#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/92/4079215.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_4079215
loop_
_publ_author_name
'Yang, Zhi'
'Hao, Pengfei'
'Liu, Zhihong'
'Ma, Xiaoli'
'Roesky, Herbert W.'
'Sun, Kening'
'Li, Jiarong'
_publ_section_title
;
 Reactivity Studies of LAlH2(L = HC(CMeNAr)2, Ar = 2,6-iPr2C6H3) with
 2-Aminobenzenethiol, 2-Aminophenol, and 1,4-Dithiane-2,5-diol
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6500
_journal_paper_doi               10.1021/om300577j
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C39 H54 Al N3 O S'
_chemical_formula_weight         639.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.212(5)
_cell_length_b                   19.886(6)
_cell_length_c                   21.885(7)
_cell_measurement_reflns_used    12997
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.116
_cell_measurement_theta_min      2.543
_cell_volume                     7491(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22106
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.9264
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4009
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0876P)²+26.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                3693
_reflns_number_total             4009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300577j_si_002.cif
_cod_data_source_block           bo1658
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      Cmca
_cod_original_formula_sum        ' C39 H54 Al N3 O S'
_cod_database_code               4079215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, 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
Al1 Al 0.5000 0.28630(6) 0.65507(5) 0.0216(3) Uani 1 2 d S
S1 S 0.5000 0.22950(5) 0.74279(4) 0.0255(2) Uani 1 2 d S
N1 N 0.58197(12) 0.26890(11) 0.60078(10) 0.0230(5) Uani 1 1 d .
N2 N 0.5000 0.36693(19) 0.69232(15) 0.0312(8) Uani 1 2 d S
C1 C 0.70879(16) 0.31340(16) 0.63555(13) 0.0314(6) Uani 1 1 d .
C2 C 0.78204(18) 0.30063(19) 0.66020(14) 0.0419(8) Uani 1 1 d .
H2 H 0.8169 0.3370 0.6666 0.050 Uiso 1 1 calc R
C3 C 0.80493(18) 0.2367(2) 0.67547(15) 0.0487(9) Uani 1 1 d .
H3 H 0.8552 0.2291 0.6920 0.058 Uiso 1 1 calc R
C4 C 0.75481(18) 0.18366(19) 0.66679(16) 0.0458(8) Uani 1 1 d .
H4 H 0.7712 0.1396 0.6775 0.055 Uiso 1 1 calc R
C5 C 0.68085(16) 0.19297(15) 0.64272(13) 0.0320(6) Uani 1 1 d .
C6 C 0.65920(14) 0.25887(14) 0.62621(12) 0.0259(6) Uani 1 1 d .
C7 C 0.57297(15) 0.26661(15) 0.54000(12) 0.0295(6) Uani 1 1 d .
C8 C 0.5000 0.2687(2) 0.51233(17) 0.0360(10) Uani 1 2 d S
H8 H 0.5000 0.2720 0.4690 0.043 Uiso 1 2 calc SR
C9 C 0.68655(19) 0.38531(16) 0.62019(15) 0.0402(7) Uani 1 1 d .
H9 H 0.6320 0.3851 0.6044 0.048 Uiso 1 1 calc R
C10 C 0.6890(3) 0.4301(2) 0.67663(19) 0.0605(11) Uani 1 1 d .
H10A H 0.6575 0.4099 0.7091 0.073 Uiso 1 1 calc R
H10B H 0.6682 0.4746 0.6664 0.073 Uiso 1 1 calc R
H10C H 0.7428 0.4347 0.6906 0.073 Uiso 1 1 calc R
C11 C 0.7394(3) 0.4141(2) 0.5697(2) 0.0651(11) Uani 1 1 d .
H11A H 0.7932 0.4151 0.5842 0.078 Uiso 1 1 calc R
H11B H 0.7226 0.4599 0.5597 0.078 Uiso 1 1 calc R
H11C H 0.7358 0.3858 0.5332 0.078 Uiso 1 1 calc R
C12 C 0.62655(19) 0.13347(16) 0.63564(15) 0.0409(7) Uani 1 1 d .
H12 H 0.5725 0.1516 0.6328 0.049 Uiso 1 1 calc R
C13 C 0.6292(3) 0.08597(19) 0.69034(19) 0.0602(11) Uani 1 1 d .
H13A H 0.6803 0.0643 0.6923 0.072 Uiso 1 1 calc R
H13B H 0.5889 0.0515 0.6859 0.072 Uiso 1 1 calc R
H13C H 0.6202 0.1115 0.7280 0.072 Uiso 1 1 calc R
C14 C 0.6427(3) 0.0942(2) 0.5767(2) 0.0779(15) Uani 1 1 d .
H14A H 0.6974 0.0805 0.5758 0.094 Uiso 1 1 calc R
H14B H 0.6316 0.1229 0.5413 0.094 Uiso 1 1 calc R
H14C H 0.6095 0.0542 0.5753 0.094 Uiso 1 1 calc R
C15 C 0.64240(17) 0.2611(2) 0.49868(14) 0.0432(8) Uani 1 1 d .
H15A H 0.6619 0.3062 0.4892 0.052 Uiso 1 1 calc R
H15B H 0.6274 0.2383 0.4608 0.052 Uiso 1 1 calc R
H15C H 0.6832 0.2352 0.5192 0.052 Uiso 1 1 calc R
C16 C 0.5000 0.3047(2) 0.78666(17) 0.0261(8) Uani 1 2 d S
C17 C 0.5000 0.3029(2) 0.84959(18) 0.0345(9) Uani 1 2 d S
H17 H 0.5000 0.2607 0.8699 0.041 Uiso 1 2 calc SR
C18 C 0.5000 0.3617(3) 0.8838(2) 0.0453(12) Uani 1 2 d S
H18 H 0.5000 0.3598 0.9272 0.054 Uiso 1 2 calc SR
C19 C 0.5000 0.4227(3) 0.8544(2) 0.0529(13) Uani 1 2 d S
H19 H 0.5000 0.4631 0.8775 0.064 Uiso 1 2 calc SR
C20 C 0.5000 0.4253(2) 0.7913(2) 0.0469(12) Uani 1 2 d S
H20 H 0.5000 0.4679 0.7715 0.056 Uiso 1 2 calc SR
C21 C 0.5000 0.3667(2) 0.75570(18) 0.0319(9) Uani 1 2 d S
O1 O 0.5159(15) 0.5091(3) 0.6339(3) 0.161(8) Uani 0.50 1 d PD
C22 C 0.5192(8) 0.5761(4) 0.6574(5) 0.125(7) Uani 0.50 1 d PD
H22A H 0.5701 0.5977 0.6494 0.150 Uiso 0.50 1 calc PR
H22B H 0.5076 0.5778 0.7017 0.150 Uiso 0.50 1 calc PR
C23 C 0.4543(7) 0.6072(4) 0.6192(5) 0.098(4) Uani 0.50 1 d PD
H23A H 0.4067 0.6127 0.6442 0.118 Uiso 0.50 1 calc PR
H23B H 0.4702 0.6520 0.6038 0.118 Uiso 0.50 1 calc PR
C24 C 0.4392(7) 0.5594(5) 0.5661(5) 0.123(5) Uani 0.50 1 d PD
H24A H 0.3863 0.5401 0.5691 0.148 Uiso 0.50 1 calc PR
H24B H 0.4438 0.5836 0.5267 0.148 Uiso 0.50 1 calc PR
C25 C 0.5000 0.5040(3) 0.5702(3) 0.112(3) Uani 1 2 d SD
H25A H 0.4786 0.4594 0.5590 0.134 Uiso 0.50 1 calc PR
H25B H 0.5463 0.5138 0.5449 0.134 Uiso 0.50 1 calc PR
H2N H 0.5000 0.402(3) 0.673(2) 0.047(15) Uiso 1 2 d S
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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
N2 Al1 N1 116.83(10) . .
N2 Al1 N1 116.83(10) . 12_655
N1 Al1 N1 97.49(14) . 12_655
N2 Al1 S1 93.52(12) . .
N1 Al1 S1 116.88(8) . .
N1 Al1 S1 116.88(8) 12_655 .
C16 S1 Al1 92.21(14) . .
C7 N1 C6 118.7(2) . .
C7 N1 Al1 123.21(18) . .
C6 N1 Al1 118.03(16) . .
C21 N2 Al1 116.8(3) . .
C21 N2 H2N 121(4) . .
Al1 N2 H2N 122(4) . .
C2 C1 C6 117.9(3) . .
C2 C1 C9 119.0(3) . .
C6 C1 C9 123.1(3) . .
C3 C2 C1 121.5(3) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C2 C3 C4 119.8(3) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 121.6(3) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C4 C5 C6 117.6(3) . .
C4 C5 C12 120.0(3) . .
C6 C5 C12 122.5(3) . .
C1 C6 C5 121.6(3) . .
C1 C6 N1 120.6(2) . .
C5 C6 N1 117.8(2) . .
N1 C7 C8 122.3(3) . .
N1 C7 C15 120.5(2) . .
C8 C7 C15 117.2(3) . .
C7 C8 C7 128.4(4) . 12_655
C7 C8 H8 115.8 . .
C7 C8 H8 115.8 12_655 .
C1 C9 C10 111.4(3) . .
C1 C9 C11 111.1(3) . .
C10 C9 C11 110.3(3) . .
C1 C9 H9 108.0 . .
C10 C9 H9 108.0 . .
C11 C9 H9 108.0 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C5 C12 C13 112.6(3) . .
C5 C12 C14 111.8(3) . .
C13 C12 C14 109.9(3) . .
C5 C12 H12 107.4 . .
C13 C12 H12 107.4 . .
C14 C12 H12 107.4 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C7 C15 H15A 109.5 . .
C7 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C7 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C21 120.3(4) . .
C17 C16 S1 121.2(3) . .
C21 C16 S1 118.5(3) . .
C16 C17 C18 121.1(4) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C19 C18 C17 119.5(4) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C20 120.1(4) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C19 C20 C21 121.5(5) . .
C19 C20 H20 119.2 . .
C21 C20 H20 119.2 . .
N2 C21 C20 123.5(4) . .
N2 C21 C16 119.0(4) . .
C20 C21 C16 117.5(4) . .
C25 O1 C25 0.0(5) 12_655 .
C25 O1 C22 115.3(6) 12_655 .
C25 O1 C22 115.3(6) . .
O1 C22 C23 98.7(8) . .
O1 C22 H22A 112.0 . .
C23 C22 H22A 112.0 . .
O1 C22 H22B 112.0 . .
C23 C22 H22B 112.0 . .
H22A C22 H22B 109.7 . .
C24 C23 C22 106.8(2) . .
C24 C23 H23A 110.4 . .
C22 C23 H23A 110.4 . .
C24 C23 H23B 110.4 . .
C22 C23 H23B 110.4 . .
H23A C23 H23B 108.6 . .
C25 C24 C23 106.9(2) . .
C25 C24 H24A 110.3 . .
C23 C24 H24A 110.3 . .
C25 C24 H24B 110.3 . .
C23 C24 H24B 110.3 . .
H24A C24 H24B 108.6 . .
O1 C25 C24 97.9(8) . .
O1 C25 H25A 112.2 . .
C24 C25 H25A 112.2 . .
O1 C25 H25B 112.2 . .
C24 C25 H25B 112.2 . .
H25A C25 H25B 109.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N2 1.799(4) .
Al1 N1 1.877(2) .
Al1 N1 1.877(2) 12_655
Al1 S1 2.2274(15) .
S1 C16 1.778(4) .
N1 C7 1.340(3) .
N1 C6 1.455(3) .
N2 C21 1.387(5) .
N2 H2N 0.81(5) .
C1 C2 1.395(4) .
C1 C6 1.395(4) .
C1 C9 1.518(4) .
C2 C3 1.372(5) .
C2 H2 0.9500 .
C3 C4 1.376(5) .
C3 H3 0.9500 .
C4 C5 1.390(4) .
C4 H4 0.9500 .
C5 C6 1.409(4) .
C5 C12 1.516(4) .
C7 C8 1.395(3) .
C7 C15 1.503(4) .
C8 C7 1.395(3) 12_655
C8 H8 0.9500 .
C9 C10 1.523(5) .
C9 C11 1.541(5) .
C9 H9 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.526(5) .
C12 C14 1.533(5) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.378(5) .
C16 C21 1.406(6) .
C17 C18 1.389(6) .
C17 H17 0.9500 .
C18 C19 1.372(7) .
C18 H18 0.9500 .
C19 C20 1.383(7) .
C19 H19 0.9500 .
C20 C21 1.402(6) .
C20 H20 0.9500 .
O1 C25 1.424(3) 12_655
O1 C25 1.424(3) .
O1 C22 1.430(3) .
C22 C23 1.527(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.525(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.522(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 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
N2 Al1 S1 C16 0.0 . .
N1 Al1 S1 C16 122.56(9) . .
N1 Al1 S1 C16 -122.56(9) 12_655 .
N2 Al1 N1 C7 -108.2(2) . .
N1 Al1 N1 C7 17.0(3) 12_655 .
S1 Al1 N1 C7 142.3(2) . .
N2 Al1 N1 C6 70.5(2) . .
N1 Al1 N1 C6 -164.31(14) 12_655 .
S1 Al1 N1 C6 -39.0(2) . .
N1 Al1 N2 C21 -122.60(10) . .
N1 Al1 N2 C21 122.60(10) 12_655 .
S1 Al1 N2 C21 0.0 . .
C6 C1 C2 C3 -0.6(5) . .
C9 C1 C2 C3 179.4(3) . .
C1 C2 C3 C4 -0.4(5) . .
C2 C3 C4 C5 0.0(5) . .
C3 C4 C5 C6 1.2(5) . .
C3 C4 C5 C12 -178.2(3) . .
C2 C1 C6 C5 1.9(4) . .
C9 C1 C6 C5 -178.0(3) . .
C2 C1 C6 N1 179.9(2) . .
C9 C1 C6 N1 -0.1(4) . .
C4 C5 C6 C1 -2.2(4) . .
C12 C5 C6 C1 177.2(3) . .
C4 C5 C6 N1 179.8(3) . .
C12 C5 C6 N1 -0.8(4) . .
C7 N1 C6 C1 89.9(3) . .
Al1 N1 C6 C1 -88.9(3) . .
C7 N1 C6 C5 -92.1(3) . .
Al1 N1 C6 C5 89.1(3) . .
C6 N1 C7 C8 173.2(3) . .
Al1 N1 C7 C8 -8.2(5) . .
C6 N1 C7 C15 -6.4(4) . .
Al1 N1 C7 C15 172.3(2) . .
N1 C7 C8 C7 -6.9(8) . 12_655
C15 C7 C8 C7 172.7(4) . 12_655
C2 C1 C9 C10 -59.9(4) . .
C6 C1 C9 C10 120.1(3) . .
C2 C1 C9 C11 63.6(4) . .
C6 C1 C9 C11 -116.5(3) . .
C4 C5 C12 C13 41.4(4) . .
C6 C5 C12 C13 -138.0(3) . .
C4 C5 C12 C14 -82.8(4) . .
C6 C5 C12 C14 97.8(4) . .
Al1 S1 C16 C17 180.000(1) . .
Al1 S1 C16 C21 0.000(1) . .
C21 C16 C17 C18 0.000(2) . .
S1 C16 C17 C18 180.000(2) . .
C16 C17 C18 C19 0.000(2) . .
C17 C18 C19 C20 0.000(2) . .
C18 C19 C20 C21 0.000(2) . .
Al1 N2 C21 C20 180.000(1) . .
Al1 N2 C21 C16 0.000(2) . .
C19 C20 C21 N2 180.000(2) . .
C19 C20 C21 C16 0.000(2) . .
C17 C16 C21 N2 180.000(1) . .
S1 C16 C21 N2 0.000(1) . .
C17 C16 C21 C20 0.000(2) . .
S1 C16 C21 C20 180.000(1) . .
C25 O1 C22 C23 37(2) 12_655 .
C25 O1 C22 C23 37(2) . .
O1 C22 C23 C24 -16.6(16) . .
C22 C23 C24 C25 -5.0(15) . .
C25 O1 C25 C24 0(100) 12_655 .
C22 O1 C25 C24 -40(2) . .
C23 C24 C25 O1 24.3(14) . .
