#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:00 +0100 (vie 25 de mar de 2016) $
#$Revision: 179803 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/99/7009923.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_7009923
loop_
_publ_author_name
'Casnati, Alessandro'
'Baldini, Laura'
'Pelizzi, Nicola'
'Rissanen, Kari'
'Ugozzoli, Franco'
'Ungaro, Rocco'
_publ_section_title
;
 Strontium complexes of calixarene amides in the solid state:
 structural dependence on the ligand size and on the counter ions
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3411
_journal_paper_doi               10.1039/b004402o
_journal_year                    2000
_chemical_formula_sum            'C78 H100 N10 O36 Sr'
_chemical_formula_weight         1841.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.115(12)
_cell_angle_beta                 111.009(10)
_cell_angle_gamma                104.356(13)
_cell_formula_units_Z            2
_cell_length_a                   16.0449(18)
_cell_length_b                   16.769(3)
_cell_length_c                   18.527(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4283.9(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.705
_diffrn_measured_fraction_theta_max 0.705
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.1244
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11188
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.725
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         10595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0485P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                6002
_reflns_number_total             10595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004402o.txt
_cod_data_source_block           ComplexI
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4284.0(11)
_cod_database_code               7009923
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.65094(4) 0.78934(3) 0.73431(3) 0.02212(17) Uani 1 d . . .
C4A C 0.2391(5) 0.5624(3) 0.6716(3) 0.0254(12) Uani 1 d . . .
C3A C 0.2783(4) 0.6479(3) 0.7204(3) 0.0244(15) Uani 1 d . . .
H3A H 0.2386 0.6769 0.7294 0.029 Uiso 1 calc R . .
C2A C 0.3758(4) 0.6911(3) 0.7562(3) 0.0161(15) Uani 1 d . . .
C1A C 0.4339(4) 0.6467(3) 0.7432(3) 0.0150(15) Uani 1 d . . .
C6A C 0.3958(5) 0.5591(3) 0.6945(3) 0.0197(16) Uani 1 d . . .
C5A C 0.2984(5) 0.5195(3) 0.6603(3) 0.0230(16) Uani 1 d . . .
H5A H 0.2717 0.4617 0.6283 0.028 Uiso 1 calc R . .
C7A C 0.4152(4) 0.7864(3) 0.8075(3) 0.0227(14) Uani 1 d . . .
H7A1 H 0.3884 0.7933 0.8466 0.027 Uiso 1 calc R . .
H7A2 H 0.4837 0.8043 0.8374 0.027 Uiso 1 calc R . .
C8A C 0.0842(5) 0.5679(5) 0.6119(5) 0.096(3) Uani 1 d . . .
H8A1 H 0.1085 0.6048 0.5850 0.143 Uiso 1 calc R . .
H8A2 H 0.0837 0.6027 0.6593 0.143 Uiso 1 calc R . .
H8A3 H 0.0206 0.5297 0.5755 0.143 Uiso 1 calc R . .
C12A C 0.5752(4) 0.6817(3) 0.8589(3) 0.0264(17) Uani 1 d . . .
H12E H 0.5424 0.6256 0.8605 0.032 Uiso 1 calc R . .
H12F H 0.5702 0.7261 0.8976 0.032 Uiso 1 calc R . .
C13A C 0.6787(5) 0.6933(3) 0.8810(3) 0.0211(16) Uani 1 d . . .
C14A C 0.8316(5) 0.7074(4) 0.9844(4) 0.051(2) Uani 1 d . . .
H14E H 0.8563 0.7489 0.9606 0.061 Uiso 1 calc R . .
H14F H 0.8615 0.7340 1.0430 0.061 Uiso 1 calc R . .
C15A C 0.8561(5) 0.6291(4) 0.9640(4) 0.072(2) Uani 1 d . . .
H15E H 0.8267 0.6027 0.9060 0.108 Uiso 1 calc R . .
H15F H 0.8336 0.5888 0.9890 0.108 Uiso 1 calc R . .
H15G H 0.9239 0.6451 0.9838 0.108 Uiso 1 calc R . .
C16A C 0.6813(4) 0.6573(3) 1.0045(3) 0.0373(16) Uani 1 d . . .
H16E H 0.6333 0.6836 1.0022 0.045 Uiso 1 calc R . .
H16F H 0.7287 0.6777 1.0606 0.045 Uiso 1 calc R . .
C17A C 0.6350(4) 0.5599(3) 0.9797(3) 0.0483(18) Uani 1 d . . .
H17E H 0.6819 0.5332 0.9819 0.072 Uiso 1 calc R . .
H17F H 0.5856 0.5393 0.9252 0.072 Uiso 1 calc R . .
H17G H 0.6080 0.5455 1.0161 0.072 Uiso 1 calc R . .
N1A N 0.7268(4) 0.6862(3) 0.9538(2) 0.0317(13) Uani 1 d . . .
O3A O 0.1428(3) 0.5185(2) 0.6353(2) 0.0435(12) Uani 1 d . . .
O1A O 0.5324(3) 0.68794(19) 0.77867(18) 0.0219(10) Uani 1 d . . .
O2A O 0.7153(3) 0.70950(19) 0.8347(2) 0.0240(10) Uani 1 d . . .
C4B C 0.2802(5) 0.8990(3) 0.6727(3) 0.0254(12) Uani 1 d . . .
C3B C 0.3469(5) 0.9391(3) 0.6494(3) 0.0196(17) Uani 1 d . . .
H3B H 0.3304 0.9695 0.6126 0.023 Uiso 1 calc R . .
C2B C 0.4378(4) 0.9359(3) 0.6785(3) 0.0166(15) Uani 1 d . . .
C1B C 0.4604(4) 0.8899(3) 0.7342(3) 0.0131(14) Uani 1 d . . .
C6B C 0.3918(4) 0.8440(3) 0.7548(3) 0.0180(15) Uani 1 d . . .
C5B C 0.3012(4) 0.8496(3) 0.7249(3) 0.0211(15) Uani 1 d . . .
H5B H 0.2553 0.8208 0.7394 0.025 Uiso 1 calc R . .
C7B C 0.5087(4) 0.9782(3) 0.6496(3) 0.0190(14) Uani 1 d . . .
H7B1 H 0.5725 0.9918 0.6908 0.023 Uiso 1 calc R . .
H7B2 H 0.5010 1.0322 0.6426 0.023 Uiso 1 calc R . .
C8B C 0.1221(5) 0.8685(4) 0.6630(4) 0.068(2) Uani 1 d . . .
H8B1 H 0.1065 0.8070 0.6432 0.101 Uiso 1 calc R . .
H8B2 H 0.0668 0.8833 0.6380 0.101 Uiso 1 calc R . .
H8B3 H 0.1434 0.8865 0.7209 0.101 Uiso 1 calc R . .
C12B C 0.6074(4) 0.9619(3) 0.8462(3) 0.0262(15) Uani 1 d . . .
H12H H 0.5652 0.9738 0.8700 0.031 Uiso 1 calc R . .
H12I H 0.6375 1.0139 0.8365 0.031 Uiso 1 calc R . .
C13B C 0.6819(4) 0.9363(3) 0.9034(3) 0.0264(14) Uani 1 d . . .
C14B C 0.8261(6) 0.9750(4) 1.0306(4) 0.081(3) Uani 1 d . . .
H14H H 0.8492 0.9433 0.9971 0.097 Uiso 1 calc R . .
H14I H 0.8773 1.0285 1.0672 0.097 Uiso 1 calc R . .
C15B C 0.7950(7) 0.9245(6) 1.0757(5) 0.123(3) Uani 1 d . . .
H15H H 0.7763 0.9580 1.1112 0.185 Uiso 1 calc R . .
H15I H 0.8460 0.9079 1.1073 0.185 Uiso 1 calc R . .
H15L H 0.7417 0.8735 1.0388 0.185 Uiso 1 calc R . .
C16B C 0.7282(5) 1.0761(3) 1.0070(3) 0.051(2) Uani 1 d . . .
H16H H 0.6970 1.0941 0.9609 0.062 Uiso 1 calc R . .
H16I H 0.7903 1.1202 1.0406 0.062 Uiso 1 calc R . .
C17B C 0.6718(6) 1.0704(4) 1.0547(4) 0.081(3) Uani 1 d . . .
H17H H 0.6096 1.0278 1.0215 0.121 Uiso 1 calc R . .
H17I H 0.6662 1.1257 1.0724 0.121 Uiso 1 calc R . .
H17L H 0.7030 1.0540 1.1013 0.121 Uiso 1 calc R . .
N1B N 0.7406(3) 0.9944(3) 0.9773(2) 0.0462(15) Uani 1 d . . .
O3B O 0.1951(3) 0.9110(2) 0.6436(2) 0.0353(12) Uani 1 d . . .
O1B O 0.5543(3) 0.89247(18) 0.77110(18) 0.0197(9) Uani 1 d . . .
O2B O 0.6894(2) 0.86488(19) 0.88212(18) 0.0286(10) Uani 1 d . . .
C4C C 0.4048(4) 0.8518(3) 0.4257(3) 0.0243(10) Uani 1 d . . .
C3C C 0.4722(4) 0.8146(3) 0.4232(3) 0.0227(14) Uani 1 d . . .
H3C H 0.4629 0.7783 0.3741 0.027 Uiso 1 calc R . .
C2C C 0.5531(4) 0.8308(3) 0.4926(3) 0.0183(14) Uani 1 d . . .
C1C C 0.5641(4) 0.8839(3) 0.5661(3) 0.0181(14) Uani 1 d . . .
C6C C 0.4975(4) 0.9214(3) 0.5701(3) 0.0179(14) Uani 1 d . . .
C5C C 0.4174(4) 0.9043(3) 0.4985(3) 0.0239(14) Uani 1 d . . .
H5C H 0.3717 0.9288 0.4999 0.029 Uiso 1 calc R . .
C7C C 0.6308(4) 0.7951(3) 0.4931(3) 0.0276(15) Uani 1 d . . .
H7C1 H 0.6882 0.8432 0.5075 0.033 Uiso 1 calc R . .
H7C2 H 0.6441 0.7677 0.5356 0.033 Uiso 1 calc R . .
C8C C 0.3078(4) 0.7873(3) 0.2822(3) 0.0475(18) Uani 1 d . . .
H8C1 H 0.3599 0.8104 0.2694 0.071 Uiso 1 calc R . .
H8C2 H 0.2497 0.7856 0.2409 0.071 Uiso 1 calc R . .
H8C3 H 0.3031 0.7298 0.2846 0.071 Uiso 1 calc R . .
C12C C 0.7246(3) 0.9684(3) 0.6567(3) 0.0240(15) Uani 1 d . . .
H12M H 0.7056 1.0162 0.6434 0.029 Uiso 1 calc R . .
H12N H 0.7591 0.9531 0.6258 0.029 Uiso 1 calc R . .
C13C C 0.7868(4) 0.9939(3) 0.7468(3) 0.0220(14) Uani 1 d . . .
C14C C 0.8938(5) 1.1193(3) 0.7334(3) 0.0334(17) Uani 1 d . . .
H14M H 0.9085 1.1797 0.7613 0.040 Uiso 1 calc R . .
H14N H 0.8414 1.1038 0.6803 0.040 Uiso 1 calc R . .
C15C C 0.9790(5) 1.1085(3) 0.7225(3) 0.048(2) Uani 1 d . . .
H15M H 1.0325 1.1282 0.7747 0.073 Uiso 1 calc R . .
H15N H 0.9935 1.1419 0.6891 0.073 Uiso 1 calc R . .
H15O H 0.9657 1.0485 0.6968 0.073 Uiso 1 calc R . .
C16C C 0.9238(4) 1.0927(3) 0.8671(3) 0.0386(17) Uani 1 d . . .
H16M H 0.9896 1.1182 0.8769 0.046 Uiso 1 calc R . .
H16N H 0.9181 1.0422 0.8857 0.046 Uiso 1 calc R . .
C17C C 0.8978(5) 1.1574(4) 0.9156(4) 0.074(2) Uani 1 d . . .
H17M H 0.9059 1.2085 0.8990 0.111 Uiso 1 calc R . .
H17N H 0.9384 1.1723 0.9724 0.111 Uiso 1 calc R . .
H17O H 0.8327 1.1324 0.9061 0.111 Uiso 1 calc R . .
N1C N 0.8638(3) 1.0656(2) 0.7801(2) 0.0280(12) Uani 1 d . . .
O3C O 0.3238(2) 0.8409(2) 0.35883(18) 0.0323(10) Uani 1 d . . .
O1C O 0.6424(2) 0.89541(17) 0.63740(17) 0.0183(9) Uani 1 d . . .
O2C O 0.7647(2) 0.94894(19) 0.78759(18) 0.0275(10) Uani 1 d . . .
C4D C 0.5882(4) 0.6985(3) 0.2752(3) 0.0243(10) Uani 1 d . . .
C3D C 0.5681(4) 0.6114(3) 0.2681(3) 0.0266(15) Uani 1 d . . .
H3D H 0.5547 0.5721 0.2190 0.032 Uiso 1 calc R . .
C2D C 0.5674(4) 0.5819(3) 0.3328(3) 0.0215(14) Uani 1 d . . .
C1D C 0.5879(4) 0.6418(3) 0.4058(3) 0.0226(14) Uani 1 d . . .
C6D C 0.6101(4) 0.7306(3) 0.4147(3) 0.0228(14) Uani 1 d . . .
C5D C 0.6096(4) 0.7567(3) 0.3486(3) 0.0237(14) Uani 1 d . . .
H5D H 0.6241 0.8153 0.3534 0.028 Uiso 1 calc R . .
C7D C 0.5375(4) 0.4846(3) 0.3200(3) 0.0271(16) Uani 1 d . . .
H7D1 H 0.5299 0.4746 0.3675 0.033 Uiso 1 calc R . .
H7D2 H 0.4757 0.4567 0.2739 0.033 Uiso 1 calc R . .
C8D C 0.5545(4) 0.6730(3) 0.1350(3) 0.0477(18) Uani 1 d . . .
H8D1 H 0.5886 0.6332 0.1367 0.072 Uiso 1 calc R . .
H8D2 H 0.5628 0.7043 0.0984 0.072 Uiso 1 calc R . .
H8D3 H 0.4881 0.6414 0.1164 0.072 Uiso 1 calc R . .
C1DC C 0.6688(4) 0.6033(3) 0.5188(3) 0.0300(15) Uani 1 d . . .
H12T H 0.7236 0.6510 0.5274 0.036 Uiso 1 calc R . .
H12U H 0.6726 0.5498 0.4913 0.036 Uiso 1 calc R . .
C13D C 0.6670(5) 0.6004(3) 0.5997(3) 0.0266(17) Uani 1 d . . .
C14D C 0.7997(5) 0.5419(4) 0.6237(3) 0.047(2) Uani 1 d . . .
H14T H 0.7927 0.5481 0.5711 0.056 Uiso 1 calc R . .
H14U H 0.7906 0.4817 0.6201 0.056 Uiso 1 calc R . .
C15D C 0.8984(5) 0.5973(5) 0.6865(4) 0.077(2) Uani 1 d . . .
H15T H 0.9071 0.6572 0.6914 0.115 Uiso 1 calc R . .
H15U H 0.9442 0.5817 0.6703 0.115 Uiso 1 calc R . .
H15V H 0.9070 0.5884 0.7380 0.115 Uiso 1 calc R . .
C16D C 0.7224(5) 0.5524(4) 0.7178(3) 0.0477(18) Uani 1 d . . .
H16T H 0.6779 0.5769 0.7290 0.057 Uiso 1 calc R . .
H16U H 0.7847 0.5832 0.7627 0.057 Uiso 1 calc R . .
C17D C 0.6926(5) 0.4578(4) 0.7132(4) 0.080(2) Uani 1 d . . .
H17T H 0.6341 0.4257 0.6655 0.121 Uiso 1 calc R . .
H17U H 0.6836 0.4523 0.7608 0.121 Uiso 1 calc R . .
H17V H 0.7412 0.4353 0.7103 0.121 Uiso 1 calc R . .
N1D N 0.7259(4) 0.5656(3) 0.6432(2) 0.0306(14) Uani 1 d . . .
O3D O 0.5902(3) 0.7324(2) 0.2146(2) 0.0357(10) Uani 1 d . . .
O1D O 0.5836(3) 0.6146(2) 0.47130(19) 0.0285(10) Uani 1 d . . .
O2D O 0.6132(3) 0.6291(2) 0.6217(2) 0.0322(11) Uani 1 d . . .
C1P C 0.7600(5) 0.3596(3) 0.1106(3) 0.0280(17) Uani 1 d . . .
C2P C 0.7390(5) 0.4394(3) 0.1235(3) 0.0233(16) Uani 1 d . . .
C3P C 0.8049(6) 0.5198(3) 0.1483(3) 0.035(2) Uani 1 d . . .
H3P H 0.7874 0.5686 0.1560 0.043 Uiso 1 calc R . .
C4P C 0.8967(6) 0.5289(3) 0.1619(3) 0.0366(19) Uani 1 d . . .
C5P C 0.9259(4) 0.4580(4) 0.1563(3) 0.0404(17) Uani 1 d . . .
H5P H 0.9887 0.4644 0.1666 0.048 Uiso 1 calc R . .
C6P C 0.8587(5) 0.3772(3) 0.1350(3) 0.0337(18) Uani 1 d . . .
N1P N 0.6435(5) 0.4335(3) 0.1089(3) 0.0337(15) Uani 1 d . . .
N2P N 0.9671(5) 0.6146(3) 0.1832(3) 0.0508(19) Uani 1 d . . .
N3P N 0.8954(5) 0.3049(3) 0.1337(3) 0.0513(19) Uani 1 d . . .
O1P O 0.7009(3) 0.2838(2) 0.0835(2) 0.0350(10) Uani 1 d . . .
O2P O 0.5755(3) 0.3687(3) 0.0598(2) 0.0478(12) Uani 1 d . . .
O3P O 0.6313(3) 0.4959(2) 0.1469(2) 0.0476(12) Uani 1 d . . .
O4P O 0.9359(3) 0.6741(3) 0.1753(3) 0.0648(14) Uani 1 d . . .
O5P O 1.0511(4) 0.6219(3) 0.2070(3) 0.0724(18) Uani 1 d . . .
O6P O 0.9516(4) 0.3017(3) 0.1035(3) 0.0757(19) Uani 1 d . . .
O7P O 0.8678(3) 0.2528(3) 0.1657(3) 0.0681(15) Uani 1 d . . .
C1Q C 0.8710(4) 0.8723(3) 0.5120(3) 0.0320(15) Uani 1 d . . .
C2Q C 0.8538(4) 0.9258(3) 0.4599(3) 0.0276(15) Uani 1 d . . .
C3Q C 0.8327(4) 0.9033(3) 0.3798(3) 0.0358(16) Uani 1 d . . .
H3Q H 0.8232 0.9421 0.3505 0.043 Uiso 1 calc R . .
C4Q C 0.8256(4) 0.8193(3) 0.3425(3) 0.0345(16) Uani 1 d . . .
C5Q C 0.8429(4) 0.7635(3) 0.3861(3) 0.0374(16) Uani 1 d . . .
H5Q H 0.8393 0.7085 0.3605 0.045 Uiso 1 calc R . .
C6Q C 0.8657(4) 0.7887(3) 0.4676(3) 0.0329(16) Uani 1 d . . .
N1Q N 0.8609(4) 1.0138(3) 0.5015(3) 0.0309(16) Uani 1 d . . .
N2Q N 0.7976(4) 0.7911(4) 0.2553(3) 0.0462(14) Uani 1 d . . .
N3Q N 0.8842(4) 0.7269(3) 0.5115(3) 0.0443(14) Uani 1 d . . .
O1Q O 0.8895(3) 0.9015(2) 0.5859(2) 0.0369(10) Uani 1 d . . .
O2Q O 0.7949(4) 1.0200(2) 0.5181(2) 0.0424(14) Uani 1 d . . .
O3Q O 0.9319(3) 1.0738(3) 0.5163(2) 0.0505(13) Uani 1 d . . .
O4Q O 0.7858(3) 0.8439(3) 0.2182(2) 0.0528(12) Uani 1 d . . .
O5Q O 0.7868(3) 0.7160(3) 0.2227(2) 0.0669(15) Uani 1 d . . .
O6Q O 0.8775(4) 0.6573(3) 0.4733(3) 0.0895(18) Uani 1 d . . .
O7Q O 0.8989(3) 0.7438(3) 0.5822(3) 0.0680(15) Uani 1 d . . .
C1X C 0.9193(4) 0.8287(4) 0.8310(3) 0.0489(18) Uani 1 d . . .
H1X1 H 0.9307 0.8837 0.8671 0.073 Uiso 1 calc R . .
H1X2 H 0.9782 0.8182 0.8429 0.073 Uiso 1 calc R . .
H1X3 H 0.8756 0.7837 0.8381 0.073 Uiso 1 calc R . .
C2X C 0.8777(5) 0.8295(3) 0.7447(3) 0.0297(17) Uani 1 d . . .
O1X O 0.7932(3) 0.7950(2) 0.6996(2) 0.0358(11) Uani 1 d . . .
O2X O 0.9417(3) 0.8715(3) 0.7245(2) 0.0436(12) Uani 1 d . . .
H2X1 H 0.9173 0.8661 0.6759 0.065 Uiso 1 calc R . .
C1Y C 1.1160(5) 0.7428(4) 0.4044(4) 0.076(2) Uani 1 d . . .
H1Y1 H 1.1155 0.7870 0.4456 0.114 Uiso 1 calc R . .
H1Y2 H 1.0889 0.7517 0.3526 0.114 Uiso 1 calc R . .
H1Y3 H 1.1803 0.7455 0.4170 0.114 Uiso 1 calc R . .
C2Y C 1.0601(6) 0.6579(5) 0.4013(5) 0.074(3) Uani 1 d . . .
O1Y O 1.0899(4) 0.6118(4) 0.4350(5) 0.165(4) Uani 1 d . . .
O2Y O 0.9681(4) 0.6338(3) 0.3551(3) 0.0749(15) Uani 1 d . . .
H2Y1 H 0.9386 0.6001 0.3714 0.112 Uiso 1 calc R . .
C1Z C 0.3243(4) 0.6872(3) 0.5353(3) 0.0398(18) Uani 1 d . . .
H1Z1 H 0.2856 0.6425 0.5469 0.060 Uiso 1 calc R . .
H1Z2 H 0.2986 0.6774 0.4776 0.060 Uiso 1 calc R . .
H1Z3 H 0.3249 0.7425 0.5621 0.060 Uiso 1 calc R . .
C2Z C 0.4225(5) 0.6858(3) 0.5649(3) 0.0264(16) Uani 1 d . . .
O1Z O 0.4887(2) 0.7382(2) 0.62556(19) 0.0288(10) Uani 1 d . . .
O2Z O 0.4311(3) 0.6212(2) 0.5181(2) 0.0415(11) Uani 1 d . . .
H2Z1 H 0.4872 0.6253 0.5349 0.062 Uiso 1 calc R . .
C1V C 0.8736(6) 0.4046(5) -0.0611(4) 0.083(3) Uani 1 d . . .
H1V1 H 0.8795 0.3838 -0.1104 0.124 Uiso 1 calc R . .
H1V2 H 0.9186 0.3933 -0.0174 0.124 Uiso 1 calc R . .
H1V3 H 0.8858 0.4658 -0.0485 0.124 Uiso 1 calc R . .
C2V C 0.7748(7) 0.3592(5) -0.0721(4) 0.059(3) Uani 1 d . . .
O1V O 0.7154(5) 0.3911(4) -0.0783(4) 0.110(2) Uani 1 d . . .
O2V O 0.7584(3) 0.2783(3) -0.0730(3) 0.0723(14) Uani 1 d . . .
H2V1 H 0.7010 0.2531 -0.0906 0.108 Uiso 1 calc R . .
C1W C 0.4198(4) 0.0959(3) -0.1543(3) 0.0523(19) Uani 1 d . . .
H1W1 H 0.4051 0.1032 -0.2070 0.078 Uiso 1 calc R . .
H1W2 H 0.3747 0.1085 -0.1352 0.078 Uiso 1 calc R . .
H1W3 H 0.4166 0.0373 -0.1578 0.078 Uiso 1 calc R . .
C2W C 0.5181(6) 0.1566(3) -0.0960(4) 0.042(2) Uani 1 d . . .
O1W O 0.5849(4) 0.1685(3) -0.1141(3) 0.0592(16) Uani 1 d . . .
O2W O 0.5231(3) 0.1926(3) -0.0252(2) 0.0547(13) Uani 1 d . . .
H2W1 H 0.5773 0.2267 0.0042 0.082 Uiso 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1Z Sr1 O2B 121.84(12) . . ?
O1Z Sr1 O2A 125.52(11) . . ?
O2B Sr1 O2A 65.32(10) . . ?
O1Z Sr1 O1X 120.45(12) . . ?
O2B Sr1 O1X 116.72(12) . . ?
O2A Sr1 O1X 87.55(12) . . ?
O1Z Sr1 O2C 123.04(10) . . ?
O2B Sr1 O2C 67.21(10) . . ?
O2A Sr1 O2C 109.55(10) . . ?
O1X Sr1 O2C 71.15(11) . . ?
O1Z Sr1 O1A 71.31(10) . . ?
O2B Sr1 O1A 71.70(10) . . ?
O2A Sr1 O1A 60.20(11) . . ?
O1X Sr1 O1A 140.84(10) . . ?
O2C Sr1 O1A 137.46(10) . . ?
O1Z Sr1 O1B 70.31(10) . . ?
O2B Sr1 O1B 58.94(10) . . ?
O2A Sr1 O1B 117.73(10) . . ?
O1X Sr1 O1B 141.04(11) . . ?
O2C Sr1 O1B 72.48(10) . . ?
O1A Sr1 O1B 77.45(10) . . ?
O1Z Sr1 O1C 71.12(10) . . ?
O2B Sr1 O1C 114.71(9) . . ?
O2A Sr1 O1C 161.68(11) . . ?
O1X Sr1 O1C 76.11(10) . . ?
O2C Sr1 O1C 57.54(9) . . ?
O1A Sr1 O1C 138.08(10) . . ?
O1B Sr1 O1C 72.96(9) . . ?
O1Z Sr1 O2D 69.47(11) . . ?
O2B Sr1 O2D 144.35(9) . . ?
O2A Sr1 O2D 80.68(10) . . ?
O1X Sr1 O2D 69.84(12) . . ?
O2C Sr1 O2D 139.08(11) . . ?
O1A Sr1 O2D 82.63(10) . . ?
O1B Sr1 O2D 139.01(11) . . ?
O1C Sr1 O2D 100.92(9) . . ?
O1Z Sr1 C13A 115.15(13) . . ?
O2B Sr1 C13A 55.11(10) . . ?
O2A Sr1 C13A 18.38(13) . . ?
O1X Sr1 C13A 105.79(15) . . ?
O2C Sr1 C13A 112.98(11) . . ?
O1A Sr1 C13A 44.90(13) . . ?
O1B Sr1 C13A 100.78(12) . . ?
O1C Sr1 C13A 169.60(10) . . ?
O2D Sr1 C13A 89.25(10) . . ?
O1Z Sr1 C13B 113.12(12) . . ?
O2B Sr1 C13B 18.05(10) . . ?
O2A Sr1 C13B 83.34(11) . . ?
O1X Sr1 C13B 119.35(13) . . ?
O2C Sr1 C13B 56.56(11) . . ?
O1A Sr1 C13B 80.91(11) . . ?
O1B Sr1 C13B 44.38(11) . . ?
O1C Sr1 C13B 97.35(10) . . ?
O2D Sr1 C13B 161.22(10) . . ?
C13A Sr1 C13B 72.70(11) . . ?
O3A C4A C5A 118.9(5) . . ?
O3A C4A C3A 122.0(6) . . ?
C5A C4A C3A 119.2(6) . . ?
C4A C3A C2A 120.9(5) . . ?
C1A C2A C3A 118.8(5) . . ?
C1A C2A C7A 122.4(5) . . ?
C3A C2A C7A 118.8(5) . . ?
C2A C1A O1A 120.3(5) . . ?
C2A C1A C6A 121.4(5) . . ?
O1A C1A C6A 118.2(5) . . ?
C5A C6A C1A 117.2(5) . . ?
C5A C6A C7D 123.8(5) . 2_666 ?
C1A C6A C7D 118.9(5) . 2_666 ?
C4A C5A C6A 122.4(5) . . ?
C6B C7A C2A 111.5(3) . . ?
O1A C12A C13A 109.1(4) . . ?
O2A C13A N1A 123.3(6) . . ?
O2A C13A C12A 121.3(5) . . ?
N1A C13A C12A 115.4(5) . . ?
O2A C13A Sr1 40.9(3) . . ?
N1A C13A Sr1 153.5(4) . . ?
C12A C13A Sr1 84.1(3) . . ?
C15A C14A N1A 111.6(6) . . ?
N1A C16A C17A 113.9(4) . . ?
C13A N1A C16A 123.2(5) . . ?
C13A N1A C14A 118.6(5) . . ?
C16A N1A C14A 118.2(4) . . ?
C4A O3A C8A 116.4(5) . . ?
C1A O1A C12A 111.2(4) . . ?
C1A O1A Sr1 133.1(2) . . ?
C12A O1A Sr1 115.3(3) . . ?
C13A O2A Sr1 120.8(4) . . ?
O3B C4B C3B 116.8(6) . . ?
O3B C4B C5B 122.9(6) . . ?
C3B C4B C5B 120.4(6) . . ?
C4B C3B C2B 122.2(6) . . ?
C3B C2B C1B 117.5(5) . . ?
C3B C2B C7B 121.0(5) . . ?
C1B C2B C7B 121.5(5) . . ?
C6B C1B O1B 119.8(5) . . ?
C6B C1B C2B 121.2(6) . . ?
O1B C1B C2B 119.0(5) . . ?
C1B C6B C5B 119.5(5) . . ?
C1B C6B C7A 120.0(5) . . ?
C5B C6B C7A 120.5(5) . . ?
C6B C5B C4B 119.1(5) . . ?
C2B C7B C6C 112.6(4) . . ?
O1B C12B C13B 108.9(4) . . ?
O2B C13B N1B 121.7(4) . . ?
O2B C13B C12B 120.5(4) . . ?
N1B C13B C12B 117.7(4) . . ?
O2B C13B Sr1 39.9(2) . . ?
N1B C13B Sr1 149.3(4) . . ?
C12B C13B Sr1 85.4(3) . . ?
C15B C14B N1B 107.2(7) . . ?
N1B C16B C17B 113.5(5) . . ?
C13B N1B C16B 123.0(4) . . ?
C13B N1B C14B 118.0(4) . . ?
C16B N1B C14B 118.9(4) . . ?
C4B O3B C8B 119.4(5) . . ?
C1B O1B C12B 110.9(3) . . ?
C1B O1B Sr1 133.7(2) . . ?
C12B O1B Sr1 115.2(3) . . ?
C13B O2B Sr1 122.1(3) . . ?
O3C C4C C5C 115.8(5) . . ?
O3C C4C C3C 124.4(4) . . ?
C5C C4C C3C 119.8(5) . . ?
C2C C3C C4C 120.9(4) . . ?
C3C C2C C1C 118.4(5) . . ?
C3C C2C C7C 123.4(4) . . ?
C1C C2C C7C 118.3(4) . . ?
C6C C1C O1C 119.7(4) . . ?
C6C C1C C2C 121.7(4) . . ?
O1C C1C C2C 118.5(5) . . ?
C1C C6C C5C 118.1(4) . . ?
C1C C6C C7B 121.9(4) . . ?
C5C C6C C7B 120.0(5) . . ?
C4C C5C C6C 121.1(5) . . ?
C6D C7C C2C 115.8(4) . . ?
O1C C12C C13C 107.6(4) . . ?
O2C C13C N1C 122.2(4) . . ?
O2C C13C C12C 119.7(4) . . ?
N1C C13C C12C 118.1(4) . . ?
N1C C14C C15C 112.5(5) . . ?
N1C C16C C17C 112.6(5) . . ?
C13C N1C C16C 119.2(4) . . ?
C13C N1C C14C 123.8(4) . . ?
C16C N1C C14C 117.0(4) . . ?
C4C O3C C8C 117.8(4) . . ?
C1C O1C C12C 113.9(3) . . ?
C1C O1C Sr1 126.0(2) . . ?
C12C O1C Sr1 120.1(2) . . ?
C13C O2C Sr1 127.4(3) . . ?
O3D C4D C5D 116.2(4) . . ?
O3D C4D C3D 124.5(4) . . ?
C5D C4D C3D 119.2(4) . . ?
C4D C3D C2D 121.0(4) . . ?
C3D C2D C1D 118.6(4) . . ?
C3D C2D C7D 119.0(4) . . ?
C1D C2D C7D 122.3(4) . . ?
C2D C1D O1D 120.5(4) . . ?
C2D C1D C6D 121.3(4) . . ?
O1D C1D C6D 118.2(4) . . ?
C5D C6D C1D 118.0(4) . . ?
C5D C6D C7C 120.8(4) . . ?
C1D C6D C7C 121.2(4) . . ?
C6D C5D C4D 121.9(4) . . ?
C6A C7D C2D 116.2(4) 2_666 . ?
O1D C1DC C13D 107.3(5) . . ?
O2D C13D N1D 124.0(5) . . ?
O2D C13D C1DC 120.0(5) . . ?
N1D C13D C1DC 116.0(6) . . ?
N1D C14D C15D 112.1(5) . . ?
N1D C16D C17D 113.1(5) . . ?
C13D N1D C16D 119.8(5) . . ?
C13D N1D C14D 124.8(5) . . ?
C16D N1D C14D 115.4(4) . . ?
C4D O3D C8D 117.3(4) . . ?
C1D O1D C1DC 112.7(4) . . ?
C13D O2D Sr1 130.5(4) . . ?
O1P C1P C6P 122.5(5) . . ?
O1P C1P C2P 126.3(6) . . ?
C6P C1P C2P 111.1(5) . . ?
C3P C2P N1P 117.7(5) . . ?
C3P C2P C1P 123.9(7) . . ?
N1P C2P C1P 118.4(5) . . ?
C2P C3P C4P 120.0(6) . . ?
C3P C4P C5P 121.1(6) . . ?
C3P C4P N2P 120.7(6) . . ?
C5P C4P N2P 118.2(7) . . ?
C4P C5P C6P 117.9(6) . . ?
C5P C6P C1P 125.4(5) . . ?
C5P C6P N3P 115.1(6) . . ?
C1P C6P N3P 119.3(5) . . ?
O2P N1P O3P 121.0(6) . . ?
O2P N1P C2P 121.0(5) . . ?
O3P N1P C2P 118.0(5) . . ?
O5P N2P O4P 125.0(6) . . ?
O5P N2P C4P 118.6(6) . . ?
O4P N2P C4P 116.4(7) . . ?
O6P N3P O7P 125.0(6) . . ?
O6P N3P C6P 119.3(6) . . ?
O7P N3P C6P 115.7(6) . . ?
O1Q C1Q C2Q 120.0(5) . . ?
O1Q C1Q C6Q 129.1(5) . . ?
C2Q C1Q C6Q 110.9(5) . . ?
C3Q C2Q C1Q 126.7(5) . . ?
C3Q C2Q N1Q 119.1(4) . . ?
C1Q C2Q N1Q 114.3(4) . . ?
C2Q C3Q C4Q 117.3(5) . . ?
C5Q C4Q C3Q 121.3(5) . . ?
C5Q C4Q N2Q 119.7(5) . . ?
C3Q C4Q N2Q 118.9(5) . . ?
C4Q C5Q C6Q 119.9(5) . . ?
C5Q C6Q C1Q 123.8(5) . . ?
C5Q C6Q N3Q 117.7(5) . . ?
C1Q C6Q N3Q 118.5(5) . . ?
O3Q N1Q O2Q 125.6(5) . . ?
O3Q N1Q C2Q 117.2(6) . . ?
O2Q N1Q C2Q 117.3(5) . . ?
O5Q N2Q O4Q 123.6(5) . . ?
O5Q N2Q C4Q 118.3(5) . . ?
O4Q N2Q C4Q 118.2(5) . . ?
O6Q N3Q O7Q 121.9(5) . . ?
O6Q N3Q C6Q 117.4(5) . . ?
O7Q N3Q C6Q 120.4(5) . . ?
O1X C2X O2X 124.6(5) . . ?
O1X C2X C1X 122.8(6) . . ?
O2X C2X C1X 112.5(6) . . ?
C2X O1X Sr1 128.2(4) . . ?
O1Y C2Y O2Y 119.6(7) . . ?
O1Y C2Y C1Y 126.1(8) . . ?
O2Y C2Y C1Y 114.3(6) . . ?
O1Z C2Z O2Z 123.0(6) . . ?
O1Z C2Z C1Z 124.0(5) . . ?
O2Z C2Z C1Z 113.0(5) . . ?
C2Z O1Z Sr1 152.9(4) . . ?
O1V C2V O2V 121.2(9) . . ?
O1V C2V C1V 125.3(8) . . ?
O2V C2V C1V 113.6(7) . . ?
O1W C2W O2W 124.9(6) . . ?
O1W C2W C1W 122.6(6) . . ?
O2W C2W C1W 112.4(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O1Z 2.457(3) . ?
Sr1 O2B 2.559(3) . ?
Sr1 O2A 2.566(3) . ?
Sr1 O1X 2.569(4) . ?
Sr1 O2C 2.596(3) . ?
Sr1 O1A 2.691(3) . ?
Sr1 O1B 2.737(3) . ?
Sr1 O1C 2.754(3) . ?
Sr1 O2D 2.840(4) . ?
Sr1 C13A 3.370(5) . ?
Sr1 C13B 3.382(5) . ?
C4A O3A 1.371(6) . ?
C4A C5A 1.375(7) . ?
C4A C3A 1.384(7) . ?
C3A C2A 1.386(7) . ?
C2A C1A 1.384(6) . ?
C2A C7A 1.530(6) . ?
C1A O1A 1.395(6) . ?
C1A C6A 1.413(6) . ?
C6A C5A 1.379(7) . ?
C6A C7D 1.507(7) 2_666 ?
C7A C6B 1.518(6) . ?
C8A O3A 1.409(7) . ?
C12A O1A 1.433(5) . ?
C12A C13A 1.511(7) . ?
C13A O2A 1.237(6) . ?
C13A N1A 1.336(6) . ?
C14A C15A 1.480(8) . ?
C14A N1A 1.490(7) . ?
C16A N1A 1.465(6) . ?
C16A C17A 1.515(7) . ?
C4B O3B 1.360(6) . ?
C4B C3B 1.367(7) . ?
C4B C5B 1.396(7) . ?
C3B C2B 1.381(6) . ?
C2B C1B 1.404(7) . ?
C2B C7B 1.506(7) . ?
C1B C6B 1.395(7) . ?
C1B O1B 1.399(6) . ?
C6B C5B 1.392(7) . ?
C7B C6C 1.514(6) . ?
C8B O3B 1.412(6) . ?
C12B O1B 1.432(5) . ?
C12B C13B 1.501(6) . ?
C13B O2B 1.237(5) . ?
C13B N1B 1.347(6) . ?
C14B C15B 1.423(10) . ?
C14B N1B 1.529(7) . ?
C16B N1B 1.464(6) . ?
C16B C17B 1.473(8) . ?
C4C O3C 1.377(6) . ?
C4C C5C 1.376(6) . ?
C4C C3C 1.386(7) . ?
C3C C2C 1.380(6) . ?
C2C C1C 1.400(6) . ?
C2C C7C 1.510(7) . ?
C1C C6C 1.385(6) . ?
C1C O1C 1.396(5) . ?
C6C C5C 1.394(6) . ?
C7C C6D 1.504(6) . ?
C8C O3C 1.422(5) . ?
C12C O1C 1.434(5) . ?
C12C C13C 1.512(6) . ?
C13C O2C 1.242(5) . ?
C13C N1C 1.336(6) . ?
C14C N1C 1.475(6) . ?
C14C C15C 1.501(7) . ?
C16C N1C 1.456(6) . ?
C16C C17C 1.507(7) . ?
C4D O3D 1.360(5) . ?
C4D C5D 1.381(6) . ?
C4D C3D 1.383(6) . ?
C3D C2D 1.386(6) . ?
C2D C1D 1.393(6) . ?
C2D C7D 1.527(6) . ?
C1D O1D 1.395(5) . ?
C1D C6D 1.403(6) . ?
C6D C5D 1.376(6) . ?
C7D C6A 1.507(7) 2_666 ?
C8D O3D 1.429(5) . ?
C1DC O1D 1.416(6) . ?
C1DC C13D 1.520(7) . ?
C13D O2D 1.234(6) . ?
C13D N1D 1.339(6) . ?
C14D N1D 1.475(7) . ?
C14D C15D 1.503(8) . ?
C16D N1D 1.459(6) . ?
C16D C17D 1.515(7) . ?
C1P O1P 1.257(6) . ?
C1P C6P 1.415(7) . ?
C1P C2P 1.455(7) . ?
C2P C3P 1.361(7) . ?
C2P N1P 1.431(7) . ?
C3P C4P 1.365(7) . ?
C4P C5P 1.381(8) . ?
C4P N2P 1.467(7) . ?
C5P C6P 1.385(7) . ?
C6P N3P 1.474(7) . ?
N1P O2P 1.232(5) . ?
N1P O3P 1.244(5) . ?
N2P O5P 1.223(6) . ?
N2P O4P 1.233(6) . ?
N3P O6P 1.226(6) . ?
N3P O7P 1.229(6) . ?
C1Q O1Q 1.255(5) . ?
C1Q C2Q 1.442(7) . ?
C1Q C6Q 1.448(7) . ?
C2Q C3Q 1.349(7) . ?
C2Q N1Q 1.483(6) . ?
C3Q C4Q 1.402(7) . ?
C4Q C5Q 1.366(7) . ?
C4Q N2Q 1.454(6) . ?
C5Q C6Q 1.369(7) . ?
C6Q N3Q 1.459(6) . ?
N1Q O3Q 1.220(5) . ?
N1Q O2Q 1.226(5) . ?
N2Q O5Q 1.226(6) . ?
N2Q O4Q 1.232(5) . ?
N3Q O6Q 1.200(5) . ?
N3Q O7Q 1.206(5) . ?
C1X C2X 1.499(7) . ?
C2X O1X 1.218(6) . ?
C2X O2X 1.307(6) . ?
C1Y C2Y 1.460(9) . ?
C2Y O1Y 1.172(8) . ?
C2Y O2Y 1.319(7) . ?
C1Z C2Z 1.480(7) . ?
C2Z O1Z 1.210(6) . ?
C2Z O2Z 1.320(6) . ?
C1V C2V 1.498(10) . ?
C2V O1V 1.187(8) . ?
C2V O2V 1.312(8) . ?
C1W C2W 1.500(8) . ?
C2W O1W 1.216(7) . ?
C2W O2W 1.300(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2V H2V1 O1W 0.82 1.88 2.668(7) 160.1 .
O2W H2W1 O1P 0.82 1.85 2.658(5) 166.3 .
O2W H2W1 O2P 0.82 2.42 2.816(6) 110.9 .
O2X H2X1 O1Q 0.82 1.82 2.592(5) 156.4 .
O2X H2X1 O7Q 0.82 2.29 2.794(6) 119.8 .
O2Y H2Y1 O6Q 0.82 2.56 3.050(7) 119.9 .
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
O3A C4A C3A C2A -179.6(4) . . . . ?
C5A C4A C3A C2A 1.5(7) . . . . ?
C4A C3A C2A C1A -1.0(7) . . . . ?
C4A C3A C2A C7A 178.2(4) . . . . ?
C3A C2A C1A O1A -179.6(4) . . . . ?
C7A C2A C1A O1A 1.3(6) . . . . ?
C3A C2A C1A C6A 0.2(6) . . . . ?
C7A C2A C1A C6A -178.9(4) . . . . ?
C2A C1A C6A C5A 0.0(6) . . . . ?
O1A C1A C6A C5A 179.8(4) . . . . ?
C2A C1A C6A C7D 177.5(4) . . . 2_666 ?
O1A C1A C6A C7D -2.6(6) . . . 2_666 ?
O3A C4A C5A C6A 179.8(4) . . . . ?
C3A C4A C5A C6A -1.3(7) . . . . ?
C1A C6A C5A C4A 0.5(7) . . . . ?
C7D C6A C5A C4A -176.9(5) 2_666 . . . ?
C1A C2A C7A C6B 108.3(5) . . . . ?
C3A C2A C7A C6B -70.8(6) . . . . ?
O1A C12A C13A O2A 3.1(6) . . . . ?
O1A C12A C13A N1A -178.0(4) . . . . ?
O1A C12A C13A Sr1 20.8(3) . . . . ?
O1Z Sr1 C13A O2A 128.5(3) . . . . ?
O2B Sr1 C13A O2A -119.0(4) . . . . ?
O1X Sr1 C13A O2A -7.1(4) . . . . ?
O2C Sr1 C13A O2A -82.9(3) . . . . ?
O1A Sr1 C13A O2A 142.0(4) . . . . ?
O1B Sr1 C13A O2A -158.3(3) . . . . ?
O1C Sr1 C13A O2A -106.2(7) . . . . ?
O2D Sr1 C13A O2A 61.7(3) . . . . ?
C13B Sr1 C13A O2A -123.5(4) . . . . ?
O1Z Sr1 C13A N1A -167.4(9) . . . . ?
O2B Sr1 C13A N1A -54.9(9) . . . . ?
O2A Sr1 C13A N1A 64.1(10) . . . . ?
O1X Sr1 C13A N1A 57.0(9) . . . . ?
O2C Sr1 C13A N1A -18.8(10) . . . . ?
O1A Sr1 C13A N1A -153.9(10) . . . . ?
O1B Sr1 C13A N1A -94.2(9) . . . . ?
O1C Sr1 C13A N1A -42.1(15) . . . . ?
O2D Sr1 C13A N1A 125.8(9) . . . . ?
C13B Sr1 C13A N1A -59.5(9) . . . . ?
O1Z Sr1 C13A C12A -28.1(3) . . . . ?
O2B Sr1 C13A C12A 84.4(3) . . . . ?
O2A Sr1 C13A C12A -156.6(5) . . . . ?
O1X Sr1 C13A C12A -163.7(2) . . . . ?
O2C Sr1 C13A C12A 120.4(2) . . . . ?
O1A Sr1 C13A C12A -14.7(2) . . . . ?
O1B Sr1 C13A C12A 45.0(3) . . . . ?
O1C Sr1 C13A C12A 97.1(8) . . . . ?
O2D Sr1 C13A C12A -95.0(3) . . . . ?
C13B Sr1 C13A C12A 79.8(3) . . . . ?
O2A C13A N1A C16A -172.7(4) . . . . ?
C12A C13A N1A C16A 8.4(7) . . . . ?
Sr1 C13A N1A C16A 142.5(8) . . . . ?
O2A C13A N1A C14A 6.2(7) . . . . ?
C12A C13A N1A C14A -172.6(4) . . . . ?
Sr1 C13A N1A C14A -38.5(11) . . . . ?
C17A C16A N1A C13A 80.3(6) . . . . ?
C17A C16A N1A C14A -98.6(6) . . . . ?
C15A C14A N1A C13A -94.0(6) . . . . ?
C15A C14A N1A C16A 85.1(6) . . . . ?
C5A C4A O3A C8A -148.3(6) . . . . ?
C3A C4A O3A C8A 32.8(8) . . . . ?
C2A C1A O1A C12A 87.2(5) . . . . ?
C6A C1A O1A C12A -92.7(5) . . . . ?
C2A C1A O1A Sr1 -84.5(5) . . . . ?
C6A C1A O1A Sr1 95.6(4) . . . . ?
C13A C12A O1A C1A 157.4(4) . . . . ?
C13A C12A O1A Sr1 -29.3(4) . . . . ?
O1Z Sr1 O1A C1A -4.3(4) . . . . ?
O2B Sr1 O1A C1A 130.0(4) . . . . ?
O2A Sr1 O1A C1A -158.6(4) . . . . ?
O1X Sr1 O1A C1A -119.9(4) . . . . ?
O2C Sr1 O1A C1A 114.5(4) . . . . ?
O1B Sr1 O1A C1A 68.8(4) . . . . ?
O1C Sr1 O1A C1A 23.0(4) . . . . ?
O2D Sr1 O1A C1A -75.1(4) . . . . ?
C13A Sr1 O1A C1A -171.5(4) . . . . ?
C13B Sr1 O1A C1A 113.9(4) . . . . ?
O1Z Sr1 O1A C12A -175.8(3) . . . . ?
O2B Sr1 O1A C12A -41.5(3) . . . . ?
O2A Sr1 O1A C12A 30.0(3) . . . . ?
O1X Sr1 O1A C12A 68.6(3) . . . . ?
O2C Sr1 O1A C12A -56.9(3) . . . . ?
O1B Sr1 O1A C12A -102.6(3) . . . . ?
O1C Sr1 O1A C12A -148.4(3) . . . . ?
O2D Sr1 O1A C12A 113.5(3) . . . . ?
C13A Sr1 O1A C12A 17.1(3) . . . . ?
C13B Sr1 O1A C12A -57.5(3) . . . . ?
N1A C13A O2A Sr1 -151.3(4) . . . . ?
C12A C13A O2A Sr1 27.5(5) . . . . ?
O1Z Sr1 O2A C13A -60.5(4) . . . . ?
O2B Sr1 O2A C13A 52.2(3) . . . . ?
O1X Sr1 O2A C13A 173.2(4) . . . . ?
O2C Sr1 O2A C13A 104.2(3) . . . . ?
O1A Sr1 O2A C13A -30.1(3) . . . . ?
O1B Sr1 O2A C13A 24.2(4) . . . . ?
O1C Sr1 O2A C13A 146.5(3) . . . . ?
O2D Sr1 O2A C13A -116.9(4) . . . . ?
C13B Sr1 O2A C13A 53.2(3) . . . . ?
O3B C4B C3B C2B 176.2(4) . . . . ?
C5B C4B C3B C2B -2.9(7) . . . . ?
C4B C3B C2B C1B -0.4(6) . . . . ?
C4B C3B C2B C7B 177.9(4) . . . . ?
C3B C2B C1B C6B 4.5(6) . . . . ?
C7B C2B C1B C6B -173.8(4) . . . . ?
C3B C2B C1B O1B -173.8(4) . . . . ?
C7B C2B C1B O1B 8.0(6) . . . . ?
O1B C1B C6B C5B 172.9(4) . . . . ?
C2B C1B C6B C5B -5.3(6) . . . . ?
O1B C1B C6B C7A -8.9(6) . . . . ?
C2B C1B C6B C7A 172.9(4) . . . . ?
C2A C7A C6B C1B -100.2(5) . . . . ?
C2A C7A C6B C5B 78.0(6) . . . . ?
C1B C6B C5B C4B 2.0(6) . . . . ?
C7A C6B C5B C4B -176.2(4) . . . . ?
O3B C4B C5B C6B -177.0(4) . . . . ?
C3B C4B C5B C6B 2.0(7) . . . . ?
C3B C2B C7B C6C -83.4(5) . . . . ?
C1B C2B C7B C6C 94.9(5) . . . . ?
O1B C12B C13B O2B 0.1(7) . . . . ?
O1B C12B C13B N1B 178.7(4) . . . . ?
O1B C12B C13B Sr1 19.9(4) . . . . ?
O1Z Sr1 C13B O2B 122.7(4) . . . . ?
O2A Sr1 C13B O2B -3.1(4) . . . . ?
O1X Sr1 C13B O2B -86.5(4) . . . . ?
O2C Sr1 C13B O2B -121.9(4) . . . . ?
O1A Sr1 C13B O2B 57.7(4) . . . . ?
O1B Sr1 C13B O2B 139.0(5) . . . . ?
O1C Sr1 C13B O2B -164.7(4) . . . . ?
O2D Sr1 C13B O2B 28.7(7) . . . . ?
C13A Sr1 C13B O2B 12.2(4) . . . . ?
O1Z Sr1 C13B N1B -171.4(6) . . . . ?
O2B Sr1 C13B N1B 65.9(6) . . . . ?
O2A Sr1 C13B N1B 62.8(6) . . . . ?
O1X Sr1 C13B N1B -20.6(7) . . . . ?
O2C Sr1 C13B N1B -56.0(6) . . . . ?
O1A Sr1 C13B N1B 123.6(6) . . . . ?
O1B Sr1 C13B N1B -155.1(7) . . . . ?
O1C Sr1 C13B N1B -98.8(6) . . . . ?
O2D Sr1 C13B N1B 94.6(7) . . . . ?
C13A Sr1 C13B N1B 78.1(6) . . . . ?
O1Z Sr1 C13B C12B -30.2(3) . . . . ?
O2B Sr1 C13B C12B -152.9(6) . . . . ?
O2A Sr1 C13B C12B -156.1(3) . . . . ?
O1X Sr1 C13B C12B 120.5(3) . . . . ?
O2C Sr1 C13B C12B 85.2(3) . . . . ?
O1A Sr1 C13B C12B -95.3(3) . . . . ?
O1B Sr1 C13B C12B -14.0(2) . . . . ?
O1C Sr1 C13B C12B 42.4(3) . . . . ?
O2D Sr1 C13B C12B -124.3(4) . . . . ?
C13A Sr1 C13B C12B -140.7(3) . . . . ?
O2B C13B N1B C16B -174.3(5) . . . . ?
C12B C13B N1B C16B 7.1(8) . . . . ?
Sr1 C13B N1B C16B 142.2(5) . . . . ?
O2B C13B N1B C14B 8.1(8) . . . . ?
C12B C13B N1B C14B -170.5(5) . . . . ?
Sr1 C13B N1B C14B -35.4(9) . . . . ?
C17B C16B N1B C13B 93.0(7) . . . . ?
C17B C16B N1B C14B -89.5(7) . . . . ?
C15B C14B N1B C13B -87.5(7) . . . . ?
C15B C14B N1B C16B 94.9(7) . . . . ?
C3B C4B O3B C8B 177.6(5) . . . . ?
C5B C4B O3B C8B -3.4(7) . . . . ?
C6B C1B O1B C12B -87.0(5) . . . . ?
C2B C1B O1B C12B 91.3(5) . . . . ?
C6B C1B O1B Sr1 88.9(5) . . . . ?
C2B C1B O1B Sr1 -92.8(4) . . . . ?
C13B C12B O1B C1B 149.0(4) . . . . ?
C13B C12B O1B Sr1 -27.7(5) . . . . ?
O1Z Sr1 O1B C1B 4.6(4) . . . . ?
O2B Sr1 O1B C1B -145.8(4) . . . . ?
O2A Sr1 O1B C1B -116.0(4) . . . . ?
O1X Sr1 O1B C1B 119.0(4) . . . . ?
O2C Sr1 O1B C1B 140.7(4) . . . . ?
O1A Sr1 O1B C1B -69.8(4) . . . . ?
O1C Sr1 O1B C1B 80.1(4) . . . . ?
O2D Sr1 O1B C1B -7.0(4) . . . . ?
C13A Sr1 O1B C1B -108.4(4) . . . . ?
C13B Sr1 O1B C1B -159.6(4) . . . . ?
O1Z Sr1 O1B C12B -179.6(3) . . . . ?
O2B Sr1 O1B C12B 29.9(3) . . . . ?
O2A Sr1 O1B C12B 59.8(3) . . . . ?
O1X Sr1 O1B C12B -65.2(3) . . . . ?
O2C Sr1 O1B C12B -43.6(3) . . . . ?
O1A Sr1 O1B C12B 106.0(3) . . . . ?
O1C Sr1 O1B C12B -104.1(3) . . . . ?
O2D Sr1 O1B C12B 168.8(3) . . . . ?
C13A Sr1 O1B C12B 67.3(3) . . . . ?
C13B Sr1 O1B C12B 16.2(3) . . . . ?
N1B C13B O2B Sr1 -146.8(4) . . . . ?
C12B C13B O2B Sr1 31.8(7) . . . . ?
O1Z Sr1 O2B C13B -65.6(4) . . . . ?
O2A Sr1 O2B C13B 176.6(4) . . . . ?
O1X Sr1 O2B C13B 103.1(4) . . . . ?
O2C Sr1 O2B C13B 50.2(4) . . . . ?
O1A Sr1 O2B C13B -118.5(4) . . . . ?
O1B Sr1 O2B C13B -32.4(4) . . . . ?
O1C Sr1 O2B C13B 16.8(4) . . . . ?
O2D Sr1 O2B C13B -164.6(4) . . . . ?
C13A Sr1 O2B C13B -165.8(5) . . . . ?
O3C C4C C3C C2C 178.0(4) . . . . ?
C5C C4C C3C C2C -1.2(7) . . . . ?
C4C C3C C2C C1C 1.7(7) . . . . ?
C4C C3C C2C C7C -177.6(4) . . . . ?
C3C C2C C1C C6C -1.5(7) . . . . ?
C7C C2C C1C C6C 177.8(4) . . . . ?
C3C C2C C1C O1C 175.5(4) . . . . ?
C7C C2C C1C O1C -5.2(6) . . . . ?
O1C C1C C6C C5C -176.2(4) . . . . ?
C2C C1C C6C C5C 0.7(7) . . . . ?
O1C C1C C6C C7B 2.5(7) . . . . ?
C2C C1C C6C C7B 179.5(4) . . . . ?
C2B C7B C6C C1C -109.9(5) . . . . ?
C2B C7B C6C C5C 68.9(6) . . . . ?
O3C C4C C5C C6C -178.9(4) . . . . ?
C3C C4C C5C C6C 0.4(7) . . . . ?
C1C C6C C5C C4C -0.2(7) . . . . ?
C7B C6C C5C C4C -179.0(4) . . . . ?
C3C C2C C7C C6D -7.4(7) . . . . ?
C1C C2C C7C C6D 173.3(4) . . . . ?
O1C C12C C13C O2C 5.0(6) . . . . ?
O1C C12C C13C N1C -174.1(4) . . . . ?
O2C C13C N1C C16C -0.4(8) . . . . ?
C12C C13C N1C C16C 178.6(4) . . . . ?
O2C C13C N1C C14C 178.3(5) . . . . ?
C12C C13C N1C C14C -2.7(7) . . . . ?
C17C C16C N1C C13C -94.1(6) . . . . ?
C17C C16C N1C C14C 87.1(6) . . . . ?
C15C C14C N1C C13C -106.0(6) . . . . ?
C15C C14C N1C C16C 72.8(6) . . . . ?
C5C C4C O3C C8C 179.8(4) . . . . ?
C3C C4C O3C C8C 0.6(7) . . . . ?
C6C C1C O1C C12C -92.0(5) . . . . ?
C2C C1C O1C C12C 90.9(5) . . . . ?
C6C C1C O1C Sr1 90.5(4) . . . . ?
C2C C1C O1C Sr1 -86.5(5) . . . . ?
C13C C12C O1C C1C 158.0(4) . . . . ?
C13C C12C O1C Sr1 -24.3(5) . . . . ?
O1Z Sr1 O1C C1C -4.7(3) . . . . ?
O2B Sr1 O1C C1C -121.8(3) . . . . ?
O2A Sr1 O1C C1C 152.3(4) . . . . ?
O1X Sr1 O1C C1C 124.9(4) . . . . ?
O2C Sr1 O1C C1C -158.9(4) . . . . ?
O1A Sr1 O1C C1C -32.1(4) . . . . ?
O1B Sr1 O1C C1C -79.1(3) . . . . ?
O2D Sr1 O1C C1C 59.0(4) . . . . ?
C13A Sr1 O1C C1C -133.3(8) . . . . ?
C13B Sr1 O1C C1C -116.6(3) . . . . ?
O1Z Sr1 O1C C12C 178.0(3) . . . . ?
O2B Sr1 O1C C12C 60.9(3) . . . . ?
O2A Sr1 O1C C12C -25.0(5) . . . . ?
O1X Sr1 O1C C12C -52.5(3) . . . . ?
O2C Sr1 O1C C12C 23.8(3) . . . . ?
O1A Sr1 O1C C12C 150.6(3) . . . . ?
O1B Sr1 O1C C12C 103.5(3) . . . . ?
O2D Sr1 O1C C12C -118.3(3) . . . . ?
C13A Sr1 O1C C12C 49.4(9) . . . . ?
C13B Sr1 O1C C12C 66.0(3) . . . . ?
N1C C13C O2C Sr1 -161.5(3) . . . . ?
C12C C13C O2C Sr1 19.5(7) . . . . ?
O1Z Sr1 O2C C13C -52.2(4) . . . . ?
O2B Sr1 O2C C13C -166.4(4) . . . . ?
O2A Sr1 O2C C13C 142.7(4) . . . . ?
O1X Sr1 O2C C13C 62.4(4) . . . . ?
O1A Sr1 O2C C13C -150.5(4) . . . . ?
O1B Sr1 O2C C13C -103.4(4) . . . . ?
O1C Sr1 O2C C13C -22.8(4) . . . . ?
O2D Sr1 O2C C13C 44.2(5) . . . . ?
C13A Sr1 O2C C13C 162.0(4) . . . . ?
C13B Sr1 O2C C13C -149.8(5) . . . . ?
O3D C4D C3D C2D -180.0(5) . . . . ?
C5D C4D C3D C2D 1.1(8) . . . . ?
C4D C3D C2D C1D -0.2(8) . . . . ?
C4D C3D C2D C7D 175.4(5) . . . . ?
C3D C2D C1D O1D 177.0(5) . . . . ?
C7D C2D C1D O1D 1.5(8) . . . . ?
C3D C2D C1D C6D -0.9(8) . . . . ?
C7D C2D C1D C6D -176.4(5) . . . . ?
C2D C1D C6D C5D 1.1(8) . . . . ?
O1D C1D C6D C5D -176.9(5) . . . . ?
C2D C1D C6D C7C 179.1(5) . . . . ?
O1D C1D C6D C7C 1.2(7) . . . . ?
C2C C7C C6D C5D 72.6(7) . . . . ?
C2C C7C C6D C1D -105.4(6) . . . . ?
C1D C6D C5D C4D -0.1(8) . . . . ?
C7C C6D C5D C4D -178.2(5) . . . . ?
O3D C4D C5D C6D -180.0(5) . . . . ?
C3D C4D C5D C6D -1.0(8) . . . . ?
C3D C2D C7D C6A 68.3(6) . . . 2_666 ?
C1D C2D C7D C6A -116.3(5) . . . 2_666 ?
O1D C1DC C13D O2D -18.7(7) . . . . ?
O1D C1DC C13D N1D 161.2(4) . . . . ?
O2D C13D N1D C16D 5.9(8) . . . . ?
C1DC C13D N1D C16D -174.0(5) . . . . ?
O2D C13D N1D C14D -171.3(5) . . . . ?
C1DC C13D N1D C14D 8.8(7) . . . . ?
C17D C16D N1D C13D 116.3(6) . . . . ?
C17D C16D N1D C14D -66.3(7) . . . . ?
C15D C14D N1D C13D 113.4(6) . . . . ?
C15D C14D N1D C16D -63.9(6) . . . . ?
C5D C4D O3D C8D -170.7(5) . . . . ?
C3D C4D O3D C8D 10.4(8) . . . . ?
C2D C1D O1D C1DC 84.5(6) . . . . ?
C6D C1D O1D C1DC -97.6(5) . . . . ?
C13D C1DC O1D C1D 163.4(4) . . . . ?
N1D C13D O2D Sr1 79.0(6) . . . . ?
C1DC C13D O2D Sr1 -101.1(5) . . . . ?
O1Z Sr1 O2D C13D 148.4(4) . . . . ?
O2B Sr1 O2D C13D -95.2(4) . . . . ?
O2A Sr1 O2D C13D -77.9(4) . . . . ?
O1X Sr1 O2D C13D 12.9(4) . . . . ?
O2C Sr1 O2D C13D 31.2(5) . . . . ?
O1A Sr1 O2D C13D -138.8(4) . . . . ?
O1B Sr1 O2D C13D 160.1(4) . . . . ?
O1C Sr1 O2D C13D 83.5(4) . . . . ?
C13A Sr1 O2D C13D -94.3(4) . . . . ?
C13B Sr1 O2D C13D -110.0(5) . . . . ?
O1P C1P C2P C3P -175.7(5) . . . . ?
C6P C1P C2P C3P 5.9(7) . . . . ?
O1P C1P C2P N1P 3.9(7) . . . . ?
C6P C1P C2P N1P -174.5(4) . . . . ?
N1P C2P C3P C4P -179.0(4) . . . . ?
C1P C2P C3P C4P 0.6(8) . . . . ?
C2P C3P C4P C5P -4.5(8) . . . . ?
C2P C3P C4P N2P 175.7(5) . . . . ?
C3P C4P C5P C6P 1.2(8) . . . . ?
N2P C4P C5P C6P -179.0(5) . . . . ?
C4P C5P C6P C1P 6.5(8) . . . . ?
C4P C5P C6P N3P -177.4(5) . . . . ?
O1P C1P C6P C5P 172.0(5) . . . . ?
C2P C1P C6P C5P -9.5(7) . . . . ?
O1P C1P C6P N3P -3.9(8) . . . . ?
C2P C1P C6P N3P 174.5(5) . . . . ?
C3P C2P N1P O2P 152.5(5) . . . . ?
C1P C2P N1P O2P -27.2(6) . . . . ?
C3P C2P N1P O3P -27.2(6) . . . . ?
C1P C2P N1P O3P 153.1(4) . . . . ?
C3P C4P N2P O5P 168.9(6) . . . . ?
C5P C4P N2P O5P -10.9(8) . . . . ?
C3P C4P N2P O4P -11.1(8) . . . . ?
C5P C4P N2P O4P 169.1(5) . . . . ?
C5P C6P N3P O6P -42.9(8) . . . . ?
C1P C6P N3P O6P 133.4(6) . . . . ?
C5P C6P N3P O7P 135.3(5) . . . . ?
C1P C6P N3P O7P -48.3(7) . . . . ?
O1Q C1Q C2Q C3Q -179.6(6) . . . . ?
C6Q C1Q C2Q C3Q 1.9(8) . . . . ?
O1Q C1Q C2Q N1Q 0.3(8) . . . . ?
C6Q C1Q C2Q N1Q -178.2(5) . . . . ?
C1Q C2Q C3Q C4Q 0.6(9) . . . . ?
N1Q C2Q C3Q C4Q -179.3(5) . . . . ?
C2Q C3Q C4Q C5Q -2.4(9) . . . . ?
C2Q C3Q C4Q N2Q 176.5(5) . . . . ?
C3Q C4Q C5Q C6Q 1.5(9) . . . . ?
N2Q C4Q C5Q C6Q -177.4(5) . . . . ?
C4Q C5Q C6Q C1Q 1.4(9) . . . . ?
C4Q C5Q C6Q N3Q -179.6(5) . . . . ?
O1Q C1Q C6Q C5Q 178.8(6) . . . . ?
C2Q C1Q C6Q C5Q -2.9(8) . . . . ?
O1Q C1Q C6Q N3Q -0.2(9) . . . . ?
C2Q C1Q C6Q N3Q 178.1(5) . . . . ?
C3Q C2Q N1Q O3Q -75.0(7) . . . . ?
C1Q C2Q N1Q O3Q 105.1(5) . . . . ?
C3Q C2Q N1Q O2Q 105.0(6) . . . . ?
C1Q C2Q N1Q O2Q -75.0(6) . . . . ?
C5Q C4Q N2Q O5Q 2.7(8) . . . . ?
C3Q C4Q N2Q O5Q -176.2(5) . . . . ?
C5Q C4Q N2Q O4Q -177.4(5) . . . . ?
C3Q C4Q N2Q O4Q 3.6(8) . . . . ?
C5Q C6Q N3Q O6Q -0.7(8) . . . . ?
C1Q C6Q N3Q O6Q 178.4(6) . . . . ?
C5Q C6Q N3Q O7Q -175.6(6) . . . . ?
C1Q C6Q N3Q O7Q 3.5(8) . . . . ?
O2X C2X O1X Sr1 -140.9(4) . . . . ?
C1X C2X O1X Sr1 38.6(7) . . . . ?
O1Z Sr1 O1X C2X 168.6(4) . . . . ?
O2B Sr1 O1X C2X -0.2(4) . . . . ?
O2A Sr1 O1X C2X -60.9(4) . . . . ?
O2C Sr1 O1X C2X 50.7(4) . . . . ?
O1A Sr1 O1X C2X -93.7(4) . . . . ?
O1B Sr1 O1X C2X 72.5(5) . . . . ?
O1C Sr1 O1X C2X 110.7(4) . . . . ?
O2D Sr1 O1X C2X -141.9(4) . . . . ?
C13A Sr1 O1X C2X -58.7(4) . . . . ?
C13B Sr1 O1X C2X 20.0(4) . . . . ?
O2Z C2Z O1Z Sr1 -15.2(10) . . . . ?
C1Z C2Z O1Z Sr1 165.0(5) . . . . ?
O2B Sr1 O1Z C2Z -138.3(7) . . . . ?
O2A Sr1 O1Z C2Z -57.5(8) . . . . ?
O1X Sr1 O1Z C2Z 53.5(7) . . . . ?
O2C Sr1 O1Z C2Z 139.8(7) . . . . ?
O1A Sr1 O1Z C2Z -85.2(7) . . . . ?
O1B Sr1 O1Z C2Z -168.1(7) . . . . ?
O1C Sr1 O1Z C2Z 113.8(7) . . . . ?
O2D Sr1 O1Z C2Z 3.8(7) . . . . ?
C13A Sr1 O1Z C2Z -75.2(7) . . . . ?
C13B Sr1 O1Z C2Z -156.2(7) . . . . ?
