#------------------------------------------------------------------------------
#$Date: 2015-09-26 05:21:26 +0300 (Sat, 26 Sep 2015) $
#$Revision: 158352 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/10/2241098.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2241098
loop_
_publ_author_name
'Rais, Eduard'
'Flörke, Ulrich'
'Wilhelm, René'
_publ_section_title
;
 Crystal structure of
 tris(1,3-dimesityl-4,5-dihydro-1H-imidazol-3-ium)
 tetrabromidocobaltate(II) bromide chloroform hexasolvate
;
_journal_coeditor_code           NR2061
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m177
_journal_page_last               m178
_journal_paper_doi               10.1107/S2056989015016254
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C21 H27 N2)3 [Co Br4] Br, 6C H Cl3'
_chemical_formula_moiety
'3(C21 H27 N2 +), Br4 Co 2-, Br -, 6(C H Cl3)'
_chemical_formula_sum            'C69 H87 Br5 Cl18 Co N6'
_chemical_formula_weight         2097.02
_chemical_name_systematic
;
Tris(1,3-dimesityl-4,5-dihydro-1H-imidazol-3-ium)
tetrabromidocobaltate(II)
bromide chloroform hexasolvate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.0535(14)
_cell_length_b                   16.0535(14)
_cell_length_c                   61.790(12)
_cell_measurement_reflns_used    4234
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      19.70
_cell_measurement_theta_min      2.53
_cell_volume                     13791(3)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'φ and 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  0.0770
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       81
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_number            41734
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         1.606
_exptl_absorpt_coefficient_mu    2.923
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       prism
_exptl_crystal_F_000             6306
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.645
_refine_ls_abs_structure_details
;
Flack (1983), 1821 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.020(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         7309
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.789
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0399
_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)+(0.0298P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                4427
_reflns_number_total             7309
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nr2061sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        13791(4)
_cod_database_code               2241098
_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   0.566
_shelx_estimated_absorpt_t_max   0.593
_shelxl_version_number           .2013
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Co Co1 0.6667 0.3333 0.91225(2) 0.0290(3) Uani d 1
Br Br1 0.77035(4) 0.49648(5) 0.92389(2) 0.04336(19) Uani d 1
Br Br2 0.6667 0.3333 0.87362(2) 0.0630(4) Uani d 1
Br Br3 0.3333 0.6667 0.91594(3) 0.0524(4) Uani d 1
N N1 0.4682(3) -0.0461(3) 0.90279(8) 0.0296(12) Uani d 1
N N2 0.4612(3) -0.0455(3) 0.93802(8) 0.0281(12) Uani d 1
C C1 0.4610(4) -0.0918(4) 0.92081(10) 0.0292(14) Uani d 1
H H1A 0.4561 -0.1533 0.9213 0.035 Uiso calc 1
C C2 0.4754(4) 0.0476(4) 0.90750(10) 0.0338(16) Uani d 1
H H2A 0.4225 0.0526 0.9005 0.041 Uiso calc 1
H H2B 0.5378 0.1017 0.9026 0.041 Uiso calc 1
C C3 0.4669(4) 0.0462(4) 0.93224(9) 0.0270(14) Uani d 1
H H3A 0.5239 0.1015 0.9389 0.032 Uiso calc 1
H H3B 0.4082 0.0472 0.9368 0.032 Uiso calc 1
C C4 0.4725(4) -0.0782(4) 0.88091(10) 0.0319(15) Uani d 1
C C5 0.5614(5) -0.0511(5) 0.87196(13) 0.049(2) Uani d 1
C C6 0.5625(6) -0.0800(5) 0.85046(12) 0.055(2) Uani d 1
H H6A 0.6222 -0.0621 0.8437 0.065 Uiso calc 1
C C7 0.4769(7) -0.1346(6) 0.83901(12) 0.054(2) Uani d 1
C C8 0.3921(6) -0.1592(5) 0.84898(11) 0.0464(18) Uani d 1
H H8A 0.3340 -0.1964 0.8412 0.056 Uiso calc 1
C C9 0.3867(5) -0.1327(4) 0.86980(11) 0.0375(16) Uani d 1
C C10 0.6534(5) 0.0048(6) 0.88517(16) 0.087(3) Uani d 1
H H10A 0.6525 -0.0346 0.8974 0.130 Uiso calc 1
H H10B 0.6577 0.0641 0.8907 0.130 Uiso calc 1
H H10C 0.7092 0.0210 0.8760 0.130 Uiso calc 1
C C11 0.4845(7) -0.1602(6) 0.81586(12) 0.080(3) Uani d 1
H H11A 0.5414 -0.1673 0.8143 0.120 Uiso calc 1
H H11B 0.4902 -0.1090 0.8062 0.120 Uiso calc 1
H H11C 0.4268 -0.2209 0.8120 0.120 Uiso calc 1
C C12 0.2910(5) -0.1610(5) 0.87956(12) 0.0503(19) Uani d 1
H H12A 0.2405 -0.1947 0.8687 0.075 Uiso calc 1
H H12B 0.2902 -0.1032 0.8844 0.075 Uiso calc 1
H H12C 0.2795 -0.2035 0.8919 0.075 Uiso calc 1
C C13 0.4495(4) -0.0797(4) 0.96013(10) 0.0293(14) Uani d 1
C C14 0.5308(4) -0.0439(4) 0.97348(11) 0.0356(16) Uani d 1
C C15 0.5164(5) -0.0718(4) 0.99472(11) 0.0395(17) Uani d 1
H H15A 0.5707 -0.0479 1.0040 0.047 Uiso calc 1
C C16 0.4255(5) -0.1339(4) 1.00332(11) 0.0403(17) Uani d 1
C C17 0.3468(5) -0.1667(5) 0.98966(12) 0.0454(19) Uani d 1
H H17A 0.2845 -0.2091 0.9953 0.055 Uiso calc 1
C C18 0.3559(5) -0.1394(4) 0.96770(12) 0.0378(16) Uani d 1
C C19 0.6300(4) 0.0195(5) 0.96462(11) 0.0487(19) Uani d 1
H H19A 0.6332 0.0760 0.9577 0.073 Uiso calc 1
H H19B 0.6447 -0.0163 0.9539 0.073 Uiso calc 1
H H19C 0.6769 0.0403 0.9764 0.073 Uiso calc 1
C C20 0.4143(6) -0.1603(5) 1.02691(12) 0.059(2) Uani d 1
H H20A 0.4242 -0.2153 1.0290 0.089 Uiso calc 1
H H20B 0.3495 -0.1774 1.0317 0.089 Uiso calc 1
H H20C 0.4620 -0.1054 1.0354 0.089 Uiso calc 1
C C21 0.2699(4) -0.1763(5) 0.95317(12) 0.0503(19) Uani d 1
H H21A 0.2725 -0.2195 0.9423 0.076 Uiso calc 1
H H21B 0.2698 -0.1221 0.9459 0.076 Uiso calc 1
H H21C 0.2111 -0.2116 0.9618 0.076 Uiso calc 1
C C100 0.8893(6) 0.1327(6) 0.92865(13) 0.070(3) Uani d 1
H H10 0.8362 0.1455 0.9248 0.084 Uiso calc 1
Cl Cl11 0.91290(19) 0.1546(2) 0.95548(4) 0.0938(8) Uani d 1
Cl Cl12 0.8521(2) 0.0149(2) 0.92250(7) 0.1562(18) Uani d 1
Cl Cl13 0.9911(3) 0.2121(2) 0.91398(5) 0.1293(12) Uani d 1
C C200 0.0704(6) 0.8507(6) 0.01629(18) 0.091(3) Uani d 1
H H20 0.0749 0.9066 0.0245 0.109 Uiso calc 1
Cl Cl21 0.1365(2) 0.8900(2) -0.00698(6) 0.1410(14) Uani d 1
Cl Cl22 0.11836(19) 0.7912(2) 0.03238(5) 0.1032(9) Uani d 1
Cl Cl23 -0.05036(16) 0.76626(15) 0.01124(4) 0.0790(7) Uani d 1
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br2 Co1 Br1 . . 107.39(4) y
Br2 Co1 Br1 . 3_665 107.39(4) ?
Br1 Co1 Br1 . 3_665 111.47(4) y
Br2 Co1 Br1 . 2_655 107.39(4) ?
Br1 Co1 Br1 . 2_655 111.47(4) ?
Br1 Co1 Br1 3_665 2_655 111.47(4) ?
C1 N1 C4 . . 126.6(5) ?
C1 N1 C2 . . 110.1(5) y
C4 N1 C2 . . 123.2(5) ?
C1 N2 C13 . . 126.4(5) ?
C1 N2 C3 . . 110.8(5) y
C13 N2 C3 . . 122.6(5) ?
N2 C1 N1 . . 113.7(5) y
N2 C1 H1A . . 123.1 ?
N1 C1 H1A . . 123.1 ?
N1 C2 C3 . . 102.7(5) y
N1 C2 H2A . . 111.2 ?
C3 C2 H2A . . 111.2 ?
N1 C2 H2B . . 111.2 ?
C3 C2 H2B . . 111.2 ?
H2A C2 H2B . . 109.1 ?
N2 C3 C2 . . 102.5(4) y
N2 C3 H3A . . 111.3 ?
C2 C3 H3A . . 111.3 ?
N2 C3 H3B . . 111.3 ?
C2 C3 H3B . . 111.3 ?
H3A C3 H3B . . 109.2 ?
C5 C4 C9 . . 122.9(6) ?
C5 C4 N1 . . 118.9(6) ?
C9 C4 N1 . . 118.2(5) ?
C4 C5 C6 . . 117.0(7) ?
C4 C5 C10 . . 121.0(7) ?
C6 C5 C10 . . 122.0(7) ?
C7 C6 C5 . . 120.9(7) ?
C7 C6 H6A . . 119.5 ?
C5 C6 H6A . . 119.5 ?
C8 C7 C6 . . 118.7(7) ?
C8 C7 C11 . . 123.7(8) ?
C6 C7 C11 . . 117.5(8) ?
C7 C8 C9 . . 123.0(7) ?
C7 C8 H8A . . 118.5 ?
C9 C8 H8A . . 118.5 ?
C8 C9 C4 . . 117.6(6) ?
C8 C9 C12 . . 119.9(6) ?
C4 C9 C12 . . 122.5(6) ?
C5 C10 H10A . . 109.5 ?
C5 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C5 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C7 C11 H11A . . 109.5 ?
C7 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C7 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C9 C12 H12A . . 109.5 ?
C9 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C9 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C18 C13 C14 . . 123.0(6) ?
C18 C13 N2 . . 117.9(5) ?
C14 C13 N2 . . 118.8(5) ?
C15 C14 C13 . . 117.4(6) ?
C15 C14 C19 . . 121.4(6) ?
C13 C14 C19 . . 121.2(6) ?
C14 C15 C16 . . 123.0(6) ?
C14 C15 H15A . . 118.5 ?
C16 C15 H15A . . 118.5 ?
C17 C16 C15 . . 117.9(6) ?
C17 C16 C20 . . 121.7(6) ?
C15 C16 C20 . . 120.3(7) ?
C16 C17 C18 . . 122.3(6) ?
C16 C17 H17A . . 118.9 ?
C18 C17 H17A . . 118.9 ?
C13 C18 C17 . . 116.4(6) ?
C13 C18 C21 . . 122.2(6) ?
C17 C18 C21 . . 121.4(6) ?
C14 C19 H19A . . 109.5 ?
C14 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C14 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C16 C20 H20A . . 109.5 ?
C16 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C16 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C18 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C18 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
Cl11 C100 Cl12 . . 111.3(5) ?
Cl11 C100 Cl13 . . 109.0(5) ?
Cl12 C100 Cl13 . . 112.0(5) ?
Cl11 C100 H10 . . 108.1 ?
Cl12 C100 H10 . . 108.1 ?
Cl13 C100 H10 . . 108.1 ?
Cl21 C200 Cl23 . . 112.2(6) ?
Cl21 C200 Cl22 . . 108.1(5) ?
Cl23 C200 Cl22 . . 106.8(5) ?
Cl21 C200 H20 . . 109.9 ?
Cl23 C200 H20 . . 109.9 ?
Cl22 C200 H20 . . 109.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 Br2 . 2.387(2) y
Co1 Br1 . 2.4057(8) y
Co1 Br1 3_665 2.4057(8) ?
Co1 Br1 2_655 2.4057(8) ?
N1 C1 . 1.307(7) y
N1 C4 . 1.460(7) y
N1 C2 . 1.479(7) y
N2 C1 . 1.297(7) y
N2 C13 . 1.449(7) y
N2 C3 . 1.472(7) y
C1 H1A . 0.9500 ?
C2 C3 . 1.534(8) y
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 C5 . 1.383(9) ?
C4 C9 . 1.389(8) ?
C5 C6 . 1.410(10) ?
C5 C10 . 1.525(10) ?
C6 C7 . 1.397(10) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.360(10) ?
C7 C11 . 1.510(10) ?
C8 C9 . 1.371(9) ?
C8 H8A . 0.9500 ?
C9 C12 . 1.494(9) ?
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 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C18 . 1.397(8) ?
C13 C14 . 1.402(8) ?
C14 C15 . 1.368(8) ?
C14 C19 . 1.500(8) ?
C15 C16 . 1.397(9) ?
C15 H15A . 0.9500 ?
C16 C17 . 1.386(10) ?
C16 C20 . 1.504(9) ?
C17 C18 . 1.411(9) ?
C17 H17A . 0.9500 ?
C18 C21 . 1.499(9) ?
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 ?
C100 Cl11 . 1.698(8) ?
C100 Cl12 . 1.716(8) ?
C100 Cl13 . 1.741(9) ?
C100 H10 . 1.0000 ?
C200 Cl21 . 1.709(10) ?
C200 Cl23 . 1.751(9) ?
C200 Cl22 . 1.797(11) ?
C200 H20 . 1.0000 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1 H1A Br3 1_545 0.95 2.58 3.373(4) 141.3
C100 H10 Br1 3_665 1.00 2.71 3.668(5) 160.7
C200 H20 Br2 16_563 1.00 2.54 3.454(6) 151.7
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
C13 N2 C1 N1 176.7(5)
C3 N2 C1 N1 1.7(7)
C4 N1 C1 N2 178.3(5)
C2 N1 C1 N2 0.4(7)
C1 N1 C2 C3 -2.2(6)
C4 N1 C2 C3 179.9(5)
C1 N2 C3 C2 -2.9(6)
C13 N2 C3 C2 -178.1(5)
N1 C2 C3 N2 2.8(5)
C1 N1 C4 C5 -91.4(7)
C2 N1 C4 C5 86.2(7)
C1 N1 C4 C9 90.3(7)
C2 N1 C4 C9 -92.1(7)
C9 C4 C5 C6 1.1(9)
N1 C4 C5 C6 -177.2(5)
C9 C4 C5 C10 -177.1(7)
N1 C4 C5 C10 4.6(10)
C4 C5 C6 C7 -0.8(10)
C10 C5 C6 C7 177.3(7)
C5 C6 C7 C8 0.3(10)
C5 C6 C7 C11 178.3(6)
C6 C7 C8 C9 0.1(11)
C11 C7 C8 C9 -177.8(6)
C7 C8 C9 C4 0.1(10)
C7 C8 C9 C12 178.9(6)
C5 C4 C9 C8 -0.7(9)
N1 C4 C9 C8 177.6(5)
C5 C4 C9 C12 -179.5(6)
N1 C4 C9 C12 -1.2(9)
C1 N2 C13 C18 -82.7(7)
C3 N2 C13 C18 91.8(7)
C1 N2 C13 C14 103.6(7)
C3 N2 C13 C14 -81.9(7)
C18 C13 C14 C15 1.8(9)
N2 C13 C14 C15 175.0(5)
C18 C13 C14 C19 179.6(6)
N2 C13 C14 C19 -7.1(9)
C13 C14 C15 C16 0.5(9)
C19 C14 C15 C16 -177.3(6)
C14 C15 C16 C17 -1.3(10)
C14 C15 C16 C20 -178.8(6)
C15 C16 C17 C18 -0.1(9)
C20 C16 C17 C18 177.3(6)
C14 C13 C18 C17 -3.0(9)
N2 C13 C18 C17 -176.4(5)
C14 C13 C18 C21 179.7(6)
N2 C13 C18 C21 6.3(9)
C16 C17 C18 C13 2.2(9)
C16 C17 C18 C21 179.5(6)

_cod_database_fobs_code 2241098
