#------------------------------------------------------------------------------
#$Date: 2019-10-07 10:35:44 +0300 (Mon, 07 Oct 2019) $
#$Revision: 219122 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234408.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_7234408
loop_
_publ_author_name
'Elumalai Ramachandran'
'Raghavachari Dhamodharan'
_publ_section_title
;
 Rational design of phenothiazine (PTz) and ethylenedioxythiophene (EDOT)
 based donor-acceptor compounds with a molecular aggregation breaker for
 solid state emission in red and NIR regions
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8642
_journal_page_last               8648
_journal_paper_doi               10.1039/C5TC01423A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C46 H49 N O6 S3'
_chemical_formula_sum            'C46 H49 N O6 S3'
_chemical_formula_weight         808.04
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.032(3)
_cell_angle_beta                 92.318(2)
_cell_angle_gamma                95.724(3)
_cell_formula_units_Z            2
_cell_length_a                   5.3262(3)
_cell_length_b                   13.1770(9)
_cell_length_c                   34.470(2)
_cell_measurement_reflns_used    4483
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2366.2(3)
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997) '
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            21926
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.60
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.9706
_exptl_absorpt_correction_T_min  0.9516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2004)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1691P)²+0.6385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2482
_refine_ls_wR_factor_ref         0.2921
_reflns_number_gt                4335
_reflns_number_total             7690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-8642.cif
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234408
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0573(8) 0.4771(3) 0.26894(13) 0.0406(11) Uani 1 1 d . . .
C2 C 0.2262(9) 0.4798(4) 0.30076(14) 0.0508(12) Uani 1 1 d . . .
H2 H 0.2362 0.5361 0.3214 0.061 Uiso 1 1 calc R . .
C3 C 0.3804(9) 0.4029(4) 0.30318(16) 0.0563(13) Uani 1 1 d . . .
H3 H 0.4958 0.4099 0.3247 0.068 Uiso 1 1 calc R . .
C4 C 0.3659(8) 0.3161(4) 0.27433(15) 0.0495(12) Uani 1 1 d . . .
C5 C 0.1878(9) 0.3093(3) 0.24316(15) 0.0501(12) Uani 1 1 d . . .
H5 H 0.1706 0.2502 0.2237 0.060 Uiso 1 1 calc R . .
C6 C 0.0353(8) 0.3864(3) 0.23980(13) 0.0419(11) Uani 1 1 d . . .
C7 C -0.3370(8) 0.4756(4) 0.20579(13) 0.0458(12) Uani 1 1 d . . .
C8 C -0.5331(9) 0.4775(4) 0.17886(14) 0.0544(13) Uani 1 1 d . . .
H8 H -0.5770 0.4198 0.1592 0.065 Uiso 1 1 calc R . .
C9 C -0.6671(9) 0.5625(5) 0.18020(14) 0.0569(14) Uani 1 1 d . . .
C10 C -0.6081(9) 0.6454(4) 0.21076(14) 0.0588(14) Uani 1 1 d . . .
H10 H -0.6978 0.7029 0.2126 0.071 Uiso 1 1 calc R . .
C11 C -0.4180(9) 0.6431(4) 0.23841(14) 0.0518(13) Uani 1 1 d . . .
H11 H -0.3831 0.6992 0.2590 0.062 Uiso 1 1 calc R . .
C12 C -0.2740(8) 0.5592(4) 0.23680(13) 0.0439(11) Uani 1 1 d . . .
C13 C 0.5313(9) 0.2378(4) 0.27536(16) 0.0554(13) Uani 1 1 d . . .
C14 C 0.6705(9) 0.1711(4) 0.27554(16) 0.0555(13) Uani 1 1 d . . .
C15 C 0.8350(9) 0.0943(4) 0.27420(15) 0.0504(12) Uani 1 1 d . . .
C16 C 1.1599(9) -0.0204(3) 0.28806(16) 0.0508(12) Uani 1 1 d . . .
C17 C 1.0430(10) -0.0482(4) 0.25163(16) 0.0579(14) Uani 1 1 d . . .
C18 C 0.9624(18) -0.1410(7) 0.1870(2) 0.131(3) Uani 1 1 d . . .
H18A H 0.9472 -0.2126 0.1736 0.157 Uiso 1 1 calc R . .
H18B H 1.0650 -0.1000 0.1715 0.157 Uiso 1 1 calc R . .
C19 C 0.7087(19) -0.1053(8) 0.1888(3) 0.162(5) Uani 1 1 d . . .
H19A H 0.6360 -0.1105 0.1622 0.194 Uiso 1 1 calc R . .
H19B H 0.6008 -0.1503 0.2022 0.194 Uiso 1 1 calc R . .
C20 C 0.8575(10) 0.0166(4) 0.24405(16) 0.0588(14) Uani 1 1 d . . .
C21 C 1.3637(9) -0.0629(4) 0.30640(19) 0.0622(15) Uani 1 1 d . . .
H21 H 1.4249 -0.0300 0.3316 0.075 Uiso 1 1 calc R . .
C22 C -0.8701(10) 0.5615(5) 0.15107(15) 0.0701(17) Uani 1 1 d . . .
C23 C -1.0340(11) 0.5599(6) 0.12681(16) 0.083(2) Uani 1 1 d . . .
C24 C -1.2432(10) 0.5429(6) 0.09803(15) 0.085(2) Uani 1 1 d . . .
C25 C -1.5836(12) 0.4669(8) 0.04808(18) 0.098(3) Uani 1 1 d . . .
C26 C -1.5840(11) 0.5682(8) 0.05865(16) 0.092(2) Uani 1 1 d . . .
C27 C -1.7274(17) 0.7254(9) 0.0603(3) 0.141(4) Uani 1 1 d . . .
H27A H -1.8593 0.7339 0.0788 0.170 Uiso 1 1 calc R . .
H27B H -1.7661 0.7640 0.0396 0.170 Uiso 1 1 calc R . .
C28 C -1.499(3) 0.7750(9) 0.0805(3) 0.203(6) Uani 1 1 d . . .
H28A H -1.3942 0.8008 0.0612 0.244 Uiso 1 1 calc R . .
H28B H -1.5407 0.8350 0.0987 0.244 Uiso 1 1 calc R . .
C29 C -1.3839(11) 0.6186(8) 0.08723(16) 0.085(2) Uani 1 1 d . . .
C30 C -1.7565(16) 0.3949(11) 0.0205(2) 0.130(4) Uani 1 1 d . . .
H30 H -1.8818 0.4224 0.0073 0.156 Uiso 1 1 calc R . .
C31 C -0.0003(9) 0.6597(3) 0.29212(13) 0.0452(11) Uani 1 1 d . . .
H31A H -0.0243 0.7163 0.2782 0.054 Uiso 1 1 calc R . .
H31B H 0.1783 0.6639 0.2997 0.054 Uiso 1 1 calc R . .
C32 C -0.1477(9) 0.6738(3) 0.32941(13) 0.0497(12) Uani 1 1 d . . .
H32A H -0.3273 0.6610 0.3221 0.060 Uiso 1 1 calc R . .
H32B H -0.1060 0.6231 0.3453 0.060 Uiso 1 1 calc R . .
C33 C -0.0897(9) 0.7823(4) 0.35400(14) 0.0535(13) Uani 1 1 d . . .
H33A H 0.0877 0.7926 0.3629 0.064 Uiso 1 1 calc R . .
H33B H -0.1178 0.8327 0.3373 0.064 Uiso 1 1 calc R . .
C34 C -0.2444(10) 0.8024(4) 0.38921(15) 0.0586(14) Uani 1 1 d . . .
H34A H -0.1982 0.7585 0.4076 0.070 Uiso 1 1 calc R . .
H34B H -0.4211 0.7823 0.3808 0.070 Uiso 1 1 calc R . .
C35 C -0.2156(10) 0.9137(4) 0.41065(16) 0.0614(14) Uani 1 1 d . . .
H35A H -0.2651 0.9570 0.3923 0.074 Uiso 1 1 calc R . .
H35B H -0.3331 0.9195 0.4315 0.074 Uiso 1 1 calc R . .
C36 C 0.0421(9) 0.9561(4) 0.42848(16) 0.0590(14) Uani 1 1 d . . .
H36A H 0.1587 0.9546 0.4075 0.071 Uiso 1 1 calc R . .
H36B H 0.0963 0.9110 0.4459 0.071 Uiso 1 1 calc R . .
C37 C 0.0595(10) 1.0650(4) 0.45144(16) 0.0620(14) Uani 1 1 d . . .
H37A H 0.0085 1.1100 0.4338 0.074 Uiso 1 1 calc R . .
H37B H -0.0608 1.0666 0.4719 0.074 Uiso 1 1 calc R . .
C38 C 0.3143(10) 1.1087(4) 0.47048(16) 0.0601(14) Uani 1 1 d . . .
H38A H 0.4352 1.1073 0.4501 0.072 Uiso 1 1 calc R . .
H38B H 0.3655 1.0642 0.4883 0.072 Uiso 1 1 calc R . .
C39 C 0.3269(10) 1.2199(4) 0.49359(16) 0.0613(14) Uani 1 1 d . . .
H39A H 0.2716 1.2640 0.4759 0.074 Uiso 1 1 calc R . .
H39B H 0.2085 1.2209 0.5143 0.074 Uiso 1 1 calc R . .
C40 C 0.5834(10) 1.2655(4) 0.51208(17) 0.0655(15) Uani 1 1 d . . .
H40A H 0.6401 1.2208 0.5295 0.079 Uiso 1 1 calc R . .
H40B H 0.7013 1.2657 0.4914 0.079 Uiso 1 1 calc R . .
C41 C 0.5930(10) 1.3725(4) 0.53500(17) 0.0649(15) Uani 1 1 d . . .
H41A H 0.4839 1.3710 0.5568 0.078 Uiso 1 1 calc R . .
H41B H 0.5235 1.4158 0.5181 0.078 Uiso 1 1 calc R . .
C42 C 0.8495(11) 1.4230(4) 0.55135(19) 0.0799(18) Uani 1 1 d . . .
H42A H 0.9204 1.3787 0.5677 0.096 Uiso 1 1 calc R . .
H42B H 0.9573 1.4257 0.5295 0.096 Uiso 1 1 calc R . .
C43 C 0.8615(10) 1.5284(4) 0.57491(18) 0.0736(17) Uani 1 1 d . . .
H43A H 0.7754 1.5237 0.5989 0.088 Uiso 1 1 calc R . .
H43B H 0.7669 1.5698 0.5601 0.088 Uiso 1 1 calc R . .
C44 C 1.1171(11) 1.5854(4) 0.5863(2) 0.0804(18) Uani 1 1 d . . .
H44A H 1.2116 1.5441 0.6011 0.096 Uiso 1 1 calc R . .
H44B H 1.2034 1.5900 0.5623 0.096 Uiso 1 1 calc R . .
C45 C 1.1282(11) 1.6907(5) 0.6097(2) 0.092(2) Uani 1 1 d . . .
H45A H 1.0669 1.6852 0.6355 0.110 Uiso 1 1 calc R . .
H45B H 1.0126 1.7289 0.5970 0.110 Uiso 1 1 calc R . .
C46 C 1.3804(11) 1.7526(5) 0.61559(19) 0.0811(18) Uani 1 1 d . . .
H46A H 1.4907 1.7215 0.6317 0.122 Uiso 1 1 calc R . .
H46B H 1.3627 1.8221 0.6284 0.122 Uiso 1 1 calc R . .
H46C H 1.4506 1.7541 0.5905 0.122 Uiso 1 1 calc R . .
N1 N -0.0743(7) 0.5617(3) 0.26525(10) 0.0423(9) Uani 1 1 d . . .
O7 O 1.0883(8) -0.1335(3) 0.22496(12) 0.0869(13) Uani 1 1 d . . .
O8 O 0.7141(8) 0.0017(3) 0.20958(12) 0.0900(14) Uani 1 1 d . . .
O9 O 1.4597(8) -0.1371(3) 0.29169(14) 0.0888(13) Uani 1 1 d . . .
O10 O -1.7499(9) 0.6235(6) 0.04325(14) 0.119(2) Uani 1 1 d . . .
O11 O -1.3500(9) 0.7191(5) 0.10196(13) 0.1013(16) Uani 1 1 d . . .
O12 O -1.7518(14) 0.3000(7) 0.0130(2) 0.154(3) Uani 1 1 d . . .
S1 S -0.1719(3) 0.36580(11) 0.19802(4) 0.0636(5) Uani 1 1 d . . .
S2 S 1.0420(2) 0.08824(10) 0.31324(4) 0.0609(5) Uani 1 1 d . . .
S3 S -1.3417(3) 0.42092(19) 0.07324(5) 0.1017(7) 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'
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
C2 C1 N1 121.3(4) . .
C2 C1 C6 116.3(4) . .
N1 C1 C6 122.3(4) . .
C3 C2 C1 122.9(4) . .
C3 C2 H2 118.6 . .
C1 C2 H2 118.6 . .
C4 C3 C2 121.0(4) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 116.9(4) . .
C3 C4 C13 121.9(4) . .
C5 C4 C13 121.2(4) . .
C6 C5 C4 123.0(4) . .
C6 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C5 C6 C1 119.8(4) . .
C5 C6 S1 116.5(3) . .
C1 C6 S1 123.7(3) . .
C8 C7 C12 120.4(4) . .
C8 C7 S1 116.3(4) . .
C12 C7 S1 123.3(3) . .
C7 C8 C9 121.9(5) . .
C7 C8 H8 119.0 . .
C9 C8 H8 119.0 . .
C10 C9 C8 118.3(4) . .
C10 C9 C22 121.6(5) . .
C8 C9 C22 120.0(5) . .
C11 C10 C9 120.2(5) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 122.4(5) . .
C10 C11 H11 118.8 . .
C12 C11 H11 118.8 . .
C7 C12 C11 116.7(4) . .
C7 C12 N1 122.9(4) . .
C11 C12 N1 120.4(4) . .
C14 C13 C4 178.9(6) . .
C13 C14 C15 177.6(6) . .
C20 C15 C14 127.2(5) . .
C20 C15 S2 110.3(3) . .
C14 C15 S2 122.5(4) . .
C17 C16 C21 130.7(5) . .
C17 C16 S2 110.0(3) . .
C21 C16 S2 119.3(4) . .
C16 C17 O7 124.1(4) . .
C16 C17 C20 113.4(5) . .
O7 C17 C20 122.4(5) . .
O7 C18 C19 113.3(6) . .
O7 C18 H18A 108.9 . .
C19 C18 H18A 108.9 . .
O7 C18 H18B 108.9 . .
C19 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
O8 C19 C18 112.4(8) . .
O8 C19 H19A 109.1 . .
C18 C19 H19A 109.1 . .
O8 C19 H19B 109.1 . .
C18 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
C15 C20 O8 123.0(4) . .
C15 C20 C17 113.7(5) . .
O8 C20 C17 123.3(5) . .
O9 C21 C16 124.9(6) . .
O9 C21 H21 117.6 . .
C16 C21 H21 117.6 . .
C23 C22 C9 179.0(6) . .
C22 C23 C24 171.7(8) . .
C29 C24 C23 126.3(7) . .
C29 C24 S3 113.5(5) . .
C23 C24 S3 120.2(5) . .
C26 C25 C30 128.6(8) . .
C26 C25 S3 111.7(5) . .
C30 C25 S3 119.6(8) . .
C25 C26 O10 123.7(7) . .
C25 C26 C29 115.2(6) . .
O10 C26 C29 121.1(8) . .
O10 C27 C28 121.3(8) . .
O10 C27 H27A 107.0 . .
C28 C27 H27A 107.0 . .
O10 C27 H27B 107.0 . .
C28 C27 H27B 107.0 . .
H27A C27 H27B 106.8 . .
O11 C28 C27 119.6(11) . .
O11 C28 H28A 107.4 . .
C27 C28 H28A 107.4 . .
O11 C28 H28B 107.4 . .
C27 C28 H28B 107.4 . .
H28A C28 H28B 107.0 . .
O11 C29 C24 126.2(6) . .
O11 C29 C26 125.1(7) . .
C24 C29 C26 108.6(8) . .
O12 C30 C25 125.5(10) . .
O12 C30 H30 117.2 . .
C25 C30 H30 117.2 . .
N1 C31 C32 114.0(4) . .
N1 C31 H31A 108.8 . .
C32 C31 H31A 108.8 . .
N1 C31 H31B 108.8 . .
C32 C31 H31B 108.8 . .
H31A C31 H31B 107.7 . .
C33 C32 C31 112.3(4) . .
C33 C32 H32A 109.1 . .
C31 C32 H32A 109.1 . .
C33 C32 H32B 109.1 . .
C31 C32 H32B 109.1 . .
H32A C32 H32B 107.9 . .
C34 C33 C32 114.2(4) . .
C34 C33 H33A 108.7 . .
C32 C33 H33A 108.7 . .
C34 C33 H33B 108.7 . .
C32 C33 H33B 108.7 . .
H33A C33 H33B 107.6 . .
C33 C34 C35 114.8(4) . .
C33 C34 H34A 108.6 . .
C35 C34 H34A 108.6 . .
C33 C34 H34B 108.6 . .
C35 C34 H34B 108.6 . .
H34A C34 H34B 107.5 . .
C36 C35 C34 116.3(4) . .
C36 C35 H35A 108.2 . .
C34 C35 H35A 108.2 . .
C36 C35 H35B 108.2 . .
C34 C35 H35B 108.2 . .
H35A C35 H35B 107.4 . .
C35 C36 C37 114.6(4) . .
C35 C36 H36A 108.6 . .
C37 C36 H36A 108.6 . .
C35 C36 H36B 108.6 . .
C37 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
C38 C37 C36 115.9(4) . .
C38 C37 H37A 108.3 . .
C36 C37 H37A 108.3 . .
C38 C37 H37B 108.3 . .
C36 C37 H37B 108.3 . .
H37A C37 H37B 107.4 . .
C37 C38 C39 114.8(4) . .
C37 C38 H38A 108.6 . .
C39 C38 H38A 108.6 . .
C37 C38 H38B 108.6 . .
C39 C38 H38B 108.6 . .
H38A C38 H38B 107.5 . .
C40 C39 C38 115.2(4) . .
C40 C39 H39A 108.5 . .
C38 C39 H39A 108.5 . .
C40 C39 H39B 108.5 . .
C38 C39 H39B 108.5 . .
H39A C39 H39B 107.5 . .
C41 C40 C39 114.9(5) . .
C41 C40 H40A 108.6 . .
C39 C40 H40A 108.6 . .
C41 C40 H40B 108.6 . .
C39 C40 H40B 108.6 . .
H40A C40 H40B 107.5 . .
C40 C41 C42 116.1(5) . .
C40 C41 H41A 108.3 . .
C42 C41 H41A 108.3 . .
C40 C41 H41B 108.3 . .
C42 C41 H41B 108.3 . .
H41A C41 H41B 107.4 . .
C43 C42 C41 116.8(5) . .
C43 C42 H42A 108.1 . .
C41 C42 H42A 108.1 . .
C43 C42 H42B 108.1 . .
C41 C42 H42B 108.1 . .
H42A C42 H42B 107.3 . .
C42 C43 C44 117.2(5) . .
C42 C43 H43A 108.0 . .
C44 C43 H43A 108.0 . .
C42 C43 H43B 108.0 . .
C44 C43 H43B 108.0 . .
H43A C43 H43B 107.2 . .
C45 C44 C43 117.1(5) . .
C45 C44 H44A 108.0 . .
C43 C44 H44A 108.0 . .
C45 C44 H44B 108.0 . .
C43 C44 H44B 108.0 . .
H44A C44 H44B 107.3 . .
C44 C45 C46 116.4(5) . .
C44 C45 H45A 108.2 . .
C46 C45 H45A 108.2 . .
C44 C45 H45B 108.2 . .
C46 C45 H45B 108.2 . .
H45A C45 H45B 107.3 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C1 N1 C12 124.1(4) . .
C1 N1 C31 118.4(3) . .
C12 N1 C31 117.5(3) . .
C17 O7 C18 113.9(4) . .
C20 O8 C19 110.7(4) . .
C26 O10 C27 113.9(6) . .
C29 O11 C28 111.3(6) . .
C6 S1 C7 102.5(2) . .
C15 S2 C16 92.5(2) . .
C24 S3 C25 91.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.383(6) .
C1 N1 1.396(5) .
C1 C6 1.412(6) .
C2 C3 1.378(6) .
C2 H2 0.9300 .
C3 C4 1.372(7) .
C3 H3 0.9300 .
C4 C5 1.389(6) .
C4 C13 1.425(6) .
C5 C6 1.379(6) .
C5 H5 0.9300 .
C6 S1 1.744(4) .
C7 C8 1.374(6) .
C7 C12 1.398(6) .
C7 S1 1.754(5) .
C8 C9 1.383(7) .
C8 H8 0.9300 .
C9 C10 1.380(7) .
C9 C22 1.443(7) .
C10 C11 1.368(6) .
C10 H10 0.9300 .
C11 C12 1.402(6) .
C11 H11 0.9300 .
C12 N1 1.411(5) .
C13 C14 1.206(6) .
C14 C15 1.399(6) .
C15 C20 1.344(7) .
C15 S2 1.723(5) .
C16 C17 1.353(7) .
C16 C21 1.442(7) .
C16 S2 1.729(5) .
C17 O7 1.371(6) .
C17 C20 1.414(6) .
C18 O7 1.429(8) .
C18 C19 1.475(11) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O8 1.462(9) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 O8 1.360(6) .
C21 O9 1.193(6) .
C21 H21 0.9300 .
C22 C23 1.180(7) .
C23 C24 1.435(7) .
C24 C29 1.397(9) .
C24 S3 1.704(8) .
C25 C26 1.322(11) .
C25 C30 1.446(12) .
C25 S3 1.740(7) .
C26 O10 1.348(8) .
C26 C29 1.447(9) .
C27 O10 1.360(10) .
C27 C28 1.416(13) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 O11 1.407(9) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 O11 1.325(9) .
C30 O12 1.235(12) .
C30 H30 0.9300 .
C31 N1 1.460(5) .
C31 C32 1.526(6) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.525(6) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.495(7) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.512(6) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.495(7) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.505(7) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.498(7) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.534(7) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.505(7) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.487(7) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.501(7) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.476(7) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.490(7) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.474(8) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.487(8) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 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
N1 C1 C2 C3 -172.4(4) . . . .
C6 C1 C2 C3 4.7(7) . . . .
C1 C2 C3 C4 -2.8(8) . . . .
C2 C3 C4 C5 -0.8(8) . . . .
C2 C3 C4 C13 177.1(5) . . . .
C3 C4 C5 C6 2.1(8) . . . .
C13 C4 C5 C6 -175.8(5) . . . .
C4 C5 C6 C1 0.0(7) . . . .
C4 C5 C6 S1 178.5(4) . . . .
C2 C1 C6 C5 -3.3(7) . . . .
N1 C1 C6 C5 173.8(4) . . . .
C2 C1 C6 S1 178.3(4) . . . .
N1 C1 C6 S1 -4.6(7) . . . .
C12 C7 C8 C9 2.9(8) . . . .
S1 C7 C8 C9 -175.7(4) . . . .
C7 C8 C9 C10 -3.2(8) . . . .
C7 C8 C9 C22 179.4(5) . . . .
C8 C9 C10 C11 1.2(8) . . . .
C22 C9 C10 C11 178.6(5) . . . .
C9 C10 C11 C12 1.1(8) . . . .
C8 C7 C12 C11 -0.6(7) . . . .
S1 C7 C12 C11 177.9(4) . . . .
C8 C7 C12 N1 -179.8(4) . . . .
S1 C7 C12 N1 -1.4(7) . . . .
C10 C11 C12 C7 -1.4(7) . . . .
C10 C11 C12 N1 177.9(5) . . . .
C3 C4 C13 C14 -156(100) . . . .
C5 C4 C13 C14 22(31) . . . .
C4 C13 C14 C15 34(38) . . . .
C13 C14 C15 C20 -48(14) . . . .
C13 C14 C15 S2 132(14) . . . .
C21 C16 C17 O7 6.0(9) . . . .
S2 C16 C17 O7 -177.6(4) . . . .
C21 C16 C17 C20 -177.1(5) . . . .
S2 C16 C17 C20 -0.7(6) . . . .
O7 C18 C19 O8 57.2(12) . . . .
C14 C15 C20 O8 -0.7(9) . . . .
S2 C15 C20 O8 179.0(4) . . . .
C14 C15 C20 C17 179.6(5) . . . .
S2 C15 C20 C17 -0.7(6) . . . .
C16 C17 C20 C15 0.9(7) . . . .
O7 C17 C20 C15 177.9(5) . . . .
C16 C17 C20 O8 -178.8(5) . . . .
O7 C17 C20 O8 -1.8(9) . . . .
C17 C16 C21 O9 -3.6(10) . . . .
S2 C16 C21 O9 -179.7(5) . . . .
C10 C9 C22 C23 143(45) . . . .
C8 C9 C22 C23 -40(46) . . . .
C9 C22 C23 C24 81(46) . . . .
C22 C23 C24 C29 153(4) . . . .
C22 C23 C24 S3 -27(4) . . . .
C30 C25 C26 O10 -2.8(13) . . . .
S3 C25 C26 O10 179.1(5) . . . .
C30 C25 C26 C29 179.8(7) . . . .
S3 C25 C26 C29 1.8(8) . . . .
O10 C27 C28 O11 -34.8(18) . . . .
C23 C24 C29 O11 -0.7(10) . . . .
S3 C24 C29 O11 179.4(5) . . . .
C23 C24 C29 C26 -177.5(6) . . . .
S3 C24 C29 C26 2.6(7) . . . .
C25 C26 C29 O11 -179.6(6) . . . .
O10 C26 C29 O11 2.9(10) . . . .
C25 C26 C29 C24 -2.8(8) . . . .
O10 C26 C29 C24 179.8(5) . . . .
C26 C25 C30 O12 -177.0(10) . . . .
S3 C25 C30 O12 0.9(14) . . . .
N1 C31 C32 C33 -172.5(4) . . . .
C31 C32 C33 C34 175.5(4) . . . .
C32 C33 C34 C35 -171.9(4) . . . .
C33 C34 C35 C36 -62.6(6) . . . .
C34 C35 C36 C37 -176.8(5) . . . .
C35 C36 C37 C38 178.6(5) . . . .
C36 C37 C38 C39 179.8(5) . . . .
C37 C38 C39 C40 -178.7(5) . . . .
C38 C39 C40 C41 -179.0(5) . . . .
C39 C40 C41 C42 -175.8(5) . . . .
C40 C41 C42 C43 -178.7(6) . . . .
C41 C42 C43 C44 -171.2(6) . . . .
C42 C43 C44 C45 179.9(6) . . . .
C43 C44 C45 C46 -171.0(6) . . . .
C2 C1 N1 C12 -170.7(4) . . . .
C6 C1 N1 C12 12.4(7) . . . .
C2 C1 N1 C31 10.0(7) . . . .
C6 C1 N1 C31 -167.0(4) . . . .
C7 C12 N1 C1 -9.3(7) . . . .
C11 C12 N1 C1 171.5(4) . . . .
C7 C12 N1 C31 170.0(4) . . . .
C11 C12 N1 C31 -9.2(6) . . . .
C32 C31 N1 C1 -92.3(5) . . . .
C32 C31 N1 C12 88.3(5) . . . .
C16 C17 O7 C18 -173.7(7) . . . .
C20 C17 O7 C18 9.6(9) . . . .
C19 C18 O7 C17 -36.5(11) . . . .
C15 C20 O8 C19 -158.9(7) . . . .
C17 C20 O8 C19 20.8(9) . . . .
C18 C19 O8 C20 -47.1(10) . . . .
C25 C26 O10 C27 175.7(9) . . . .
C29 C26 O10 C27 -7.1(10) . . . .
C28 C27 O10 C26 22.5(15) . . . .
C24 C29 O11 C28 171.2(9) . . . .
C26 C29 O11 C28 -12.5(11) . . . .
C27 C28 O11 C29 27.1(15) . . . .
C5 C6 S1 C7 177.5(4) . . . .
C1 C6 S1 C7 -4.1(5) . . . .
C8 C7 S1 C6 -174.5(4) . . . .
C12 C7 S1 C6 7.0(5) . . . .
C20 C15 S2 C16 0.3(4) . . . .
C14 C15 S2 C16 180.0(4) . . . .
C17 C16 S2 C15 0.2(4) . . . .
C21 C16 S2 C15 177.1(4) . . . .
C29 C24 S3 C25 -1.5(5) . . . .
C23 C24 S3 C25 178.6(5) . . . .
C26 C25 S3 C24 -0.2(6) . . . .
C30 C25 S3 C24 -178.4(6) . . . .
