#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:05:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178420 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/41/4024134.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_4024134
loop_
_publ_author_name
'Martina Hauck'
'Jan Schönhaber'
'Anthony J. Zucchero'
'Kenneth I. Hardcastle'
'Thomas J. J. Müller'
'Uwe H. F. Bunz'
_publ_section_title
;
 Phenothiazine Cruciforms: Synthesis and Metallochromic Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6714
_journal_page_last               6725
_journal_paper_doi               10.1021/jo070922l
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C78 H90 N4 S2'
_chemical_formula_weight         1147.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.073(2)
_cell_angle_beta                 95.164(2)
_cell_angle_gamma                98.212(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0593(9)
_cell_length_b                   12.9316(13)
_cell_length_c                   15.2798(15)
_cell_measurement_reflns_used    4696
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.30
_cell_volume                     1608.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24008
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_correction_T_min  0.9437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0912P)²+0.4814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                6201
_reflns_number_total             8038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo070922l-File003.cif
_cod_data_source_block           mh26s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4024134
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
S1 S 0.31744(7) 0.97384(5) 0.17619(4) 0.04046(17) Uani 1 1 d . . .
N1 N 0.22184(18) 1.00868(14) -0.00703(12) 0.0320(4) Uani 1 1 d . . .
N2 N 0.5705(2) 0.73480(16) 0.41596(15) 0.0432(5) Uani 1 1 d . . .
C1 C 1.0491(2) 1.47362(17) 0.57544(14) 0.0292(4) Uani 1 1 d . . .
H1 H 1.080(3) 1.4523(19) 0.6254(17) 0.034(6) Uiso 1 1 d . . .
C2 C 0.9389(2) 1.39424(16) 0.50025(14) 0.0283(4) Uani 1 1 d . . .
C3 C 0.8869(2) 1.42133(16) 0.42281(14) 0.0283(4) Uani 1 1 d . . .
C4 C 0.7713(2) 1.33735(18) 0.34455(15) 0.0314(4) Uani 1 1 d . . .
H4 H 0.741(3) 1.270(2) 0.3537(18) 0.044(7) Uiso 1 1 d . . .
C5 C 0.7073(2) 1.34457(18) 0.26633(15) 0.0318(4) Uani 1 1 d . . .
H5 H 0.734(3) 1.410(2) 0.2512(19) 0.046(7) Uiso 1 1 d . . .
C6 C 0.5876(2) 1.25645(17) 0.19387(14) 0.0299(4) Uani 1 1 d . . .
C7 C 0.5302(2) 1.26601(19) 0.11095(16) 0.0355(5) Uani 1 1 d . . .
H7 H 0.576(3) 1.329(2) 0.0969(17) 0.036(6) Uiso 1 1 d . . .
C8 C 0.4139(2) 1.18331(18) 0.04327(16) 0.0347(5) Uani 1 1 d . . .
H8 H 0.383(2) 1.1919(19) -0.0127(17) 0.031(6) Uiso 1 1 d . . .
C9 C 0.3458(2) 1.08878(17) 0.05782(14) 0.0289(4) Uani 1 1 d . . .
C10 C 0.4042(2) 1.07896(16) 0.14139(14) 0.0281(4) Uani 1 1 d . . .
C11 C 0.5226(2) 1.15926(17) 0.20630(14) 0.0297(4) Uani 1 1 d . . .
H11 H 0.554(2) 1.1472(17) 0.2608(16) 0.026(5) Uiso 1 1 d . . .
C12 C 0.2271(2) 0.86831(17) 0.06350(15) 0.0336(4) Uani 1 1 d . . .
C13 C 0.1881(3) 0.7579(2) 0.05681(19) 0.0442(5) Uani 1 1 d . . .
H13 H 0.221(3) 0.739(2) 0.1122(18) 0.038(6) Uiso 1 1 d . . .
C14 C 0.0985(3) 0.6732(2) -0.0250(2) 0.0513(6) Uani 1 1 d . . .
H14 H 0.071(3) 0.598(3) -0.030(2) 0.059(8) Uiso 1 1 d . . .
C15 C 0.0520(3) 0.7000(2) -0.0999(2) 0.0496(6) Uani 1 1 d . . .
H15 H 0.000(3) 0.648(3) -0.153(2) 0.060(8) Uiso 1 1 d . . .
C16 C 0.0952(2) 0.8083(2) -0.09535(17) 0.0390(5) Uani 1 1 d . . .
H16 H 0.067(3) 0.822(2) -0.1464(19) 0.040(7) Uiso 1 1 d . . .
C17 C 0.1834(2) 0.89643(17) -0.01340(15) 0.0308(4) Uani 1 1 d . . .
C18 C 0.1403(2) 1.04010(19) -0.07703(15) 0.0319(4) Uani 1 1 d . . .
H18A H 0.038(3) 0.9996(18) -0.0889(16) 0.029(5) Uiso 1 1 d . . .
H18B H 0.139(2) 1.1183(19) -0.0444(15) 0.026(5) Uiso 1 1 d . . .
C19 C 0.2002(2) 1.0166(2) -0.17210(15) 0.0353(5) Uani 1 1 d . . .
H19A H 0.190(3) 0.933(2) -0.2086(19) 0.047(7) Uiso 1 1 d . . .
H19B H 0.309(3) 1.049(2) -0.1582(17) 0.038(6) Uiso 1 1 d . . .
C20 C 0.1176(3) 1.0684(2) -0.23133(16) 0.0384(5) Uani 1 1 d . . .
H20A H 0.014(3) 1.047(2) -0.2340(17) 0.037(6) Uiso 1 1 d . . .
H20B H 0.141(3) 1.038(2) -0.298(2) 0.054(7) Uiso 1 1 d . . .
C21 C 0.1573(3) 1.1989(2) -0.18930(18) 0.0441(5) Uani 1 1 d . . .
H21A H 0.133(3) 1.227(2) -0.125(2) 0.061(8) Uiso 1 1 d . . .
H21B H 0.269(4) 1.225(2) -0.181(2) 0.064(9) Uiso 1 1 d . . .
C22 C 0.0766(4) 1.2507(2) -0.24848(19) 0.0500(6) Uani 1 1 d . . .
H22A H -0.033(4) 1.221(3) -0.257(2) 0.064(9) Uiso 1 1 d . . .
H22B H 0.106(4) 1.229(3) -0.308(3) 0.075(10) Uiso 1 1 d . . .
C23 C 0.1022(4) 1.3796(3) -0.1998(2) 0.0604(7) Uani 1 1 d . . .
H23A H 0.058(4) 1.400(3) -0.137(3) 0.087(11) Uiso 1 1 d . . .
H23B H 0.042(3) 1.411(3) -0.243(2) 0.064(8) Uiso 1 1 d . . .
H23C H 0.206(5) 1.412(3) -0.185(3) 0.090(12) Uiso 1 1 d . . .
C24 C 0.8800(2) 1.28056(18) 0.50091(13) 0.0313(4) Uani 1 1 d . . .
C25 C 0.8270(2) 1.1933(2) 0.49294(15) 0.0367(5) Uani 1 1 d . . .
C26 C 0.7570(2) 1.07843(17) 0.47736(15) 0.0339(4) Uani 1 1 d . . .
C27 C 0.6267(3) 1.01879(19) 0.40864(16) 0.0363(5) Uani 1 1 d . . .
H27 H 0.583(3) 1.059(2) 0.3742(17) 0.038(6) Uiso 1 1 d . . .
C28 C 0.5653(2) 0.90768(19) 0.38866(17) 0.0369(5) Uani 1 1 d . . .
H28 H 0.487(3) 0.876(2) 0.3405(18) 0.039(6) Uiso 1 1 d . . .
C29 C 0.6295(2) 0.84795(18) 0.43709(15) 0.0354(5) Uani 1 1 d . . .
C30 C 0.7576(3) 0.9089(2) 0.50811(17) 0.0394(5) Uani 1 1 d . . .
H30 H 0.798(3) 0.874(2) 0.5459(18) 0.043(7) Uiso 1 1 d . . .
C31 C 0.8184(3) 1.01888(19) 0.52662(16) 0.0381(5) Uani 1 1 d . . .
H31 H 0.907(3) 1.058(2) 0.5745(18) 0.040(6) Uiso 1 1 d . . .
C32 C 0.4306(3) 0.6743(2) 0.34963(18) 0.0424(5) Uani 1 1 d . . .
H32A H 0.379(3) 0.616(2) 0.3714(18) 0.045(7) Uiso 1 1 d . . .
H32B H 0.357(3) 0.727(2) 0.3548(19) 0.051(7) Uiso 1 1 d . . .
C33 C 0.4543(3) 0.6160(2) 0.24562(19) 0.0470(6) Uani 1 1 d . . .
H33A H 0.527(4) 0.567(3) 0.243(2) 0.066(9) Uiso 1 1 d . . .
H33B H 0.497(3) 0.675(2) 0.226(2) 0.054(8) Uiso 1 1 d . . .
C34 C 0.3116(4) 0.5440(3) 0.1783(2) 0.0628(8) Uani 1 1 d . . .
H34A H 0.293(4) 0.479(3) 0.197(3) 0.088(11) Uiso 1 1 d . . .
H34B H 0.239(4) 0.596(3) 0.196(2) 0.064(9) Uiso 1 1 d . . .
C35 C 0.3288(5) 0.4945(4) 0.0744(3) 0.0761(10) Uani 1 1 d . . .
H35A H 0.423(6) 0.463(4) 0.064(3) 0.121(16) Uiso 1 1 d . . .
H35B H 0.366(6) 0.557(4) 0.065(4) 0.130(19) Uiso 1 1 d . . .
H35C H 0.241(5) 0.440(4) 0.034(3) 0.118(15) Uiso 1 1 d . . .
C36 C 0.6394(3) 0.6727(2) 0.46483(18) 0.0409(5) Uani 1 1 d . . .
H36A H 0.613(3) 0.587(2) 0.4178(18) 0.040(6) Uiso 1 1 d . . .
H36B H 0.756(3) 0.698(2) 0.4779(19) 0.050(7) Uiso 1 1 d . . .
C37 C 0.5806(3) 0.6864(2) 0.55723(19) 0.0451(6) Uani 1 1 d . . .
H37A H 0.472(3) 0.654(2) 0.543(2) 0.055(8) Uiso 1 1 d . . .
H37B H 0.602(3) 0.768(2) 0.598(2) 0.054(8) Uiso 1 1 d . . .
C38 C 0.6642(4) 0.6333(3) 0.6153(2) 0.0563(7) Uani 1 1 d . . .
H38A H 0.683(3) 0.564(3) 0.569(2) 0.065(9) Uiso 1 1 d . . .
H38B H 0.598(4) 0.615(3) 0.662(2) 0.079(10) Uiso 1 1 d . . .
C39 C 0.8098(4) 0.7103(4) 0.6762(2) 0.0701(9) Uani 1 1 d . . .
H39A H 0.880(4) 0.739(3) 0.631(3) 0.079(10) Uiso 1 1 d . . .
H39B H 0.848(6) 0.667(4) 0.704(4) 0.135(18) Uiso 1 1 d . . .
H39C H 0.789(4) 0.780(3) 0.719(3) 0.090(12) Uiso 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'
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
C12 S1 C10 100.37(10) . . ?
C17 N1 C9 122.48(17) . . ?
C17 N1 C18 118.93(16) . . ?
C9 N1 C18 118.27(17) . . ?
C29 N2 C32 121.91(19) . . ?
C29 N2 C36 121.44(19) . . ?
C32 N2 C36 116.48(19) . . ?
C3 C1 C2 122.50(19) 2_786 . ?
C1 C2 C3 119.56(18) . . ?
C1 C2 C24 119.60(18) . . ?
C3 C2 C24 120.82(17) . . ?
C1 C3 C2 117.94(18) 2_786 . ?
C1 C3 C4 123.10(19) 2_786 . ?
C2 C3 C4 118.96(18) . . ?
C5 C4 C3 129.1(2) . . ?
C4 C5 C6 124.5(2) . . ?
C7 C6 C11 116.54(18) . . ?
C7 C6 C5 121.98(19) . . ?
C11 C6 C5 121.46(18) . . ?
C6 C7 C8 121.8(2) . . ?
C7 C8 C9 121.4(2) . . ?
C8 C9 C10 116.73(17) . . ?
C8 C9 N1 121.81(18) . . ?
C10 C9 N1 121.44(18) . . ?
C11 C10 C9 121.41(18) . . ?
C11 C10 S1 116.31(15) . . ?
C9 C10 S1 121.89(15) . . ?
C10 C11 C6 122.06(19) . . ?
C13 C12 C17 121.3(2) . . ?
C13 C12 S1 116.90(18) . . ?
C17 C12 S1 121.51(16) . . ?
C14 C13 C12 120.5(2) . . ?
C15 C14 C13 118.9(2) . . ?
C14 C15 C16 121.0(2) . . ?
C15 C16 C17 121.7(2) . . ?
C16 C17 C12 116.6(2) . . ?
C16 C17 N1 121.7(2) . . ?
C12 C17 N1 121.70(18) . . ?
N1 C18 C19 117.27(17) . . ?
C20 C19 C18 111.12(17) . . ?
C19 C20 C21 113.53(19) . . ?
C22 C21 C20 113.7(2) . . ?
C23 C22 C21 112.9(2) . . ?
C25 C24 C2 173.0(2) . . ?
C24 C25 C26 177.1(2) . . ?
C27 C26 C31 116.46(19) . . ?
C27 C26 C25 121.3(2) . . ?
C31 C26 C25 122.2(2) . . ?
C28 C27 C26 121.9(2) . . ?
C27 C28 C29 121.2(2) . . ?
N2 C29 C28 121.7(2) . . ?
N2 C29 C30 121.4(2) . . ?
C28 C29 C30 116.9(2) . . ?
C31 C30 C29 121.3(2) . . ?
C30 C31 C26 122.2(2) . . ?
N2 C32 C33 113.1(2) . . ?
C34 C33 C32 113.2(2) . . ?
C35 C34 C33 114.3(3) . . ?
N2 C36 C37 112.8(2) . . ?
C36 C37 C38 113.5(2) . . ?
C39 C38 C37 112.9(3) . . ?
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 C12 1.756(2) . ?
S1 C10 1.756(2) . ?
N1 C17 1.406(3) . ?
N1 C9 1.407(2) . ?
N1 C18 1.463(3) . ?
N2 C29 1.381(3) . ?
N2 C32 1.452(3) . ?
N2 C36 1.456(3) . ?
C1 C3 1.388(3) 2_786 ?
C1 C2 1.395(3) . ?
C2 C3 1.420(3) . ?
C2 C24 1.495(3) . ?
C3 C1 1.388(3) 2_786 ?
C3 C4 1.462(3) . ?
C4 C5 1.324(3) . ?
C5 C6 1.464(3) . ?
C6 C7 1.383(3) . ?
C6 C11 1.399(3) . ?
C7 C8 1.392(3) . ?
C8 C9 1.395(3) . ?
C9 C10 1.397(3) . ?
C10 C11 1.377(3) . ?
C12 C13 1.382(3) . ?
C12 C17 1.401(3) . ?
C13 C14 1.382(4) . ?
C14 C15 1.369(4) . ?
C15 C16 1.372(4) . ?
C16 C17 1.395(3) . ?
C18 C19 1.530(3) . ?
C19 C20 1.525(3) . ?
C20 C21 1.525(3) . ?
C21 C22 1.515(4) . ?
C22 C23 1.507(4) . ?
C24 C25 1.116(3) . ?
C25 C26 1.447(3) . ?
C26 C27 1.405(3) . ?
C26 C31 1.404(3) . ?
C27 C28 1.365(3) . ?
C28 C29 1.408(3) . ?
C29 C30 1.410(3) . ?
C30 C31 1.356(3) . ?
C32 C33 1.520(4) . ?
C33 C34 1.505(4) . ?
C34 C35 1.493(5) . ?
C36 C37 1.508(3) . ?
C37 C38 1.530(4) . ?
C38 C39 1.508(5) . ?
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
C3 C1 C2 C3 -1.1(3) 2_786 . . . ?
C3 C1 C2 C24 177.25(17) 2_786 . . . ?
C1 C2 C3 C1 1.1(3) . . . 2_786 ?
C24 C2 C3 C1 -177.28(17) . . . 2_786 ?
C1 C2 C3 C4 -179.95(17) . . . . ?
C24 C2 C3 C4 1.7(3) . . . . ?
C1 C3 C4 C5 -1.2(3) 2_786 . . . ?
C2 C3 C4 C5 179.9(2) . . . . ?
C3 C4 C5 C6 -177.54(19) . . . . ?
C4 C5 C6 C7 -176.6(2) . . . . ?
C4 C5 C6 C11 5.0(3) . . . . ?
C11 C6 C7 C8 0.0(3) . . . . ?
C5 C6 C7 C8 -178.5(2) . . . . ?
C6 C7 C8 C9 2.5(3) . . . . ?
C7 C8 C9 C10 -2.6(3) . . . . ?
C7 C8 C9 N1 175.81(19) . . . . ?
C17 N1 C9 C8 158.12(19) . . . . ?
C18 N1 C9 C8 -15.3(3) . . . . ?
C17 N1 C9 C10 -23.6(3) . . . . ?
C18 N1 C9 C10 163.02(18) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
N1 C9 C10 C11 -178.03(17) . . . . ?
C8 C9 C10 S1 172.86(15) . . . . ?
N1 C9 C10 S1 -5.5(3) . . . . ?
C12 S1 C10 C11 -160.47(15) . . . . ?
C12 S1 C10 C9 26.68(18) . . . . ?
C9 C10 C11 C6 2.1(3) . . . . ?
S1 C10 C11 C6 -170.81(15) . . . . ?
C7 C6 C11 C10 -2.2(3) . . . . ?
C5 C6 C11 C10 176.24(18) . . . . ?
C10 S1 C12 C13 159.24(17) . . . . ?
C10 S1 C12 C17 -26.77(18) . . . . ?
C17 C12 C13 C14 -3.0(3) . . . . ?
S1 C12 C13 C14 171.0(2) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
C13 C14 C15 C16 1.2(4) . . . . ?
C14 C15 C16 C17 -2.3(4) . . . . ?
C15 C16 C17 C12 0.7(3) . . . . ?
C15 C16 C17 N1 -177.0(2) . . . . ?
C13 C12 C17 C16 1.9(3) . . . . ?
S1 C12 C17 C16 -171.83(15) . . . . ?
C13 C12 C17 N1 179.60(19) . . . . ?
S1 C12 C17 N1 5.9(3) . . . . ?
C9 N1 C17 C16 -159.02(19) . . . . ?
C18 N1 C17 C16 14.4(3) . . . . ?
C9 N1 C17 C12 23.4(3) . . . . ?
C18 N1 C17 C12 -163.23(18) . . . . ?
C17 N1 C18 C19 -87.0(2) . . . . ?
C9 N1 C18 C19 86.7(2) . . . . ?
N1 C18 C19 C20 -172.21(18) . . . . ?
C18 C19 C20 C21 71.1(3) . . . . ?
C19 C20 C21 C22 179.4(2) . . . . ?
C20 C21 C22 C23 172.9(2) . . . . ?
C1 C2 C24 C25 180(100) . . . . ?
C3 C2 C24 C25 -1.7(19) . . . . ?
C2 C24 C25 C26 27(6) . . . . ?
C24 C25 C26 C27 -41(5) . . . . ?
C24 C25 C26 C31 136(5) . . . . ?
C31 C26 C27 C28 -1.8(3) . . . . ?
C25 C26 C27 C28 175.6(2) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C32 N2 C29 C28 -6.2(3) . . . . ?
C36 N2 C29 C28 178.6(2) . . . . ?
C32 N2 C29 C30 174.1(2) . . . . ?
C36 N2 C29 C30 -1.1(3) . . . . ?
C27 C28 C29 N2 -178.5(2) . . . . ?
C27 C28 C29 C30 1.3(3) . . . . ?
N2 C29 C30 C31 177.8(2) . . . . ?
C28 C29 C30 C31 -1.9(3) . . . . ?
C29 C30 C31 C26 0.7(4) . . . . ?
C27 C26 C31 C30 1.2(3) . . . . ?
C25 C26 C31 C30 -176.2(2) . . . . ?
C29 N2 C32 C33 89.1(3) . . . . ?
C36 N2 C32 C33 -95.4(3) . . . . ?
N2 C32 C33 C34 174.5(2) . . . . ?
C32 C33 C34 C35 174.7(3) . . . . ?
C29 N2 C36 C37 87.8(3) . . . . ?
C32 N2 C36 C37 -87.7(3) . . . . ?
N2 C36 C37 C38 -173.5(2) . . . . ?
C36 C37 C38 C39 82.2(3) . . . . ?
