 calc R . .
H9B H 0.1283 -0.2842 0.3075 0.142 Uiso 1 1 calc R . .
H9C H 0.1413 -0.3392 0.2322 0.142 Uiso 1 1 calc R . .
C10 C 0.5097(7) -0.3282(5) 0.3953(6) 0.091(3) Uani 1 1 d U . .
H10A H 0.4805 -0.3624 0.4239 0.137 Uiso 1 1 calc R . .
H10B H 0.5773 -0.3067 0.4250 0.137 Uiso 1 1 calc R . .
H10C H 0.4877 -0.3658 0.3367 0.137 Uiso 1 1 calc R . .
C53 C 0.3134(10) -0.5062(11) -0.0326(9) 0.157(5) Uani 1 1 d U . .
H53A H 0.3171 -0.5430 -0.0777 0.188 Uiso 1 1 calc R . .
C35 C 0.3073(9) 0.0474(8) 0.0963(7) 0.099(3) Uani 1 1 d U . .
C21 C 0.8050(8) -0.2013(8) 0.4419(8) 0.103(3) Uani 1 1 d U . .
C45 C 0.1158(8) -0.3487(8) 0.4761(8) 0.101(3) Uani 1 1 d U . .
C41 C 0.4162(10) -0.4029(8) 0.5845(8) 0.108(3) Uani 1 1 d U . .
C451 C 0.0386(7) -0.4268(8) 0.3954(9) 0.179(6) Uani 1 1 d U . .
H45A H 0.0454 -0.4815 0.3978 0.268 Uiso 1 1 calc R . .
H45B H 0.0440 -0.4160 0.3454 0.268 Uiso 1 1 calc R . .
H45C H -0.0223 -0.4325 0.3920 0.268 Uiso 1 1 calc R . .
C54 C 0.2921(11) -0.4366(12) -0.0471(9) 0.168(5) Uani 1 1 d DU . .
C251 C 0.7112(8) 0.0504(7) 0.2449(8) 0.137(4) Uani 1 1 d U . .
H25A H 0.6440 0.0158 0.2118 0.206 Uiso 1 1 calc R . .
H25B H 0.7354 0.0851 0.2140 0.206 Uiso 1 1 calc R . .
H25C H 0.7239 0.0902 0.2996 0.206 Uiso 1 1 calc R . .
C31 C 0.0541(8) -0.0788(10) 0.1907(8) 0.124(4) Uani 1 1 d U . .
C51 C 0.3489(10) -0.6132(9) 0.0366(10) 0.180(6) Uani 1 1 d DU . .
C351 C 0.3214(10) -0.0133(9) 0.0268(8) 0.173(6) Uani 1 1 d U . .
H35A H 0.3632 -0.0385 0.0540 0.260 Uiso 1 1 calc R . .
H35B H 0.3485 0.0221 -0.0021 0.260 Uiso 1 1 calc R . .
H35C H 0.2612 -0.0611 -0.0144 0.260 Uiso 1 1 calc R . .
C252 C 0.8639(7) 0.0474(8) 0.3138(8) 0.164(5) Uani 1 1 d U . .
H25D H 0.8966 0.0095 0.3244 0.247 Uiso 1 1 calc R . .
H25E H 0.8740 0.0863 0.3679 0.247 Uiso 1 1 calc R . .
H25F H 0.8877 0.0832 0.2835 0.247 Uiso 1 1 calc R . .
C352 C 0.2392(10) 0.0854(9) 0.0484(9) 0.187(6) Uani 1 1 d U . .
H35D H 0.2275 0.1225 0.0892 0.280 Uiso 1 1 calc R . .
H35E H 0.1804 0.0364 0.0062 0.280 Uiso 1 1 calc R . .
H35F H 0.2675 0.1209 0.0201 0.280 Uiso 1 1 calc R . .
C411 C 0.5171(9) -0.3476(9) 0.6187(8) 0.169(5) Uani 1 1 d U . .
H41A H 0.5522 -0.3730 0.6540 0.253 Uiso 1 1 calc R . .
H41B H 0.5317 -0.2876 0.6529 0.253 Uiso 1 1 calc R . .
H41C H 0.5340 -0.3455 0.5718 0.253 Uiso 1 1 calc R . .
C452 C 0.1098(9) -0.3655(11) 0.5559(9) 0.194(6) Uani 1 1 d U . .
H45D H 0.1180 -0.4195 0.5584 0.291 Uiso 1 1 calc R . .
H45E H 0.0489 -0.3722 0.5533 0.291 Uiso 1 1 calc R . .
H45F H 0.1586 -0.3154 0.6065 0.291 Uiso 1 1 calc R . .
C353 C 0.4013(11) 0.1216(9) 0.1585(9) 0.238(8) Uani 1 1 d U . .
H35G H 0.3939 0.1602 0.2019 0.358 Uiso 1 1 calc R . .
H35H H 0.4274 0.1560 0.1284 0.358 Uiso 1 1 calc R . .
H35I H 0.4434 0.0965 0.1855 0.358 Uiso 1 1 calc R . .
C511 C 0.4284(14) -0.5918(12) 0.1216(10) 0.363(14) Uani 1 1 d DU . .
H51A H 0.4419 -0.6437 0.1222 0.544 Uiso 1 1 calc R . .
H51B H 0.4105 -0.5756 0.1671 0.544 Uiso 1 1 calc R . .
H51C H 0.4838 -0.5423 0.1301 0.544 Uiso 1 1 calc R . .
C17 C 0.0839(10) -0.5580(9) 0.0486(13) 0.291(13) Uani 1 1 d U . .
H17A H 0.0169 -0.5756 0.0281 0.437 Uiso 1 1 calc R . .
H17B H 0.1050 -0.5839 0.0913 0.437 Uiso 1 1 calc R . .
H17C H 0.0974 -0.5789 0.0012 0.437 Uiso 1 1 calc R . .
C453 C 0.1040(8) -0.2616(8) 0.4743(10) 0.166(5) Uani 1 1 d U . .
H45G H 0.0436 -0.2677 0.4728 0.250 Uiso 1 1 calc R . .
H45H H 0.1074 -0.2501 0.4239 0.250 Uiso 1 1 calc R . .
H45I H 0.1537 -0.2123 0.5251 0.250 Uiso 1 1 calc R . .
C412 C 0.3929(10) -0.4957(8) 0.5262(9) 0.193(6) Uani 1 1 d U . .
H41D H 0.4296 -0.5222 0.5584 0.290 Uiso 1 1 calc R . .
H41E H 0.4077 -0.4905 0.4786 0.290 Uiso 1 1 calc R . .
H41F H 0.3266 -0.5331 0.5046 0.290 Uiso 1 1 calc R . .
C211 C 0.9077(8) -0.1550(10) 0.4628(11) 0.238(8) Uani 1 1 d U . .
H21A H 0.9429 -0.1816 0.4964 0.357 Uiso 1 1 calc R . .
H21B H 0.9312 -0.0921 0.4952 0.357 Uiso 1 1 calc R . .
H21C H 0.9147 -0.1614 0.4102 0.357 Uiso 1 1 calc R . .
C311 C 0.0520(9) -0.0864(11) 0.2730(9) 0.190(6) Uani 1 1 d U . .
H31A H -0.0085 -0.0925 0.2710 0.284 Uiso 1 1 calc R . .
H31B H 0.1012 -0.0333 0.3205 0.284 Uiso 1 1 calc R . .
H31C H 0.0621 -0.1385 0.2806 0.284 Uiso 1 1 calc R . .
C253 C 0.7448(11) -0.0699(9) 0.1770(8) 0.193(6) Uani 1 1 d U . .
H25G H 0.6784 -0.1072 0.1415 0.289 Uiso 1 1 calc R . .
H25H H 0.7779 -0.1074 0.1883 0.289 Uiso 1 1 calc R . .
H25I H 0.7694 -0.0336 0.1474 0.289 Uiso 1 1 calc R . .
C512 C 0.2600(13) -0.6838(10) 0.0251(16) 0.422(15) Uani 1 1 d DU . .
H51D H 0.2684 -0.7381 0.0255 0.634 Uiso 1 1 calc R . .
H51E H 0.2095 -0.6954 -0.0291 0.634 Uiso 1 1 calc R . .
H51F H 0.2446 -0.6636 0.0713 0.634 Uiso 1 1 calc R . .
C212 C 0.7710(9) -0.2975(8) 0.3974(10) 0.209(7) Uani 1 1 d U . .
H21D H 0.7065 -0.3280 0.3875 0.314 Uiso 1 1 calc R . .
H21E H 0.8098 -0.3207 0.4323 0.314 Uiso 1 1 calc R . .
H21F H 0.7745 -0.3072 0.3431 0.314 Uiso 1 1 calc R . .
C413 C 0.3871(12) -0.4203(13) 0.6517(10) 0.244(8) Uani 1 1 d U . .
H41G H 0.4270 -0.4431 0.6859 0.366 Uiso 1 1 calc R . .
H41H H 0.3224 -0.4640 0.6251 0.366 Uiso 1 1 calc R . .
H41I H 0.3928 -0.3653 0.6880 0.366 Uiso 1 1 calc R . .
C312 C 0.0352(12) -0.0001(13) 0.1853(15) 0.317(10) Uani 1 1 d U . .
H31D H -0.0241 -0.0086 0.1876 0.475 Uiso 1 1 calc R . .
H31E H 0.0320 0.0076 0.1319 0.475 Uiso 1 1 calc R . .
H31F H 0.0852 0.0524 0.2329 0.475 Uiso 1 1 calc R . .
C313 C -0.0222(9) -0.1612(14) 0.1240(12) 0.326(11) Uani 1 1 d U . .
H31G H -0.0808 -0.1668 0.1265 0.489 Uiso 1 1 calc R . .
H31H H -0.0096 -0.2118 0.1328 0.489 Uiso 1 1 calc R . .
H31I H -0.0267 -0.1597 0.0685 0.489 Uiso 1 1 calc R . .
C5 C 0.1814(6) -0.2461(6) 0.0673(5) 0.092(3) Uani 1 1 d DU . .
H5A H 0.1666 -0.1946 0.0715 0.138 Uiso 1 1 calc R . .
H5B H 0.1255 -0.2989 0.0518 0.138 Uiso 1 1 calc R . .
H5C H 0.2041 -0.2540 0.0240 0.138 Uiso 1 1 calc R . .
C8 C 0.2513(8) -0.4621(6) 0.2933(6) 0.123(4) Uani 1 1 d DU . .
H8A H 0.2493 -0.4626 0.3472 0.185 Uiso 1 1 calc R . .
H8B H 0.2877 -0.4939 0.2817 0.185 Uiso 1 1 calc R . .
H8C H 0.1880 -0.4910 0.2477 0.185 Uiso 1 1 calc R . .
C52 C 0.3302(10) -0.5290(8) 0.0408(9) 0.131(4) Uani 1 1 d U . .
C213 C 0.8022(12) -0.1888(12) 0.5248(9) 0.237(8) Uani 1 1 d U . .
H21G H 0.7376 -0.2157 0.5161 0.356 Uiso 1 1 calc R . .
H21H H 0.8295 -0.1255 0.5574 0.356 Uiso 1 1 calc R . .
H21I H 0.8377 -0.2168 0.5560 0.356 Uiso 1 1 calc R . .
C551 C 0.348(2) -0.3074(19) -0.1025(15) 0.45(2) Uani 1 1 d DU . .
H55A H 0.4083 -0.3069 -0.0943 0.680 Uiso 1 1 calc R . .
H55B H 0.3530 -0.2704 -0.0497 0.680 Uiso 1 1 calc R . .
H55C H 0.3263 -0.2841 -0.1475 0.680 Uiso 1 1 calc R . .
C552 C 0.2756(15) -0.4745(15) -0.1984(10) 0.375(14) Uani 1 1 d DU . .
H55D H 0.3386 -0.4622 -0.1928 0.563 Uiso 1 1 calc R . .
H55E H 0.2368 -0.4758 -0.2540 0.563 Uiso 1 1 calc R . .
H55F H 0.2490 -0.5317 -0.1927 0.563 Uiso 1 1 calc R . .
C55 C 0.2793(15) -0.3996(16) -0.1269(11) 0.239(7) Uani 1 1 d DU . .
C513 C 0.3732(15) -0.6457(12) -0.0349(11) 0.375(12) Uani 1 1 d DU . .
H51G H 0.3858 -0.6975 -0.0312 0.563 Uiso 1 1 calc R . .
H51H H 0.4285 -0.5987 -0.0299 0.563 Uiso 1 1 calc R . .
H51I H 0.3210 -0.6618 -0.0895 0.563 Uiso 1 1 calc R . .
C553 C 0.1731(15) -0.4168(17) -0.1582(17) 0.404(16) Uiso 1 1 d DU . .
H55G H 0.1523 -0.4029 -0.2099 0.606 Uiso 1 1 calc R . .
H55H H 0.1657 -0.3792 -0.1141 0.606 Uiso 1 1 calc R . .
H55I H 0.1357 -0.4790 -0.1700 0.606 Uiso 1 1 calc R . .
C116 C 0.0821(11) 0.2289(7) 0.1567(8) 0.265(9) Uiso 1 1 d GDU . .
H11A H 0.1066 0.2087 0.1200 0.318 Uiso 1 1 calc R . .
C114 C 0.1415(7) 0.2775(8) 0.2439(9) 0.226(7) Uiso 1 1 d GDU . .
C115 C 0.1050(10) 0.3076(7) 0.2987(6) 0.233(8) Uiso 1 1 d GDU . .
H11B H 0.1447 0.3401 0.3570 0.280 Uiso 1 1 calc R . .
C113 C 0.0091(11) 0.2891(8) 0.2664(10) 0.288(9) Uiso 1 1 d GU . .
H11C H -0.0154 0.3092 0.3031 0.346 Uiso 1 1 calc R . .
C112 C -0.0503(7) 0.2405(8) 0.1792(11) 0.291(10) Uiso 1 1 d GU . .
H11D H -0.1145 0.2281 0.1575 0.350 Uiso 1 1 calc R . .
C111 C -0.0138(10) 0.2104(7) 0.1243(7) 0.276(9) Uiso 1 1 d GU . .
H11E H -0.0535 0.1778 0.0660 0.332 Uiso 1 1 calc R . .
C117 C 0.2437(12) 0.2889(18) 0.2791(15) 0.50(2) Uiso 1 1 d DU . .
H11G H 0.2782 0.3306 0.3376 0.752 Uiso 1 1 calc R . .
H11H H 0.2723 0.3116 0.2443 0.752 Uiso 1 1 calc R . .
H11I H 0.2454 0.2316 0.2779 0.752 Uiso 1 1 calc R . .
O1A O 0.0390(19) -0.5109(18) -0.1004(18) 0.197(15) Uiso 0.394(15) 1 d PDU . .
C1A C 0.023(3) -0.454(3) -0.148(3) 0.21(2) Uiso 0.394(15) 1 d PDU . .
C2A C 0.161(6) -0.632(5) -0.185(5) 0.42(5) Uiso 0.39(2) 1 d PDU . .
O2A O 0.118(4) -0.583(4) -0.147(4) 0.42(4) Uiso 0.39(2) 1 d PDU . .
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'
Zr Zr -2.9673 0.5597 '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
O6 Sr1 O6 180.000(1) . 2_656 ?
O6 Sr1 O4 79.51(14) . 2_656 ?
O6 Sr1 O4 100.49(14) 2_656 2_656 ?
O6 Sr1 O4 100.49(14) . . ?
O6 Sr1 O4 79.51(14) 2_656 . ?
O4 Sr1 O4 180.0 2_656 . ?
O6 Sr1 O2 78.59(14) . 2_656 ?
O6 Sr1 O2 101.41(14) 2_656 2_656 ?
O4 Sr1 O2 100.73(15) 2_656 2_656 ?
O4 Sr1 O2 79.27(15) . 2_656 ?
O6 Sr1 O2 101.42(14) . . ?
O6 Sr1 O2 78.58(14) 2_656 . ?
O4 Sr1 O2 79.27(15) 2_656 . ?
O4 Sr1 O2 100.73(15) . . ?
O2 Sr1 O2 180.000(1) 2_656 . ?
O6 Sr1 O1 62.96(14) . . ?
O6 Sr1 O1 117.04(14) 2_656 . ?
O4 Sr1 O1 117.03(14) 2_656 . ?
O4 Sr1 O1 62.97(14) . . ?
O2 Sr1 O1 117.23(13) 2_656 . ?
O2 Sr1 O1 62.77(13) . . ?
O6 Sr1 O1 117.04(14) . 2_656 ?
O6 Sr1 O1 62.96(14) 2_656 2_656 ?
O4 Sr1 O1 62.97(14) 2_656 2_656 ?
O4 Sr1 O1 117.03(14) . 2_656 ?
O2 Sr1 O1 62.77(13) 2_656 2_656 ?
O2 Sr1 O1 117.23(13) . 2_656 ?
O1 Sr1 O1 180.0 . 2_656 ?
O6 Sr1 Zr2 98.61(11) . 2_656 ?
O6 Sr1 Zr2 81.39(11) 2_656 2_656 ?
O4 Sr1 Zr2 30.42(10) 2_656 2_656 ?
O4 Sr1 Zr2 149.58(10) . 2_656 ?
O2 Sr1 Zr2 81.58(11) 2_656 2_656 ?
O2 Sr1 Zr2 98.42(11) . 2_656 ?
O1 Sr1 Zr2 147.45(10) . 2_656 ?
O1 Sr1 Zr2 32.55(10) 2_656 2_656 ?
O6 Sr1 Zr2 81.39(11) . . ?
O6 Sr1 Zr2 98.61(11) 2_656 . ?
O4 Sr1 Zr2 149.58(10) 2_656 . ?
O4 Sr1 Zr2 30.42(10) . . ?
O2 Sr1 Zr2 98.42(11) 2_656 . ?
O2 Sr1 Zr2 81.58(11) . . ?
O1 Sr1 Zr2 32.55(10) . . ?
O1 Sr1 Zr2 147.45(10) 2_656 . ?
Zr2 Sr1 Zr2 180.0 2_656 . ?
O6 Sr1 Zr1 30.28(11) . . ?
O6 Sr1 Zr1 149.72(11) 2_656 . ?
O4 Sr1 Zr1 98.19(10) 2_656 . ?
O4 Sr1 Zr1 81.81(10) . . ?
O2 Sr1 Zr1 98.24(9) 2_656 . ?
O2 Sr1 Zr1 81.76(9) . . ?
O1 Sr1 Zr1 32.68(9) . . ?
O1 Sr1 Zr1 147.32(9) 2_656 . ?
Zr2 Sr1 Zr1 124.42(2) 2_656 . ?
Zr2 Sr1 Zr1 55.58(2) . . ?
O6 Sr1 Zr1 149.72(11) . 2_656 ?
O6 Sr1 Zr1 30.28(11) 2_656 2_656 ?
O4 Sr1 Zr1 81.81(10) 2_656 2_656 ?
O4 Sr1 Zr1 98.19(10) . 2_656 ?
O2 Sr1 Zr1 81.76(9) 2_656 2_656 ?
O2 Sr1 Zr1 98.24(9) . 2_656 ?
O1 Sr1 Zr1 147.32(9) . 2_656 ?
O1 Sr1 Zr1 32.68(9) 2_656 2_656 ?
Zr2 Sr1 Zr1 55.58(2) 2_656 2_656 ?
Zr2 Sr1 Zr1 124.42(2) . 2_656 ?
Zr1 Sr1 Zr1 180.0 . 2_656 ?
O6 Zr1 O7 167.87(18) . . ?
O6 Zr1 O1 82.18(17) . . ?
O7 Zr1 O1 109.91(18) . . ?
O6 Zr1 O10 100.44(19) . . ?
O7 Zr1 O10 83.7(2) . . ?
O1 Zr1 O10 68.59(17) . . ?
O6 Zr1 O3 104.59(18) . . ?
O7 Zr1 O3 81.66(19) . . ?
O1 Zr1 O3 68.08(17) . . ?
O10 Zr1 O3 125.60(19) . . ?
O6 Zr1 O13 83.59(19) . . ?
O7 Zr1 O13 87.71(19) . . ?
O1 Zr1 O13 137.85(18) . . ?
O10 Zr1 O13 153.35(18) . . ?
O3 Zr1 O13 77.60(19) . . ?
O6 Zr1 O11 84.17(18) . . ?
O7 Zr1 O11 85.38(19) . . ?
O1 Zr1 O11 142.21(19) . . ?
O10 Zr1 O11 79.6(2) . . ?
O3 Zr1 O11 149.70(19) . . ?
O13 Zr1 O11 74.6(2) . . ?
O6 Zr1 Zr2 95.79(14) . . ?
O7 Zr1 Zr2 94.17(14) . . ?
O1 Zr1 Zr2 33.20(12) . . ?
O10 Zr1 Zr2 35.99(12) . . ?
O3 Zr1 Zr2 93.54(13) . . ?
O13 Zr1 Zr2 170.61(14) . . ?
O11 Zr1 Zr2 114.69(15) . . ?
O6 Zr1 Zr3 96.51(12) . . ?
O7 Zr1 Zr3 94.47(14) . . ?
O1 Zr1 Zr3 33.14(12) . . ?
O10 Zr1 Zr3 95.06(13) . . ?
O3 Zr1 Zr3 35.18(12) . . ?
O13 Zr1 Zr3 110.76(14) . . ?
O11 Zr1 Zr3 174.62(15) . . ?
Zr2 Zr1 Zr3 59.94(3) . . ?
O6 Zr1 Sr1 39.84(12) . . ?
O7 Zr1 Sr1 152.25(14) . . ?
O1 Zr1 Sr1 42.35(11) . . ?
O10 Zr1 Sr1 83.94(12) . . ?
O3 Zr1 Sr1 85.57(12) . . ?
O13 Zr1 Sr1 113.48(12) . . ?
O11 Zr1 Sr1 116.52(13) . . ?
Zr2 Zr1 Sr1 62.06(2) . . ?
Zr3 Zr1 Sr1 62.076(19) . . ?
O6 Zr1 Sr2 155.37(13) . . ?
O7 Zr1 Sr2 36.75(13) . . ?
O1 Zr1 Sr2 73.22(12) . . ?
O10 Zr1 Sr2 71.87(14) . . ?
O3 Zr1 Sr2 65.35(13) . . ?
O13 Zr1 Sr2 114.03(13) . . ?
O11 Zr1 Sr2 116.18(13) . . ?
Zr2 Zr1 Sr2 63.94(3) . . ?
Zr3 Zr1 Sr2 61.90(3) . . ?
Sr1 Zr1 Sr2 115.54(3) . . ?
O4 Zr2 O8 168.4(2) . . ?
O4 Zr2 O1 82.60(17) . . ?
O8 Zr2 O1 109.0(2) . . ?
O4 Zr2 O9 104.40(18) . . ?
O8 Zr2 O9 81.5(2) . . ?
O1 Zr2 O9 68.38(18) . . ?
O4 Zr2 O10 101.47(19) . . ?
O8 Zr2 O10 82.41(19) . . ?
O1 Zr2 O10 68.82(17) . . ?
O9 Zr2 O10 125.77(19) . . ?
O4 Zr2 O15 83.42(19) . . ?
O8 Zr2 O15 88.2(2) . . ?
O1 Zr2 O15 138.27(18) . . ?
O9 Zr2 O15 77.5(2) . . ?
O10 Zr2 O15 152.8(2) . . ?
O4 Zr2 O14 83.70(19) . . ?
O8 Zr2 O14 86.4(2) . . ?
O1 Zr2 O14 141.01(19) . . ?
O9 Zr2 O14 150.6(2) . . ?
O10 Zr2 O14 78.5(2) . . ?
O15 Zr2 O14 75.5(2) . . ?
O4 Zr2 Zr1 96.69(13) . . ?
O8 Zr2 Zr1 92.81(15) . . ?
O1 Zr2 Zr1 33.44(11) . . ?
O9 Zr2 Zr1 93.88(14) . . ?
O10 Zr2 Zr1 35.98(14) . . ?
O15 Zr2 Zr1 171.04(15) . . ?
O14 Zr2 Zr1 113.49(14) . . ?
O4 Zr2 Zr3 96.47(13) . . ?
O8 Zr2 Zr3 94.00(17) . . ?
O1 Zr2 Zr3 33.41(12) . . ?
O9 Zr2 Zr3 35.16(13) . . ?
O10 Zr2 Zr3 95.54(14) . . ?
O15 Zr2 Zr3 110.62(15) . . ?
O14 Zr2 Zr3 173.91(14) . . ?
Zr1 Zr2 Zr3 60.43(2) . . ?
O4 Zr2 Sr1 40.11(13) . . ?
O8 Zr2 Sr1 151.43(16) . . ?
O1 Zr2 Sr1 42.49(11) . . ?
O9 Zr2 Sr1 86.10(13) . . ?
O10 Zr2 Sr1 84.19(13) . . ?
O15 Zr2 Sr1 114.09(14) . . ?
O14 Zr2 Sr1 115.39(14) . . ?
Zr1 Zr2 Sr1 62.356(19) . . ?
Zr3 Zr2 Sr1 62.33(2) . . ?
O4 Zr2 Sr2 154.85(13) . . ?
O8 Zr2 Sr2 36.75(16) . . ?
O1 Zr2 Sr2 72.28(11) . . ?
O9 Zr2 Sr2 65.52(13) . . ?
O10 Zr2 Sr2 70.89(14) . . ?
O15 Zr2 Sr2 114.63(15) . . ?
O14 Zr2 Sr2 116.75(13) . . ?
Zr1 Zr2 Sr2 62.68(2) . . ?
Zr3 Zr2 Sr2 61.59(3) . . ?
Sr1 Zr2 Sr2 114.76(2) . . ?
O2 Zr3 O5 166.23(19) . . ?
O2 Zr3 O1 82.10(17) . . ?
O5 Zr3 O1 111.67(18) . . ?
O2 Zr3 O9 104.37(19) . . ?
O5 Zr3 O9 81.6(2) . . ?
O1 Zr3 O9 68.05(17) . . ?
O2 Zr3 O3 103.96(19) . . ?
O5 Zr3 O3 82.27(19) . . ?
O1 Zr3 O3 68.40(17) . . ?
O9 Zr3 O3 123.13(18) . . ?
O2 Zr3 O12 83.88(19) . . ?
O5 Zr3 O12 85.35(19) . . ?
O1 Zr3 O12 139.82(18) . . ?
O9 Zr3 O12 152.12(19) . . ?
O3 Zr3 O12 78.90(19) . . ?
O2 Zr3 O16 82.81(18) . . ?
O5 Zr3 O16 86.19(19) . . ?
O1 Zr3 O16 139.09(19) . . ?
O9 Zr3 O16 79.4(2) . . ?
O3 Zr3 O16 152.4(2) . . ?
O12 Zr3 O16 75.3(2) . . ?
O2 Zr3 Zr2 96.04(14) . . ?
O5 Zr3 Zr2 95.79(15) . . ?
O1 Zr3 Zr2 33.02(12) . . ?
O9 Zr3 Zr2 35.22(13) . . ?
O3 Zr3 Zr2 93.70(13) . . ?
O12 Zr3 Zr2 172.31(14) . . ?
O16 Zr3 Zr2 112.35(16) . . ?
O2 Zr3 Zr1 96.03(13) . . ?
O5 Zr3 Zr1 96.02(13) . . ?
O1 Zr3 Zr1 32.99(11) . . ?
O9 Zr3 Zr1 93.14(13) . . ?
O3 Zr3 Zr1 35.66(13) . . ?
O12 Zr3 Zr1 112.71(14) . . ?
O16 Zr3 Zr1 171.81(16) . . ?
Zr2 Zr3 Zr1 59.63(2) . . ?
O2 Zr3 Sr1 39.78(13) . . ?
O5 Zr3 Sr1 153.98(14) . . ?
O1 Zr3 Sr1 42.32(11) . . ?
O9 Zr3 Sr1 85.79(13) . . ?
O3 Zr3 Sr1 85.81(13) . . ?
O12 Zr3 Sr1 114.94(13) . . ?
O16 Zr3 Sr1 113.74(13) . . ?
Zr2 Zr3 Sr1 61.93(2) . . ?
Zr1 Zr3 Sr1 61.965(19) . . ?
O2 Zr3 Sr2 156.56(13) . . ?
O5 Zr3 Sr2 37.20(14) . . ?
O1 Zr3 Sr2 74.48(11) . . ?
O9 Zr3 Sr2 67.76(13) . . ?
O3 Zr3 Sr2 66.71(13) . . ?
O12 Zr3 Sr2 113.66(12) . . ?
O16 Zr3 Sr2 115.73(13) . . ?
Zr2 Zr3 Sr2 64.45(3) . . ?
Zr1 Zr3 Sr2 63.50(2) . . ?
Sr1 Zr3 Sr2 116.80(3) . . ?
O18 Sr2 O19 72.4(3) . . ?
O18 Sr2 O5 156.9(2) . . ?
O19 Sr2 O5 86.2(2) . . ?
O18 Sr2 O7 89.85(19) . . ?
O19 Sr2 O7 96.5(2) . . ?
O5 Sr2 O7 101.25(16) . . ?
O18 Sr2 O8 100.5(2) . . ?
O19 Sr2 O8 167.4(2) . . ?
O5 Sr2 O8 98.88(17) . . ?
O7 Sr2 O8 93.86(17) . . ?
O18 Sr2 O17 81.1(2) . . ?
O19 Sr2 O17 84.5(3) . . ?
O5 Sr2 O17 88.6(2) . . ?
O7 Sr2 O17 170.2(2) . . ?
O8 Sr2 O17 84.1(2) . . ?
O18 Sr2 C52 14.8(3) . . ?
O19 Sr2 C52 57.7(3) . . ?
O5 Sr2 C52 143.4(3) . . ?
O7 Sr2 C52 89.6(2) . . ?
O8 Sr2 C52 115.3(3) . . ?
O17 Sr2 C52 82.7(3) . . ?
O18 Sr2 C7 70.0(2) . . ?
O19 Sr2 C7 79.7(2) . . ?
O5 Sr2 C7 115.23(19) . . ?
O7 Sr2 C7 22.90(15) . . ?
O8 Sr2 C7 108.1(2) . . ?
O17 Sr2 C7 150.1(2) . . ?
C52 Sr2 C7 67.5(3) . . ?
O18 Sr2 C5 135.3(2) . . ?
O19 Sr2 C5 68.9(2) . . ?
O5 Sr2 C5 22.09(16) . . ?
O7 Sr2 C5 115.7(2) . . ?
O8 Sr2 C5 112.8(2) . . ?
O17 Sr2 C5 73.8(2) . . ?
C52 Sr2 C5 123.1(3) . . ?
C7 Sr2 C5 122.2(2) . . ?
O18 Sr2 Zr3 169.94(17) . . ?
O19 Sr2 Zr3 109.7(2) . . ?
O5 Sr2 Zr3 30.08(11) . . ?
O7 Sr2 Zr3 80.15(10) . . ?
O8 Sr2 Zr3 79.16(11) . . ?
O17 Sr2 Zr3 108.76(16) . . ?
C52 Sr2 Zr3 163.0(3) . . ?
C7 Sr2 Zr3 100.39(13) . . ?
C5 Sr2 Zr3 52.17(13) . . ?
O18 Sr2 Zr1 115.42(17) . . ?
O19 Sr2 Zr1 115.4(2) . . ?
O5 Sr2 Zr1 81.15(11) . . ?
O7 Sr2 Zr1 28.68(9) . . ?
O8 Sr2 Zr1 76.96(12) . . ?
O17 Sr2 Zr1 156.66(18) . . ?
C52 Sr2 Zr1 117.7(2) . . ?
C7 Sr2 Zr1 51.56(12) . . ?
C5 Sr2 Zr1 100.99(14) . . ?
Zr3 Sr2 Zr1 54.59(2) . . ?
O18 Sr2 Zr2 122.81(19) . . ?
O19 Sr2 Zr2 163.1(2) . . ?
O5 Sr2 Zr2 79.69(12) . . ?
O7 Sr2 Zr2 77.35(11) . . ?
O8 Sr2 Zr2 28.39(11) . . ?
O17 Sr2 Zr2 104.29(19) . . ?
C52 Sr2 Zr2 136.9(3) . . ?
C7 Sr2 Zr2 97.88(14) . . ?
C5 Sr2 Zr2 99.27(14) . . ?
Zr3 Sr2 Zr2 53.96(2) . . ?
Zr1 Sr2 Zr2 53.38(2) . . ?
Zr2 O1 Zr1 113.37(18) . . ?
Zr2 O1 Zr3 113.56(19) . . ?
Zr1 O1 Zr3 113.9(2) . . ?
Zr2 O1 Sr1 104.96(17) . . ?
Zr1 O1 Sr1 104.97(17) . . ?
Zr3 O1 Sr1 104.87(15) . . ?
C2 O2 Zr3 135.4(4) . . ?
C2 O2 Sr1 114.4(4) . . ?
Zr3 O2 Sr1 110.26(19) . . ?
C3 O3 Zr3 123.6(4) . . ?
C3 O3 Zr1 123.6(4) . . ?
Zr3 O3 Zr1 109.2(2) . . ?
C4 O4 Zr2 135.5(4) . . ?
C4 O4 Sr1 115.0(4) . . ?
Zr2 O4 Sr1 109.47(19) . . ?
C5 O5 Zr3 130.6(5) . . ?
C5 O5 Sr2 116.7(4) . . ?
Zr3 O5 Sr2 112.7(2) . . ?
C6 O6 Zr1 134.1(4) . . ?
C6 O6 Sr1 116.0(4) . . ?
Zr1 O6 Sr1 109.88(19) . . ?
C7 O7 Zr1 132.1(5) . . ?
C7 O7 Sr2 113.2(4) . . ?
Zr1 O7 Sr2 114.57(18) . . ?
C8 O8 Zr2 131.3(5) . . ?
C8 O8 Sr2 113.7(5) . . ?
Zr2 O8 Sr2 114.9(2) . . ?
C9 O9 Zr3 124.5(5) . . ?
C9 O9 Zr2 123.9(5) . . ?
Zr3 O9 Zr2 109.6(2) . . ?
C10 O10 Zr2 124.5(5) . . ?
C10 O10 Zr1 122.8(5) . . ?
Zr2 O10 Zr1 108.0(2) . . ?
C22 O11 Zr1 137.0(6) . . ?
C34 O12 Zr3 138.1(6) . . ?
C24 O13 Zr1 137.9(6) . . ?
C42 O14 Zr2 137.5(6) . . ?
C44 O15 Zr2 136.4(6) . . ?
C32 O16 Zr3 135.0(7) . . ?
C17 O17 Sr2 134.1(9) . . ?
C52 O18 Sr2 135.8(9) . . ?
C54 O19 Sr2 135.2(9) . . ?
O12 C34 C33 121.8(9) . . ?
O12 C34 C35 116.0(9) . . ?
C33 C34 C35 122.2(9) . . ?
O13 C24 C23 122.1(9) . . ?
O13 C24 C25 118.1(8) . . ?
C23 C24 C25 119.8(9) . . ?
O15 C44 C43 122.5(9) . . ?
O15 C44 C45 114.4(9) . . ?
C43 C44 C45 123.0(10) . . ?
O11 C22 C23 122.8(9) . . ?
O11 C22 C21 114.9(10) . . ?
C23 C22 C21 122.4(9) . . ?
O7 C7 Sr2 43.9(3) . . ?
C32 C33 C34 124.6(9) . . ?
O14 C42 C43 121.4(9) . . ?
O14 C42 C41 115.4(10) . . ?
C43 C42 C41 123.3(10) . . ?
O16 C32 C33 125.2(10) . . ?
O16 C32 C31 113.6(10) . . ?
C33 C32 C31 121.2(10) . . ?
C22 C23 C24 125.3(9) . . ?
C44 C43 C42 126.2(10) . . ?
C253 C25 C251 111.2(10) . . ?
C253 C25 C24 107.1(9) . . ?
C251 C25 C24 111.1(8) . . ?
C253 C25 C252 108.2(9) . . ?
C251 C25 C252 107.2(10) . . ?
C24 C25 C252 112.2(9) . . ?
C54 C53 C52 128.1(13) . . ?
C353 C35 C34 107.4(10) . . ?
C353 C35 C352 110.8(11) . . ?
C34 C35 C352 114.3(10) . . ?
C353 C35 C351 108.4(12) . . ?
C34 C35 C351 109.0(9) . . ?
C352 C35 C351 106.9(10) . . ?
C213 C21 C212 108.1(13) . . ?
C213 C21 C211 105.1(12) . . ?
C212 C21 C211 109.3(10) . . ?
C213 C21 C22 108.7(9) . . ?
C212 C21 C22 110.8(10) . . ?
C211 C21 C22 114.5(10) . . ?
C451 C45 C452 110.2(11) . . ?
C451 C45 C453 109.9(12) . . ?
C452 C45 C453 108.5(10) . . ?
C451 C45 C44 107.8(9) . . ?
C452 C45 C44 111.4(10) . . ?
C453 C45 C44 109.0(9) . . ?
C411 C41 C413 112.8(13) . . ?
C411 C41 C412 109.1(12) . . ?
C413 C41 C412 104.1(12) . . ?
C411 C41 C42 112.6(10) . . ?
C413 C41 C42 112.1(11) . . ?
C412 C41 C42 105.4(9) . . ?
O19 C54 C53 122.2(14) . . ?
O19 C54 C55 105.4(13) . . ?
C53 C54 C55 132.0(14) . . ?
C313 C31 C312 112.1(13) . . ?
C313 C31 C311 105.0(15) . . ?
C312 C31 C311 104.3(12) . . ?
C313 C31 C32 110.8(11) . . ?
C312 C31 C32 112.2(13) . . ?
C311 C31 C32 112.1(9) . . ?
C512 C51 C513 109.1(10) . . ?
C512 C51 C511 110.7(13) . . ?
C513 C51 C511 109.6(11) . . ?
C512 C51 C52 105.2(12) . . ?
C513 C51 C52 115.5(14) . . ?
C511 C51 C52 106.7(12) . . ?
O5 C5 Sr2 41.2(3) . . ?
O18 C52 C53 125.7(13) . . ?
O18 C52 C51 118.0(14) . . ?
C53 C52 C51 116.0(12) . . ?
O18 C52 Sr2 29.4(6) . . ?
C53 C52 Sr2 96.7(9) . . ?
C51 C52 Sr2 147.3(11) . . ?
C551 C55 C552 117.9(15) . . ?
C551 C55 C553 117.2(16) . . ?
C552 C55 C553 102.3(17) . . ?
C551 C55 C54 113.8(18) . . ?
C552 C55 C54 104.1(15) . . ?
C553 C55 C54 99.1(17) . . ?
C114 C116 C111 120.0 . . ?
C116 C114 C115 120.0 . . ?
C116 C114 C117 118.9(6) . . ?
C115 C114 C117 120.9(6) . . ?
C113 C115 C114 120.0 . . ?
C115 C113 C112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C112 C111 C116 120.0 . . ?
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 O6 2.571(4) . ?
Sr1 O6 2.571(4) 2_656 ?
Sr1 O4 2.572(5) 2_656 ?
Sr1 O4 2.572(5) . ?
Sr1 O2 2.577(5) 2_656 ?
Sr1 O2 2.577(5) . ?
Sr1 O1 2.632(4) . ?
Sr1 O1 2.632(4) 2_656 ?
Sr1 Zr2 3.7646(11) 2_656 ?
Sr1 Zr2 3.7646(11) . ?
Sr1 Zr1 3.7747(9) . ?
Sr1 Zr1 3.7747(9) 2_656 ?
Zr1 O6 2.024(5) . ?
Zr1 O7 2.053(5) . ?
Zr1 O1 2.110(4) . ?
Zr1 O10 2.172(5) . ?
Zr1 O3 2.187(5) . ?
Zr1 O13 2.196(5) . ?
Zr1 O11 2.203(5) . ?
Zr1 Zr2 3.5150(12) . ?
Zr1 Zr3 3.5436(13) . ?
Zr1 Sr2 3.8911(13) . ?
Zr2 O4 2.022(5) . ?
Zr2 O8 2.062(5) . ?
Zr2 O1 2.097(4) . ?
Zr2 O9 2.159(5) . ?
Zr2 O10 2.172(5) . ?
Zr2 O15 2.187(5) . ?
Zr2 O14 2.192(6) . ?
Zr2 Zr3 3.5262(13) . ?
Zr2 Sr2 3.9342(15) . ?
Zr3 O2 2.011(4) . ?
Zr3 O5 2.084(5) . ?
Zr3 O1 2.118(4) . ?
Zr3 O9 2.156(5) . ?
Zr3 O3 2.161(4) . ?
Zr3 O12 2.178(6) . ?
Zr3 O16 2.219(5) . ?
Zr3 Sr2 3.8355(13) . ?
Sr2 O18 2.382(6) . ?
Sr2 O19 2.408(7) . ?
Sr2 O5 2.514(5) . ?
Sr2 O7 2.560(5) . ?
Sr2 O8 2.594(6) . ?
Sr2 O17 2.619(7) . ?
Sr2 C52 3.382(11) . ?
Sr2 C7 3.395(7) . ?
Sr2 C5 3.408(7) . ?
O2 C2 1.434(7) . ?
O3 C3 1.406(8) . ?
O4 C4 1.432(7) . ?
O5 C5 1.435(8) . ?
O6 C6 1.417(8) . ?
O7 C7 1.438(7) . ?
O8 C8 1.419(9) . ?
O9 C9 1.454(8) . ?
O10 C10 1.413(8) . ?
O11 C22 1.269(9) . ?
O12 C34 1.267(9) . ?
O13 C24 1.258(8) . ?
O14 C42 1.267(10) . ?
O15 C44 1.271(10) . ?
O16 C32 1.274(10) . ?
O17 C17 1.281(12) . ?
O18 C52 1.239(12) . ?
O19 C54 1.327(12) . ?
C34 C33 1.415(11) . ?
C34 C35 1.496(13) . ?
C24 C23 1.382(11) . ?
C24 C25 1.487(12) . ?
C44 C43 1.376(12) . ?
C44 C45 1.541(12) . ?
C22 C23 1.365(12) . ?
C22 C21 1.523(13) . ?
C33 C32 1.326(13) . ?
C42 C43 1.378(11) . ?
C42 C41 1.523(13) . ?
C32 C31 1.528(13) . ?
C25 C253 1.473(12) . ?
C25 C251 1.476(12) . ?
C25 C252 1.526(13) . ?
C53 C54 1.361(18) . ?
C53 C52 1.383(18) . ?
C35 C353 1.489(15) . ?
C35 C352 1.548(13) . ?
C35 C351 1.550(12) . ?
C21 C213 1.447(15) . ?
C21 C212 1.456(13) . ?
C21 C211 1.498(14) . ?
C45 C451 1.515(13) . ?
C45 C452 1.516(15) . ?
C45 C453 1.530(14) . ?
C41 C411 1.452(14) . ?
C41 C413 1.468(15) . ?
C41 C412 1.516(13) . ?
C54 C55 1.621(16) . ?
C31 C313 1.446(17) . ?
C31 C312 1.455(17) . ?
C31 C311 1.489(16) . ?
C51 C512 1.482(14) . ?
C51 C513 1.494(14) . ?
C51 C511 1.494(14) . ?
C51 C52 1.522(16) . ?
C551 C55 1.46(3) . ?
C552 C55 1.547(15) . ?
C55 C553 1.556(16) . ?
C116 C114 1.3900 . ?
C116 C111 1.3900 . ?
C114 C115 1.3900 . ?
C114 C117 1.518(12) . ?
C115 C113 1.3900 . ?
C113 C112 1.3900 . ?
C112 C111 1.3900 . ?
O1A C1A 1.42(4) . ?
C2A O2A 1.44(4) . ?
