#------------------------------------------------------------------------------
#$Date: 2015-06-04 06:08:32 +0300 (Thu, 04 Jun 2015) $
#$Revision: 137795 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/30/4513079.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_4513079
loop_
_publ_author_name
'Yutronkie, Nathan J.'
'Leitch, Alicea A.'
'Korobkov, Ilia'
'Brusso, Jaclyn L.'
_publ_section_title
;
 1,2,4,6-Thiatriazinyl Radicals and Dimers: Structural and Electronic
 Tuning through Heteroaromatic Substituent Modification
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2524
_journal_paper_doi               10.1021/acs.cgd.5b00296
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C31 H27 Br5 N12 S2'
_chemical_formula_weight         1031.31
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                110.4818(16)
_cell_angle_beta                 92.7861(17)
_cell_angle_gamma                97.4104(17)
_cell_formula_units_Z            2
_cell_length_a                   9.9574(3)
_cell_length_b                   12.1849(3)
_cell_length_c                   16.3791(4)
_cell_measurement_reflns_used    7228
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.53
_cell_volume                     1836.67(9)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26792
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         1.806
_exptl_absorpt_coefficient_mu    5.627
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         9017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0347
_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)+(0.0371P)²+0.4882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6326
_reflns_number_total             9017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00296_si_003.cif
_cod_data_source_block           jb019
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_database_code               4513079
_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   0.506
_shelx_estimated_absorpt_t_max   0.528
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Br1 Br 0.75213(4) 0.53795(3) 0.64073(2) 0.05169(11) Uani 1 1 d . . .
Br2 Br 0.76457(3) -0.08555(3) 0.82908(2) 0.04823(10) Uani 1 1 d . . .
Br3 Br 1.0000 0.5000 1.0000 0.04880(13) Uani 1 2 d S . P
Br4 Br 0.85651(4) 0.30954(4) 0.89596(3) 0.06085(12) Uani 1 1 d . . .
Br5 Br 0.5000 0.0000 0.5000 0.03016(10) Uani 1 2 d S . P
Br6 Br 0.67782(3) 0.17879(3) 0.58445(2) 0.04200(9) Uani 1 1 d . . .
S1 S 0.82955(7) 0.47394(6) 0.75601(5) 0.03127(17) Uani 1 1 d . . .
S2 S 0.67975(7) -0.00511(6) 0.72211(5) 0.03192(17) Uani 1 1 d . . .
N1 N 0.9816(2) 0.5411(2) 0.78501(15) 0.0319(6) Uani 1 1 d . . .
N2 N 0.7317(2) 0.5323(2) 0.82892(15) 0.0323(6) Uani 1 1 d . . .
N3 N 0.9061(2) 0.70057(19) 0.89689(14) 0.0281(5) Uani 1 1 d . . .
N4 N 1.2331(2) 0.6667(2) 0.81546(15) 0.0318(5) Uani 1 1 d . . .
N5 N 0.5696(2) 0.6250(2) 0.95272(15) 0.0336(6) Uani 1 1 d . . .
N6 N 0.7276(2) -0.0940(2) 0.63535(15) 0.0294(5) Uani 1 1 d . . .
N7 N 0.5188(2) -0.0322(2) 0.72247(16) 0.0315(6) Uani 1 1 d . . .
N8 N 0.5143(2) -0.22206(19) 0.60962(14) 0.0252(5) Uani 1 1 d . . .
N9 N 0.8205(2) -0.2552(2) 0.50120(15) 0.0329(6) Uani 1 1 d . . .
N10 N 0.2528(2) -0.0911(2) 0.73571(15) 0.0293(5) Uani 1 1 d . . .
N11 N 0.1345(2) 0.1284(2) 0.66750(16) 0.0328(6) Uani 1 1 d . . .
N12 N 0.4210(2) 0.4137(2) 0.81546(16) 0.0355(6) Uani 1 1 d . . .
H12B H 0.4818 0.4755 0.8464 0.043 Uiso 1 1 calc R U .
C1 C 0.9996(3) 0.6498(2) 0.84813(17) 0.0258(6) Uani 1 1 d . . .
C2 C 0.7822(3) 0.6376(2) 0.88994(17) 0.0272(6) Uani 1 1 d . . .
C3 C 1.1408(3) 0.7170(2) 0.86718(17) 0.0277(6) Uani 1 1 d . . .
C4 C 1.1714(3) 0.8246(3) 0.93624(18) 0.0360(7) Uani 1 1 d . . .
H4A H 1.1041 0.8557 0.9732 0.043 Uiso 1 1 calc R U .
C5 C 1.3029(3) 0.8859(3) 0.9500(2) 0.0433(8) Uani 1 1 d . . .
H5A H 1.3269 0.9609 0.9958 0.052 Uiso 1 1 calc R U .
C6 C 1.3980(3) 0.8361(3) 0.8963(2) 0.0405(8) Uani 1 1 d . . .
H6A H 1.4888 0.8762 0.9042 0.049 Uiso 1 1 calc R U .
C7 C 1.3589(3) 0.7269(3) 0.8307(2) 0.0372(7) Uani 1 1 d . . .
H7A H 1.4254 0.6927 0.7943 0.045 Uiso 1 1 calc R U .
C8 C 0.6924(3) 0.6891(2) 0.95860(18) 0.0281(6) Uani 1 1 d . . .
C9 C 0.7373(3) 0.7971(3) 1.02598(19) 0.0355(7) Uani 1 1 d . . .
H9A H 0.8254 0.8395 1.0288 0.043 Uiso 1 1 calc R U .
C10 C 0.6499(3) 0.8417(3) 1.08924(19) 0.0394(7) Uani 1 1 d . . .
H10A H 0.6770 0.9156 1.1358 0.047 Uiso 1 1 calc R U .
C11 C 0.5248(3) 0.7773(3) 1.08302(19) 0.0389(7) Uani 1 1 d . . .
H11A H 0.4628 0.8059 1.1249 0.047 Uiso 1 1 calc R U .
C12 C 0.4896(3) 0.6697(3) 1.0149(2) 0.0403(7) Uani 1 1 d . . .
H12A H 0.4030 0.6249 1.0122 0.048 Uiso 1 1 calc R U .
C13 C 0.6421(3) -0.1930(2) 0.59240(17) 0.0241(6) Uani 1 1 d . . .
C14 C 0.6904(3) -0.2812(2) 0.51520(17) 0.0242(6) Uani 1 1 d . . .
C15 C 0.6047(3) -0.3829(2) 0.46412(18) 0.0324(7) Uani 1 1 d . . .
H15A H 0.5131 -0.3974 0.4763 0.039 Uiso 1 1 calc R U .
C16 C 0.6552(3) -0.4633(3) 0.3947(2) 0.0428(8) Uani 1 1 d . . .
H16A H 0.5987 -0.5345 0.3585 0.051 Uiso 1 1 calc R U .
C17 C 0.7875(3) -0.4395(3) 0.3785(2) 0.0409(8) Uani 1 1 d . . .
H17A H 0.8246 -0.4935 0.3312 0.049 Uiso 1 1 calc R U .
C18 C 0.8650(3) -0.3352(3) 0.4329(2) 0.0398(8) Uani 1 1 d . . .
H18A H 0.9564 -0.3187 0.4211 0.048 Uiso 1 1 calc R U .
C19 C 0.4570(3) -0.1386(2) 0.66784(17) 0.0260(6) Uani 1 1 d . . .
C20 C 0.3082(3) -0.1678(2) 0.67077(17) 0.0245(6) Uani 1 1 d . . .
C21 C 0.2332(3) -0.2687(2) 0.60830(18) 0.0294(6) Uani 1 1 d . . .
H21A H 0.2757 -0.3203 0.5627 0.035 Uiso 1 1 calc R U .
C22 C 0.0947(3) -0.2921(3) 0.61403(19) 0.0344(7) Uani 1 1 d . . .
H22A H 0.0408 -0.3611 0.5728 0.041 Uiso 1 1 calc R U .
C23 C 0.0365(3) -0.2147(3) 0.6797(2) 0.0364(7) Uani 1 1 d . . .
H23A H -0.0584 -0.2282 0.6845 0.044 Uiso 1 1 calc R U .
C24 C 0.1199(3) -0.1162(3) 0.73904(19) 0.0338(7) Uani 1 1 d . . .
H24A H 0.0793 -0.0633 0.7850 0.041 Uiso 1 1 calc R U .
C25 C 0.2279(3) 0.2206(2) 0.71612(19) 0.0284(6) Uani 1 1 d . . .
C26 C 0.3660(3) 0.2305(3) 0.69820(19) 0.0324(7) Uani 1 1 d . . .
H26A H 0.3944 0.1699 0.6508 0.039 Uiso 1 1 calc R U .
C27 C 0.4570(3) 0.3250(3) 0.74779(19) 0.0356(7) Uani 1 1 d . . .
H27A H 0.5491 0.3295 0.7348 0.043 Uiso 1 1 calc R U .
C28 C 0.2915(3) 0.4067(3) 0.8350(2) 0.0359(7) Uani 1 1 d . . .
H28A H 0.2671 0.4690 0.8831 0.043 Uiso 1 1 calc R U .
C29 C 0.1947(3) 0.3141(3) 0.7888(2) 0.0342(7) Uani 1 1 d . . .
H29A H 0.1043 0.3116 0.8050 0.041 Uiso 1 1 calc R U .
C30 C 0.1666(3) 0.0355(3) 0.5899(2) 0.0364(7) Uani 1 1 d . . .
H30A H 0.2643 0.0489 0.5842 0.055 Uiso 1 1 calc R U .
H30B H 0.1152 0.0371 0.5378 0.055 Uiso 1 1 calc R U .
H30C H 0.1417 -0.0419 0.5953 0.055 Uiso 1 1 calc R U .
C31 C -0.0074(3) 0.1234(3) 0.6871(3) 0.0562(10) Uani 1 1 d . . .
H31A H -0.0150 0.1895 0.7411 0.084 Uiso 1 1 calc R U .
H31B H -0.0382 0.0482 0.6946 0.084 Uiso 1 1 calc R U .
H31C H -0.0641 0.1292 0.6386 0.084 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'
S S 0.1246 0.1234 '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'
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
Br4 Br3 Br4 180.0 2_767 .
Br6 Br5 Br6 180.0 . 2_656
N1 S1 N2 110.36(12) . .
N1 S1 Br1 104.02(10) . .
N2 S1 Br1 100.15(9) . .
N6 S2 N7 110.49(12) . .
N6 S2 Br2 99.62(9) . .
N7 S2 Br2 102.48(10) . .
C1 N1 S1 116.99(19) . .
C2 N2 S1 116.7(2) . .
C1 N3 C2 119.2(2) . .
C7 N4 C3 117.1(2) . .
C12 N5 C8 117.0(2) . .
C13 N6 S2 116.61(18) . .
C19 N7 S2 116.33(18) . .
C19 N8 C13 118.5(2) . .
C18 N9 C14 116.0(3) . .
C24 N10 C20 116.9(2) . .
C25 N11 C30 122.1(2) . .
C25 N11 C31 120.1(3) . .
C30 N11 C31 117.6(2) . .
C28 N12 C27 119.3(2) . .
N3 C1 N1 126.7(2) . .
N3 C1 C3 117.1(2) . .
N1 C1 C3 116.1(2) . .
N2 C2 N3 127.1(3) . .
N2 C2 C8 116.3(2) . .
N3 C2 C8 116.6(2) . .
N4 C3 C4 123.4(3) . .
N4 C3 C1 116.5(2) . .
C4 C3 C1 120.1(3) . .
C5 C4 C3 118.2(3) . .
C6 C5 C4 119.0(3) . .
C5 C6 C7 118.6(3) . .
N4 C7 C6 123.7(3) . .
N5 C8 C9 122.9(3) . .
N5 C8 C2 116.7(2) . .
C9 C8 C2 120.5(3) . .
C10 C9 C8 118.5(3) . .
C11 C10 C9 118.7(3) . .
C10 C11 C12 118.9(3) . .
N5 C12 C11 124.0(3) . .
N6 C13 N8 127.1(2) . .
N6 C13 C14 117.0(2) . .
N8 C13 C14 115.9(2) . .
N9 C14 C15 123.8(2) . .
N9 C14 C13 115.8(2) . .
C15 C14 C13 120.4(2) . .
C14 C15 C16 118.3(3) . .
C17 C16 C15 119.5(3) . .
C18 C17 C16 118.0(3) . .
N9 C18 C17 124.5(3) . .
N7 C19 N8 127.1(2) . .
N7 C19 C20 117.0(2) . .
N8 C19 C20 115.9(2) . .
N10 C20 C21 123.2(2) . .
N10 C20 C19 116.3(2) . .
C21 C20 C19 120.5(2) . .
C22 C21 C20 118.3(3) . .
C23 C22 C21 119.3(3) . .
C22 C23 C24 118.2(3) . .
N10 C24 C23 124.2(3) . .
N11 C25 C29 122.0(3) . .
N11 C25 C26 122.0(3) . .
C29 C25 C26 116.0(3) . .
C27 C26 C25 120.6(3) . .
C26 C27 N12 121.8(3) . .
N12 C28 C29 122.3(3) . .
C28 C29 C25 120.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 S1 2.4109(8) .
Br2 S2 2.4525(9) .
Br3 Br4 2.5439(4) 2_767
Br3 Br4 2.5439(4) .
Br5 Br6 2.5402(3) .
Br5 Br6 2.5402(3) 2_656
S1 N1 1.589(2) .
S1 N2 1.606(2) .
S2 N6 1.594(2) .
S2 N7 1.594(2) .
N1 C1 1.348(3) .
N2 C2 1.337(3) .
N3 C1 1.328(3) .
N3 C2 1.343(3) .
N4 C7 1.332(4) .
N4 C3 1.340(4) .
N5 C12 1.331(4) .
N5 C8 1.343(3) .
N6 C13 1.326(3) .
N7 C19 1.337(3) .
N8 C19 1.339(3) .
N8 C13 1.346(3) .
N9 C18 1.340(4) .
N9 C14 1.343(3) .
N10 C24 1.327(3) .
N10 C20 1.343(3) .
N11 C25 1.339(4) .
N11 C30 1.458(4) .
N11 C31 1.463(4) .
N12 C28 1.344(4) .
N12 C27 1.351(4) .
C1 C3 1.492(4) .
C2 C8 1.485(4) .
C3 C4 1.385(4) .
C4 C5 1.387(4) .
C5 C6 1.377(4) .
C6 C7 1.379(4) .
C8 C9 1.390(4) .
C9 C10 1.393(4) .
C10 C11 1.363(4) .
C11 C12 1.380(4) .
C13 C14 1.492(4) .
C14 C15 1.378(4) .
C15 C16 1.382(4) .
C16 C17 1.371(4) .
C17 C18 1.376(4) .
C19 C20 1.486(4) .
C20 C21 1.387(4) .
C21 C22 1.386(4) .
C22 C23 1.369(4) .
C23 C24 1.387(4) .
C25 C29 1.418(4) .
C25 C26 1.419(4) .
C26 C27 1.346(4) .
C28 C29 1.352(4) .
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
N2 S1 N1 C1 -17.9(3)
Br1 S1 N1 C1 88.8(2)
N1 S1 N2 C2 13.5(3)
Br1 S1 N2 C2 -95.7(2)
N7 S2 N6 C13 -19.2(3)
Br2 S2 N6 C13 88.1(2)
N6 S2 N7 C19 18.1(3)
Br2 S2 N7 C19 -87.3(2)
C2 N3 C1 N1 5.7(4)
C2 N3 C1 C3 -171.5(2)
S1 N1 C1 N3 9.5(4)
S1 N1 C1 C3 -173.21(19)
S1 N2 C2 N3 0.3(4)
S1 N2 C2 C8 -178.24(19)
C1 N3 C2 N2 -11.2(4)
C1 N3 C2 C8 167.3(2)
C7 N4 C3 C4 -2.4(4)
C7 N4 C3 C1 178.7(2)
N3 C1 C3 N4 -177.7(2)
N1 C1 C3 N4 4.8(4)
N3 C1 C3 C4 3.4(4)
N1 C1 C3 C4 -174.2(3)
N4 C3 C4 C5 3.0(5)
C1 C3 C4 C5 -178.1(3)
C3 C4 C5 C6 -1.6(5)
C4 C5 C6 C7 -0.1(5)
C3 N4 C7 C6 0.4(4)
C5 C6 C7 N4 0.8(5)
C12 N5 C8 C9 0.3(4)
C12 N5 C8 C2 178.9(3)
N2 C2 C8 N5 0.0(4)
N3 C2 C8 N5 -178.7(2)
N2 C2 C8 C9 178.5(3)
N3 C2 C8 C9 -0.1(4)
N5 C8 C9 C10 -1.2(4)
C2 C8 C9 C10 -179.6(3)
C8 C9 C10 C11 0.6(5)
C9 C10 C11 C12 0.7(5)
C8 N5 C12 C11 1.1(5)
C10 C11 C12 N5 -1.6(5)
S2 N6 C13 N8 6.3(4)
S2 N6 C13 C14 -175.23(18)
C19 N8 C13 N6 10.0(4)
C19 N8 C13 C14 -168.4(2)
C18 N9 C14 C15 0.1(4)
C18 N9 C14 C13 178.9(2)
N6 C13 C14 N9 5.1(4)
N8 C13 C14 N9 -176.3(2)
N6 C13 C14 C15 -176.1(3)
N8 C13 C14 C15 2.5(4)
N9 C14 C15 C16 0.3(4)
C13 C14 C15 C16 -178.4(3)
C14 C15 C16 C17 -0.4(5)
C15 C16 C17 C18 -0.1(5)
C14 N9 C18 C17 -0.6(4)
C16 C17 C18 N9 0.6(5)
S2 N7 C19 N8 -3.9(4)
S2 N7 C19 C20 176.78(19)
C13 N8 C19 N7 -11.4(4)
C13 N8 C19 C20 168.0(2)
C24 N10 C20 C21 0.8(4)
C24 N10 C20 C19 180.0(2)
N7 C19 C20 N10 -8.2(4)
N8 C19 C20 N10 172.4(2)
N7 C19 C20 C21 171.0(3)
N8 C19 C20 C21 -8.4(4)
N10 C20 C21 C22 -1.0(4)
C19 C20 C21 C22 179.9(3)
C20 C21 C22 C23 1.0(4)
C21 C22 C23 C24 -1.0(4)
C20 N10 C24 C23 -0.7(4)
C22 C23 C24 N10 0.8(5)
C30 N11 C25 C29 176.5(3)
C31 N11 C25 C29 1.7(4)
C30 N11 C25 C26 -3.7(4)
C31 N11 C25 C26 -178.5(3)
N11 C25 C26 C27 179.3(3)
C29 C25 C26 C27 -0.9(4)
C25 C26 C27 N12 -0.5(5)
C28 N12 C27 C26 1.3(5)
C27 N12 C28 C29 -0.6(5)
N12 C28 C29 C25 -0.8(5)
N11 C25 C29 C28 -178.7(3)
C26 C25 C29 C28 1.5(4)
