#------------------------------------------------------------------------------
#$Date: 2020-01-04 05:10:17 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/72/4517203.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_4517203
loop_
_publ_author_name
'Botes, Delbert S.'
'Khorasani, Sanaz'
'Duminy, Welni'
'Levendis, Demetrius C.'
'Fernandes, Manuel A.'
_publ_section_title
;
 Supramolecular Inhibition of [4 + 2] Diels--Alder Reactions in
 Charge-Transfer Crystals
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              291
_journal_paper_doi               10.1021/acs.cgd.9b01167
_journal_volume                  20
_journal_year                    2019
_chemical_formula_moiety         'C22 H14 N2 O4 S2, C14 H9 Br'
_chemical_formula_sum            'C36 H23 Br N2 O4 S2'
_chemical_formula_weight         691.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-08-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                108.447(2)
_cell_angle_beta                 97.354(2)
_cell_angle_gamma                90.644(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7763(3)
_cell_length_b                   11.4782(4)
_cell_length_c                   13.9099(4)
_cell_measurement_reflns_used    3830
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.74
_cell_volume                     1466.28(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0692
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22462
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.558
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_T_max  0.8969
_exptl_absorpt_correction_T_min  0.7670
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'Face indexed absorption corrections done with XPREP'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.104
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0388
_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)+(0.0174P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4165
_reflns_number_total             6408
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Botes_CGD.cif
_cod_data_source_block           17db18_db9brblock2_0a
_cod_depositor_comments
'Adding full bibliography for 4517199--4517212.cif.'
_cod_database_code               4517203
_shelx_shelxl_version_number     2018/3
_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_max   0.852
_shelx_estimated_absorpt_t_min   0.712
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Br1 Br -0.00581(3) 0.34155(3) 0.37670(2) 0.02973(9) Uani 1 1 d .
C23 C 0.1452(3) 0.2823(2) 0.44449(19) 0.0239(6) Uani 1 1 d .
C24 C 0.1407(3) 0.2869(2) 0.54602(18) 0.0189(6) Uani 1 1 d .
C25 C 0.0316(3) 0.3366(2) 0.60280(18) 0.0225(6) Uani 1 1 d .
H25 H -0.044638 0.367772 0.570868 0.027 Uiso 1 1 calc R
C26 C 0.0341(3) 0.3402(2) 0.70142(19) 0.0262(7) Uani 1 1 d .
H26 H -0.039712 0.373973 0.737754 0.031 Uiso 1 1 calc R
C27 C 0.1457(3) 0.2942(2) 0.75013(19) 0.0286(7) Uani 1 1 d .
H27 H 0.146545 0.297595 0.819333 0.034 Uiso 1 1 calc R
C28 C 0.2521(3) 0.2451(2) 0.69998(18) 0.0246(6) Uani 1 1 d .
H28 H 0.326101 0.213975 0.734212 0.030 Uiso 1 1 calc R
C29 C 0.2541(3) 0.2396(2) 0.59614(18) 0.0222(6) Uani 1 1 d .
C30 C 0.3633(3) 0.1913(2) 0.54363(19) 0.0275(7) Uani 1 1 d .
H30 H 0.436981 0.158957 0.577088 0.033 Uiso 1 1 calc R
C31 C 0.3676(3) 0.1891(2) 0.44324(19) 0.0237(6) Uani 1 1 d .
C32 C 0.4816(3) 0.1449(2) 0.3920(2) 0.0304(7) Uani 1 1 d .
H32 H 0.553913 0.110482 0.424916 0.037 Uiso 1 1 calc R
C33 C 0.4905(3) 0.1504(2) 0.2966(2) 0.0337(7) Uani 1 1 d .
H33 H 0.569258 0.122083 0.264235 0.040 Uiso 1 1 calc R
C34 C 0.3820(3) 0.1983(2) 0.2462(2) 0.0302(7) Uani 1 1 d .
H34 H 0.388462 0.202153 0.179699 0.036 Uiso 1 1 calc R
C35 C 0.2685(3) 0.2392(2) 0.29086(19) 0.0266(7) Uani 1 1 d .
H35 H 0.195958 0.269403 0.254547 0.032 Uiso 1 1 calc R
C36 C 0.2564(3) 0.2375(2) 0.39181(19) 0.0216(6) Uani 1 1 d .
C1 C 0.5663(3) 0.4751(2) 0.40783(17) 0.0185(6) Uani 1 1 d .
C2 C 0.6138(3) 0.4547(2) 0.30572(19) 0.0227(6) Uani 1 1 d .
C3 C 0.3990(3) 0.5315(2) 0.30171(19) 0.0231(6) Uani 1 1 d .
C4 C 0.4422(3) 0.5210(2) 0.40552(18) 0.0200(6) Uani 1 1 d .
C5 C 0.5089(3) 0.4829(2) 0.13943(18) 0.0279(7) Uani 1 1 d .
H5A H 0.605010 0.494342 0.127428 0.033 Uiso 1 1 calc R
H5B H 0.455038 0.548731 0.123763 0.033 Uiso 1 1 calc R
C6 C 0.4480(3) 0.3591(2) 0.06847(17) 0.0226(6) Uani 1 1 d .
C7 C 0.5335(3) 0.2651(2) 0.03117(19) 0.0297(7) Uani 1 1 d .
H7 H 0.630821 0.279264 0.048642 0.036 Uiso 1 1 calc R
C8 C 0.4787(3) 0.1504(3) -0.0314(2) 0.0380(8) Uani 1 1 d .
H8 H 0.538216 0.086584 -0.057612 0.046 Uiso 1 1 calc R
C9 C 0.3371(3) 0.1292(3) -0.0557(2) 0.0366(8) Uani 1 1 d .
H9 H 0.299061 0.050445 -0.098295 0.044 Uiso 1 1 calc R
C10 C 0.2516(3) 0.2214(3) -0.0185(2) 0.0344(8) Uani 1 1 d .
H10 H 0.154390 0.206230 -0.035159 0.041 Uiso 1 1 calc R
C11 C 0.3053(3) 0.3362(3) 0.04293(19) 0.0293(7) Uani 1 1 d .
H11 H 0.245044 0.399822 0.067939 0.035 Uiso 1 1 calc R
N1 N 0.5082(2) 0.49361(18) 0.24729(15) 0.0231(5) Uani 1 1 d .
O1 O 0.71915(19) 0.41306(16) 0.27809(12) 0.0307(5) Uani 1 1 d .
O2 O 0.29078(19) 0.56473(16) 0.27043(13) 0.0321(5) Uani 1 1 d .
S1 S 0.67084(7) 0.43529(6) 0.50330(5) 0.02447(17) Uani 1 1 d .
C12 C 0.1089(3) 0.9471(2) 0.44096(18) 0.0209(6) Uani 1 1 d .
C13 C 0.2103(3) 0.8980(2) 0.36784(19) 0.0230(6) Uani 1 1 d .
C14 C 0.0348(3) 0.9777(2) 0.28756(18) 0.0214(6) Uani 1 1 d .
C15 C 0.0068(3) 0.9949(2) 0.39476(18) 0.0203(6) Uani 1 1 d .
C16 C 0.2340(3) 0.9009(2) 0.19105(18) 0.0296(7) Uani 1 1 d .
H16A H 0.324967 0.869834 0.208014 0.036 Uiso 1 1 calc R
H16B H 0.251013 0.982989 0.184349 0.036 Uiso 1 1 calc R
C17 C 0.1665(2) 0.8157(2) 0.08883(17) 0.0191(6) Uani 1 1 d .
C18 C 0.1534(3) 0.6896(2) 0.07021(18) 0.0245(6) Uani 1 1 d .
H18 H 0.179360 0.656221 0.123857 0.029 Uiso 1 1 calc R
C19 C 0.1024(3) 0.6127(2) -0.02715(19) 0.0273(7) Uani 1 1 d .
H19 H 0.092636 0.526464 -0.039889 0.033 Uiso 1 1 calc R
C20 C 0.0658(3) 0.6600(2) -0.10518(19) 0.0299(7) Uani 1 1 d .
H20 H 0.032717 0.606416 -0.171937 0.036 Uiso 1 1 calc R
C21 C 0.0768(3) 0.7852(2) -0.08701(19) 0.0302(7) Uani 1 1 d .
H21 H 0.050316 0.818247 -0.140787 0.036 Uiso 1 1 calc R
C22 C 0.1267(3) 0.8623(2) 0.01001(19) 0.0246(6) Uani 1 1 d .
H22 H 0.133728 0.948583 0.022690 0.029 Uiso 1 1 calc R
N2 N 0.1554(2) 0.91533(18) 0.27632(15) 0.0240(5) Uani 1 1 d .
O3 O 0.31683(18) 0.85167(16) 0.38369(13) 0.0308(5) Uani 1 1 d .
O4 O -0.03370(19) 1.01083(15) 0.22356(12) 0.0284(5) Uani 1 1 d .
S2 S 0.13988(7) 0.93362(6) 0.56299(5) 0.02246(16) Uani 1 1 d .
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'
Br Br -0.2901 2.4595 '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'
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
C24 C23 Br1 118.1(2) . .
C36 C23 Br1 118.86(19) . .
C36 C23 C24 123.0(2) . .
C23 C24 C25 124.2(2) . .
C23 C24 C29 117.8(2) . .
C25 C24 C29 118.0(2) . .
C24 C25 H25 119.3 . .
C26 C25 C24 121.4(2) . .
C26 C25 H25 119.3 . .
C25 C26 H26 119.9 . .
C25 C26 C27 120.2(3) . .
C27 C26 H26 119.9 . .
C26 C27 H27 119.5 . .
C28 C27 C26 121.1(2) . .
C28 C27 H27 119.5 . .
C27 C28 H28 119.7 . .
C27 C28 C29 120.6(2) . .
C29 C28 H28 119.7 . .
C28 C29 C24 118.5(2) . .
C30 C29 C24 119.8(2) . .
C30 C29 C28 121.6(2) . .
C29 C30 H30 119.1 . .
C29 C30 C31 121.8(2) . .
C31 C30 H30 119.1 . .
C30 C31 C32 121.4(3) . .
C30 C31 C36 119.5(2) . .
C32 C31 C36 119.0(2) . .
C31 C32 H32 119.2 . .
C33 C32 C31 121.6(3) . .
C33 C32 H32 119.2 . .
C32 C33 H33 120.2 . .
C32 C33 C34 119.5(3) . .
C34 C33 H33 120.2 . .
C33 C34 H34 119.4 . .
C35 C34 C33 121.3(3) . .
C35 C34 H34 119.4 . .
C34 C35 H35 119.5 . .
C34 C35 C36 121.0(3) . .
C36 C35 H35 119.5 . .
C23 C36 C31 118.0(2) . .
C23 C36 C35 124.3(2) . .
C35 C36 C31 117.6(2) . .
C2 C1 S1 119.63(19) . .
C4 C1 C2 108.5(2) . .
C4 C1 S1 131.8(2) . .
N1 C2 C1 105.6(2) . .
O1 C2 C1 128.2(2) . .
O1 C2 N1 126.2(2) . .
N1 C3 C4 106.1(2) . .
O2 C3 C4 127.5(3) . .
O2 C3 N1 126.4(2) . .
C1 C4 C3 108.9(2) . .
C1 C4 S1 132.4(2) . 2_666
C3 C4 S1 118.77(19) . 2_666
H5A C5 H5B 107.9 . .
C6 C5 H5A 109.3 . .
C6 C5 H5B 109.2 . .
N1 C5 H5A 109.2 . .
N1 C5 H5B 109.2 . .
N1 C5 C6 111.8(2) . .
C7 C6 C5 120.1(2) . .
C7 C6 C11 118.9(2) . .
C11 C6 C5 120.9(2) . .
C6 C7 H7 119.7 . .
C6 C7 C8 120.6(3) . .
C8 C7 H7 119.7 . .
C7 C8 H8 120.1 . .
C9 C8 C7 119.7(3) . .
C9 C8 H8 120.1 . .
C8 C9 H9 120.0 . .
C10 C9 C8 120.0(3) . .
C10 C9 H9 120.0 . .
C9 C10 H10 119.7 . .
C9 C10 C11 120.6(3) . .
C11 C10 H10 119.7 . .
C6 C11 H11 120.0 . .
C10 C11 C6 120.1(3) . .
C10 C11 H11 120.0 . .
C2 N1 C5 123.7(2) . .
C3 N1 C2 110.8(2) . .
C3 N1 C5 125.2(2) . .
C4 S1 C1 95.79(11) 2_666 .
C13 C12 S2 118.86(19) . .
C15 C12 C13 108.8(2) . .
C15 C12 S2 132.4(2) . .
N2 C13 C12 106.0(2) . .
O3 C13 C12 127.5(2) . .
O3 C13 N2 126.5(3) . .
N2 C14 C15 106.3(2) . .
O4 C14 C15 127.2(3) . .
O4 C14 N2 126.5(2) . .
C12 C15 C14 108.1(2) . .
C12 C15 S2 131.8(2) . 2_576
C14 C15 S2 120.08(19) . 2_576
H16A C16 H16B 107.5 . .
C17 C16 H16A 108.4 . .
C17 C16 H16B 108.4 . .
N2 C16 H16A 108.4 . .
N2 C16 H16B 108.4 . .
N2 C16 C17 115.4(2) . .
C18 C17 C16 121.0(2) . .
C22 C17 C16 119.6(2) . .
C22 C17 C18 119.2(2) . .
C17 C18 H18 120.2 . .
C19 C18 C17 119.6(2) . .
C19 C18 H18 120.2 . .
C18 C19 H19 119.7 . .
C20 C19 C18 120.6(2) . .
C20 C19 H19 119.7 . .
C19 C20 H20 119.9 . .
C19 C20 C21 120.2(2) . .
C21 C20 H20 119.9 . .
C20 C21 H21 120.3 . .
C20 C21 C22 119.5(2) . .
C22 C21 H21 120.3 . .
C17 C22 C21 121.0(2) . .
C17 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C13 N2 C16 123.2(2) . .
C14 N2 C13 110.6(2) . .
C14 N2 C16 124.1(2) . .
C15 S2 C12 95.86(11) 2_576 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C23 1.898(2) .
C23 C24 1.403(3) .
C23 C36 1.401(4) .
C24 C25 1.425(3) .
C24 C29 1.437(3) .
C25 H25 0.9500 .
C25 C26 1.356(3) .
C26 H26 0.9500 .
C26 C27 1.407(3) .
C27 H27 0.9500 .
C27 C28 1.355(4) .
C28 H28 0.9500 .
C28 C29 1.428(3) .
C29 C30 1.392(4) .
C30 H30 0.9500 .
C30 C31 1.395(3) .
C31 C32 1.413(4) .
C31 C36 1.438(3) .
C32 H32 0.9500 .
C32 C33 1.362(4) .
C33 H33 0.9500 .
C33 C34 1.410(4) .
C34 H34 0.9500 .
C34 C35 1.357(4) .
C35 H35 0.9500 .
C35 C36 1.430(3) .
C1 C2 1.500(3) .
C1 C4 1.329(3) .
C1 S1 1.751(2) .
C2 N1 1.398(3) .
C2 O1 1.197(3) .
C3 C4 1.494(3) .
C3 N1 1.382(3) .
C3 O2 1.205(3) .
C4 S1 1.746(3) 2_666
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.513(3) .
C5 N1 1.467(3) .
C6 C7 1.382(3) .
C6 C11 1.396(3) .
C7 H7 0.9500 .
C7 C8 1.385(3) .
C8 H8 0.9500 .
C8 C9 1.383(4) .
C9 H9 0.9500 .
C9 C10 1.368(4) .
C10 H10 0.9500 .
C10 C11 1.378(3) .
C11 H11 0.9500 .
C12 C13 1.497(3) .
C12 C15 1.335(3) .
C12 S2 1.741(2) .
C13 N2 1.391(3) .
C13 O3 1.202(3) .
C14 C15 1.502(3) .
C14 N2 1.387(3) .
C14 O4 1.205(3) .
C15 S2 1.735(3) 2_576
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.510(3) .
C16 N2 1.462(3) .
C17 C18 1.389(3) .
C17 C22 1.380(3) .
C18 H18 0.9500 .
C18 C19 1.387(3) .
C19 H19 0.9500 .
C19 C20 1.371(3) .
C20 H20 0.9500 .
C20 C21 1.378(3) .
C21 H21 0.9500 .
C21 C22 1.381(3) .
C22 H22 0.9500 .
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_4
Br1 C23 C24 C25 -1.8(3) .
Br1 C23 C24 C29 178.79(17) .
Br1 C23 C36 C31 -177.91(17) .
Br1 C23 C36 C35 3.6(3) .
C23 C24 C25 C26 -178.9(2) .
C23 C24 C29 C28 179.2(2) .
C23 C24 C29 C30 0.0(4) .
C24 C23 C36 C31 2.9(4) .
C24 C23 C36 C35 -175.6(2) .
C24 C25 C26 C27 -0.2(4) .
C24 C29 C30 C31 1.1(4) .
C25 C24 C29 C28 -0.2(3) .
C25 C24 C29 C30 -179.4(2) .
C25 C26 C27 C28 -0.3(4) .
C26 C27 C28 C29 0.5(4) .
C27 C28 C29 C24 -0.2(4) .
C27 C28 C29 C30 179.0(2) .
C28 C29 C30 C31 -178.1(2) .
C29 C24 C25 C26 0.4(3) .
C29 C30 C31 C32 177.2(2) .
C29 C30 C31 C36 -0.2(4) .
C30 C31 C32 C33 -175.4(2) .
C30 C31 C36 C23 -1.8(4) .
C30 C31 C36 C35 176.8(2) .
C31 C32 C33 C34 -1.6(4) .
C32 C31 C36 C23 -179.2(2) .
C32 C31 C36 C35 -0.6(3) .
C32 C33 C34 C35 -0.1(4) .
C33 C34 C35 C36 1.4(4) .
C34 C35 C36 C23 177.5(2) .
C34 C35 C36 C31 -1.0(4) .
C36 C23 C24 C25 177.3(2) .
C36 C23 C24 C29 -2.0(4) .
C36 C31 C32 C33 2.0(4) .
C1 C2 N1 C3 -2.2(3) .
C1 C2 N1 C5 -176.3(2) .
C2 C1 C4 C3 1.1(3) .
C2 C1 C4 S1 179.72(19) 2_666
C2 C1 S1 C4 -179.22(19) 2_666
C4 C1 C2 N1 0.6(3) .
C4 C1 C2 O1 -178.9(3) .
C4 C1 S1 C4 -1.0(3) 2_666
C4 C3 N1 C2 2.8(3) .
C4 C3 N1 C5 176.8(2) .
C5 C6 C7 C8 178.1(2) .
C5 C6 C11 C10 -177.4(2) .
C6 C5 N1 C2 87.0(3) .
C6 C5 N1 C3 -86.3(3) .
C6 C7 C8 C9 -0.9(4) .
C7 C6 C11 C10 0.0(4) .
C7 C8 C9 C10 0.4(4) .
C8 C9 C10 C11 0.3(4) .
C9 C10 C11 C6 -0.5(4) .
C11 C6 C7 C8 0.7(4) .
N1 C3 C4 C1 -2.4(3) .
N1 C3 C4 S1 178.76(16) 2_666
N1 C5 C6 C7 -96.0(3) .
N1 C5 C6 C11 81.4(3) .
O1 C2 N1 C3 177.3(2) .
O1 C2 N1 C5 3.2(4) .
O2 C3 C4 C1 176.9(2) .
O2 C3 C4 S1 -2.0(4) 2_666
O2 C3 N1 C2 -176.5(3) .
O2 C3 N1 C5 -2.5(4) .
S1 C1 C2 N1 179.21(16) .
S1 C1 C2 O1 -0.3(4) .
S1 C1 C4 C3 -177.32(18) .
S1 C1 C4 S1 1.3(4) 2_666
C12 C13 N2 C14 4.0(3) .
C12 C13 N2 C16 168.2(2) .
C13 C12 C15 C14 0.9(3) .
C13 C12 C15 S2 -179.49(19) 2_576
C13 C12 S2 C15 179.68(19) 2_576
C15 C12 C13 N2 -3.0(3) .
C15 C12 C13 O3 177.7(3) .
C15 C12 S2 C15 -0.5(3) 2_576
C15 C14 N2 C13 -3.4(3) .
C15 C14 N2 C16 -167.5(2) .
C16 C17 C18 C19 -174.2(2) .
C16 C17 C22 C21 173.8(2) .
C17 C16 N2 C13 127.3(3) .
C17 C16 N2 C14 -70.6(3) .
C17 C18 C19 C20 0.5(4) .
C18 C17 C22 C21 -1.2(4) .
C18 C19 C20 C21 -1.3(4) .
C19 C20 C21 C22 0.9(4) .
C20 C21 C22 C17 0.4(4) .
C22 C17 C18 C19 0.7(4) .
N2 C14 C15 C12 1.4(3) .
N2 C14 C15 S2 -178.18(16) 2_576
N2 C16 C17 C18 -70.0(3) .
N2 C16 C17 C22 115.1(3) .
O3 C13 N2 C14 -176.7(2) .
O3 C13 N2 C16 -12.5(4) .
O4 C14 C15 C12 -178.8(3) .
O4 C14 C15 S2 1.6(4) 2_576
O4 C14 N2 C13 176.8(2) .
O4 C14 N2 C16 12.7(4) .
S2 C12 C13 N2 176.85(16) .
S2 C12 C13 O3 -2.5(4) .
S2 C12 C15 C14 -178.88(19) .
S2 C12 C15 S2 0.7(4) 2_576
