#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:19:41 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/26/7242604.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_7242604
loop_
_publ_author_name
'Butkiewicz, Helena'
'Sashuk, Volodymyr'
'Danylyuk, Oksana'
_publ_section_title
;
 Incorporation of carboxylated pillar[5]arene and strontium(ii) into
 supramolecular coordination complexes of different nuclearities
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3265
_journal_page_last               3269
_journal_paper_doi               10.1039/D1CE00334H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'2(C55 H46 O30) Sr4, C12 H8 N2, C2 H6 O, 17.5(H2 O)'
_chemical_formula_sum            'C124 H136 N2 O77.5 Sr4'
_chemical_formula_weight         3244.82
_chemical_name_common
'carboxylated pillar[5]arene coordination complex with Sr(II) and phenanthroline'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-08 deposited with the CCDC.	2021-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.186(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5830(11)
_cell_length_b                   23.6561(6)
_cell_length_c                   26.7360(11)
_cell_measurement_reflns_used    5701
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.0035
_cell_measurement_theta_min      3.6991
_cell_volume                     14224.6(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_av_unetI/netI     0.1979
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48739
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        65.086
_diffrn_reflns_theta_max         65.086
_diffrn_reflns_theta_min         5.572
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       prism
_exptl_crystal_F_000             6664
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.788
_refine_diff_density_min         -2.326
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2131
_refine_ls_number_reflns         24152
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1949
_refine_ls_R_factor_gt           0.1146
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1990P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2891
_refine_ls_wR_factor_ref         0.3680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12059
_reflns_number_total             24152
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00334h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7242603--7242605.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C124 H136 N2 O77.50 Sr4'
_cod_database_code               7242604
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.727
_shelx_estimated_absorpt_t_max   0.920
loop_
_space_group_symop_operation_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_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
O1N O 0.1393(13) 0.8988(11) 0.1894(10) 0.100(8) Uiso 0.5 1 d . . P A 1
C1N C 0.1425(16) 0.8708(14) 0.2425(12) 0.076(9) Uiso 0.5 1 d . . P A 1
H1N1 H 0.163137 0.834183 0.239946 0.091 Uiso 0.5 1 calc R U P A 1
H1N2 H 0.168768 0.894915 0.265277 0.091 Uiso 0.5 1 calc R U P A 1
C2N C 0.089(2) 0.860(2) 0.2679(19) 0.122(17) Uiso 0.5 1 d . . P A 1
H2N1 H 0.100464 0.842308 0.300553 0.184 Uiso 0.5 1 calc R U P A 1
H2N2 H 0.068604 0.895621 0.272834 0.184 Uiso 0.5 1 calc R U P A 1
H2N3 H 0.062932 0.834437 0.247314 0.184 Uiso 0.5 1 calc R U P A 1
O1Q O 0.0971(13) 0.8247(11) 0.3695(10) 0.103(8) Uiso 0.5 1 d . . P B 2
C1Q C 0.1123(16) 0.8149(12) 0.3123(11) 0.072(8) Uiso 0.5 1 d D . P B 2
H1Q1 H 0.147212 0.789521 0.312437 0.087 Uiso 0.5 1 calc R U P B 2
H1Q2 H 0.078272 0.795438 0.293671 0.087 Uiso 0.5 1 calc R U P B 2
C2Q C 0.125(2) 0.8680(14) 0.2850(16) 0.099(13) Uiso 0.5 1 d D . P B 2
H2Q1 H 0.133976 0.858719 0.250684 0.149 Uiso 0.5 1 calc R U P B 2
H2Q2 H 0.090488 0.893004 0.283755 0.149 Uiso 0.5 1 calc R U P B 2
H2Q3 H 0.159524 0.887079 0.302548 0.149 Uiso 0.5 1 calc R U P B 2
O4W O -0.0624(4) 0.5886(3) 0.4821(3) 0.0400(18) Uani 1 1 d . . . . .
O5W O 0.0327(4) 0.5063(3) 0.4516(3) 0.049(2) Uani 1 1 d . . . . .
O3W O 0.2984(4) 0.5524(3) 0.4446(3) 0.045(2) Uani 1 1 d . . . . .
O1W O 0.3375(4) 0.6548(5) 0.5098(4) 0.067(3) Uani 1 1 d . . . . .
O6W O 0.1035(5) 0.5368(4) 0.5590(4) 0.070(3) Uani 1 1 d . . . . .
O2W O 0.1706(5) 0.5305(4) 0.4700(3) 0.073(3) Uani 1 1 d . . . . .
O14W O 0.1343(8) 0.7696(6) 0.4567(6) 0.128(6) Uani 1 1 d . . . . .
O11W O 0.0420(11) 0.5438(9) 0.6484(7) 0.193(10) Uani 1 1 d . . . . .
O19W O 0.350(5) 0.267(5) 0.413(4) 0.24(5) Uiso 0.25 1 d . . P C 1
O35W O 0.435(3) 0.227(2) 0.182(2) 0.17(2) Uiso 0.333 1 d . . P D 1
O19A O 0.3692(17) 0.3155(15) 0.4376(13) 0.054(9) Uiso 0.25 1 d . . P E 2
O1S O 0.413(3) 0.265(3) 0.360(2) 0.17(2) Uiso 0.333 1 d D . P F 1
C1S C 0.380(4) 0.303(4) 0.329(3) 0.23(5) Uiso 0.333 1 d D . P F 1
H1S1 H 0.388564 0.341940 0.340816 0.277 Uiso 0.333 1 calc R U P F 1
H1S2 H 0.336609 0.295978 0.331146 0.277 Uiso 0.333 1 calc R U P F 1
C2S C 0.394(4) 0.296(3) 0.276(2) 0.14(3) Uiso 0.333 1 d D . P F 1
H2S1 H 0.371078 0.323265 0.254720 0.206 Uiso 0.333 1 calc R U P F 1
H2S2 H 0.436898 0.303577 0.274363 0.206 Uiso 0.333 1 calc R U P F 1
H2S3 H 0.385042 0.257702 0.264711 0.206 Uiso 0.333 1 calc R U P F 1
O1SB O 0.384(3) 0.259(2) 0.2918(18) 0.15(2) Uiso 0.333 1 d D . P G 2
C1SB C 0.385(4) 0.263(3) 0.2373(18) 0.13(3) Uiso 0.333 1 d D . P G 2
H1S3 H 0.353729 0.234450 0.227951 0.158 Uiso 0.333 1 calc R U P G 2
H1S4 H 0.422447 0.242126 0.234732 0.158 Uiso 0.333 1 calc R U P G 2
C2SB C 0.383(3) 0.293(2) 0.188(2) 0.10(2) Uiso 0.333 1 d D . P G 2
H2S4 H 0.386914 0.265789 0.160765 0.157 Uiso 0.333 1 calc R U P G 2
H2S5 H 0.344500 0.312923 0.181415 0.157 Uiso 0.333 1 calc R U P G 2
H2S6 H 0.415145 0.320814 0.188386 0.157 Uiso 0.333 1 calc R U P G 2
O9W O 0.4288(5) 0.4654(5) 0.5269(4) 0.016(2) Uiso 0.5 1 d . . P H 2
Sr1 Sr 0.22843(4) 0.62697(4) 0.47928(3) 0.0287(2) Uani 1 1 d . . . I 2
Sr2 Sr 0.04940(5) 0.60468(4) 0.49256(4) 0.0383(3) Uani 1 1 d . . . I 2
Sr3 Sr 0.23537(8) 0.80525(7) 0.50396(6) 0.0771(5) Uani 1 1 d . . . I 2
O15W O 0.3330(10) 0.7637(8) 0.5419(7) 0.067(5) Uiso 0.5 1 d . . P I 2
O1Z O 0.434(2) 0.316(2) 0.565(2) 0.22(2) Uiso 0.5 1 d . . P J 2
O1M O 0.1956(14) 0.8764(11) 0.4323(9) 0.112(11) Uani 0.5 1 d . . P I 2
C8G C 0.3527(11) 0.3765(16) 0.1063(9) 0.22(2) Uani 1 1 d D . . . .
H8G1 H 0.384866 0.351906 0.121613 0.261 Uiso 1 1 calc R U . K 1
H8G2 H 0.370880 0.407471 0.088048 0.261 Uiso 1 1 calc R U . K 1
N1X N 0.2663(8) 0.8690(6) 0.5827(6) 0.095(5) Uani 1 1 d . . . . .
N2X N 0.1488(7) 0.8546(5) 0.5544(5) 0.076(4) Uani 1 1 d . . . . .
C1X C 0.3244(10) 0.8783(9) 0.5976(11) 0.121(9) Uani 1 1 d . . . . .
H1X H 0.353334 0.862986 0.577833 0.145 Uiso 1 1 calc R U . . .
C2X C 0.3441(13) 0.9093(10) 0.6404(13) 0.163(14) Uani 1 1 d . . . . .
H2X H 0.385197 0.916619 0.648423 0.196 Uiso 1 1 calc R U . . .
C3X C 0.3033(15) 0.9284(8) 0.6699(10) 0.124(9) Uani 1 1 d . . . . .
H3X H 0.316743 0.946731 0.700418 0.149 Uiso 1 1 calc R U . . .
C4X C 0.2412(13) 0.9225(7) 0.6578(7) 0.097(7) Uani 1 1 d . . . . .
C5X C 0.2262(10) 0.8917(6) 0.6123(7) 0.083(6) Uani 1 1 d . . . . .
C6X C 0.1985(16) 0.9392(8) 0.6845(9) 0.129(13) Uani 1 1 d . . . . .
H6X H 0.210617 0.955041 0.716495 0.155 Uiso 1 1 calc R U . . .
C7X C 0.1424(14) 0.9367(8) 0.6725(8) 0.104(10) Uani 1 1 d . . . . .
H7X H 0.115118 0.952910 0.693390 0.124 Uiso 1 1 calc R U . . .
C8X C 0.1218(10) 0.9087(6) 0.6264(7) 0.080(6) Uani 1 1 d . . . . .
C9X C 0.0616(16) 0.9040(9) 0.6125(12) 0.167(18) Uani 1 1 d . . . . .
H9X H 0.031983 0.920469 0.630991 0.200 Uiso 1 1 calc R U . . .
C10X C 0.0477(10) 0.8713(8) 0.5665(11) 0.120(10) Uani 1 1 d . . . . .
H10X H 0.007466 0.866016 0.553539 0.144 Uiso 1 1 calc R U . . .
C11X C 0.0928(9) 0.8481(7) 0.5422(9) 0.091(7) Uani 1 1 d . . . . .
H11X H 0.081702 0.825168 0.513683 0.109 Uiso 1 1 calc R U . . .
C12X C 0.1629(9) 0.8834(5) 0.5958(6) 0.069(5) Uani 1 1 d . . . . .
C1A C 0.3020(5) 0.8873(4) 0.2641(4) 0.032(2) Uani 1 1 d . . . . .
C2A C 0.2930(5) 0.8748(4) 0.2135(4) 0.033(2) Uani 1 1 d . . . . .
C3A C 0.2750(4) 0.8220(4) 0.1978(4) 0.028(2) Uani 1 1 d . . . . .
H3A H 0.266931 0.814941 0.162827 0.034 Uiso 1 1 calc R U . . .
C4A C 0.2684(4) 0.7788(4) 0.2313(3) 0.025(2) Uani 1 1 d . . . . .
C5A C 0.2765(4) 0.7908(4) 0.2824(4) 0.025(2) Uani 1 1 d . . . . .
C6A C 0.2941(4) 0.8439(4) 0.2987(4) 0.028(2) Uani 1 1 d . . . . .
H6A H 0.301090 0.851223 0.333696 0.034 Uiso 1 1 calc R U . . .
C7A C 0.2503(4) 0.7184(4) 0.2131(3) 0.025(2) Uani 1 1 d . . . . .
H7A1 H 0.262017 0.712684 0.178697 0.030 Uiso 1 1 calc R U . . .
H7A2 H 0.271773 0.690187 0.235354 0.030 Uiso 1 1 calc R U . . .
C8A C 0.3069(6) 0.9110(5) 0.1312(4) 0.042(3) Uani 1 1 d . . . . .
H8A1 H 0.311791 0.869935 0.125746 0.050 Uiso 1 1 calc R U . . .
H8A2 H 0.343180 0.930244 0.121772 0.050 Uiso 1 1 calc R U . . .
C9A C 0.2558(7) 0.9312(7) 0.0991(5) 0.068(4) Uani 1 1 d . . . . .
C10A C 0.2713(5) 0.7616(4) 0.3667(4) 0.032(2) Uiso 1 1 d . . . . .
H10A H 0.242445 0.792157 0.371590 0.039 Uiso 1 1 calc R U . . .
H10B H 0.311662 0.776142 0.376866 0.039 Uiso 1 1 calc R U . . .
C11A C 0.2585(5) 0.7117(4) 0.3994(4) 0.031(2) Uani 1 1 d . . . . .
O1A O 0.3006(4) 0.9209(3) 0.1825(3) 0.046(2) Uani 1 1 d . . . . .
O2A O 0.2673(3) 0.7459(3) 0.3153(2) 0.0282(15) Uani 1 1 d . . . . .
O4A O 0.2632(5) 0.9364(4) 0.0524(3) 0.065(3) Uani 1 1 d . . . . .
O3A1 O 0.2061(7) 0.9325(11) 0.1192(5) 0.091(10) Uani 0.71(3) 1 d . . P L 1
O3A O 0.229(2) 0.982(2) 0.1139(16) 0.086(16) Uiso 0.29(3) 1 d . . P L 2
O5A1 O 0.2575(8) 0.7240(6) 0.4459(5) 0.029(4) Uiso 0.5 1 d . . P I 1
O5B O 0.1224(7) 0.6481(7) 0.4300(6) 0.030(4) Uani 0.5 1 d . . P I 1
O5A O 0.2336(8) 0.7241(7) 0.4402(6) 0.034(4) Uiso 0.5 1 d . . P I 2
O5B1 O 0.1242(8) 0.6259(7) 0.4282(6) 0.028(5) Uiso 0.5 1 d . . P I 2
O6A O 0.2619(3) 0.6626(3) 0.3848(3) 0.0344(17) Uani 1 1 d . . . . .
C1B C 0.1842(5) 0.7093(4) 0.2134(3) 0.024(2) Uani 1 1 d . . . . .
C2B C 0.1427(4) 0.7269(4) 0.1751(3) 0.025(2) Uani 1 1 d . . . . .
C3B C 0.0829(4) 0.7197(4) 0.1767(3) 0.0215(19) Uani 1 1 d . . . . .
H3B H 0.056314 0.732836 0.149609 0.026 Uiso 1 1 calc R U . . .
C4B C 0.0602(4) 0.6928(3) 0.2181(3) 0.0202(18) Uani 1 1 d . . . . .
C5B C 0.1020(4) 0.6758(3) 0.2571(3) 0.0191(18) Uani 1 1 d . . . . .
C6B C 0.1631(4) 0.6824(3) 0.2544(3) 0.0219(19) Uani 1 1 d . . . . .
H6B H 0.190297 0.668460 0.280667 0.026 Uiso 1 1 calc R U . . .
C7B C -0.0046(4) 0.6870(3) 0.2221(3) 0.0213(19) Uani 1 1 d . . . . .
H7B1 H -0.012025 0.652175 0.241131 0.026 Uiso 1 1 calc R U . . .
H7B2 H -0.025203 0.682863 0.187951 0.026 Uiso 1 1 calc R U . . .
C8B C 0.1318(5) 0.7850(4) 0.1007(3) 0.028(2) Uani 1 1 d . . . . .
H8B1 H 0.113796 0.815783 0.119279 0.033 Uiso 1 1 calc R U . . .
H8B2 H 0.099173 0.761388 0.084635 0.033 Uiso 1 1 calc R U . . .
C9B C 0.1669(5) 0.8100(4) 0.0607(4) 0.034(2) Uani 1 1 d . . . . .
C10B C 0.1196(5) 0.6492(4) 0.3424(3) 0.028(2) Uani 1 1 d . . . . .
H10C H 0.138045 0.687016 0.347207 0.034 Uiso 1 1 calc R U . . .
H10D H 0.151592 0.621619 0.337825 0.034 Uiso 1 1 calc R U . . .
C11B C 0.0892(5) 0.6336(4) 0.3890(3) 0.032(2) Uani 1 1 d . . . . .
O1B O 0.1683(3) 0.7518(3) 0.1343(2) 0.0269(14) Uani 1 1 d . . . . .
O2B O 0.0791(3) 0.6499(2) 0.2988(2) 0.0224(13) Uani 1 1 d . . . . .
O3B O 0.2150(4) 0.7912(4) 0.0522(4) 0.069(3) Uani 1 1 d . . . . .
O4B O 0.1389(4) 0.8467(3) 0.0334(3) 0.044(2) Uani 1 1 d . . . . .
O6B O 0.0373(3) 0.6194(3) 0.3880(2) 0.0277(15) Uani 1 1 d . . . . .
C1C C -0.0305(4) 0.7370(3) 0.2478(3) 0.0199(18) Uani 1 1 d . . . . .
C2C C -0.0505(4) 0.7852(4) 0.2204(3) 0.0219(19) Uani 1 1 d . . . . .
C3C C -0.0703(4) 0.8325(3) 0.2454(3) 0.0214(19) Uani 1 1 d . . . . .
H3C H -0.083791 0.864646 0.226318 0.026 Uiso 1 1 calc R U . . .
C4C C -0.0710(4) 0.8340(4) 0.2977(3) 0.0218(19) Uani 1 1 d . . . . .
C5C C -0.0510(4) 0.7854(4) 0.3250(3) 0.0241(19) Uani 1 1 d . . . . .
C6C C -0.0316(4) 0.7379(3) 0.2998(3) 0.0189(17) Uani 1 1 d . . . . .
H6C H -0.018954 0.705375 0.318734 0.023 Uiso 1 1 calc R U . . .
C7C C -0.0906(4) 0.8860(4) 0.3239(3) 0.025(2) Uani 1 1 d . . . . .
H7C1 H -0.102086 0.875695 0.357537 0.030 Uiso 1 1 calc R U . . .
H7C2 H -0.125865 0.902436 0.304408 0.030 Uiso 1 1 calc R U . . .
C8C C -0.0410(6) 0.8373(4) 0.1456(4) 0.038(3) Uani 1 1 d . . . . .
H8C1 H -0.012802 0.860785 0.167237 0.045 Uiso 1 1 calc R U . . .
H8C2 H -0.079541 0.857506 0.141253 0.045 Uiso 1 1 calc R U . . .
C9C C -0.0173(5) 0.8288(4) 0.0950(4) 0.035(2) Uani 1 1 d . . . . .
C10C C -0.0243(6) 0.7414(4) 0.4031(4) 0.041(3) Uani 1 1 d . . . . .
H10E H 0.016914 0.736164 0.394051 0.049 Uiso 1 1 calc R U . . .
H10F H -0.046916 0.706461 0.393915 0.049 Uiso 1 1 calc R U . . .
C11C C -0.0237(6) 0.7515(4) 0.4584(4) 0.042(3) Uani 1 1 d . . . . .
O1C O -0.0488(3) 0.7837(3) 0.1693(2) 0.0308(16) Uani 1 1 d . . . . .
O2C O -0.0510(4) 0.7880(3) 0.3759(2) 0.0339(16) Uani 1 1 d . . . . .
O3C O -0.0215(3) 0.7796(3) 0.0751(2) 0.0352(17) Uani 1 1 d . . . . .
O4C O 0.0021(4) 0.8709(3) 0.0753(3) 0.0388(18) Uani 1 1 d . . . . .
O5C O 0.0025(4) 0.7121(3) 0.4856(3) 0.0400(18) Uani 1 1 d . . . . .
O6C O -0.0374(7) 0.7967(6) 0.4767(5) 0.026(3) Uiso 0.5 1 d . . P M 1
O18A O -0.1501(16) 0.8457(14) 0.4812(14) 0.085(14) Uiso 0.37(4) 1 d . . P N 1
O18W O -0.1439(13) 0.8638(12) 0.4410(12) 0.135(13) Uiso 0.63(4) 1 d . . P N 2
O6C1 O -0.0618(9) 0.7865(7) 0.4745(6) 0.039(4) Uiso 0.5 1 d . . P M 2
C1D C -0.0406(4) 0.9300(3) 0.3292(3) 0.0217(19) Uani 1 1 d . . . . .
C2D C -0.0334(4) 0.9698(4) 0.2906(4) 0.028(2) Uani 1 1 d . . . . .
C3D C 0.0136(5) 1.0079(4) 0.2947(4) 0.030(2) Uani 1 1 d . . . . .
H3D H 0.018808 1.033127 0.267814 0.036 Uiso 1 1 calc R U . . .
C4D C 0.0527(5) 1.0097(4) 0.3374(4) 0.034(2) Uani 1 1 d . . . . .
C5D C 0.0453(5) 0.9718(4) 0.3759(4) 0.033(2) Uani 1 1 d . . . . .
C6D C -0.0013(5) 0.9326(4) 0.3706(4) 0.032(2) Uani 1 1 d . . . . .
H6D H -0.005596 0.906744 0.397240 0.038 Uiso 1 1 calc R U . . .
C7D C 0.1019(5) 1.0527(4) 0.3421(4) 0.034(2) Uani 1 1 d . . . . .
H7D1 H 0.107490 1.066654 0.377145 0.041 Uiso 1 1 calc R U . . .
H7D2 H 0.090907 1.085313 0.319966 0.041 Uiso 1 1 calc R U . . .
C8D C -0.0660(5) 1.0031(4) 0.2078(4) 0.031(2) Uani 1 1 d . . . . .
H8D1 H -0.028991 0.991912 0.193240 0.038 Uiso 1 1 calc R U . . .
H8D2 H -0.062155 1.043021 0.218808 0.038 Uiso 1 1 calc R U . . .
C9D C -0.1181(5) 0.9966(4) 0.1696(4) 0.034(2) Uani 1 1 d . . . . .
O5D1 O 0.0996(11) 1.0175(10) 0.5399(8) 0.069(6) Uiso 0.5 1 d D . P O 1
O6D1 O 0.1175(12) 1.0591(10) 0.4713(10) 0.094(8) Uiso 0.5 1 d D . P O 1
C10Y C 0.059(3) 0.971(2) 0.465(2) 0.081(18) Uiso 0.5 1 d D . P O 1
H10I H 0.064799 0.935240 0.483495 0.097 Uiso 0.5 1 calc R U P O 1
H10J H 0.016002 0.979893 0.459588 0.097 Uiso 0.5 1 calc R U P O 1
C11Y C 0.0928(19) 1.0190(16) 0.4924(10) 0.100 Uiso 0.5 1 d D U P O 1
C10E C 0.3072(17) 0.9834(15) 0.4341(12) 0.081(10) Uiso 0.5 1 d D . P P 1
H15G H 0.314246 1.023361 0.425468 0.098 Uiso 0.5 1 calc R U P P 1
H15H H 0.346697 0.968300 0.446720 0.098 Uiso 0.5 1 calc R U P P 1
C11E C 0.274(3) 0.987(3) 0.4806(17) 0.200 Uiso 0.5 1 d D U P P 1
O6E O 0.230(2) 0.9572(16) 0.4899(15) 0.166(15) Uiso 0.5 1 d D . P P 1
O5E O 0.286(2) 1.0195(18) 0.5185(18) 0.200 Uiso 0.5 1 d D U P P 1
C10D C 0.068(2) 0.981(2) 0.4612(13) 0.085(19) Uani 0.5 1 d . . P O 2
H10G H 0.058632 0.943970 0.476346 0.102 Uiso 0.5 1 calc R U P O 2
H10H H 0.030886 1.002483 0.455906 0.102 Uiso 0.5 1 calc R U P O 2
C11D C 0.1122(19) 1.0137(17) 0.5002(16) 0.100 Uiso 0.5 1 d D U P O 2
O5D O 0.0857(14) 1.0459(13) 0.5301(11) 0.102(9) Uiso 0.5 1 d D . P O 2
O6D O 0.1587(18) 0.9851(17) 0.4943(16) 0.175(16) Uiso 0.5 1 d D . P O 2
O1D O -0.0761(3) 0.9674(3) 0.2494(2) 0.0310(15) Uani 1 1 d . . . . .
O2D O 0.0876(4) 0.9706(3) 0.4170(3) 0.0434(19) Uani 1 1 d . . . . .
O3D O -0.1693(4) 1.0024(3) 0.1879(3) 0.049(2) Uani 1 1 d . . . . .
O4D O -0.1129(4) 0.9918(4) 0.1260(3) 0.054(2) Uani 1 1 d . . . . .
C1E C 0.1601(5) 1.0268(4) 0.3276(4) 0.029(2) Uani 1 1 d . . . . .
C2E C 0.1723(5) 1.0235(4) 0.2779(4) 0.028(2) Uani 1 1 d . . . . .
C3E C 0.2238(5) 0.9975(4) 0.2645(4) 0.033(2) Uani 1 1 d . . . . .
H3E H 0.230565 0.994415 0.230017 0.039 Uiso 1 1 calc R U . . .
C4E C 0.2653(4) 0.9761(4) 0.3008(4) 0.030(2) Uani 1 1 d . . . . .
C5E C 0.2538(6) 0.9804(4) 0.3514(4) 0.039(3) Uani 1 1 d . . . . .
C6E C 0.2015(5) 1.0049(4) 0.3640(4) 0.037(2) Uani 1 1 d . . . . .
H6E H 0.193735 1.006731 0.398323 0.044 Uiso 1 1 calc R U . . .
C7E C 0.3199(5) 0.9455(4) 0.2842(4) 0.034(2) Uani 1 1 d . . . . .
H7E1 H 0.337328 0.967724 0.257808 0.041 Uiso 1 1 calc R U . . .
H7E2 H 0.350345 0.941674 0.313103 0.041 Uiso 1 1 calc R U . . .
C8E C 0.1426(6) 1.0481(5) 0.1934(4) 0.045(3) Uani 1 1 d . . . . .
H8E1 H 0.149834 1.009289 0.181414 0.054 Uiso 1 1 calc R U . . .
H8E2 H 0.179244 1.070518 0.190908 0.054 Uiso 1 1 calc R U . . .
C9E C 0.0916(6) 1.0745(7) 0.1611(5) 0.056(4) Uani 1 1 d . . . . .
O2E O 0.2954(5) 0.9576(4) 0.3886(4) 0.070(3) Uani 1 1 d . . . . .
O1E O 0.1289(3) 1.0463(3) 0.2436(3) 0.0365(17) Uani 1 1 d . . . . .
O3E O 0.0444(3) 1.0874(3) 0.1811(3) 0.0316(16) Uani 1 1 d . . . . .
O4E1 O 0.1009(13) 1.1085(12) 0.1233(11) 0.020(10) Uiso 0.25(5) 1 d . . P Q 1
O4E O 0.0920(10) 1.066(2) 0.1143(5) 0.132(19) Uani 0.75(5) 1 d . . P Q 2
C1F C 0.2020(5) 0.2506(5) 0.2615(5) 0.045(3) Uani 1 1 d . . . . .
C2F C 0.2105(6) 0.2666(6) 0.2124(5) 0.056(4) Uani 1 1 d . . . . .
C3F C 0.2248(6) 0.3208(5) 0.1996(5) 0.054(3) Uani 1 1 d . . . . .
H3F H 0.228753 0.329581 0.165431 0.065 Uiso 1 1 calc R U . . .
C4F C 0.2335(5) 0.3620(5) 0.2349(5) 0.051(3) Uani 1 1 d . . . . .
C5F C 0.2264(6) 0.3472(5) 0.2843(5) 0.046(3) Uani 1 1 d . . . . .
C6F C 0.2114(5) 0.2940(5) 0.2974(5) 0.044(3) Uani 1 1 d . . . . .
H6F H 0.207233 0.285800 0.331672 0.053 Uiso 1 1 calc R U . . .
C7F C 0.2487(6) 0.4219(5) 0.2215(5) 0.054(3) Uani 1 1 d . . . . .
H7F1 H 0.228152 0.448139 0.243075 0.065 Uiso 1 1 calc R U . . .
H7F2 H 0.233443 0.429222 0.186257 0.065 Uiso 1 1 calc R U . . .
C10F C 0.2343(9) 0.3777(6) 0.3688(5) 0.074(5) Uani 1 1 d . . . . .
H108 H 0.263510 0.347553 0.378606 0.088 Uiso 1 1 calc R U . . .
H101 H 0.194266 0.363999 0.375266 0.088 Uiso 1 1 calc R U . . .
C11F C 0.2498(10) 0.4322(6) 0.3997(5) 0.086(6) Uani 1 1 d . . . . .
O17W O 0.1517(6) 0.1451(5) -0.0252(5) 0.059(3) Uani 0.75 1 d . . P R 1
C8F1 C 0.195(2) 0.223(3) 0.125(2) 0.09(2) Uiso 0.4 1 d D . P S 1
H8F1 H 0.166509 0.253921 0.114961 0.109 Uiso 0.4 1 calc R U P S 1
H8F2 H 0.175268 0.187154 0.113595 0.109 Uiso 0.4 1 calc R U P S 1
O3F1 O 0.239(5) 0.200(4) 0.059(3) 0.35(5) Uiso 0.4 1 d D . P S 1
O4F1 O 0.291(2) 0.206(2) 0.122(2) 0.164(19) Uiso 0.4 1 d D . P S 1
C9F1 C 0.249(2) 0.231(3) 0.097(2) 0.16(3) Uiso 0.4 1 d D . P S 1
O25W O 0.390(3) 0.180(2) 0.108(2) 0.100(16) Uiso 0.25 1 d . . P T 2
C8F C 0.1957(16) 0.2423(12) 0.1287(13) 0.085(14) Uani 0.6 1 d . . P S 2
H8F3 H 0.232211 0.262859 0.121688 0.101 Uiso 0.6 1 calc R U P S 2
H8F4 H 0.161764 0.268939 0.124353 0.101 Uiso 0.6 1 calc R U P S 2
C9F C 0.1857(19) 0.1951(14) 0.0942(9) 0.103(13) Uani 0.6 1 d D . P S 2
O3F O 0.1996(18) 0.1459(11) 0.1100(8) 0.165(15) Uani 0.6 1 d . . P S 2
O4F O 0.1660(13) 0.2100(10) 0.0506(8) 0.120(9) Uani 0.6 1 d D . P S 2
O1F O 0.2014(5) 0.2218(4) 0.1769(4) 0.073(3) Uani 1 1 d . . . . .
O2F O 0.2357(4) 0.3904(4) 0.3190(4) 0.060(2) Uani 1 1 d . . . . .
O5F O 0.2416(8) 0.4236(6) 0.4445(5) 0.046(4) Uani 0.554(5) 1 d . . P I 1
O5F1 O 0.3079(14) 0.4250(10) 0.4419(8) 0.087(9) Uani 0.446(5) 1 d . . P H 2
O6F O 0.2546(4) 0.4770(3) 0.3796(3) 0.047(2) Uani 1 1 d . . . . .
C1G C 0.3151(6) 0.4347(5) 0.2276(5) 0.052(3) Uani 1 1 d . . . . .
C2G C 0.3497(7) 0.4222(6) 0.1868(5) 0.061(4) Uani 1 1 d . . . . .
C3G C 0.4107(6) 0.4316(5) 0.1922(5) 0.050(3) Uani 1 1 d . . . . .
H3G H 0.433321 0.423640 0.164771 0.060 Uiso 1 1 calc R U . . .
C4G C 0.4391(5) 0.4522(5) 0.2359(4) 0.041(3) Uani 1 1 d . . . . .
C5G C 0.4026(6) 0.4664(5) 0.2744(5) 0.046(3) Uani 1 1 d . . . . .
C6G C 0.3430(6) 0.4578(5) 0.2697(5) 0.046(3) Uani 1 1 d . . . . .
H6G H 0.320336 0.468277 0.296517 0.055 Uiso 1 1 calc R U . . .
C7G C 0.5064(6) 0.4569(5) 0.2431(5) 0.053(3) Uani 1 1 d . . . . .
H7G1 H 0.522785 0.461327 0.210254 0.063 Uiso 1 1 calc R U . U 1
H7G2 H 0.518173 0.490198 0.264159 0.063 Uiso 1 1 calc R U . U 1
O1G O 0.3191(5) 0.3989(6) 0.1440(4) 0.086(4) Uani 1 1 d D . . . .
O2I O 0.4479(5) 0.1411(5) 0.4155(5) 0.089(4) Uani 1 1 d . . . . .
O26W O 0.2841(11) 0.2336(11) -0.0284(8) 0.092(8) Uani 0.5 1 d . . P V 1
O12W O 0.2178(16) 0.4593(11) 0.0865(9) 0.123(12) Uani 0.5 1 d . . P W 2
C10G C 0.3955(10) 0.5076(9) 0.3553(8) 0.036(5) Uiso 0.554(5) 1 d . . P I 1
H102 H 0.382208 0.470850 0.368115 0.044 Uiso 0.554(5) 1 calc R U P I 1
H103 H 0.359736 0.530656 0.345410 0.044 Uiso 0.554(5) 1 calc R U P I 1
C11G C 0.4342(12) 0.5377(10) 0.3960(9) 0.055(6) Uani 0.554(5) 1 d . . P I 1
O2G O 0.4280(7) 0.4984(6) 0.3127(6) 0.034(3) Uani 0.554(5) 1 d . . P I 1
O3G O 0.2564(16) 0.3468(15) 0.0680(13) 0.147(13) Uiso 0.5 1 d D . P X 1
C9G C 0.3112(16) 0.3430(17) 0.0710(14) 0.106(13) Uiso 0.5 1 d D . P X 1
O4G O 0.338(2) 0.327(2) 0.0343(19) 0.25(2) Uiso 0.5 1 d D . P X 1
O5G O 0.4098(8) 0.5610(8) 0.4284(6) 0.063(5) Uani 0.554(5) 1 d . . P I 1
O6G O 0.4886(8) 0.5375(10) 0.3953(6) 0.061(5) Uani 0.554(5) 1 d . . P I 1
Sr4 Sr 0.29991(13) 0.47198(9) 0.51791(8) 0.0471(8) Uani 0.554(5) 1 d . . P I 1
O7W O 0.2070(9) 0.4507(7) 0.5564(8) 0.064(5) Uani 0.554(5) 1 d . . P I 1
O8W O 0.3062(11) 0.3649(7) 0.5372(7) 0.082(7) Uani 0.554(5) 1 d . . P I 1
O10W O 0.3755(8) 0.4268(9) 0.4620(7) 0.074(6) Uani 0.554(5) 1 d . . P I 1
C200 C 0.4129(15) 0.4785(13) 0.3677(10) 0.051(7) Uani 0.446(5) 1 d . . P H 2
H20A H 0.398302 0.440010 0.374519 0.062 Uiso 0.446(5) 1 calc R U P I 2
H20B H 0.378675 0.504716 0.365165 0.062 Uiso 0.446(5) 1 calc R U P I 2
C201 C 0.4581(11) 0.4967(10) 0.4092(9) 0.033(5) Uiso 0.446(5) 1 d . . P H 2
O2G1 O 0.4414(9) 0.4788(8) 0.3220(7) 0.027(5) Uiso 0.446(5) 1 d . . P H 2
O5G1 O 0.4364(9) 0.5009(10) 0.4523(8) 0.060(6) Uani 0.446(5) 1 d . . P H 2
O6G1 O 0.5120(9) 0.5041(10) 0.4041(8) 0.050(5) Uani 0.446(5) 1 d . . P H 2
Sr4A Sr 0.34503(16) 0.48224(12) 0.51394(11) 0.0555(11) Uani 0.446(5) 1 d . . P
H 2
O7W1 O 0.212(3) 0.434(3) 0.587(3) 0.25(3) Uiso 0.446(5) 1 d . . P I 2
O4I1 O 0.6027(13) 0.1061(12) 0.1163(12) 0.096(9) Uani 0.446(5) 1 d . . P I 2
O9W1 O 0.4373(13) 0.4187(11) 0.5328(10) 0.084(8) Uiso 0.446(5) 1 d . . P H 2
C1H C 0.5286(13) 0.4064(12) 0.2672(14) 0.051(3) Uani 0.588(8) 1 d . U P Y 1
C2H C 0.5458(12) 0.3648(11) 0.2374(12) 0.052(3) Uani 0.588(8) 1 d . U P Y 1
C3H C 0.5721(10) 0.3131(11) 0.2597(12) 0.053(3) Uani 0.588(8) 1 d . U P Y 1
H3H H 0.588715 0.286870 0.237980 0.063 Uiso 0.588(8) 1 calc R U P Y 1
C4H C 0.5743(10) 0.2998(12) 0.3107(13) 0.054(3) Uani 0.588(8) 1 d . U P Y 1
C5H C 0.5560(9) 0.3484(10) 0.3434(11) 0.052(3) Uani 0.588(8) 1 d . U P Y 1
C6H C 0.5356(10) 0.3996(10) 0.3218(11) 0.052(3) Uani 0.588(8) 1 d . U P Y 1
H6H H 0.526281 0.430097 0.342790 0.062 Uiso 0.588(8) 1 calc R U P Y 1
C7H C 0.5967(10) 0.2471(9) 0.3370(11) 0.057(3) Uani 0.588(8) 1 d . U P Y 1
H7H1 H 0.630844 0.232187 0.320376 0.068 Uiso 0.588(8) 1 calc R U P Y 1
H7H2 H 0.610851 0.256341 0.372188 0.068 Uiso 0.588(8) 1 calc R U P Y 1
C8H C 0.5582(13) 0.3226(12) 0.1581(10) 0.069(7) Uiso 0.588(8) 1 d D . P Y 1
H8H1 H 0.533497 0.288495 0.161303 0.082 Uiso 0.588(8) 1 calc R U P Y 1
H8H2 H 0.600250 0.312182 0.167417 0.082 Uiso 0.588(8) 1 calc R U P Y 1
C9H C 0.551(3) 0.3428(18) 0.1055(12) 0.14(2) Uiso 0.5 1 d D . P Y 1
O3H O 0.5724(12) 0.3047(11) 0.0799(10) 0.113(8) Uiso 0.588(8) 1 d D . P Y 1
O4H O 0.5203(17) 0.3853(16) 0.0912(15) 0.150 Uiso 0.5 1 d D U P Y 1
O5H O 0.5032(7) 0.4418(9) 0.4801(8) 0.083(6) Uani 0.588(8) 1 d . . P Y 1
C11H C 0.5425(11) 0.4186(10) 0.4510(9) 0.054(6) Uiso 0.588(8) 1 d . . P Y 1
O6H O 0.5911(6) 0.4336(7) 0.4516(7) 0.058(4) Uani 0.588(8) 1 d . . P Y 1
O1H O 0.5408(11) 0.3651(9) 0.1911(9) 0.073(7) Uani 0.588(8) 1 d . . P Y 1
O2H O 0.5595(10) 0.3401(9) 0.3933(8) 0.073(6) Uani 0.588(8) 1 d . . P Y 1
C10H C 0.5128(12) 0.3678(10) 0.4224(9) 0.057(6) Uiso 0.588(8) 1 d . . P Y 1
H10K H 0.497712 0.340578 0.446298 0.069 Uiso 0.588(8) 1 calc R U P Y 1
H10L H 0.478995 0.380829 0.399087 0.069 Uiso 0.588(8) 1 calc R U P Y 1
O24W O 0.532(3) 0.004(3) 0.423(2) 0.13(2) Uiso 0.25 1 d . . P Z 1
O23W O 0.4854(5) 0.2501(4) 0.0362(4) 0.041(2) Uiso 0.75 1 d . . P A 1
O22W O 0.3158(10) 0.8581(10) 0.4624(9) 0.086(7) Uani 0.5 1 d . . P B 1
O30W O 0.6023(9) 0.4671(8) 0.4747(7) 0.039(4) Uiso 0.412(8) 1 d . . P Y 2
C1H1 C 0.5371(18) 0.3970(17) 0.2624(19) 0.045(3) Uani 0.412(8) 1 d . U P I 2
C2H1 C 0.5501(17) 0.3498(15) 0.2277(17) 0.045(3) Uani 0.412(8) 1 d . U P I 2
C3H1 C 0.5650(13) 0.3016(13) 0.2346(13) 0.045(3) Uani 0.412(8) 1 d . U P I 2
H3H1 H 0.569577 0.275255 0.208424 0.055 Uiso 0.412(8) 1 calc R U P Y 2
C4H1 C 0.5745(13) 0.2888(13) 0.2842(16) 0.045(3) Uani 0.412(8) 1 d . U P I 2
C5H1 C 0.5637(13) 0.3249(14) 0.3239(13) 0.044(3) Uani 0.412(8) 1 d . U P I 2
C6H1 C 0.5432(14) 0.3826(13) 0.3054(14) 0.045(3) Uani 0.412(8) 1 d . U P I 2
H6H1 H 0.534574 0.409710 0.329979 0.054 Uiso 0.412(8) 1 calc R U P Y 2
C7H1 C 0.5987(12) 0.2303(11) 0.3061(13) 0.045(3) Uani 0.412(8) 1 d . U P I 2
H7H3 H 0.625829 0.213870 0.282823 0.054 Uiso 0.412(8) 1 calc R U P Y 2
H7H4 H 0.622068 0.236930 0.338683 0.054 Uiso 0.412(8) 1 calc R U P Y 2
C8H1 C 0.5595(18) 0.3384(13) 0.1314(15) 0.060(9) Uiso 0.412(8) 1 d D . P I 2
H8H3 H 0.527970 0.312521 0.117116 0.072 Uiso 0.412(8) 1 calc R U P Y 2
H8H4 H 0.595111 0.315953 0.143180 0.072 Uiso 0.412(8) 1 calc R U P Y 2
C9H1 C 0.574(2) 0.3820(18) 0.0936(17) 0.150 Uiso 0.5 1 d D U P I 2
O3H1 O 0.543(2) 0.4253(16) 0.0984(17) 0.151(17) Uiso 0.412(8) 1 d D . P I 2
O4H1 O 0.589(2) 0.3556(18) 0.0556(16) 0.140(15) Uiso 0.412(8) 1 d D . P I 2
O1H1 O 0.5385(13) 0.3730(12) 0.1732(10) 0.040(7) Uiso 0.412(8) 1 d . . P I 2
O2H1 O 0.5701(10) 0.3130(9) 0.3738(8) 0.044(5) Uiso 0.412(8) 1 d . . P I 2
O6P O 0.5470(18) 0.2681(16) 0.4578(14) 0.116(12) Uiso 0.412(8) 1 d D . P I 2
O5P O 0.502(5) 0.350(4) 0.486(3) 0.37(5) Uiso 0.412(8) 1 d D . P I 2
C10P C 0.534(2) 0.3442(18) 0.4068(15) 0.058(11) Uiso 0.412(8) 1 d D . P I 2
H105 H 0.495086 0.352030 0.388168 0.069 Uiso 0.412(8) 1 calc R U P Y 2
H106 H 0.553553 0.381015 0.414577 0.069 Uiso 0.412(8) 1 calc R U P Y 2
C11P C 0.523(3) 0.3165(19) 0.4551(17) 0.110(17) Uiso 0.412(8) 1 d D . P I 2
C1I C 0.5508(9) 0.2035(9) 0.3368(9) 0.041(3) Uani 0.588(8) 1 d . U P Y 1
C2I C 0.5375(10) 0.1701(10) 0.2949(10) 0.040(3) Uani 0.588(8) 1 d . U P Y 1
C3I C 0.4899(10) 0.1244(9) 0.2928(8) 0.039(3) Uani 0.588(8) 1 d . U P Y 1
H3I H 0.480088 0.102111 0.263656 0.047 Uiso 0.588(8) 1 calc R U P Y 1
C4I C 0.4616(10) 0.1174(10) 0.3366(9) 0.037(2) Uani 0.588(8) 1 d . U P Y 1
C5I C 0.4760(9) 0.1538(9) 0.3786(9) 0.040(3) Uani 0.588(8) 1 d . U P Y 1
C6I C 0.5164(9) 0.1949(9) 0.3778(8) 0.040(3) Uani 0.588(8) 1 d . U P Y 1
H6I H 0.522292 0.219508 0.405902 0.048 Uiso 0.588(8) 1 calc R U P Y 1
C7I C 0.4108(11) 0.0762(10) 0.3390(8) 0.037(3) Uani 0.588(8) 1 d . U P Y 1
H7I1 H 0.407989 0.064792 0.374330 0.044 Uiso 0.588(8) 1 calc R U P Y 1
H7I2 H 0.418964 0.041840 0.319598 0.044 Uiso 0.588(8) 1 calc R U P Y 1
C8I C 0.5994(14) 0.1357(10) 0.2376(11) 0.071(8) Uani 0.588(8) 1 d . . P Y 1
H8I1 H 0.574519 0.101520 0.231440 0.085 Uiso 0.588(8) 1 calc R U P Y 1
H8I2 H 0.632127 0.126323 0.263427 0.085 Uiso 0.588(8) 1 calc R U P Y 1
C9I C 0.6257(13) 0.1535(8) 0.1882(9) 0.051(6) Uani 0.588(8) 1 d . . P Y 1
O1I O 0.5671(9) 0.1763(7) 0.2543(8) 0.065(5) Uani 0.588(8) 1 d . . P Y 1
O3I O 0.6070(7) 0.1913(7) 0.1584(6) 0.056(4) Uani 0.588(8) 1 d . . P Y 1
O4I O 0.6787(7) 0.1260(6) 0.1874(5) 0.037(3) Uani 0.588(8) 1 d . . P Y 1
C10I C 0.4635(16) 0.1757(16) 0.4634(15) 0.121(14) Uiso 0.588(8) 1 d D . P Y 1
H10M H 0.454144 0.216035 0.456862 0.146 Uiso 0.588(8) 1 calc R U P Y 1
H10N H 0.439361 0.162430 0.490286 0.146 Uiso 0.588(8) 1 calc R U P Y 1
C11I C 0.5292(15) 0.1692(16) 0.4805(14) 0.100 Uiso 0.588(8) 1 d D U P Y 1
O5I O 0.536(3) 0.116(2) 0.483(4) 0.50(6) Uiso 0.588(8) 1 d D . P Y 1
O6I O 0.568(2) 0.207(2) 0.494(2) 0.32(3) Uiso 0.588(8) 1 d D . P Y 1
O28W O 0.4249(14) 0.6804(15) 0.4451(12) 0.105(11) Uani 0.412(8) 1 d . . P Y 2
C1I1 C 0.5500(13) 0.1883(12) 0.3135(12) 0.033(3) Uani 0.412(8) 1 d . U P I 2
C2I1 C 0.5311(13) 0.1529(12) 0.2729(11) 0.033(3) Uani 0.412(8) 1 d . U P I 2
C3I1 C 0.4896(14) 0.1136(12) 0.2742(10) 0.033(3) Uani 0.412(8) 1 d . U P I 2
H3I1 H 0.479685 0.089927 0.245905 0.040 Uiso 0.412(8) 1 calc R U P Y 2
C4I1 C 0.4595(14) 0.1073(13) 0.3195(11) 0.033(3) Uani 0.412(8) 1 d . U P I 2
C5I1 C 0.4771(13) 0.1398(12) 0.3584(12) 0.033(3) Uani 0.412(8) 1 d . U P I 2
C6I1 C 0.5270(13) 0.1817(12) 0.3590(11) 0.034(3) Uani 0.412(8) 1 d . U P I 2
H6I1 H 0.541445 0.201879 0.388264 0.040 Uiso 0.412(8) 1 calc R U P Y 2
C7I1 C 0.4085(15) 0.0672(13) 0.3229(11) 0.032(4) Uani 0.412(8) 1 d . U P I 2
H7I3 H 0.412577 0.047127 0.355496 0.039 Uiso 0.412(8) 1 calc R U P Y 2
H7I4 H 0.407872 0.038820 0.295631 0.039 Uiso 0.412(8) 1 calc R U P Y 2
C8I1 C 0.563(2) 0.1182(19) 0.1961(18) 0.093(14) Uiso 0.412(8) 1 d . . P I 2
H8I3 H 0.524988 0.112353 0.175935 0.111 Uiso 0.412(8) 1 calc R U P Y 2
H8I4 H 0.572791 0.083032 0.215346 0.111 Uiso 0.412(8) 1 calc R U P Y 2
C9I1 C 0.6105(19) 0.1274(17) 0.1611(15) 0.065(10) Uiso 0.412(8) 1 d . . P I 2
O1I1 O 0.5572(12) 0.1608(11) 0.2289(10) 0.052(6) Uiso 0.412(8) 1 d . . P I 2
O3I1 O 0.6577(15) 0.1449(13) 0.1795(11) 0.051(8) Uiso 0.412(8) 1 d . . P I 2
C1J C 0.3515(5) 0.1016(4) 0.3180(4) 0.035(2) Uani 1 1 d . . . . .
C2J C 0.3267(5) 0.1071(4) 0.2679(5) 0.041(3) Uani 1 1 d . . . . .
C3J C 0.2751(5) 0.1340(4) 0.2543(5) 0.039(3) Uani 1 1 d . . . . .
H3J H 0.260308 0.135766 0.219946 0.047 Uiso 1 1 calc R U . . .
C4J C 0.2426(5) 0.1599(4) 0.2915(5) 0.041(3) Uani 1 1 d . . . . .
C5J C 0.2662(6) 0.1563(5) 0.3416(5) 0.045(3) Uani 1 1 d . . . . .
C6J C 0.3187(6) 0.1273(5) 0.3542(5) 0.048(3) Uani 1 1 d . . . . .
H6J H 0.333185 0.124552 0.388609 0.058 Uiso 1 1 calc R U . . .
C7J C 0.1866(5) 0.1918(5) 0.2758(5) 0.048(3) Uani 1 1 d . . . . .
H7J1 H 0.164629 0.172626 0.246800 0.058 Uiso 1 1 calc R U . . .
H7J2 H 0.160715 0.192676 0.303740 0.058 Uiso 1 1 calc R U . . .
C8J C 0.3350(6) 0.0776(5) 0.1840(5) 0.052(3) Uani 1 1 d . . . . .
H8J1 H 0.321815 0.115540 0.171983 0.063 Uiso 1 1 calc R U . . .
H8J2 H 0.299519 0.052863 0.183042 0.063 Uiso 1 1 calc R U . . .
C9J C 0.3792(6) 0.0534(5) 0.1489(5) 0.048(3) Uani 1 1 d . . . . .
C10J C 0.1911(8) 0.1614(7) 0.3954(7) 0.084(6) Uani 1 1 d . . . . .
H10P H 0.202886 0.138894 0.425948 0.101 Uiso 1 1 calc R U . . .
H11P H 0.171337 0.136117 0.369581 0.101 Uiso 1 1 calc R U . . .
C11J C 0.1480(9) 0.2114(7) 0.4080(7) 0.082(5) Uani 1 1 d . . . . .
O1J O 0.3609(4) 0.0816(3) 0.2334(3) 0.046(2) Uani 1 1 d . . . . .
O2J O 0.2399(4) 0.1867(4) 0.3780(4) 0.061(3) Uani 1 1 d . . . . .
O3J O 0.4348(5) 0.0512(4) 0.1697(4) 0.070(3) Uani 1 1 d . . . . .
O4J O 0.3625(5) 0.0377(4) 0.1066(4) 0.061(3) Uani 1 1 d . . . . .
O5J O 0.1672(6) 0.2575(4) 0.4199(5) 0.101(5) Uani 1 1 d . . . . .
O6J O 0.0924(5) 0.1940(5) 0.4082(5) 0.085(4) Uani 1 1 d . . . . .
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'
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'
Sr Sr -0.3528 1.8200 '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
C2N C1N O1N 122(3) . . ?
C2Q C1Q O1Q 114(3) . . ?
Sr1 O3W Sr4A 113.2(3) . . ?
O1S C1S C2S 110(3) . . ?
O1SB C1SB C2SB 155(7) . . ?
O9W1 O9W Sr4A 112.1(17) . . ?
O30W O9W Sr4A 54.6(8) 3_666 . ?
O4A Sr1 O5A 146.5(5) 4_576 . ?
O4A Sr1 O3W 73.5(3) 4_576 . ?
O5A Sr1 O3W 114.7(4) . . ?
O4A Sr1 O1W 71.9(3) 4_576 . ?
O5A Sr1 O1W 79.8(5) . . ?
O3W Sr1 O1W 72.2(3) . . ?
O4A Sr1 O5B1 126.9(4) 4_576 . ?
O5A Sr1 O5B1 82.3(6) . . ?
O3W Sr1 O5B1 110.8(4) . . ?
O1W Sr1 O5B1 161.2(4) . . ?
O4A Sr1 O2W 71.1(3) 4_576 . ?
O5A Sr1 O2W 142.2(5) . . ?
O3W Sr1 O2W 71.9(3) . . ?
O1W Sr1 O2W 134.1(4) . . ?
O5B1 Sr1 O2W 61.7(5) . . ?
O4A Sr1 O4B 85.2(3) 4_576 4_576 ?
O3W Sr1 O4B 150.4(3) . 4_576 ?
O1W Sr1 O4B 120.9(3) . 4_576 ?
O2W Sr1 O4B 81.9(3) . 4_576 ?
O4A Sr1 O3B 85.2(3) 4_576 4_576 ?
O3W Sr1 O3B 146.2(3) . 4_576 ?
O1W Sr1 O3B 76.4(3) . 4_576 ?
O2W Sr1 O3B 125.8(3) . 4_576 ?
O4B Sr1 O3B 47.3(2) 4_576 4_576 ?
O4A Sr1 O6A 140.9(3) 4_576 . ?
O5A Sr1 O6A 48.3(4) . . ?
O3W Sr1 O6A 70.3(2) . . ?
O1W Sr1 O6A 83.3(3) . . ?
O5B1 Sr1 O6A 80.6(4) . . ?
O2W Sr1 O6A 110.2(2) . . ?
O4B Sr1 O6A 133.8(3) 4_576 . ?
O3B Sr1 O6A 118.2(3) 4_576 . ?
O4A Sr1 C11A 148.9(3) 4_576 . ?
O5A Sr1 C11A 24.9(4) . . ?
O3W Sr1 C11A 90.9(3) . . ?
O1W Sr1 C11A 77.8(3) . . ?
O5B1 Sr1 C11A 83.5(4) . . ?
O2W Sr1 C11A 130.2(3) . . ?
O4B Sr1 C11A 117.0(3) 4_576 . ?
O3B Sr1 C11A 94.5(3) 4_576 . ?
O6A Sr1 C11A 23.8(2) . . ?
O4A Sr1 C9B 82.4(3) 4_576 4_576 ?
O3W Sr1 C9B 155.8(3) . 4_576 ?
O1W Sr1 C9B 97.5(3) . 4_576 ?
O2W Sr1 C9B 103.6(3) . 4_576 ?
O4B Sr1 C9B 24.2(3) 4_576 4_576 ?
O3B Sr1 C9B 23.3(3) 4_576 4_576 ?
O6A Sr1 C9B 131.5(2) . 4_576 ?
C11A Sr1 C9B 108.7(3) . 4_576 ?
O4A Sr1 Sr2 95.5(2) 4_576 . ?
O5A Sr1 Sr2 103.5(4) . . ?
O3W Sr1 Sr2 125.3(2) . . ?
O1W Sr1 Sr2 155.6(2) . . ?
O5B1 Sr1 Sr2 36.9(4) . . ?
O2W Sr1 Sr2 54.2(3) . . ?
O4B Sr1 Sr2 35.41(15) 4_576 . ?
O3B Sr1 Sr2 81.91(19) 4_576 . ?
O6A Sr1 Sr2 117.23(16) . . ?
C11A Sr1 Sr2 115.2(2) . . ?
C9B Sr1 Sr2 59.4(2) 4_576 . ?
O4B Sr2 O4W 151.1(2) 4_576 . ?
O4B Sr2 O5B1 69.3(4) 4_576 . ?
O4W Sr2 O5B1 131.5(4) . . ?
O4B Sr2 O5W 133.1(3) 4_576 . ?
O4W Sr2 O5W 73.4(3) . . ?
O5B1 Sr2 O5W 88.4(4) . . ?
O4B Sr2 O4C 84.5(2) 4_576 4_576 ?
O4W Sr2 O4C 69.4(2) . 4_576 ?
O5W Sr2 O4C 120.2(2) . 4_576 ?
O4B Sr2 O6W 71.0(3) 4_576 . ?
O4W Sr2 O6W 112.4(3) . . ?
O5B1 Sr2 O6W 106.3(5) . . ?
O5W Sr2 O6W 77.1(3) . . ?
O4C Sr2 O6W 76.2(3) 4_576 . ?
O4B Sr2 O5C 84.0(3) 4_576 . ?
O4W Sr2 O5C 76.0(2) . . ?
O5B1 Sr2 O5C 92.7(4) . . ?
O5W Sr2 O5C 139.6(3) . . ?
O4C Sr2 O5C 70.6(2) 4_576 . ?
O6W Sr2 O5C 140.0(3) . . ?
O4B Sr2 O6B 112.4(2) 4_576 . ?
O4W Sr2 O6B 84.4(2) . . ?
O5B1 Sr2 O6B 47.1(4) . . ?
O5W Sr2 O6B 72.1(2) . . ?
O4C Sr2 O6B 143.9(2) 4_576 . ?
O6W Sr2 O6B 138.6(3) . . ?
O5C Sr2 O6B 79.4(2) . . ?
O4B Sr2 C11B 90.0(3) 4_576 . ?
O4W Sr2 C11B 107.6(3) . . ?
O5B1 Sr2 C11B 24.0(5) . . ?
O5W Sr2 C11B 82.0(3) . . ?
O4C Sr2 C11B 153.3(2) 4_576 . ?
O6W Sr2 C11B 126.4(3) . . ?
O5C Sr2 C11B 82.8(2) . . ?
O6B Sr2 C11B 23.4(2) . . ?
O4B Sr2 Sr1 38.33(16) 4_576 . ?
O4W Sr2 Sr1 168.72(17) . . ?
O5B1 Sr2 Sr1 37.6(4) . . ?
O5W Sr2 Sr1 100.7(2) . . ?
O4C Sr2 Sr1 121.67(19) 4_576 . ?
O6W Sr2 Sr1 74.7(2) . . ?
O5C Sr2 Sr1 104.51(17) . . ?
O6B Sr2 Sr1 84.63(14) . . ?
C11B Sr2 Sr1 61.6(2) . . ?
O15W Sr3 O5A 86.4(6) . . ?
O15W Sr3 N1X 75.2(6) . . ?
O5A Sr3 N1X 161.3(6) . . ?
O15W Sr3 O14W 138.4(6) . . ?
O5A Sr3 O14W 58.9(5) . . ?
N1X Sr3 O14W 136.1(5) . . ?
O15W Sr3 O1M 139.5(8) . . ?
O5A Sr3 O1M 90.6(7) . . ?
N1X Sr3 O1M 105.3(7) . . ?
O14W Sr3 O1M 68.5(9) . . ?
N1X Sr3 O3B 98.4(4) . 4_576 ?
O14W Sr3 O3B 77.4(4) . 4_576 ?
O15W Sr3 N2X 127.0(5) . . ?
O5A Sr3 N2X 132.7(5) . . ?
N1X Sr3 N2X 60.7(5) . . ?
O14W Sr3 N2X 75.4(5) . . ?
O1M Sr3 N2X 82.8(6) . . ?
O3B Sr3 N2X 88.0(3) 4_576 . ?
O15W Sr3 Sr1 72.4(5) . . ?
O5A Sr3 Sr1 32.9(3) . . ?
N1X Sr3 Sr1 133.8(3) . . ?
O14W Sr3 Sr1 66.0(3) . . ?
O1M Sr3 Sr1 120.7(6) . . ?
O3B Sr3 Sr1 39.50(17) 4_576 . ?
N2X Sr3 Sr1 118.7(3) . . ?
O1G C8G C9G 108(2) . . ?
C1X N1X C5X 116(2) . . ?
C1X N1X Sr3 120.6(15) . . ?
C5X N1X Sr3 123.1(15) . . ?
C11X N2X C12X 115.6(18) . . ?
C11X N2X Sr3 123.6(13) . . ?
C12X N2X Sr3 120.5(13) . . ?
N1X C1X C2X 124(3) . . ?
C3X C2X C1X 118(3) . . ?
C2X C3X C4X 123(3) . . ?
C6X C4X C3X 127(2) . . ?
C6X C4X C5X 119(3) . . ?
C3X C4X C5X 113(2) . . ?
N1X C5X C4X 125(2) . . ?
N1X C5X C12X 116.9(17) . . ?
C4X C5X C12X 118.1(18) . . ?
C7X C6X C4X 127(3) . . ?
C6X C7X C8X 118(2) . . ?
C9X C8X C12X 119(2) . . ?
C9X C8X C7X 120(2) . . ?
C12X C8X C7X 121(2) . . ?
C8X C9X C10X 113.6(17) . . ?
C11X C10X C9X 120(2) . . ?
N2X C11X C10X 126(2) . . ?
N2X C12X C8X 126(2) . . ?
N2X C12X C5X 118.4(14) . . ?
C8X C12X C5X 115.9(17) . . ?
C2A C1A C6A 118.2(9) . . ?
C2A C1A C7E 123.6(9) . . ?
C6A C1A C7E 118.3(9) . . ?
C3A C2A C1A 120.7(9) . . ?
C3A C2A O1A 125.6(10) . . ?
C1A C2A O1A 113.5(9) . . ?
C2A C3A C4A 121.6(10) . . ?
C3A C4A C5A 118.4(9) . . ?
C3A C4A C7A 121.4(9) . . ?
C5A C4A C7A 120.2(8) . . ?
C6A C5A C4A 120.4(8) . . ?
C6A C5A O2A 123.0(9) . . ?
C4A C5A O2A 116.6(8) . . ?
C5A C6A C1A 120.5(9) . . ?
C1B C7A C4A 111.3(7) . . ?
O1A C8A C9A 112.0(10) . . ?
O4A C9A O3A1 127.0(14) . . ?
O4A C9A O3A 107(2) . . ?
O4A C9A C8A 116.0(12) . . ?
O3A1 C9A C8A 115.8(13) . . ?
O3A C9A C8A 117(2) . . ?
O4A C9A Sr4 40.1(8) . 4_575 ?
O3A1 C9A Sr4 125.0(13) . 4_575 ?
C8A C9A Sr4 109.8(10) . 4_575 ?
O2A C10A C11A 111.0(8) . . ?
O6A C11A O5A1 122.1(10) . . ?
O6A C11A O5A 121.4(11) . . ?
O6A C11A C10A 122.2(9) . . ?
O5A1 C11A C10A 114.0(10) . . ?
O5A C11A C10A 115.3(10) . . ?
O6A C11A Sr1 68.0(5) . . ?
O5A C11A Sr1 54.8(8) . . ?
C10A C11A Sr1 169.8(7) . . ?
C2A O1A C8A 118.5(8) . . ?
C5A O2A C10A 114.2(7) . . ?
C9A O4A Sr4 120.9(10) . 4_575 ?
C9A O4A Sr1 129.6(11) . 4_575 ?
Sr4 O4A Sr1 108.4(3) 4_575 4_575 ?
C9A O4A Sr4A 123.3(11) . 4_575 ?
Sr4 O4A Sr4A 20.93(12) 4_575 4_575 ?
C11A O5A Sr1 100.4(9) . . ?
C11A O5A Sr3 137.9(11) . . ?
Sr1 O5A Sr3 113.8(6) . . ?
C11B O5B1 Sr2 100.5(11) . . ?
C11B O5B1 Sr1 153.7(13) . . ?
Sr2 O5B1 Sr1 105.5(6) . . ?
C11A O6A Sr1 88.2(6) . . ?
C2B C1B C6B 117.6(9) . . ?
C2B C1B C7A 123.8(8) . . ?
C6B C1B C7A 118.6(9) . . ?
C3B C2B C1B 122.9(8) . . ?
C3B C2B O1B 123.5(9) . . ?
C1B C2B O1B 113.6(8) . . ?
C2B C3B C4B 120.7(9) . . ?
C5B C4B C3B 116.4(8) . . ?
C5B C4B C7B 121.6(8) . . ?
C3B C4B C7B 121.9(8) . . ?
C6B C5B C4B 122.1(8) . . ?
C6B C5B O2B 121.6(8) . . ?
C4B C5B O2B 116.3(8) . . ?
C1B C6B C5B 120.3(9) . . ?
C4B C7B C1C 112.5(7) . . ?
O1B C8B C9B 110.9(8) . . ?
O3B C9B O4B 123.5(10) . . ?
O3B C9B C8B 121.8(10) . . ?
O4B C9B C8B 114.2(9) . . ?
O3B C9B Sr1 64.9(6) . 4_575 ?
O4B C9B Sr1 59.5(5) . 4_575 ?
C8B C9B Sr1 173.2(7) . 4_575 ?
O2B C10B C11B 111.8(8) . . ?
O6B C11B O5B1 120.3(12) . . ?
O6B C11B O5B 124.3(11) . . ?
O6B C11B C10B 123.8(9) . . ?
O5B1 C11B C10B 114.7(12) . . ?
O5B C11B C10B 110.6(11) . . ?
O6B C11B Sr2 66.2(5) . . ?
O5B1 C11B Sr2 55.5(9) . . ?
C10B C11B Sr2 170.0(7) . . ?
C8B O1B C2B 118.2(8) . . ?
C5B O2B C10B 113.7(7) . . ?
C9B O3B Sr3 126.7(9) . 4_575 ?
C9B O3B Sr1 91.8(7) . 4_575 ?
C9B O4B Sr2 155.9(7) . 4_575 ?
C9B O4B Sr1 96.2(6) . 4_575 ?
C11B O6B Sr2 90.4(6) . . ?
C6C C1C C2C 118.2(8) . . ?
C6C C1C C7B 120.5(7) . . ?
C2C C1C C7B 121.2(8) . . ?
O1C C2C C3C 122.4(8) . . ?
O1C C2C C1C 117.4(8) . . ?
C3C C2C C1C 120.2(8) . . ?
C2C C3C C4C 122.0(8) . . ?
C3C C4C C5C 117.7(8) . . ?
C3C C4C C7C 121.0(8) . . ?
C5C C4C C7C 121.3(8) . . ?
O2C C5C C6C 123.0(8) . . ?
O2C C5C C4C 116.8(8) . . ?
C6C C5C C4C 120.2(8) . . ?
C1C C6C C5C 121.7(8) . . ?
C4C C7C C1D 110.7(7) . . ?
O1C C8C C9C 110.1(8) . . ?
O4C C9C O3C 125.2(10) . . ?
O4C C9C C8C 116.3(9) . . ?
O3C C9C C8C 118.4(9) . . ?
O2C C10C C11C 110.2(8) . . ?
O6C C11C O5C 121.6(11) . . ?
O5C C11C O6C1 124.1(11) . . ?
O6C C11C C10C 123.6(10) . . ?
O5C C11C C10C 113.7(9) . . ?
O6C1 C11C C10C 118.9(12) . . ?
C2C O1C C8C 115.6(7) . . ?
C5C O2C C10C 115.9(7) . . ?
C9C O4C Sr2 137.2(7) . 4_575 ?
C11C O5C Sr2 149.1(7) . . ?
C6D C1D C2D 117.1(9) . . ?
C6D C1D C7C 122.0(8) . . ?
C2D C1D C7C 120.9(9) . . ?
C3D C2D O1D 123.8(9) . . ?
C3D C2D C1D 120.6(9) . . ?
O1D C2D C1D 115.6(8) . . ?
C4D C3D C2D 120.9(9) . . ?
C3D C4D C5D 118.8(10) . . ?
C3D C4D C7D 120.2(9) . . ?
C5D C4D C7D 121.0(11) . . ?
C4D C5D O2D 118.5(10) . . ?
C4D C5D C6D 119.6(10) . . ?
O2D C5D C6D 121.6(9) . . ?
C1D C6D C5D 122.9(9) . . ?
C4D C7D C1E 110.6(8) . . ?
O1D C8D C9D 107.4(8) . . ?
O4D C9D O3D 123.2(11) . . ?
O4D C9D C8D 122.6(10) . . ?
O3D C9D C8D 113.8(10) . . ?
O2D C10Y C11Y 101(3) . . ?
O6D1 C11Y O5D1 117(3) . . ?
O6D1 C11Y C10Y 125(3) . . ?
O5D1 C11Y C10Y 118(3) . . ?
O2E C10E C11E 133(3) . . ?
O6E C11E O5E 107(3) . . ?
O6E C11E C10E 126(4) . . ?
O5E C11E C10E 127(4) . . ?
O2D C10D C11D 116(3) . . ?
O6D C11D O5D 146(5) . . ?
O6D C11D C10D 97(4) . . ?
O5D C11D C10D 114(4) . . ?
C2D O1D C8D 116.2(8) . . ?
C10D O2D C5D 116(2) . . ?
C5D O2D C10Y 111(2) . . ?
C2E C1E C6E 118.3(10) . . ?
C2E C1E C7D 121.1(10) . . ?
C6E C1E C7D 120.6(9) . . ?
C1E C2E O1E 115.0(9) . . ?
C1E C2E C3E 121.1(10) . . ?
O1E C2E C3E 123.8(9) . . ?
C4E C3E C2E 120.6(10) . . ?
C3E C4E C5E 118.5(10) . . ?
C3E C4E C7E 118.8(10) . . ?
C5E C4E C7E 122.6(9) . . ?
C6E C5E C4E 120.2(10) . . ?
C6E C5E O2E 121.0(10) . . ?
C4E C5E O2E 118.7(11) . . ?
C5E C6E C1E 121.3(10) . . ?
C1A C7E C4E 109.6(8) . . ?
O1E C8E C9E 109.6(9) . . ?
O4E C9E O3E 122.2(14) . . ?
O3E C9E O4E1 111.8(18) . . ?
O4E C9E C8E 114.9(13) . . ?
O3E C9E C8E 119.0(10) . . ?
O4E1 C9E C8E 121.5(16) . . ?
C10E O2E C5E 121.4(18) . . ?
C2E O1E C8E 116.1(8) . . ?
C2F C1F C6F 114.7(12) . . ?
C2F C1F C7J 123.1(11) . . ?
C6F C1F C7J 122.1(12) . . ?
C3F C2F C1F 122.8(12) . . ?
C3F C2F O1F 123.5(13) . . ?
C1F C2F O1F 113.7(12) . . ?
C4F C3F C2F 121.4(13) . . ?
C3F C4F C5F 117.1(12) . . ?
C3F C4F C7F 122.2(13) . . ?
C5F C4F C7F 120.6(12) . . ?
C6F C5F O2F 122.5(11) . . ?
C6F C5F C4F 122.1(11) . . ?
O2F C5F C4F 115.4(11) . . ?
C5F C6F C1F 121.7(12) . . ?
C4F C7F C1G 113.9(10) . . ?
O2F C10F C11F 108.1(11) . . ?
O6F C11F O5F 127.1(14) . . ?
O6F C11F C10F 121.4(13) . . ?
O5F C11F C10F 109.3(14) . . ?
O6F C11F O5F1 107.3(18) . . ?
C10F C11F O5F1 113.8(15) . . ?
O6F C11F Sr4 97.8(9) . . ?
O5F C11F Sr4 38.3(10) . . ?
C10F C11F Sr4 140.0(10) . . ?
O1F C8F1 C9F1 118(4) . . ?
O3F1 C9F1 O4F1 104(8) . . ?
O3F1 C9F1 C8F1 104(3) . . ?
O4F1 C9F1 C8F1 107(3) . . ?
O1F C8F C9F 109(2) . . ?
O4F C9F O3F 128(3) . . ?
O4F C9F C8F 113(3) . . ?
O3F C9F C8F 118(2) . . ?
C8F O1F C2F 111.0(15) . . ?
C8F1 O1F C2F 131(3) . . ?
C10F O2F C5F 118.4(10) . . ?
C11F O5F Sr4 123.9(14) . . ?
C11F O5F1 Sr4A 132.4(14) . . ?
C6G C1G C2G 118.2(13) . . ?
C6G C1G C7F 123.3(12) . . ?
C2G C1G C7F 118.5(14) . . ?
C3G C2G O1G 124.2(12) . . ?
C3G C2G C1G 119.4(13) . . ?
O1G C2G C1G 116.3(14) . . ?
C4G C3G C2G 122.0(12) . . ?
C3G C4G C5G 116.4(12) . . ?
C3G C4G C7G 121.4(11) . . ?
C5G C4G C7G 122.2(11) . . ?
C6G C5G O2G 120.1(12) . . ?
C6G C5G C4G 122.4(12) . . ?
O2G C5G C4G 116.5(12) . . ?
C6G C5G O2G1 127.2(12) . . ?
C4G C5G O2G1 109.1(12) . . ?
C1G C6G C5G 121.4(12) . . ?
C1H C7G C4G 107.6(15) . . ?
C4G C7G C1H1 111.5(17) . . ?
C2G O1G C8G 118.3(14) . . ?
C5I O2I C10I 116(2) . . ?
O2G C10G C11G 109.9(18) . . ?
O5G C11G O6G 122(3) . . ?
O5G C11G C10G 117(2) . . ?
O6G C11G C10G 120(2) . . ?
C5G O2G C10G 118.3(14) . . ?
O3G C9G O4G 121(3) . . ?
O3G C9G C8G 125(4) . . ?
O4G C9G C8G 110(4) . . ?
O7W Sr4 O4A 72.8(5) . 4_576 ?
O7W Sr4 O5F 80.2(6) . . ?
O4A Sr4 O5F 120.4(4) 4_576 . ?
O7W Sr4 O8W 75.5(6) . . ?
O4A Sr4 O8W 141.4(5) 4_576 . ?
O5F Sr4 O8W 74.2(6) . . ?
O7W Sr4 O10W 141.5(6) . . ?
O4A Sr4 O10W 144.8(5) 4_576 . ?
O5F Sr4 O10W 72.0(6) . . ?
O8W Sr4 O10W 71.6(6) . . ?
O7W Sr4 O4J 90.8(6) . 4_566 ?
O4A Sr4 O4J 85.1(3) 4_576 4_566 ?
O5F Sr4 O4J 148.0(4) . 4_566 ?
O8W Sr4 O4J 73.9(5) . 4_566 ?
O10W Sr4 O4J 98.8(5) . 4_566 ?
O7W Sr4 O3W 119.1(5) . . ?
O4A Sr4 O3W 71.4(2) 4_576 . ?
O5F Sr4 O3W 77.7(4) . . ?
O8W Sr4 O3W 145.4(5) . . ?
O10W Sr4 O3W 80.8(5) . . ?
O4J Sr4 O3W 132.2(3) 4_566 . ?
O7W Sr4 C9A 63.8(5) . 4_576 ?
O4A Sr4 C9A 19.0(3) 4_576 4_576 ?
O5F Sr4 C9A 130.0(5) . 4_576 ?
O8W Sr4 C9A 123.4(5) . 4_576 ?
O10W Sr4 C9A 154.0(5) . 4_576 ?
O4J Sr4 C9A 69.4(3) 4_566 4_576 ?
O3W Sr4 C9A 90.2(3) . 4_576 ?
O7W Sr4 C11F 96.1(6) . . ?
O4A Sr4 C11F 119.1(4) 4_576 . ?
O5F Sr4 C11F 17.7(5) . . ?
O8W Sr4 C11F 85.5(5) . . ?
O10W Sr4 C11F 62.0(6) . . ?
O4J Sr4 C11F 155.9(4) 4_566 . ?
O3W Sr4 C11F 62.8(3) . . ?
C9A Sr4 C11F 134.1(4) 4_576 . ?
O2G1 C200 C201 108(2) . . ?
O6G1 C201 O5G1 122(2) . . ?
O6G1 C201 C200 124(2) . . ?
O5G1 C201 C200 113(2) . . ?
C200 O2G1 C5G 116.6(19) . . ?
C201 O5G1 Sr4A 150.8(17) . . ?
O30W Sr4A O9W 57.0(7) 3_666 . ?
O30W Sr4A O5F1 136.0(10) 3_666 . ?
O9W Sr4A O5F1 106.8(8) . . ?
O30W Sr4A O4J 84.9(7) 3_666 4_566 ?
O9W Sr4A O4J 73.8(4) . 4_566 ?
O5F1 Sr4A O4J 133.2(7) . 4_566 ?
O30W Sr4A O9W1 80.6(9) 3_666 . ?
O9W Sr4A O9W1 23.9(6) . . ?
O5F1 Sr4A O9W1 92.6(9) . . ?
O4J Sr4A O9W1 69.3(6) 4_566 . ?
O30W Sr4A O3W 84.9(7) 3_666 . ?
O9W Sr4A O3W 125.3(4) . . ?
O5F1 Sr4A O3W 73.0(6) . . ?
O4J Sr4A O3W 145.8(3) 4_566 . ?
O9W1 Sr4A O3W 140.1(6) . . ?
O30W Sr4A O5G1 56.7(8) 3_666 . ?
O9W Sr4A O5G1 51.3(6) . . ?
O5F1 Sr4A O5G1 80.9(9) . . ?
O4J Sr4A O5G1 123.5(5) 4_566 . ?
O9W1 Sr4A O5G1 65.2(8) . . ?
O3W Sr4A O5G1 75.8(6) . . ?
O4J Sr4A O4A 79.9(3) 4_566 4_576 ?
O3W Sr4A O4A 66.9(2) . 4_576 ?
O30W Sr4A Sr1 83.3(7) 3_666 . ?
O9W Sr4A Sr1 139.6(4) . . ?
O5F1 Sr4A Sr1 96.3(6) . . ?
O4J Sr4A Sr1 113.2(2) 4_566 . ?
O9W1 Sr4A Sr1 163.4(6) . . ?
O3W Sr4A Sr1 33.11(15) . . ?
O5G1 Sr4A Sr1 102.4(5) . . ?
O4A Sr4A Sr1 33.79(16) 4_576 . ?
O9W O9W1 Sr4A 44.0(13) . . ?
C2H C1H C7G 117(3) . . ?
C2H C1H C6H 120(3) . . ?
C7G C1H C6H 123(2) . . ?
O1H C2H C1H 126(3) . . ?
O1H C2H C3H 114(2) . . ?
C1H C2H C3H 120(3) . . ?
C4H C3H C2H 124(2) . . ?
C3H C4H C7H 129(3) . . ?
C3H C4H C5H 114(2) . . ?
C7H C4H C5H 117(3) . . ?
O2H C5H C6H 122(3) . . ?
O2H C5H C4H 118(2) . . ?
C6H C5H C4H 121(3) . . ?
C5H C6H C1H 121(2) . . ?
C1I C7H C4H 112(2) . . ?
O1H C8H C9H 111(2) . . ?
O3H C9H O4H 129(4) . . ?
O3H C9H C8H 106(3) . . ?
O4H C9H C8H 123(3) . . ?
O6H C11H O5H 123(2) . . ?
O6H C11H C10H 128(2) . . ?
O5H C11H C10H 109(2) . . ?
C2H O1H C8H 128(3) . . ?
C5H O2H C10H 118(2) . . ?
O2H C10H C11H 107(2) . . ?
C6H1 C1H1 C2H1 112(4) . . ?
C6H1 C1H1 C7G 124(3) . . ?
C2H1 C1H1 C7G 123(4) . . ?
C3H1 C2H1 C1H1 133(5) . . ?
C3H1 C2H1 O1H1 120(3) . . ?
C1H1 C2H1 O1H1 107(3) . . ?
C2H1 C3H1 C4H1 112(3) . . ?
C3H1 C4H1 C5H1 126(4) . . ?
C3H1 C4H1 C7H1 125(3) . . ?
C5H1 C4H1 C7H1 109(4) . . ?
O2H1 C5H1 C4H1 128(4) . . ?
O2H1 C5H1 C6H1 121(3) . . ?
C4H1 C5H1 C6H1 112(3) . . ?
C1H1 C6H1 C5H1 125(3) . . ?
C1I1 C7H1 C4H1 113(2) . . ?
O1H1 C8H1 C9H1 103(3) . . ?
O3H1 C9H1 O4H1 133(5) . . ?
O3H1 C9H1 C8H1 109(3) . . ?
O4H1 C9H1 C8H1 107(4) . . ?
C8H1 O1H1 C2H1 118(3) . . ?
C5H1 O2H1 C10P 118(3) . . ?
O2H1 C10P C11P 117(4) . . ?
O6P C11P O5P 135(6) . . ?
O6P C11P C10P 110(4) . . ?
O5P C11P C10P 114(6) . . ?
C2I C1I C6I 117(2) . . ?
C2I C1I C7H 121(2) . . ?
C6I C1I C7H 122(2) . . ?
O1I C2I C1I 121(2) . . ?
O1I C2I C3I 117(2) . . ?
C1I C2I C3I 122.4(18) . . ?
C4I C3I C2I 115(2) . . ?
C3I C4I C5I 120(2) . . ?
C3I C4I C7I 121(2) . . ?
C5I C4I C7I 118.4(17) . . ?
O2I C5I C6I 126(2) . . ?
O2I C5I C4I 112.2(18) . . ?
C6I C5I C4I 122(2) . . ?
C5I C6I C1I 123(2) . . ?
C4I C7I C1J 112.0(17) . . ?
O1I C8I C9I 111(2) . . ?
O3I C9I O4I 126(2) . . ?
O3I C9I C8I 127(2) . . ?
O4I C9I C8I 107(2) . . ?
C8I O1I C2I 122(2) . . ?
C11I C10I O2I 110(3) . . ?
O5I C11I O6I 126(5) . . ?
O5I C11I C10I 104(3) . . ?
O6I C11I C10I 130(5) . . ?
C6I1 C1I1 C2I1 120(3) . . ?
C6I1 C1I1 C7H1 122(3) . . ?
C2I1 C1I1 C7H1 118(2) . . ?
C3I1 C2I1 O1I1 118(3) . . ?
C3I1 C2I1 C1I1 124(2) . . ?
O1I1 C2I1 C1I1 117(2) . . ?
C2I1 C3I1 C4I1 119(3) . . ?
C5I1 C4I1 C3I1 118(3) . . ?
C5I1 C4I1 C7I1 120(2) . . ?
C3I1 C4I1 C7I1 122(2) . . ?
C4I1 C5I1 C6I1 124(2) . . ?
C4I1 C5I1 O2I 127(2) . . ?
C6I1 C5I1 O2I 109(2) . . ?
C1I1 C6I1 C5I1 114(3) . . ?
C4I1 C7I1 C1J 108(2) . . ?
O1I1 C8I1 C9I1 115(4) . . ?
O3I1 C9I1 O4I1 124(4) . . ?
O3I1 C9I1 C8I1 117(4) . . ?
O4I1 C9I1 C8I1 118(4) . . ?
C8I1 O1I1 C2I1 122(3) . . ?
C6J C1J C2J 115.2(11) . . ?
C6J C1J C7I1 131.7(15) . . ?
C2J C1J C7I1 113.1(13) . . ?
C6J C1J C7I 114.4(13) . . ?
C2J C1J C7I 130.2(11) . . ?
C3J C2J O1J 123.0(12) . . ?
C3J C2J C1J 123.9(10) . . ?
O1J C2J C1J 113.1(10) . . ?
C2J C3J C4J 120.2(12) . . ?
C5J C4J C3J 117.8(11) . . ?
C5J C4J C7J 122.5(10) . . ?
C3J C4J C7J 119.6(12) . . ?
O2J C5J C6J 119.8(12) . . ?
O2J C5J C4J 119.4(11) . . ?
C6J C5J C4J 120.5(11) . . ?
C5J C6J C1J 122.5(12) . . ?
C1F C7J C4J 109.2(9) . . ?
O1J C8J C9J 111.2(11) . . ?
O4J C9J O3J 125.4(12) . . ?
O4J C9J C8J 121.0(13) . . ?
O3J C9J C8J 113.6(12) . . ?
O2J C10J C11J 105.9(12) . . ?
O5J C11J O6J 126.8(16) . . ?
O5J C11J C10J 121.1(16) . . ?
O6J C11J C10J 111.8(13) . . ?
C2J O1J C8J 116.4(10) . . ?
C10J O2J C5J 115.0(11) . . ?
C9J O4J Sr4A 168.3(9) . 4_565 ?
C9J O4J Sr4 161.9(9) . 4_565 ?
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
O1N C1N 1.56(4) . ?
C1N C2N 1.46(5) . ?
O1Q C1Q 1.61(4) . ?
C1Q C2Q 1.496(19) . ?
O4W Sr2 2.543(8) . ?
O5W Sr2 2.586(8) . ?
O3W Sr1 2.596(7) . ?
O3W Sr4A 2.635(8) . ?
O3W Sr4 2.729(8) . ?
O1W Sr1 2.609(9) . ?
O6W Sr2 2.613(10) . ?
O2W Sr1 2.630(8) . ?
O14W Sr3 2.645(18) . ?
O1S C1S 1.40(2) . ?
C1S C2S 1.50(2) . ?
O1SB C1SB 1.46(2) . ?
C1SB C2SB 1.51(2) . ?
O9W O9W1 1.13(3) . ?
O9W O30W 1.74(2) 3_666 ?
O9W Sr4A 1.934(12) . ?
Sr1 O4A 2.531(9) 4_576 ?
Sr1 O5A 2.533(16) . ?
Sr1 O5B1 2.612(19) . ?
Sr1 O4B 2.665(7) 4_576 ?
Sr1 O3B 2.784(8) 4_576 ?
Sr1 O6A 2.830(6) . ?
Sr1 C11A 3.050(9) . ?
Sr1 C9B 3.073(11) 4_576 ?
Sr1 Sr2 4.1244(15) . ?
Sr2 O4B 2.489(8) 4_576 ?
Sr2 O5B1 2.568(18) . ?
Sr2 O4C 2.606(7) 4_576 ?
Sr2 O5C 2.754(7) . ?
Sr2 O6B 2.805(6) . ?
Sr2 C11B 3.065(10) . ?
Sr3 O15W 2.54(2) . ?
Sr3 O5A 2.565(16) . ?
Sr3 N1X 2.633(17) . ?
Sr3 O1M 2.65(2) . ?
Sr3 O3B 2.680(11) 4_576 ?
Sr3 N2X 2.734(15) . ?
O1Z O25W 1.58(6) 4_566 ?
C8G O1G 1.419(15) . ?
C8G C9G 1.496(19) . ?
N1X C1X 1.35(2) . ?
N1X C5X 1.36(2) . ?
N2X C11X 1.29(2) . ?
N2X C12X 1.31(2) . ?
C1X C2X 1.40(3) . ?
C2X C3X 1.34(4) . ?
C3X C4X 1.42(3) . ?
C4X C6X 1.31(3) . ?
C4X C5X 1.43(3) . ?
C5X C12X 1.47(3) . ?
C6X C7X 1.28(4) . ?
C7X C8X 1.44(3) . ?
C8X C9X 1.38(4) . ?
C8X C12X 1.42(2) . ?
C9X C10X 1.46(4) . ?
C10X C11X 1.37(2) . ?
C1A C2A 1.381(15) . ?
C1A C6A 1.406(13) . ?
C1A C7E 1.519(13) . ?
C2A C3A 1.369(14) . ?
C2A O1A 1.390(11) . ?
C3A C4A 1.377(12) . ?
C4A C5A 1.390(14) . ?
C4A C7A 1.552(13) . ?
C5A C6A 1.378(13) . ?
C5A O2A 1.406(10) . ?
C7A C1B 1.510(13) . ?
C8A O1A 1.412(13) . ?
C8A C9A 1.456(17) . ?
C9A O4A 1.281(16) . ?
C9A O3A1 1.29(2) . ?
C9A O3A 1.42(5) . ?
C9A Sr4 3.367(17) 4_575 ?
C10A O2A 1.419(12) . ?
C10A C11A 1.510(13) . ?
C11A O6A 1.231(11) . ?
C11A O5A1 1.280(18) . ?
C11A O5A 1.304(18) . ?
O4A Sr4 2.525(11) 4_575 ?
O4A Sr4A 2.919(12) 4_575 ?
O5B C11B 1.318(19) . ?
O5B1 C11B 1.27(2) . ?
C1B C2B 1.387(14) . ?
C1B C6B 1.388(12) . ?
C2B C3B 1.366(14) . ?
C2B O1B 1.408(10) . ?
C3B C4B 1.414(12) . ?
C4B C5B 1.401(13) . ?
C4B C7B 1.484(13) . ?
C5B C6B 1.397(13) . ?
C5B O2B 1.411(9) . ?
C7B C1C 1.513(11) . ?
C8B O1B 1.404(11) . ?
C8B C9B 1.508(13) . ?
C9B O3B 1.215(14) . ?
C9B O4B 1.268(13) . ?
C10B O2B 1.414(11) . ?
C10B C11B 1.521(13) . ?
C11B O6B 1.217(13) . ?
C1C C6C 1.395(13) . ?
C1C C2C 1.406(12) . ?
C2C O1C 1.371(11) . ?
C2C C3C 1.397(12) . ?
C3C C4C 1.400(13) . ?
C4C C5C 1.414(12) . ?
C4C C7C 1.502(12) . ?
C5C O2C 1.362(11) . ?
C5C C6C 1.401(12) . ?
C7C C1D 1.533(12) . ?
C8C O1C 1.436(11) . ?
C8C C9C 1.514(13) . ?
C9C O4C 1.227(12) . ?
C9C O3C 1.279(12) . ?
C10C O2C 1.424(12) . ?
C10C C11C 1.499(14) . ?
C11C O6C 1.226(17) . ?
C11C O5C 1.292(13) . ?
C11C O6C1 1.29(2) . ?
C1D C6D 1.357(15) . ?
C1D C2D 1.417(12) . ?
C2D C3D 1.390(14) . ?
C2D O1D 1.397(12) . ?
C3D C4D 1.380(16) . ?
C4D C5D 1.386(14) . ?
C4D C7D 1.503(14) . ?
C5D O2D 1.390(13) . ?
C5D C6D 1.399(15) . ?
C7D C1E 1.533(14) . ?
C8D O1D 1.433(11) . ?
C8D C9D 1.493(15) . ?
C9D O4D 1.188(13) . ?
C9D O3D 1.304(13) . ?
O5D1 C11Y 1.265(19) . ?
O6D1 C11Y 1.260(19) . ?
C10Y O2D 1.49(5) . ?
C10Y C11Y 1.51(2) . ?
C10E O2E 1.37(3) . ?
C10E C11E 1.511(19) . ?
C11E O6E 1.27(2) . ?
C11E O5E 1.28(2) . ?
C10D O2D 1.32(4) . ?
C10D C11D 1.58(5) . ?
C11D O6D 1.27(2) . ?
C11D O5D 1.290(19) . ?
C1E C2E 1.382(14) . ?
C1E C6E 1.387(15) . ?
C2E O1E 1.390(12) . ?
C2E C3E 1.392(14) . ?
C3E C4E 1.384(15) . ?
C4E C5E 1.403(16) . ?
C4E C7E 1.530(14) . ?
C5E C6E 1.385(16) . ?
C5E O2E 1.412(14) . ?
C8E O1E 1.405(12) . ?
C8E C9E 1.511(16) . ?
C9E O4E 1.27(2) . ?
C9E O3E 1.273(13) . ?
C9E O4E1 1.32(3) . ?
C1F C2F 1.397(19) . ?
C1F C6F 1.407(16) . ?
C1F C7J 1.493(17) . ?
C2F C3F 1.371(19) . ?
C2F O1F 1.425(15) . ?
C3F C4F 1.359(18) . ?
C4F C5F 1.389(18) . ?
C4F C7F 1.508(17) . ?
C5F C6F 1.359(16) . ?
C5F O2F 1.383(14) . ?
C7F C1G 1.524(18) . ?
C10F O2F 1.367(16) . ?
C10F C11F 1.555(19) . ?
C11F O6F 1.199(16) . ?
C11F O5F 1.245(19) . ?
C11F O5F1 1.66(3) . ?
C11F Sr4 3.391(16) . ?
C8F1 O1F 1.38(7) . ?
C8F1 C9F1 1.50(2) . ?
O3F1 C9F1 1.26(2) . ?
O4F1 C9F1 1.26(2) . ?
C8F O1F 1.37(4) . ?
C8F C9F 1.45(4) . ?
C9F O4F 1.261(18) . ?
C9F O3F 1.27(3) . ?
O5F Sr4 2.535(15) . ?
O5F1 Sr4A 2.44(2) . ?
C1G C6G 1.354(19) . ?
C1G C2G 1.431(17) . ?
C2G C3G 1.39(2) . ?
C2G O1G 1.394(18) . ?
C3G C4G 1.372(18) . ?
C4G C5G 1.417(15) . ?
C4G C7G 1.518(18) . ?
C5G C6G 1.355(18) . ?
C5G O2G 1.359(19) . ?
C5G O2G1 1.51(2) . ?
C7G C1H 1.43(3) . ?
C7G C1H1 1.64(5) . ?
O2I C5I 1.26(2) . ?
O2I C10I 1.53(4) . ?
O2I C5I1 1.72(3) . ?
C10G O2G 1.43(2) . ?
C10G C11G 1.51(3) . ?
C11G O5G 1.20(3) . ?
C11G O6G 1.23(3) . ?
O3G C9G 1.236(19) . ?
C9G O4G 1.254(19) . ?
Sr4 O7W 2.472(18) . ?
Sr4 O8W 2.586(16) . ?
Sr4 O10W 2.597(17) . ?
Sr4 O4J 2.657(11) 4_566 ?
C200 O2G1 1.43(3) . ?
C200 C201 1.50(4) . ?
C201 O6G1 1.25(3) . ?
C201 O5G1 1.30(3) . ?
O5G1 Sr4A 2.789(19) . ?
Sr4A O30W 1.70(2) 3_666 ?
Sr4A O4J 2.517(10) 4_566 ?
Sr4A O9W1 2.58(3) . ?
O4I1 C9I1 1.30(5) . ?
C1H C2H 1.34(3) . ?
C1H C6H 1.46(5) . ?
C2H O1H 1.23(4) . ?
C2H C3H 1.46(4) . ?
C3H C4H 1.40(4) . ?
C4H C7H 1.50(3) . ?
C4H C5H 1.52(3) . ?
C5H O2H 1.34(3) . ?
C5H C6H 1.40(3) . ?
C7H C1I 1.46(3) . ?
C8H O1H 1.42(3) . ?
C8H C9H 1.48(2) . ?
C9H O3H 1.252(19) . ?
C9H O4H 1.267(19) . ?
O5H C11H 1.35(3) . ?
C11H O6H 1.15(3) . ?
C11H C10H 1.55(3) . ?
O2H C10H 1.51(3) . ?
C1H1 C6H1 1.20(6) . ?
C1H1 C2H1 1.50(4) . ?
C2H1 C3H1 1.20(5) . ?
C2H1 O1H1 1.56(5) . ?
C3H1 C4H1 1.36(6) . ?
C4H1 C5H1 1.40(4) . ?
C4H1 C7H1 1.58(5) . ?
C5H1 O2H1 1.36(4) . ?
C5H1 C6H1 1.51(5) . ?
C7H1 C1I1 1.51(4) . ?
C8H1 O1H1 1.50(5) . ?
C8H1 C9H1 1.50(2) . ?
C9H1 O3H1 1.26(2) . ?
C9H1 O4H1 1.26(2) . ?
O2H1 C10P 1.45(4) . ?
O6P C11P 1.26(2) . ?
O5P C11P 1.27(2) . ?
C10P C11P 1.49(2) . ?
C1I C2I 1.38(3) . ?
C1I C6I 1.41(3) . ?
C2I O1I 1.33(3) . ?
C2I C3I 1.52(3) . ?
C3I C4I 1.39(3) . ?
C4I C5I 1.43(3) . ?
C4I C7I 1.51(3) . ?
C5I C6I 1.34(3) . ?
C7I C1J 1.53(3) . ?
C8I O1I 1.31(3) . ?
C8I C9I 1.56(3) . ?
C9I O3I 1.25(3) . ?
C9I O4I 1.36(3) . ?
C10I C11I 1.520(19) . ?
C11I O5I 1.27(2) . ?
C11I O6I 1.27(2) . ?
C1I1 C6I1 1.37(4) . ?
C1I1 C2I1 1.41(4) . ?
C2I1 C3I1 1.32(4) . ?
C2I1 O1I1 1.38(3) . ?
C3I1 C4I1 1.45(3) . ?
C4I1 C5I1 1.32(4) . ?
C4I1 C7I1 1.50(4) . ?
C5I1 C6I1 1.50(4) . ?
C7I1 C1J 1.52(4) . ?
C8I1 O1I1 1.35(5) . ?
C8I1 C9I1 1.49(6) . ?
C9I1 O3I1 1.21(5) . ?
C1J C6J 1.409(15) . ?
C1J C2J 1.410(17) . ?
C2J C3J 1.349(17) . ?
C2J O1J 1.392(12) . ?
C3J C4J 1.425(14) . ?
C4J C5J 1.398(18) . ?
C4J C7J 1.500(16) . ?
C5J O2J 1.386(13) . ?
C5J C6J 1.386(18) . ?
C8J O1J 1.398(16) . ?
C8J C9J 1.541(16) . ?
C9J O4J 1.218(17) . ?
C9J O3J 1.328(17) . ?
C10J O2J 1.371(17) . ?
C10J C11J 1.59(2) . ?
C11J O5J 1.205(17) . ?
C11J O6J 1.322(19) . ?
