#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/67/4306706.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_4306706
loop_
_publ_author_name
'Dirk Michalik'
'Axel Schulz'
'Alexander Villinger'
_publ_contact_author_address
;
Universität Rostock
Institut für Chemie
Abteilung für Anorganische Chemie
Albert-Einstein-Strasse 3a 
18059 Rostock
Bundesrepublik Deutschland
;
_publ_contact_author_email       axel.schulz@uni-rostock.de
_publ_contact_author_fax         '+49 (0)381/498-6382'
_publ_contact_author_name        'Axel Schulz'
_publ_contact_author_phone       '+49 (0)381/498-6400'
_publ_section_title
;
Lewis-Acid-Assisted Methyl Exchange Reactions In Silylated
Aminodichloroarsanes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11798
_journal_page_last               11806
_journal_paper_doi               10.1021/ic801526n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C27 H34 As Cl2 N Si'
_chemical_formula_sum            'C27 H34 As Cl2 N Si'
_chemical_formula_weight         546.46
_chemical_name_systematic
;
N-(trimethylsilyl)-N-[2,6-bis-(2,4,6-trimethylphenyl)phenyl]amino-dichloroarsane
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Villinger, A.'
_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                   16.150(3)
_cell_length_b                   17.950(4)
_cell_length_c                   18.470(4)
_cell_measurement_reflns_used    7091
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.758
_cell_measurement_theta_min      4.546
_cell_volume                     5354.3(19)
_computing_cell_refinement       'Bruker Apex v2.0-2'
_computing_data_collection       'Bruker Apex v2.0-2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
 ORTEP-3 (Farrugia, 1997), DIAMOND v3.0a (Brandenburg, 2005)
;
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            97966
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  0.9138
_exptl_absorpt_correction_T_min  0.5334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0312
_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)+(0.0275P)²+4.4286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                4578
_reflns_number_total             6244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801526n_si_001_4.cif
_cod_data_source_block           terntmsascl2
_cod_database_code               4306706
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
As As 0.957267(15) 0.167982(13) 0.601088(12) 0.02378(7) Uani 1 1 d . . .
Cl1 Cl 0.84059(4) 0.19045(4) 0.66142(4) 0.03868(16) Uani 1 1 d . . .
Cl2 Cl 0.99094(4) 0.07004(3) 0.66750(3) 0.03484(15) Uani 1 1 d . . .
N N 1.02006(11) 0.24571(10) 0.63386(9) 0.0194(4) Uani 1 1 d . . .
Si Si 1.02625(4) 0.27891(3) 0.72543(3) 0.02295(14) Uani 1 1 d . . .
C1 C 1.06419(13) 0.27954(12) 0.57338(11) 0.0188(4) Uani 1 1 d . . .
C2 C 1.12303(13) 0.23761(12) 0.53384(11) 0.0203(4) Uani 1 1 d . . .
C3 C 1.16609(14) 0.27170(13) 0.47732(11) 0.0245(5) Uani 1 1 d . . .
H3 H 1.2051 0.2435 0.4503 0.029 Uiso 1 1 calc R . .
C4 C 1.15315(14) 0.34559(13) 0.45977(12) 0.0257(5) Uani 1 1 d . . .
H4 H 1.1852 0.3685 0.4228 0.031 Uiso 1 1 calc R . .
C5 C 1.09326(14) 0.38604(12) 0.49632(11) 0.0235(5) Uani 1 1 d . . .
H5 H 1.0837 0.4365 0.4834 0.028 Uiso 1 1 calc R . .
C6 C 1.04661(13) 0.35382(11) 0.55206(11) 0.0192(4) Uani 1 1 d . . .
C7 C 0.97430(13) 0.39666(12) 0.58124(11) 0.0204(5) Uani 1 1 d . . .
C8 C 0.89421(14) 0.37499(12) 0.55919(12) 0.0231(5) Uani 1 1 d . . .
C9 C 0.82563(15) 0.41150(13) 0.58803(13) 0.0282(5) Uani 1 1 d . . .
H9 H 0.7718 0.3966 0.5732 0.034 Uiso 1 1 calc R . .
C10 C 0.83359(15) 0.46911(13) 0.63793(13) 0.0280(5) Uani 1 1 d . . .
C11 C 0.91307(15) 0.49378(12) 0.65360(12) 0.0263(5) Uani 1 1 d . . .
H11 H 0.9196 0.5352 0.6851 0.032 Uiso 1 1 calc R . .
C12 C 0.98379(14) 0.46022(12) 0.62499(12) 0.0230(5) Uani 1 1 d . . .
C13 C 1.13885(13) 0.15609(12) 0.54765(11) 0.0208(5) Uani 1 1 d . . .
C14 C 1.19161(14) 0.13259(13) 0.60420(12) 0.0247(5) Uani 1 1 d . . .
C15 C 1.20704(15) 0.05675(13) 0.61308(13) 0.0300(5) Uani 1 1 d . . .
H15 H 1.2426 0.0411 0.6511 0.036 Uiso 1 1 calc R . .
C16 C 1.17207(15) 0.00330(13) 0.56804(13) 0.0305(5) Uani 1 1 d . . .
C17 C 1.12231(15) 0.02731(13) 0.51157(12) 0.0283(5) Uani 1 1 d . . .
H17 H 1.0988 -0.0086 0.4799 0.034 Uiso 1 1 calc R . .
C18 C 1.10568(14) 0.10271(12) 0.49970(11) 0.0233(5) Uani 1 1 d . . .
C19 C 0.88103(15) 0.31711(13) 0.50049(13) 0.0304(5) Uani 1 1 d . . .
H19A H 0.8681 0.2690 0.5228 0.046 Uiso 1 1 calc R . .
H19B H 0.9315 0.3125 0.4714 0.046 Uiso 1 1 calc R . .
H19C H 0.8350 0.3325 0.4694 0.046 Uiso 1 1 calc R . .
C20 C 0.75799(17) 0.50343(15) 0.67290(15) 0.0431(7) Uani 1 1 d . . .
H20A H 0.7388 0.4713 0.7124 0.065 Uiso 1 1 calc R . .
H20B H 0.7139 0.5086 0.6368 0.065 Uiso 1 1 calc R . .
H20C H 0.7722 0.5526 0.6922 0.065 Uiso 1 1 calc R . .
C21 C 1.06713(15) 0.49657(13) 0.63818(14) 0.0325(6) Uani 1 1 d . . .
H21A H 1.0734 0.5396 0.6060 0.049 Uiso 1 1 calc R . .
H21B H 1.1113 0.4605 0.6284 0.049 Uiso 1 1 calc R . .
H21C H 1.0706 0.5131 0.6887 0.049 Uiso 1 1 calc R . .
C22 C 1.05518(16) 0.12447(14) 0.43413(12) 0.0315(6) Uani 1 1 d . . .
H22A H 1.0924 0.1369 0.3940 0.047 Uiso 1 1 calc R . .
H22B H 1.0209 0.1678 0.4459 0.047 Uiso 1 1 calc R . .
H22C H 1.0195 0.0828 0.4200 0.047 Uiso 1 1 calc R . .
C23 C 1.18887(18) -0.07873(14) 0.58090(16) 0.0433(7) Uani 1 1 d . . .
H23A H 1.1542 -0.1086 0.5484 0.065 Uiso 1 1 calc R . .
H23B H 1.1759 -0.0913 0.6313 0.065 Uiso 1 1 calc R . .
H23C H 1.2474 -0.0894 0.5713 0.065 Uiso 1 1 calc R . .
C24 C 1.23268(16) 0.18789(15) 0.65426(13) 0.0351(6) Uani 1 1 d . . .
H24A H 1.1947 0.2006 0.6937 0.053 Uiso 1 1 calc R . .
H24B H 1.2468 0.2331 0.6272 0.053 Uiso 1 1 calc R . .
H24C H 1.2832 0.1659 0.6744 0.053 Uiso 1 1 calc R . .
C25 C 1.12047(16) 0.33908(14) 0.73230(13) 0.0339(6) Uani 1 1 d . . .
H25A H 1.1605 0.3159 0.7652 0.051 Uiso 1 1 calc R . .
H25B H 1.1048 0.3882 0.7511 0.051 Uiso 1 1 calc R . .
H25C H 1.1455 0.3447 0.6843 0.051 Uiso 1 1 calc R . .
C26 C 1.03899(18) 0.19865(14) 0.78870(12) 0.0350(6) Uani 1 1 d . . .
H26A H 0.9890 0.1678 0.7877 0.053 Uiso 1 1 calc R . .
H26B H 1.0479 0.2173 0.8379 0.053 Uiso 1 1 calc R . .
H26C H 1.0868 0.1687 0.7737 0.053 Uiso 1 1 calc R . .
C27 C 0.93226(16) 0.33030(14) 0.75628(13) 0.0328(6) Uani 1 1 d . . .
H27A H 0.9036 0.3514 0.7142 0.049 Uiso 1 1 calc R . .
H27B H 0.9487 0.3705 0.7891 0.049 Uiso 1 1 calc R . .
H27C H 0.8951 0.2959 0.7817 0.049 Uiso 1 1 calc R . .
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
N As Cl2 106.66(6) . . ?
N As Cl1 99.53(6) . . ?
Cl2 As Cl1 94.27(3) . . ?
C1 N Si 123.80(14) . . ?
C1 N As 109.60(12) . . ?
Si N As 126.58(10) . . ?
N Si C27 113.98(10) . . ?
N Si C26 109.86(10) . . ?
C27 Si C26 106.27(12) . . ?
N Si C25 107.51(10) . . ?
C27 Si C25 110.84(12) . . ?
C26 Si C25 108.28(12) . . ?
C2 C1 C6 119.40(19) . . ?
C2 C1 N 120.15(18) . . ?
C6 C1 N 120.42(18) . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 C13 117.89(19) . . ?
C1 C2 C13 122.88(19) . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.97(19) . . ?
C5 C6 C7 118.14(19) . . ?
C1 C6 C7 122.57(19) . . ?
C12 C7 C8 119.3(2) . . ?
C12 C7 C6 122.54(19) . . ?
C8 C7 C6 117.99(19) . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 C19 118.9(2) . . ?
C7 C8 C19 121.6(2) . . ?
C10 C9 C8 122.0(2) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C11 C10 C9 117.4(2) . . ?
C11 C10 C20 121.8(2) . . ?
C9 C10 C20 120.7(2) . . ?
C10 C11 C12 122.7(2) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C7 118.6(2) . . ?
C11 C12 C21 118.7(2) . . ?
C7 C12 C21 122.6(2) . . ?
C18 C13 C14 119.4(2) . . ?
C18 C13 C2 119.27(19) . . ?
C14 C13 C2 121.16(19) . . ?
C15 C14 C13 119.1(2) . . ?
C15 C14 C24 119.4(2) . . ?
C13 C14 C24 121.4(2) . . ?
C16 C15 C14 122.1(2) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C15 118.1(2) . . ?
C17 C16 C23 121.6(2) . . ?
C15 C16 C23 120.3(2) . . ?
C16 C17 C18 122.1(2) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 119.1(2) . . ?
C17 C18 C22 118.7(2) . . ?
C13 C18 C22 122.2(2) . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C21 H21A 109.5 . . ?
C12 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C12 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si C25 H25A 109.5 . . ?
Si C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si C26 H26A 109.5 . . ?
Si C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si C27 H27A 109.5 . . ?
Si C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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
As N 1.8280(17) . ?
As Cl2 2.2116(7) . ?
As Cl1 2.2260(7) . ?
N C1 1.458(3) . ?
N Si 1.7960(18) . ?
Si C27 1.865(3) . ?
Si C26 1.866(2) . ?
Si C25 1.870(3) . ?
C1 C2 1.415(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.396(3) . ?
C2 C13 1.507(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.498(3) . ?
C7 C12 1.407(3) . ?
C7 C8 1.411(3) . ?
C8 C9 1.393(3) . ?
C8 C19 1.517(3) . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(3) . ?
C10 C20 1.512(3) . ?
C11 C12 1.395(3) . ?
C11 H11 0.9500 . ?
C12 C21 1.515(3) . ?
C13 C18 1.410(3) . ?
C13 C14 1.412(3) . ?
C14 C15 1.394(3) . ?
C14 C24 1.510(3) . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 C23 1.516(3) . ?
C17 C18 1.397(3) . ?
C17 H17 0.9500 . ?
C18 C22 1.511(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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
Cl2 As N C1 126.74(12) . . . . ?
Cl1 As N C1 -135.85(13) . . . . ?
Cl2 As N Si -54.83(13) . . . . ?
Cl1 As N Si 42.59(12) . . . . ?
C1 N Si C27 105.27(18) . . . . ?
As N Si C27 -72.96(15) . . . . ?
C1 N Si C26 -135.62(18) . . . . ?
As N Si C26 46.16(16) . . . . ?
C1 N Si C25 -18.0(2) . . . . ?
As N Si C25 163.77(13) . . . . ?
Si N C1 C2 118.75(19) . . . . ?
As N C1 C2 -62.8(2) . . . . ?
Si N C1 C6 -63.4(2) . . . . ?
As N C1 C6 115.09(18) . . . . ?
C6 C1 C2 C3 3.7(3) . . . . ?
N C1 C2 C3 -178.38(18) . . . . ?
C6 C1 C2 C13 -173.31(19) . . . . ?
N C1 C2 C13 4.6(3) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C13 C2 C3 C4 178.0(2) . . . . ?
C2 C3 C4 C5 -3.4(3) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C4 C5 C6 C1 3.1(3) . . . . ?
C4 C5 C6 C7 -170.6(2) . . . . ?
C2 C1 C6 C5 -5.6(3) . . . . ?
N C1 C6 C5 176.53(18) . . . . ?
C2 C1 C6 C7 167.76(19) . . . . ?
N C1 C6 C7 -10.1(3) . . . . ?
C5 C6 C7 C12 -72.4(3) . . . . ?
C1 C6 C7 C12 114.2(2) . . . . ?
C5 C6 C7 C8 102.9(2) . . . . ?
C1 C6 C7 C8 -70.5(3) . . . . ?
C12 C7 C8 C9 -7.6(3) . . . . ?
C6 C7 C8 C9 177.02(19) . . . . ?
C12 C7 C8 C19 167.5(2) . . . . ?
C6 C7 C8 C19 -7.9(3) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C19 C8 C9 C10 -175.0(2) . . . . ?
C8 C9 C10 C11 5.5(3) . . . . ?
C8 C9 C10 C20 -174.9(2) . . . . ?
C9 C10 C11 C12 -4.1(3) . . . . ?
C20 C10 C11 C12 176.4(2) . . . . ?
C10 C11 C12 C7 -3.1(3) . . . . ?
C10 C11 C12 C21 172.9(2) . . . . ?
C8 C7 C12 C11 8.9(3) . . . . ?
C6 C7 C12 C11 -175.90(19) . . . . ?
C8 C7 C12 C21 -167.0(2) . . . . ?
C6 C7 C12 C21 8.2(3) . . . . ?
C3 C2 C13 C18 -74.1(3) . . . . ?
C1 C2 C13 C18 103.0(2) . . . . ?
C3 C2 C13 C14 100.8(2) . . . . ?
C1 C2 C13 C14 -82.1(3) . . . . ?
C18 C13 C14 C15 -2.6(3) . . . . ?
C2 C13 C14 C15 -177.4(2) . . . . ?
C18 C13 C14 C24 176.4(2) . . . . ?
C2 C13 C14 C24 1.5(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C24 C14 C15 C16 -179.0(2) . . . . ?
C14 C15 C16 C17 1.8(3) . . . . ?
C14 C15 C16 C23 -178.4(2) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C23 C16 C17 C18 179.3(2) . . . . ?
C16 C17 C18 C13 -1.6(3) . . . . ?
C16 C17 C18 C22 176.2(2) . . . . ?
C14 C13 C18 C17 3.3(3) . . . . ?
C2 C13 C18 C17 178.3(2) . . . . ?
C14 C13 C18 C22 -174.4(2) . . . . ?
C2 C13 C18 C22 0.6(3) . . . . ?
loop_
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1 ChemSpider 30660832
