data_publication_text
_publ_requested_journal          Chem.-Eur.J.
_publ_contact_author_name        'Visnhu Ji Ram'
_publ_contact_author_address     
;Department of Chemistry
University of Lucknow
Lucknow 226 007
INDIA
;
_publ_contact_author_email       vjiram@yahoo.com
loop_
_publ_author_name
_publ_author_address
'Visnhu Ji Ram'
;Department of Chemistry
University of Lucknow
Lucknow 226 007
INDIA
;
'Sandeep Kumar'
;Department of Chemistry
University of Lucknow
Lucknow 226 007
INDIA
;
'Abhinav Kumar'
;Department of Chemistry
University of Lucknow
Lucknow 226 007
INDIA
;
'Vishnu K. Tandon'
;Department of Chemistry
University of Lucknow
Lucknow 226 007
INDIA
;
'Ramendra Pratap'
;Department of Chemistry
University of Delhi
New Delhi
INDIA
;
'Brijesh Kumar'
;Division of SAIF, 
CDRI, 
Lucknow 226001, 
INDIA
;

 
data_rpvjs-08
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C42 H38 N4 O3 S3'
_chemical_formula_weight          742.94
 
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'
 
_symmetry_cell_setting            'monoclinic'
_symmetry_space_group_name_H-M    'P 1 21/c 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    19.5001(9)
_cell_length_b                    8.4923(3)
_cell_length_c                    22.8927(8)
_cell_angle_alpha                 90.00
_cell_angle_beta                  92.088(3)
_cell_angle_gamma                 90.00
_cell_volume                      3788.5(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     298(2)
_cell_measurement_reflns_used   8747
_cell_measurement_theta_min     2.9814
_cell_measurement_theta_max     29.1495
 
_exptl_crystal_description        needle
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.29
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.18
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.303
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1560
_exptl_absorpt_coefficient_mu     0.241
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.9335
_exptl_absorpt_correction_T_max   0.9580
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       298(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Xcalibur, Sapphire3'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  15.9853
_diffrn_standards_number          39416
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             37984
_diffrn_reflns_av_R_equivalents   0.0258
_diffrn_reflns_av_sigmaI/netI     0.0300
_diffrn_reflns_limit_h_min        -24
_diffrn_reflns_limit_h_max        26
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -31
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          2.99
_diffrn_reflns_theta_max          29.21
_reflns_number_total              9203
_reflns_number_gt                 7037
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0806P)²+3.3224P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          9203
_refine_ls_number_parameters      483
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.1048
_refine_ls_R_factor_gt            0.0797
_refine_ls_wR_factor_ref          0.2065
_refine_ls_wR_factor_gt           0.1919
_refine_ls_goodness_of_fit_ref    1.107
_refine_ls_restrained_S_all       1.109
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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
S3 S 0.3061 0.4213 -0.2103 0.0641(3) Uani 0.948(2) 1 d PD A 1
S3A S 0.2727 0.4306 -0.1574 0.0641(3) Uani 0.052(2) 1 d PD A 2
S2 S 0.51361(6) 0.0255(2) -0.18516(6) 0.0975(4) Uani 1 1 d . . .
S1 S -0.05424(6) 0.3985(2) 0.31170(5) 0.1006(5) Uani 1 1 d . . .
O1 O -0.06780(10) 0.0848(3) 0.03611(10) 0.0550(6) Uani 1 1 d . . .
N3 N 0.21529(12) -0.0657(3) -0.05175(10) 0.0406(5) Uani 1 1 d . . .
O2 O 0.19103(10) -0.2558(3) -0.11896(9) 0.0517(5) Uani 1 1 d . . .
N1 N 0.04198(11) 0.1649(3) 0.04534(11) 0.0409(5) Uani 1 1 d . . .
N2 N -0.04482(12) 0.2947(3) 0.09375(11) 0.0427(6) Uani 1 1 d . . .
N4 N 0.30229(12) -0.2145(3) -0.09320(11) 0.0413(5) Uani 1 1 d . . .
O3 O 0.33835(16) 0.5578(4) -0.18063(15) 0.0905(9) Uani 1 1 d . . .
C12 C 0.09851(14) 0.4160(3) 0.19622(12) 0.0387(6) Uani 1 1 d . . .
C5 C 0.08671(13) 0.2958(3) 0.04023(11) 0.0349(5) Uani 1 1 d . . .
C26 C 0.31806(13) -0.0216(3) 0.01065(11) 0.0357(5) Uani 1 1 d . . .
C6 C 0.09584(13) 0.4046(3) 0.08519(11) 0.0338(5) Uani 1 1 d . . .
C25 C 0.24805(13) -0.0489(3) 0.00464(11) 0.0362(6) Uani 1 1 d . . .
C7 C 0.06275(13) 0.3850(3) 0.14228(11) 0.0332(5) Uani 1 1 d . . .
C27 C 0.36123(13) 0.0014(3) -0.04071(11) 0.0355(5) Uani 1 1 d . . .
C8 C -0.00615(13) 0.3421(3) 0.14471(12) 0.0372(6) Uani 1 1 d . . .
C33 C 0.41808(15) 0.2479(3) 0.00263(12) 0.0437(6) Uani 1 1 d . . .
C31 C 0.40182(14) -0.0979(4) -0.13308(12) 0.0420(6) Uani 1 1 d . . .
H31 H 0.3974 -0.1689 -0.1639 0.050 Uiso 1 1 calc R . .
C40 C 0.23397(13) -0.1822(3) -0.08946(11) 0.0377(6) Uani 1 1 d . . .
C28 C 0.41269(13) 0.1189(3) -0.04152(12) 0.0406(6) Uani 1 1 d . . .
C20 C -0.02519(13) 0.1782(3) 0.05759(12) 0.0396(6) Uani 1 1 d . . .
C21 C 0.34743(15) -0.0201(3) 0.06742(12) 0.0433(6) Uani 1 1 d . . .
H21 H 0.3945 -0.0055 0.0726 0.052 Uiso 1 1 calc R . .
C32 C 0.35519(12) -0.1005(3) -0.08839(11) 0.0364(6) Uani 1 1 d . . .
C18 C 0.21899(14) 0.3450(3) 0.17240(12) 0.0416(6) Uani 1 1 d . . .
H18 H 0.2020 0.2622 0.1496 0.050 Uiso 1 1 calc R . .
C13 C 0.17366(14) 0.4437(3) 0.20024(12) 0.0387(6) Uani 1 1 d . . .
C24 C 0.20824(15) -0.0624(3) 0.05380(13) 0.0446(7) Uani 1 1 d . . .
H24 H 0.1610 -0.0747 0.0491 0.053 Uiso 1 1 calc R . .
C1 C 0.13818(15) 0.5341(3) 0.07499(12) 0.0417(6) Uani 1 1 d . . .
H1 H 0.1433 0.6118 0.1034 0.050 Uiso 1 1 calc R . .
C30 C 0.45431(14) 0.0099(4) -0.13132(13) 0.0476(7) Uani 1 1 d . . .
C4 C 0.12226(15) 0.3103(4) -0.01108(12) 0.0469(7) Uani 1 1 d . . .
H4 H 0.1166 0.2347 -0.0403 0.056 Uiso 1 1 calc R . .
C11 C 0.06286(16) 0.4173(4) 0.24779(13) 0.0524(8) Uani 1 1 d . . .
H11 H 0.0862 0.4409 0.2828 0.063 Uiso 1 1 calc R . .
C9 C -0.04057(15) 0.3444(4) 0.19644(13) 0.0475(7) Uani 1 1 d . . .
H9 H -0.0870 0.3190 0.1963 0.057 Uiso 1 1 calc R . .
C23 C 0.23795(17) -0.0577(4) 0.10856(14) 0.0542(8) Uani 1 1 d . . .
H23 H 0.2109 -0.0664 0.1411 0.065 Uiso 1 1 calc R . .
C14 C 0.20081(16) 0.5664(4) 0.23400(14) 0.0540(8) Uani 1 1 d . . .
H14 H 0.1715 0.6335 0.2533 0.065 Uiso 1 1 calc R . .
C29 C 0.45878(15) 0.1195(4) -0.08651(13) 0.0469(7) Uani 1 1 d . . .
H29 H 0.4933 0.1950 -0.0865 0.056 Uiso 1 1 calc R . .
C34 C 0.47982(17) 0.2819(4) 0.03163(13) 0.0522(8) Uani 1 1 d . . .
H34 H 0.5183 0.2207 0.0248 0.063 Uiso 1 1 calc R . .
C38 C 0.36191(18) 0.3426(4) 0.01337(16) 0.0584(8) Uani 1 1 d . . .
H38 H 0.3199 0.3212 -0.0055 0.070 Uiso 1 1 calc R . .
C3 C 0.16529(18) 0.4346(4) -0.01898(14) 0.0560(8) Uani 1 1 d . . .
H3 H 0.1898 0.4422 -0.0530 0.067 Uiso 1 1 calc R . .
C2 C 0.17234(17) 0.5488(4) 0.02370(14) 0.0526(8) Uani 1 1 d . . .
H2 H 0.2002 0.6358 0.0178 0.063 Uiso 1 1 calc R . .
C22 C 0.30826(17) -0.0398(4) 0.11583(13) 0.0532(8) Uani 1 1 d . . .
H22 H 0.3289 -0.0411 0.1531 0.064 Uiso 1 1 calc R . .
C10 C -0.00662(17) 0.3843(5) 0.24798(14) 0.0549(8) Uani 1 1 d . . .
C16 C 0.31443(18) 0.4912(5) 0.21113(17) 0.0676(10) Uani 1 1 d . . .
H16 H 0.3616 0.5077 0.2145 0.081 Uiso 1 1 calc R . .
C35 C 0.4848(2) 0.4059(4) 0.07067(15) 0.0648(10) Uani 1 1 d . . .
H35 H 0.5265 0.4267 0.0902 0.078 Uiso 1 1 calc R . .
C36 C 0.4289(2) 0.4988(5) 0.08087(17) 0.0717(11) Uani 1 1 d . . .
H36 H 0.4326 0.5817 0.1073 0.086 Uiso 1 1 calc R . .
C17 C 0.28873(16) 0.3682(4) 0.17813(14) 0.0538(8) Uani 1 1 d . . .
H17 H 0.3185 0.3005 0.1596 0.065 Uiso 1 1 calc R . .
C37 C 0.3675(2) 0.4687(5) 0.05186(18) 0.0715(11) Uani 1 1 d . . .
H37 H 0.3297 0.5327 0.0580 0.086 Uiso 1 1 calc R . .
C15 C 0.27076(18) 0.5895(5) 0.23905(17) 0.0672(10) Uani 1 1 d . . .
H15 H 0.2883 0.6723 0.2616 0.081 Uiso 1 1 calc R . .
C41 C 0.2181(3) 0.4676(6) -0.2198(2) 0.1017(17) Uani 1 1 d . . .
H41A H 0.2126 0.5519 -0.2476 0.153 Uiso 1 1 calc R A 1
H41B H 0.2005 0.4996 -0.1831 0.153 Uiso 1 1 calc R A 1
H41C H 0.1936 0.3766 -0.2340 0.153 Uiso 1 1 calc R A 1
C19 C -0.0011(3) 0.3106(7) 0.36368(18) 0.1004(16) Uani 1 1 d . . .
H19A H -0.0227 0.3121 0.4007 0.151 Uiso 1 1 calc R . .
H19B H 0.0415 0.3669 0.3668 0.151 Uiso 1 1 calc R . .
H19C H 0.0074 0.2035 0.3526 0.151 Uiso 1 1 calc R . .
C39 C 0.5105(3) -0.1443(9) -0.2201(3) 0.127(2) Uani 1 1 d . . .
H39A H 0.5427 -0.1430 -0.2509 0.191 Uiso 1 1 calc R . .
H39B H 0.4651 -0.1607 -0.2365 0.191 Uiso 1 1 calc R . .
H39C H 0.5221 -0.2280 -0.1934 0.191 Uiso 1 1 calc R . .
C42 C 0.2953(3) 0.2700(7) -0.1591(3) 0.120(2) Uani 1 1 d . . .
H42A H 0.3393 0.2269 -0.1477 0.180 Uiso 1 1 calc R A 1
H42B H 0.2669 0.1888 -0.1763 0.180 Uiso 1 1 calc R A 1
H42C H 0.2738 0.3117 -0.1254 0.180 Uiso 1 1 calc R A 1
H1A H 0.0489(15) 0.095(4) 0.0246(13) 0.037(8) Uiso 1 1 d . . .
H3A H 0.1756(17) -0.056(4) -0.0528(13) 0.043(9) Uiso 1 1 d . . .
H4A H 0.3077(14) -0.286(3) -0.1165(12) 0.031(7) Uiso 1 1 d . . .
H2A H -0.0856(17) 0.290(4) 0.0987(13) 0.043(8) Uiso 1 1 d . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
S3 O3 1.473(3) . ?
S3 C42 1.757(5) . ?
S3 C41 1.765(5) . ?
S3A C42 1.434(6) . ?
S3A O3 1.772(3) . ?
S3A C41 1.779(4) . ?
S2 C39 1.649(7) . ?
S2 C30 1.726(3) . ?
S1 C19 1.719(5) . ?
S1 C10 1.762(3) . ?
O1 C20 1.238(3) . ?
N3 C40 1.371(4) . ?
N3 C25 1.426(3) . ?
N3 H3A 0.78(3) . ?
O2 C40 1.227(3) . ?
N1 C20 1.354(3) . ?
N1 C5 1.420(3) . ?
N1 H1A 0.78(3) . ?
N2 C20 1.354(3) . ?
N2 C8 1.424(3) . ?
N2 H2A 0.81(3) . ?
N4 C40 1.366(3) . ?
N4 C32 1.416(3) . ?
N4 H4A 0.82(3) . ?
C12 C11 1.392(4) . ?
C12 C7 1.421(4) . ?
C12 C13 1.484(4) . ?
C5 C6 1.390(3) . ?
C5 C4 1.391(4) . ?
C26 C25 1.387(4) . ?
C26 C21 1.401(4) . ?
C26 C27 1.484(4) . ?
C6 C1 1.400(4) . ?
C6 C7 1.488(4) . ?
C25 C24 1.395(4) . ?
C7 C8 1.395(3) . ?
C27 C32 1.395(4) . ?
C27 C28 1.416(4) . ?
C8 C9 1.382(4) . ?
C33 C34 1.384(4) . ?
C33 C38 1.388(5) . ?
C33 C28 1.492(4) . ?
C31 C30 1.373(4) . ?
C31 C32 1.394(4) . ?
C31 H31 0.9300 . ?
C28 C29 1.391(4) . ?
C21 C22 1.379(4) . ?
C21 H21 0.9300 . ?
C18 C17 1.376(4) . ?
C18 C13 1.390(4) . ?
C18 H18 0.9300 . ?
C13 C14 1.390(4) . ?
C24 C23 1.362(4) . ?
C24 H24 0.9300 . ?
C1 C2 1.377(4) . ?
C1 H1 0.9300 . ?
C30 C29 1.385(4) . ?
C4 C3 1.364(4) . ?
C4 H4 0.9300 . ?
C11 C10 1.384(4) . ?
C11 H11 0.9300 . ?
C9 C10 1.374(4) . ?
C9 H9 0.9300 . ?
C23 C22 1.383(5) . ?
C23 H23 0.9300 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9300 . ?
C29 H29 0.9300 . ?
C34 C35 1.383(5) . ?
C34 H34 0.9300 . ?
C38 C37 1.389(5) . ?
C38 H38 0.9300 . ?
C3 C2 1.380(5) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C22 H22 0.9300 . ?
C16 C15 1.367(5) . ?
C16 C17 1.373(5) . ?
C16 H16 0.9300 . ?
C35 C36 1.373(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.372(6) . ?
C36 H36 0.9300 . ?
C17 H17 0.9300 . ?
C37 H37 0.9300 . ?
C15 H15 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
 
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
O3 S3 C42 109.1(3) . . ?
O3 S3 C41 106.1(2) . . ?
C42 S3 C41 96.1(3) . . ?
C42 S3A O3 110.2(3) . . ?
C42 S3A C41 108.7(3) . . ?
O3 S3A C41 93.9(2) . . ?
C39 S2 C30 105.4(2) . . ?
C19 S1 C10 102.8(2) . . ?
C40 N3 C25 121.4(2) . . ?
C40 N3 H3A 110(2) . . ?
C25 N3 H3A 116(2) . . ?
C20 N1 C5 123.6(2) . . ?
C20 N1 H1A 112(2) . . ?
C5 N1 H1A 115(2) . . ?
C20 N2 C8 123.6(2) . . ?
C20 N2 H2A 111(2) . . ?
C8 N2 H2A 113(2) . . ?
C40 N4 C32 124.6(2) . . ?
C40 N4 H4A 109.8(19) . . ?
C32 N4 H4A 116.6(19) . . ?
S3 O3 S3A 50.03(10) . . ?
C11 C12 C7 119.6(2) . . ?
C11 C12 C13 118.0(2) . . ?
C7 C12 C13 122.4(2) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 N1 121.5(2) . . ?
C4 C5 N1 117.8(2) . . ?
C25 C26 C21 117.5(2) . . ?
C25 C26 C27 121.9(2) . . ?
C21 C26 C27 120.6(2) . . ?
C5 C6 C1 117.3(2) . . ?
C5 C6 C7 121.9(2) . . ?
C1 C6 C7 120.8(2) . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 N3 120.9(2) . . ?
C24 C25 N3 118.5(2) . . ?
C8 C7 C12 117.2(2) . . ?
C8 C7 C6 120.9(2) . . ?
C12 C7 C6 121.9(2) . . ?
C32 C27 C28 117.8(2) . . ?
C32 C27 C26 120.3(2) . . ?
C28 C27 C26 121.7(2) . . ?
C9 C8 C7 121.9(2) . . ?
C9 C8 N2 116.5(2) . . ?
C7 C8 N2 121.5(2) . . ?
C34 C33 C38 118.2(3) . . ?
C34 C33 C28 121.1(3) . . ?
C38 C33 C28 120.6(3) . . ?
C30 C31 C32 119.7(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
O2 C40 N4 120.7(3) . . ?
O2 C40 N3 121.5(2) . . ?
N4 C40 N3 117.8(2) . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 C33 117.9(2) . . ?
C27 C28 C33 122.8(2) . . ?
O1 C20 N1 120.3(2) . . ?
O1 C20 N2 120.7(2) . . ?
N1 C20 N2 119.0(2) . . ?
C22 C21 C26 121.7(3) . . ?
C22 C21 H21 119.2 . . ?
C26 C21 H21 119.2 . . ?
C31 C32 C27 121.7(2) . . ?
C31 C32 N4 116.5(2) . . ?
C27 C32 N4 121.7(2) . . ?
C17 C18 C13 120.9(3) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C18 C13 C14 118.1(3) . . ?
C18 C13 C12 121.3(2) . . ?
C14 C13 C12 120.6(3) . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C2 C1 C6 121.3(3) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 S2 123.3(2) . . ?
C29 C30 S2 116.9(2) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C30 C29 C28 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C33 C38 C37 121.0(3) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C9 C10 C11 119.2(3) . . ?
C9 C10 S1 118.4(2) . . ?
C11 C10 S1 122.3(2) . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C36 C37 C38 119.8(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
S3 C41 S3A 46.47(11) . . ?
S3 C41 H41A 109.5 . . ?
S3A C41 H41A 135.5 . . ?
S3 C41 H41B 109.5 . . ?
S3A C41 H41B 64.5 . . ?
H41A C41 H41B 109.5 . . ?
S3 C41 H41C 109.5 . . ?
S3A C41 H41C 114.0 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S2 C39 H39A 109.5 . . ?
S2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
S2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S3A C42 S3 50.77(16) . . ?
S3A C42 H42A 128.9 . . ?
S3 C42 H42A 109.5 . . ?
S3A C42 H42B 121.5 . . ?
S3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S3A C42 H42C 58.9 . . ?
S3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
 
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
C42 S3 O3 S3A -41.6(2) . . . . ?
C41 S3 O3 S3A 60.9(2) . . . . ?
C42 S3A O3 S3 55.0(3) . . . . ?
C41 S3A O3 S3 -56.64(17) . . . . ?
C20 N1 C5 C6 55.9(4) . . . . ?
C20 N1 C5 C4 -125.2(3) . . . . ?
C4 C5 C6 C1 4.4(4) . . . . ?
N1 C5 C6 C1 -176.7(2) . . . . ?
C4 C5 C6 C7 -175.1(3) . . . . ?
N1 C5 C6 C7 3.8(4) . . . . ?
C21 C26 C25 C24 4.7(4) . . . . ?
C27 C26 C25 C24 -176.8(3) . . . . ?
C21 C26 C25 N3 -174.6(2) . . . . ?
C27 C26 C25 N3 3.9(4) . . . . ?
C40 N3 C25 C26 59.9(4) . . . . ?
C40 N3 C25 C24 -119.4(3) . . . . ?
C11 C12 C7 C8 -6.0(4) . . . . ?
C13 C12 C7 C8 172.5(2) . . . . ?
C11 C12 C7 C6 171.1(3) . . . . ?
C13 C12 C7 C6 -10.4(4) . . . . ?
C5 C6 C7 C8 -45.3(4) . . . . ?
C1 C6 C7 C8 135.3(3) . . . . ?
C5 C6 C7 C12 137.7(3) . . . . ?
C1 C6 C7 C12 -41.7(4) . . . . ?
C25 C26 C27 C32 -46.7(4) . . . . ?
C21 C26 C27 C32 131.7(3) . . . . ?
C25 C26 C27 C28 137.7(3) . . . . ?
C21 C26 C27 C28 -43.8(4) . . . . ?
C12 C7 C8 C9 6.3(4) . . . . ?
C6 C7 C8 C9 -170.8(3) . . . . ?
C12 C7 C8 N2 -174.2(2) . . . . ?
C6 C7 C8 N2 8.7(4) . . . . ?
C20 N2 C8 C9 -126.6(3) . . . . ?
C20 N2 C8 C7 54.0(4) . . . . ?
C32 N4 C40 O2 145.2(3) . . . . ?
C32 N4 C40 N3 -34.9(4) . . . . ?
C25 N3 C40 O2 139.1(3) . . . . ?
C25 N3 C40 N4 -40.7(4) . . . . ?
C32 C27 C28 C29 -5.8(4) . . . . ?
C26 C27 C28 C29 169.8(3) . . . . ?
C32 C27 C28 C33 171.4(3) . . . . ?
C26 C27 C28 C33 -12.9(4) . . . . ?
C34 C33 C28 C29 -52.4(4) . . . . ?
C38 C33 C28 C29 124.1(3) . . . . ?
C34 C33 C28 C27 130.3(3) . . . . ?
C38 C33 C28 C27 -53.2(4) . . . . ?
C5 N1 C20 O1 145.9(3) . . . . ?
C5 N1 C20 N2 -34.4(4) . . . . ?
C8 N2 C20 O1 140.4(3) . . . . ?
C8 N2 C20 N1 -39.4(4) . . . . ?
C25 C26 C21 C22 -2.1(4) . . . . ?
C27 C26 C21 C22 179.4(3) . . . . ?
C30 C31 C32 C27 -1.6(4) . . . . ?
C30 C31 C32 N4 179.8(3) . . . . ?
C28 C27 C32 C31 5.9(4) . . . . ?
C26 C27 C32 C31 -169.8(2) . . . . ?
C28 C27 C32 N4 -175.6(2) . . . . ?
C26 C27 C32 N4 8.7(4) . . . . ?
C40 N4 C32 C31 -128.0(3) . . . . ?
C40 N4 C32 C27 53.5(4) . . . . ?
C17 C18 C13 C14 0.0(4) . . . . ?
C17 C18 C13 C12 -177.6(3) . . . . ?
C11 C12 C13 C18 131.1(3) . . . . ?
C7 C12 C13 C18 -47.4(4) . . . . ?
C11 C12 C13 C14 -46.4(4) . . . . ?
C7 C12 C13 C14 135.0(3) . . . . ?
C26 C25 C24 C23 -3.7(4) . . . . ?
N3 C25 C24 C23 175.6(3) . . . . ?
C5 C6 C1 C2 -3.4(4) . . . . ?
C7 C6 C1 C2 176.1(3) . . . . ?
C32 C31 C30 C29 -2.7(4) . . . . ?
C32 C31 C30 S2 -178.6(2) . . . . ?
C39 S2 C30 C31 -20.0(4) . . . . ?
C39 S2 C30 C29 164.0(3) . . . . ?
C6 C5 C4 C3 -2.0(4) . . . . ?
N1 C5 C4 C3 179.1(3) . . . . ?
C7 C12 C11 C10 2.0(5) . . . . ?
C13 C12 C11 C10 -176.6(3) . . . . ?
C7 C8 C9 C10 -2.4(5) . . . . ?
N2 C8 C9 C10 178.1(3) . . . . ?
C25 C24 C23 C22 -0.2(5) . . . . ?
C18 C13 C14 C15 0.6(5) . . . . ?
C12 C13 C14 C15 178.2(3) . . . . ?
C31 C30 C29 C28 2.7(5) . . . . ?
S2 C30 C29 C28 178.9(2) . . . . ?
C27 C28 C29 C30 1.7(4) . . . . ?
C33 C28 C29 C30 -175.7(3) . . . . ?
C38 C33 C34 C35 0.7(4) . . . . ?
C28 C33 C34 C35 177.3(3) . . . . ?
C34 C33 C38 C37 0.5(5) . . . . ?
C28 C33 C38 C37 -176.2(3) . . . . ?
C5 C4 C3 C2 -1.6(5) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
C4 C3 C2 C1 2.6(5) . . . . ?
C26 C21 C22 C23 -1.6(5) . . . . ?
C24 C23 C22 C21 2.8(5) . . . . ?
C8 C9 C10 C11 -1.9(5) . . . . ?
C8 C9 C10 S1 175.7(3) . . . . ?
C12 C11 C10 C9 2.1(5) . . . . ?
C12 C11 C10 S1 -175.5(3) . . . . ?
C19 S1 C10 C9 138.4(3) . . . . ?
C19 S1 C10 C11 -44.0(4) . . . . ?
C33 C34 C35 C36 -0.7(5) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C13 C18 C17 C16 -0.8(5) . . . . ?
C35 C36 C37 C38 1.4(6) . . . . ?
C33 C38 C37 C36 -1.5(6) . . . . ?
C17 C16 C15 C14 -0.4(6) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
O3 S3 C41 S3A -66.94(19) . . . . ?
C42 S3 C41 S3A 45.0(2) . . . . ?
C42 S3A C41 S3 -65.5(3) . . . . ?
O3 S3A C41 S3 47.44(12) . . . . ?
O3 S3A C42 S3 -42.78(18) . . . . ?
C41 S3A C42 S3 58.8(2) . . . . ?
O3 S3 C42 S3A 54.2(2) . . . . ?
C41 S3 C42 S3A -55.2(2) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.896
_diffrn_reflns_theta_full              29.21
_diffrn_measured_fraction_theta_full   0.896
_refine_diff_density_max    0.564
_refine_diff_density_min   -0.706
_refine_diff_density_rms    0.054

