data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. S. Turner
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C66 H48 Cr2 N12 S32'
_chemical_formula_weight          2139.08
 
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'
 'Cr'  'Cr'   0.3209   0.6236
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    8.6560(2)
_cell_length_b                    10.2951(2)
_cell_length_c                    25.0197(5)
_cell_angle_alpha                 82.8290(10)
_cell_angle_beta                  88.6050(10)
_cell_angle_gamma                 73.2990(10)
_cell_volume                      2118.70(8)
_cell_formula_units_Z             1
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     7336
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Plate
_exptl_crystal_colour             Black
_exptl_crystal_size_max           0.50
_exptl_crystal_size_mid           0.42
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.677
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1088
_exptl_absorpt_coefficient_mu     1.095
_exptl_absorpt_correction_type    Multi-scan
_exptl_absorpt_correction_T_min   0.6104
_exptl_absorpt_correction_T_max   0.9473
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
_exptl_special_details
;
 PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
 the entire data set is used to refine the cell, which is indexed from all
 observed reflections in a 10 degree phi range.
;
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             19568
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.0677
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -32
_diffrn_reflns_limit_l_max        32
_diffrn_reflns_theta_min          4.76
_diffrn_reflns_theta_max          27.68
_reflns_number_total              19591
_reflns_number_gt                 15040
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection
' DENZO (Otwinowski and Minor, 1997)'
_computing_cell_refinement        
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction         
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_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)+(0.1032P)²+9.7061P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          19591
_refine_ls_number_parameters      508
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0992
_refine_ls_R_factor_gt            0.0684
_refine_ls_wR_factor_ref          0.1887
_refine_ls_wR_factor_gt           0.1664
_refine_ls_goodness_of_fit_ref    1.045
_refine_ls_restrained_S_all       1.045
_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
S1 S -0.1144(2) 0.18952(15) -0.23857(5) 0.0246(4) Uani 1 1 d . . .
S2 S -0.2782(2) -0.08771(15) -0.20522(6) 0.0234(4) Uani 1 1 d . . .
S3 S -0.26463(19) -0.02432(14) -0.09430(5) 0.0195(3) Uani 1 1 d . . .
S4 S -0.11639(18) 0.19754(14) -0.12152(5) 0.0167(3) Uani 1 1 d . . .
S5 S -0.10872(19) 0.23825(14) 0.00409(5) 0.0189(3) Uani 1 1 d . . .
S6 S -0.2788(2) 0.03067(15) 0.03017(6) 0.0226(4) Uani 1 1 d . . .
S7 S -0.3125(2) 0.06082(15) 0.14629(6) 0.0294(4) Uani 1 1 d . . .
S8 S -0.1072(2) 0.31226(15) 0.11292(6) 0.0249(4) Uani 1 1 d . . .
C1 C -0.1096(8) 0.0531(6) -0.2771(2) 0.0231(15) Uani 1 1 d . . .
H1A H -0.0979 0.0846 -0.3156 0.028 Uiso 1 1 calc R . .
H1B H -0.0131 -0.0241 -0.2661 0.028 Uiso 1 1 calc R . .
C2 C -0.2559(8) 0.0023(6) -0.2711(2) 0.0272(15) Uani 1 1 d . . .
H2A H -0.2519 -0.0598 -0.2987 0.033 Uiso 1 1 calc R . .
H2B H -0.3529 0.0812 -0.2788 0.033 Uiso 1 1 calc R . .
C3 C -0.2253(7) 0.0161(6) -0.1624(2) 0.0170(13) Uani 1 1 d . . .
C4 C -0.1599(7) 0.1186(5) -0.1749(2) 0.0173(13) Uani 1 1 d . . .
C5 C -0.1891(7) 0.0995(5) -0.0714(2) 0.0180(13) Uani 1 1 d . . .
C6 C -0.1908(7) 0.1203(5) -0.0185(2) 0.0179(13) Uani 1 1 d . . .
C7 C -0.1655(7) 0.2088(5) 0.0716(2) 0.0166(13) Uani 1 1 d . . .
C8 C -0.2423(7) 0.1138(6) 0.0835(2) 0.0216(14) Uani 1 1 d . . .
C9 C -0.3211(8) 0.2105(5) 0.1791(2) 0.0269(16) Uani 1 1 d . . .
H9A H -0.4045 0.2898 0.1608 0.032 Uiso 1 1 calc R . .
H9B H -0.3545 0.1948 0.2169 0.032 Uiso 1 1 calc R . .
C10 C -0.1664(8) 0.2443(6) 0.1786(2) 0.0272(15) Uani 1 1 d . . .
H10A H -0.0804 0.1608 0.1922 0.033 Uiso 1 1 calc R . .
H10B H -0.1736 0.3123 0.2040 0.033 Uiso 1 1 calc R . .
S11 S 0.48617(18) 0.58369(14) 0.18763(5) 0.0187(3) Uani 1 1 d . . .
S12 S 0.7542(2) 0.73268(15) 0.11219(6) 0.0247(4) Uani 1 1 d . . .
S13 S 0.6425(2) 0.63184(16) 0.02061(6) 0.0254(4) Uani 1 1 d . . .
S14 S 0.41429(18) 0.50741(14) 0.08295(5) 0.0189(3) Uani 1 1 d . . .
C11 C 0.5802(7) 0.7076(5) 0.2059(2) 0.0220(14) Uani 1 1 d . . .
H11A H 0.5123 0.8003 0.1922 0.026 Uiso 1 1 calc R . .
H11B H 0.5844 0.7012 0.2457 0.026 Uiso 1 1 calc R . .
C12 C 0.7485(7) 0.6894(6) 0.1846(2) 0.0210(14) Uani 1 1 d . . .
H12A H 0.8127 0.5931 0.1942 0.025 Uiso 1 1 calc R . .
H12B H 0.7998 0.7474 0.2023 0.025 Uiso 1 1 calc R . .
C13 C 0.6243(7) 0.6491(5) 0.0905(2) 0.0180(13) Uani 1 1 d . . .
C14 C 0.5225(7) 0.5919(5) 0.1183(2) 0.0142(12) Uani 1 1 d . . .
C15 C 0.5131(7) 0.5292(5) 0.0217(2) 0.0170(13) Uani 1 1 d . . .
Cr1 Cr 0.37664(11) 0.31261(8) 0.35585(3) 0.0143(2) Uani 1 1 d . . .
S41 S -0.0168(2) 0.07487(16) 0.40233(6) 0.0269(4) Uani 1 1 d . . .
S42 S 0.1435(2) 0.46308(15) 0.18044(6) 0.0232(4) Uani 1 1 d . . .
S43 S 0.8398(2) 0.44174(16) 0.30412(6) 0.0289(4) Uani 1 1 d . . .
S44 S 0.70852(19) -0.09112(15) 0.29153(6) 0.0238(4) Uani 1 1 d . . .
N21 N 0.2312(5) 0.4804(4) 0.38783(17) 0.0130(10) Uani 1 1 d . . .
N22 N 0.4651(5) 0.2749(4) 0.43464(17) 0.0122(10) Uani 1 1 d . . .
N41 N 0.2144(6) 0.2139(4) 0.38060(17) 0.0143(10) Uani 1 1 d . . .
N42 N 0.2743(6) 0.3674(5) 0.28365(17) 0.0192(12) Uani 1 1 d . . .
N43 N 0.5406(6) 0.4084(4) 0.33566(18) 0.0190(11) Uani 1 1 d . . .
N44 N 0.5247(6) 0.1398(5) 0.33544(18) 0.0203(11) Uani 1 1 d . . .
C21 C 0.1117(6) 0.5787(5) 0.3632(2) 0.0131(12) Uani 1 1 d . . .
H21 H 0.0942 0.5804 0.3257 0.016 Uiso 1 1 calc R . .
C22 C 0.0092(7) 0.6814(5) 0.3908(2) 0.0197(14) Uani 1 1 d . . .
H22 H -0.0749 0.7508 0.3717 0.024 Uiso 1 1 calc R . .
C23 C 0.0299(7) 0.6820(5) 0.4453(2) 0.0155(13) Uani 1 1 d . . .
C24 C 0.1594(7) 0.5772(5) 0.4723(2) 0.0132(12) Uani 1 1 d . . .
C25 C 0.2532(7) 0.4794(5) 0.4419(2) 0.0124(12) Uani 1 1 d . . .
C26 C 0.3833(7) 0.3677(5) 0.4670(2) 0.0131(13) Uani 1 1 d . . .
C27 C 0.4171(7) 0.3583(5) 0.5220(2) 0.0143(13) Uani 1 1 d . . .
C28 C 0.5431(7) 0.2446(5) 0.5446(2) 0.0158(13) Uani 1 1 d . . .
C29 C 0.6265(7) 0.1530(6) 0.5112(2) 0.0211(14) Uani 1 1 d . . .
H29 H 0.7139 0.0776 0.5251 0.025 Uiso 1 1 calc R . .
C30 C 0.5825(7) 0.1705(5) 0.4565(2) 0.0191(14) Uani 1 1 d . . .
H30 H 0.6398 0.1045 0.4343 0.023 Uiso 1 1 calc R . .
C31 C 0.1956(7) 0.5652(6) 0.5287(2) 0.0181(13) Uani 1 1 d . . .
H31 H 0.1325 0.6313 0.5498 0.022 Uiso 1 1 calc R . .
C32 C 0.3184(7) 0.4609(5) 0.5526(2) 0.0184(14) Uani 1 1 d . . .
H32 H 0.3396 0.4557 0.5900 0.022 Uiso 1 1 calc R . .
C33 C -0.0832(7) 0.7876(5) 0.4754(2) 0.0207(14) Uani 1 1 d . . .
H33A H -0.1684 0.8466 0.4509 0.031 Uiso 1 1 calc R . .
H33B H -0.0232 0.8431 0.4899 0.031 Uiso 1 1 calc R . .
H33C H -0.1318 0.7419 0.5051 0.031 Uiso 1 1 calc R . .
C34 C 0.5851(7) 0.2249(6) 0.6040(2) 0.0240(15) Uani 1 1 d . . .
H34A H 0.4954 0.2061 0.6251 0.036 Uiso 1 1 calc R . .
H34B H 0.6047 0.3081 0.6138 0.036 Uiso 1 1 calc R . .
H34C H 0.6823 0.1478 0.6115 0.036 Uiso 1 1 calc R . .
C41 C 0.1169(7) 0.1570(5) 0.3889(2) 0.0166(13) Uani 1 1 d . . .
C42 C 0.2201(7) 0.4081(5) 0.2409(2) 0.0166(13) Uani 1 1 d . . .
C43 C 0.6658(8) 0.4215(5) 0.3221(2) 0.0179(14) Uani 1 1 d . . .
C44 C 0.6013(7) 0.0435(6) 0.3176(2) 0.0174(13) Uani 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
S1 C4 1.753(5) . ?
S1 C1 1.790(5) . ?
S2 C3 1.758(6) . ?
S2 C2 1.823(6) . ?
S3 C5 1.749(6) . ?
S3 C3 1.752(5) . ?
S4 C5 1.731(5) . ?
S4 C4 1.748(5) . ?
S5 C6 1.728(6) . ?
S5 C7 1.762(5) . ?
S6 C6 1.730(6) . ?
S6 C8 1.752(6) . ?
S7 C8 1.751(5) . ?
S7 C9 1.816(5) . ?
S8 C7 1.751(6) . ?
S8 C10 1.826(6) . ?
C1 C2 1.501(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.336(8) . ?
C5 C6 1.366(7) . ?
C7 C8 1.334(8) . ?
C9 C10 1.477(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
S11 C14 1.750(5) . ?
S11 C11 1.806(6) . ?
S12 C13 1.733(6) . ?
S12 C12 1.813(5) . ?
S13 C15 1.745(6) . ?
S13 C13 1.779(5) . ?
S14 C15 1.757(6) . ?
S14 C14 1.766(6) . ?
C11 C12 1.508(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.331(7) . ?
C15 C15 1.360(10) 2_665 ?
Cr1 N43 1.972(5) . ?
Cr1 N42 1.976(5) . ?
Cr1 N44 1.988(5) . ?
Cr1 N41 2.002(5) . ?
Cr1 N21 2.063(4) . ?
Cr1 N22 2.082(4) . ?
S41 C41 1.625(7) . ?
S42 C42 1.633(6) . ?
S43 C43 1.624(7) . ?
S44 C44 1.633(6) . ?
N21 C21 1.322(6) . ?
N21 C25 1.369(6) . ?
N22 C30 1.319(6) . ?
N22 C26 1.358(6) . ?
N41 C41 1.159(7) . ?
N42 C42 1.158(7) . ?
N43 C43 1.167(7) . ?
N44 C44 1.157(6) . ?
C21 C22 1.413(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.427(7) . ?
C23 C33 1.506(7) . ?
C24 C25 1.393(7) . ?
C24 C31 1.437(7) . ?
C25 C26 1.447(7) . ?
C26 C27 1.400(7) . ?
C27 C28 1.418(7) . ?
C27 C32 1.442(7) . ?
C28 C29 1.373(7) . ?
C28 C34 1.512(7) . ?
C29 C30 1.406(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.362(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
 
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
C4 S1 C1 100.2(3) . . ?
C3 S2 C2 101.1(3) . . ?
C5 S3 C3 95.3(3) . . ?
C5 S4 C4 95.9(3) . . ?
C6 S5 C7 94.9(3) . . ?
C6 S6 C8 95.4(3) . . ?
C8 S7 C9 98.5(3) . . ?
C7 S8 C10 100.3(3) . . ?
C2 C1 S1 114.4(4) . . ?
C2 C1 H1A 108.7 . . ?
S1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
S1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 S2 115.2(4) . . ?
C1 C2 H2A 108.5 . . ?
S2 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
S2 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 S3 117.1(4) . . ?
C4 C3 S2 129.0(4) . . ?
S3 C3 S2 113.9(3) . . ?
C3 C4 S4 117.0(4) . . ?
C3 C4 S1 128.7(4) . . ?
S4 C4 S1 114.2(3) . . ?
C6 C5 S4 122.3(5) . . ?
C6 C5 S3 123.0(5) . . ?
S4 C5 S3 114.6(3) . . ?
C5 C6 S5 122.7(5) . . ?
C5 C6 S6 121.6(5) . . ?
S5 C6 S6 115.7(3) . . ?
C8 C7 S8 130.5(4) . . ?
C8 C7 S5 117.2(4) . . ?
S8 C7 S5 112.4(3) . . ?
C7 C8 S7 128.0(5) . . ?
C7 C8 S6 116.8(4) . . ?
S7 C8 S6 115.2(3) . . ?
C10 C9 S7 113.6(4) . . ?
C10 C9 H9A 108.8 . . ?
S7 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
S7 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 S8 115.1(4) . . ?
C9 C10 H10A 108.5 . . ?
S8 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
S8 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C14 S11 C11 100.9(3) . . ?
C13 S12 C12 101.0(3) . . ?
C15 S13 C13 94.6(3) . . ?
C15 S14 C14 94.5(3) . . ?
C12 C11 S11 113.9(4) . . ?
C12 C11 H11A 108.8 . . ?
S11 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
S11 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 S12 113.5(4) . . ?
C11 C12 H12A 108.9 . . ?
S12 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
S12 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 S12 130.1(4) . . ?
C14 C13 S13 117.2(4) . . ?
S12 C13 S13 112.7(3) . . ?
C13 C14 S11 127.9(4) . . ?
C13 C14 S14 117.7(4) . . ?
S11 C14 S14 114.4(3) . . ?
C15 C15 S13 123.0(6) 2_665 . ?
C15 C15 S14 121.4(6) 2_665 . ?
S13 C15 S14 115.6(3) . . ?
N43 Cr1 N42 91.8(2) . . ?
N43 Cr1 N44 90.4(2) . . ?
N42 Cr1 N44 93.44(19) . . ?
N43 Cr1 N41 176.82(19) . . ?
N42 Cr1 N41 91.36(19) . . ?
N44 Cr1 N41 90.01(18) . . ?
N43 Cr1 N21 91.49(18) . . ?
N42 Cr1 N21 94.15(18) . . ?
N44 Cr1 N21 172.13(18) . . ?
N41 Cr1 N21 87.72(18) . . ?
N43 Cr1 N22 88.70(18) . . ?
N42 Cr1 N22 173.36(18) . . ?
N44 Cr1 N22 93.19(17) . . ?
N41 Cr1 N22 88.13(18) . . ?
N21 Cr1 N22 79.22(17) . . ?
C21 N21 C25 118.0(4) . . ?
C21 N21 Cr1 127.1(4) . . ?
C25 N21 Cr1 114.6(3) . . ?
C30 N22 C26 117.9(5) . . ?
C30 N22 Cr1 128.0(4) . . ?
C26 N22 Cr1 114.0(3) . . ?
C41 N41 Cr1 172.4(4) . . ?
C42 N42 Cr1 174.4(5) . . ?
C43 N43 Cr1 157.7(4) . . ?
C44 N44 Cr1 171.7(4) . . ?
N21 C21 C22 122.0(5) . . ?
N21 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 117.8(5) . . ?
C22 C23 C33 121.0(5) . . ?
C24 C23 C33 121.2(5) . . ?
C25 C24 C23 117.5(5) . . ?
C25 C24 C31 118.6(5) . . ?
C23 C24 C31 123.9(5) . . ?
N21 C25 C24 124.0(5) . . ?
N21 C25 C26 115.5(4) . . ?
C24 C25 C26 120.5(5) . . ?
N22 C26 C27 123.6(5) . . ?
N22 C26 C25 116.4(5) . . ?
C27 C26 C25 120.0(5) . . ?
C26 C27 C28 117.4(5) . . ?
C26 C27 C32 118.5(5) . . ?
C28 C27 C32 124.1(5) . . ?
C29 C28 C27 118.3(5) . . ?
C29 C28 C34 120.8(5) . . ?
C27 C28 C34 120.9(5) . . ?
C28 C29 C30 120.1(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
N22 C30 C29 122.7(5) . . ?
N22 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C32 C31 C24 121.3(5) . . ?
C32 C31 H31 119.3 . . ?
C24 C31 H31 119.3 . . ?
C31 C32 C27 121.2(5) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
C23 C33 H33A 109.5 . . ?
C23 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C23 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N41 C41 S41 178.2(5) . . ?
N42 C42 S42 179.0(5) . . ?
N43 C43 S43 178.8(5) . . ?
N44 C44 S44 179.1(5) . . ?
 
_diffrn_measured_fraction_theta_max    0.783
_diffrn_reflns_theta_full              27.68
_diffrn_measured_fraction_theta_full   0.783
_refine_diff_density_max    0.649
_refine_diff_density_min   -0.814
_refine_diff_density_rms    0.148
