 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C56 H40 Cr N6 S36'
_chemical_formula_weight          2003.10
 
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                    10.9353(3)
_cell_length_b                    11.1412(2)
_cell_length_c                    15.5260(4)
_cell_angle_alpha                 81.6310(10)
_cell_angle_beta                  82.6910(10)
_cell_angle_gamma                 86.1200(10)
_cell_volume                      1853.89(8)
_cell_formula_units_Z             1
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     8146
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Plate
_exptl_crystal_colour             Brown
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.794
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1018
_exptl_absorpt_coefficient_mu     1.215
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6758
_exptl_absorpt_correction_T_max   0.9418
_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             35797
_diffrn_reflns_av_R_equivalents   0.0590
_diffrn_reflns_av_sigmaI/netI     0.0584
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          3.00
_diffrn_reflns_theta_max          27.49
_reflns_number_total              8416
_reflns_number_gt                 5705
_reflns_threshold_expression      >2σ(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 > 2σ(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)+(0.0347P)²+0.2824P] 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          8416
_refine_ls_number_parameters      498
_refine_ls_number_restraints      450
_refine_ls_R_factor_all           0.0749
_refine_ls_R_factor_gt            0.0379
_refine_ls_wR_factor_ref          0.0862
_refine_ls_wR_factor_gt           0.0757
_refine_ls_goodness_of_fit_ref    1.003
_refine_ls_restrained_S_all       0.993
_refine_ls_shift/su_max           0.001
_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
Cr1 Cr 0.0000 0.5000 0.0000 0.01702(14) Uani 1 2 d S . .
S31 S 0.22074(7) 0.84848(6) 0.02660(5) 0.03418(19) Uani 1 1 d . . .
S32 S 0.01496(6) 0.52565(6) -0.31012(4) 0.02734(17) Uani 1 1 d . . .
S33 S -0.38627(6) 0.73129(6) -0.00692(4) 0.02671(16) Uani 1 1 d . . .
N31 N 0.09243(19) 0.64815(19) 0.00571(13) 0.0221(5) Uani 1 1 d . . .
N32 N 0.02292(18) 0.52706(18) -0.13113(14) 0.0214(5) Uani 1 1 d . . .
N33 N -0.15675(19) 0.60502(18) -0.00067(13) 0.0201(5) Uani 1 1 d . . .
C31 C 0.1451(2) 0.7318(2) 0.01441(15) 0.0211(6) Uani 1 1 d . . .
C32 C 0.0195(2) 0.5267(2) -0.20583(18) 0.0205(6) Uani 1 1 d . . .
C33 C -0.2515(2) 0.6590(2) -0.00339(15) 0.0189(5) Uani 1 1 d . . .
S1 S 0.28912(6) 0.69583(5) 0.58245(4) 0.02120(15) Uani 1 1 d . . .
S2 S 0.36065(6) 0.43593(5) 0.62633(4) 0.02085(15) Uani 1 1 d . . .
S3 S 0.34570(6) 0.39820(5) 0.42472(4) 0.02088(15) Uani 1 1 d . . .
S4 S 0.27806(6) 0.65956(5) 0.38255(4) 0.02339(15) Uani 1 1 d . . .
C3 C 0.3225(2) 0.5547(2) 0.54639(16) 0.0196(5) Uani 1 1 d . A .
C4 C 0.3162(2) 0.5395(2) 0.46092(16) 0.0200(5) Uani 1 1 d . A .
C2A C 0.3465(2) 0.5247(2) 0.71029(15) 0.0187(5) Uani 0.863(3) 1 d PD A 1
C1A C 0.3127(2) 0.6427(2) 0.68949(15) 0.0187(5) Uani 0.863(3) 1 d PD A 1
S5A S 0.28538(13) 0.72823(7) 0.77631(6) 0.0220(3) Uani 0.863(3) 1 d PD A 1
C8A C 0.3367(8) 0.5973(3) 0.8527(3) 0.0189(11) Uani 0.863(3) 1 d PD A 1
H8A1 H 0.4158 0.6137 0.8724 0.023 Uiso 0.863(3) 1 calc PR A 1
H8A2 H 0.2746 0.5836 0.9049 0.023 Uiso 0.863(3) 1 calc PR A 1
C7A C 0.3533(5) 0.4844(4) 0.8057(3) 0.0205(11) Uani 0.863(3) 1 d PD A 1
H7A1 H 0.4342 0.4419 0.8145 0.025 Uiso 0.863(3) 1 calc PR A 1
H7A2 H 0.2875 0.4276 0.8297 0.025 Uiso 0.863(3) 1 calc PR A 1
C6A C 0.2993(2) 0.5740(2) 0.29635(16) 0.0198(5) Uani 0.969(3) 1 d PD B 1
C5A C 0.3296(2) 0.4553(2) 0.31636(16) 0.0193(5) Uani 0.969(3) 1 d PD B 1
S6A S 0.34195(11) 0.37061(7) 0.22921(5) 0.0209(2) Uani 0.969(3) 1 d PD B 1
C10A C 0.3147(3) 0.5099(3) 0.15258(17) 0.0239(7) Uani 0.969(3) 1 d PD B 1
H10A H 0.3911 0.5285 0.1126 0.029 Uiso 0.969(3) 1 calc PR B 1
H10B H 0.2492 0.4975 0.1167 0.029 Uiso 0.969(3) 1 calc PR B 1
C9A C 0.2755(4) 0.6169(3) 0.2042(2) 0.0214(9) Uani 0.969(3) 1 d PD B 1
H9A1 H 0.3242 0.6883 0.1795 0.026 Uiso 0.969(3) 1 calc PR B 1
H9A2 H 0.1868 0.6400 0.2017 0.026 Uiso 0.969(3) 1 calc PR B 1
C2B C 0.3127(2) 0.6427(2) 0.68949(15) 0.0187(5) Uani 0.137(3) 1 d PD A 2
C1B C 0.3465(2) 0.5247(2) 0.71029(15) 0.0187(5) Uani 0.137(3) 1 d PD A 2
S5B S 0.3684(10) 0.4569(9) 0.8153(6) 0.0220(3) Uani 0.137(3) 1 d PD A 2
C8B C 0.348(6) 0.6153(19) 0.8442(18) 0.0189(11) Uani 0.137(3) 1 d PD A 2
H8B1 H 0.2948 0.6153 0.9009 0.023 Uiso 0.137(3) 1 calc PR A 2
H8B2 H 0.4290 0.6449 0.8507 0.023 Uiso 0.137(3) 1 calc PR A 2
C7B C 0.288(4) 0.701(2) 0.7718(13) 0.0205(11) Uani 0.137(3) 1 d PD A 2
H7B1 H 0.1978 0.7119 0.7888 0.025 Uiso 0.137(3) 1 calc PR A 2
H7B2 H 0.3241 0.7816 0.7626 0.025 Uiso 0.137(3) 1 calc PR A 2
C6B C 0.3296(2) 0.4553(2) 0.31636(16) 0.0193(5) Uani 0.031(3) 1 d PD B 2
C5B C 0.2993(2) 0.5740(2) 0.29635(16) 0.0198(5) Uani 0.031(3) 1 d PD B 2
S6B S 0.295(4) 0.637(2) 0.1886(12) 0.0209(2) Uani 0.031(3) 1 d PD B 2
C10B C 0.289(12) 0.479(3) 0.163(3) 0.0239(7) Uani 0.031(3) 1 d PD B 2
H10C H 0.2038 0.4637 0.1539 0.029 Uiso 0.031(3) 1 calc PR B 2
H10D H 0.3435 0.4697 0.1076 0.029 Uiso 0.031(3) 1 calc PR B 2
C9B C 0.332(17) 0.388(4) 0.239(4) 0.0214(9) Uani 0.031(3) 1 d PD B 2
H9B1 H 0.2762 0.3197 0.2534 0.026 Uiso 0.031(3) 1 calc PR B 2
H9B2 H 0.4167 0.3548 0.2223 0.026 Uiso 0.031(3) 1 calc PR B 2
S11 S 0.09985(6) 0.23172(6) 0.60839(4) 0.02302(15) Uani 1 1 d . . .
S12 S 0.19079(6) -0.02497(6) 0.63882(4) 0.02008(14) Uani 1 1 d . . .
S13 S 0.18362(6) -0.04875(5) 0.43527(4) 0.02005(14) Uani 1 1 d . . .
S14 S 0.09176(6) 0.20792(6) 0.40387(4) 0.02240(15) Uani 1 1 d . . .
C13 C 0.1441(2) 0.0971(2) 0.56469(16) 0.0193(5) Uani 1 1 d . C .
C14 C 0.1409(2) 0.0871(2) 0.47756(16) 0.0191(5) Uani 1 1 d . C .
C12A C 0.1673(2) 0.0549(2) 0.72790(16) 0.0195(5) Uani 0.299(2) 1 d PD C 3
C11A C 0.1270(2) 0.1720(2) 0.71444(16) 0.0211(6) Uani 0.299(2) 1 d PD C 3
S15A S 0.1043(4) 0.2580(4) 0.8009(3) 0.0195(3) Uani 0.299(2) 1 d PD C 3
C18A C 0.134(4) 0.1162(17) 0.8756(10) 0.0242(14) Uani 0.299(2) 1 d PD C 3
H18A H 0.1951 0.1298 0.9146 0.029 Uiso 0.299(2) 1 calc PR C 3
H18B H 0.0565 0.0922 0.9127 0.029 Uiso 0.299(2) 1 calc PR C 3
C17A C 0.1832(19) 0.0143(15) 0.8214(8) 0.0346(19) Uani 0.299(2) 1 d PD C 3
H17A H 0.2717 -0.0050 0.8274 0.041 Uiso 0.299(2) 1 calc PR C 3
H17B H 0.1375 -0.0600 0.8430 0.041 Uiso 0.299(2) 1 calc PR C 3
C16A C 0.1164(2) 0.1292(2) 0.31445(16) 0.0198(5) Uani 0.959(3) 1 d PD D 3
C15A C 0.1578(2) 0.0120(2) 0.32919(16) 0.0191(5) Uani 0.959(3) 1 d PD D 3
S16A S 0.17328(13) -0.06802(7) 0.23938(5) 0.0232(2) Uani 0.959(3) 1 d PD D 3
C20A C 0.1381(5) 0.0742(3) 0.16682(18) 0.0223(7) Uani 0.959(3) 1 d PD D 3
H20A H 0.2142 0.1017 0.1297 0.027 Uiso 0.959(3) 1 calc PR D 3
H20B H 0.0772 0.0595 0.1279 0.027 Uiso 0.959(3) 1 calc PR D 3
C19A C 0.0855(7) 0.1723(5) 0.2233(3) 0.0208(8) Uani 0.959(3) 1 d PD D 3
H19A H 0.1229 0.2508 0.2003 0.025 Uiso 0.959(3) 1 calc PR D 3
H19B H -0.0051 0.1835 0.2230 0.025 Uiso 0.959(3) 1 calc PR D 3
C12B C 0.1270(2) 0.1720(2) 0.71444(16) 0.0211(6) Uani 0.701(2) 1 d PD C 4
C11B C 0.1673(2) 0.0549(2) 0.72790(16) 0.0195(5) Uani 0.701(2) 1 d PD C 4
S15B S 0.18669(15) -0.01155(13) 0.83475(7) 0.0195(3) Uani 0.701(2) 1 d PD C 4
C18B C 0.1407(17) 0.1362(6) 0.8730(4) 0.0242(14) Uani 0.701(2) 1 d PD C 4
H18C H 0.0744 0.1250 0.9228 0.029 Uiso 0.701(2) 1 calc PR C 4
H18D H 0.2121 0.1685 0.8939 0.029 Uiso 0.701(2) 1 calc PR C 4
C17B C 0.0945(7) 0.2279(6) 0.7981(4) 0.0346(19) Uani 0.701(2) 1 d PD C 4
H17C H 0.0041 0.2436 0.8094 0.041 Uiso 0.701(2) 1 calc PR C 4
H17D H 0.1349 0.3059 0.7934 0.041 Uiso 0.701(2) 1 calc PR C 4
C16B C 0.1578(2) 0.0120(2) 0.32919(16) 0.0191(5) Uani 0.041(3) 1 d PD D 4
C15B C 0.1164(2) 0.1292(2) 0.31445(16) 0.0198(5) Uani 0.041(3) 1 d PD D 4
S16B S 0.076(5) 0.187(3) 0.2123(15) 0.0232(2) Uani 0.041(3) 1 d PD D 4
C20B C 0.141(13) 0.044(5) 0.172(2) 0.0223(7) Uani 0.041(3) 1 d PD D 4
H20C H 0.0826 0.0143 0.1367 0.027 Uiso 0.041(3) 1 calc PR D 4
H20D H 0.2197 0.0585 0.1345 0.027 Uiso 0.041(3) 1 calc PR D 4
C19B C 0.162(13) -0.053(4) 0.251(3) 0.0208(8) Uani 0.041(3) 1 d PD D 4
H19C H 0.0966 -0.1131 0.2610 0.025 Uiso 0.041(3) 1 calc PR D 4
H19D H 0.2430 -0.0972 0.2407 0.025 Uiso 0.041(3) 1 calc PR D 4
S21 S 0.53453(6) -0.15008(5) 0.42150(4) 0.01719(14) Uani 1 1 d . . .
S22 S 0.46545(6) 0.11232(5) 0.37566(4) 0.01690(14) Uani 1 1 d . . .
C23 C 0.4997(2) -0.0078(2) 0.45739(15) 0.0165(5) Uani 1 1 d . . .
C22A C 0.4863(2) 0.0225(2) 0.29100(15) 0.0159(5) Uani 0.941(3) 1 d PD E 5
C21A C 0.5172(2) -0.0951(2) 0.31264(15) 0.0164(5) Uani 0.941(3) 1 d PD E 5
S23A S 0.53987(15) -0.18169(7) 0.22595(5) 0.0206(2) Uani 0.941(3) 1 d PD E 5
C25A C 0.4965(8) -0.0480(3) 0.1482(2) 0.0214(7) Uani 0.941(3) 1 d PD E 5
H25A H 0.5634 -0.0337 0.0991 0.026 Uiso 0.941(3) 1 calc PR E 5
H25B H 0.4205 -0.0632 0.1238 0.026 Uiso 0.941(3) 1 calc PR E 5
C24A C 0.4743(7) 0.0645(5) 0.1964(3) 0.0189(9) Uani 0.941(3) 1 d PD E 5
H24A H 0.5360 0.1253 0.1719 0.023 Uiso 0.941(3) 1 calc PR E 5
H24B H 0.3909 0.1022 0.1897 0.023 Uiso 0.941(3) 1 calc PR E 5
C22B C 0.5172(2) -0.0951(2) 0.31264(15) 0.0164(5) Uani 0.059(3) 1 d PD E 6
C21B C 0.4863(2) 0.0225(2) 0.29100(15) 0.0159(5) Uani 0.059(3) 1 d PD E 6
S23B S 0.469(4) 0.083(2) 0.1851(11) 0.0206(2) Uani 0.059(3) 1 d PD E 6
C25B C 0.497(14) -0.073(4) 0.156(3) 0.0214(7) Uani 0.059(3) 1 d PD E 6
H25C H 0.4209 -0.1001 0.1374 0.026 Uiso 0.059(3) 1 calc PR E 6
H25D H 0.5628 -0.0731 0.1054 0.026 Uiso 0.059(3) 1 calc PR E 6
C24B C 0.536(11) -0.162(3) 0.234(2) 0.0189(9) Uani 0.059(3) 1 d PD E 6
H24C H 0.4850 -0.2344 0.2451 0.023 Uiso 0.059(3) 1 calc PR E 6
H24D H 0.6238 -0.1901 0.2228 0.023 Uiso 0.059(3) 1 calc PR E 6
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cr1 N32 2.000(2) . ?
Cr1 N32 2.000(2) 2_565 ?
Cr1 N33 2.009(2) 2_565 ?
Cr1 N33 2.009(2) . ?
Cr1 N31 2.011(2) 2_565 ?
Cr1 N31 2.011(2) . ?
S31 C31 1.633(3) . ?
S32 C32 1.628(3) . ?
S33 C33 1.634(3) . ?
N31 C31 1.161(3) . ?
N32 C32 1.166(3) . ?
N33 C33 1.165(3) . ?
S1 C1A 1.726(2) . ?
S1 C3 1.745(2) . ?
S2 C2A 1.733(2) . ?
S2 C3 1.745(2) . ?
S3 C5A 1.736(2) . ?
S3 C4 1.743(2) . ?
S4 C6A 1.736(2) . ?
S4 C4 1.739(2) . ?
C3 C4 1.373(3) . ?
C2A C1A 1.346(3) . ?
C2A C7A 1.494(5) . ?
C1A S5A 1.746(2) . ?
S5A C8A 1.845(4) . ?
C8A C7A 1.533(5) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C6A C5A 1.343(3) . ?
C6A C9A 1.491(4) . ?
C5A S6A 1.745(2) . ?
S6A C10A 1.845(3) . ?
C10A C9A 1.539(5) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
S5B C8B 1.875(15) . ?
C8B C7B 1.547(15) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
S6B C10B 1.862(15) . ?
C10B C9B 1.546(16) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
S11 C11A 1.738(3) . ?
S11 C13 1.749(2) . ?
S12 C12A 1.734(2) . ?
S12 C13 1.742(2) . ?
S13 C15A 1.737(2) . ?
S13 C14 1.748(2) . ?
S14 C16A 1.731(2) . ?
S14 C14 1.738(2) . ?
C13 C14 1.379(3) . ?
C12A C11A 1.344(3) . ?
C12A C17A 1.484(11) . ?
C11A S15A 1.743(4) . ?
S15A C18A 1.855(14) . ?
C18A C17A 1.539(14) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C16A C15A 1.350(3) . ?
C16A C19A 1.501(4) . ?
C15A S16A 1.746(2) . ?
S16A C20A 1.853(3) . ?
C20A C19A 1.537(5) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
S15B C18B 1.848(7) . ?
C18B C17B 1.545(9) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
S16B C20B 1.858(16) . ?
C20B C19B 1.543(16) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
S21 C21A 1.741(2) . ?
S21 C23 1.758(2) . ?
S22 C22A 1.748(2) . ?
S22 C23 1.761(2) . ?
C23 C23 1.360(5) 2_656 ?
C22A C21A 1.336(3) . ?
C22A C24A 1.494(5) . ?
C21A S23A 1.750(2) . ?
S23A C25A 1.851(3) . ?
C25A C24A 1.541(6) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
S23B C25B 1.863(15) . ?
C25B C24B 1.547(15) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
 
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
N32 Cr1 N32 180.00(12) . 2_565 ?
N32 Cr1 N33 90.36(8) . 2_565 ?
N32 Cr1 N33 89.64(8) 2_565 2_565 ?
N32 Cr1 N33 89.64(8) . . ?
N32 Cr1 N33 90.36(8) 2_565 . ?
N33 Cr1 N33 180.0 2_565 . ?
N32 Cr1 N31 88.22(8) . 2_565 ?
N32 Cr1 N31 91.78(8) 2_565 2_565 ?
N33 Cr1 N31 88.89(8) 2_565 2_565 ?
N33 Cr1 N31 91.11(8) . 2_565 ?
N32 Cr1 N31 91.78(8) . . ?
N32 Cr1 N31 88.22(8) 2_565 . ?
N33 Cr1 N31 91.11(8) 2_565 . ?
N33 Cr1 N31 88.89(8) . . ?
N31 Cr1 N31 180.0 2_565 . ?
C31 N31 Cr1 175.9(2) . . ?
C32 N32 Cr1 167.1(2) . . ?
C33 N33 Cr1 174.92(19) . . ?
N31 C31 S31 179.3(2) . . ?
N32 C32 S32 179.7(2) . . ?
N33 C33 S33 178.5(2) . . ?
C1A S1 C3 94.20(11) . . ?
C2A S2 C3 94.91(11) . . ?
C5A S3 C4 93.74(11) . . ?
C6A S4 C4 94.70(11) . . ?
C4 C3 S1 121.43(19) . . ?
C4 C3 S2 123.01(19) . . ?
S1 C3 S2 115.54(14) . . ?
C3 C4 S4 122.05(19) . . ?
C3 C4 S3 121.86(19) . . ?
S4 C4 S3 116.10(14) . . ?
C1A C2A C7A 114.9(3) . . ?
C1A C2A S2 116.64(18) . . ?
C7A C2A S2 128.1(2) . . ?
C2A C1A S1 118.70(18) . . ?
C2A C1A S5A 116.28(19) . . ?
S1 C1A S5A 124.85(14) . . ?
C1A S5A C8A 90.63(14) . . ?
C7A C8A S5A 109.0(3) . . ?
C7A C8A H8A1 109.9 . . ?
S5A C8A H8A1 109.9 . . ?
C7A C8A H8A2 109.9 . . ?
S5A C8A H8A2 109.9 . . ?
H8A1 C8A H8A2 108.3 . . ?
C2A C7A C8A 108.1(3) . . ?
C2A C7A H7A1 110.1 . . ?
C8A C7A H7A1 110.1 . . ?
C2A C7A H7A2 110.1 . . ?
C8A C7A H7A2 110.1 . . ?
H7A1 C7A H7A2 108.4 . . ?
C5A C6A C9A 116.8(2) . . ?
C5A C6A S4 116.68(19) . . ?
C9A C6A S4 126.3(2) . . ?
C6A C5A S3 118.63(19) . . ?
C6A C5A S6A 115.40(19) . . ?
S3 C5A S6A 125.90(14) . . ?
C5A S6A C10A 90.48(12) . . ?
C9A C10A S6A 109.9(2) . . ?
C9A C10A H10A 109.7 . . ?
S6A C10A H10A 109.7 . . ?
C9A C10A H10B 109.7 . . ?
S6A C10A H10B 109.7 . . ?
H10A C10A H10B 108.2 . . ?
C6A C9A C10A 106.2(3) . . ?
C6A C9A H9A1 110.5 . . ?
C10A C9A H9A1 110.5 . . ?
C6A C9A H9A2 110.5 . . ?
C10A C9A H9A2 110.5 . . ?
H9A1 C9A H9A2 108.7 . . ?
C7B C8B S5B 110.2(12) . . ?
C7B C8B H8B1 109.6 . . ?
S5B C8B H8B1 109.6 . . ?
C7B C8B H8B2 109.6 . . ?
S5B C8B H8B2 109.6 . . ?
H8B1 C8B H8B2 108.1 . . ?
C8B C7B H7B1 110.3 . . ?
C8B C7B H7B2 110.3 . . ?
H7B1 C7B H7B2 108.6 . . ?
C9B C10B S6B 109.2(17) . . ?
C9B C10B H10C 109.8 . . ?
S6B C10B H10C 109.8 . . ?
C9B C10B H10D 109.8 . . ?
S6B C10B H10D 109.8 . . ?
H10C C10B H10D 108.3 . . ?
C10B C9B H9B1 110.2 . . ?
C10B C9B H9B2 110.2 . . ?
H9B1 C9B H9B2 108.5 . . ?
C11A S11 C13 94.62(12) . . ?
C12A S12 C13 94.41(11) . . ?
C15A S13 C14 93.76(11) . . ?
C16A S14 C14 94.75(11) . . ?
C14 C13 S12 121.88(19) . . ?
C14 C13 S11 122.44(19) . . ?
S12 C13 S11 115.67(14) . . ?
C13 C14 S14 121.99(19) . . ?
C13 C14 S13 121.84(19) . . ?
S14 C14 S13 116.16(14) . . ?
C11A C12A C17A 111.7(6) . . ?
C11A C12A S12 118.17(19) . . ?
C17A C12A S12 130.1(6) . . ?
C12A C11A S11 117.13(19) . . ?
C12A C11A S15A 120.4(2) . . ?
S11 C11A S15A 122.5(2) . . ?
C11A S15A C18A 87.9(5) . . ?
C17A C18A S15A 109.5(9) . . ?
C17A C18A H18A 109.8 . . ?
S15A C18A H18A 109.8 . . ?
C17A C18A H18B 109.8 . . ?
S15A C18A H18B 109.8 . . ?
H18A C18A H18B 108.2 . . ?
C12A C17A C18A 109.2(10) . . ?
C12A C17A H17A 109.9 . . ?
C18A C17A H17A 109.9 . . ?
C12A C17A H17B 109.9 . . ?
C18A C17A H17B 109.8 . . ?
H17A C17A H17B 108.3 . . ?
C15A C16A C19A 115.3(3) . . ?
C15A C16A S14 117.03(19) . . ?
C19A C16A S14 127.4(2) . . ?
C16A C15A S13 118.25(19) . . ?
C16A C15A S16A 116.17(19) . . ?
S13 C15A S16A 125.49(14) . . ?
C15A S16A C20A 90.06(12) . . ?
C19A C20A S16A 109.3(2) . . ?
C19A C20A H20A 109.8 . . ?
S16A C20A H20A 109.8 . . ?
C19A C20A H20B 109.8 . . ?
S16A C20A H20B 109.8 . . ?
H20A C20A H20B 108.3 . . ?
C16A C19A C20A 106.7(3) . . ?
C16A C19A H19A 110.4 . . ?
C20A C19A H19A 110.4 . . ?
C16A C19A H19B 110.4 . . ?
C20A C19A H19B 110.4 . . ?
H19A C19A H19B 108.6 . . ?
C17B C18B S15B 110.5(4) . . ?
C17B C18B H18C 109.5 . . ?
S15B C18B H18C 109.5 . . ?
C17B C18B H18D 109.5 . . ?
S15B C18B H18D 109.5 . . ?
H18C C18B H18D 108.1 . . ?
C18B C17B H17C 110.3 . . ?
C18B C17B H17D 110.3 . . ?
H17C C17B H17D 108.6 . . ?
C19B C20B S16B 109.3(16) . . ?
C19B C20B H20C 109.8 . . ?
S16B C20B H20C 109.8 . . ?
C19B C20B H20D 109.8 . . ?
S16B C20B H20D 109.8 . . ?
H20C C20B H20D 108.3 . . ?
C20B C19B H19C 110.3 . . ?
C20B C19B H19D 110.3 . . ?
H19C C19B H19D 108.6 . . ?
C21A S21 C23 93.88(11) . . ?
C22A S22 C23 94.55(11) . . ?
C23 C23 S21 121.8(2) 2_656 . ?
C23 C23 S22 122.6(2) 2_656 . ?
S21 C23 S22 115.50(13) . . ?
C21A C22A C24A 116.6(3) . . ?
C21A C22A S22 116.95(18) . . ?
C24A C22A S22 126.5(3) . . ?
C22A C21A S21 119.10(18) . . ?
C22A C21A S23A 115.68(18) . . ?
S21 C21A S23A 125.20(14) . . ?
C21A S23A C25A 90.85(12) . . ?
C24A C25A S23A 109.4(2) . . ?
C24A C25A H25A 109.8 . . ?
S23A C25A H25A 109.8 . . ?
C24A C25A H25B 109.8 . . ?
S23A C25A H25B 109.8 . . ?
H25A C25A H25B 108.2 . . ?
C22A C24A C25A 107.3(3) . . ?
C22A C24A H24A 110.3 . . ?
C25A C24A H24A 110.3 . . ?
C22A C24A H24B 110.3 . . ?
C25A C24A H24B 110.3 . . ?
H24A C24A H24B 108.5 . . ?
C24B C25B S23B 110.5(14) . . ?
C24B C25B H25C 109.6 . . ?
S23B C25B H25C 109.6 . . ?
C24B C25B H25D 109.6 . . ?
S23B C25B H25D 109.6 . . ?
H25C C25B H25D 108.1 . . ?
C25B C24B H24C 110.3 . . ?
C25B C24B H24D 110.3 . . ?
H24C C24B H24D 108.6 . . ?
 
_diffrn_measured_fraction_theta_max    0.989
_diffrn_reflns_theta_full              27.49
_diffrn_measured_fraction_theta_full   0.989
_refine_diff_density_max    0.406
_refine_diff_density_min   -0.408
_refine_diff_density_rms    0.089
