#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:00:27 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/10/1571047.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_1571047
loop_
_publ_author_name
'Knüpfer, Christian'
'Klerner, Lukas'
'Mai, Jonathan'
'Langer, Jens'
'Harder, Sjoerd'
_publ_section_title
;
 s-Block metal complexes of superbulky
 (tBu₃Si)₂N⁻: a new
 weakly coordinating anion?
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4386
_journal_page_last               4395
_journal_paper_doi               10.1039/d3sc06896j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C24 H48 I O6 Sr, C24 H54 N Si2, 2(C4 H8 O)'
_chemical_formula_sum            'C56 H118 I N O8 Si2 Sr'
_chemical_formula_weight         1204.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.4553(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1783(2)
_cell_length_b                   12.98186(13)
_cell_length_c                   25.3950(3)
_cell_measurement_reflns_used    15537
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      72.5720
_cell_measurement_theta_min      3.8280
_cell_volume                     6379.80(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -19.00   1.00    1.00    --  -41.44 -38.00   0.00   97
  2  ω     19.00  70.00   1.00    1.00    --   41.44 -99.00  30.00   51
  3  ω     27.00  89.00   1.00    1.00    --   41.44-125.00-180.00   62
  4  ω     43.00 128.00   1.00    4.00    --  104.37 -30.00-150.00   85
  5  ω     97.00 178.00   1.00    4.00    --  104.37 125.00 -60.00   81
  6  ω     76.00 158.00   1.00    4.00    --  104.37  30.00 120.00   82
  7  ω     49.00 132.00   1.00    4.00    --  104.37 -77.00-150.00   83
  8  ω     56.00 133.00   1.00    4.00    --  104.37 -30.00 120.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0732471000
_diffrn_orient_matrix_UB_12      -0.0354842000
_diffrn_orient_matrix_UB_13      -0.0318559000
_diffrn_orient_matrix_UB_21      0.0272728000
_diffrn_orient_matrix_UB_22      -0.1102866000
_diffrn_orient_matrix_UB_23      -0.0026119000
_diffrn_orient_matrix_UB_31      -0.0152621000
_diffrn_orient_matrix_UB_32      -0.0262922000
_diffrn_orient_matrix_UB_33      0.0545020000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23607
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.724
_diffrn_reflns_theta_min         3.295
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.697
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.214
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.234
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12282
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0353P)²+1.1536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11652
_reflns_number_total             12282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06896j2.cif
_cod_data_source_block           hasj211029b
_cod_depositor_comments
'Adding full bibliography for 1571041--1571052.cif.'
_cod_original_cell_volume        6379.80(13)
_cod_database_code               1571047
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C56H118INO8Si2Sr
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7-C49 \\sim O7A-C49 \\sim O7A-C52A \\sim O7-C52 \\sim O6-C24A \\sim O6-C24
\\sim O8-C56A \\sim O8-C56 ~
 O8-C53
 with sigma of 0.02
 C23A-C24A \\sim C23-C24 \\sim C56A-C55A \\sim C55-C56 \\sim C53-C54A \\sim
C53-C54 \\sim C10A-C9A ~
 C10-C9 \\sim C51-C52A \\sim C51-C52
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O6 \\sim C22 \\sim C23 \\sim C24 \\sim C23A \\sim C24A: within 4A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 4A
C49 \\sim C51 \\sim O7 \\sim C52 \\sim O7A \\sim C52A: within 4A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 4A
4. Rigid body (RIGU) restrains
 O3, C9A, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H22c)=Sof(H22d)=Sof(C23A)=Sof(H23c)=Sof(H23d)=Sof(C24A)=Sof(H24c)=
 Sof(H24d)=1-FVAR(1)
 Sof(H22a)=Sof(H22b)=Sof(C23)=Sof(H23a)=Sof(H23b)=Sof(C24)=Sof(H24a)=Sof(H24b)=
 FVAR(1)
 Sof(H53c)=Sof(H53d)=Sof(C54A)=Sof(H54c)=Sof(H54d)=Sof(C55A)=Sof(H55c)=
 Sof(H55d)=Sof(C56A)=Sof(H56c)=Sof(H56d)=1-FVAR(2)
 Sof(H53a)=Sof(H53b)=Sof(C54)=Sof(H54a)=Sof(H54b)=Sof(C55)=Sof(H55a)=Sof(H55b)=
 Sof(C56)=Sof(H56a)=Sof(H56b)=FVAR(2)
 Sof(H11c)=Sof(H11d)=Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=Sof(C10A)=Sof(H10c)=
 Sof(H10d)=1-FVAR(3)
 Sof(H11a)=Sof(H11b)=Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(C10)=Sof(H10a)=Sof(H10b)=
 FVAR(3)
 Sof(H49c)=Sof(H49d)=Sof(H51c)=Sof(H51d)=Sof(O7A)=Sof(C52A)=Sof(H52c)=
 Sof(H52d)=1-FVAR(4)
 Sof(H49a)=Sof(H49b)=Sof(H51a)=Sof(H51b)=Sof(O7)=Sof(C52)=Sof(H52a)=Sof(H52b)=
 FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b),
 C7(H7a,H7b), C8(H8a,H8b), C11(H11a,H11b), C11(H11c,H11d), C12(H12a,H12b),
 C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b), C17(H17a,H17b),
  C18(H18a,H18b), C19(H19a,H19b), C20(H20a,H20b), C21(H21a,H21b), C22(H22a,
 H22b), C22(H22c,H22d), C9(H9a,H9b), C10(H10a,H10b), C23(H23a,H23b), C24(H24a,
 H24b), C9A(H9Aa,H9Ab), C10A(H10c,H10d), C23A(H23c,H23d), C24A(H24c,H24d),
 C53(H53c,H53d), C53(H53a,H53b), C54(H54a,H54b), C55(H55a,H55b), C56(H56a,H56b),
  C54A(H54c,H54d), C55A(H55c,H55d), C56A(H56c,H56d), C49(H49a,H49b), C49(H49c,
 H49d), C50(H50a,H50b), C51(H51a,H51b), C51(H51c,H51d), C52(H52a,H52b),
 C52A(H52c,H52d)
6.b Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C30(H30a,H30b,
 H30c), C31(H31a,H31b,H31c), C32(H32a,H32b,H32c), C34(H34a,H34b,H34c), C35(H35a,
 H35b,H35c), C36(H36a,H36b,H36c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c),
 C40(H40a,H40b,H40c), C42(H42a,H42b,H42c), C43(H43a,H43b,H43c), C44(H44a,H44b,
 H44c), C46(H46a,H46b,H46c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c)
;
_olex2_date_sample_data_collection 2021-10-29
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.399
_oxdiff_exptl_absorpt_empirical_full_min 0.779
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.23103(2) 0.71171(2) 0.19725(2) 0.02246(4) Uani 1 1 d . . . . .
Sr1 Sr 0.39713(2) 0.68721(2) 0.23112(2) 0.01504(5) Uani 1 1 d . . . . .
O1 O 0.39349(7) 0.66925(11) 0.12757(5) 0.0233(3) Uani 1 1 d . . . . .
O2 O 0.39551(7) 0.49602(10) 0.20572(5) 0.0231(3) Uani 1 1 d . . . . .
O3 O 0.38984(7) 0.58824(11) 0.31681(5) 0.0238(3) Uani 1 1 d . . . . .
O4 O 0.41313(7) 0.81611(10) 0.31214(5) 0.0211(3) Uani 1 1 d . . . . .
O5 O 0.40773(7) 0.86913(10) 0.19522(6) 0.0230(3) Uani 1 1 d . . . . .
O6 O 0.52892(7) 0.66779(12) 0.26071(6) 0.0289(3) Uani 1 1 d D U . . .
C1 C 0.33339(11) 0.70221(16) 0.08452(8) 0.0264(4) Uani 1 1 d . . . . .
H1A H 0.323788 0.776008 0.088913 0.032 Uiso 1 1 calc R U . . .
H1B H 0.292298 0.661590 0.085668 0.032 Uiso 1 1 calc R U . . .
C2 C 0.35033(11) 0.68444(16) 0.03067(8) 0.0257(4) Uani 1 1 d . . . . .
H2A H 0.372581 0.745738 0.019862 0.031 Uiso 1 1 calc R U . . .
H2B H 0.308368 0.666927 0.000804 0.031 Uiso 1 1 calc R U . . .
C3 C 0.40013(10) 0.59372(16) 0.04438(8) 0.0246(4) Uani 1 1 d . . . . .
H3A H 0.375067 0.527541 0.042006 0.030 Uiso 1 1 calc R U . . .
H3B H 0.430356 0.591321 0.019763 0.030 Uiso 1 1 calc R U . . .
C4 C 0.44110(9) 0.61764(16) 0.10302(8) 0.0235(4) Uani 1 1 d . . . . .
H4A H 0.458690 0.553425 0.123182 0.028 Uiso 1 1 calc R U . . .
H4B H 0.480822 0.662865 0.103663 0.028 Uiso 1 1 calc R U . . .
C5 C 0.34339(10) 0.45161(16) 0.15978(8) 0.0263(4) Uani 1 1 d . . . . .
H5A H 0.359222 0.451590 0.126277 0.032 Uiso 1 1 calc R U . . .
H5B H 0.299615 0.490811 0.152298 0.032 Uiso 1 1 calc R U . . .
C6 C 0.33371(11) 0.34300(16) 0.17733(9) 0.0282(4) Uani 1 1 d . . . . .
H6A H 0.316515 0.297039 0.145249 0.034 Uiso 1 1 calc R U . . .
H6B H 0.301396 0.340643 0.200261 0.034 Uiso 1 1 calc R U . . .
C7 C 0.40668(12) 0.31429(16) 0.21033(10) 0.0334(5) Uani 1 1 d . . . . .
H7A H 0.406242 0.259303 0.237234 0.040 Uiso 1 1 calc R U . . .
H7B H 0.434349 0.290971 0.186006 0.040 Uiso 1 1 calc R U . . .
C8 C 0.43471(11) 0.41383(15) 0.23889(9) 0.0277(4) Uani 1 1 d . . . . .
H8A H 0.428929 0.415461 0.276318 0.033 Uiso 1 1 calc R U . . .
H8B H 0.484458 0.420974 0.241777 0.033 Uiso 1 1 calc R U . . .
C11 C 0.40754(13) 0.54868(19) 0.41068(9) 0.0359(5) Uani 1 1 d . . . . .
H11A H 0.440536 0.513732 0.441948 0.043 Uiso 0.838(11) 1 calc R U P A 1
H11B H 0.384933 0.605977 0.424702 0.043 Uiso 0.838(11) 1 calc R U P A 1
H11C H 0.408622 0.601648 0.438959 0.043 Uiso 0.162(11) 1 calc R U P A 2
H11D H 0.429153 0.484641 0.428845 0.043 Uiso 0.162(11) 1 calc R U P A 2
C12 C 0.44298(10) 0.58641(16) 0.36904(8) 0.0260(4) Uani 1 1 d . . . . .
H12A H 0.462384 0.656167 0.378823 0.031 Uiso 1 1 calc R U . . .
H12B H 0.480883 0.539207 0.367418 0.031 Uiso 1 1 calc R U . . .
C13 C 0.36138(10) 0.82319(15) 0.34116(8) 0.0244(4) Uani 1 1 d . . . . .
H13A H 0.379155 0.796149 0.379003 0.029 Uiso 1 1 calc R U . . .
H13B H 0.319283 0.784390 0.321823 0.029 Uiso 1 1 calc R U . . .
C14 C 0.34646(10) 0.93744(16) 0.34164(9) 0.0267(4) Uani 1 1 d . . . . .
H14A H 0.325969 0.955339 0.371553 0.032 Uiso 1 1 calc R U . . .
H14B H 0.314947 0.960221 0.306129 0.032 Uiso 1 1 calc R U . . .
C15 C 0.41840(10) 0.98488(16) 0.35148(9) 0.0298(4) Uani 1 1 d . . . . .
H15A H 0.415863 1.051485 0.332015 0.036 Uiso 1 1 calc R U . . .
H15B H 0.440467 0.996048 0.391146 0.036 Uiso 1 1 calc R U . . .
C16 C 0.45832(9) 0.90506(15) 0.32824(8) 0.0220(4) Uani 1 1 d . . . . .
H16A H 0.470636 0.933523 0.296085 0.026 Uiso 1 1 calc R U . . .
H16B H 0.501366 0.885213 0.356389 0.026 Uiso 1 1 calc R U . . .
C17 C 0.35266(11) 0.94348(16) 0.18211(9) 0.0288(4) Uani 1 1 d . . . . .
H17A H 0.322201 0.934447 0.206238 0.035 Uiso 1 1 calc R U . . .
H17B H 0.324567 0.936012 0.143433 0.035 Uiso 1 1 calc R U . . .
C18 C 0.38739(12) 1.04781(16) 0.19136(10) 0.0347(5) Uani 1 1 d . . . . .
H18A H 0.389888 1.074278 0.228431 0.042 Uiso 1 1 calc R U . . .
H18B H 0.361882 1.098059 0.163658 0.042 Uiso 1 1 calc R U . . .
C19 C 0.45948(12) 1.02912(18) 0.18555(10) 0.0357(5) Uani 1 1 d . . . . .
H19A H 0.495288 1.050745 0.219161 0.043 Uiso 1 1 calc R U . . .
H19B H 0.466285 1.067570 0.153811 0.043 Uiso 1 1 calc R U . . .
C20 C 0.46280(11) 0.91275(17) 0.17664(9) 0.0311(4) Uani 1 1 d . . . . .
H20A H 0.456095 0.897099 0.137325 0.037 Uiso 1 1 calc R U . . .
H20B H 0.508034 0.884811 0.198112 0.037 Uiso 1 1 calc R U . . .
C21 C 0.56748(10) 0.62107(17) 0.22681(8) 0.0264(4) Uani 1 1 d . . . . .
H21A H 0.566121 0.665373 0.194794 0.032 Uiso 1 1 calc R U . . .
H21B H 0.547882 0.552882 0.213353 0.032 Uiso 1 1 calc R U . . .
C22 C 0.64095(11) 0.6099(2) 0.26316(9) 0.0363(5) Uani 1 1 d . U . . .
H22A H 0.647796 0.542822 0.282529 0.044 Uiso 0.693(14) 1 calc R U P B 1
H22B H 0.674645 0.616259 0.241587 0.044 Uiso 0.693(14) 1 calc R U P B 1
H22C H 0.674224 0.639554 0.245216 0.044 Uiso 0.307(14) 1 calc R U P B 2
H22D H 0.652628 0.536508 0.271647 0.044 Uiso 0.307(14) 1 calc R U P B 2
C9 C 0.3302(4) 0.5308(5) 0.3225(2) 0.0292(12) Uani 0.838(11) 1 d D . P A 1
H9A H 0.314110 0.481162 0.291963 0.035 Uiso 0.838(11) 1 calc R U P A 1
H9B H 0.291786 0.578078 0.322627 0.035 Uiso 0.838(11) 1 calc R U P A 1
C10 C 0.35530(18) 0.4745(3) 0.37724(11) 0.0315(9) Uani 0.838(11) 1 d D . P A 1
H10A H 0.317071 0.462732 0.393844 0.038 Uiso 0.838(11) 1 calc R U P A 1
H10B H 0.376823 0.407575 0.373037 0.038 Uiso 0.838(11) 1 calc R U P A 1
C23 C 0.6476(2) 0.6981(5) 0.3029(3) 0.0303(11) Uani 0.693(14) 1 d D U P B 1
H23A H 0.653508 0.764840 0.285905 0.036 Uiso 0.693(14) 1 calc R U P B 1
H23B H 0.686398 0.687589 0.336527 0.036 Uiso 0.693(14) 1 calc R U P B 1
C24 C 0.5774(2) 0.6908(6) 0.3147(2) 0.0363(13) Uani 0.693(14) 1 d D U P B 1
H24A H 0.577397 0.635076 0.341338 0.044 Uiso 0.693(14) 1 calc R U P B 1
H24B H 0.565481 0.756649 0.329478 0.044 Uiso 0.693(14) 1 calc R U P B 1
C9A C 0.336(2) 0.508(3) 0.3158(10) 0.028(6) Uani 0.162(11) 1 d D . P A 2
H9AA H 0.353521 0.437387 0.312236 0.034 Uiso 0.162(11) 1 calc R U P A 2
H9AB H 0.293032 0.520244 0.286324 0.034 Uiso 0.162(11) 1 calc R U P A 2
C10A C 0.3282(9) 0.5277(18) 0.3722(7) 0.041(5) Uani 0.162(11) 1 d D . P A 2
H10C H 0.307823 0.467222 0.385610 0.050 Uiso 0.162(11) 1 calc R U P A 2
H10D H 0.298541 0.588498 0.371958 0.050 Uiso 0.162(11) 1 calc R U P A 2
C23A C 0.6419(7) 0.6703(13) 0.3158(6) 0.041(3) Uani 0.307(14) 1 d D U P B 2
H23C H 0.642624 0.622737 0.346393 0.050 Uiso 0.307(14) 1 calc R U P B 2
H23D H 0.682775 0.716021 0.326886 0.050 Uiso 0.307(14) 1 calc R U P B 2
C24A C 0.5760(4) 0.7323(8) 0.3000(5) 0.025(2) Uani 0.307(14) 1 d D U P B 2
H24C H 0.558940 0.745382 0.332351 0.031 Uiso 0.307(14) 1 calc R U P B 2
H24D H 0.582907 0.799036 0.283475 0.031 Uiso 0.307(14) 1 calc R U P B 2
Si1 Si 0.68007(2) 0.20476(4) 0.41054(2) 0.01675(10) Uani 1 1 d . . . . .
Si2 Si 0.82097(2) 0.34746(4) 0.44436(2) 0.01630(9) Uani 1 1 d . . . . .
N1 N 0.75045(8) 0.27633(12) 0.42663(6) 0.0183(3) Uani 1 1 d . . . . .
C25 C 0.67839(9) 0.10942(15) 0.34984(8) 0.0225(4) Uani 1 1 d . . . . .
C26 C 0.66326(11) 0.16806(17) 0.29500(8) 0.0290(4) Uani 1 1 d . . . . .
H26A H 0.694541 0.227151 0.299134 0.043 Uiso 1 1 calc R U . . .
H26B H 0.615316 0.192356 0.284470 0.043 Uiso 1 1 calc R U . . .
H26C H 0.670295 0.121980 0.266486 0.043 Uiso 1 1 calc R U . . .
C27 C 0.62599(11) 0.02044(17) 0.34092(9) 0.0301(4) Uani 1 1 d . . . . .
H27A H 0.638005 -0.025164 0.372986 0.045 Uiso 1 1 calc R U . . .
H27B H 0.627093 -0.018606 0.308153 0.045 Uiso 1 1 calc R U . . .
H27C H 0.579516 0.048419 0.335952 0.045 Uiso 1 1 calc R U . . .
C28 C 0.75051(10) 0.06172(16) 0.35821(8) 0.0251(4) Uani 1 1 d . . . . .
H28A H 0.784725 0.116754 0.361712 0.038 Uiso 1 1 calc R U . . .
H28B H 0.750279 0.018303 0.326586 0.038 Uiso 1 1 calc R U . . .
H28C H 0.762409 0.019732 0.391648 0.038 Uiso 1 1 calc R U . . .
C29 C 0.67264(9) 0.12058(15) 0.47327(8) 0.0227(4) Uani 1 1 d . . . . .
C30 C 0.60136(10) 0.07292(17) 0.46864(9) 0.0302(4) Uani 1 1 d . . . . .
H30A H 0.567040 0.127911 0.464783 0.045 Uiso 1 1 calc R U . . .
H30B H 0.603612 0.032722 0.501768 0.045 Uiso 1 1 calc R U . . .
H30C H 0.588048 0.027777 0.436425 0.045 Uiso 1 1 calc R U . . .
C31 C 0.72484(10) 0.03136(17) 0.48383(9) 0.0280(4) Uani 1 1 d . . . . .
H31A H 0.711706 -0.017700 0.453302 0.042 Uiso 1 1 calc R U . . .
H31B H 0.725009 -0.003570 0.518073 0.042 Uiso 1 1 calc R U . . .
H31C H 0.771092 0.058485 0.486831 0.042 Uiso 1 1 calc R U . . .
C32 C 0.69315(11) 0.18594(17) 0.52593(8) 0.0278(4) Uani 1 1 d . . . . .
H32A H 0.737812 0.219079 0.529347 0.042 Uiso 1 1 calc R U . . .
H32B H 0.696795 0.141553 0.557846 0.042 Uiso 1 1 calc R U . . .
H32C H 0.657927 0.238815 0.524160 0.042 Uiso 1 1 calc R U . . .
C33 C 0.59619(9) 0.29118(15) 0.38772(8) 0.0228(4) Uani 1 1 d . . . . .
C34 C 0.60846(9) 0.37879(15) 0.35068(8) 0.0250(4) Uani 1 1 d . . . . .
H34A H 0.650004 0.417289 0.370018 0.037 Uiso 1 1 calc R U . . .
H34B H 0.568533 0.425224 0.341658 0.037 Uiso 1 1 calc R U . . .
H34C H 0.614655 0.349608 0.316801 0.037 Uiso 1 1 calc R U . . .
C35 C 0.52887(10) 0.23571(18) 0.35686(10) 0.0313(4) Uani 1 1 d . . . . .
H35A H 0.533418 0.208415 0.322074 0.047 Uiso 1 1 calc R U . . .
H35B H 0.490284 0.284531 0.349470 0.047 Uiso 1 1 calc R U . . .
H35C H 0.520110 0.178920 0.379419 0.047 Uiso 1 1 calc R U . . .
C36 C 0.58289(10) 0.34518(17) 0.43751(9) 0.0289(4) Uani 1 1 d . . . . .
H36A H 0.570938 0.293724 0.461550 0.043 Uiso 1 1 calc R U . . .
H36B H 0.544636 0.394033 0.424970 0.043 Uiso 1 1 calc R U . . .
H36C H 0.624615 0.382253 0.457819 0.043 Uiso 1 1 calc R U . . .
C37 C 0.84355(9) 0.40420(15) 0.37929(8) 0.0212(4) Uani 1 1 d . . . . .
C38 C 0.89627(10) 0.49260(16) 0.38942(9) 0.0275(4) Uani 1 1 d . . . . .
H38A H 0.877881 0.552090 0.404471 0.041 Uiso 1 1 calc R U . . .
H38B H 0.905000 0.511960 0.354687 0.041 Uiso 1 1 calc R U . . .
H38C H 0.939555 0.470146 0.415577 0.041 Uiso 1 1 calc R U . . .
C39 C 0.77721(10) 0.44291(16) 0.33751(8) 0.0256(4) Uani 1 1 d . . . . .
H39A H 0.743219 0.387004 0.328553 0.038 Uiso 1 1 calc R U . . .
H39B H 0.787949 0.465588 0.304044 0.038 Uiso 1 1 calc R U . . .
H39C H 0.758185 0.500790 0.353317 0.038 Uiso 1 1 calc R U . . .
C40 C 0.87107(10) 0.31835(16) 0.34923(8) 0.0250(4) Uani 1 1 d . . . . .
H40A H 0.916943 0.296756 0.371622 0.037 Uiso 1 1 calc R U . . .
H40B H 0.874301 0.344283 0.313805 0.037 Uiso 1 1 calc R U . . .
H40C H 0.839478 0.259382 0.343160 0.037 Uiso 1 1 calc R U . . .
C41 C 0.90135(9) 0.26673(15) 0.48684(8) 0.0209(4) Uani 1 1 d . . . . .
C42 C 0.90050(9) 0.16045(15) 0.46015(8) 0.0231(4) Uani 1 1 d . . . . .
H42A H 0.856078 0.126749 0.456952 0.035 Uiso 1 1 calc R U . . .
H42B H 0.937979 0.118121 0.482914 0.035 Uiso 1 1 calc R U . . .
H42C H 0.906914 0.168650 0.423542 0.035 Uiso 1 1 calc R U . . .
C43 C 0.89702(10) 0.24486(17) 0.54522(8) 0.0275(4) Uani 1 1 d . . . . .
H43A H 0.903385 0.309217 0.566228 0.041 Uiso 1 1 calc R U . . .
H43B H 0.933269 0.195836 0.563298 0.041 Uiso 1 1 calc R U . . .
H43C H 0.851663 0.215562 0.543379 0.041 Uiso 1 1 calc R U . . .
C44 C 0.97290(9) 0.31474(16) 0.49200(9) 0.0266(4) Uani 1 1 d . . . . .
H44A H 0.980185 0.319718 0.455537 0.040 Uiso 1 1 calc R U . . .
H44B H 1.008938 0.271280 0.515656 0.040 Uiso 1 1 calc R U . . .
H44C H 0.975013 0.383704 0.508093 0.040 Uiso 1 1 calc R U . . .
C45 C 0.81122(9) 0.46580(15) 0.49021(8) 0.0238(4) Uani 1 1 d . . . . .
C46 C 0.77366(11) 0.43201(18) 0.53225(9) 0.0299(4) Uani 1 1 d . . . . .
H46A H 0.730260 0.397662 0.513160 0.045 Uiso 1 1 calc R U . . .
H46B H 0.763739 0.492604 0.551757 0.045 Uiso 1 1 calc R U . . .
H46C H 0.803063 0.384227 0.558637 0.045 Uiso 1 1 calc R U . . .
C47 C 0.87920(10) 0.51751(16) 0.52223(9) 0.0292(4) Uani 1 1 d . . . . .
H47A H 0.907879 0.467719 0.547759 0.044 Uiso 1 1 calc R U . . .
H47B H 0.869079 0.576322 0.542878 0.044 Uiso 1 1 calc R U . . .
H47C H 0.904002 0.541447 0.496469 0.044 Uiso 1 1 calc R U . . .
C48 C 0.76548(10) 0.55058(16) 0.45593(9) 0.0289(4) Uani 1 1 d . . . . .
H48A H 0.788838 0.580610 0.430575 0.043 Uiso 1 1 calc R U . . .
H48B H 0.757221 0.604358 0.480410 0.043 Uiso 1 1 calc R U . . .
H48C H 0.721252 0.520801 0.434958 0.043 Uiso 1 1 calc R U . . .
O8 O 0.56517(9) 0.77826(16) 0.43508(7) 0.0425(4) Uani 1 1 d D . . . .
C53 C 0.53255(12) 0.8010(2) 0.47682(9) 0.0346(5) Uani 1 1 d D . . . .
H53C H 0.493453 0.753458 0.474462 0.041 Uiso 0.449(16) 1 calc R U P C 2
H53D H 0.515018 0.872633 0.473211 0.041 Uiso 0.449(16) 1 calc R U P C 2
H53A H 0.487139 0.766102 0.468609 0.041 Uiso 0.551(16) 1 calc R U P C 1
H53B H 0.525011 0.876144 0.478427 0.041 Uiso 0.551(16) 1 calc R U P C 1
C54 C 0.5795(6) 0.7631(13) 0.5316(5) 0.053(4) Uani 0.551(16) 1 d D . P C 1
H54A H 0.582388 0.813894 0.561276 0.063 Uiso 0.551(16) 1 calc R U P C 1
H54B H 0.563597 0.696168 0.542275 0.063 Uiso 0.551(16) 1 calc R U P C 1
C55 C 0.6481(3) 0.7525(8) 0.5185(2) 0.0343(15) Uani 0.551(16) 1 d D . P C 1
H55A H 0.677922 0.700247 0.542251 0.041 Uiso 0.551(16) 1 calc R U P C 1
H55B H 0.672992 0.819022 0.522723 0.041 Uiso 0.551(16) 1 calc R U P C 1
C56 C 0.6255(6) 0.7180(11) 0.4589(5) 0.052(3) Uani 0.551(16) 1 d D . P C 1
H56A H 0.661953 0.732080 0.440709 0.063 Uiso 0.551(16) 1 calc R U P C 1
H56B H 0.614572 0.643535 0.456043 0.063 Uiso 0.551(16) 1 calc R U P C 1
C54A C 0.5882(8) 0.7867(14) 0.5305(4) 0.037(3) Uani 0.449(16) 1 d D . P C 2
H54C H 0.568424 0.761099 0.559568 0.045 Uiso 0.449(16) 1 calc R U P C 2
H54D H 0.613023 0.852055 0.542868 0.045 Uiso 0.449(16) 1 calc R U P C 2
C55A C 0.6362(5) 0.7065(9) 0.5165(3) 0.0353(18) Uani 0.449(16) 1 d D . P C 2
H55C H 0.683214 0.708445 0.542450 0.042 Uiso 0.449(16) 1 calc R U P C 2
H55D H 0.617233 0.635823 0.514837 0.042 Uiso 0.449(16) 1 calc R U P C 2
C56A C 0.6347(6) 0.7470(11) 0.4604(5) 0.035(3) Uani 0.449(16) 1 d D . P C 2
H56C H 0.666625 0.806110 0.463750 0.042 Uiso 0.449(16) 1 calc R U P C 2
H56D H 0.648715 0.692489 0.438437 0.042 Uiso 0.449(16) 1 calc R U P C 2
C49 C 0.58159(12) 0.41749(19) 0.10773(9) 0.0380(5) Uani 1 1 d D U . . .
H49A H 0.605835 0.484022 0.117824 0.046 Uiso 0.74(2) 1 calc R U P D 1
H49B H 0.549817 0.423447 0.070172 0.046 Uiso 0.74(2) 1 calc R U P D 1
H49C H 0.604170 0.485166 0.107644 0.046 Uiso 0.26(2) 1 calc R U P D 2
H49D H 0.542933 0.411636 0.073665 0.046 Uiso 0.26(2) 1 calc R U P D 2
C50 C 0.63311(12) 0.3316(2) 0.11027(9) 0.0363(5) Uani 1 1 d . . . . .
H50A H 0.675745 0.357768 0.102948 0.044 Uiso 1 1 calc R U . . .
H50B H 0.613118 0.276314 0.083689 0.044 Uiso 1 1 calc R U . . .
C51 C 0.64726(15) 0.2940(2) 0.16884(11) 0.0438(6) Uani 1 1 d D U . . .
H51A H 0.680133 0.339451 0.195045 0.053 Uiso 0.74(2) 1 calc R U P D 1
H51B H 0.664803 0.222414 0.173107 0.053 Uiso 0.74(2) 1 calc R U P D 1
H51C H 0.650707 0.217965 0.170092 0.053 Uiso 0.26(2) 1 calc R U P D 2
H51D H 0.691356 0.323028 0.191851 0.053 Uiso 0.26(2) 1 calc R U P D 2
O7 O 0.5437(3) 0.3913(5) 0.1462(2) 0.0299(10) Uani 0.74(2) 1 d D U P D 1
C52 C 0.5742(3) 0.3015(6) 0.1753(4) 0.0398(15) Uani 0.74(2) 1 d D U P D 1
H52A H 0.546935 0.239538 0.159860 0.048 Uiso 0.74(2) 1 calc R U P D 1
H52B H 0.576064 0.307194 0.214604 0.048 Uiso 0.74(2) 1 calc R U P D 1
O7A O 0.5567(12) 0.4094(17) 0.1536(7) 0.047(4) Uani 0.26(2) 1 d D U P D 2
C52A C 0.5892(11) 0.3285(19) 0.1895(8) 0.049(4) Uani 0.26(2) 1 d D U P D 2
H52C H 0.556450 0.271238 0.188421 0.058 Uiso 0.26(2) 1 calc R U P D 2
H52D H 0.606495 0.353749 0.227710 0.058 Uiso 0.26(2) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 -1 0.1094
10 0 -14 0.1876
0 1 0 0.1639
0 -1 0 0.1353
-6 -4 15 0.1772
-6 0 16 0.1808
4 -7 -10 0.1695
6 0 -16 0.2080
8 -6 4 0.1156
11 -4 -8 0.1666
8 -3 8 0.1189
-9 3 -7 0.1310
13 -1 -8 0.1517
8 2 9 0.1251
12 3 -5 0.1429
-9 -2 -8 0.1245
1 1 1 0.1550
8 6 0 0.1479
-6 7 -3 0.1290
-4 7 -7 0.1502
-9 6 4 0.1340
-12 3 4 0.0984
-12 -2 8 0.1250
-2 0 -1 0.1004
-9 -4 -5 0.1068
10 4 2 0.1135
-1 1 2 0.1485
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 I1 90.55(3) . . ?
O2 Sr1 I1 95.16(3) . . ?
O2 Sr1 O1 70.51(4) . . ?
O2 Sr1 O3 74.27(4) . . ?
O2 Sr1 O4 144.34(4) . . ?
O2 Sr1 O6 85.22(5) . . ?
O3 Sr1 I1 88.32(3) . . ?
O3 Sr1 O1 144.51(4) . . ?
O3 Sr1 O4 71.06(4) . . ?
O4 Sr1 I1 91.96(3) . . ?
O4 Sr1 O1 144.42(4) . . ?
O5 Sr1 I1 89.97(3) . . ?
O5 Sr1 O1 72.93(4) . . ?
O5 Sr1 O2 143.10(4) . . ?
O5 Sr1 O3 142.52(4) . . ?
O5 Sr1 O4 71.59(4) . . ?
O5 Sr1 O6 90.61(5) . . ?
O6 Sr1 I1 178.46(3) . . ?
O6 Sr1 O1 90.99(4) . . ?
O6 Sr1 O3 90.35(5) . . ?
O6 Sr1 O4 86.87(4) . . ?
C1 O1 Sr1 120.71(11) . . ?
C1 O1 C4 109.10(14) . . ?
C4 O1 Sr1 129.75(11) . . ?
C5 O2 Sr1 122.83(11) . . ?
C8 O2 Sr1 126.97(11) . . ?
C8 O2 C5 109.10(14) . . ?
C12 O3 Sr1 125.34(11) . . ?
C12 O3 C9 108.5(3) . . ?
C12 O3 C9A 110.3(12) . . ?
C9 O3 Sr1 126.0(3) . . ?
C9A O3 Sr1 123.3(10) . . ?
C13 O4 Sr1 120.01(11) . . ?
C13 O4 C16 107.01(14) . . ?
C16 O4 Sr1 131.29(10) . . ?
C17 O5 Sr1 124.34(11) . . ?
C17 O5 C20 106.11(15) . . ?
C20 O5 Sr1 128.96(12) . . ?
C21 O6 Sr1 123.71(11) . . ?
C21 O6 C24 108.2(2) . . ?
C24 O6 Sr1 127.87(18) . . ?
C24A O6 Sr1 125.0(4) . . ?
C24A O6 C21 107.3(4) . . ?
O1 C1 H1A 110.5 . . ?
O1 C1 H1B 110.5 . . ?
O1 C1 C2 106.32(16) . . ?
H1A C1 H1B 108.7 . . ?
C2 C1 H1A 110.5 . . ?
C2 C1 H1B 110.5 . . ?
C1 C2 H2A 111.3 . . ?
C1 C2 H2B 111.3 . . ?
C1 C2 C3 102.35(16) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C4 C3 C2 101.94(15) . . ?
C4 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
O1 C4 C3 105.89(15) . . ?
O1 C4 H4A 110.6 . . ?
O1 C4 H4B 110.6 . . ?
C3 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
O2 C5 H5A 110.7 . . ?
O2 C5 H5B 110.7 . . ?
O2 C5 C6 105.01(15) . . ?
H5A C5 H5B 108.8 . . ?
C6 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C5 C6 H6A 111.4 . . ?
C5 C6 H6B 111.4 . . ?
C5 C6 C7 101.88(17) . . ?
H6A C6 H6B 109.3 . . ?
C7 C6 H6A 111.4 . . ?
C7 C6 H6B 111.4 . . ?
C6 C7 H7A 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
C8 C7 C6 103.14(17) . . ?
C8 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
O2 C8 C7 106.40(16) . . ?
O2 C8 H8A 110.4 . . ?
O2 C8 H8B 110.4 . . ?
C7 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
H11A C11 H11B 109.2 . . ?
H11C C11 H11D 109.2 . . ?
C12 C11 H11A 111.4 . . ?
C12 C11 H11B 111.4 . . ?
C12 C11 H11C 111.3 . . ?
C12 C11 H11D 111.3 . . ?
C12 C11 C10A 102.2(5) . . ?
C10 C11 H11A 111.4 . . ?
C10 C11 H11B 111.4 . . ?
C10 C11 C12 101.96(18) . . ?
C10A C11 H11C 111.3 . . ?
C10A C11 H11D 111.3 . . ?
O3 C12 C11 105.70(16) . . ?
O3 C12 H12A 110.6 . . ?
O3 C12 H12B 110.6 . . ?
C11 C12 H12A 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
O4 C13 H13A 111.0 . . ?
O4 C13 H13B 111.0 . . ?
O4 C13 C14 103.95(15) . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
C13 C14 C15 102.36(16) . . ?
H14A C14 H14B 109.2 . . ?
C15 C14 H14A 111.3 . . ?
C15 C14 H14B 111.3 . . ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
H15A C15 H15B 109.0 . . ?
C16 C15 C14 104.07(16) . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
O4 C16 C15 106.81(14) . . ?
O4 C16 H16A 110.4 . . ?
O4 C16 H16B 110.4 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
O5 C17 H17A 110.6 . . ?
O5 C17 H17B 110.6 . . ?
O5 C17 C18 105.74(17) . . ?
H17A C17 H17B 108.7 . . ?
C18 C17 H17A 110.6 . . ?
C18 C17 H17B 110.6 . . ?
C17 C18 H18A 110.8 . . ?
C17 C18 H18B 110.8 . . ?
C17 C18 C19 104.82(17) . . ?
H18A C18 H18B 108.9 . . ?
C19 C18 H18A 110.8 . . ?
C19 C18 H18B 110.8 . . ?
C18 C19 H19A 110.8 . . ?
C18 C19 H19B 110.8 . . ?
C18 C19 C20 104.73(17) . . ?
H19A C19 H19B 108.9 . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
O5 C20 C19 105.63(17) . . ?
O5 C20 H20A 110.6 . . ?
O5 C20 H20B 110.6 . . ?
C19 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
O6 C21 H21A 110.5 . . ?
O6 C21 H21B 110.5 . . ?
O6 C21 C22 106.03(16) . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C21 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
C21 C22 H22C 110.9 . . ?
C21 C22 H22D 110.9 . . ?
C21 C22 C23A 104.4(5) . . ?
H22A C22 H22B 109.1 . . ?
H22C C22 H22D 108.9 . . ?
C23 C22 C21 102.8(3) . . ?
C23 C22 H22A 111.2 . . ?
C23 C22 H22B 111.2 . . ?
C23A C22 H22C 110.9 . . ?
C23A C22 H22D 110.9 . . ?
O3 C9 H9A 110.7 . . ?
O3 C9 H9B 110.7 . . ?
O3 C9 C10 105.4(5) . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 H9A 110.7 . . ?
C10 C9 H9B 110.7 . . ?
C11 C10 C9 101.9(4) . . ?
C11 C10 H10A 111.4 . . ?
C11 C10 H10B 111.4 . . ?
C9 C10 H10A 111.4 . . ?
C9 C10 H10B 111.4 . . ?
H10A C10 H10B 109.3 . . ?
C22 C23 H23A 111.8 . . ?
C22 C23 H23B 111.8 . . ?
C22 C23 C24 99.9(4) . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23A 111.8 . . ?
C24 C23 H23B 111.8 . . ?
O6 C24 C23 103.8(4) . . ?
O6 C24 H24A 111.0 . . ?
O6 C24 H24B 111.0 . . ?
C23 C24 H24A 111.0 . . ?
C23 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
O3 C9A H9AA 112.2 . . ?
O3 C9A H9AB 112.2 . . ?
O3 C9A C10A 97.8(19) . . ?
H9AA C9A H9AB 109.8 . . ?
C10A C9A H9AA 112.2 . . ?
C10A C9A H9AB 112.2 . . ?
C11 C10A H10C 111.0 . . ?
C11 C10A H10D 111.0 . . ?
C9A C10A C11 104.0(18) . . ?
C9A C10A H10C 111.0 . . ?
C9A C10A H10D 111.0 . . ?
H10C C10A H10D 109.0 . . ?
C22 C23A H23C 110.9 . . ?
C22 C23A H23D 110.9 . . ?
H23C C23A H23D 108.9 . . ?
C24A C23A C22 104.4(9) . . ?
C24A C23A H23C 110.9 . . ?
C24A C23A H23D 110.9 . . ?
O6 C24A C23A 103.4(9) . . ?
O6 C24A H24C 111.1 . . ?
O6 C24A H24D 111.1 . . ?
C23A C24A H24C 111.1 . . ?
C23A C24A H24D 111.1 . . ?
H24C C24A H24D 109.0 . . ?
N1 Si1 C25 111.76(8) . . ?
N1 Si1 C29 111.67(8) . . ?
N1 Si1 C33 111.03(8) . . ?
C25 Si1 C29 107.19(8) . . ?
C25 Si1 C33 107.69(8) . . ?
C29 Si1 C33 107.26(8) . . ?
N1 Si2 C37 111.46(8) . . ?
N1 Si2 C41 111.33(8) . . ?
N1 Si2 C45 112.03(8) . . ?
C41 Si2 C37 107.83(8) . . ?
C45 Si2 C37 106.77(9) . . ?
C45 Si2 C41 107.15(8) . . ?
Si2 N1 Si1 178.57(11) . . ?
C26 C25 Si1 110.62(14) . . ?
C27 C25 Si1 116.46(14) . . ?
C27 C25 C26 106.62(16) . . ?
C27 C25 C28 107.55(16) . . ?
C28 C25 Si1 109.79(12) . . ?
C28 C25 C26 105.14(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Si1 116.37(13) . . ?
C31 C29 Si1 110.68(13) . . ?
C31 C29 C30 106.85(16) . . ?
C31 C29 C32 105.17(16) . . ?
C32 C29 Si1 109.47(13) . . ?
C32 C29 C30 107.68(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 Si1 109.02(12) . . ?
C34 C33 C35 107.79(16) . . ?
C35 C33 Si1 116.25(14) . . ?
C36 C33 Si1 110.67(13) . . ?
C36 C33 C34 105.18(16) . . ?
C36 C33 C35 107.33(16) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Si2 116.80(14) . . ?
C38 C37 C39 107.31(16) . . ?
C38 C37 C40 107.08(15) . . ?
C39 C37 Si2 109.68(12) . . ?
C39 C37 C40 105.08(16) . . ?
C40 C37 Si2 110.20(13) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 Si2 109.33(12) . . ?
C42 C41 C43 105.27(16) . . ?
C42 C41 C44 107.07(15) . . ?
C43 C41 Si2 111.28(12) . . ?
C43 C41 C44 107.46(16) . . ?
C44 C41 Si2 115.83(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 Si2 109.82(14) . . ?
C46 C45 C48 105.21(16) . . ?
C47 C45 Si2 115.44(13) . . ?
C47 C45 C46 107.38(16) . . ?
C47 C45 C48 106.83(17) . . ?
C48 C45 Si2 111.58(13) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C53 O8 C56 108.4(5) . . ?
C56A O8 C53 109.0(6) . . ?
O8 C53 H53C 110.7 . . ?
O8 C53 H53D 110.7 . . ?
O8 C53 H53A 110.1 . . ?
O8 C53 H53B 110.1 . . ?
O8 C53 C54 108.2(6) . . ?
O8 C53 C54A 105.3(6) . . ?
H53C C53 H53D 108.8 . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
C54A C53 H53C 110.7 . . ?
C54A C53 H53D 110.7 . . ?
C53 C54 H54A 111.5 . . ?
C53 C54 H54B 111.5 . . ?
H54A C54 H54B 109.3 . . ?
C55 C54 C53 101.4(9) . . ?
C55 C54 H54A 111.5 . . ?
C55 C54 H54B 111.5 . . ?
C54 C55 H55A 111.3 . . ?
C54 C55 H55B 111.3 . . ?
C54 C55 C56 102.2(9) . . ?
H55A C55 H55B 109.2 . . ?
C56 C55 H55A 111.3 . . ?
C56 C55 H55B 111.3 . . ?
O8 C56 C55 103.9(7) . . ?
O8 C56 H56A 111.0 . . ?
O8 C56 H56B 111.0 . . ?
C55 C56 H56A 111.0 . . ?
C55 C56 H56B 111.0 . . ?
H56A C56 H56B 109.0 . . ?
C53 C54A H54C 111.1 . . ?
C53 C54A H54D 111.1 . . ?
C53 C54A C55A 103.3(9) . . ?
H54C C54A H54D 109.1 . . ?
C55A C54A H54C 111.1 . . ?
C55A C54A H54D 111.1 . . ?
C54A C55A H55C 112.2 . . ?
C54A C55A H55D 112.2 . . ?
H55C C55A H55D 109.8 . . ?
C56A C55A C54A 97.9(10) . . ?
C56A C55A H55C 112.2 . . ?
C56A C55A H55D 112.2 . . ?
O8 C56A C55A 106.2(8) . . ?
O8 C56A H56C 110.5 . . ?
O8 C56A H56D 110.5 . . ?
C55A C56A H56C 110.5 . . ?
C55A C56A H56D 110.5 . . ?
H56C C56A H56D 108.7 . . ?
H49A C49 H49B 108.6 . . ?
H49C C49 H49D 108.4 . . ?
C50 C49 H49A 110.4 . . ?
C50 C49 H49B 110.4 . . ?
C50 C49 H49C 110.0 . . ?
C50 C49 H49D 110.0 . . ?
O7 C49 H49A 110.4 . . ?
O7 C49 H49B 110.4 . . ?
O7 C49 C50 106.7(3) . . ?
O7A C49 H49C 110.0 . . ?
O7A C49 H49D 110.0 . . ?
O7A C49 C50 108.3(7) . . ?
C49 C50 H50A 111.3 . . ?
C49 C50 H50B 111.3 . . ?
C49 C50 C51 102.44(19) . . ?
H50A C50 H50B 109.2 . . ?
C51 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
C50 C51 H51A 111.9 . . ?
C50 C51 H51B 111.9 . . ?
C50 C51 H51C 110.2 . . ?
C50 C51 H51D 110.2 . . ?
C50 C51 C52 99.6(3) . . ?
H51A C51 H51B 109.6 . . ?
H51C C51 H51D 108.5 . . ?
C52 C51 H51A 111.9 . . ?
C52 C51 H51B 111.9 . . ?
C52A C51 C50 107.6(7) . . ?
C52A C51 H51C 110.2 . . ?
C52A C51 H51D 110.2 . . ?
C52 O7 C49 108.1(4) . . ?
C51 C52 H52A 110.4 . . ?
C51 C52 H52B 110.4 . . ?
O7 C52 C51 106.4(3) . . ?
O7 C52 H52A 110.4 . . ?
O7 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C49 O7A C52A 112.3(13) . . ?
C51 C52A H52C 110.7 . . ?
C51 C52A H52D 110.7 . . ?
O7A C52A C51 105.3(12) . . ?
O7A C52A H52C 110.7 . . ?
O7A C52A H52D 110.7 . . ?
H52C C52A H52D 108.8 . . ?
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
I1 Sr1 3.23124(18) . ?
Sr1 O1 2.6201(13) . ?
Sr1 O2 2.5623(13) . ?
Sr1 O3 2.5669(13) . ?
Sr1 O4 2.6003(13) . ?
Sr1 O5 2.5622(13) . ?
Sr1 O6 2.5628(13) . ?
O1 C1 1.448(2) . ?
O1 C4 1.449(2) . ?
O2 C5 1.451(2) . ?
O2 C8 1.448(2) . ?
O3 C12 1.450(2) . ?
O3 C9 1.457(8) . ?
O3 C9A 1.50(4) . ?
O4 C13 1.442(2) . ?
O4 C16 1.456(2) . ?
O5 C17 1.438(2) . ?
O5 C20 1.440(2) . ?
O6 C21 1.447(2) . ?
O6 C24 1.473(4) . ?
O6 C24A 1.437(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.518(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.523(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.508(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.520(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.511(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12 1.516(3) . ?
C11 C10 1.501(4) . ?
C11 C10A 1.644(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.531(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.530(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.512(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.523(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.532(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.515(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.508(7) . ?
C22 C23A 1.545(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.532(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.512(14) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.508(12) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
Si1 N1 1.6487(16) . ?
Si1 C25 1.970(2) . ?
Si1 C29 1.9723(19) . ?
Si1 C33 1.9758(19) . ?
Si2 N1 1.6484(16) . ?
Si2 C37 1.9767(19) . ?
Si2 C41 1.9752(19) . ?
Si2 C45 1.971(2) . ?
C25 C26 1.540(3) . ?
C25 C27 1.539(3) . ?
C25 C28 1.540(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.539(3) . ?
C29 C31 1.537(3) . ?
C29 C32 1.538(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.540(3) . ?
C33 C35 1.541(3) . ?
C33 C36 1.534(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.536(3) . ?
C37 C39 1.538(3) . ?
C37 C40 1.541(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.535(3) . ?
C41 C43 1.536(3) . ?
C41 C44 1.544(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.538(3) . ?
C45 C47 1.537(3) . ?
C45 C48 1.538(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O8 C53 1.428(3) . ?
O8 C56 1.429(9) . ?
O8 C56A 1.427(11) . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.527(9) . ?
C53 C54A 1.513(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.518(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.520(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C55A 1.531(19) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C56A 1.511(11) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C50 1.513(4) . ?
C49 O7 1.442(4) . ?
C49 O7A 1.396(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.514(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C51 C52 1.533(5) . ?
C51 C52A 1.481(12) . ?
O7 C52 1.424(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O7A C52A 1.424(13) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sr1 O1 C1 C2 177.87(11) . . . . ?
Sr1 O1 C4 C3 157.09(12) . . . . ?
Sr1 O2 C5 C6 -147.47(13) . . . . ?
Sr1 O2 C8 C7 170.42(13) . . . . ?
Sr1 O3 C12 C11 162.32(13) . . . . ?
Sr1 O3 C9 C10 172.2(2) . . . . ?
Sr1 O3 C9A C10A -146.7(14) . . . . ?
Sr1 O4 C13 C14 -129.60(13) . . . . ?
Sr1 O4 C16 C15 145.04(13) . . . . ?
Sr1 O5 C17 C18 151.56(13) . . . . ?
Sr1 O5 C20 C19 -154.45(13) . . . . ?
Sr1 O6 C21 C22 -171.06(14) . . . . ?
Sr1 O6 C24 C23 -162.4(3) . . . . ?
Sr1 O6 C24A C23A 162.6(9) . . . . ?
O1 C1 C2 C3 29.2(2) . . . . ?
O2 C5 C6 C7 -35.7(2) . . . . ?
O3 C9 C10 C11 32.6(5) . . . . ?
O3 C9A C10A C11 -40(2) . . . . ?
O4 C13 C14 C15 -39.3(2) . . . . ?
O5 C17 C18 C19 23.9(2) . . . . ?
O6 C21 C22 C23 -29.3(3) . . . . ?
O6 C21 C22 C23A -9.2(8) . . . . ?
C1 O1 C4 C3 -15.2(2) . . . . ?
C1 C2 C3 C4 -37.26(19) . . . . ?
C2 C3 C4 O1 32.83(19) . . . . ?
C4 O1 C1 C2 -9.0(2) . . . . ?
C5 O2 C8 C7 2.3(2) . . . . ?
C5 C6 C7 C8 36.4(2) . . . . ?
C6 C7 C8 O2 -24.5(2) . . . . ?
C8 O2 C5 C6 21.3(2) . . . . ?
C12 O3 C9 C10 -11.8(5) . . . . ?
C12 O3 C9A C10A 45(2) . . . . ?
C12 C11 C10 C9 -40.0(4) . . . . ?
C12 C11 C10A C9A 25(2) . . . . ?
C13 O4 C16 C15 -19.7(2) . . . . ?
C13 C14 C15 C16 26.7(2) . . . . ?
C14 C15 C16 O4 -5.4(2) . . . . ?
C16 O4 C13 C14 37.19(19) . . . . ?
C17 O5 C20 C19 34.1(2) . . . . ?
C17 C18 C19 C20 -3.3(2) . . . . ?
C18 C19 C20 O5 -18.3(2) . . . . ?
C20 O5 C17 C18 -36.5(2) . . . . ?
C21 O6 C24 C23 23.3(7) . . . . ?
C21 O6 C24A C23A -39.4(13) . . . . ?
C21 C22 C23 C24 42.1(6) . . . . ?
C21 C22 C23A C24A -13.8(15) . . . . ?
C22 C23 C24 O6 -40.4(7) . . . . ?
C22 C23A C24A O6 32.0(16) . . . . ?
C9 O3 C12 C11 -13.7(3) . . . . ?
C10 C11 C12 O3 33.9(3) . . . . ?
C24 O6 C21 C22 3.5(4) . . . . ?
C9A O3 C12 C11 -29.3(12) . . . . ?
C10A C11 C12 O3 1.6(9) . . . . ?
C24A O6 C21 C22 30.6(6) . . . . ?
O8 C53 C54 C55 18.3(12) . . . . ?
O8 C53 C54A C55A -28.0(12) . . . . ?
C53 O8 C56 C55 -29.1(12) . . . . ?
C53 O8 C56A C55A 24.2(12) . . . . ?
C53 C54 C55 C56 -34.6(15) . . . . ?
C53 C54A C55A C56A 40.2(15) . . . . ?
C54 C55 C56 O8 40.0(16) . . . . ?
C56 O8 C53 C54 6.7(9) . . . . ?
C54A C55A C56A O8 -39.6(15) . . . . ?
C56A O8 C53 C54A 2.8(9) . . . . ?
C49 C50 C51 C52 39.0(4) . . . . ?
C49 C50 C51 C52A 19.9(13) . . . . ?
C49 O7 C52 C51 19.9(6) . . . . ?
C49 O7A C52A C51 9.7(17) . . . . ?
C50 C49 O7 C52 5.9(4) . . . . ?
C50 C49 O7A C52A 3.1(15) . . . . ?
C50 C51 C52 O7 -37.1(6) . . . . ?
C50 C51 C52A O7A -18.7(15) . . . . ?
O7 C49 C50 C51 -29.3(4) . . . . ?
O7A C49 C50 C51 -14.1(12) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0015 0.9967 -0.9907 0.1428 -0.1619 -0.0497
10.0291 -0.2529 -13.7623 -0.2872 0.3374 -0.8965
-0.0003 0.9986 0.0007 -0.0354 -0.1101 -0.0262
0.0003 -0.9986 -0.0007 0.0354 0.1101 0.0262
-5.6361 -3.5258 14.6629 0.0708 0.1968 0.9779
-6.0416 0.3765 16.1907 -0.0866 -0.2486 0.9647
3.5955 -6.5114 -10.3506 0.2974 0.8432 -0.4478
6.0346 -0.4711 -16.1828 0.0902 0.2588 -0.9617
7.5458 -5.9427 3.7898 -0.4626 0.8513 0.2476
11.0567 -3.9718 -7.9959 -0.4142 0.7605 -0.5001
8.2415 -3.2497 7.7099 -0.7340 0.5630 0.3799
-9.0104 3.1845 -6.5611 0.7560 -0.5798 -0.3038
12.7294 -1.1809 -7.5538 -0.6499 0.4971 -0.5749
7.9943 1.5347 9.3422 -0.9376 0.0244 0.3468
12.2291 2.9657 -5.4005 -0.8289 0.0205 -0.5590
-9.0644 -1.8325 -7.6524 0.9727 -0.0251 -0.2305
1.0007 0.9994 0.9961 -0.1405 -0.0855 0.0127
8.3871 6.2317 0.2647 -0.8439 -0.4592 -0.2774
-6.0502 7.0162 -2.5983 0.2770 -0.9320 -0.2337
-3.5801 6.7736 -7.0320 0.2459 -0.8263 -0.5067
-8.5100 6.3903 3.6348 0.2808 -0.9463 0.1600
-12.4402 2.6311 4.4575 0.6758 -0.6411 0.3636
-12.4331 -1.7219 8.2312 0.7096 -0.1707 0.6836
-2.0011 -0.0019 -0.9914 0.1782 -0.0518 -0.0234
-9.3897 -3.8622 -4.9599 0.9828 0.1828 -0.0255
10.2712 4.1279 2.3559 -0.9739 -0.1813 -0.1369
-0.9986 0.9965 2.0035 -0.0260 -0.1424 0.0982
