#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:54:32 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265915 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561223.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_1561223
loop_
_publ_author_name
'Chapple, Peter M.'
'Cartron, Julien'
'Hamdoun, Ghanem'
'Kahlal, Samia'
'Cordier, Marie'
'Oulyadi, Hassan'
'Carpentier, Jean-François'
'Saillard, Jean-Yves'
'Sarazin, Yann'
_publ_section_title
;
 Metal--metal bonded alkaline-earth distannyls
;
_journal_issue                   20
_journal_name_full               'Chemical Science'
_journal_page_first              7098
_journal_page_last               7114
_journal_paper_doi               10.1039/D1SC00436K
_journal_volume                  12
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H62 Ca O4 Sn2'
_chemical_formula_sum            'C52 H62 Ca O4 Sn2'
_chemical_formula_weight         1028.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-12-18 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.715(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2273(12)
_cell_length_b                   15.8447(9)
_cell_length_c                   18.9351(14)
_cell_measurement_reflns_used    9465
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.4851
_cell_measurement_theta_min      2.2061
_cell_measurement_wavelength     0.710730
_cell_volume                     4812.3(6)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0001501
_diffrn_orient_matrix_UB_12      0.0048739
_diffrn_orient_matrix_UB_13      -0.0526345
_diffrn_orient_matrix_UB_21      0.0563801
_diffrn_orient_matrix_UB_22      0.0268471
_diffrn_orient_matrix_UB_23      0.0091768
_diffrn_orient_matrix_UB_31      0.0266103
_diffrn_orient_matrix_UB_32      -0.0569094
_diffrn_orient_matrix_UB_33      -0.0001786
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19534
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.206
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.660
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       prism
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.670
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0336
_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)+(0.0189P)²+19.6615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4404
_reflns_number_total             5485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1sc00436k3.cif
_cod_data_source_block           PC0505
_cod_depositor_comments
'Adding full bibliography for 1561223--1561228.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1561223
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.29506(2) 0.32834(2) 0.22061(2) 0.02110(7) Uani 1 1 d . . . . .
C1 C 0.2164(2) 0.40656(19) 0.14132(17) 0.0254(7) Uani 1 1 d . . . . .
C2 C 0.2416(2) 0.4878(2) 0.12513(18) 0.0331(8) Uani 1 1 d . . . . .
H2 H 0.292003 0.510143 0.150249 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1938(3) 0.5366(2) 0.0725(2) 0.0475(11) Uani 1 1 d . . . . .
H3 H 0.211610 0.591896 0.062616 0.057 Uiso 1 1 calc R U . . .
C4 C 0.1209(3) 0.5048(3) 0.0348(2) 0.0547(12) Uani 1 1 d . . . . .
H4 H 0.089101 0.537527 -0.001530 0.066 Uiso 1 1 calc R U . . .
C5 C 0.0948(2) 0.4253(3) 0.0503(2) 0.0512(11) Uani 1 1 d . . . . .
H5 H 0.044414 0.403161 0.024943 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1419(2) 0.3773(2) 0.1030(2) 0.0370(8) Uani 1 1 d . . . . .
H6 H 0.122646 0.322643 0.113287 0.044 Uiso 1 1 calc R U . . .
C7 C 0.26660(18) 0.20473(18) 0.16944(16) 0.0213(6) Uani 1 1 d . . . . .
C8 C 0.2614(2) 0.1927(2) 0.09582(17) 0.0291(7) Uani 1 1 d . . . . .
H8 H 0.261899 0.240753 0.065844 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2554(2) 0.1127(2) 0.06479(19) 0.0327(8) Uani 1 1 d . . . . .
H9 H 0.252536 0.106643 0.014567 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2535(2) 0.0420(2) 0.1075(2) 0.0346(8) Uani 1 1 d . . . . .
H10 H 0.250236 -0.012806 0.087052 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2565(3) 0.0522(2) 0.1803(2) 0.0376(8) Uani 1 1 d . . . . .
H11 H 0.253935 0.004061 0.209784 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2632(2) 0.1322(2) 0.21080(18) 0.0308(7) Uani 1 1 d . . . . .
H12 H 0.265618 0.137630 0.261033 0.037 Uiso 1 1 calc R U . . .
C13 C 0.21009(19) 0.31693(19) 0.30020(16) 0.0238(6) Uani 1 1 d . . . . .
C14 C 0.1332(2) 0.3575(2) 0.29304(19) 0.0299(7) Uani 1 1 d . . . . .
H14 H 0.116557 0.391913 0.252256 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0798(3) 0.3494(2) 0.3437(2) 0.0421(9) Uani 1 1 d . . . . .
H15 H 0.027599 0.377730 0.337172 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1030(3) 0.3000(3) 0.4037(2) 0.0505(11) Uani 1 1 d . . . . .
H16 H 0.067131 0.294599 0.438699 0.061 Uiso 1 1 calc R U . . .
C17 C 0.1784(3) 0.2587(3) 0.4120(2) 0.0549(12) Uani 1 1 d . . . . .
H17 H 0.194589 0.224219 0.452848 0.066 Uiso 1 1 calc R U . . .
C18 C 0.2311(2) 0.2672(2) 0.36099(19) 0.0386(9) Uani 1 1 d . . . . .
H18 H 0.282994 0.238294 0.367757 0.046 Uiso 1 1 calc R U . . .
Ca1 Ca 0.500000 0.35584(5) 0.250000 0.02508(19) Uani 1 2 d S T P . .
O1 O 0.500000 0.2081(2) 0.250000 0.0473(10) Uani 1 2 d S T P . .
O2 O 0.500000 0.5048(2) 0.250000 0.0494(10) Uani 1 2 d S T P . .
O3 O 0.50081(16) 0.36334(18) 0.12447(14) 0.0430(6) Uani 1 1 d . . . . .
C19 C 0.4943(4) 0.1552(3) 0.3109(3) 0.0731(16) Uani 1 1 d . . . . .
H19A H 0.442299 0.167462 0.330348 0.088 Uiso 1 1 calc R U . . .
H19B H 0.542230 0.165814 0.348916 0.088 Uiso 1 1 calc R U . . .
C20 C 0.4948(4) 0.0670(3) 0.2872(3) 0.094(2) Uani 1 1 d . . . . .
H20A H 0.541084 0.035867 0.315885 0.112 Uiso 1 1 calc R U . . .
H20B H 0.441659 0.039158 0.293132 0.112 Uiso 1 1 calc R U . . .
C21 C 0.5320(4) 0.5578(3) 0.1991(4) 0.092(2) Uani 1 1 d . . . . .
H21A H 0.494680 0.556456 0.152653 0.111 Uiso 1 1 calc R U . . .
H21B H 0.588147 0.538706 0.191798 0.111 Uiso 1 1 calc R U . . .
C22 C 0.5359(4) 0.6453(3) 0.2301(5) 0.114(3) Uani 1 1 d . . . . .
H22A H 0.589035 0.654904 0.262405 0.136 Uiso 1 1 calc R U . . .
H22B H 0.529419 0.688752 0.192084 0.136 Uiso 1 1 calc R U . . .
C23 C 0.5712(3) 0.3736(6) 0.0886(3) 0.116(3) Uani 1 1 d . . . . .
H23A H 0.601806 0.425218 0.106703 0.139 Uiso 1 1 calc R U . . .
H23B H 0.609216 0.324961 0.099946 0.139 Uiso 1 1 calc R U . . .
C24 C 0.5504(3) 0.3796(6) 0.0171(3) 0.110(3) Uani 1 1 d . . . . .
H24A H 0.586750 0.342968 -0.007272 0.133 Uiso 1 1 calc R U . . .
H24B H 0.556272 0.438546 0.001216 0.133 Uiso 1 1 calc R U . . .
C25 C 0.4601(3) 0.3511(5) 0.0001(3) 0.090(2) Uani 1 1 d . . . . .
H25A H 0.428146 0.388095 -0.036263 0.108 Uiso 1 1 calc R U . . .
H25B H 0.456509 0.292196 -0.017553 0.108 Uiso 1 1 calc R U . . .
C26 C 0.4285(3) 0.3579(4) 0.0693(2) 0.0589(13) Uani 1 1 d . . . . .
H26A H 0.393288 0.408847 0.069966 0.071 Uiso 1 1 calc R U . . .
H26B H 0.394580 0.307727 0.077111 0.071 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'
Sn Sn -0.6537 1.4246 '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
C13 Sn1 C1 98.90(12) . . ?
C13 Sn1 C7 96.71(11) . . ?
C1 Sn1 C7 98.02(11) . . ?
C13 Sn1 Ca1 127.79(8) . . ?
C1 Sn1 Ca1 120.27(9) . . ?
C7 Sn1 Ca1 109.18(8) . . ?
C6 C1 C2 116.9(3) . . ?
C6 C1 Sn1 122.4(2) . . ?
C2 C1 Sn1 120.6(2) . . ?
C1 C2 C3 121.0(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 122.1(4) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C12 C7 C8 116.5(3) . . ?
C12 C7 Sn1 120.6(2) . . ?
C8 C7 Sn1 122.5(2) . . ?
C9 C8 C7 122.3(3) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C14 C13 C18 116.4(3) . . ?
C14 C13 Sn1 122.8(2) . . ?
C18 C13 Sn1 120.8(2) . . ?
C13 C14 C15 122.1(3) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 122.0(3) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
O1 Ca1 O2 180.0 . . ?
O1 Ca1 O3 92.86(7) . . ?
O2 Ca1 O3 87.14(7) . . ?
O1 Ca1 O3 92.86(7) . 2_655 ?
O2 Ca1 O3 87.14(7) . 2_655 ?
O3 Ca1 O3 174.28(14) . 2_655 ?
O1 Ca1 Sn1 82.453(15) . 2_655 ?
O2 Ca1 Sn1 97.547(15) . 2_655 ?
O3 Ca1 Sn1 90.97(6) . 2_655 ?
O3 Ca1 Sn1 89.78(6) 2_655 2_655 ?
O1 Ca1 Sn1 82.453(15) . . ?
O2 Ca1 Sn1 97.547(15) . . ?
O3 Ca1 Sn1 89.78(6) . . ?
O3 Ca1 Sn1 90.97(6) 2_655 . ?
Sn1 Ca1 Sn1 164.91(3) 2_655 . ?
C19 O1 C19 108.8(5) 2_655 . ?
C19 O1 Ca1 125.6(2) 2_655 . ?
C19 O1 Ca1 125.6(2) . . ?
C21 O2 C21 108.3(5) 2_655 . ?
C21 O2 Ca1 125.9(3) 2_655 . ?
C21 O2 Ca1 125.9(3) . . ?
C23 O3 C26 106.5(3) . . ?
C23 O3 Ca1 127.4(2) . . ?
C26 O3 Ca1 126.1(2) . . ?
O1 C19 C20 107.7(5) . . ?
O1 C19 H19A 110.2 . . ?
C20 C19 H19A 110.2 . . ?
O1 C19 H19B 110.2 . . ?
C20 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C20 C20 C19 107.8(3) 2_655 . ?
C20 C20 H20A 110.1 2_655 . ?
C19 C20 H20A 110.1 . . ?
C20 C20 H20B 110.1 2_655 . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.5 . . ?
O2 C21 C22 106.1(5) . . ?
O2 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
O2 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C22 C22 C21 102.0(4) 2_655 . ?
C22 C22 H22A 111.4 2_655 . ?
C21 C22 H22A 111.4 . . ?
C22 C22 H22B 111.4 2_655 . ?
C21 C22 H22B 111.4 . . ?
H22A C22 H22B 109.2 . . ?
C24 C23 O3 112.9(4) . . ?
C24 C23 H23A 109.0 . . ?
O3 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
O3 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 106.1(5) . . ?
C23 C24 H24A 110.5 . . ?
C25 C24 H24A 110.5 . . ?
C23 C24 H24B 110.5 . . ?
C25 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
C26 C25 C24 104.1(4) . . ?
C26 C25 H25A 110.9 . . ?
C24 C25 H25A 110.9 . . ?
C26 C25 H25B 110.9 . . ?
C24 C25 H25B 110.9 . . ?
H25A C25 H25B 109.0 . . ?
O3 C26 C25 106.8(4) . . ?
O3 C26 H26A 110.4 . . ?
C25 C26 H26A 110.4 . . ?
O3 C26 H26B 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
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
Sn1 C13 2.199(3) . ?
Sn1 C1 2.200(3) . ?
Sn1 C7 2.203(3) . ?
Sn1 Ca1 3.3164(3) . ?
C1 C6 1.392(5) . ?
C1 C2 1.398(4) . ?
C2 C3 1.400(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.396(4) . ?
C7 C8 1.397(4) . ?
C8 C9 1.396(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 C18 1.394(5) . ?
C14 C15 1.393(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
Ca1 O1 2.341(4) . ?
Ca1 O2 2.360(3) . ?
Ca1 O3 2.382(3) . ?
Ca1 O3 2.382(3) 2_655 ?
O1 C19 1.440(5) 2_655 ?
O1 C19 1.440(5) . ?
O2 C21 1.433(6) 2_655 ?
O2 C21 1.433(6) . ?
O3 C23 1.424(6) . ?
O3 C26 1.451(4) . ?
C19 C20 1.468(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C20 1.443(13) 2_655 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.503(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C22 1.481(13) 2_655 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.349(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.520(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.482(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.3(5) . . . . ?
Sn1 C1 C2 C3 177.1(3) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C3 C4 C5 C6 -0.6(7) . . . . ?
C4 C5 C6 C1 -0.5(7) . . . . ?
C2 C1 C6 C5 0.9(6) . . . . ?
Sn1 C1 C6 C5 -176.4(3) . . . . ?
C12 C7 C8 C9 -1.7(5) . . . . ?
Sn1 C7 C8 C9 170.5(3) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C9 C10 C11 C12 -1.5(6) . . . . ?
C10 C11 C12 C7 0.5(6) . . . . ?
C8 C7 C12 C11 1.1(5) . . . . ?
Sn1 C7 C12 C11 -171.3(3) . . . . ?
C18 C13 C14 C15 0.1(5) . . . . ?
Sn1 C13 C14 C15 179.7(3) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C14 C15 C16 C17 -0.6(7) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C16 C17 C18 C13 -0.1(7) . . . . ?
C14 C13 C18 C17 -0.2(6) . . . . ?
Sn1 C13 C18 C17 -179.8(3) . . . . ?
C19 O1 C19 C20 -1.1(3) 2_655 . . . ?
Ca1 O1 C19 C20 178.9(3) . . . . ?
O1 C19 C20 C20 3.0(9) . . . 2_655 ?
C21 O2 C21 C22 12.5(3) 2_655 . . . ?
Ca1 O2 C21 C22 -167.5(3) . . . . ?
O2 C21 C22 C22 -32.5(9) . . . 2_655 ?
C26 O3 C23 C24 3.2(9) . . . . ?
Ca1 O3 C23 C24 -177.0(5) . . . . ?
O3 C23 C24 C25 -13.9(10) . . . . ?
C23 C24 C25 C26 18.6(9) . . . . ?
C23 O3 C26 C25 9.2(7) . . . . ?
Ca1 O3 C26 C25 -170.6(4) . . . . ?
C24 C25 C26 O3 -16.7(7) . . . . ?
