#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/15/1501552.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_1501552
loop_
_publ_author_name
'Okba Saied'
'Thierry Maris'
'Michel Simard'
'Wuest,James D'
_publ_section_title
;
 Tectonique Moléculaire: Stabilisation d'un polymorphe d'inclusion
 métastable
;
_journal_name_full
'Journal de la Société Chimique de Tunisie'
_journal_page_first              101
_journal_page_last               107
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C20 H16 N4 O4 Sn, 4(C3 H6 O2)'
_chemical_formula_sum            'C32 H40 N4 O12 Sn'
_chemical_formula_weight         791.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.233(5)
_cell_angle_beta                 98.682(5)
_cell_angle_gamma                92.148(5)
_cell_formula_units_Z            2
_cell_length_a                   8.612(5)
_cell_length_b                   13.909(5)
_cell_length_c                   15.522(5)
_cell_measurement_reflns_used    14156
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6915
_cell_measurement_theta_min      2.983
_cell_volume                     1776.2(13)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 4.5
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Bruker Smart 2K'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5932
_diffrn_reflns_theta_full        72.48
_diffrn_reflns_theta_max         72.48
_diffrn_reflns_theta_min         2.98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.288
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.4246
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.803
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1137P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                4938
_reflns_number_total             5932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw470
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1501552
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sn1 Sn -0.09291(4) 0.28672(2) 0.74435(2) 0.03882(16) Uani 1 1 d .
C1 C -0.2936(6) 0.3498(3) 0.6887(4) 0.0400(12) Uani 1 1 d .
C2 C -0.2736(7) 0.4042(4) 0.6288(4) 0.0455(13) Uani 1 1 d .
H2 H -0.1726 0.4169 0.6177 0.055 Uiso 1 1 calc .
N3 N -0.3981(6) 0.4407(3) 0.5845(3) 0.0487(11) Uani 1 1 d .
H3 H -0.3786 0.4759 0.5484 0.058 Uiso 1 1 calc .
C4 C -0.5513(7) 0.4248(4) 0.5940(4) 0.0455(13) Uani 1 1 d .
O4 O -0.6592(5) 0.4568(3) 0.5459(3) 0.0565(11) Uani 1 1 d .
C5 C -0.5753(7) 0.3709(4) 0.6589(4) 0.0490(14) Uani 1 1 d .
H5 H -0.6759 0.3607 0.6715 0.059 Uiso 1 1 calc .
C6 C -0.4507(7) 0.3343(4) 0.7021(4) 0.0451(13) Uani 1 1 d .
H6 H -0.4695 0.2974 0.7424 0.054 Uiso 1 1 calc .
C7 C 0.0614(6) 0.4020(3) 0.8393(4) 0.0396(12) Uani 1 1 d .
C8 C 0.2118(7) 0.3838(4) 0.8668(4) 0.0465(13) Uani 1 1 d .
H8 H 0.2462 0.3220 0.8419 0.056 Uiso 1 1 calc .
N9 N 0.3142(6) 0.4517(3) 0.9290(4) 0.0491(12) Uani 1 1 d .
H9A H 0.4086 0.4361 0.9432 0.059 Uiso 1 1 calc .
C10 C 0.2744(7) 0.5439(4) 0.9700(4) 0.0476(14) Uani 1 1 d .
O10 O 0.3760(5) 0.6011(3) 1.0295(3) 0.0642(12) Uani 1 1 d .
C11 C 0.1183(7) 0.5666(4) 0.9406(4) 0.0501(14) Uani 1 1 d .
H11 H 0.0861 0.6295 0.9639 0.060 Uiso 1 1 calc .
C12 C 0.0160(6) 0.4973(4) 0.8791(4) 0.0455(13) Uani 1 1 d .
H12 H -0.0864 0.5130 0.8627 0.055 Uiso 1 1 calc .
C13 C -0.1384(6) 0.1735(3) 0.8101(4) 0.0391(12) Uani 1 1 d .
C14 C -0.0464(6) 0.1726(3) 0.8893(4) 0.0413(12) Uani 1 1 d .
H14 H 0.0249 0.2267 0.9189 0.050 Uiso 1 1 calc .
N15 N -0.0578(5) 0.0927(3) 0.9261(3) 0.0417(10) Uani 1 1 d .
H15 H 0.0027 0.0948 0.9760 0.050 Uiso 1 1 calc .
C16 C -0.1593(6) 0.0102(4) 0.8880(4) 0.0405(12) Uani 1 1 d .
O16 O -0.1595(5) -0.0598(3) 0.9261(3) 0.0532(10) Uani 1 1 d .
C17 C -0.2577(7) 0.0111(4) 0.8060(4) 0.0475(14) Uani 1 1 d .
H17 H -0.3308 -0.0425 0.7778 0.057 Uiso 1 1 calc .
C18 C -0.2467(7) 0.0895(4) 0.7679(4) 0.0455(13) Uani 1 1 d .
H18 H -0.3111 0.0878 0.7137 0.055 Uiso 1 1 calc .
C19 C 0.0240(7) 0.2111(4) 0.6384(4) 0.0472(13) Uani 1 1 d .
C20 C 0.1330(8) 0.1485(4) 0.6560(4) 0.0522(14) Uani 1 1 d .
H20 H 0.1638 0.1454 0.7152 0.063 Uiso 1 1 calc .
N21 N 0.1999(6) 0.0895(4) 0.5896(3) 0.0594(13) Uani 1 1 d .
H21 H 0.2722 0.0529 0.6046 0.071 Uiso 1 1 calc .
C22 C 0.1573(10) 0.0860(5) 0.5010(5) 0.0706(19) Uani 1 1 d .
O22 O 0.2212(8) 0.0277(4) 0.4436(3) 0.0950(18) Uani 1 1 d .
C23 C 0.0448(11) 0.1535(7) 0.4810(5) 0.084(3) Uani 1 1 d .
H23 H 0.0140 0.1563 0.4217 0.101 Uiso 1 1 calc .
C24 C -0.0170(9) 0.2131(5) 0.5472(5) 0.0684(19) Uani 1 1 d .
H24 H -0.0890 0.2571 0.5325 0.082 Uiso 1 1 calc .
C25 C -0.4098(8) 0.3689(5) 1.1953(5) 0.0687(19) Uani 1 1 d .
H25A H -0.3512 0.4315 1.2244 0.103 Uiso 1 1 calc R
H25B H -0.3626 0.3354 1.1451 0.103 Uiso 1 1 calc R
H25C H -0.4088 0.3285 1.2374 0.103 Uiso 1 1 calc R
C26 C -0.5780(8) 0.3867(5) 1.1623(5) 0.0662(18) Uani 1 1 d .
H26A H -0.6221 0.4234 1.2134 0.079 Uiso 1 1 calc R
H26B H -0.5767 0.4285 1.1207 0.079 Uiso 1 1 calc R
C27 C -0.6860(8) 0.2944(4) 1.1159(4) 0.0523(15) Uani 1 1 d .
O28 O -0.7930(7) 0.2921(3) 1.0572(4) 0.0821(16) Uani 1 1 d .
O29 O -0.6491(5) 0.2174(3) 1.1476(3) 0.0644(12) Uani 1 1 d .
H29 H -0.7057 0.1681 1.1177 0.097 Uiso 1 1 calc .
C30 C -0.7019(9) -0.0078(5) 0.8337(5) 0.077(2) Uani 1 1 d .
H30A H -0.7305 -0.0689 0.8478 0.116 Uiso 1 1 calc R
H30B H -0.6530 -0.0222 0.7808 0.116 Uiso 1 1 calc R
H30C H -0.7947 0.0265 0.8229 0.116 Uiso 1 1 calc R
C31 C -0.5875(8) 0.0571(4) 0.9122(5) 0.0605(17) Uani 1 1 d .
H31A H -0.4944 0.0217 0.9226 0.073 Uiso 1 1 calc R
H31B H -0.6360 0.0684 0.9659 0.073 Uiso 1 1 calc R
C32 C -0.5375(8) 0.1568(4) 0.8979(4) 0.0519(15) Uani 1 1 d .
O33 O -0.5960(5) 0.1895(3) 0.8367(3) 0.0586(11) Uani 1 1 d .
O34 O -0.4216(6) 0.2051(3) 0.9637(3) 0.0649(12) Uani 1 1 d .
H34 H -0.4128 0.2638 0.9629 0.097 Uiso 1 1 calc .
C35 C -0.0110(12) 0.2529(7) 0.2592(6) 0.102(3) Uani 1 1 d .
H35A H 0.0712 0.2271 0.2268 0.153 Uiso 1 1 calc R
H35B H -0.1010 0.2606 0.2174 0.153 Uiso 1 1 calc R
H35C H -0.0401 0.2076 0.2928 0.153 Uiso 1 1 calc R
C36 C 0.0454(11) 0.3500(6) 0.3213(8) 0.106(3) Uani 1 1 d .
H36A H 0.0770 0.3945 0.2868 0.127 Uiso 1 1 calc R
H36B H 0.1381 0.3416 0.3621 0.127 Uiso 1 1 calc R
C37 C -0.0736(9) 0.3977(5) 0.3760(6) 0.072(2) Uani 1 1 d .
O38 O -0.1475(8) 0.3540(5) 0.4155(5) 0.106(2) Uani 1 1 d .
O39 O -0.0850(5) 0.4903(3) 0.3777(4) 0.0754(14) Uani 1 1 d .
H39 H -0.1500 0.5129 0.4093 0.113 Uiso 1 1 calc .
C40 C -0.5367(14) 0.2369(8) 0.3668(6) 0.120(4) Uani 1 1 d .
H40A H -0.5927 0.2960 0.3759 0.180 Uiso 1 1 calc R
H40B H -0.5942 0.1867 0.3171 0.180 Uiso 1 1 calc R
H40C H -0.4342 0.2517 0.3540 0.180 Uiso 1 1 calc R
C41 C -0.5221(17) 0.2046(7) 0.4394(7) 0.145(6) Uani 1 1 d .
H41A H -0.6279 0.1929 0.4508 0.174 Uiso 1 1 calc R
H41B H -0.4712 0.2593 0.4885 0.174 Uiso 1 1 calc R
C42 C -0.4383(11) 0.1154(5) 0.4480(5) 0.079(2) Uani 1 1 d .
O43 O -0.4120(6) 0.0533(3) 0.3837(3) 0.0751(14) Uani 1 1 d .
O44 O -0.3916(7) 0.1116(4) 0.5318(4) 0.0850(16) Uani 1 1 d .
H44 H -0.3016 0.0939 0.5371 0.128 Uiso 1 1 calc .
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'
Sn Sn 0.0259 5.4591 '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_publ_flag
C13 Sn1 C1 116.4(2) y
C13 Sn1 C19 102.64(19) y
C1 Sn1 C19 109.4(2) y
C13 Sn1 C7 107.7(2) y
C1 Sn1 C7 109.5(2) y
C19 Sn1 C7 111.1(2) y
C2 C1 C6 115.7(5) y
C2 C1 Sn1 117.8(4) y
C6 C1 Sn1 126.3(4) y
C1 C2 N3 121.7(5) y
C2 N3 C4 124.2(4) y
O4 C4 N3 119.4(5) y
O4 C4 C5 125.3(5) y
N3 C4 C5 115.3(5) y
C6 C5 C4 119.9(5) y
C5 C6 C1 123.2(5) y
C8 C7 C12 116.1(5) y
C8 C7 Sn1 119.4(4) y
C12 C7 Sn1 124.4(4) y
N9 C8 C7 122.7(5) y
C8 N9 C10 123.0(5) y
O10 C10 N9 118.6(5) y
O10 C10 C11 125.7(5) y
N9 C10 C11 115.7(5) y
C12 C11 C10 120.7(5) y
C11 C12 C7 121.7(5) y
C14 C13 C18 117.5(4) y
C14 C13 Sn1 119.8(4) y
C18 C13 Sn1 122.1(4) y
C13 C14 N15 120.8(5) y
C16 N15 C14 124.0(5) y
O16 C16 N15 119.3(5) y
O16 C16 C17 125.0(5) y
N15 C16 C17 115.7(4) y
C18 C17 C16 121.1(5) y
C17 C18 C13 121.0(5) y
C20 C19 C24 116.3(5) y
C20 C19 Sn1 119.0(4) y
C24 C19 Sn1 124.3(4) y
C19 C20 N21 122.2(6) y
C22 N21 C20 122.9(6) y
O22 C22 N21 119.2(7) y
O22 C22 C23 125.0(7) y
N21 C22 C23 115.8(6) y
C24 C23 C22 120.6(7) y
C23 C24 C19 122.1(6) y
C27 C26 C25 115.6(6) y
O28 C27 O29 123.8(6) y
O28 C27 C26 123.3(6) y
O29 C27 C26 112.9(6) y
C30 C31 C32 113.9(6) y
O33 C32 O34 124.3(5) y
O33 C32 C31 124.7(6) y
O34 C32 C31 111.0(6) y
C35 C36 C37 114.3(7) y
O38 C37 O39 123.7(8) y
O38 C37 C36 122.7(7) y
O39 C37 C36 113.6(7) y
C40 C41 C42 123.0(7) y
O43 C42 O44 123.2(7) y
O43 C42 C41 122.6(8) y
O44 C42 C41 114.2(7) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 C13 2.131(4) y
Sn1 C1 2.131(5) y
Sn1 C19 2.133(5) y
Sn1 C7 2.144(5) y
C1 C2 1.360(7) y
C1 C6 1.415(7) y
C2 N3 1.367(7) y
N3 C4 1.366(7) y
C4 O4 1.266(7) y
C4 C5 1.429(8) y
C5 C6 1.361(9) y
C7 C8 1.355(8) y
C7 C12 1.415(7) y
C8 N9 1.354(7) y
N9 C10 1.365(7) y
C10 O10 1.262(7) y
C10 C11 1.426(9) y
C11 C12 1.359(8) y
C13 C14 1.362(7) y
C13 C18 1.422(7) y
C14 N15 1.375(6) y
N15 C16 1.366(6) y
C16 O16 1.258(6) y
C16 C17 1.421(8) y
C17 C18 1.370(7) y
C19 C20 1.347(8) y
C19 C24 1.415(8) y
C20 N21 1.366(7) y
N21 C22 1.357(8) y
C22 O22 1.258(8) y
C22 C23 1.427(11) y
C23 C24 1.344(10) y
C25 C26 1.513(10) y
C26 C27 1.512(9) y
C27 O28 1.188(8) y
C27 O29 1.314(7) y
C30 C31 1.516(10) y
C31 C32 1.514(8) y
C32 O33 1.203(7) y
C32 O34 1.340(8) y
C35 C36 1.469(11) y
C36 C37 1.499(11) y
C37 O38 1.192(9) y
C37 O39 1.290(8) y
C40 C41 1.302(11) y
C41 C42 1.483(11) y
C42 O43 1.205(8) y
C42 O44 1.316(9) y
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
N3 H3 O4 0.86 1.98 2.836(6) 173.6 2_466
N9 H9A O10 0.86 1.96 2.817(7) 177.7 2_667
N15 H15 O16 0.86 2.04 2.874(6) 163.2 2_557
N21 H21 O43 0.86 1.97 2.811(7) 167.4 2_556
O29 H29 O16 0.82 1.79 2.599(5) 168.4 2_457
O34 H34 O10 0.82 1.87 2.683(6) 174.3 2_567
O39 H39 O4 0.82 1.90 2.698(6) 163.7 2_466
O44 H44 O22 0.82 1.92 2.541(8) 131.3 2_556
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_publ_flag
C13 Sn1 C1 C2 -164.8(4) y
C19 Sn1 C1 C2 -49.2(5) y
C7 Sn1 C1 C2 72.8(5) y
C13 Sn1 C1 C6 9.7(5) y
C19 Sn1 C1 C6 125.4(5) y
C7 Sn1 C1 C6 -112.7(5) y
C6 C1 C2 N3 -0.3(8) y
Sn1 C1 C2 N3 174.8(4) y
C1 C2 N3 C4 -1.5(9) y
C2 N3 C4 O4 -175.7(5) y
C2 N3 C4 C5 3.5(8) y
O4 C4 C5 C6 175.4(6) y
N3 C4 C5 C6 -3.8(8) y
C4 C5 C6 C1 2.3(9) y
C2 C1 C6 C5 -0.1(8) y
Sn1 C1 C6 C5 -174.8(5) y
C13 Sn1 C7 C8 68.3(5) y
C1 Sn1 C7 C8 -164.3(4) y
C19 Sn1 C7 C8 -43.4(5) y
C13 Sn1 C7 C12 -109.5(4) y
C1 Sn1 C7 C12 17.9(5) y
C19 Sn1 C7 C12 138.9(4) y
C12 C7 C8 N9 0.4(8) y
Sn1 C7 C8 N9 -177.6(4) y
C7 C8 N9 C10 0.7(9) y
C8 N9 C10 O10 177.5(5) y
C8 N9 C10 C11 -2.5(8) y
O10 C10 C11 C12 -176.7(6) y
N9 C10 C11 C12 3.3(8) y
C10 C11 C12 C7 -2.4(9) y
C8 C7 C12 C11 0.5(8) y
Sn1 C7 C12 C11 178.4(4) y
C1 Sn1 C13 C14 -137.9(4) y
C19 Sn1 C13 C14 102.7(4) y
C7 Sn1 C13 C14 -14.6(5) y
C1 Sn1 C13 C18 51.7(5) y
C19 Sn1 C13 C18 -67.7(5) y
C7 Sn1 C13 C18 175.0(4) y
C18 C13 C14 N15 0.7(8) y
Sn1 C13 C14 N15 -170.2(4) y
C13 C14 N15 C16 -0.4(8) y
C14 N15 C16 O16 179.0(5) y
C14 N15 C16 C17 -0.7(8) y
O16 C16 C17 C18 -178.2(6) y
N15 C16 C17 C18 1.4(8) y
C16 C17 C18 C13 -1.2(9) y
C14 C13 C18 C17 0.1(8) y
Sn1 C13 C18 C17 170.7(4) y
C13 Sn1 C19 C20 -41.9(5) y
C1 Sn1 C19 C20 -166.0(4) y
C7 Sn1 C19 C20 73.0(5) y
C13 Sn1 C19 C24 130.8(5) y
C1 Sn1 C19 C24 6.6(6) y
C7 Sn1 C19 C24 -114.4(5) y
C24 C19 C20 N21 -0.6(9) y
Sn1 C19 C20 N21 172.7(4) y
C19 C20 N21 C22 -2.9(10) y
C20 N21 C22 O22 -178.0(7) y
C20 N21 C22 C23 4.2(11) y
O22 C22 C23 C24 -180.0(8) y
N21 C22 C23 C24 -2.3(13) y
C22 C23 C24 C19 -0.9(14) y
C20 C19 C24 C23 2.4(11) y
Sn1 C19 C24 C23 -170.4(7) y
C25 C26 C27 O28 -148.6(7) y
C25 C26 C27 O29 31.5(8) y
C30 C31 C32 O33 9.6(9) y
C30 C31 C32 O34 -171.9(5) y
C35 C36 C37 O38 48.3(14) y
C35 C36 C37 O39 -133.3(9) y
C40 C41 C42 O43 -19(2) y
C40 C41 C42 O44 159.5(13) y
