#------------------------------------------------------------------------------
#$Date: 2021-01-02 06:37:43 +0200 (Sat, 02 Jan 2021) $
#$Revision: 260364 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/83/4518390.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_4518390
loop_
_publ_author_name
'Laventure, Audrey'
'Maris, Thierry'
'Pellerin, Christian'
'Lebel, Olivier'
_publ_section_title
;
 Glass versus Crystal: A Balancing Act between Competing Intermolecular
 Interactions
;
_journal_name_full               'Crystal Growth and Design'
_journal_page_first              2365
_journal_page_last               2373
_journal_paper_doi               10.1021/acs.cgd.6b01567
_journal_volume                  17
_journal_year                    2017
_chemical_formula_moiety         'C25 H19 F5 N6, 2(C2 H6 O S)'
_chemical_formula_sum            'C29 H31 F5 N6 O2 S2'
_chemical_formula_weight         654.72
_chemical_name_systematic
;
 N2,N2-dimethyl-N4-(3-(2-(pentafluorophenyl)vinyl)phenyl)
-N6-phenyl-1,3,5-triazine-2,4,6-triamine dimethyl sulfoxide solvate
;
_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             2014-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_cell_angle_alpha                90.6702(17)
_cell_angle_beta                 99.6908(17)
_cell_angle_gamma                99.0590(17)
_cell_formula_units_Z            2
_cell_length_a                   7.9866(3)
_cell_length_b                   11.0761(4)
_cell_length_c                   17.2150(6)
_cell_measurement_reflns_used    7090
_cell_measurement_temperature    110
_cell_measurement_theta_max      60.618
_cell_measurement_theta_min      2.268
_cell_volume                     1481.25(9)
_computing_cell_refinement
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      110
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6736
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.653
_diffrn_reflns_theta_min         2.267
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1070 before and 0.0759 after correction.
 The Ratio of minimum to maximum transmission is 0.86.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 62909 reflections, Rint = 0.0477
 (30059 with I > 3sig(I), Rint = 0.0412)

 HKLF 5 dataset constructed from all observations involving domain 1
   10418 Corrected reflections written to file twin5.hkl
 Reflections merged according to point-group -1    
 Single reflections that also occur in composites omitted
 Minimum and maximum apparent transmission:  0.646396  0.751859

;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_preparation       'Crystallized from DMSO/CH2Cl2'
_exptl_crystal_recrystallization_method 'Crystallised from DMSO/CH2Cl2'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6736
_refine_ls_number_restraints     382
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0563
_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)+(0.0814P)²+1.1372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1537
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5663
_reflns_number_total             6736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pelle41.cif
_cod_data_source_block           pelle41
_cod_database_code               4518390
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5020(2) 0.59559(16) 0.24803(10) 0.0276(4) Uani 1 1 d . . . . .
N2 N 0.7138(2) 0.76271(17) 0.30823(11) 0.0288(4) Uani 1 1 d . . . . .
N3 N 0.6771(2) 0.57187(16) 0.37260(10) 0.0272(4) Uani 1 1 d . . . . .
N4 N 0.8887(2) 0.73009(17) 0.42503(11) 0.0294(4) Uani 1 1 d . . . . .
N5 N 0.5471(2) 0.78486(17) 0.19007(11) 0.0307(4) Uani 1 1 d . . . . .
H5 H 0.6052 0.8576 0.1961 0.037 Uiso 1 1 calc R . . . .
N6 N 0.4536(2) 0.42007(16) 0.31342(10) 0.0283(4) Uani 1 1 d . . . . .
H6 H 0.3832 0.3973 0.2704 0.034 Uiso 1 1 calc R . . . .
C1 C 0.5871(3) 0.7095(2) 0.24988(12) 0.0271(4) Uani 1 1 d . . . . .
C2 C 0.7559(3) 0.68773(19) 0.36646(12) 0.0270(4) Uani 1 1 d . . . . .
C3 C 0.5499(3) 0.53300(19) 0.31268(12) 0.0258(4) Uani 1 1 d . . . . .
C4 C 0.9691(3) 0.8576(2) 0.43029(14) 0.0325(5) Uani 1 1 d . . . . .
H4A H 0.9630 0.8888 0.3783 0.049 Uiso 1 1 calc GR . . . .
H4B H 1.0874 0.8643 0.4550 0.049 Uiso 1 1 calc GR . . . .
H4C H 0.9099 0.9040 0.4610 0.049 Uiso 1 1 calc GR . . . .
C5 C 0.9257(3) 0.6593(2) 0.49470(14) 0.0344(5) Uani 1 1 d . . . . .
H5A H 0.8503 0.6724 0.5308 0.052 Uiso 1 1 calc GR . . . .
H5B H 1.0431 0.6847 0.5198 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.9083 0.5739 0.4795 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.4255(3) 0.7625(2) 0.11978(13) 0.0301(4) Uani 1 1 d . . . . .
C7 C 0.3181(3) 0.6526(2) 0.09699(14) 0.0350(5) Uani 1 1 d . . . . .
H7 H 0.3204 0.5865 0.1297 0.042 Uiso 1 1 calc R . . . .
C8 C 0.2067(3) 0.6418(3) 0.02473(14) 0.0396(5) Uani 1 1 d . . . . .
H8 H 0.1355 0.5675 0.0096 0.047 Uiso 1 1 calc R . . . .
C9 C 0.1996(3) 0.7385(3) -0.02486(14) 0.0396(6) Uani 1 1 d . . . . .
H9 H 0.1259 0.7294 -0.0733 0.048 Uiso 1 1 calc R . . . .
C10 C 0.3040(4) 0.8493(3) -0.00134(15) 0.0427(6) Uani 1 1 d . . . . .
H10 H 0.2993 0.9157 -0.0337 0.051 Uiso 1 1 calc R . . . .
C11 C 0.4157(4) 0.8615(2) 0.07043(14) 0.0385(5) Uani 1 1 d . . . . .
H11 H 0.4848 0.9364 0.0859 0.046 Uiso 1 1 calc R . . . .
C12 C 0.4506(3) 0.3351(2) 0.37306(12) 0.0274(4) Uani 1 1 d . . . . .
C13 C 0.3375(3) 0.2251(2) 0.35536(14) 0.0328(5) Uani 1 1 d . . . . .
H13 H 0.2690 0.2102 0.3058 0.039 Uiso 1 1 calc R . . . .
C14 C 0.3282(4) 0.1376(2) 0.41266(17) 0.0437(6) Uani 1 1 d . . . . .
H14 H 0.2523 0.0644 0.4012 0.052 Uiso 1 1 calc R . . . .
C15 C 0.4309(4) 0.1583(3) 0.48693(16) 0.0450(6) Uani 1 1 d . . . . .
H15 H 0.4244 0.0984 0.5242 0.054 Uiso 1 1 calc R . . A 1
C16 C 0.5417(3) 0.2666(3) 0.50541(14) 0.0401(6) Uani 1 1 d D . . . .
C17 C 0.5506(3) 0.3552(2) 0.44834(13) 0.0330(5) Uani 1 1 d . . . . .
H17 H 0.6245 0.4290 0.4607 0.040 Uiso 1 1 calc R . . . .
C18A C 0.6661(4) 0.3070(3) 0.58276(17) 0.0324(6) Uani 0.7964(16) 1 d D U P B 1
H18A H 0.7222 0.3876 0.5887 0.039 Uiso 0.7964(16) 1 calc R . P B 1
C19A C 0.6973(4) 0.2331(3) 0.64128(16) 0.0308(5) Uani 0.7964(16) 1 d D U P B 1
H19A H 0.6314 0.1554 0.6362 0.037 Uiso 0.7964(16) 1 calc R . P B 1
C20A C 0.8263(3) 0.2615(3) 0.71391(17) 0.0284(6) Uani 0.7964(16) 1 d D U P B 1
C21A C 0.9299(4) 0.3763(3) 0.73454(17) 0.0313(6) Uani 0.7964(16) 1 d D U P B 1
C22A C 1.0548(4) 0.3950(3) 0.80179(18) 0.0316(6) Uani 0.7964(16) 1 d D U P B 1
C23A C 1.0811(4) 0.2994(3) 0.85006(18) 0.0326(6) Uani 0.7964(16) 1 d D U P B 1
C24A C 0.9831(4) 0.1870(4) 0.8332(2) 0.0337(6) Uani 0.7964(16) 1 d D U P B 1
C25A C 0.8580(4) 0.1691(3) 0.76622(18) 0.0331(6) Uani 0.7964(16) 1 d D U P B 1
F1A F 0.9121(2) 0.47334(18) 0.68964(11) 0.0389(4) Uani 0.7964(16) 1 d D U P B 1
F2A F 1.1510(3) 0.50547(19) 0.81944(12) 0.0401(4) Uani 0.7964(16) 1 d D U P B 1
F3A F 1.2032(3) 0.3166(2) 0.91450(12) 0.0419(5) Uani 0.7964(16) 1 d D U P B 1
F4A F 1.0072(3) 0.0941(2) 0.88086(12) 0.0480(5) Uani 0.7964(16) 1 d D U P B 1
F5A F 0.7645(3) 0.05685(17) 0.75148(11) 0.0425(4) Uani 0.7964(16) 1 d D U P B 1
C18B C 0.6316(12) 0.2398(9) 0.5860(4) 0.0324(6) Uani 0.2036(16) 1 d D U P B 2
H18B H 0.6089 0.1640 0.6080 0.039 Uiso 0.2036(16) 1 calc R . P B 2
C19B C 0.7490(11) 0.3341(9) 0.6250(4) 0.0308(5) Uani 0.2036(16) 1 d D U P B 2
H19B H 0.7596 0.4089 0.6008 0.037 Uiso 0.2036(16) 1 calc R . P B 2
C20B C 0.8518(12) 0.3275(9) 0.6963(5) 0.0284(6) Uani 0.2036(16) 1 d D U P B 2
C21B C 0.9561(14) 0.4404(10) 0.7185(6) 0.0313(6) Uani 0.2036(16) 1 d D U P B 2
C22B C 1.0682(15) 0.4496(10) 0.7901(6) 0.0316(6) Uani 0.2036(16) 1 d D U P B 2
C23B C 1.0781(15) 0.3474(10) 0.8345(7) 0.0326(6) Uani 0.2036(16) 1 d D U P B 2
C24B C 0.9740(14) 0.2392(10) 0.8100(6) 0.0337(6) Uani 0.2036(16) 1 d D U P B 2
C25B C 0.8561(14) 0.2239(9) 0.7398(6) 0.0331(6) Uani 0.2036(16) 1 d D U P B 2
F1B F 0.9500(10) 0.5404(7) 0.6748(4) 0.0389(4) Uani 0.2036(16) 1 d D U P B 2
F2B F 1.1683(12) 0.5587(7) 0.8114(5) 0.0401(4) Uani 0.2036(16) 1 d D U P B 2
F3B F 1.1949(14) 0.3603(9) 0.9020(5) 0.0419(5) Uani 0.2036(16) 1 d D U P B 2
F4B F 0.9759(13) 0.1367(9) 0.8507(6) 0.0480(5) Uani 0.2036(16) 1 d D U P B 2
F5B F 0.7546(10) 0.1185(6) 0.7156(4) 0.0425(4) Uani 0.2036(16) 1 d D U P B 2
S1A S 0.83842(8) 1.08570(6) 0.27121(4) 0.03478(18) Uani 0.8827(14) 1 d . . P C
1
O1 O 0.7264(3) 1.0380(2) 0.19376(12) 0.0649(7) Uani 1 1 d . . . . .
C26 C 0.8666(4) 1.2479(3) 0.26872(18) 0.0522(7) Uani 1 1 d . . . . .
H26A H 0.9372 1.2828 0.3169 0.078 Uiso 0.8827(14) 1 calc R . P C 1
H26B H 0.9213 1.2742 0.2249 0.078 Uiso 0.8827(14) 1 calc R . P C 1
H26C H 0.7564 1.2743 0.2630 0.078 Uiso 0.8827(14) 1 calc R . P C 1
H26D H 0.8430 1.3098 0.3030 0.078 Uiso 0.1173(14) 1 calc R . P C 2
H26E H 0.9634 1.2132 0.2943 0.078 Uiso 0.1173(14) 1 calc R . P C 2
H26F H 0.8922 1.2837 0.2207 0.078 Uiso 0.1173(14) 1 calc R . P C 2
C27 C 0.6922(4) 1.0674(3) 0.34066(18) 0.0504(7) Uani 1 1 d . . . . .
H27A H 0.7531 1.0958 0.3922 0.076 Uiso 0.8827(14) 1 calc R . P C 1
H27B H 0.6014 1.1141 0.3250 0.076 Uiso 0.8827(14) 1 calc R . P C 1
H27C H 0.6440 0.9825 0.3419 0.076 Uiso 0.8827(14) 1 calc R . P C 1
H27D H 0.6773 1.1247 0.3802 0.076 Uiso 0.1173(14) 1 calc R . P C 2
H27E H 0.5968 1.0013 0.3332 0.076 Uiso 0.1173(14) 1 calc R . P C 2
H27F H 0.7971 1.0357 0.3574 0.076 Uiso 0.1173(14) 1 calc R . P C 2
S2A S 0.24026(8) 0.31309(6) 0.09509(3) 0.03518(17) Uani 0.9555(15) 1 d . . P D
1
S2B S 0.3522(16) 0.2592(13) 0.1386(8) 0.03518(17) Uani 0.0445(15) 1 d . . P D 2
O2 O 0.2060(2) 0.32142(18) 0.17785(10) 0.0433(4) Uani 1 1 d . . . . .
C28 C 0.4667(4) 0.3503(4) 0.0999(2) 0.0615(9) Uani 1 1 d . . . . .
H28A H 0.4937 0.3459 0.0478 0.092 Uiso 0.9555(15) 1 calc R . P D 1
H28B H 0.5059 0.4317 0.1223 0.092 Uiso 0.9555(15) 1 calc R . P D 1
H28C H 0.5228 0.2934 0.1323 0.092 Uiso 0.9555(15) 1 calc R . P D 1
H28D H 0.5477 0.3100 0.0785 0.092 Uiso 0.0445(15) 1 calc R . P D 2
H28E H 0.3985 0.3870 0.0583 0.092 Uiso 0.0445(15) 1 calc R . P D 2
H28F H 0.5277 0.4126 0.1382 0.092 Uiso 0.0445(15) 1 calc R . P D 2
C29 C 0.2203(4) 0.1534(3) 0.0709(2) 0.0569(8) Uani 1 1 d . . . . .
H29A H 0.2412 0.1427 0.0181 0.085 Uiso 0.9555(15) 1 calc R . P D 1
H29B H 0.3028 0.1182 0.1070 0.085 Uiso 0.9555(15) 1 calc R . P D 1
H29C H 0.1063 0.1135 0.0745 0.085 Uiso 0.9555(15) 1 calc R . P D 1
H29D H 0.1489 0.0966 0.0979 0.085 Uiso 0.0445(15) 1 calc R . P D 2
H29E H 0.1491 0.1950 0.0332 0.085 Uiso 0.0445(15) 1 calc R . P D 2
H29F H 0.2900 0.1099 0.0440 0.085 Uiso 0.0445(15) 1 calc R . P D 2
S1B S 0.7026(6) 1.1433(5) 0.2491(3) 0.03478(18) Uani 0.1173(14) 1 d . . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 0.0070 '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'
F F 0.0580 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4250 '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
C1 N1 C3 113.81(18) . .
C2 N2 C1 113.77(18) . .
C3 N3 C2 113.84(18) . .
C2 N4 C4 120.90(18) . .
C2 N4 C5 120.58(19) . .
C4 N4 C5 116.70(18) . .
C1 N5 H5 114.9 . .
C1 N5 C6 130.2(2) . .
C6 N5 H5 114.9 . .
C3 N6 H6 114.8 . .
C3 N6 C12 130.41(18) . .
C12 N6 H6 114.8 . .
N1 C1 N2 126.10(19) . .
N1 C1 N5 120.19(19) . .
N2 C1 N5 113.69(19) . .
N2 C2 N3 125.86(19) . .
N2 C2 N4 118.21(19) . .
N3 C2 N4 115.92(19) . .
N1 C3 N6 113.65(18) . .
N3 C3 N1 126.4(2) . .
N3 C3 N6 119.96(19) . .
N4 C4 H4A 109.5 . .
N4 C4 H4B 109.5 . .
N4 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N4 C5 H5A 109.5 . .
N4 C5 H5B 109.5 . .
N4 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 N5 125.4(2) . .
C7 C6 C11 118.9(2) . .
C11 C6 N5 115.7(2) . .
C6 C7 H7 120.2 . .
C6 C7 C8 119.6(2) . .
C8 C7 H7 120.2 . .
C7 C8 H8 119.2 . .
C9 C8 C7 121.6(2) . .
C9 C8 H8 119.2 . .
C8 C9 H9 120.6 . .
C8 C9 C10 118.9(2) . .
C10 C9 H9 120.6 . .
C9 C10 H10 119.9 . .
C9 C10 C11 120.2(2) . .
C11 C10 H10 119.9 . .
C6 C11 H11 119.6 . .
C10 C11 C6 120.8(2) . .
C10 C11 H11 119.6 . .
C13 C12 N6 116.86(19) . .
C13 C12 C17 119.0(2) . .
C17 C12 N6 124.2(2) . .
C12 C13 H13 120.3 . .
C14 C13 C12 119.3(2) . .
C14 C13 H13 120.3 . .
C13 C14 H14 119.5 . .
C15 C14 C13 120.9(3) . .
C15 C14 H14 119.5 . .
C14 C15 H15 119.8 . .
C16 C15 C14 120.4(2) . .
C16 C15 H15 119.8 . .
C15 C16 C17 118.9(2) . .
C15 C16 C18A 128.7(2) . .
C15 C16 C18B 100.1(4) . .
C17 C16 C18A 112.4(2) . .
C17 C16 C18B 140.6(4) . .
C12 C17 C16 121.4(2) . .
C12 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C16 C18A H18A 118.3 . .
C19A C18A C16 123.3(3) . .
C19A C18A H18A 118.3 . .
C18A C19A H19A 116.8 . .
C18A C19A C20A 126.5(3) . .
C20A C19A H19A 116.8 . .
C21A C20A C19A 125.0(3) . .
C25A C20A C19A 119.7(3) . .
C25A C20A C21A 115.2(3) . .
C22A C21A C20A 122.0(3) . .
F1A C21A C20A 121.4(2) . .
F1A C21A C22A 116.6(3) . .
C23A C22A C21A 119.7(3) . .
F2A C22A C21A 120.3(3) . .
F2A C22A C23A 120.0(3) . .
C24A C23A C22A 120.6(3) . .
F3A C23A C22A 119.9(3) . .
F3A C23A C24A 119.5(3) . .
C23A C24A C25A 119.4(3) . .
F4A C24A C23A 120.5(3) . .
F4A C24A C25A 120.0(3) . .
C24A C25A C20A 123.1(3) . .
F5A C25A C20A 119.3(3) . .
F5A C25A C24A 117.6(3) . .
C16 C18B H18B 122.0 . .
C19B C18B C16 116.0(6) . .
C19B C18B H18B 122.0 . .
C18B C19B H19B 117.2 . .
C20B C19B C18B 125.6(9) . .
C20B C19B H19B 117.2 . .
C19B C20B C21B 110.5(8) . .
C19B C20B C25B 125.2(9) . .
C25B C20B C21B 124.3(8) . .
C22B C21B C20B 117.8(9) . .
F1B C21B C20B 123.3(8) . .
F1B C21B C22B 118.9(9) . .
C23B C22B C21B 119.4(9) . .
F2B C22B C21B 117.6(9) . .
F2B C22B C23B 123.0(8) . .
C24B C23B C22B 120.5(9) . .
F3B C23B C22B 116.9(9) . .
F3B C23B C24B 122.7(11) . .
C23B C24B C25B 123.2(10) . .
F4B C24B C23B 123.5(10) . .
F4B C24B C25B 113.3(9) . .
C20B C25B C24B 114.7(8) . .
F5B C25B C20B 121.9(9) . .
F5B C25B C24B 123.4(10) . .
O1 S1A C26 106.20(14) . .
O1 S1A C27 103.73(15) . .
C26 S1A C27 97.56(14) . .
S1A C26 H26A 109.5 . .
S1A C26 H26B 109.5 . .
S1A C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
H26D C26 H26E 109.5 . .
H26D C26 H26F 109.5 . .
H26E C26 H26F 109.5 . .
S1B C26 H26D 109.5 . .
S1B C26 H26E 109.5 . .
S1B C26 H26F 109.5 . .
S1A C27 H27A 109.5 . .
S1A C27 H27B 109.5 . .
S1A C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
H27D C27 H27E 109.5 . .
H27D C27 H27F 109.5 . .
H27E C27 H27F 109.5 . .
S1B C27 H27D 109.5 . .
S1B C27 H27E 109.5 . .
S1B C27 H27F 109.5 . .
O2 S2A C28 107.09(13) . .
O2 S2A C29 105.98(15) . .
C28 S2A C29 97.31(17) . .
O2 S2B C29 101.1(7) . .
C28 S2B O2 112.9(9) . .
C28 S2B C29 112.0(8) . .
S2A C28 H28A 109.5 . .
S2A C28 H28B 109.5 . .
S2A C28 H28C 109.5 . .
S2B C28 H28D 109.5 . .
S2B C28 H28E 109.5 . .
S2B C28 H28F 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
H28D C28 H28E 109.5 . .
H28D C28 H28F 109.5 . .
H28E C28 H28F 109.5 . .
S2A C29 H29A 109.5 . .
S2A C29 H29B 109.5 . .
S2A C29 H29C 109.5 . .
S2B C29 H29D 109.5 . .
S2B C29 H29E 109.5 . .
S2B C29 H29F 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
H29D C29 H29E 109.5 . .
H29D C29 H29F 109.5 . .
H29E C29 H29F 109.5 . .
O1 S1B C26 113.9(3) . .
O1 S1B C27 101.9(3) . .
C26 S1B C27 104.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.332(3) .
N1 C3 1.350(3) .
N2 C1 1.355(3) .
N2 C2 1.342(3) .
N3 C2 1.351(3) .
N3 C3 1.334(3) .
N4 C2 1.354(3) .
N4 C4 1.451(3) .
N4 C5 1.455(3) .
N5 H5 0.8600 .
N5 C1 1.361(3) .
N5 C6 1.411(3) .
N6 H6 0.8600 .
N6 C3 1.363(3) .
N6 C12 1.401(3) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.384(3) .
C6 C11 1.399(3) .
C7 H7 0.9300 .
C7 C8 1.394(3) .
C8 H8 0.9300 .
C8 C9 1.380(4) .
C9 H9 0.9300 .
C9 C10 1.385(4) .
C10 H10 0.9300 .
C10 C11 1.388(4) .
C11 H11 0.9300 .
C12 C13 1.395(3) .
C12 C17 1.398(3) .
C13 H13 0.9300 .
C13 C14 1.393(3) .
C14 H14 0.9300 .
C14 C15 1.393(4) .
C15 H15 0.9300 .
C15 C16 1.373(4) .
C16 C17 1.399(3) .
C16 C18A 1.536(4) .
C16 C18B 1.506(6) .
C17 H17 0.9300 .
C18A H18A 0.9300 .
C18A C19A 1.322(4) .
C19A H19A 0.9300 .
C19A C20A 1.476(4) .
C20A C21A 1.409(4) .
C20A C25A 1.396(4) .
C21A C22A 1.385(4) .
C21A F1A 1.343(4) .
C22A C23A 1.374(4) .
C22A F2A 1.340(4) .
C23A C24A 1.362(5) .
C23A F3A 1.338(3) .
C24A C25A 1.382(4) .
C24A F4A 1.341(4) .
C25A F5A 1.344(4) .
C18B H18B 0.9300 .
C18B C19B 1.373(9) .
C19B H19B 0.9300 .
C19B C20B 1.367(8) .
C20B C21B 1.398(9) .
C20B C25B 1.379(9) .
C21B C22B 1.389(9) .
C21B F1B 1.349(9) .
C22B C23B 1.378(10) .
C22B F2B 1.349(9) .
C23B C24B 1.364(10) .
C23B F3B 1.353(9) .
C24B C25B 1.392(9) .
C24B F4B 1.342(9) .
C25B F5B 1.331(9) .
S1A O1 1.513(2) .
S1A C26 1.777(3) .
S1A C27 1.799(3) .
O1 S1B 1.552(6) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C26 H26D 0.9600 .
C26 H26E 0.9600 .
C26 H26F 0.9600 .
C26 S1B 1.593(6) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C27 H27D 0.9600 .
C27 H27E 0.9600 .
C27 H27F 0.9600 .
C27 S1B 1.804(6) .
S2A O2 1.4999(18) .
S2A C28 1.778(3) .
S2A C29 1.789(3) .
S2B O2 1.675(13) .
S2B C28 1.492(15) .
S2B C29 1.734(13) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C28 H28D 0.9600 .
C28 H28E 0.9600 .
C28 H28F 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C29 H29D 0.9600 .
C29 H29E 0.9600 .
C29 H29F 0.9600 .
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
N5 C6 C7 C8 -178.2(2) . . . .
N5 C6 C11 C10 178.2(2) . . . .
N6 C12 C13 C14 -179.5(2) . . . .
N6 C12 C17 C16 180.0(2) . . . .
C1 N1 C3 N3 -4.6(3) . . . .
C1 N1 C3 N6 175.15(18) . . . .
C1 N2 C2 N3 -4.2(3) . . . .
C1 N2 C2 N4 175.87(18) . . . .
C1 N5 C6 C7 -0.4(4) . . . .
C1 N5 C6 C11 179.5(2) . . . .
C2 N2 C1 N1 2.5(3) . . . .
C2 N2 C1 N5 -178.70(17) . . . .
C2 N3 C3 N1 3.1(3) . . . .
C2 N3 C3 N6 -176.55(18) . . . .
C3 N1 C1 N2 1.4(3) . . . .
C3 N1 C1 N5 -177.27(18) . . . .
C3 N3 C2 N2 1.6(3) . . . .
C3 N3 C2 N4 -178.43(18) . . . .
C3 N6 C12 C13 -179.2(2) . . . .
C3 N6 C12 C17 2.0(4) . . . .
C4 N4 C2 N2 7.8(3) . . . .
C4 N4 C2 N3 -172.13(18) . . . .
C5 N4 C2 N2 171.92(19) . . . .
C5 N4 C2 N3 -8.0(3) . . . .
C6 N5 C1 N1 -1.9(3) . . . .
C6 N5 C1 N2 179.3(2) . . . .
C6 C7 C8 C9 -0.4(4) . . . .
C7 C6 C11 C10 -1.9(4) . . . .
C7 C8 C9 C10 -1.0(4) . . . .
C8 C9 C10 C11 1.0(4) . . . .
C9 C10 C11 C6 0.4(4) . . . .
C11 C6 C7 C8 1.9(3) . . . .
C12 N6 C3 N1 -171.9(2) . . . .
C12 N6 C3 N3 7.8(3) . . . .
C12 C13 C14 C15 -0.5(4) . . . .
C13 C12 C17 C16 1.2(3) . . . .
C13 C14 C15 C16 1.0(4) . . . .
C14 C15 C16 C17 -0.4(4) . . . .
C14 C15 C16 C18A -179.4(2) . . . .
C14 C15 C16 C18B -174.9(5) . . . .
C15 C16 C17 C12 -0.7(3) . . . .
C15 C16 C18A C19A 8.3(4) . . . .
C15 C16 C18B C19B -176.7(8) . . . .
C16 C18A C19A C20A 173.9(2) . . . .
C16 C18B C19B C20B -175.9(9) . . . .
C17 C12 C13 C14 -0.6(3) . . . .
C17 C16 C18A C19A -170.8(3) . . . .
C17 C16 C18B C19B 10.9(14) . . . .
C18A C16 C17 C12 178.5(2) . . . .
C18A C19A C20A C21A 4.3(5) . . . .
C18A C19A C20A C25A -172.6(3) . . . .
C19A C20A C21A C22A -176.7(3) . . . .
C19A C20A C21A F1A 3.4(4) . . . .
C19A C20A C25A C24A 176.4(3) . . . .
C19A C20A C25A F5A -3.2(4) . . . .
C20A C21A C22A C23A 0.7(4) . . . .
C20A C21A C22A F2A 180.0(3) . . . .
C21A C20A C25A C24A -0.8(4) . . . .
C21A C20A C25A F5A 179.6(2) . . . .
C21A C22A C23A C24A -1.3(5) . . . .
C21A C22A C23A F3A 179.1(3) . . . .
C22A C23A C24A C25A 0.9(5) . . . .
C22A C23A C24A F4A -179.1(3) . . . .
C23A C24A C25A C20A 0.2(4) . . . .
C23A C24A C25A F5A 179.8(3) . . . .
C25A C20A C21A C22A 0.4(4) . . . .
C25A C20A C21A F1A -179.6(2) . . . .
F1A C21A C22A C23A -179.4(3) . . . .
F1A C21A C22A F2A -0.1(4) . . . .
F2A C22A C23A C24A 179.4(3) . . . .
F2A C22A C23A F3A -0.2(4) . . . .
F3A C23A C24A C25A -179.5(3) . . . .
F3A C23A C24A F4A 0.6(4) . . . .
F4A C24A C25A C20A -179.8(3) . . . .
F4A C24A C25A F5A -0.2(4) . . . .
C18B C16 C17 C12 170.8(7) . . . .
C18B C19B C20B C21B 179.9(11) . . . .
C18B C19B C20B C25B 1.3(19) . . . .
C19B C20B C21B C22B 179.7(11) . . . .
C19B C20B C21B F1B 1.1(16) . . . .
C19B C20B C25B C24B 178.8(11) . . . .
C19B C20B C25B F5B -1(2) . . . .
C20B C21B C22B C23B 2.7(19) . . . .
C20B C21B C22B F2B -179.9(11) . . . .
C21B C20B C25B C24B 0.4(18) . . . .
C21B C20B C25B F5B -179.5(11) . . . .
C21B C22B C23B C24B -2(2) . . . .
C21B C22B C23B F3B 177.2(12) . . . .
C22B C23B C24B C25B 1(2) . . . .
C22B C23B C24B F4B -179.4(13) . . . .
C23B C24B C25B C20B -0.1(19) . . . .
C23B C24B C25B F5B 179.8(12) . . . .
C25B C20B C21B C22B -1.7(19) . . . .
C25B C20B C21B F1B 179.7(12) . . . .
F1B C21B C22B C23B -178.7(12) . . . .
F1B C21B C22B F2B -1.3(18) . . . .
F2B C22B C23B C24B -179.8(12) . . . .
F2B C22B C23B F3B 0(2) . . . .
F3B C23B C24B C25B -178.5(13) . . . .
F3B C23B C24B F4B 1(2) . . . .
F4B C24B C25B C20B -179.6(11) . . . .
F4B C24B C25B F5B 0.3(18) . . . .
