#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/46/7234657.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_7234657
loop_
_publ_author_name
'Wenwei Jin'
'Peter V. Johnston'
'Delwin L. Elder'
'Karl T. Manner'
'Kerry E. Garrett'
'Werner Kaminsky'
'Ruimin Xu'
'Bruce H. Robinson'
'Larry R. Dalton'
_publ_section_title
;
 Structure-function relationship exploration for enhanced thermal
 stability and electro-optic activity in monolithic organic NLO
 chromophores
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3119
_journal_page_last               3124
_journal_paper_doi               10.1039/C6TC00358C
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C50 H63 F3 N4 O3 S2'
_chemical_formula_sum            'C50 H63 F3 N4 O3 S2'
_chemical_formula_weight         889.16
_chemical_name_common            yld_124
_chemical_name_systematic
;
 yld_124
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                105.216(17)
_cell_angle_beta                 95.622(15)
_cell_angle_gamma                91.927(16)
_cell_formula_units_Z            2
_cell_length_a                   7.905(7)
_cell_length_b                   13.915(13)
_cell_length_c                   22.51(2)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    100(2)
_cell_volume                     2373(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.951
_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  0.1251
_diffrn_reflns_av_sigmaI/netI    0.2481
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14385
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.86
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_correction_T_min  0.9510
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8740
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.2711
_refine_ls_R_factor_gt           0.1484
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3505
_refine_ls_wR_factor_ref         0.4243
_reflns_number_gt                3597
_reflns_number_total             8740
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-3119.cif
_cod_data_source_block           yld_124_0m
_cod_database_code               7234657
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 -0.5873(13) 1.3183(8) 0.6281(5) 0.033(3) Uani 1 1 d . . .
C2 C -0.5123(12) 1.2568(7) 0.5793(5) 0.031(3) Uani 1 1 d . . .
C3 C -0.4348(13) 1.1802(8) 0.5977(5) 0.034(3) Uani 1 1 d U . .
C4 C -0.4529(13) 1.1971(7) 0.6673(5) 0.029(2) Uani 1 1 d U . .
C5 C -0.2924(12) 1.2297(7) 0.7121(6) 0.033(3) Uani 1 1 d . . .
C6 C -0.1323(13) 1.2111(8) 0.6930(6) 0.037(3) Uani 1 1 d . . .
H6 H -0.1207 1.1704 0.6527 0.045 Uiso 1 1 calc R . .
C7 C 0.0097(14) 1.2525(9) 0.7334(7) 0.047(3) Uani 1 1 d . . .
H7 H 0.1190 1.2441 0.7193 0.056 Uiso 1 1 calc R . .
C8 C -0.0018(14) 1.3040(9) 0.7917(6) 0.041(3) Uani 1 1 d . . .
H8 H 0.0977 1.3255 0.8202 0.050 Uiso 1 1 calc R . .
C9 C -0.1620(16) 1.3258(9) 0.8101(6) 0.049(3) Uani 1 1 d . . .
H9 H -0.1736 1.3681 0.8500 0.058 Uiso 1 1 calc R . .
C10 C -0.3033(14) 1.2851(9) 0.7697(6) 0.042(3) Uani 1 1 d . . .
H10 H -0.4128 1.2968 0.7832 0.050 Uiso 1 1 calc R . .
C11 C -0.5603(15) 1.1146(8) 0.6807(5) 0.036(3) Uani 1 1 d . . .
C12 C -0.6736(14) 1.4026(7) 0.6335(5) 0.035(3) Uani 1 1 d . . .
C13 C -0.7306(15) 1.4516(9) 0.6923(6) 0.037(3) Uani 1 1 d . . .
C14 C -0.7028(13) 1.4424(8) 0.5847(5) 0.030(2) Uani 1 1 d U . .
C15 C -0.5136(12) 1.2711(8) 0.5194(6) 0.029(2) Uani 1 1 d U . .
C16 C -0.3572(13) 1.1036(7) 0.5586(6) 0.035(3) Uani 1 1 d . . .
H16 H -0.3598 1.1070 0.5170 0.042 Uiso 1 1 calc R . .
C17 C -0.2765(13) 1.0229(8) 0.5714(6) 0.036(3) Uani 1 1 d . . .
H17 H -0.2715 1.0145 0.6121 0.043 Uiso 1 1 calc R . .
C18 C -0.2040(12) 0.9550(8) 0.5268(6) 0.040(3) Uani 1 1 d . . .
H18 H -0.2115 0.9657 0.4867 0.048 Uiso 1 1 calc R . .
C19 C -0.1222(13) 0.8737(8) 0.5344(5) 0.034(3) Uani 1 1 d . . .
C20 C -0.1087(14) 0.8431(9) 0.5948(6) 0.040(3) Uani 1 1 d . . .
H20A H -0.2113 0.8007 0.5955 0.048 Uiso 1 1 calc R . .
H20B H -0.1049 0.9035 0.6300 0.048 Uiso 1 1 calc R . .
C21 C 0.0528(13) 0.7847(7) 0.6029(5) 0.030(2) Uani 1 1 d U . .
C22 C 0.0512(12) 0.6975(8) 0.5454(5) 0.030(2) Uani 1 1 d . . .
H22A H 0.1601 0.6649 0.5476 0.036 Uiso 1 1 calc R . .
H22B H -0.0415 0.6480 0.5457 0.036 Uiso 1 1 calc R . .
C23 C 0.0270(13) 0.7255(8) 0.4857(5) 0.037(3) Uani 1 1 d . . .
C24 C -0.0552(13) 0.8095(7) 0.4836(6) 0.035(3) Uani 1 1 d . . .
H24 H -0.0683 0.8261 0.4451 0.042 Uiso 1 1 calc R . .
C25 C 0.2114(13) 0.8521(9) 0.6136(6) 0.041(3) Uani 1 1 d . . .
H25A H 0.2088 0.8888 0.5819 0.062 Uiso 1 1 calc R . .
H25B H 0.3114 0.8121 0.6113 0.062 Uiso 1 1 calc R . .
H25C H 0.2177 0.8995 0.6547 0.062 Uiso 1 1 calc R . .
C26 C 0.0410(14) 0.7407(9) 0.6591(5) 0.039(3) Uani 1 1 d . . .
H26A H 0.0737 0.7931 0.6976 0.058 Uiso 1 1 calc R . .
H26B H 0.1180 0.6864 0.6565 0.058 Uiso 1 1 calc R . .
H26C H -0.0762 0.7150 0.6587 0.058 Uiso 1 1 calc R . .
C27 C 0.0807(13) 0.6666(7) 0.4312(5) 0.029(2) Uani 1 1 d U . .
H27 H 0.0549 0.6862 0.3941 0.035 Uiso 1 1 calc R . .
C28 C 0.1689(13) 0.5818(8) 0.4281(5) 0.032(3) Uani 1 1 d . . .
H28 H 0.1899 0.5614 0.4651 0.038 Uiso 1 1 calc R . .
C29 C 0.2303(12) 0.5231(7) 0.3747(5) 0.030(3) Uani 1 1 d . . .
C30 C 0.1945(13) 0.5302(8) 0.3147(5) 0.032(3) Uani 1 1 d U . .
H30 H 0.1236 0.5811 0.3082 0.039 Uiso 1 1 calc R . .
C31 C 0.2521(15) 0.4710(9) 0.2658(6) 0.042(3) Uani 1 1 d . . .
H31 H 0.2234 0.4807 0.2259 0.051 Uiso 1 1 calc R . .
C32 C 0.3604(14) 0.3904(8) 0.2730(6) 0.038(3) Uani 1 1 d . . .
C33 C 0.3949(13) 0.3794(8) 0.3326(6) 0.036(3) Uani 1 1 d . . .
H33 H 0.4636 0.3276 0.3392 0.043 Uiso 1 1 calc R . .
C34 C 0.3301(13) 0.4433(7) 0.3829(6) 0.035(3) Uani 1 1 d . . .
H34 H 0.3529 0.4334 0.4230 0.043 Uiso 1 1 calc R . .
C35 C 0.5258(15) 0.2507(8) 0.2301(6) 0.046(3) Uani 1 1 d . . .
H35A H 0.6034 0.2731 0.2690 0.055 Uiso 1 1 calc R . .
H35B H 0.5956 0.2335 0.1950 0.055 Uiso 1 1 calc R . .
C36 C 0.413(2) 0.1591(10) 0.2311(7) 0.062(4) Uani 1 1 d . . .
H36A H 0.4853 0.1054 0.2381 0.074 Uiso 1 1 calc R . .
H36B H 0.3397 0.1770 0.2650 0.074 Uiso 1 1 calc R . .
C37 C 0.1985(18) 0.0219(11) 0.0544(7) 0.068(4) Uani 1 1 d . . .
H37A H 0.1238 0.0748 0.0495 0.102 Uiso 1 1 calc R . .
H37B H 0.1488 -0.0425 0.0281 0.102 Uiso 1 1 calc R . .
H37C H 0.3107 0.0355 0.0422 0.102 Uiso 1 1 calc R . .
C38 C 0.364(2) -0.0801(10) 0.1452(7) 0.071(4) Uani 1 1 d . . .
H38A H 0.4809 -0.0599 0.1401 0.107 Uiso 1 1 calc R . .
H38B H 0.3269 -0.1425 0.1138 0.107 Uiso 1 1 calc R . .
H38C H 0.3615 -0.0902 0.1866 0.107 Uiso 1 1 calc R . .
C39 C 0.0133(19) -0.0054(11) 0.1629(7) 0.061(4) Uani 1 1 d . . .
C40 C -0.098(2) 0.0802(14) 0.1561(9) 0.093(6) Uani 1 1 d . . .
H40A H -0.2108 0.0688 0.1686 0.139 Uiso 1 1 calc R . .
H40B H -0.1099 0.0830 0.1129 0.139 Uiso 1 1 calc R . .
H40C H -0.0446 0.1435 0.1827 0.139 Uiso 1 1 calc R . .
C41 C 0.040(2) -0.0056(12) 0.2311(7) 0.078(5) Uani 1 1 d . . .
H41A H -0.0633 -0.0336 0.2426 0.117 Uiso 1 1 calc R . .
H41B H 0.0654 0.0629 0.2570 0.117 Uiso 1 1 calc R . .
H41C H 0.1357 -0.0462 0.2376 0.117 Uiso 1 1 calc R . .
C42 C -0.078(2) -0.1020(15) 0.1232(8) 0.084(5) Uani 1 1 d . . .
H42A H -0.0125 -0.1584 0.1284 0.127 Uiso 1 1 calc R . .
H42B H -0.0877 -0.1011 0.0796 0.127 Uiso 1 1 calc R . .
H42C H -0.1916 -0.1088 0.1359 0.127 Uiso 1 1 calc R . .
C43 C 0.3774(15) 0.3373(9) 0.1627(6) 0.047(3) Uani 1 1 d . . .
H43A H 0.2602 0.3593 0.1580 0.057 Uiso 1 1 calc R . .
H43B H 0.3797 0.2702 0.1338 0.057 Uiso 1 1 calc R . .
C44 C 0.500(2) 0.4099(12) 0.1439(7) 0.069(4) Uani 1 1 d . . .
H44A H 0.4836 0.4791 0.1675 0.083 Uiso 1 1 calc R . .
H44B H 0.6191 0.3952 0.1549 0.083 Uiso 1 1 calc R . .
C45 C 0.540(3) 0.1982(15) 0.0237(10) 0.115(7) Uani 1 1 d . . .
H45A H 0.5503 0.1887 0.0655 0.173 Uiso 1 1 calc R . .
H45B H 0.6214 0.1575 -0.0006 0.173 Uiso 1 1 calc R . .
H45C H 0.4243 0.1779 0.0036 0.173 Uiso 1 1 calc R . .
C46 C 0.506(2) 0.3506(13) -0.0455(7) 0.080(5) Uani 1 1 d . . .
H46A H 0.3846 0.3298 -0.0543 0.119 Uiso 1 1 calc R . .
H46B H 0.5678 0.3112 -0.0783 0.119 Uiso 1 1 calc R . .
H46C H 0.5219 0.4215 -0.0437 0.119 Uiso 1 1 calc R . .
C47 C 0.8132(19) 0.3618(14) 0.0464(8) 0.077(5) Uani 1 1 d . . .
C48 C 0.905(3) 0.3164(16) -0.0089(11) 0.112(7) Uani 1 1 d . . .
H48A H 0.8327 0.3165 -0.0469 0.168 Uiso 1 1 calc R . .
H48B H 0.9290 0.2477 -0.0093 0.168 Uiso 1 1 calc R . .
H48C H 1.0117 0.3556 -0.0065 0.168 Uiso 1 1 calc R . .
C49 C 0.886(5) 0.333(3) 0.0998(16) 0.199(14) Uani 1 1 d U . .
H49A H 0.8609 0.3822 0.1375 0.299 Uiso 1 1 calc R . .
H49B H 1.0100 0.3315 0.0994 0.299 Uiso 1 1 calc R . .
H49C H 0.8380 0.2673 0.0991 0.299 Uiso 1 1 calc R . .
C50 C 0.847(4) 0.472(2) 0.0625(14) 0.166(11) Uani 1 1 d U . .
H50A H 0.9652 0.4895 0.0805 0.249 Uiso 1 1 calc R . .
H50B H 0.7705 0.5041 0.0926 0.249 Uiso 1 1 calc R . .
H50C H 0.8262 0.4951 0.0250 0.249 Uiso 1 1 calc R . .
N1 N -0.7712(13) 1.4877(8) 0.7377(6) 0.046(3) Uani 1 1 d . . .
N2 N -0.7345(11) 1.4792(7) 0.5452(5) 0.041(2) Uani 1 1 d . . .
N3 N -0.5147(10) 1.2758(7) 0.4708(5) 0.038(2) Uani 1 1 d . . .
N4 N 0.4154(12) 0.3302(7) 0.2234(5) 0.041(2) Uani 1 1 d . . .
O1 O -0.5624(8) 1.2800(5) 0.6785(4) 0.0349(18) Uani 1 1 d U . .
F2 F -0.7005(8) 1.0914(5) 0.6407(3) 0.0466(17) Uani 1 1 d . . .
F1 F -0.6103(7) 1.1418(5) 0.7366(3) 0.0418(17) Uani 1 1 d . . .
F3 F -0.4767(7) 1.0335(4) 0.6781(3) 0.0421(17) Uani 1 1 d . . .
O2 O 0.3126(14) 0.1264(7) 0.1736(5) 0.073(3) Uani 1 1 d U . .
O3 O 0.4737(13) 0.4026(7) 0.0787(4) 0.065(3) Uani 1 1 d . . .
S1 S 0.2215(5) 0.0180(3) 0.1360(2) 0.0660(12) Uani 1 1 d . . .
S2 S 0.5880(6) 0.3310(3) 0.0286(2) 0.0738(13) 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0000 '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
C12 C1 O1 118.7(10) . .
C12 C1 C2 133.0(11) . .
O1 C1 C2 108.2(9) . .
C3 C2 C1 110.8(10) . .
C3 C2 C15 124.2(9) . .
C1 C2 C15 125.0(9) . .
C2 C3 C16 124.5(11) . .
C2 C3 C4 107.0(8) . .
C16 C3 C4 128.4(9) . .
O1 C4 C11 102.8(8) . .
O1 C4 C5 106.9(8) . .
C11 C4 C5 113.5(9) . .
O1 C4 C3 101.5(7) . .
C11 C4 C3 113.0(9) . .
C5 C4 C3 117.1(9) . .
C10 C5 C6 118.6(11) . .
C10 C5 C4 119.7(9) . .
C6 C5 C4 121.4(11) . .
C7 C6 C5 119.0(11) . .
C7 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
C8 C7 C6 122.0(11) . .
C8 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
C7 C8 C9 118.7(11) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
C10 C9 C8 118.9(12) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
C5 C10 C9 122.4(12) . .
C5 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
F3 C11 F1 106.4(9) . .
F3 C11 F2 109.0(9) . .
F1 C11 F2 106.9(9) . .
F3 C11 C4 112.3(9) . .
F1 C11 C4 111.7(9) . .
F2 C11 C4 110.3(9) . .
C14 C12 C1 120.7(10) . .
C14 C12 C13 119.8(9) . .
C1 C12 C13 119.5(11) . .
N1 C13 C12 178.4(13) . .
N2 C14 C12 176.1(11) . .
N3 C15 C2 175.4(12) . .
C17 C16 C3 129.8(11) . .
C17 C16 H16 115.1 . .
C3 C16 H16 115.1 . .
C18 C17 C16 121.6(12) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C19 C18 C17 126.4(12) . .
C19 C18 H18 116.8 . .
C17 C18 H18 116.8 . .
C18 C19 C24 119.9(11) . .
C18 C19 C20 123.1(10) . .
C24 C19 C20 116.9(9) . .
C19 C20 C21 112.0(9) . .
C19 C20 H20A 109.2 . .
C21 C20 H20A 109.2 . .
C19 C20 H20B 109.2 . .
C21 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
C25 C21 C22 112.1(9) . .
C25 C21 C26 109.6(9) . .
C22 C21 C26 107.5(8) . .
C25 C21 C20 110.8(9) . .
C22 C21 C20 108.0(9) . .
C26 C21 C20 108.7(9) . .
C23 C22 C21 114.4(9) . .
C23 C22 H22A 108.7 . .
C21 C22 H22A 108.7 . .
C23 C22 H22B 108.7 . .
C21 C22 H22B 108.7 . .
H22A C22 H22B 107.6 . .
C24 C23 C27 118.7(11) . .
C24 C23 C22 119.1(10) . .
C27 C23 C22 122.2(10) . .
C23 C24 C19 124.8(11) . .
C23 C24 H24 117.6 . .
C19 C24 H24 117.6 . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C23 123.8(11) . .
C28 C27 H27 118.1 . .
C23 C27 H27 118.1 . .
C27 C28 C29 125.4(11) . .
C27 C28 H28 117.3 . .
C29 C28 H28 117.3 . .
C30 C29 C28 127.0(10) . .
C30 C29 C34 116.6(10) . .
C28 C29 C34 116.2(11) . .
C31 C30 C29 124.5(10) . .
C31 C30 H30 117.7 . .
C29 C30 H30 117.7 . .
C30 C31 C32 120.0(11) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
N4 C32 C33 123.4(10) . .
N4 C32 C31 119.6(12) . .
C33 C32 C31 116.9(10) . .
C32 C33 C34 121.0(10) . .
C32 C33 H33 119.5 . .
C34 C33 H33 119.5 . .
C33 C34 C29 120.8(11) . .
C33 C34 H34 119.6 . .
C29 C34 H34 119.6 . .
N4 C35 C36 108.4(10) . .
N4 C35 H35A 110.0 . .
C36 C35 H35A 110.0 . .
N4 C35 H35B 110.0 . .
C36 C35 H35B 110.0 . .
H35A C35 H35B 108.4 . .
O2 C36 C35 108.1(11) . .
O2 C36 H36A 110.1 . .
C35 C36 H36A 110.1 . .
O2 C36 H36B 110.1 . .
C35 C36 H36B 110.1 . .
H36A C36 H36B 108.4 . .
S1 C37 H37A 109.5 . .
S1 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
S1 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
S1 C38 H38A 109.5 . .
S1 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
S1 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C42 C39 C41 111.3(14) . .
C42 C39 C40 107.6(15) . .
C41 C39 C40 109.3(12) . .
C42 C39 S1 111.5(10) . .
C41 C39 S1 109.5(11) . .
C40 C39 S1 107.4(11) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N4 C43 C44 114.1(10) . .
N4 C43 H43A 108.7 . .
C44 C43 H43A 108.7 . .
N4 C43 H43B 108.7 . .
C44 C43 H43B 108.7 . .
H43A C43 H43B 107.6 . .
O3 C44 C43 112.0(11) . .
O3 C44 H44A 109.2 . .
C43 C44 H44A 109.2 . .
O3 C44 H44B 109.2 . .
C43 C44 H44B 109.2 . .
H44A C44 H44B 107.9 . .
S2 C45 H45A 109.5 . .
S2 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
S2 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
S2 C46 H46A 109.5 . .
S2 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
S2 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C49 C47 C50 105(2) . .
C49 C47 C48 110(2) . .
C50 C47 C48 108.0(19) . .
C49 C47 S2 114(2) . .
C50 C47 S2 109.7(15) . .
C48 C47 S2 110.3(13) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C32 N4 C43 124.6(10) . .
C32 N4 C35 120.2(11) . .
C43 N4 C35 115.2(10) . .
C1 O1 C4 111.8(8) . .
C36 O2 S1 132.0(8) . .
C44 O3 S2 121.8(9) . .
O2 S1 C38 109.1(7) . .
O2 S1 C37 104.2(6) . .
C38 S1 C37 109.4(7) . .
O2 S1 C39 112.3(6) . .
C38 S1 C39 109.7(7) . .
C37 S1 C39 112.0(7) . .
O3 S2 C47 113.0(6) . .
O3 S2 C46 103.7(7) . .
C47 S2 C46 112.2(9) . .
O3 S2 C45 110.3(7) . .
C47 S2 C45 110.3(10) . .
C46 S2 C45 107.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C12 1.362(14) .
C1 O1 1.374(13) .
C1 C2 1.399(15) .
C2 C3 1.382(14) .
C2 C15 1.412(17) .
C3 C16 1.394(14) .
C3 C4 1.545(15) .
C4 O1 1.449(11) .
C4 C11 1.515(16) .
C4 C5 1.517(15) .
C5 C10 1.337(16) .
C5 C6 1.386(14) .
C6 C7 1.379(17) .
C6 H6 0.9500 .
C7 C8 1.334(17) .
C7 H7 0.9500 .
C8 C9 1.390(17) .
C8 H8 0.9500 .
C9 C10 1.372(17) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 F3 1.317(11) .
C11 F1 1.319(13) .
C11 F2 1.332(13) .
C12 C14 1.357(16) .
C12 C13 1.443(18) .
C13 N1 1.097(14) .
C14 N2 1.151(13) .
C15 N3 1.113(13) .
C16 C17 1.390(14) .
C16 H16 0.9500 .
C17 C18 1.371(15) .
C17 H17 0.9500 .
C18 C19 1.362(16) .
C18 H18 0.9500 .
C19 C24 1.415(15) .
C19 C20 1.523(16) .
C20 C21 1.556(14) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C25 1.501(15) .
C21 C22 1.522(15) .
C21 C26 1.554(15) .
C22 C23 1.491(16) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.367(15) .
C23 C27 1.399(15) .
C24 H24 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.381(14) .
C27 H27 0.9500 .
C28 C29 1.404(15) .
C28 H28 0.9500 .
C29 C30 1.382(15) .
C29 C34 1.424(14) .
C30 C31 1.322(15) .
C30 H30 0.9500 .
C31 C32 1.466(16) .
C31 H31 0.9500 .
C32 N4 1.330(15) .
C32 C33 1.391(16) .
C33 C34 1.396(15) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 N4 1.460(14) .
C35 C36 1.535(19) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 O2 1.408(16) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 S1 1.843(16) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 S1 1.841(14) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C42 1.52(2) .
C39 C41 1.53(2) .
C39 C40 1.53(2) .
C39 S1 1.856(15) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 N4 1.400(16) .
C43 C44 1.544(19) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 O3 1.438(17) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 S2 1.85(2) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 S2 1.820(17) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C49 1.44(3) .
C47 C50 1.49(3) .
C47 C48 1.51(2) .
C47 S2 1.798(16) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
O2 S1 1.627(10) .
O3 S2 1.659(11) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339036
