#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:00:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179648 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/01/4510118.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_4510118
loop_
_publ_author_name
'Pan, Fangfang'
'Englert, Ulli'
_publ_section_title
;
 N-(6-Methyl-2-pyridyl)mesitylenesulfonamide: An Efficient Template for
 Polyiodides
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1057
_journal_paper_doi               10.1021/cg4015477
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C33 H40 I5 N4 O4 S2'
_chemical_formula_weight         1255.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 105.5530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3481(18)
_cell_length_b                   5.9873(4)
_cell_length_c                   28.340(2)
_cell_measurement_reflns_used    4404
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6592
_cell_measurement_theta_min      2.5186
_cell_volume                     4143.6(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            53380
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    3.893
_exptl_absorpt_correction_T_max  0.8598
_exptl_absorpt_correction_T_min  0.3193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         9963
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0432
_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)+(0.0191P)²+2.2658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                7375
_reflns_number_total             9963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4015477_si_001.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4510118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
I4 I 0.271549(14) 0.18510(6) 0.382662(13) 0.03099(10) Uani 1 1 d .
I1 I 0.171176(16) 0.36284(6) 0.405141(15) 0.03998(11) Uani 1 1 d .
I3 I 0.031020(16) -0.35306(7) 0.290901(14) 0.04125(11) Uani 1 1 d .
I2 I 0.096989(15) -0.02769(6) 0.346305(14) 0.03604(11) Uani 1 1 d .
I5 I 0.368375(15) 0.01109(7) 0.363854(15) 0.04393(12) Uani 1 1 d .
S1 S 0.33358(5) 0.3981(2) 0.13444(5) 0.0231(3) Uani 1 1 d .
O1 O 0.31293(14) 0.4460(6) 0.17632(14) 0.0313(9) Uani 1 1 d .
O2 O 0.33452(14) 0.5785(6) 0.10185(14) 0.0364(9) Uani 1 1 d .
N1 N 0.26946(16) -0.0698(7) 0.04621(15) 0.0223(9) Uani 1 1 d D
H1N H 0.2443(15) -0.112(8) 0.0576(18) 0.027 Uiso 1 1 d D
N2 N 0.29473(17) 0.1984(8) 0.10597(15) 0.0257(10) Uani 1 1 d D
H2N H 0.270(3) 0.150(17) 0.117(4) 0.031 Uiso 0.48(6) 1 d PD
C1 C 0.30400(19) 0.0982(9) 0.06535(18) 0.0259(12) Uani 1 1 d .
C2 C 0.2714(2) -0.1970(10) 0.00777(19) 0.0317(13) Uani 1 1 d .
C3 C 0.3114(2) -0.1514(11) -0.0154(2) 0.0426(16) Uani 1 1 d .
H3 H 0.3139 -0.2355 -0.0432 0.051 Uiso 1 1 calc R
C4 C 0.3477(2) 0.0200(12) 0.0026(2) 0.0487(18) Uani 1 1 d .
H4 H 0.3761 0.0504 -0.0126 0.058 Uiso 1 1 calc R
C5 C 0.3442(2) 0.1479(10) 0.04192(19) 0.0346(14) Uani 1 1 d .
H5 H 0.3688 0.2684 0.0529 0.041 Uiso 1 1 calc R
C6 C 0.2294(2) -0.3770(10) -0.00696(19) 0.0374(14) Uani 1 1 d .
H6A H 0.2336 -0.4841 0.0199 0.056 Uiso 1 1 calc R
H6B H 0.2342 -0.4539 -0.0360 0.056 Uiso 1 1 calc R
H6C H 0.1927 -0.3109 -0.0145 0.056 Uiso 1 1 calc R
C7 C 0.40059(19) 0.2874(8) 0.15661(16) 0.0195(10) Uani 1 1 d .
C8 C 0.44503(19) 0.3811(8) 0.14342(17) 0.0207(10) Uani 1 1 d .
C9 C 0.4963(2) 0.2768(9) 0.16141(17) 0.0240(11) Uani 1 1 d .
H9 H 0.5271 0.3376 0.1528 0.029 Uiso 1 1 calc R
C10 C 0.5038(2) 0.0897(9) 0.19110(17) 0.0241(11) Uani 1 1 d .
C11 C 0.4592(2) 0.0044(9) 0.20428(18) 0.0271(12) Uani 1 1 d .
H11 H 0.4641 -0.1225 0.2251 0.032 Uiso 1 1 calc R
C12 C 0.4073(2) 0.0982(8) 0.18803(17) 0.0212(10) Uani 1 1 d .
C13 C 0.4444(2) 0.5875(8) 0.11218(18) 0.0261(11) Uani 1 1 d .
H13A H 0.4223 0.5581 0.0787 0.039 Uiso 1 1 calc R
H13B H 0.4819 0.6249 0.1118 0.039 Uiso 1 1 calc R
H13C H 0.4285 0.7128 0.1259 0.039 Uiso 1 1 calc R
C14 C 0.5590(2) -0.0219(10) 0.2078(2) 0.0342(13) Uani 1 1 d .
H14A H 0.5714 -0.0205 0.2436 0.051 Uiso 1 1 calc R
H14B H 0.5855 0.0590 0.1945 0.051 Uiso 1 1 calc R
H14C H 0.5561 -0.1765 0.1961 0.051 Uiso 1 1 calc R
C15 C 0.3618(2) -0.0046(9) 0.20638(19) 0.0308(12) Uani 1 1 d .
H15A H 0.3756 -0.1387 0.2256 0.046 Uiso 1 1 calc R
H15B H 0.3312 -0.0451 0.1784 0.046 Uiso 1 1 calc R
H15C H 0.3493 0.1035 0.2270 0.046 Uiso 1 1 calc R
S2 S 0.16547(5) -0.1290(2) 0.12721(5) 0.0256(3) Uani 1 1 d .
O3 O 0.18950(15) -0.1911(6) 0.08821(15) 0.0380(10) Uani 1 1 d .
O4 O 0.16381(15) -0.2972(7) 0.16228(16) 0.0443(11) Uani 1 1 d .
N3 N 0.22731(17) 0.3442(8) 0.21505(15) 0.0258(10) Uani 1 1 d .
H3N H 0.255(2) 0.365(9) 0.2032(19) 0.031 Uiso 1 1 d .
N4 N 0.20238(16) 0.0809(7) 0.15427(16) 0.0238(9) Uani 1 1 d D
H4N H 0.226(3) 0.133(16) 0.142(3) 0.029 Uiso 0.52(6) 1 d PD
C16 C 0.1905(2) 0.1879(9) 0.19256(18) 0.0273(12) Uani 1 1 d .
C17 C 0.2220(2) 0.4796(10) 0.25148(18) 0.0350(14) Uani 1 1 d .
C18 C 0.1763(2) 0.4547(11) 0.26837(19) 0.0394(15) Uani 1 1 d .
H18 H 0.1711 0.5464 0.2941 0.047 Uiso 1 1 calc R
C19 C 0.1382(2) 0.2945(11) 0.24741(19) 0.0376(15) Uani 1 1 d .
H19 H 0.1067 0.2774 0.2591 0.045 Uiso 1 1 calc R
C20 C 0.1444(2) 0.1578(10) 0.20995(18) 0.0292(12) Uani 1 1 d .
H20 H 0.1180 0.0463 0.1964 0.035 Uiso 1 1 calc R
C21 C 0.2664(2) 0.6453(12) 0.2709(2) 0.0492(18) Uani 1 1 d .
H21A H 0.3005 0.5666 0.2863 0.074 Uiso 1 1 calc R
H21B H 0.2562 0.7409 0.2951 0.074 Uiso 1 1 calc R
H21C H 0.2715 0.7375 0.2439 0.074 Uiso 1 1 calc R
C22 C 0.0982(2) -0.0312(8) 0.10014(17) 0.0202(10) Uani 1 1 d .
C23 C 0.0922(2) 0.1519(8) 0.06779(17) 0.0226(11) Uani 1 1 d .
C24 C 0.03959(19) 0.2290(8) 0.04676(18) 0.0243(11) Uani 1 1 d .
H24 H 0.0348 0.3529 0.0251 0.029 Uiso 1 1 calc R
C25 C -0.0063(2) 0.1334(9) 0.05597(17) 0.0265(11) Uani 1 1 d .
C26 C 0.0013(2) -0.0470(9) 0.08678(17) 0.0251(11) Uani 1 1 d .
H26 H -0.0301 -0.1153 0.0928 0.030 Uiso 1 1 calc R
C27 C 0.0527(2) -0.1363(8) 0.10983(18) 0.0226(11) Uani 1 1 d .
C28 C 0.1387(2) 0.2645(9) 0.0530(2) 0.0306(12) Uani 1 1 d .
H28A H 0.1241 0.3852 0.0298 0.046 Uiso 1 1 calc R
H28B H 0.1574 0.1550 0.0375 0.046 Uiso 1 1 calc R
H28C H 0.1647 0.3264 0.0821 0.046 Uiso 1 1 calc R
C29 C 0.0540(2) -0.3360(9) 0.1427(2) 0.0309(12) Uani 1 1 d .
H29A H 0.0712 -0.4623 0.1306 0.046 Uiso 1 1 calc R
H29B H 0.0165 -0.3760 0.1427 0.046 Uiso 1 1 calc R
H29C H 0.0751 -0.2991 0.1761 0.046 Uiso 1 1 calc R
C30 C -0.0628(2) 0.2266(10) 0.03263(19) 0.0333(13) Uani 1 1 d .
H30A H -0.0906 0.1236 0.0382 0.050 Uiso 1 1 calc R
H30B H -0.0677 0.2445 -0.0027 0.050 Uiso 1 1 calc R
H30C H -0.0667 0.3720 0.0472 0.050 Uiso 1 1 calc R
C31 C 0.5272(2) 0.5268(8) 0.54934(18) 0.0381(14) Uani 1 1 d D
H31 H 0.5457 0.5441 0.5830 0.046 Uiso 1 1 calc R
C32 C 0.5234(2) 0.7043(8) 0.51698(17) 0.0356(13) Uani 1 1 d D
H32 H 0.5393 0.8447 0.5282 0.043 Uiso 1 1 calc R
C33 C 0.4962(2) 0.6733(8) 0.46812(17) 0.0380(14) Uani 1 1 d D
H33 H 0.4936 0.7947 0.4460 0.046 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'
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'
I I -0.4742 1.8119 '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
I5 I4 I1 178.447(18) .
O2 S1 O1 117.0(2) .
O2 S1 N2 110.5(2) .
O1 S1 N2 104.4(2) .
O2 S1 C7 109.4(2) .
O1 S1 C7 107.8(2) .
N2 S1 C7 107.3(2) .
C2 N1 C1 126.1(4) .
C2 N1 H1N 110(4) .
C1 N1 H1N 124(4) .
C1 N2 S1 121.5(3) .
C1 N2 H2N 119(8) .
S1 N2 H2N 119(8) .
N1 C1 N2 115.1(4) .
N1 C1 C5 116.6(5) .
N2 C1 C5 128.3(5) .
N1 C2 C3 117.9(5) .
N1 C2 C6 117.3(4) .
C3 C2 C6 124.8(5) .
C2 C3 C4 118.3(5) .
C2 C3 H3 120.9 .
C4 C3 H3 120.9 .
C5 C4 C3 122.1(5) .
C5 C4 H4 118.9 .
C3 C4 H4 118.9 .
C4 C5 C1 118.9(5) .
C4 C5 H5 120.5 .
C1 C5 H5 120.5 .
C2 C6 H6A 109.5 .
C2 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C2 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C8 C7 C12 121.2(4) .
C8 C7 S1 121.3(4) .
C12 C7 S1 117.5(4) .
C7 C8 C9 117.3(4) .
C7 C8 C13 126.8(4) .
C9 C8 C13 115.9(4) .
C10 C9 C8 122.8(5) .
C10 C9 H9 118.6 .
C8 C9 H9 118.6 .
C11 C10 C9 118.4(5) .
C11 C10 C14 120.7(5) .
C9 C10 C14 120.9(5) .
C10 C11 C12 122.1(5) .
C10 C11 H11 118.9 .
C12 C11 H11 118.9 .
C11 C12 C7 118.2(4) .
C11 C12 C15 117.4(4) .
C7 C12 C15 124.4(4) .
C8 C13 H13A 109.5 .
C8 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C8 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C10 C14 H14A 109.5 .
C10 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C10 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C12 C15 H15A 109.5 .
C12 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C12 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
O4 S2 O3 116.7(3) .
O4 S2 N4 109.7(2) .
O3 S2 N4 104.6(2) .
O4 S2 C22 109.3(2) .
O3 S2 C22 107.9(2) .
N4 S2 C22 108.2(2) .
C17 N3 C16 125.3(5) .
C17 N3 H3N 118(4) .
C16 N3 H3N 116(4) .
C16 N4 S2 121.0(4) .
C16 N4 H4N 119(7) .
S2 N4 H4N 119(7) .
N3 C16 N4 115.3(4) .
N3 C16 C20 117.4(5) .
N4 C16 C20 127.3(5) .
N3 C17 C18 117.9(5) .
N3 C17 C21 117.6(5) .
C18 C17 C21 124.5(5) .
C17 C18 C19 118.9(5) .
C17 C18 H18 120.5 .
C19 C18 H18 120.5 .
C18 C19 C20 122.2(5) .
C18 C19 H19 118.9 .
C20 C19 H19 118.9 .
C19 C20 C16 118.2(5) .
C19 C20 H20 120.9 .
C16 C20 H20 120.9 .
C17 C21 H21A 109.5 .
C17 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C17 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C27 C22 C23 121.7(5) .
C27 C22 S2 120.8(4) .
C23 C22 S2 117.4(4) .
C24 C23 C22 117.4(4) .
C24 C23 C28 117.6(4) .
C22 C23 C28 124.9(5) .
C25 C24 C23 122.9(5) .
C25 C24 H24 118.6 .
C23 C24 H24 118.6 .
C26 C25 C24 117.6(5) .
C26 C25 C30 121.7(5) .
C24 C25 C30 120.7(5) .
C25 C26 C27 123.7(5) .
C25 C26 H26 118.2 .
C27 C26 H26 118.2 .
C26 C27 C22 116.6(5) .
C26 C27 C29 117.0(4) .
C22 C27 C29 126.4(5) .
C23 C28 H28A 109.5 .
C23 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C23 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C27 C29 H29A 109.5 .
C27 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C27 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C25 C30 H30A 109.5 .
C25 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C25 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C33 C31 C32 119.0(5) 3_666
C33 C31 H31 120.5 3_666
C32 C31 H31 120.5 .
C33 C32 C31 119.0(5) .
C33 C32 H32 120.5 .
C31 C32 H32 120.5 .
C31 C33 C32 122.0(5) 3_666
C31 C33 H33 119.0 3_666
C32 C33 H33 119.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I4 I5 2.8452(5) .
I4 I1 2.9801(5) .
I3 I2 2.7657(6) .
S1 O2 1.425(4) .
S1 O1 1.448(4) .
S1 N2 1.620(4) .
S1 C7 1.774(5) .
N1 C2 1.340(7) .
N1 C1 1.348(6) .
N1 H1N 0.827(19) .
N2 C1 1.373(7) .
N2 H2N 0.83(2) .
C1 C5 1.389(7) .
C2 C3 1.376(7) .
C2 C6 1.493(7) .
C3 C4 1.383(8) .
C3 H3 0.9500 .
C4 C5 1.374(8) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.396(6) .
C7 C12 1.423(6) .
C8 C9 1.409(7) .
C8 C13 1.518(7) .
C9 C10 1.383(7) .
C9 H9 0.9500 .
C10 C11 1.381(7) .
C10 C14 1.508(7) .
C11 C12 1.391(7) .
C11 H11 0.9500 .
C12 C15 1.516(7) .
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 .
S2 O4 1.423(4) .
S2 O3 1.446(4) .
S2 N4 1.630(4) .
S2 C22 1.772(5) .
N3 C17 1.348(7) .
N3 C16 1.355(7) .
N3 H3N 0.86(5) .
N4 C16 1.362(7) .
N4 H4N 0.82(2) .
C16 C20 1.395(7) .
C17 C18 1.375(7) .
C17 C21 1.489(8) .
C18 C19 1.377(8) .
C18 H18 0.9500 .
C19 C20 1.382(8) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C27 1.403(6) .
C22 C23 1.411(7) .
C23 C24 1.387(7) .
C23 C28 1.511(7) .
C24 C25 1.384(7) .
C24 H24 0.9500 .
C25 C26 1.370(7) .
C25 C30 1.513(7) .
C26 C27 1.398(7) .
C26 H26 0.9500 .
C27 C29 1.511(7) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C33 1.369(4) 3_666
C31 C32 1.390(4) .
C31 H31 0.9500 .
C32 C33 1.384(4) .
C32 H32 0.9500 .
C33 C31 1.369(4) 3_666
C33 H33 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_1
_geom_torsion_site_symmetry_4
O2 S1 N2 C1 57.3(5) . .
O1 S1 N2 C1 -176.1(4) . .
C7 S1 N2 C1 -61.8(5) . .
C2 N1 C1 N2 -177.7(5) . .
C2 N1 C1 C5 2.2(8) . .
S1 N2 C1 N1 178.2(3) . .
S1 N2 C1 C5 -1.7(8) . .
C1 N1 C2 C3 -1.4(8) . .
C1 N1 C2 C6 179.1(5) . .
N1 C2 C3 C4 1.0(9) . .
C6 C2 C3 C4 -179.6(6) . .
C2 C3 C4 C5 -1.6(10) . .
C3 C4 C5 C1 2.4(10) . .
N1 C1 C5 C4 -2.5(8) . .
N2 C1 C5 C4 177.3(5) . .
O2 S1 C7 C8 2.4(5) . .
O1 S1 C7 C8 -125.8(4) . .
N2 S1 C7 C8 122.2(4) . .
O2 S1 C7 C12 -177.1(4) . .
O1 S1 C7 C12 54.7(4) . .
N2 S1 C7 C12 -57.2(4) . .
C12 C7 C8 C9 1.7(7) . .
S1 C7 C8 C9 -177.8(3) . .
C12 C7 C8 C13 -177.2(4) . .
S1 C7 C8 C13 3.4(7) . .
C7 C8 C9 C10 -0.2(7) . .
C13 C8 C9 C10 178.8(4) . .
C8 C9 C10 C11 -1.2(7) . .
C8 C9 C10 C14 177.5(5) . .
C9 C10 C11 C12 1.1(7) . .
C14 C10 C11 C12 -177.6(5) . .
C10 C11 C12 C7 0.4(7) . .
C10 C11 C12 C15 -177.8(5) . .
C8 C7 C12 C11 -1.8(7) . .
S1 C7 C12 C11 177.7(4) . .
C8 C7 C12 C15 176.3(4) . .
S1 C7 C12 C15 -4.3(6) . .
O4 S2 N4 C16 -55.9(5) . .
O3 S2 N4 C16 178.2(4) . .
C22 S2 N4 C16 63.3(4) . .
C17 N3 C16 N4 175.5(5) . .
C17 N3 C16 C20 -3.0(8) . .
S2 N4 C16 N3 173.6(3) . .
S2 N4 C16 C20 -8.2(7) . .
C16 N3 C17 C18 1.8(8) . .
C16 N3 C17 C21 -178.6(5) . .
N3 C17 C18 C19 -0.2(8) . .
C21 C17 C18 C19 -179.8(6) . .
C17 C18 C19 C20 0.0(9) . .
C18 C19 C20 C16 -1.2(8) . .
N3 C16 C20 C19 2.5(7) . .
N4 C16 C20 C19 -175.7(5) . .
O4 S2 C22 C27 -7.5(5) . .
O3 S2 C22 C27 120.3(4) . .
N4 S2 C22 C27 -127.0(4) . .
O4 S2 C22 C23 174.0(4) . .
O3 S2 C22 C23 -58.2(4) . .
N4 S2 C22 C23 54.5(4) . .
C27 C22 C23 C24 1.7(7) . .
S2 C22 C23 C24 -179.8(4) . .
C27 C22 C23 C28 -175.9(5) . .
S2 C22 C23 C28 2.6(7) . .
C22 C23 C24 C25 -0.5(7) . .
C28 C23 C24 C25 177.3(5) . .
C23 C24 C25 C26 -0.9(7) . .
C23 C24 C25 C30 179.0(5) . .
C24 C25 C26 C27 1.1(8) . .
C30 C25 C26 C27 -178.8(5) . .
C25 C26 C27 C22 0.1(7) . .
C25 C26 C27 C29 -179.9(5) . .
C23 C22 C27 C26 -1.6(7) . .
S2 C22 C27 C26 180.0(4) . .
C23 C22 C27 C29 178.5(5) . .
S2 C22 C27 C29 0.0(7) . .
C33 C31 C32 C33 0.1(9) 3_666 .
C31 C32 C33 C31 -0.1(10) . 3_666
