#------------------------------------------------------------------------------
#$Date: 2021-09-16 03:33:53 +0300 (Thu, 16 Sep 2021) $
#$Revision: 269160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/35/7243525.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_7243525
loop_
_publ_author_name
'Ripoche, Nicolas'
'Betou, Marie'
'Philippe, Clotilde'
'Trolez, Yann'
'Mongin, Olivier'
'Dudek, Marta'
'Pokladek, Ziemowit'
'Matczyszyn, Katarzyna'
'Samoc, Marek'
'Sahnoune, Hiba'
'Halet, Jean-François'
'Roisnel, Thierry'
'Toupet, Loic'
'Cordier, Marie'
'Moxey, Graeme'
'Humphrey, Mark G.'
'Paul, Frédéric'
_publ_section_title
;
 Two-Photon Absorption Properties of Multipolar Triarylamino/ Tosylamido
 1,1,4,4-Tetracyanobutadienes
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D1CP03346H
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C77 H76 N10 O4 S2'
_chemical_formula_sum            'C77 H76 N10 O4 S2'
_chemical_formula_weight         1269.59
_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     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-05-03 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                107.984(3)
_cell_angle_beta                 97.849(3)
_cell_angle_gamma                90.566(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2334(10)
_cell_length_b                   16.0882(15)
_cell_length_c                   18.7919(16)
_cell_measurement_reflns_used    9733
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5014
_cell_measurement_theta_min      2.2040
_cell_measurement_wavelength     0.71073
_cell_volume                     3479.5(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0654858
_diffrn_orient_matrix_UB_12      -0.0382042
_diffrn_orient_matrix_UB_13      -0.0309402
_diffrn_orient_matrix_UB_21      -0.0131181
_diffrn_orient_matrix_UB_22      0.0405686
_diffrn_orient_matrix_UB_23      -0.0309156
_diffrn_orient_matrix_UB_31      0.0486756
_diffrn_orient_matrix_UB_32      -0.0343271
_diffrn_orient_matrix_UB_33      -0.0358612
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80195
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.928
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         15904
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0539
_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)+(0.0588P)²+3.6189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11894
_reflns_number_total             15904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cp03346h2.cif
_cod_data_source_block           CP1x25
_cod_database_code               7243525
loop_
_space_group_symop_operation_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_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
S1 S 0.12337(4) 0.24073(3) 0.41863(3) 0.02113(11) Uani 1 1 d . . . . .
O1 O 0.20626(12) 0.27037(10) 0.48373(8) 0.0271(3) Uani 1 1 d . . . . .
O2 O 0.09165(13) 0.29639(10) 0.37437(9) 0.0313(3) Uani 1 1 d . . . . .
N2 N 0.11821(18) 0.52784(12) 0.67408(11) 0.0368(5) Uani 1 1 d . . . . .
N3 N -0.11250(16) 0.40112(12) 0.47414(10) 0.0311(4) Uani 1 1 d . . . . .
N4 N -0.08548(16) 0.19945(14) 0.68578(11) 0.0343(4) Uani 1 1 d . . . . .
N5 N -0.13382(18) 0.01252(13) 0.45971(13) 0.0409(5) Uani 1 1 d . . . . .
N6 N 0.00958(13) 0.21362(11) 0.44994(9) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.36034(17) 0.34374(13) 0.88364(11) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.4276(2) 0.36529(15) 0.95368(12) 0.0314(5) Uani 1 1 d . . . . .
H2 H 0.416300 0.416390 0.993348 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5113(2) 0.31080(16) 0.96445(13) 0.0368(5) Uani 1 1 d . . . . .
H3 H 0.557871 0.325130 1.011827 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5279(2) 0.23570(16) 0.90695(13) 0.0359(5) Uani 1 1 d . . . . .
H4 H 0.585105 0.198994 0.915735 0.043 Uiso 1 1 calc R U . . .
C5 C 0.46214(18) 0.21347(14) 0.83683(12) 0.0277(4) Uani 1 1 d . . . . .
H5 H 0.473870 0.162338 0.797336 0.033 Uiso 1 1 calc R U . . .
C6 C 0.37831(16) 0.26838(13) 0.82600(11) 0.0208(4) Uani 1 1 d . . . . .
C7 C 0.29879(15) 0.26227(12) 0.75859(10) 0.0182(4) Uani 1 1 d . . . . .
C8 C 0.28304(15) 0.20035(12) 0.68696(10) 0.0187(4) Uani 1 1 d . . . . .
H8 H 0.325816 0.150197 0.676014 0.022 Uiso 1 1 calc R U . . .
C9 C 0.20362(15) 0.21348(12) 0.63198(10) 0.0179(4) Uani 1 1 d . . . . .
H9 H 0.191702 0.171436 0.583013 0.021 Uiso 1 1 calc R U . . .
C10 C 0.14028(15) 0.28780(12) 0.64719(10) 0.0176(4) Uani 1 1 d . . . . .
C11 C 0.15370(16) 0.34760(12) 0.72101(11) 0.0197(4) Uani 1 1 d . . . . .
H11 H 0.108199 0.396033 0.733090 0.024 Uiso 1 1 calc R U . . .
C12 C 0.23332(16) 0.33511(12) 0.77535(10) 0.0195(4) Uani 1 1 d . . . . .
C13 C 0.26745(17) 0.39409(13) 0.85651(11) 0.0219(4) Uani 1 1 d . . . . .
C14 C 0.17129(19) 0.40542(15) 0.90345(12) 0.0302(5) Uani 1 1 d . . . . .
H14A H 0.199900 0.439223 0.956565 0.036 Uiso 1 1 calc R U . . .
H14B H 0.115347 0.440311 0.884171 0.036 Uiso 1 1 calc R U . . .
C15 C 0.1146(2) 0.31981(17) 0.90221(15) 0.0407(6) Uani 1 1 d . . . . .
H15A H 0.171507 0.283114 0.917987 0.049 Uiso 1 1 calc R U . . .
H15B H 0.081437 0.287960 0.849537 0.049 Uiso 1 1 calc R U . . .
C16 C 0.0245(2) 0.3307(2) 0.95299(18) 0.0530(7) Uani 1 1 d . . . . .
H16A H 0.002113 0.272439 0.955400 0.064 Uiso 1 1 calc R U . . .
H16B H 0.055776 0.367151 1.004825 0.064 Uiso 1 1 calc R U . . .
C17 C -0.0755(3) 0.3717(3) 0.9268(2) 0.0799(12) Uani 1 1 d . . . . .
H17A H -0.055257 0.431292 0.928259 0.120 Uiso 1 1 calc R U . . .
H17B H -0.131147 0.373575 0.960129 0.120 Uiso 1 1 calc R U . . .
H17C H -0.105830 0.337002 0.874962 0.120 Uiso 1 1 calc R U . . .
C18 C 0.31222(19) 0.48488(13) 0.85748(12) 0.0275(4) Uani 1 1 d . . . . .
H18A H 0.249755 0.516453 0.840850 0.033 Uiso 1 1 calc R U . . .
H18B H 0.342601 0.518967 0.910191 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4015(2) 0.48179(15) 0.80760(15) 0.0365(5) Uani 1 1 d . . . . .
H19A H 0.460782 0.445574 0.821164 0.044 Uiso 1 1 calc R U . . .
H19B H 0.369030 0.452244 0.754316 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4523(2) 0.56901(15) 0.81315(15) 0.0428(6) Uani 1 1 d . . . . .
H20A H 0.392231 0.607514 0.805470 0.051 Uiso 1 1 calc R U . . .
H20B H 0.492174 0.595561 0.865050 0.051 Uiso 1 1 calc R U . . .
C21 C 0.5305(3) 0.56723(18) 0.75844(17) 0.0537(8) Uani 1 1 d . . . . .
H21A H 0.589489 0.528091 0.764397 0.081 Uiso 1 1 calc R U . . .
H21B H 0.562702 0.626407 0.768210 0.081 Uiso 1 1 calc R U . . .
H21C H 0.490646 0.546010 0.706741 0.081 Uiso 1 1 calc R U . . .
C22 C 0.06289(15) 0.30104(12) 0.58528(10) 0.0175(4) Uani 1 1 d . . . . .
C23 C 0.03425(15) 0.38086(12) 0.57956(11) 0.0192(4) Uani 1 1 d . . . . .
C24 C 0.08216(17) 0.46199(13) 0.63220(11) 0.0237(4) Uani 1 1 d . . . . .
C25 C -0.04699(16) 0.39073(13) 0.51998(11) 0.0219(4) Uani 1 1 d . . . . .
C26 C 0.00845(14) 0.22131(12) 0.52528(10) 0.0173(4) Uani 1 1 d . . . . .
C27 C -0.05039(15) 0.16332(13) 0.54732(11) 0.0203(4) Uani 1 1 d . . . . .
C28 C -0.06821(16) 0.18339(14) 0.62450(12) 0.0243(4) Uani 1 1 d . . . . .
C29 C -0.09810(17) 0.08058(14) 0.49745(13) 0.0263(4) Uani 1 1 d . . . . .
C30 C -0.08683(17) 0.17753(15) 0.39092(11) 0.0270(4) Uani 1 1 d . . . . .
H30A H -0.078831 0.115084 0.366293 0.041 Uiso 1 1 calc R U . . .
H30B H -0.090927 0.208454 0.353220 0.041 Uiso 1 1 calc R U . . .
H30C H -0.154565 0.185169 0.414171 0.041 Uiso 1 1 calc R U . . .
C31 C 0.15889(16) 0.14002(13) 0.35931(11) 0.0225(4) Uani 1 1 d . . . . .
C32 C 0.1683(2) 0.13175(16) 0.28477(12) 0.0344(5) Uani 1 1 d . . . . .
H32 H 0.149262 0.177685 0.264315 0.041 Uiso 1 1 calc R U . . .
C33 C 0.2063(2) 0.05438(17) 0.24090(13) 0.0414(6) Uani 1 1 d . . . . .
H33 H 0.214499 0.048142 0.189994 0.050 Uiso 1 1 calc R U . . .
C34 C 0.23250(19) -0.01383(15) 0.26922(14) 0.0341(5) Uani 1 1 d . . . . .
C35 C 0.22277(18) -0.00344(14) 0.34395(13) 0.0303(5) Uani 1 1 d . . . . .
H35 H 0.241500 -0.049477 0.364341 0.036 Uiso 1 1 calc R U . . .
C36 C 0.18615(17) 0.07308(14) 0.38924(12) 0.0252(4) Uani 1 1 d . . . . .
H36 H 0.179734 0.079714 0.440495 0.030 Uiso 1 1 calc R U . . .
C37 C 0.2702(3) -0.09883(18) 0.22018(17) 0.0519(7) Uani 1 1 d . . . . .
H37A H 0.206686 -0.141058 0.199284 0.078 Uiso 1 1 calc R U . . .
H37B H 0.325386 -0.122290 0.250690 0.078 Uiso 1 1 calc R U . . .
H37C H 0.302872 -0.088286 0.178744 0.078 Uiso 1 1 calc R U . . .
S2 S 0.65855(4) 0.26055(3) 0.58687(3) 0.02195(11) Uani 1 1 d . . . . .
O3 O 0.64569(13) 0.20766(10) 0.63373(9) 0.0330(4) Uani 1 1 d . . . . .
O4 O 0.71276(11) 0.22875(10) 0.52165(8) 0.0270(3) Uani 1 1 d . . . . .
N8 N 0.39249(16) 0.09725(13) 0.52801(11) 0.0326(4) Uani 1 1 d . . . . .
N9 N 0.53759(19) -0.02828(12) 0.32880(11) 0.0377(5) Uani 1 1 d . . . . .
N10 N 0.38723(19) 0.48657(13) 0.54387(13) 0.0436(5) Uani 1 1 d . . . . .
N11 N 0.33788(16) 0.30133(14) 0.31939(11) 0.0346(4) Uani 1 1 d . . . . .
N12 N 0.53125(13) 0.28498(11) 0.55477(9) 0.0200(3) Uani 1 1 d . . . . .
C38 C 0.68093(16) 0.15974(13) 0.11675(11) 0.0221(4) Uani 1 1 d . . . . .
C39 C 0.70631(19) 0.14229(14) 0.04404(11) 0.0284(5) Uani 1 1 d . . . . .
H39 H 0.674556 0.091733 0.004730 0.034 Uiso 1 1 calc R U . . .
C40 C 0.7790(2) 0.20000(16) 0.02968(12) 0.0335(5) Uani 1 1 d . . . . .
H40 H 0.795734 0.189241 -0.020164 0.040 Uiso 1 1 calc R U . . .
C41 C 0.8276(2) 0.27336(16) 0.08718(13) 0.0330(5) Uani 1 1 d . . . . .
H41 H 0.877936 0.311496 0.076301 0.040 Uiso 1 1 calc R U . . .
C42 C 0.80314(18) 0.29138(14) 0.16035(12) 0.0265(4) Uani 1 1 d . . . . .
H42 H 0.836385 0.341254 0.199790 0.032 Uiso 1 1 calc R U . . .
C43 C 0.72890(16) 0.23454(13) 0.17419(11) 0.0208(4) Uani 1 1 d . . . . .
C44 C 0.68486(15) 0.23813(12) 0.24372(10) 0.0184(4) Uani 1 1 d . . . . .
C45 C 0.70442(15) 0.29927(12) 0.31589(10) 0.0190(4) Uani 1 1 d . . . . .
H45 H 0.753582 0.349057 0.326432 0.023 Uiso 1 1 calc R U . . .
C46 C 0.65029(15) 0.28552(12) 0.37186(10) 0.0180(4) Uani 1 1 d . . . . .
H46 H 0.662513 0.326818 0.421167 0.022 Uiso 1 1 calc R U . . .
C47 C 0.57792(15) 0.21208(12) 0.35739(10) 0.0171(4) Uani 1 1 d . . . . .
C48 C 0.55610(16) 0.15270(12) 0.28349(11) 0.0199(4) Uani 1 1 d . . . . .
H48 H 0.504228 0.104409 0.272071 0.024 Uiso 1 1 calc R U . . .
C49 C 0.61055(16) 0.16542(12) 0.22830(10) 0.0189(4) Uani 1 1 d . . . . .
C50 C 0.60351(17) 0.10771(13) 0.14640(11) 0.0216(4) Uani 1 1 d . . . . .
C51 C 0.48485(18) 0.09713(14) 0.10383(12) 0.0284(5) Uani 1 1 d . . . . .
H51A H 0.485758 0.062284 0.050340 0.034 Uiso 1 1 calc R U . . .
H51B H 0.438424 0.063532 0.125769 0.034 Uiso 1 1 calc R U . . .
C52 C 0.4315(2) 0.18269(16) 0.10607(14) 0.0360(5) Uani 1 1 d . . . . .
H52A H 0.434542 0.219048 0.159558 0.043 Uiso 1 1 calc R U . . .
H52B H 0.475442 0.214708 0.081362 0.043 Uiso 1 1 calc R U . . .
C53 C 0.3140(2) 0.1721(2) 0.06840(19) 0.0604(9) Uani 1 1 d . . . . .
H53A H 0.311538 0.137459 0.014517 0.072 Uiso 1 1 calc R U . . .
H53B H 0.270853 0.138073 0.091864 0.072 Uiso 1 1 calc R U . . .
C54 C 0.2595(3) 0.2546(3) 0.0723(2) 0.0714(10) Uani 1 1 d . . . . .
H54A H 0.262175 0.290137 0.125350 0.107 Uiso 1 1 calc R U . . .
H54B H 0.182268 0.241344 0.048390 0.107 Uiso 1 1 calc R U . . .
H54C H 0.297812 0.287015 0.045771 0.107 Uiso 1 1 calc R U . . .
C55 C 0.64757(18) 0.01652(13) 0.14265(12) 0.0262(4) Uani 1 1 d . . . . .
H55A H 0.592106 -0.016872 0.158285 0.031 Uiso 1 1 calc R U . . .
H55B H 0.654774 -0.015504 0.089436 0.031 Uiso 1 1 calc R U . . .
C56 C 0.75830(19) 0.01853(14) 0.19153(13) 0.0312(5) Uani 1 1 d . . . . .
H56A H 0.811980 0.057355 0.180144 0.037 Uiso 1 1 calc R U . . .
H56B H 0.749183 0.044009 0.245383 0.037 Uiso 1 1 calc R U . . .
C57 C 0.8052(2) -0.07081(15) 0.17989(14) 0.0382(6) Uani 1 1 d . . . . .
H57A H 0.748604 -0.111473 0.185983 0.046 Uiso 1 1 calc R U . . .
H57B H 0.822122 -0.093619 0.127513 0.046 Uiso 1 1 calc R U . . .
C58 C 0.9090(2) -0.06922(18) 0.23449(17) 0.0500(7) Uani 1 1 d . . . . .
H58A H 0.963272 -0.025416 0.231902 0.075 Uiso 1 1 calc R U . . .
H58B H 0.940005 -0.127010 0.220884 0.075 Uiso 1 1 calc R U . . .
H58C H 0.890894 -0.054187 0.286021 0.075 Uiso 1 1 calc R U . . .
C59 C 0.52646(15) 0.19853(12) 0.41945(10) 0.0176(4) Uani 1 1 d . . . . .
C60 C 0.49773(15) 0.11847(12) 0.42421(10) 0.0190(4) Uani 1 1 d . . . . .
C61 C 0.44032(17) 0.10802(13) 0.48310(11) 0.0225(4) Uani 1 1 d . . . . .
C62 C 0.52154(18) 0.03743(13) 0.37116(11) 0.0247(4) Uani 1 1 d . . . . .
C63 C 0.49908(15) 0.27816(12) 0.47950(10) 0.0174(4) Uani 1 1 d . . . . .
C64 C 0.43290(15) 0.33627(12) 0.45743(11) 0.0204(4) Uani 1 1 d . . . . .
C65 C 0.40710(17) 0.41896(14) 0.50719(13) 0.0274(4) Uani 1 1 d . . . . .
C66 C 0.38191(16) 0.31666(13) 0.38012(12) 0.0243(4) Uani 1 1 d . . . . .
C67 C 0.46018(17) 0.32122(15) 0.61327(12) 0.0280(5) Uani 1 1 d . . . . .
H67A H 0.480187 0.383662 0.637868 0.042 Uiso 1 1 calc R U . . .
H67B H 0.470538 0.290394 0.651058 0.042 Uiso 1 1 calc R U . . .
H67C H 0.382639 0.313643 0.589705 0.042 Uiso 1 1 calc R U . . .
C68 C 0.72003(16) 0.36309(13) 0.64318(11) 0.0236(4) Uani 1 1 d . . . . .
C69 C 0.7594(2) 0.37645(17) 0.71879(13) 0.0389(6) Uani 1 1 d . . . . .
H69 H 0.748144 0.332646 0.741695 0.047 Uiso 1 1 calc R U . . .
C70 C 0.8159(2) 0.45574(18) 0.76022(14) 0.0468(7) Uani 1 1 d . . . . .
H70 H 0.843117 0.465812 0.812174 0.056 Uiso 1 1 calc R U . . .
C71 C 0.83376(19) 0.52039(16) 0.72810(14) 0.0363(5) Uani 1 1 d . . . . .
C72 C 0.79281(18) 0.50546(15) 0.65246(13) 0.0316(5) Uani 1 1 d . . . . .
H72 H 0.803865 0.549427 0.629684 0.038 Uiso 1 1 calc R U . . .
C73 C 0.73598(17) 0.42726(14) 0.60967(12) 0.0265(4) Uani 1 1 d . . . . .
H73 H 0.708153 0.417565 0.557868 0.032 Uiso 1 1 calc R U . . .
C74 C 0.8956(2) 0.60670(19) 0.77315(18) 0.0546(8) Uani 1 1 d . . . . .
H74A H 0.925484 0.604856 0.823726 0.082 Uiso 1 1 calc R U . . .
H74B H 0.844984 0.654282 0.777609 0.082 Uiso 1 1 calc R U . . .
H74C H 0.956354 0.616798 0.747269 0.082 Uiso 1 1 calc R U . . .
C75 C 0.0149(4) 0.0659(3) 0.0687(2) 0.1012(15) Uani 1 1 d D U . A 1
H75A H -0.059139 0.079212 0.083587 0.121 Uiso 1 1 calc R U . A 1
H75B H 0.070294 0.105186 0.108632 0.121 Uiso 1 1 calc R U . A 1
C76 C 0.0205(4) 0.0833(3) -0.0060(3) 0.1020(14) Uani 1 1 d D U . A 1
H76A H -0.004528 0.142756 -0.001779 0.122 Uiso 1 1 calc R U . A 1
H76B H 0.098569 0.082474 -0.014756 0.122 Uiso 1 1 calc R U . A 1
C77 C 0.0369(4) -0.0291(3) 0.0627(2) 0.0801(11) Uani 1 1 d D U . A 1
H77A H 0.116136 -0.038318 0.059393 0.096 Uiso 1 1 calc R U . A 1
H77B H 0.020702 -0.040271 0.109274 0.096 Uiso 1 1 calc R U . A 1
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
_geom_angle_publ_flag
O2 S1 O1 120.33(10) . . ?
O2 S1 N6 107.74(9) . . ?
O1 S1 N6 105.87(8) . . ?
O2 S1 C31 109.16(10) . . ?
O1 S1 C31 109.14(9) . . ?
N6 S1 C31 103.21(9) . . ?
C26 N6 C30 122.55(16) . . ?
C26 N6 S1 122.03(13) . . ?
C30 N6 S1 115.37(13) . . ?
C2 C1 C6 119.69(19) . . ?
C2 C1 C13 129.09(19) . . ?
C6 C1 C13 111.15(17) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.1(2) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C5 C6 C1 121.46(18) . . ?
C5 C6 C7 129.91(18) . . ?
C1 C6 C7 108.61(17) . . ?
C8 C7 C12 120.67(17) . . ?
C8 C7 C6 131.01(18) . . ?
C12 C7 C6 108.32(16) . . ?
C9 C8 C7 118.57(17) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 121.35(17) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 119.22(17) . . ?
C9 C10 C22 118.76(16) . . ?
C11 C10 C22 122.01(17) . . ?
C12 C11 C10 119.33(17) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 120.73(17) . . ?
C11 C12 C13 128.30(17) . . ?
C7 C12 C13 110.93(16) . . ?
C1 C13 C12 100.97(15) . . ?
C1 C13 C14 112.74(17) . . ?
C12 C13 C14 112.16(17) . . ?
C1 C13 C18 110.59(17) . . ?
C12 C13 C18 110.39(16) . . ?
C14 C13 C18 109.75(17) . . ?
C15 C14 C13 114.67(18) . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 114.8(2) . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C15 113.8(3) . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C13 114.61(17) . . ?
C19 C18 H18A 108.6 . . ?
C13 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C13 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 115.10(19) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 C19 115.3(2) . . ?
C21 C20 H20A 108.4 . . ?
C19 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C10 124.72(17) . . ?
C23 C22 C26 117.59(16) . . ?
C10 C22 C26 117.66(16) . . ?
C22 C23 C24 123.07(17) . . ?
C22 C23 C25 122.80(17) . . ?
C24 C23 C25 114.13(17) . . ?
N2 C24 C23 178.4(2) . . ?
N3 C25 C23 177.8(2) . . ?
C27 C26 N6 122.40(17) . . ?
C27 C26 C22 117.97(17) . . ?
N6 C26 C22 119.28(16) . . ?
C26 C27 C28 120.30(17) . . ?
C26 C27 C29 124.17(18) . . ?
C28 C27 C29 115.53(17) . . ?
N4 C28 C27 178.2(2) . . ?
N5 C29 C27 176.9(2) . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 121.12(19) . . ?
C36 C31 S1 119.58(15) . . ?
C32 C31 S1 119.06(17) . . ?
C31 C32 C33 118.1(2) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
C34 C33 C32 121.8(2) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.7(2) . . ?
C33 C34 C37 121.4(2) . . ?
C35 C34 C37 119.9(2) . . ?
C36 C35 C34 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C31 119.4(2) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 H36 120.3 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 S2 O4 120.51(10) . . ?
O3 S2 N12 107.58(9) . . ?
O4 S2 N12 105.82(8) . . ?
O3 S2 C68 109.14(10) . . ?
O4 S2 C68 109.23(9) . . ?
N12 S2 C68 103.12(9) . . ?
C63 N12 C67 122.29(16) . . ?
C63 N12 S2 122.08(13) . . ?
C67 N12 S2 115.44(13) . . ?
C39 C38 C43 119.83(19) . . ?
C39 C38 C50 128.83(18) . . ?
C43 C38 C50 111.35(17) . . ?
C38 C39 C40 118.85(19) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C39 C40 C41 121.0(2) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 120.7(2) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 118.16(19) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C42 C43 C38 121.45(18) . . ?
C42 C43 C44 130.41(18) . . ?
C38 C43 C44 108.13(17) . . ?
C45 C44 C49 120.44(17) . . ?
C45 C44 C43 130.99(18) . . ?
C49 C44 C43 108.57(16) . . ?
C46 C45 C44 118.34(17) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C45 C46 C47 121.59(17) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C48 119.25(17) . . ?
C46 C47 C59 119.44(16) . . ?
C48 C47 C59 121.31(16) . . ?
C49 C48 C47 119.26(17) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C44 121.04(17) . . ?
C48 C49 C50 127.94(17) . . ?
C44 C49 C50 111.01(16) . . ?
C49 C50 C38 100.89(15) . . ?
C49 C50 C51 111.95(17) . . ?
C38 C50 C51 112.23(16) . . ?
C49 C50 C55 110.37(16) . . ?
C38 C50 C55 111.13(17) . . ?
C51 C50 C55 110.01(16) . . ?
C52 C51 C50 114.67(17) . . ?
C52 C51 H51A 108.6 . . ?
C50 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
C50 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
C53 C52 C51 114.4(2) . . ?
C53 C52 H52A 108.6 . . ?
C51 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
C51 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C54 C53 C52 115.3(3) . . ?
C54 C53 H53A 108.5 . . ?
C52 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
C52 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C50 115.01(16) . . ?
C56 C55 H55A 108.5 . . ?
C50 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
C50 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C57 C56 C55 113.68(18) . . ?
C57 C56 H56A 108.8 . . ?
C55 C56 H56A 108.8 . . ?
C57 C56 H56B 108.8 . . ?
C55 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C58 C57 C56 113.1(2) . . ?
C58 C57 H57A 109.0 . . ?
C56 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
C56 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C47 124.35(17) . . ?
C60 C59 C63 117.99(16) . . ?
C47 C59 C63 117.60(16) . . ?
C59 C60 C62 123.27(18) . . ?
C59 C60 C61 122.65(17) . . ?
C62 C60 C61 114.08(17) . . ?
N8 C61 C60 177.5(2) . . ?
N9 C62 C60 178.0(2) . . ?
C64 C63 N12 122.68(17) . . ?
C64 C63 C59 117.93(17) . . ?
N12 C63 C59 119.00(16) . . ?
C63 C64 C65 124.49(19) . . ?
C63 C64 C66 120.60(18) . . ?
C65 C64 C66 114.90(18) . . ?
N10 C65 C64 176.5(2) . . ?
N11 C66 C64 177.7(2) . . ?
N12 C67 H67A 109.5 . . ?
N12 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N12 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C73 121.0(2) . . ?
C69 C68 S2 119.58(17) . . ?
C73 C68 S2 119.23(16) . . ?
C68 C69 C70 118.2(2) . . ?
C68 C69 H69 120.9 . . ?
C70 C69 H69 120.9 . . ?
C71 C70 C69 122.0(2) . . ?
C71 C70 H70 119.0 . . ?
C69 C70 H70 119.0 . . ?
C70 C71 C72 118.6(2) . . ?
C70 C71 C74 122.0(2) . . ?
C72 C71 C74 119.4(2) . . ?
C73 C72 C71 120.8(2) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C72 C73 C68 119.4(2) . . ?
C72 C73 H73 120.3 . . ?
C68 C73 H73 120.3 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C77 111.4(3) . . ?
C76 C75 H75A 109.3 . . ?
C77 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
C77 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
C77 C76 C75 114.4(4) 2 . ?
C77 C76 H76A 108.7 2 . ?
C75 C76 H76A 108.7 . . ?
C77 C76 H76B 108.7 2 . ?
C75 C76 H76B 108.7 . . ?
H76A C76 H76B 107.6 . . ?
C76 C77 C75 112.9(4) 2 . ?
C76 C77 H77A 109.0 2 . ?
C75 C77 H77A 109.0 . . ?
C76 C77 H77B 109.0 2 . ?
C75 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
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
S1 O2 1.4224(16) . ?
S1 O1 1.4296(15) . ?
S1 N6 1.6865(16) . ?
S1 C31 1.757(2) . ?
N2 C24 1.148(3) . ?
N3 C25 1.147(3) . ?
N4 C28 1.149(3) . ?
N5 C29 1.148(3) . ?
N6 C26 1.385(2) . ?
N6 C30 1.480(2) . ?
C1 C2 1.395(3) . ?
C1 C6 1.397(3) . ?
C1 C13 1.524(3) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.465(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.405(3) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.410(3) . ?
C10 C22 1.467(3) . ?
C11 C12 1.375(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.525(3) . ?
C13 C14 1.544(3) . ?
C13 C18 1.549(3) . ?
C14 C15 1.528(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.492(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.525(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.497(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.491(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.366(3) . ?
C22 C26 1.498(3) . ?
C23 C24 1.433(3) . ?
C23 C25 1.441(3) . ?
C26 C27 1.366(3) . ?
C27 C28 1.433(3) . ?
C27 C29 1.434(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.385(3) . ?
C31 C32 1.386(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C34 C37 1.511(3) . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
S2 O3 1.4220(16) . ?
S2 O4 1.4302(15) . ?
S2 N12 1.6868(17) . ?
S2 C68 1.757(2) . ?
N8 C61 1.144(3) . ?
N9 C62 1.148(3) . ?
N10 C65 1.143(3) . ?
N11 C66 1.144(3) . ?
N12 C63 1.385(2) . ?
N12 C67 1.476(2) . ?
C38 C39 1.387(3) . ?
C38 C43 1.403(3) . ?
C38 C50 1.525(3) . ?
C39 C40 1.389(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.465(3) . ?
C44 C45 1.395(3) . ?
C44 C49 1.406(3) . ?
C45 C46 1.387(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.403(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.410(3) . ?
C47 C59 1.469(3) . ?
C48 C49 1.371(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.522(3) . ?
C50 C51 1.539(3) . ?
C50 C55 1.552(3) . ?
C51 C52 1.520(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.497(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.476(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.523(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.517(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.514(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.364(3) . ?
C59 C63 1.499(3) . ?
C60 C62 1.436(3) . ?
C60 C61 1.439(3) . ?
C63 C64 1.365(3) . ?
C64 C65 1.437(3) . ?
C64 C66 1.437(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.385(3) . ?
C68 C73 1.390(3) . ?
C69 C70 1.391(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.383(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(3) . ?
C71 C74 1.515(3) . ?
C72 C73 1.385(3) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.525(3) . ?
C75 C77 1.527(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.265(6) 2 ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
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
O2 S1 N6 C26 -130.32(15) . . . . ?
O1 S1 N6 C26 -0.36(17) . . . . ?
C31 S1 N6 C26 114.28(16) . . . . ?
O2 S1 N6 C30 52.29(16) . . . . ?
O1 S1 N6 C30 -177.76(14) . . . . ?
C31 S1 N6 C30 -63.12(16) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C13 C1 C2 C3 -176.9(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C4 C5 C6 C7 178.7(2) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C13 C1 C6 C5 177.64(19) . . . . ?
C2 C1 C6 C7 -178.69(19) . . . . ?
C13 C1 C6 C7 -1.3(2) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C1 C6 C7 C8 179.6(2) . . . . ?
C5 C6 C7 C12 -178.0(2) . . . . ?
C1 C6 C7 C12 0.8(2) . . . . ?
C12 C7 C8 C9 1.8(3) . . . . ?
C6 C7 C8 C9 -176.86(19) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C8 C9 C10 C11 -3.5(3) . . . . ?
C8 C9 C10 C22 175.86(17) . . . . ?
C9 C10 C11 C12 4.2(3) . . . . ?
C22 C10 C11 C12 -175.20(17) . . . . ?
C10 C11 C12 C7 -1.9(3) . . . . ?
C10 C11 C12 C13 175.46(18) . . . . ?
C8 C7 C12 C11 -1.2(3) . . . . ?
C6 C7 C12 C11 177.80(18) . . . . ?
C8 C7 C12 C13 -178.94(17) . . . . ?
C6 C7 C12 C13 0.0(2) . . . . ?
C2 C1 C13 C12 178.3(2) . . . . ?
C6 C1 C13 C12 1.2(2) . . . . ?
C2 C1 C13 C14 -61.8(3) . . . . ?
C6 C1 C13 C14 121.10(19) . . . . ?
C2 C1 C13 C18 61.4(3) . . . . ?
C6 C1 C13 C18 -115.62(19) . . . . ?
C11 C12 C13 C1 -178.3(2) . . . . ?
C7 C12 C13 C1 -0.7(2) . . . . ?
C11 C12 C13 C14 61.4(3) . . . . ?
C7 C12 C13 C14 -121.01(19) . . . . ?
C11 C12 C13 C18 -61.3(3) . . . . ?
C7 C12 C13 C18 116.27(18) . . . . ?
C1 C13 C14 C15 -60.4(2) . . . . ?
C12 C13 C14 C15 52.8(2) . . . . ?
C18 C13 C14 C15 175.89(19) . . . . ?
C13 C14 C15 C16 176.0(2) . . . . ?
C14 C15 C16 C17 68.3(4) . . . . ?
C1 C13 C18 C19 59.8(2) . . . . ?
C12 C13 C18 C19 -51.1(2) . . . . ?
C14 C13 C18 C19 -175.23(19) . . . . ?
C13 C18 C19 C20 -175.0(2) . . . . ?
C18 C19 C20 C21 -173.5(3) . . . . ?
C9 C10 C22 C23 -149.37(19) . . . . ?
C11 C10 C22 C23 30.0(3) . . . . ?
C9 C10 C22 C26 32.7(2) . . . . ?
C11 C10 C22 C26 -147.87(18) . . . . ?
C10 C22 C23 C24 3.6(3) . . . . ?
C26 C22 C23 C24 -178.49(17) . . . . ?
C10 C22 C23 C25 -176.32(18) . . . . ?
C26 C22 C23 C25 1.6(3) . . . . ?
C30 N6 C26 C27 32.7(3) . . . . ?
S1 N6 C26 C27 -144.55(16) . . . . ?
C30 N6 C26 C22 -140.32(18) . . . . ?
S1 N6 C26 C22 42.5(2) . . . . ?
C23 C22 C26 C27 -121.6(2) . . . . ?
C10 C22 C26 C27 56.5(2) . . . . ?
C23 C22 C26 N6 51.7(2) . . . . ?
C10 C22 C26 N6 -130.23(18) . . . . ?
N6 C26 C27 C28 -166.83(17) . . . . ?
C22 C26 C27 C28 6.2(3) . . . . ?
N6 C26 C27 C29 13.0(3) . . . . ?
C22 C26 C27 C29 -173.95(18) . . . . ?
O2 S1 C31 C36 -176.07(16) . . . . ?
O1 S1 C31 C36 50.58(19) . . . . ?
N6 S1 C31 C36 -61.68(18) . . . . ?
O2 S1 C31 C32 9.5(2) . . . . ?
O1 S1 C31 C32 -123.90(18) . . . . ?
N6 S1 C31 C32 123.83(18) . . . . ?
C36 C31 C32 C33 -0.2(3) . . . . ?
S1 C31 C32 C33 174.16(19) . . . . ?
C31 C32 C33 C34 1.2(4) . . . . ?
C32 C33 C34 C35 -1.5(4) . . . . ?
C32 C33 C34 C37 177.9(3) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C37 C34 C35 C36 -178.6(2) . . . . ?
C34 C35 C36 C31 0.0(3) . . . . ?
C32 C31 C36 C35 -0.4(3) . . . . ?
S1 C31 C36 C35 -174.72(16) . . . . ?
O3 S2 N12 C63 -133.88(15) . . . . ?
O4 S2 N12 C63 -3.84(17) . . . . ?
C68 S2 N12 C63 110.84(16) . . . . ?
O3 S2 N12 C67 51.17(17) . . . . ?
O4 S2 N12 C67 -178.79(14) . . . . ?
C68 S2 N12 C67 -64.11(16) . . . . ?
C43 C38 C39 C40 -0.2(3) . . . . ?
C50 C38 C39 C40 179.3(2) . . . . ?
C38 C39 C40 C41 1.2(4) . . . . ?
C39 C40 C41 C42 -1.0(4) . . . . ?
C40 C41 C42 C43 -0.3(3) . . . . ?
C41 C42 C43 C38 1.3(3) . . . . ?
C41 C42 C43 C44 -177.6(2) . . . . ?
C39 C38 C43 C42 -1.0(3) . . . . ?
C50 C38 C43 C42 179.38(18) . . . . ?
C39 C38 C43 C44 178.05(18) . . . . ?
C50 C38 C43 C44 -1.5(2) . . . . ?
C42 C43 C44 C45 0.0(4) . . . . ?
C38 C43 C44 C45 -179.0(2) . . . . ?
C42 C43 C44 C49 179.1(2) . . . . ?
C38 C43 C44 C49 0.1(2) . . . . ?
C49 C44 C45 C46 1.1(3) . . . . ?
C43 C44 C45 C46 -179.89(19) . . . . ?
C44 C45 C46 C47 0.4(3) . . . . ?
C45 C46 C47 C48 -2.7(3) . . . . ?
C45 C46 C47 C59 177.31(17) . . . . ?
C46 C47 C48 C49 3.5(3) . . . . ?
C59 C47 C48 C49 -176.49(17) . . . . ?
C47 C48 C49 C44 -2.1(3) . . . . ?
C47 C48 C49 C50 177.05(18) . . . . ?
C45 C44 C49 C48 -0.2(3) . . . . ?
C43 C44 C49 C48 -179.44(18) . . . . ?
C45 C44 C49 C50 -179.48(17) . . . . ?
C43 C44 C49 C50 1.3(2) . . . . ?
C48 C49 C50 C38 178.74(19) . . . . ?
C44 C49 C50 C38 -2.0(2) . . . . ?
C48 C49 C50 C51 59.2(3) . . . . ?
C44 C49 C50 C51 -121.58(18) . . . . ?
C48 C49 C50 C55 -63.7(3) . . . . ?
C44 C49 C50 C55 115.53(18) . . . . ?
C39 C38 C50 C49 -177.4(2) . . . . ?
C43 C38 C50 C49 2.2(2) . . . . ?
C39 C38 C50 C51 -58.1(3) . . . . ?
C43 C38 C50 C51 121.48(18) . . . . ?
C39 C38 C50 C55 65.6(3) . . . . ?
C43 C38 C50 C55 -114.87(18) . . . . ?
C49 C50 C51 C52 54.9(2) . . . . ?
C38 C50 C51 C52 -57.8(2) . . . . ?
C55 C50 C51 C52 177.96(19) . . . . ?
C50 C51 C52 C53 -176.7(2) . . . . ?
C51 C52 C53 C54 177.9(3) . . . . ?
C49 C50 C55 C56 -48.1(2) . . . . ?
C38 C50 C55 C56 62.9(2) . . . . ?
C51 C50 C55 C56 -172.15(18) . . . . ?
C50 C55 C56 C57 -173.4(2) . . . . ?
C55 C56 C57 C58 -174.0(2) . . . . ?
C46 C47 C59 C60 -149.40(19) . . . . ?
C48 C47 C59 C60 30.6(3) . . . . ?
C46 C47 C59 C63 33.6(2) . . . . ?
C48 C47 C59 C63 -146.45(18) . . . . ?
C47 C59 C60 C62 4.4(3) . . . . ?
C63 C59 C60 C62 -178.62(18) . . . . ?
C47 C59 C60 C61 -175.45(18) . . . . ?
C63 C59 C60 C61 1.6(3) . . . . ?
C67 N12 C63 C64 32.0(3) . . . . ?
S2 N12 C63 C64 -142.61(16) . . . . ?
C67 N12 C63 C59 -140.65(18) . . . . ?
S2 N12 C63 C59 44.7(2) . . . . ?
C60 C59 C63 C64 -121.3(2) . . . . ?
C47 C59 C63 C64 55.9(2) . . . . ?
C60 C59 C63 N12 51.7(2) . . . . ?
C47 C59 C63 N12 -131.09(18) . . . . ?
N12 C63 C64 C65 12.9(3) . . . . ?
C59 C63 C64 C65 -174.39(18) . . . . ?
N12 C63 C64 C66 -166.19(17) . . . . ?
C59 C63 C64 C66 6.5(3) . . . . ?
O3 S2 C68 C69 7.9(2) . . . . ?
O4 S2 C68 C69 -125.76(19) . . . . ?
N12 S2 C68 C69 122.05(19) . . . . ?
O3 S2 C68 C73 -177.05(16) . . . . ?
O4 S2 C68 C73 49.30(19) . . . . ?
N12 S2 C68 C73 -62.89(18) . . . . ?
C73 C68 C69 C70 -0.3(4) . . . . ?
S2 C68 C69 C70 174.7(2) . . . . ?
C68 C69 C70 C71 -0.2(4) . . . . ?
C69 C70 C71 C72 0.6(4) . . . . ?
C69 C70 C71 C74 -179.8(3) . . . . ?
C70 C71 C72 C73 -0.5(4) . . . . ?
C74 C71 C72 C73 180.0(2) . . . . ?
C71 C72 C73 C68 0.0(3) . . . . ?
C69 C68 C73 C72 0.5(3) . . . . ?
S2 C68 C73 C72 -174.53(16) . . . . ?
C77 C75 C76 C77 50.4(6) . . . 2 ?
C76 C75 C77 C76 -49.6(6) . . . 2 ?
