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#$Date: 2018-03-08 06:20:52 +0200 (Thu, 08 Mar 2018) $
#$Revision: 206829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/58/7045810.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_7045810
loop_
_publ_author_name
'Johnson, Andrew Lee'
'Ahmet, Ibrahim Y.'
'Hill, Michael S.'
'Raithby, Paul R.'
_publ_section_title
;
 Tin Guanidinato Complexes: Oxidative Control of Sn, SnS, SnSe and SnTe
 Thin Film Deposition
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT00773J
_journal_year                    2018
_chemical_formula_moiety         'C30 H56 N6 Se4 Sn, C4 H8 O'
_chemical_formula_sum            'C34 H64 N6 O Se4 Sn'
_chemical_formula_weight         1007.44
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-01-03 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6920(2)
_cell_length_b                   18.7310(4)
_cell_length_c                   19.3700(3)
_cell_measurement_reflns_used    35347
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     4146.08(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0529
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35347
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         3.258
_exptl_absorpt_coefficient_mu    4.161
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       cube
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0336P)²+6.0238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4062
_reflns_number_total             4753
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00773j2.cif
_cod_data_source_block           12
_cod_database_code               7045810
_shelx_shelxl_version_number     2016/6
_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   0.530
_shelx_estimated_absorpt_t_max   0.681
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
Sn1 Sn 0.500000 0.34148(2) 0.250000 0.02368(7) Uani 1 2 d S T P
Se1 Se 0.32761(2) 0.24909(2) 0.21625(2) 0.03872(9) Uani 1 1 d . . .
Se2 Se 0.42559(4) 0.14481(2) 0.19924(2) 0.06334(12) Uani 1 1 d . . .
N1 N 0.31250(19) 0.45458(13) 0.36263(11) 0.0371(5) Uani 1 1 d . . .
N11 N 0.47014(17) 0.37701(11) 0.35270(10) 0.0265(4) Uani 1 1 d . . .
N12 N 0.35560(16) 0.41656(11) 0.25348(10) 0.0263(4) Uani 1 1 d . . .
C1 C 0.1864(2) 0.44919(18) 0.34984(17) 0.0471(7) Uani 1 1 d . . .
H1A H 0.158491 0.418314 0.308904 0.071 Uiso 1 1 calc R U .
H1B H 0.151913 0.496806 0.340463 0.071 Uiso 1 1 calc R U .
H1C H 0.163468 0.428798 0.391482 0.071 Uiso 1 1 calc R U .
C2 C 0.3683(3) 0.49596(18) 0.42371(16) 0.0508(8) Uani 1 1 d . . .
H2A H 0.452843 0.497833 0.426109 0.076 Uiso 1 1 calc R U .
H2B H 0.353454 0.473508 0.466657 0.076 Uiso 1 1 calc R U .
H2C H 0.336445 0.544533 0.419675 0.076 Uiso 1 1 calc R U .
C11 C 0.3770(2) 0.41654(13) 0.32365(12) 0.0272(5) Uani 1 1 d . . .
C111 C 0.4796(2) 0.34265(14) 0.42213(12) 0.0314(5) Uani 1 1 d . . .
H111 H 0.443774 0.375585 0.452233 0.038 Uiso 1 1 calc R U .
C112 C 0.4137(3) 0.27271(17) 0.41688(15) 0.0458(7) Uani 1 1 d . . .
H11G H 0.442936 0.240442 0.383981 0.055 Uiso 1 1 calc R U .
H11H H 0.329572 0.281568 0.397508 0.055 Uiso 1 1 calc R U .
C113 C 0.4286(3) 0.23656(19) 0.48933(17) 0.0566(9) Uani 1 1 d . . .
H11E H 0.392272 0.266497 0.520971 0.068 Uiso 1 1 calc R U .
H11F H 0.388450 0.189712 0.483977 0.068 Uiso 1 1 calc R U .
C114 C 0.5581(3) 0.2260(2) 0.52185(17) 0.0617(10) Uani 1 1 d . . .
H11I H 0.566740 0.203736 0.569009 0.074 Uiso 1 1 calc R U .
H11J H 0.593104 0.193546 0.491704 0.074 Uiso 1 1 calc R U .
C115 C 0.6215(3) 0.2965(2) 0.52884(15) 0.0521(8) Uani 1 1 d . . .
H11C H 0.705589 0.288430 0.549166 0.063 Uiso 1 1 calc R U .
H11D H 0.589894 0.327675 0.561588 0.063 Uiso 1 1 calc R U .
C116 C 0.6082(2) 0.33352(18) 0.45747(14) 0.0418(7) Uani 1 1 d . . .
H11A H 0.646375 0.380933 0.464190 0.050 Uiso 1 1 calc R U .
H11B H 0.647892 0.304919 0.426477 0.050 Uiso 1 1 calc R U .
C121 C 0.2788(2) 0.46812(13) 0.20906(12) 0.0280(5) Uani 1 1 d . . .
H121 H 0.244046 0.500200 0.240445 0.034 Uiso 1 1 calc R U .
C122 C 0.3468(2) 0.51413(15) 0.16615(14) 0.0351(6) Uani 1 1 d . . .
H12A H 0.408625 0.540984 0.198697 0.042 Uiso 1 1 calc R U .
H12B H 0.385110 0.482957 0.136511 0.042 Uiso 1 1 calc R U .
C123 C 0.2652(3) 0.56656(16) 0.11895(17) 0.0459(7) Uani 1 1 d . . .
H12G H 0.232401 0.600446 0.148872 0.055 Uiso 1 1 calc R U .
H12H H 0.310497 0.594347 0.090431 0.055 Uiso 1 1 calc R U .
C124 C 0.1659(3) 0.52787(18) 0.07004(16) 0.0461(7) Uani 1 1 d . . .
H12I H 0.197957 0.497678 0.036686 0.055 Uiso 1 1 calc R U .
H12J H 0.112121 0.563181 0.042205 0.055 Uiso 1 1 calc R U .
C125 C 0.0987(2) 0.48139(18) 0.11246(15) 0.0428(7) Uani 1 1 d . . .
H12C H 0.059699 0.512248 0.141989 0.051 Uiso 1 1 calc R U .
H12D H 0.037409 0.454439 0.079653 0.051 Uiso 1 1 calc R U .
C126 C 0.1795(2) 0.42921(15) 0.15966(13) 0.0331(6) Uani 1 1 d . . .
H12E H 0.212763 0.395342 0.129902 0.040 Uiso 1 1 calc R U .
H12F H 0.133926 0.401397 0.187961 0.040 Uiso 1 1 calc R U .
O1S O 0.000000 0.3192(2) 0.250000 0.0644(9) Uani 1 2 d S T P
C1S C 0.0523(5) 0.2772(3) 0.3059(2) 0.0901(15) Uani 1 1 d . . .
H1S1 H 0.026360 0.291893 0.349259 0.108 Uiso 1 1 calc R U .
H1S2 H 0.138418 0.282160 0.314392 0.108 Uiso 1 1 calc R U .
C2S C 0.0185(6) 0.2033(3) 0.2884(3) 0.113(2) Uani 1 1 d . . .
H2S1 H -0.046575 0.188636 0.310792 0.136 Uiso 1 1 calc R U .
H2S2 H 0.085440 0.170614 0.304158 0.136 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
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
N11 Sn1 N11 144.70(11) . 2_655
N11 Sn1 N12 95.96(7) . 2_655
N11 Sn1 N12 60.67(7) 2_655 2_655
N11 Sn1 N12 60.67(7) . .
N11 Sn1 N12 95.96(7) 2_655 .
N12 Sn1 N12 100.94(11) 2_655 .
N11 Sn1 Se1 99.45(5) . .
N11 Sn1 Se1 103.56(5) 2_655 .
N12 Sn1 Se1 163.94(5) 2_655 .
N12 Sn1 Se1 82.88(5) . .
N11 Sn1 Se1 103.56(5) . 2_655
N11 Sn1 Se1 99.45(5) 2_655 2_655
N12 Sn1 Se1 82.88(5) 2_655 2_655
N12 Sn1 Se1 163.94(5) . 2_655
Se1 Sn1 Se1 97.778(15) . 2_655
Se2 Se1 Sn1 102.322(15) . .
Se1 Se2 Se2 100.527(16) . 2_655
C11 N1 C1 121.9(2) . .
C11 N1 C2 121.4(2) . .
C1 N1 C2 116.4(2) . .
C11 N11 C111 121.52(19) . .
C11 N11 Sn1 93.32(14) . .
C111 N11 Sn1 134.35(16) . .
C11 N12 C121 124.0(2) . .
C11 N12 Sn1 92.94(14) . .
C121 N12 Sn1 141.08(15) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N12 C11 N11 113.0(2) . .
N12 C11 N1 123.7(2) . .
N11 C11 N1 123.3(2) . .
N11 C111 C112 112.2(2) . .
N11 C111 C116 109.6(2) . .
C112 C111 C116 111.9(2) . .
N11 C111 H111 107.6 . .
C112 C111 H111 107.6 . .
C116 C111 H111 107.6 . .
C111 C112 C113 111.3(3) . .
C111 C112 H11G 109.4 . .
C113 C112 H11G 109.4 . .
C111 C112 H11H 109.4 . .
C113 C112 H11H 109.4 . .
H11G C112 H11H 108.0 . .
C114 C113 C112 110.2(3) . .
C114 C113 H11E 109.6 . .
C112 C113 H11E 109.6 . .
C114 C113 H11F 109.6 . .
C112 C113 H11F 109.6 . .
H11E C113 H11F 108.1 . .
C115 C114 C113 110.6(3) . .
C115 C114 H11I 109.5 . .
C113 C114 H11I 109.5 . .
C115 C114 H11J 109.5 . .
C113 C114 H11J 109.5 . .
H11I C114 H11J 108.1 . .
C114 C115 C116 111.3(3) . .
C114 C115 H11C 109.4 . .
C116 C115 H11C 109.4 . .
C114 C115 H11D 109.4 . .
C116 C115 H11D 109.4 . .
H11C C115 H11D 108.0 . .
C111 C116 C115 111.1(2) . .
C111 C116 H11A 109.4 . .
C115 C116 H11A 109.4 . .
C111 C116 H11B 109.4 . .
C115 C116 H11B 109.4 . .
H11A C116 H11B 108.0 . .
N12 C121 C126 110.1(2) . .
N12 C121 C122 111.40(19) . .
C126 C121 C122 110.0(2) . .
N12 C121 H121 108.4 . .
C126 C121 H121 108.4 . .
C122 C121 H121 108.4 . .
C123 C122 C121 110.8(2) . .
C123 C122 H12A 109.5 . .
C121 C122 H12A 109.5 . .
C123 C122 H12B 109.5 . .
C121 C122 H12B 109.5 . .
H12A C122 H12B 108.1 . .
C124 C123 C122 111.4(2) . .
C124 C123 H12G 109.4 . .
C122 C123 H12G 109.4 . .
C124 C123 H12H 109.4 . .
C122 C123 H12H 109.4 . .
H12G C123 H12H 108.0 . .
C123 C124 C125 110.5(2) . .
C123 C124 H12I 109.6 . .
C125 C124 H12I 109.6 . .
C123 C124 H12J 109.6 . .
C125 C124 H12J 109.6 . .
H12I C124 H12J 108.1 . .
C126 C125 C124 111.4(2) . .
C126 C125 H12C 109.3 . .
C124 C125 H12C 109.3 . .
C126 C125 H12D 109.3 . .
C124 C125 H12D 109.3 . .
H12C C125 H12D 108.0 . .
C125 C126 C121 111.3(2) . .
C125 C126 H12E 109.4 . .
C121 C126 H12E 109.4 . .
C125 C126 H12F 109.4 . .
C121 C126 H12F 109.4 . .
H12E C126 H12F 108.0 . .
C1S O1S C1S 110.0(5) 2 .
O1S C1S C2S 107.9(4) . .
O1S C1S H1S1 110.1 . .
C2S C1S H1S1 110.1 . .
O1S C1S H1S2 110.1 . .
C2S C1S H1S2 110.1 . .
H1S1 C1S H1S2 108.4 . .
C1S C2S C2S 104.1(3) . 2
C1S C2S H2S1 110.9 . .
C2S C2S H2S1 110.9 2 .
C1S C2S H2S2 110.9 . .
C2S C2S H2S2 110.9 2 .
H2S1 C2S H2S2 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 N11 2.1945(19) .
Sn1 N11 2.1946(19) 2_655
Sn1 N12 2.2092(19) 2_655
Sn1 N12 2.2092(19) .
Sn1 Se1 2.6320(3) .
Sn1 Se1 2.6320(3) 2_655
Se1 Se2 2.3229(5) .
Se2 Se2 2.3339(9) 2_655
N1 C11 1.374(3) .
N1 C1 1.445(4) .
N1 C2 1.449(4) .
N11 C11 1.339(3) .
N11 C111 1.474(3) .
N12 C11 1.329(3) .
N12 C121 1.467(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C111 C112 1.513(4) .
C111 C116 1.524(3) .
C111 H111 1.0000 .
C112 C113 1.535(4) .
C112 H11G 0.9900 .
C112 H11H 0.9900 .
C113 C114 1.525(5) .
C113 H11E 0.9900 .
C113 H11F 0.9900 .
C114 C115 1.505(5) .
C114 H11I 0.9900 .
C114 H11J 0.9900 .
C115 C116 1.525(4) .
C115 H11C 0.9900 .
C115 H11D 0.9900 .
C116 H11A 0.9900 .
C116 H11B 0.9900 .
C121 C126 1.524(3) .
C121 C122 1.532(3) .
C121 H121 1.0000 .
C122 C123 1.530(4) .
C122 H12A 0.9900 .
C122 H12B 0.9900 .
C123 C124 1.518(4) .
C123 H12G 0.9900 .
C123 H12H 0.9900 .
C124 C125 1.524(4) .
C124 H12I 0.9900 .
C124 H12J 0.9900 .
C125 C126 1.523(4) .
C125 H12C 0.9900 .
C125 H12D 0.9900 .
C126 H12E 0.9900 .
C126 H12F 0.9900 .
O1S C1S 1.374(5) 2
O1S C1S 1.374(5) .
C1S C2S 1.459(7) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C2S 1.461(11) 2
C2S H2S1 0.9900 .
C2S H2S2 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_4
C121 N12 C11 N11 -164.4(2) . .
Sn1 N12 C11 N11 2.7(2) . .
C121 N12 C11 N1 14.0(4) . .
Sn1 N12 C11 N1 -179.0(2) . .
C111 N11 C11 N12 -151.7(2) . .
Sn1 N11 C11 N12 -2.7(2) . .
C111 N11 C11 N1 30.0(4) . .
Sn1 N11 C11 N1 179.0(2) . .
C1 N1 C11 N12 52.2(4) . .
C2 N1 C11 N12 -134.8(3) . .
C1 N1 C11 N11 -129.7(3) . .
C2 N1 C11 N11 43.3(4) . .
C11 N11 C111 C112 82.4(3) . .
Sn1 N11 C111 C112 -51.6(3) . .
C11 N11 C111 C116 -152.6(2) . .
Sn1 N11 C111 C116 73.4(3) . .
N11 C111 C112 C113 177.9(3) . .
C116 C111 C112 C113 54.2(3) . .
C111 C112 C113 C114 -56.0(4) . .
C112 C113 C114 C115 57.9(4) . .
C113 C114 C115 C116 -58.0(3) . .
N11 C111 C116 C115 -178.7(2) . .
C112 C111 C116 C115 -53.5(3) . .
C114 C115 C116 C111 55.4(3) . .
C11 N12 C121 C126 -121.2(2) . .
Sn1 N12 C121 C126 79.7(3) . .
C11 N12 C121 C122 116.5(3) . .
Sn1 N12 C121 C122 -42.6(3) . .
N12 C121 C122 C123 178.8(2) . .
C126 C121 C122 C123 56.4(3) . .
C121 C122 C123 C124 -56.9(3) . .
C122 C123 C124 C125 55.9(4) . .
C123 C124 C125 C126 -55.7(3) . .
C124 C125 C126 C121 56.6(3) . .
N12 C121 C126 C125 -179.6(2) . .
C122 C121 C126 C125 -56.5(3) . .
C1S O1S C1S C2S -8.0(3) 2 .
O1S C1S C2S C2S 20.4(8) . 2
