#------------------------------------------------------------------------------
#$Date: 2018-08-02 16:39:54 +0200 (Thu 02 de Aug de 2018) $
#$Revision: 209363 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/15/7151516.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_7151516
loop_
_publ_author_name
'Pulacchini, Sonia'
'Nasser, Rima'
'Sibbons, Kevin F.'
'Motevalli, Majid'
'Hawkes, Geoffrey E.'
'Kroemer, Romano T.'
'Bento, Edson S.'
'Watkinson, Michael'
_publ_section_title
;
 Structure, modelling and dynamic behaviour of aza- and
 azaoxamacrocyclic ligands derived from
 (R,R)-1,2-diaminocyclohexaneElectronic supplementary information (ESI)
 available: different views of compounds 6, 6a and 6b. See
 http://www.rsc.org/suppdata/ob/b3/b306963j/
;
_journal_issue                   22
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              4058
_journal_paper_doi               10.1039/b306963j
_journal_volume                  1
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C48 H64 N2 O4 S2'
_chemical_formula_structural     'C48 H64 N2 O4 S2'
_chemical_formula_sum            'C24 H33 N2 O5.5 S2'
_chemical_formula_weight         501.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-04-04T15:03:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.09(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.905(8)
_cell_length_b                   17.292(3)
_cell_length_c                   9.515(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      11.41
_cell_measurement_theta_min      9.16
_cell_measurement_wavelength     0.71073
_cell_volume                     2448.8(15)
_computing_cell_refinement       'CAD4 /PC (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 /PC (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.18396E-1
_diffrn_orient_matrix_UB_12      -0.38233E-1
_diffrn_orient_matrix_UB_13      -0.74967E-1
_diffrn_orient_matrix_UB_21      -0.63457E-1
_diffrn_orient_matrix_UB_22      0.2717E-2
_diffrn_orient_matrix_UB_23      0.28821E-1
_diffrn_orient_matrix_UB_31      -0.12216E-1
_diffrn_orient_matrix_UB_32      0.43302E-1
_diffrn_orient_matrix_UB_33      -0.68018E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            4888
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.81
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        -4
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.9502
_exptl_absorpt_correction_T_min  0.8819
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   3
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(10)
_refine_ls_extinction_coef       0.0014(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0464P)²+1.6805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                3284
_reflns_number_total             4461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306963j.txt
_cod_data_source_block           spnno1
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-02

The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'PSI SCAN' changed to 'psi-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_original_sg_symbol_Hall     '-P 2yb'
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C24 H33 N2 O5.50 S2'
_cod_database_code               7151516
#BEGIN Tags that were not found in dictionaries:
_diffrn_standards_decay_corr_max 1.054
_diffrn_standards_decay_corr_min 0.906
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -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 0.19292(10) 0.31013(8) 0.88722(16) 0.0265(4) Uani 1 1 d . . .
S2 S 0.37470(10) 0.12758(9) 0.68938(16) 0.0245(4) Uani 1 1 d . . .
S3 S -0.17082(11) 0.40922(10) 0.76486(17) 0.0313(4) Uani 1 1 d . . .
S4 S -0.23369(11) 0.15185(10) 0.65265(18) 0.0333(4) Uani 1 1 d . . .
N1 N 0.1499(3) 0.2493(3) 0.7733(5) 0.0252(12) Uani 1 1 d . . .
N2 N 0.2661(3) 0.1209(3) 0.7007(5) 0.0211(11) Uani 1 1 d . . .
N3 N -0.2722(3) 0.3771(3) 0.7263(5) 0.0259(12) Uani 1 1 d . . .
N4 N -0.3061(3) 0.2121(3) 0.7107(5) 0.0255(12) Uani 1 1 d . . .
O1 O 0.2885(3) 0.3077(2) 0.8787(4) 0.0330(10) Uani 1 1 d . . .
O2 O 0.1546(3) 0.2929(3) 1.0177(4) 0.0367(11) Uani 1 1 d . . .
O3 O 0.3932(3) 0.2068(2) 0.6567(5) 0.0319(11) Uani 1 1 d . . .
O4 O 0.4108(3) 0.0701(3) 0.5999(4) 0.0329(11) Uani 1 1 d . . .
O5 O -0.1709(3) 0.4881(3) 0.8146(5) 0.0400(12) Uani 1 1 d . . .
O6 O -0.1264(3) 0.3527(3) 0.8536(4) 0.0379(12) Uani 1 1 d . . .
O7 O -0.2356(3) 0.1605(3) 0.5029(5) 0.0465(13) Uani 1 1 d . . .
O8 O -0.1511(3) 0.1630(3) 0.7324(6) 0.0506(14) Uani 1 1 d . . .
O9 O 0.0893(3) 0.0860(3) 0.8119(5) 0.0332(11) Uani 1 1 d . . .
O10 O -0.4343(3) 0.3327(2) 0.5477(5) 0.0349(11) Uani 1 1 d . . .
C1 C 0.1610(2) 0.40566(16) 0.8416(4) 0.0223(13) Uani 1 1 d G . .
C2 C 0.2204(2) 0.4544(2) 0.7768(5) 0.0392(18) Uani 1 1 d G . .
H2 H 0.276 0.4348 0.7479 0.047 Uiso 1 1 calc R . .
C3 C 0.1983(3) 0.5316(2) 0.7543(5) 0.047(2) Uani 1 1 d G . .
H3 H 0.2389 0.5649 0.71 0.056 Uiso 1 1 calc R . .
C4 C 0.1169(3) 0.56022(16) 0.7966(5) 0.0319(15) Uani 1 1 d G . .
C5 C 0.0575(2) 0.5115(2) 0.8614(4) 0.0302(15) Uani 1 1 d G . .
H5 H 0.0019 0.5311 0.8903 0.036 Uiso 1 1 calc R . .
C6 C 0.0795(2) 0.4342(2) 0.8839(4) 0.0255(14) Uani 1 1 d G . .
H6 H 0.039 0.401 0.9283 0.031 Uiso 1 1 calc R . .
C7 C 0.0940(5) 0.6445(4) 0.7758(9) 0.054(2) Uani 1 1 d . . .
H7A H 0.1245 0.6751 0.8507 0.081 Uiso 1 1 calc R . .
H7B H 0.0289 0.6515 0.779 0.081 Uiso 1 1 calc R . .
H7C H 0.1136 0.6617 0.6843 0.081 Uiso 1 1 calc R . .
C8 C 0.4156(3) 0.1059(2) 0.8617(3) 0.0250(14) Uani 1 1 d G . .
C9 C 0.3900(2) 0.1509(2) 0.9738(4) 0.0340(16) Uani 1 1 d G . .
H9 H 0.3479 0.1916 0.958 0.041 Uiso 1 1 calc R . .
C10 C 0.4259(3) 0.1362(2) 1.1090(3) 0.0368(16) Uani 1 1 d G . .
H10 H 0.4084 0.1669 1.1856 0.044 Uiso 1 1 calc R . .
C11 C 0.4875(3) 0.0765(2) 1.1321(3) 0.0282(14) Uani 1 1 d G . .
C12 C 0.5131(2) 0.0316(2) 1.0200(4) 0.0331(16) Uani 1 1 d G . .
H12 H 0.5552 -0.0092 1.0357 0.04 Uiso 1 1 calc R . .
C13 C 0.4772(3) 0.0463(2) 0.8848(3) 0.0267(14) Uani 1 1 d G . .
H13 H 0.4947 0.0156 0.8081 0.032 Uiso 1 1 calc R . .
C14 C 0.5296(5) 0.0633(4) 1.2777(7) 0.0393(17) Uani 1 1 d . . .
H14A H 0.5528 0.0103 1.2848 0.059 Uiso 1 1 calc R . .
H14B H 0.4843 0.071 1.3474 0.059 Uiso 1 1 calc R . .
H14C H 0.579 0.0999 1.2956 0.059 Uiso 1 1 calc R . .
C15 C 0.0574(4) 0.2230(4) 0.7934(7) 0.0301(15) Uani 1 1 d . . .
H15A H 0.0271 0.2119 0.7005 0.036 Uiso 1 1 calc R . .
H15B H 0.0237 0.265 0.8379 0.036 Uiso 1 1 calc R . .
C16 C 0.0550(4) 0.1511(4) 0.8846(7) 0.0327(15) Uani 1 1 d . . .
H16A H 0.0916 0.1597 0.9732 0.039 Uiso 1 1 calc R . .
H16B H -0.0076 0.1406 0.909 0.039 Uiso 1 1 calc R . .
C17 C 0.1715(4) 0.0542(4) 0.8660(7) 0.0347(16) Uani 1 1 d . . .
H17A H 0.1604 0.0033 0.9097 0.042 Uiso 1 1 calc R . .
H17B H 0.1989 0.0888 0.9393 0.042 Uiso 1 1 calc R . .
C18 C 0.2347(4) 0.0446(4) 0.7484(7) 0.0285(14) Uani 1 1 d . . .
H18A H 0.287 0.0129 0.7818 0.034 Uiso 1 1 calc R . .
H18B H 0.2035 0.0171 0.6686 0.034 Uiso 1 1 calc R . .
C19 C 0.2068(4) 0.1609(3) 0.5926(6) 0.0240(13) Uani 1 1 d . . .
H19 H 0.1477 0.1336 0.5927 0.029 Uiso 1 1 calc R . .
C20 C 0.1876(4) 0.2450(4) 0.6330(6) 0.0271(14) Uani 1 1 d . . .
H20 H 0.2462 0.2732 0.6386 0.033 Uiso 1 1 calc R . .
C21 C 0.1275(5) 0.2841(4) 0.5193(7) 0.0392(17) Uani 1 1 d . . .
H21A H 0.0667 0.2609 0.5186 0.047 Uiso 1 1 calc R . .
H21B H 0.1219 0.3397 0.5423 0.047 Uiso 1 1 calc R . .
C22 C 0.1637(5) 0.2763(5) 0.3744(7) 0.049(2) Uani 1 1 d . . .
H22A H 0.1219 0.3015 0.3041 0.059 Uiso 1 1 calc R . .
H22B H 0.2225 0.3027 0.3726 0.059 Uiso 1 1 calc R . .
C23 C 0.1746(5) 0.1926(4) 0.3363(7) 0.0442(19) Uani 1 1 d . . .
H23A H 0.1986 0.1886 0.2416 0.053 Uiso 1 1 calc R . .
H23B H 0.1153 0.1666 0.3338 0.053 Uiso 1 1 calc R . .
C24 C 0.2378(4) 0.1532(4) 0.4427(6) 0.0326(15) Uani 1 1 d . . .
H24A H 0.2985 0.1761 0.4381 0.039 Uiso 1 1 calc R . .
H24B H 0.2422 0.0977 0.4185 0.039 Uiso 1 1 calc R . .
C25 C -0.1227(3) 0.4111(3) 0.6012(4) 0.0328(15) Uani 1 1 d G . .
C26 C -0.1314(3) 0.3489(2) 0.5089(5) 0.0422(18) Uani 1 1 d G . .
H26 H -0.1666 0.3054 0.5321 0.051 Uiso 1 1 calc R . .
C27 C -0.0887(3) 0.3505(3) 0.3826(4) 0.054(2) Uani 1 1 d G . .
H27 H -0.0947 0.308 0.3195 0.064 Uiso 1 1 calc R . .
C28 C -0.0373(3) 0.4142(3) 0.3487(4) 0.055(2) Uani 1 1 d G . .
C29 C -0.0286(3) 0.4763(3) 0.4411(5) 0.048(2) Uani 1 1 d G . .
H29 H 0.0066 0.5199 0.4179 0.058 Uiso 1 1 calc R . .
C30 C -0.0713(3) 0.4748(2) 0.5673(4) 0.0372(17) Uani 1 1 d G . .
H30 H -0.0653 0.5173 0.6304 0.045 Uiso 1 1 calc R . .
C31 C 0.0075(7) 0.4157(6) 0.2086(10) 0.093(4) Uani 1 1 d . . .
H31A H 0.0678 0.4379 0.2223 0.139 Uiso 1 1 calc R . .
H31B H -0.0284 0.4473 0.1412 0.139 Uiso 1 1 calc R . .
H31C H 0.0119 0.3629 0.1723 0.139 Uiso 1 1 calc R . .
C32 C -0.2734(3) 0.05774(19) 0.6848(4) 0.0297(15) Uani 1 1 d G . .
C33 C -0.3245(3) 0.0193(2) 0.5801(3) 0.0378(17) Uani 1 1 d G . .
H33 H -0.3344 0.0423 0.4899 0.045 Uiso 1 1 calc R . .
C34 C -0.3611(3) -0.0527(2) 0.6072(4) 0.0416(18) Uani 1 1 d G . .
H34 H -0.3959 -0.079 0.5356 0.05 Uiso 1 1 calc R . .
C35 C -0.3466(3) -0.08639(19) 0.7392(5) 0.0359(16) Uani 1 1 d G . .
C36 C -0.2955(3) -0.0480(2) 0.8440(3) 0.0421(18) Uani 1 1 d G . .
H36 H -0.2857 -0.071 0.9341 0.05 Uiso 1 1 calc R . .
C37 C -0.2590(3) 0.0241(2) 0.8168(4) 0.0356(17) Uani 1 1 d G . .
H37 H -0.2241 0.0504 0.8884 0.043 Uiso 1 1 calc R . .
C38 C -0.3886(5) -0.1632(5) 0.7693(9) 0.056(2) Uani 1 1 d . . .
H38A H -0.4531 -0.161 0.744 0.084 Uiso 1 1 calc R . .
H38B H -0.3792 -0.1751 0.8697 0.084 Uiso 1 1 calc R . .
H38C H -0.3607 -0.2035 0.7138 0.084 Uiso 1 1 calc R . .
C39 C -0.3285(4) 0.4291(4) 0.6379(7) 0.0318(15) Uani 1 1 d . . .
H39A H -0.2913 0.4727 0.6068 0.038 Uiso 1 1 calc R . .
H39B H -0.3762 0.4509 0.6947 0.038 Uiso 1 1 calc R . .
C40 C -0.3714(4) 0.3896(4) 0.5106(7) 0.0372(17) Uani 1 1 d . . .
H40A H -0.4022 0.4286 0.4491 0.045 Uiso 1 1 calc R . .
H40B H -0.3241 0.3649 0.4567 0.045 Uiso 1 1 calc R . .
C41 C -0.4162(5) 0.2539(4) 0.5127(7) 0.0343(16) Uani 1 1 d . . .
H41A H -0.3633 0.2517 0.4541 0.041 Uiso 1 1 calc R . .
H41B H -0.4683 0.2322 0.4571 0.041 Uiso 1 1 calc R . .
C42 C -0.3981(4) 0.2059(4) 0.6446(7) 0.0282(15) Uani 1 1 d . . .
H42A H -0.4413 0.2214 0.7147 0.034 Uiso 1 1 calc R . .
H42B H -0.4099 0.1509 0.6209 0.034 Uiso 1 1 calc R . .
C43 C -0.2929(4) 0.2504(3) 0.8501(6) 0.0229(13) Uani 1 1 d . . .
H43 H -0.2276 0.248 0.8796 0.028 Uiso 1 1 calc R . .
C44 C -0.3198(4) 0.3345(3) 0.8379(6) 0.0245(14) Uani 1 1 d . . .
H44 H -0.3849 0.3346 0.8062 0.029 Uiso 1 1 calc R . .
C45 C -0.3139(5) 0.3761(4) 0.9798(7) 0.0347(16) Uani 1 1 d . . .
H45A H -0.2505 0.3777 1.0164 0.042 Uiso 1 1 calc R . .
H45B H -0.3352 0.43 0.9671 0.042 Uiso 1 1 calc R . .
C46 C -0.3704(5) 0.3352(4) 1.0853(7) 0.0405(18) Uani 1 1 d . . .
H46A H -0.4345 0.3365 1.0521 0.049 Uiso 1 1 calc R . .
H46B H -0.3643 0.3619 1.1773 0.049 Uiso 1 1 calc R . .
C47 C -0.3393(5) 0.2519(4) 1.1018(7) 0.0450(19) Uani 1 1 d . . .
H47A H -0.2762 0.2511 1.1401 0.054 Uiso 1 1 calc R . .
H47B H -0.3766 0.2252 1.1698 0.054 Uiso 1 1 calc R . .
C48 C -0.3458(5) 0.2091(4) 0.9636(7) 0.0392(17) Uani 1 1 d . . .
H48A H -0.4097 0.2049 0.9304 0.047 Uiso 1 1 calc R . .
H48B H -0.322 0.1561 0.9777 0.047 Uiso 1 1 calc R . .
O11 O 0.4431(4) 0.3713(4) 0.7591(8) 0.0702(18) Uani 1 1 d D . .
H11A H 0.409(5) 0.334(4) 0.786(9) 0.08(3) Uiso 1 1 d D . .
H11B H 0.473(5) 0.362(5) 0.685(5) 0.05(2) Uiso 1 1 d 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 0 '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 0.006 '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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -8 -2
2 2 -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 119.3(3) . . ?
O2 S1 N1 106.5(3) . . ?
O1 S1 N1 107.6(3) . . ?
O2 S1 C1 107.1(2) . . ?
O1 S1 C1 105.6(2) . . ?
N1 S1 C1 110.6(2) . . ?
O4 S2 O3 116.8(3) . . ?
O4 S2 N2 113.3(3) . . ?
O3 S2 N2 106.6(2) . . ?
O4 S2 C8 106.5(2) . . ?
O3 S2 C8 110.2(2) . . ?
N2 S2 C8 102.6(2) . . ?
O6 S3 O5 117.4(3) . . ?
O6 S3 N3 107.1(3) . . ?
O5 S3 N3 112.2(3) . . ?
O6 S3 C25 109.8(3) . . ?
O5 S3 C25 106.4(2) . . ?
N3 S3 C25 103.0(2) . . ?
O8 S4 O7 119.1(3) . . ?
O8 S4 N4 107.8(3) . . ?
O7 S4 N4 107.1(3) . . ?
O8 S4 C32 108.7(3) . . ?
O7 S4 C32 106.3(3) . . ?
N4 S4 C32 107.3(2) . . ?
C15 N1 C20 120.3(5) . . ?
C15 N1 S1 116.9(4) . . ?
C20 N1 S1 118.8(4) . . ?
C18 N2 C19 116.2(4) . . ?
C18 N2 S2 114.5(4) . . ?
C19 N2 S2 118.3(4) . . ?
C39 N3 C44 115.5(5) . . ?
C39 N3 S3 114.5(4) . . ?
C44 N3 S3 118.3(4) . . ?
C43 N4 C42 119.1(5) . . ?
C43 N4 S4 122.2(4) . . ?
C42 N4 S4 115.3(4) . . ?
C17 O9 C16 117.1(5) . . ?
C40 O10 C41 117.9(5) . . ?
C2 C1 C6 120 . . ?
C2 C1 S1 120.4(2) . . ?
C6 C1 S1 119.3(2) . . ?
C3 C2 C1 120 . . ?
C3 C2 H2 120 . . ?
C1 C2 H2 120 . . ?
C2 C3 C4 120 . . ?
C2 C3 H3 120 . . ?
C4 C3 H3 120 . . ?
C5 C4 C3 120 . . ?
C5 C4 C7 119.9(4) . . ?
C3 C4 C7 120.1(4) . . ?
C4 C5 C6 120 . . ?
C4 C5 H5 120 . . ?
C6 C5 H5 120 . . ?
C5 C6 C1 120 . . ?
C5 C6 H6 120 . . ?
C1 C6 H6 120 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 120 . . ?
C9 C8 S2 120.0(2) . . ?
C13 C8 S2 119.9(2) . . ?
C8 C9 C10 120 . . ?
C8 C9 H9 120 . . ?
C10 C9 H9 120 . . ?
C11 C10 C9 120 . . ?
C11 C10 H10 120 . . ?
C9 C10 H10 120 . . ?
C12 C11 C10 120 . . ?
C12 C11 C14 120.2(4) . . ?
C10 C11 C14 119.8(4) . . ?
C11 C12 C13 120 . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C12 C13 C8 120 . . ?
C12 C13 H13 120 . . ?
C8 C13 H13 120 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 112.2(5) . . ?
N1 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
O9 C16 C15 110.4(5) . . ?
O9 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
O9 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
O9 C17 C18 109.6(5) . . ?
O9 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
O9 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N2 C18 C17 110.4(5) . . ?
N2 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
N2 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N2 C19 C20 112.3(4) . . ?
N2 C19 C24 113.9(5) . . ?
C20 C19 C24 112.7(5) . . ?
N2 C19 H19 105.7 . . ?
C20 C19 H19 105.7 . . ?
C24 C19 H19 105.7 . . ?
N1 C20 C21 112.4(5) . . ?
N1 C20 C19 111.0(5) . . ?
C21 C20 C19 110.7(5) . . ?
N1 C20 H20 107.5 . . ?
C21 C20 H20 107.5 . . ?
C19 C20 H20 107.5 . . ?
C22 C21 C20 112.4(5) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 110.8(6) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 110.2(6) . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C19 112.1(5) . . ?
C23 C24 H24A 109.2 . . ?
C19 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C19 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C30 120 . . ?
C26 C25 S3 121.3(3) . . ?
C30 C25 S3 118.6(3) . . ?
C27 C26 C25 120 . . ?
C27 C26 H26 120 . . ?
C25 C26 H26 120 . . ?
C28 C27 C26 120 . . ?
C28 C27 H27 120 . . ?
C26 C27 H27 120 . . ?
C29 C28 C27 120 . . ?
C29 C28 C31 120.6(6) . . ?
C27 C28 C31 119.4(6) . . ?
C30 C29 C28 120 . . ?
C30 C29 H29 120 . . ?
C28 C29 H29 120 . . ?
C29 C30 C25 120 . . ?
C29 C30 H30 120 . . ?
C25 C30 H30 120 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 120 . . ?
C33 C32 S4 119.5(2) . . ?
C37 C32 S4 120.4(2) . . ?
C34 C33 C32 120 . . ?
C34 C33 H33 120 . . ?
C32 C33 H33 120 . . ?
C33 C34 C35 120 . . ?
C33 C34 H34 120 . . ?
C35 C34 H34 120 . . ?
C36 C35 C34 120 . . ?
C36 C35 C38 120.2(4) . . ?
C34 C35 C38 119.8(4) . . ?
C37 C36 C35 120 . . ?
C37 C36 H36 120 . . ?
C35 C36 H36 120 . . ?
C36 C37 C32 120 . . ?
C36 C37 H37 120 . . ?
C32 C37 H37 120 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 C40 112.9(5) . . ?
N3 C39 H39A 109 . . ?
C40 C39 H39A 109 . . ?
N3 C39 H39B 109 . . ?
C40 C39 H39B 109 . . ?
H39A C39 H39B 107.8 . . ?
O10 C40 C39 111.9(5) . . ?
O10 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
O10 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
O10 C41 C42 110.9(5) . . ?
O10 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
O10 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
N4 C42 C41 115.5(5) . . ?
N4 C42 H42A 108.4 . . ?
C41 C42 H42A 108.4 . . ?
N4 C42 H42B 108.4 . . ?
C41 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
N4 C43 C44 109.8(5) . . ?
N4 C43 C48 111.7(5) . . ?
C44 C43 C48 110.8(5) . . ?
N4 C43 H43 108.1 . . ?
C44 C43 H43 108.1 . . ?
C48 C43 H43 108.1 . . ?
N3 C44 C43 113.2(5) . . ?
N3 C44 C45 112.8(5) . . ?
C43 C44 C45 112.5(5) . . ?
N3 C44 H44 105.9 . . ?
C43 C44 H44 105.9 . . ?
C45 C44 H44 105.9 . . ?
C46 C45 C44 110.9(5) . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108 . . ?
C45 C46 C47 109.4(6) . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C47 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C48 C47 C46 111.7(6) . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C43 111.8(6) . . ?
C47 C48 H48A 109.3 . . ?
C43 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C43 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
H11A O11 H11B 116(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 1.426(4) . ?
S1 O1 1.432(5) . ?
S1 N1 1.618(5) . ?
S1 C1 1.767(3) . ?
S2 O4 1.432(4) . ?
S2 O3 1.434(5) . ?
S2 N2 1.633(5) . ?
S2 C8 1.759(3) . ?
S3 O6 1.430(5) . ?
S3 O5 1.443(5) . ?
S3 N3 1.633(5) . ?
S3 C25 1.749(3) . ?
S4 O8 1.424(5) . ?
S4 O7 1.432(5) . ?
S4 N4 1.619(5) . ?
S4 C32 1.764(3) . ?
N1 C15 1.474(8) . ?
N1 C20 1.478(8) . ?
N2 C18 1.479(7) . ?
N2 C19 1.489(7) . ?
N3 C39 1.465(8) . ?
N3 C44 1.501(7) . ?
N4 C43 1.487(7) . ?
N4 C42 1.480(8) . ?
O9 C17 1.415(7) . ?
O9 C16 1.430(8) . ?
O10 C40 1.416(7) . ?
O10 C41 1.431(8) . ?
C1 C2 1.39 . ?
C1 C6 1.39 . ?
C2 C3 1.39 . ?
C2 H2 0.95 . ?
C3 C4 1.39 . ?
C3 H3 0.95 . ?
C4 C5 1.39 . ?
C4 C7 1.507(8) . ?
C5 C6 1.39 . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 C9 1.39 . ?
C8 C13 1.39 . ?
C9 C10 1.39 . ?
C9 H9 0.95 . ?
C10 C11 1.39 . ?
C10 H10 0.95 . ?
C11 C12 1.39 . ?
C11 C14 1.508(7) . ?
C12 C13 1.39 . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.517(9) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.510(9) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.535(9) . ?
C19 C24 1.529(8) . ?
C19 H19 1 . ?
C20 C21 1.525(9) . ?
C20 H20 1 . ?
C21 C22 1.514(9) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.502(10) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.509(9) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.39 . ?
C25 C30 1.39 . ?
C26 C27 1.39 . ?
C26 H26 0.95 . ?
C27 C28 1.39 . ?
C27 H27 0.95 . ?
C28 C29 1.39 . ?
C28 C31 1.522(8) . ?
C29 C30 1.39 . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.39 . ?
C32 C37 1.39 . ?
C33 C34 1.39 . ?
C33 H33 0.95 . ?
C34 C35 1.39 . ?
C34 H34 0.95 . ?
C35 C36 1.39 . ?
C35 C38 1.502(8) . ?
C36 C37 1.39 . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 C40 1.504(9) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.517(9) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C44 1.511(8) . ?
C43 C48 1.545(8) . ?
C43 H43 1 . ?
C44 C45 1.528(8) . ?
C44 H44 1 . ?
C45 C46 1.519(9) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 C47 1.519(10) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 C48 1.507(10) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
O11 H11A 0.87(2) . ?
O11 H11B 0.87(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11A O1 0.87(2) 2.09(6) 2.845(8) 145(8) .
O11 H11A O3 0.87(2) 2.53(8) 3.086(7) 123(7) .
O11 H11B O10 0.87(2) 2.02(3) 2.869(8) 166(8) 1_655
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 N1 C15 31.6(5) . . . . ?
O1 S1 N1 C15 160.7(4) . . . . ?
C1 S1 N1 C15 -84.5(4) . . . . ?
O2 S1 N1 C20 -170.5(4) . . . . ?
O1 S1 N1 C20 -41.4(5) . . . . ?
C1 S1 N1 C20 73.4(5) . . . . ?
O4 S2 N2 C18 56.2(5) . . . . ?
O3 S2 N2 C18 -174.0(4) . . . . ?
C8 S2 N2 C18 -58.2(4) . . . . ?
O4 S2 N2 C19 -86.6(4) . . . . ?
O3 S2 N2 C19 43.2(5) . . . . ?
C8 S2 N2 C19 159.0(4) . . . . ?
O6 S3 N3 C39 178.6(4) . . . . ?
O5 S3 N3 C39 48.4(5) . . . . ?
C25 S3 N3 C39 -65.6(5) . . . . ?
O6 S3 N3 C44 37.1(5) . . . . ?
O5 S3 N3 C44 -93.1(5) . . . . ?
C25 S3 N3 C44 152.9(4) . . . . ?
O8 S4 N4 C43 -17.9(5) . . . . ?
O7 S4 N4 C43 -147.2(4) . . . . ?
C32 S4 N4 C43 99.0(4) . . . . ?
O8 S4 N4 C42 -176.9(4) . . . . ?
O7 S4 N4 C42 53.9(5) . . . . ?
C32 S4 N4 C42 -59.9(5) . . . . ?
O2 S1 C1 C2 143.1(3) . . . . ?
O1 S1 C1 C2 14.9(3) . . . . ?
N1 S1 C1 C2 -101.2(3) . . . . ?
O2 S1 C1 C6 -30.4(3) . . . . ?
O1 S1 C1 C6 -158.6(3) . . . . ?
N1 S1 C1 C6 85.3(3) . . . . ?
C6 C1 C2 C3 0 . . . . ?
S1 C1 C2 C3 -173.5(3) . . . . ?
C1 C2 C3 C4 0 . . . . ?
C2 C3 C4 C5 0 . . . . ?
C2 C3 C4 C7 178.3(5) . . . . ?
C3 C4 C5 C6 0 . . . . ?
C7 C4 C5 C6 -178.3(5) . . . . ?
C4 C5 C6 C1 0 . . . . ?
C2 C1 C6 C5 0 . . . . ?
S1 C1 C6 C5 173.5(3) . . . . ?
O4 S2 C8 C9 -178.3(3) . . . . ?
O3 S2 C8 C9 54.2(3) . . . . ?
N2 S2 C8 C9 -59.0(3) . . . . ?
O4 S2 C8 C13 5.0(3) . . . . ?
O3 S2 C8 C13 -122.5(3) . . . . ?
N2 S2 C8 C13 124.3(3) . . . . ?
C13 C8 C9 C10 0 . . . . ?
S2 C8 C9 C10 -176.7(3) . . . . ?
C8 C9 C10 C11 0 . . . . ?
C9 C10 C11 C12 0 . . . . ?
C9 C10 C11 C14 177.1(5) . . . . ?
C10 C11 C12 C13 0 . . . . ?
C14 C11 C12 C13 -177.1(5) . . . . ?
C11 C12 C13 C8 0 . . . . ?
C9 C8 C13 C12 0 . . . . ?
S2 C8 C13 C12 176.7(3) . . . . ?
C20 N1 C15 C16 112.5(6) . . . . ?
S1 N1 C15 C16 -89.9(5) . . . . ?
C17 O9 C16 C15 112.7(6) . . . . ?
N1 C15 C16 O9 -68.9(7) . . . . ?
C16 O9 C17 C18 -130.6(6) . . . . ?
C19 N2 C18 C17 -85.6(6) . . . . ?
S2 N2 C18 C17 130.8(4) . . . . ?
O9 C17 C18 N2 70.5(6) . . . . ?
C18 N2 C19 C20 130.1(5) . . . . ?
S2 N2 C19 C20 -87.8(5) . . . . ?
C18 N2 C19 C24 -100.2(6) . . . . ?
S2 N2 C19 C24 41.9(6) . . . . ?
C15 N1 C20 C21 52.9(7) . . . . ?
S1 N1 C20 C21 -104.2(6) . . . . ?
C15 N1 C20 C19 -71.8(6) . . . . ?
S1 N1 C20 C19 131.1(4) . . . . ?
N2 C19 C20 N1 -54.9(6) . . . . ?
C24 C19 C20 N1 174.8(5) . . . . ?
N2 C19 C20 C21 179.5(5) . . . . ?
C24 C19 C20 C21 49.2(7) . . . . ?
N1 C20 C21 C22 -177.1(6) . . . . ?
C19 C20 C21 C22 -52.3(8) . . . . ?
C20 C21 C22 C23 58.0(9) . . . . ?
C21 C22 C23 C24 -59.0(8) . . . . ?
C22 C23 C24 C19 56.4(8) . . . . ?
N2 C19 C24 C23 178.4(5) . . . . ?
C20 C19 C24 C23 -52.1(7) . . . . ?
O6 S3 C25 C26 67.6(3) . . . . ?
O5 S3 C25 C26 -164.4(3) . . . . ?
N3 S3 C25 C26 -46.2(3) . . . . ?
O6 S3 C25 C30 -109.3(3) . . . . ?
O5 S3 C25 C30 18.8(4) . . . . ?
N3 S3 C25 C30 136.9(3) . . . . ?
C30 C25 C26 C27 0 . . . . ?
S3 C25 C26 C27 -176.8(4) . . . . ?
C25 C26 C27 C28 0 . . . . ?
C26 C27 C28 C29 0 . . . . ?
C26 C27 C28 C31 -178.7(6) . . . . ?
C27 C28 C29 C30 0 . . . . ?
C31 C28 C29 C30 178.7(6) . . . . ?
C28 C29 C30 C25 0 . . . . ?
C26 C25 C30 C29 0 . . . . ?
S3 C25 C30 C29 176.9(3) . . . . ?
O8 S4 C32 C33 -149.8(3) . . . . ?
O7 S4 C32 C33 -20.5(3) . . . . ?
N4 S4 C32 C33 93.9(3) . . . . ?
O8 S4 C32 C37 34.4(4) . . . . ?
O7 S4 C32 C37 163.7(3) . . . . ?
N4 S4 C32 C37 -81.9(3) . . . . ?
C37 C32 C33 C34 0 . . . . ?
S4 C32 C33 C34 -175.8(3) . . . . ?
C32 C33 C34 C35 0 . . . . ?
C33 C34 C35 C36 0 . . . . ?
C33 C34 C35 C38 178.2(5) . . . . ?
C34 C35 C36 C37 0 . . . . ?
C38 C35 C36 C37 -178.2(5) . . . . ?
C35 C36 C37 C32 0 . . . . ?
C33 C32 C37 C36 0 . . . . ?
S4 C32 C37 C36 175.8(3) . . . . ?
C44 N3 C39 C40 -88.8(6) . . . . ?
S3 N3 C39 C40 128.6(5) . . . . ?
C41 O10 C40 C39 -116.7(6) . . . . ?
N3 C39 C40 O10 65.9(7) . . . . ?
C40 O10 C41 C42 113.5(6) . . . . ?
C43 N4 C42 C41 111.9(6) . . . . ?
S4 N4 C42 C41 -88.5(6) . . . . ?
O10 C41 C42 N4 -80.5(7) . . . . ?
C42 N4 C43 C44 -63.8(6) . . . . ?
S4 N4 C43 C44 138.0(4) . . . . ?
C42 N4 C43 C48 59.5(7) . . . . ?
S4 N4 C43 C48 -98.7(5) . . . . ?
C39 N3 C44 C43 137.1(5) . . . . ?
S3 N3 C44 C43 -81.8(6) . . . . ?
C39 N3 C44 C45 -93.8(6) . . . . ?
S3 N3 C44 C45 47.2(6) . . . . ?
N4 C43 C44 N3 -54.6(6) . . . . ?
C48 C43 C44 N3 -178.5(5) . . . . ?
N4 C43 C44 C45 176.1(5) . . . . ?
C48 C43 C44 C45 52.3(7) . . . . ?
N3 C44 C45 C46 174.4(5) . . . . ?
C43 C44 C45 C46 -56.1(7) . . . . ?
C44 C45 C46 C47 57.7(8) . . . . ?
C45 C46 C47 C48 -58.4(8) . . . . ?
C46 C47 C48 C43 55.9(8) . . . . ?
N4 C43 C48 C47 -174.9(5) . . . . ?
C44 C43 C48 C47 -52.2(7) . . . . ?
