#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:06:51 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126645.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_7126645
loop_
_publ_author_name
'Denißen, Melanie'
'Hannen, Ricarda'
'Itskalov, Dana'
'Biesen, Lukas'
'Nirmalananthan-Budau, Nithiya'
'Hoffmann, Katrin'
'Reiss, Guido J.'
'Resch-Genger, Ute'
'Müller, Thomas J J'
_publ_section_title
;
 One-pot synthesis of a white-light emissive bichromophore operated by
 aggregation-induced dual emission (AIDE) and partial energy transfer.
;
_journal_issue                   54
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7407
_journal_page_last               7410
_journal_paper_doi               10.1039/d0cc03451g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C61 H54 N4 O5 S'
_chemical_formula_weight         955.14
_chemical_name_systematic
(E)-3-((E)-3-(4-((4'-(bis(4-methoxyphenyl)amino)-[1,1'-biphenyl]-4-yl)methyl)piperazin-1-yl)-1,3-diphenylallylidene)-1-tosylindolin-2-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1pk55l
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-29 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.974(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.915(3)
_cell_length_b                   9.9907(9)
_cell_length_c                   26.883(2)
_cell_measurement_reflns_used    7676
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      59.75
_cell_measurement_theta_min      3.36
_cell_volume                     10032.9(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      292(2)
_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_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51816
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        59.998
_diffrn_reflns_theta_max         59.998
_diffrn_reflns_theta_min         2.365
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       'thin needles'
_exptl_crystal_F_000             4032
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         7447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0485
_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)+(0.0180P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5099
_reflns_number_total             7447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03451g2.cif
_cod_data_source_block           15runs
_cod_depositor_comments          'Adding full bibliography for 7126645.cif.'
_cod_original_cell_volume        10032.8(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7126645
_publcif_datablock.id            {81969e33-7be9-4cfb-bd55-b896bd100cdc}
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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
O1 O 0.21898(5) 0.4139(2) -0.14981(7) 0.0853(6) Uani 1 1 d . . . . .
N1 N 0.16742(6) 0.4900(2) -0.22442(8) 0.0805(7) Uani 1 1 d . . . . .
C1 C 0.19016(7) 0.4705(3) -0.16642(10) 0.0714(7) Uani 1 1 d . . . . .
N2 N 0.27653(6) 0.4445(2) 0.03576(8) 0.0769(6) Uani 1 1 d . . . . .
C2 C 0.17093(7) 0.5238(3) -0.13694(10) 0.0645(7) Uani 1 1 d . . . . .
S1 S 0.17837(2) 0.42561(10) -0.27185(3) 0.0929(3) Uani 1 1 d . . . . .
O2 O 0.21304(6) 0.4728(2) -0.26037(9) 0.1064(7) Uani 1 1 d . . . . .
O3 O 0.14860(6) 0.4537(3) -0.32467(7) 0.1151(8) Uani 1 1 d . . . . .
N3 N 0.35109(6) 0.3742(2) 0.08712(8) 0.0696(6) Uani 1 1 d . . . . .
C3 C 0.13645(7) 0.5731(3) -0.17976(10) 0.0644(6) Uani 1 1 d . . . . .
O4 O 0.46966(6) 0.1268(2) 0.65510(9) 0.0955(6) Uani 1 1 d . . . . .
N4 N 0.53300(6) 0.2769(2) 0.52093(9) 0.0802(6) Uani 1 1 d . . . . .
C4 C 0.10739(7) 0.6360(3) -0.17838(11) 0.0759(8) Uani 1 1 d . . . . .
H4 H 0.1071 0.6500 -0.1444 0.091 Uiso 1 1 calc R U . . .
O5 O 0.67491(8) 0.4589(3) 0.62254(11) 0.1371(9) Uani 1 1 d . . . . .
C5 C 0.07893(8) 0.6778(3) -0.22732(12) 0.0843(8) Uani 1 1 d . . . . .
H5 H 0.0595 0.7195 -0.2259 0.101 Uiso 1 1 calc R U . . .
C6 C 0.07866(8) 0.6593(3) -0.27804(13) 0.0866(9) Uani 1 1 d . . . . .
H6 H 0.0594 0.6898 -0.3104 0.104 Uiso 1 1 calc R U . . .
C7 C 0.10680(8) 0.5959(3) -0.28148(11) 0.0822(8) Uani 1 1 d . . . . .
H7 H 0.1069 0.5830 -0.3157 0.099 Uiso 1 1 calc R U . . .
C8 C 0.13485(7) 0.5522(3) -0.23251(10) 0.0708(7) Uani 1 1 d . . . . .
C9 C 0.18522(7) 0.5258(2) -0.07910(10) 0.0643(7) Uani 1 1 d . . . . .
C10 C 0.16036(7) 0.5656(3) -0.05557(10) 0.0653(7) Uani 1 1 d . . . . .
C11 C 0.15815(8) 0.6940(3) -0.03867(11) 0.0768(8) Uani 1 1 d . . . . .
H11 H 0.1733 0.7602 -0.0402 0.092 Uiso 1 1 calc R U . . .
C12 C 0.13353(9) 0.7249(4) -0.01938(13) 0.0939(9) Uani 1 1 d . . . . .
H12 H 0.1323 0.8117 -0.0078 0.113 Uiso 1 1 calc R U . . .
C13 C 0.11099(9) 0.6282(4) -0.01720(14) 0.1019(10) Uani 1 1 d . . . . .
H13 H 0.0943 0.6497 -0.0046 0.122 Uiso 1 1 calc R U . . .
C14 C 0.11303(8) 0.4999(4) -0.03347(13) 0.0923(9) Uani 1 1 d . . . . .
H14 H 0.0980 0.4341 -0.0315 0.111 Uiso 1 1 calc R U . . .
C15 C 0.13762(8) 0.4686(3) -0.05288(11) 0.0780(8) Uani 1 1 d . . . . .
H15 H 0.1388 0.3816 -0.0642 0.094 Uiso 1 1 calc R U . . .
C16 C 0.22062(7) 0.4798(3) -0.04480(10) 0.0709(7) Uani 1 1 d . . . . .
H16 H 0.2310 0.4345 -0.0640 0.085 Uiso 1 1 calc R U . . .
C17 C 0.24232(7) 0.4904(3) 0.01184(10) 0.0679(7) Uani 1 1 d . . . . .
C18 C 0.23140(7) 0.5633(3) 0.05012(10) 0.0681(7) Uani 1 1 d . . . . .
C19 C 0.20990(8) 0.5048(3) 0.07026(11) 0.0800(8) Uani 1 1 d . . . . .
H19 H 0.2026 0.4165 0.0610 0.096 Uiso 1 1 calc R U . . .
C20 C 0.19908(9) 0.5756(4) 0.10401(12) 0.0949(10) Uani 1 1 d . . . . .
H20 H 0.1844 0.5353 0.1172 0.114 Uiso 1 1 calc R U . . .
C21 C 0.20996(10) 0.7051(4) 0.11807(13) 0.1030(11) Uani 1 1 d . . . . .
H21 H 0.2023 0.7536 0.1402 0.124 Uiso 1 1 calc R U . . .
C22 C 0.23234(9) 0.7638(3) 0.09949(13) 0.0990(10) Uani 1 1 d . . . . .
H22 H 0.2403 0.8510 0.1099 0.119 Uiso 1 1 calc R U . . .
C23 C 0.24287(8) 0.6931(3) 0.06548(11) 0.0825(8) Uani 1 1 d . . . . .
H23 H 0.2578 0.7332 0.0528 0.099 Uiso 1 1 calc R U . . .
C24 C 0.29705(7) 0.4210(3) 0.09632(10) 0.0798(8) Uani 1 1 d . . . . .
H24A H 0.2949 0.3278 0.1045 0.096 Uiso 1 1 calc R U . . .
H24B H 0.2874 0.4757 0.1161 0.096 Uiso 1 1 calc R U . . .
C25 C 0.33579(7) 0.4549(3) 0.11592(10) 0.0772(8) Uani 1 1 d . . . . .
H25A H 0.3380 0.5489 0.1091 0.093 Uiso 1 1 calc R U . . .
H25B H 0.3489 0.4393 0.1558 0.093 Uiso 1 1 calc R U . . .
C26 C 0.29207(7) 0.3720(3) 0.00472(11) 0.0805(8) Uani 1 1 d . . . . .
H26A H 0.2797 0.3974 -0.0343 0.097 Uiso 1 1 calc R U . . .
H26B H 0.2888 0.2766 0.0072 0.097 Uiso 1 1 calc R U . . .
C27 C 0.33127(7) 0.4019(3) 0.02718(10) 0.0730(7) Uani 1 1 d . . . . .
H27A H 0.3411 0.3480 0.0074 0.088 Uiso 1 1 calc R U . . .
H27B H 0.3343 0.4953 0.0205 0.088 Uiso 1 1 calc R U . . .
C28 C 0.38926(7) 0.4013(3) 0.10695(10) 0.0789(8) Uani 1 1 d . . . . .
H28A H 0.3923 0.4942 0.0994 0.095 Uiso 1 1 calc R U . . .
H28B H 0.3981 0.3460 0.0863 0.095 Uiso 1 1 calc R U . . .
C29 C 0.41137(7) 0.3746(3) 0.16872(10) 0.0692(7) Uani 1 1 d . . . . .
C30 C 0.40854(7) 0.2568(3) 0.19315(11) 0.0765(8) Uani 1 1 d . . . . .
H30 H 0.3928 0.1910 0.1711 0.092 Uiso 1 1 calc R U . . .
C31 C 0.42874(7) 0.2346(3) 0.24991(11) 0.0717(7) Uani 1 1 d . . . . .
H31 H 0.4262 0.1544 0.2653 0.086 Uiso 1 1 calc R U . . .
C32 C 0.45260(7) 0.3298(3) 0.28407(10) 0.0673(7) Uani 1 1 d . . . . .
C33 C 0.45584(8) 0.4465(3) 0.25906(11) 0.0872(9) Uani 1 1 d . . . . .
H33 H 0.4720 0.5118 0.2807 0.105 Uiso 1 1 calc R U . . .
C34 C 0.43548(8) 0.4678(3) 0.20233(11) 0.0839(8) Uani 1 1 d . . . . .
H34 H 0.4382 0.5473 0.1867 0.101 Uiso 1 1 calc R U . . .
C35 C 0.47360(7) 0.3101(3) 0.34559(10) 0.0673(7) Uani 1 1 d . . . . .
C36 C 0.51009(7) 0.3350(3) 0.37265(11) 0.0725(7) Uani 1 1 d . . . . .
H36 H 0.5217 0.3606 0.3518 0.087 Uiso 1 1 calc R U . . .
C37 C 0.52975(7) 0.3226(3) 0.43008(11) 0.0720(7) Uani 1 1 d . . . . .
H37 H 0.5543 0.3386 0.4469 0.086 Uiso 1 1 calc R U . . .
C38 C 0.51330(7) 0.2868(3) 0.46288(11) 0.0675(7) Uani 1 1 d . . . . .
C39 C 0.47675(7) 0.2593(3) 0.43574(11) 0.0713(7) Uani 1 1 d . . . . .
H39 H 0.4651 0.2329 0.4564 0.086 Uiso 1 1 calc R U . . .
C40 C 0.45756(7) 0.2708(3) 0.37811(11) 0.0737(7) Uani 1 1 d . . . . .
H41 H 0.4332 0.2516 0.3610 0.088 Uiso 1 1 calc R U . . .
C41 C 0.51605(7) 0.2362(3) 0.55451(10) 0.0712(7) Uani 1 1 d . . . . .
C42 C 0.50259(8) 0.3289(3) 0.57760(13) 0.0844(8) Uani 1 1 d . . . . .
H42 H 0.5042 0.4196 0.5712 0.101 Uiso 1 1 calc R U . . .
C43 C 0.48670(8) 0.2893(3) 0.61018(13) 0.0850(8) Uani 1 1 d . . . . .
H43 H 0.4773 0.3531 0.6251 0.102 Uiso 1 1 calc R U . . .
C44 C 0.48463(7) 0.1554(3) 0.62067(11) 0.0749(7) Uani 1 1 d . . . . .
C45 C 0.49769(7) 0.0621(3) 0.59743(11) 0.0781(8) Uani 1 1 d . . . . .
H45 H 0.4960 -0.0285 0.6037 0.094 Uiso 1 1 calc R U . . .
C46 C 0.51345(8) 0.1033(3) 0.56461(11) 0.0783(8) Uani 1 1 d . . . . .
H46 H 0.5224 0.0396 0.5491 0.094 Uiso 1 1 calc R U . . .
C47 C 0.47011(9) -0.0100(4) 0.67061(15) 0.1076(11) Uani 1 1 d . . . . .
H47A H 0.4944 -0.0417 0.6885 0.161 Uiso 1 1 calc R U . . .
H47B H 0.4565 -0.0626 0.6379 0.161 Uiso 1 1 calc R U . . .
H47C H 0.4598 -0.0177 0.6959 0.161 Uiso 1 1 calc R U . . .
C48 C 0.56972(7) 0.3185(3) 0.54847(11) 0.0734(7) Uani 1 1 d . . . . .
C49 C 0.59676(9) 0.2275(3) 0.57068(13) 0.0920(9) Uani 1 1 d . . . . .
H49 H 0.5916 0.1366 0.5690 0.110 Uiso 1 1 calc R U . . .
C50 C 0.63288(9) 0.2713(4) 0.59641(13) 0.0993(10) Uani 1 1 d . . . . .
H50 H 0.6515 0.2096 0.6116 0.119 Uiso 1 1 calc R U . . .
C51 C 0.63992(10) 0.4033(5) 0.59861(13) 0.0991(10) Uani 1 1 d . . . . .
C52 C 0.61337(10) 0.4942(4) 0.57707(16) 0.1119(11) Uani 1 1 d . . . . .
H52 H 0.6187 0.5850 0.5787 0.134 Uiso 1 1 calc R U . . .
C53 C 0.57854(9) 0.4520(3) 0.55277(14) 0.0971(10) Uani 1 1 d . . . . .
H53 H 0.5603 0.5153 0.5388 0.116 Uiso 1 1 calc R U . . .
C54 C 0.70241(11) 0.3731(5) 0.64390(18) 0.1514(18) Uani 1 1 d . . . . .
H54A H 0.7029 0.3305 0.6763 0.227 Uiso 1 1 calc R U . . .
H54B H 0.7244 0.4208 0.6542 0.227 Uiso 1 1 calc R U . . .
H54C H 0.6996 0.3065 0.6165 0.227 Uiso 1 1 calc R U . . .
C55 C 0.18005(8) 0.2541(3) -0.25977(11) 0.0834(9) Uani 1 1 d . . . . .
C56 C 0.14857(9) 0.1842(5) -0.27349(14) 0.1089(12) Uani 1 1 d . . . . .
H56 H 0.1268 0.2293 -0.2890 0.131 Uiso 1 1 calc R U . . .
C57 C 0.14944(11) 0.0490(5) -0.26436(16) 0.1158(13) Uani 1 1 d . . . . .
H57 H 0.1281 0.0037 -0.2735 0.139 Uiso 1 1 calc R U . . .
C58 C 0.18105(12) -0.0213(5) -0.24203(14) 0.1063(11) Uani 1 1 d . . . . .
C59 C 0.21207(10) 0.0490(4) -0.22860(13) 0.1007(10) Uani 1 1 d . . . . .
H59 H 0.2337 0.0031 -0.2134 0.121 Uiso 1 1 calc R U . . .
C60 C 0.21213(8) 0.1853(4) -0.23694(12) 0.0918(9) Uani 1 1 d . . . . .
H60 H 0.2336 0.2304 -0.2273 0.110 Uiso 1 1 calc R U . . .
C61 C 0.18179(13) -0.1691(4) -0.23162(17) 0.1450(16) Uani 1 1 d . . . . .
H61A H 0.2061 -0.1998 -0.2140 0.218 Uiso 1 1 calc R U . . .
H61B H 0.1688 -0.2150 -0.2665 0.218 Uiso 1 1 calc R U . . .
H61C H 0.1709 -0.1871 -0.2077 0.218 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
_geom_angle_publ_flag
C8 N1 C1 110.3(2) . . ?
C8 N1 S1 128.95(17) . . ?
C1 N1 S1 120.30(19) . . ?
O1 C1 N1 121.6(2) . . ?
O1 C1 C2 131.9(2) . . ?
N1 C1 C2 106.5(2) . . ?
C17 N2 C26 123.0(2) . . ?
C17 N2 C24 122.6(2) . . ?
C26 N2 C24 111.3(2) . . ?
C9 C2 C1 123.2(2) . . ?
C9 C2 C3 130.1(2) . . ?
C1 C2 C3 106.6(2) . . ?
O2 S1 O3 119.73(14) . . ?
O2 S1 N1 108.35(13) . . ?
O3 S1 N1 105.36(12) . . ?
O2 S1 C55 109.57(15) . . ?
O3 S1 C55 108.79(16) . . ?
N1 S1 C55 103.83(13) . . ?
C25 N3 C28 112.1(2) . . ?
C25 N3 C27 108.3(2) . . ?
C28 N3 C27 110.3(2) . . ?
C4 C3 C8 117.0(2) . . ?
C4 C3 C2 134.2(2) . . ?
C8 C3 C2 108.8(2) . . ?
C44 O4 C47 116.8(2) . . ?
C38 N4 C48 120.5(2) . . ?
C38 N4 C41 120.7(2) . . ?
C48 N4 C41 118.6(2) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C54 O5 C51 117.0(4) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C8 117.8(3) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C7 C8 C3 123.1(3) . . ?
C7 C8 N1 128.8(2) . . ?
C3 C8 N1 107.9(2) . . ?
C2 C9 C16 120.9(2) . . ?
C2 C9 C10 116.6(2) . . ?
C16 C9 C10 122.2(2) . . ?
C11 C10 C15 118.9(3) . . ?
C11 C10 C9 123.4(2) . . ?
C15 C10 C9 117.6(2) . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 120.6(3) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C9 131.5(2) . . ?
C17 C16 H16 114.2 . . ?
C9 C16 H16 114.2 . . ?
N2 C17 C16 121.5(2) . . ?
N2 C17 C18 115.3(2) . . ?
C16 C17 C18 123.0(2) . . ?
C19 C18 C23 119.0(3) . . ?
C19 C18 C17 121.6(3) . . ?
C23 C18 C17 119.4(2) . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C18 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
N2 C24 C25 110.4(2) . . ?
N2 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
N2 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N3 C25 C24 110.9(2) . . ?
N3 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
N2 C26 C27 111.2(2) . . ?
N2 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
N2 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N3 C27 C26 112.1(2) . . ?
N3 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
N3 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
N3 C28 C29 113.0(2) . . ?
N3 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
N3 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C34 C29 C30 117.6(2) . . ?
C34 C29 C28 120.4(3) . . ?
C30 C29 C28 122.1(3) . . ?
C29 C30 C31 121.3(3) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C33 C32 C31 117.2(2) . . ?
C33 C32 C35 120.8(2) . . ?
C31 C32 C35 122.0(2) . . ?
C32 C33 C34 121.2(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C29 C34 C33 121.6(3) . . ?
C29 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C40 C35 C36 117.2(2) . . ?
C40 C35 C32 121.9(2) . . ?
C36 C35 C32 120.9(2) . . ?
C35 C36 C37 121.7(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C38 120.9(3) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 117.6(2) . . ?
C37 C38 N4 120.9(2) . . ?
C39 C38 N4 121.5(2) . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C35 C40 C39 121.9(3) . . ?
C35 C40 H41 119.0 . . ?
C39 C40 H41 119.0 . . ?
C46 C41 C42 118.6(3) . . ?
C46 C41 N4 120.3(3) . . ?
C42 C41 N4 121.0(3) . . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C44 120.2(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
O4 C44 C45 124.7(3) . . ?
O4 C44 C43 115.7(3) . . ?
C45 C44 C43 119.5(3) . . ?
C44 C45 C46 119.6(3) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 121.3(3) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 118.2(3) . . ?
C49 C48 N4 121.2(3) . . ?
C53 C48 N4 120.6(3) . . ?
C48 C49 C50 120.0(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 119.2(3) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C52 121.3(3) . . ?
C50 C51 O5 124.3(4) . . ?
C52 C51 O5 114.4(4) . . ?
C51 C52 C53 119.5(4) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C48 121.9(3) . . ?
C52 C53 H53 119.1 . . ?
C48 C53 H53 119.1 . . ?
O5 C54 H54A 109.5 . . ?
O5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 119.0(4) . . ?
C60 C55 S1 121.5(3) . . ?
C56 C55 S1 119.5(3) . . ?
C57 C56 C55 120.2(4) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 121.6(4) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C59 C58 C57 117.6(4) . . ?
C59 C58 C61 121.1(4) . . ?
C57 C58 C61 121.2(4) . . ?
C58 C59 C60 122.2(4) . . ?
C58 C59 H59 118.9 . . ?
C60 C59 H59 118.9 . . ?
C59 C60 C55 119.3(3) . . ?
C59 C60 H60 120.3 . . ?
C55 C60 H60 120.3 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.220(3) . ?
N1 C8 1.424(3) . ?
N1 C1 1.425(3) . ?
N1 S1 1.668(2) . ?
C1 C2 1.463(3) . ?
N2 C17 1.358(3) . ?
N2 C26 1.462(3) . ?
N2 C24 1.475(3) . ?
C2 C9 1.390(3) . ?
C2 C3 1.465(3) . ?
S1 O2 1.422(2) . ?
S1 O3 1.430(2) . ?
S1 C55 1.740(4) . ?
N3 C25 1.453(3) . ?
N3 C28 1.464(3) . ?
N3 C27 1.466(3) . ?
C3 C4 1.386(3) . ?
C3 C8 1.405(3) . ?
O4 C44 1.364(3) . ?
O4 C47 1.426(4) . ?
N4 C38 1.399(3) . ?
N4 C48 1.434(3) . ?
N4 C41 1.438(3) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
O5 C54 1.339(5) . ?
O5 C51 1.420(4) . ?
C5 C6 1.371(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(4) . ?
C7 H7 0.9300 . ?
C9 C16 1.422(3) . ?
C9 C10 1.497(3) . ?
C10 C11 1.378(4) . ?
C10 C15 1.384(4) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.492(3) . ?
C18 C19 1.374(4) . ?
C18 C23 1.379(4) . ?
C19 C20 1.379(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.367(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.501(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.501(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.514(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C34 1.370(4) . ?
C29 C30 1.379(4) . ?
C30 C31 1.386(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(4) . ?
C32 C35 1.493(3) . ?
C33 C34 1.385(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.380(3) . ?
C35 C36 1.386(4) . ?
C36 C37 1.387(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.390(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.393(3) . ?
C39 C40 1.389(3) . ?
C39 H39 0.9300 . ?
C40 H41 0.9300 . ?
C41 C46 1.369(4) . ?
C41 C42 1.371(4) . ?
C42 C43 1.377(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.378(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.367(4) . ?
C45 C46 1.383(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.362(4) . ?
C48 C53 1.375(4) . ?
C49 C50 1.418(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.347(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.347(5) . ?
C52 C53 1.368(4) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C60 1.382(4) . ?
C55 C56 1.387(5) . ?
C56 C57 1.371(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.374(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.374(5) . ?
C58 C61 1.501(5) . ?
C59 C60 1.381(4) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 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
_geom_torsion_publ_flag
C8 N1 C1 O1 177.1(3) . . . . ?
S1 N1 C1 O1 4.5(4) . . . . ?
C8 N1 C1 C2 -0.3(3) . . . . ?
S1 N1 C1 C2 -172.96(19) . . . . ?
O1 C1 C2 C9 4.8(5) . . . . ?
N1 C1 C2 C9 -178.1(2) . . . . ?
O1 C1 C2 C3 -176.5(3) . . . . ?
N1 C1 C2 C3 0.5(3) . . . . ?
C8 N1 S1 O2 133.2(3) . . . . ?
C1 N1 S1 O2 -55.7(3) . . . . ?
C8 N1 S1 O3 3.9(3) . . . . ?
C1 N1 S1 O3 175.0(2) . . . . ?
C8 N1 S1 C55 -110.4(3) . . . . ?
C1 N1 S1 C55 60.7(3) . . . . ?
C9 C2 C3 C4 0.2(5) . . . . ?
C1 C2 C3 C4 -178.3(3) . . . . ?
C9 C2 C3 C8 178.0(3) . . . . ?
C1 C2 C3 C8 -0.5(3) . . . . ?
C8 C3 C4 C5 -1.4(4) . . . . ?
C2 C3 C4 C5 176.2(3) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C7 1.1(5) . . . . ?
C5 C6 C7 C8 0.1(5) . . . . ?
C6 C7 C8 C3 -2.0(4) . . . . ?
C6 C7 C8 N1 -177.0(3) . . . . ?
C4 C3 C8 C7 2.7(4) . . . . ?
C2 C3 C8 C7 -175.5(3) . . . . ?
C4 C3 C8 N1 178.6(2) . . . . ?
C2 C3 C8 N1 0.3(3) . . . . ?
C1 N1 C8 C7 175.5(3) . . . . ?
S1 N1 C8 C7 -12.7(5) . . . . ?
C1 N1 C8 C3 0.0(3) . . . . ?
S1 N1 C8 C3 171.8(2) . . . . ?
C1 C2 C9 C16 2.5(4) . . . . ?
C3 C2 C9 C16 -175.8(3) . . . . ?
C1 C2 C9 C10 -171.7(2) . . . . ?
C3 C2 C9 C10 10.0(4) . . . . ?
C2 C9 C10 C11 -95.9(3) . . . . ?
C16 C9 C10 C11 90.0(3) . . . . ?
C2 C9 C10 C15 81.5(3) . . . . ?
C16 C9 C10 C15 -92.6(3) . . . . ?
C15 C10 C11 C12 0.0(4) . . . . ?
C9 C10 C11 C12 177.4(3) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C11 C10 C15 C14 -0.1(4) . . . . ?
C9 C10 C15 C14 -177.6(2) . . . . ?
C13 C14 C15 C10 0.5(5) . . . . ?
C2 C9 C16 C17 168.6(3) . . . . ?
C10 C9 C16 C17 -17.5(5) . . . . ?
C26 N2 C17 C16 -4.8(4) . . . . ?
C24 N2 C17 C16 -163.2(3) . . . . ?
C26 N2 C17 C18 -179.4(2) . . . . ?
C24 N2 C17 C18 22.2(4) . . . . ?
C9 C16 C17 N2 -176.3(3) . . . . ?
C9 C16 C17 C18 -2.2(5) . . . . ?
N2 C17 C18 C19 -104.0(3) . . . . ?
C16 C17 C18 C19 81.5(3) . . . . ?
N2 C17 C18 C23 76.5(3) . . . . ?
C16 C17 C18 C23 -98.0(3) . . . . ?
C23 C18 C19 C20 1.8(4) . . . . ?
C17 C18 C19 C20 -177.7(3) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C19 C20 C21 C22 -1.4(5) . . . . ?
C20 C21 C22 C23 1.9(5) . . . . ?
C21 C22 C23 C18 -0.5(5) . . . . ?
C19 C18 C23 C22 -1.4(4) . . . . ?
C17 C18 C23 C22 178.2(3) . . . . ?
C17 N2 C24 C25 -144.7(3) . . . . ?
C26 N2 C24 C25 54.7(3) . . . . ?
C28 N3 C25 C24 -177.8(2) . . . . ?
C27 N3 C25 C24 60.3(3) . . . . ?
N2 C24 C25 N3 -59.4(3) . . . . ?
C17 N2 C26 C27 146.9(3) . . . . ?
C24 N2 C26 C27 -52.6(3) . . . . ?
C25 N3 C27 C26 -58.4(3) . . . . ?
C28 N3 C27 C26 178.6(2) . . . . ?
N2 C26 C27 N3 55.2(3) . . . . ?
C25 N3 C28 C29 59.3(3) . . . . ?
C27 N3 C28 C29 -180.0(2) . . . . ?
N3 C28 C29 C34 -131.5(3) . . . . ?
N3 C28 C29 C30 49.3(4) . . . . ?
C34 C29 C30 C31 1.5(4) . . . . ?
C28 C29 C30 C31 -179.3(3) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C30 C31 C32 C33 -1.1(4) . . . . ?
C30 C31 C32 C35 177.7(3) . . . . ?
C31 C32 C33 C34 1.2(4) . . . . ?
C35 C32 C33 C34 -177.6(3) . . . . ?
C30 C29 C34 C33 -1.3(4) . . . . ?
C28 C29 C34 C33 179.5(3) . . . . ?
C32 C33 C34 C29 0.0(5) . . . . ?
C33 C32 C35 C40 129.2(3) . . . . ?
C31 C32 C35 C40 -49.5(4) . . . . ?
C33 C32 C35 C36 -48.7(4) . . . . ?
C31 C32 C35 C36 132.6(3) . . . . ?
C40 C35 C36 C37 -0.7(4) . . . . ?
C32 C35 C36 C37 177.2(2) . . . . ?
C35 C36 C37 C38 -1.1(4) . . . . ?
C36 C37 C38 C39 2.2(4) . . . . ?
C36 C37 C38 N4 -178.7(2) . . . . ?
C48 N4 C38 C37 7.3(4) . . . . ?
C41 N4 C38 C37 -178.3(3) . . . . ?
C48 N4 C38 C39 -173.7(3) . . . . ?
C41 N4 C38 C39 0.7(4) . . . . ?
C37 C38 C39 C40 -1.6(4) . . . . ?
N4 C38 C39 C40 179.4(2) . . . . ?
C36 C35 C40 C39 1.4(4) . . . . ?
C32 C35 C40 C39 -176.6(2) . . . . ?
C38 C39 C40 C35 -0.3(4) . . . . ?
C38 N4 C41 C46 87.8(3) . . . . ?
C48 N4 C41 C46 -97.6(3) . . . . ?
C38 N4 C41 C42 -93.0(3) . . . . ?
C48 N4 C41 C42 81.6(3) . . . . ?
C46 C41 C42 C43 -0.2(4) . . . . ?
N4 C41 C42 C43 -179.4(3) . . . . ?
C41 C42 C43 C44 1.0(5) . . . . ?
C47 O4 C44 C45 4.5(4) . . . . ?
C47 O4 C44 C43 -174.6(3) . . . . ?
C42 C43 C44 O4 177.6(3) . . . . ?
C42 C43 C44 C45 -1.6(4) . . . . ?
O4 C44 C45 C46 -177.8(3) . . . . ?
C43 C44 C45 C46 1.3(4) . . . . ?
C42 C41 C46 C45 -0.1(4) . . . . ?
N4 C41 C46 C45 179.1(2) . . . . ?
C44 C45 C46 C41 -0.5(4) . . . . ?
C38 N4 C48 C49 -107.9(3) . . . . ?
C41 N4 C48 C49 77.6(3) . . . . ?
C38 N4 C48 C53 71.7(4) . . . . ?
C41 N4 C48 C53 -102.9(3) . . . . ?
C53 C48 C49 C50 -1.2(4) . . . . ?
N4 C48 C49 C50 178.4(3) . . . . ?
C48 C49 C50 C51 0.2(5) . . . . ?
C49 C50 C51 C52 0.2(5) . . . . ?
C49 C50 C51 O5 -179.1(3) . . . . ?
C54 O5 C51 C50 0.3(5) . . . . ?
C54 O5 C51 C52 -179.0(3) . . . . ?
C50 C51 C52 C53 0.4(6) . . . . ?
O5 C51 C52 C53 179.8(3) . . . . ?
C51 C52 C53 C48 -1.5(6) . . . . ?
C49 C48 C53 C52 1.9(5) . . . . ?
N4 C48 C53 C52 -177.7(3) . . . . ?
O2 S1 C55 C60 6.0(3) . . . . ?
O3 S1 C55 C60 138.6(2) . . . . ?
N1 S1 C55 C60 -109.6(2) . . . . ?
O2 S1 C55 C56 -173.7(2) . . . . ?
O3 S1 C55 C56 -41.1(3) . . . . ?
N1 S1 C55 C56 70.7(3) . . . . ?
C60 C55 C56 C57 0.1(5) . . . . ?
S1 C55 C56 C57 179.8(3) . . . . ?
C55 C56 C57 C58 -0.5(6) . . . . ?
C56 C57 C58 C59 0.5(5) . . . . ?
C56 C57 C58 C61 179.4(3) . . . . ?
C57 C58 C59 C60 -0.1(5) . . . . ?
C61 C58 C59 C60 -178.9(3) . . . . ?
C58 C59 C60 C55 -0.3(5) . . . . ?
C56 C55 C60 C59 0.3(4) . . . . ?
S1 C55 C60 C59 -179.4(2) . . . . ?
