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
 'C70 H56 Cr2 N12 S32'
_chemical_formula_weight          2195.19
 
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                    8.9162(2)
_cell_length_b                    11.0761(2)
_cell_length_c                    23.8610(5)
_cell_angle_alpha                 80.144(1)
_cell_angle_beta                  87.570(1)
_cell_angle_gamma                 77.550(2)
_cell_volume                      2267.02(8)
_cell_formula_units_Z             1
_cell_measurement_temperature     300(2)
_cell_measurement_reflns_used     9790
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Block
_exptl_crystal_colour             Black
_exptl_crystal_size_max           0.50
_exptl_crystal_size_mid           0.42
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.608
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1120
_exptl_absorpt_coefficient_mu     1.026
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6280
_exptl_absorpt_correction_T_max   0.9224
_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       300(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             39366
_diffrn_reflns_av_R_equivalents   0.0990
_diffrn_reflns_av_sigmaI/netI     0.0659
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        30
_diffrn_reflns_theta_min          2.92
_diffrn_reflns_theta_max          27.45
_reflns_number_total              10319
_reflns_number_gt                 6861
_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)+(0.0553P)²+2.2643P] 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          10319
_refine_ls_number_parameters      527
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0934
_refine_ls_R_factor_gt            0.0564
_refine_ls_wR_factor_ref          0.1501
_refine_ls_wR_factor_gt           0.1306
_refine_ls_goodness_of_fit_ref    1.030
_refine_ls_restrained_S_all       1.030
_refine_ls_shift/su_max           0.014
_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
C1 C 1.2951(8) -0.5198(7) 0.7633(2) 0.108(2) Uani 1 1 d . . .
H1A H 1.2014 -0.4559 0.7627 0.129 Uiso 1 1 calc R . .
H1B H 1.3254 -0.5257 0.7242 0.129 Uiso 1 1 calc R . .
C2 C 1.2629(7) -0.6388(7) 0.7906(2) 0.0997(19) Uani 1 1 d . . .
H2A H 1.3577 -0.7016 0.7919 0.120 Uiso 1 1 calc R . .
H2B H 1.1919 -0.6621 0.7668 0.120 Uiso 1 1 calc R . .
C3 C 1.2613(5) -0.5371(4) 0.88808(17) 0.0600(10) Uani 1 1 d . . .
C4 C 1.3619(5) -0.4702(4) 0.86529(18) 0.0668(11) Uani 1 1 d . . .
C5 C 1.3024(5) -0.4070(4) 0.96394(16) 0.0559(10) Uani 1 1 d . . .
C6 C 1.2972(5) -0.3541(4) 1.01134(16) 0.0566(10) Uani 1 1 d . . .
C7 C 1.3313(5) -0.2148(4) 1.08382(16) 0.0542(9) Uani 1 1 d . . .
C8 C 1.2203(5) -0.2735(4) 1.10596(16) 0.0597(10) Uani 1 1 d . . .
C9 C 1.2524(8) -0.2025(8) 1.2067(2) 0.127(3) Uani 1 1 d . . .
H9A H 1.1956 -0.1669 1.2377 0.152 Uiso 1 1 calc R . .
H9B H 1.3271 -0.2753 1.2239 0.152 Uiso 1 1 calc R . .
C10 C 1.3304(8) -0.1200(7) 1.1813(2) 0.116(2) Uani 1 1 d . . .
H10A H 1.4137 -0.1246 1.2070 0.139 Uiso 1 1 calc R . .
H10B H 1.2628 -0.0387 1.1817 0.139 Uiso 1 1 calc R . .
S1 S 1.4450(2) -0.47012(17) 0.79767(6) 0.1085(6) Uani 1 1 d . . .
S2 S 1.1857(2) -0.64509(15) 0.85973(6) 0.0990(5) Uani 1 1 d . . .
S3 S 1.19302(15) -0.51523(12) 0.95534(5) 0.0720(3) Uani 1 1 d . . .
S4 S 1.41567(15) -0.36964(13) 0.90574(5) 0.0735(3) Uani 1 1 d . . .
S5 S 1.41094(13) -0.24943(12) 1.01920(5) 0.0668(3) Uani 1 1 d . . .
S6 S 1.17508(17) -0.38280(12) 1.06830(5) 0.0789(4) Uani 1 1 d . . .
S7 S 1.12094(18) -0.25879(15) 1.16949(5) 0.0926(5) Uani 1 1 d . . .
S8 S 1.41394(15) -0.11127(12) 1.11297(5) 0.0716(3) Uani 1 1 d . . .
C11 C 0.9871(4) -0.0362(4) 0.98071(15) 0.0522(9) Uani 1 1 d . . .
C12 C 0.8781(4) -0.1787(4) 0.92675(16) 0.0518(9) Uani 1 1 d . . .
C13 C 0.9945(4) -0.1462(4) 0.89433(15) 0.0503(9) Uani 1 1 d . . .
C14 C 0.9277(7) -0.2877(7) 0.8193(3) 0.113(2) Uani 1 1 d . . .
H14A H 0.9228 -0.2893 0.7789 0.136 Uiso 1 1 calc R . .
H14B H 0.9791 -0.3710 0.8369 0.136 Uiso 1 1 calc R . .
C15 C 0.7756(6) -0.2681(6) 0.8399(2) 0.0859(16) Uani 1 1 d . . .
H15A H 0.7284 -0.3326 0.8299 0.103 Uiso 1 1 calc R . .
H15B H 0.7201 -0.1882 0.8201 0.103 Uiso 1 1 calc R . .
S11 S 1.09552(12) -0.04936(11) 0.91974(4) 0.0587(3) Uani 1 1 d . . .
S12 S 0.84474(13) -0.12111(11) 0.99067(4) 0.0627(3) Uani 1 1 d . . .
S13 S 0.74936(16) -0.26830(13) 0.91382(5) 0.0779(4) Uani 1 1 d . . .
S14 S 1.04996(13) -0.18429(13) 0.82740(5) 0.0697(3) Uani 1 1 d . . .
C21 C 1.3366(4) -0.0583(3) 0.62828(17) 0.0469(8) Uani 1 1 d . . .
H21 H 1.3624 -0.0763 0.6666 0.056 Uiso 1 1 calc R . .
C22 C 1.4112(4) -0.1410(3) 0.59251(19) 0.0511(9) Uani 1 1 d . . .
C23 C 1.3734(4) -0.1168(3) 0.53590(17) 0.0500(9) Uani 1 1 d . . .
C24 C 1.2598(4) -0.0085(3) 0.51557(15) 0.0426(8) Uani 1 1 d . . .
C25 C 1.1928(3) 0.0684(3) 0.55483(14) 0.0362(7) Uani 1 1 d . . .
C26 C 1.0804(3) 0.1799(3) 0.53681(13) 0.0350(7) Uani 1 1 d . . .
C27 C 1.0313(4) 0.2141(3) 0.48018(13) 0.0397(7) Uani 1 1 d . . .
C28 C 0.9178(4) 0.3248(3) 0.46509(14) 0.0446(8) Uani 1 1 d . . .
C29 C 0.8617(4) 0.3947(3) 0.50728(15) 0.0422(8) Uani 1 1 d . . .
C30 C 0.9179(4) 0.3536(3) 0.56250(14) 0.0406(7) Uani 1 1 d . . .
H30 H 0.8784 0.4013 0.5903 0.049 Uiso 1 1 calc R . .
C31 C 1.2090(5) 0.0282(4) 0.45850(16) 0.0547(10) Uani 1 1 d . . .
H31 H 1.2513 -0.0219 0.4318 0.066 Uiso 1 1 calc R . .
C32 C 1.1020(5) 0.1324(4) 0.44141(15) 0.0549(10) Uani 1 1 d . . .
H32 H 1.0729 0.1522 0.4034 0.066 Uiso 1 1 calc R . .
C33 C 1.5301(5) -0.2538(4) 0.6195(2) 0.0718(13) Uani 1 1 d . . .
H33A H 1.5006 -0.3294 0.6141 0.108 Uiso 1 1 calc R . .
H33B H 1.5362 -0.2527 0.6595 0.108 Uiso 1 1 calc R . .
H33C H 1.6284 -0.2506 0.6020 0.108 Uiso 1 1 calc R . .
C34 C 1.4513(5) -0.2018(4) 0.4952(2) 0.0732(13) Uani 1 1 d . . .
H34A H 1.5521 -0.1864 0.4860 0.110 Uiso 1 1 calc R . .
H34B H 1.3918 -0.1852 0.4611 0.110 Uiso 1 1 calc R . .
H34C H 1.4594 -0.2877 0.5127 0.110 Uiso 1 1 calc R . .
C35 C 0.8611(5) 0.3658(4) 0.40501(16) 0.0627(11) Uani 1 1 d . . .
H35A H 0.7686 0.4293 0.4043 0.094 Uiso 1 1 calc R . .
H35B H 0.8404 0.2953 0.3906 0.094 Uiso 1 1 calc R . .
H35C H 0.9380 0.3991 0.3817 0.094 Uiso 1 1 calc R . .
C36 C 0.7403(4) 0.5141(4) 0.49723(18) 0.0582(10) Uani 1 1 d . . .
H36A H 0.7804 0.5775 0.4724 0.087 Uiso 1 1 calc R . .
H36B H 0.7109 0.5418 0.5329 0.087 Uiso 1 1 calc R . .
H36C H 0.6522 0.4989 0.4800 0.087 Uiso 1 1 calc R . .
C41 C 0.8505(5) 0.0295(4) 0.68140(15) 0.0504(9) Uani 1 1 d . . .
C42 C 0.9272(4) 0.4175(3) 0.69781(14) 0.0452(8) Uani 1 1 d . . .
C43 C 1.2856(4) 0.0264(3) 0.76782(15) 0.0456(8) Uani 1 1 d . . .
C44 C 1.3972(4) 0.3065(3) 0.63969(14) 0.0448(8) Uani 1 1 d . . .
N21 N 1.2316(3) 0.0439(2) 0.61066(11) 0.0375(6) Uani 1 1 d . . .
N22 N 1.0242(3) 0.2504(2) 0.57752(11) 0.0352(6) Uani 1 1 d . . .
N41 N 0.9491(3) 0.0831(3) 0.67131(12) 0.0480(7) Uani 1 1 d . . .
N42 N 0.9953(3) 0.3201(3) 0.69046(12) 0.0474(7) Uani 1 1 d . . .
N43 N 1.2163(4) 0.0875(3) 0.72935(13) 0.0532(8) Uani 1 1 d . . .
N44 N 1.2888(3) 0.2657(3) 0.63978(13) 0.0465(7) Uani 1 1 d . . .
S41 S 0.71172(18) -0.04339(16) 0.69498(6) 0.0990(5) Uani 1 1 d . . .
S42 S 0.83122(15) 0.55351(11) 0.70735(6) 0.0786(4) Uani 1 1 d . . .
S43 S 1.38006(13) -0.06006(13) 0.82144(5) 0.0731(3) Uani 1 1 d . . .
S44 S 1.54544(13) 0.36862(13) 0.63920(6) 0.0758(4) Uani 1 1 d . . .
Cr1 Cr 1.11631(6) 0.17663(5) 0.65741(2) 0.03637(14) 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
C1 C2 1.448(8) . ?
C1 S1 1.824(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 S2 1.756(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.326(6) . ?
C3 S3 1.730(4) . ?
C3 S2 1.733(4) . ?
C4 S4 1.743(4) . ?
C4 S1 1.747(4) . ?
C5 C6 1.354(5) . ?
C5 S4 1.728(4) . ?
C5 S3 1.742(4) . ?
C6 S5 1.734(4) . ?
C6 S6 1.734(4) . ?
C7 C8 1.340(6) . ?
C7 S5 1.738(4) . ?
C7 S8 1.739(4) . ?
C8 S7 1.737(4) . ?
C8 S6 1.746(4) . ?
C9 C10 1.318(7) . ?
C9 S7 1.773(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 S8 1.760(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C11 1.376(7) 2_757 ?
C11 S12 1.721(4) . ?
C11 S11 1.722(4) . ?
C12 C13 1.343(5) . ?
C12 S13 1.739(4) . ?
C12 S12 1.742(4) . ?
C13 S11 1.737(4) . ?
C13 S14 1.746(4) . ?
C14 C15 1.408(7) . ?
C14 S14 1.780(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 S13 1.769(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C21 N21 1.321(4) . ?
C21 C22 1.403(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.373(6) . ?
C22 C33 1.520(5) . ?
C23 C24 1.421(5) . ?
C23 C34 1.511(5) . ?
C24 C25 1.402(4) . ?
C24 C31 1.417(5) . ?
C25 N21 1.358(4) . ?
C25 C26 1.427(4) . ?
C26 N22 1.362(4) . ?
C26 C27 1.402(4) . ?
C27 C28 1.415(5) . ?
C27 C32 1.436(5) . ?
C28 C29 1.386(5) . ?
C28 C35 1.502(5) . ?
C29 C30 1.395(5) . ?
C29 C36 1.508(5) . ?
C30 N22 1.324(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.344(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C41 N41 1.158(4) . ?
C41 S41 1.611(4) . ?
C42 N42 1.156(4) . ?
C42 S42 1.612(4) . ?
C43 N43 1.156(5) . ?
C43 S43 1.609(4) . ?
C44 N44 1.152(4) . ?
C44 S44 1.615(4) . ?
N21 Cr1 2.068(3) . ?
N22 Cr1 2.070(3) . ?
N41 Cr1 1.978(3) . ?
N42 Cr1 1.982(3) . ?
N43 Cr1 1.971(3) . ?
N44 Cr1 1.993(3) . ?
 
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
C2 C1 S1 114.3(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 116.7(4) . . ?
C1 C2 H2A 108.1 . . ?
S2 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
S2 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C4 C3 S3 116.8(3) . . ?
C4 C3 S2 129.0(3) . . ?
S3 C3 S2 114.2(3) . . ?
C3 C4 S4 117.5(3) . . ?
C3 C4 S1 126.5(3) . . ?
S4 C4 S1 116.0(3) . . ?
C6 C5 S4 122.6(3) . . ?
C6 C5 S3 123.4(3) . . ?
S4 C5 S3 114.0(2) . . ?
C5 C6 S5 122.2(3) . . ?
C5 C6 S6 123.2(3) . . ?
S5 C6 S6 114.5(2) . . ?
C8 C7 S5 117.3(3) . . ?
C8 C7 S8 128.2(3) . . ?
S5 C7 S8 114.4(2) . . ?
C7 C8 S7 127.7(3) . . ?
C7 C8 S6 116.5(3) . . ?
S7 C8 S6 115.7(2) . . ?
C10 C9 S7 122.2(5) . . ?
C10 C9 H9A 106.8 . . ?
S7 C9 H9A 106.8 . . ?
C10 C9 H9B 106.8 . . ?
S7 C9 H9B 106.8 . . ?
H9A C9 H9B 106.6 . . ?
C9 C10 S8 127.8(4) . . ?
C9 C10 H10A 105.4 . . ?
S8 C10 H10A 105.4 . . ?
C9 C10 H10B 105.4 . . ?
S8 C10 H10B 105.4 . . ?
H10A C10 H10B 106.0 . . ?
C4 S1 C1 98.3(3) . . ?
C3 S2 C2 104.0(3) . . ?
C3 S3 C5 96.1(2) . . ?
C5 S4 C4 95.6(2) . . ?
C6 S5 C7 95.69(19) . . ?
C6 S6 C8 95.71(19) . . ?
C8 S7 C9 100.5(2) . . ?
C7 S8 C10 101.6(2) . . ?
C11 C11 S12 122.1(4) 2_757 . ?
C11 C11 S11 122.5(4) 2_757 . ?
S12 C11 S11 115.5(2) . . ?
C13 C12 S13 129.5(3) . . ?
C13 C12 S12 116.8(3) . . ?
S13 C12 S12 113.8(2) . . ?
C12 C13 S11 116.9(3) . . ?
C12 C13 S14 127.1(3) . . ?
S11 C13 S14 116.0(2) . . ?
C15 C14 S14 121.3(4) . . ?
C15 C14 H14A 107.0 . . ?
S14 C14 H14A 107.0 . . ?
C15 C14 H14B 107.0 . . ?
S14 C14 H14B 107.0 . . ?
H14A C14 H14B 106.7 . . ?
C14 C15 S13 117.1(4) . . ?
C14 C15 H15A 108.0 . . ?
S13 C15 H15A 108.0 . . ?
C14 C15 H15B 108.0 . . ?
S13 C15 H15B 108.0 . . ?
H15A C15 H15B 107.3 . . ?
C11 S11 C13 95.46(18) . . ?
C11 S12 C12 95.34(18) . . ?
C12 S13 C15 101.3(2) . . ?
C13 S14 C14 101.6(2) . . ?
N21 C21 C22 123.8(3) . . ?
N21 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 C33 123.8(3) . . ?
C21 C22 C33 117.2(4) . . ?
C22 C23 C24 118.7(3) . . ?
C22 C23 C34 121.4(4) . . ?
C24 C23 C34 119.9(4) . . ?
C25 C24 C31 117.3(3) . . ?
C25 C24 C23 117.7(3) . . ?
C31 C24 C23 125.0(3) . . ?
N21 C25 C24 123.1(3) . . ?
N21 C25 C26 116.5(3) . . ?
C24 C25 C26 120.4(3) . . ?
N22 C26 C27 122.3(3) . . ?
N22 C26 C25 116.4(3) . . ?
C27 C26 C25 121.4(3) . . ?
C26 C27 C28 118.7(3) . . ?
C26 C27 C32 116.5(3) . . ?
C28 C27 C32 124.8(3) . . ?
C29 C28 C27 118.0(3) . . ?
C29 C28 C35 121.1(3) . . ?
C27 C28 C35 120.9(3) . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 C36 123.6(3) . . ?
C30 C29 C36 117.1(3) . . ?
N22 C30 C29 123.7(3) . . ?
N22 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
C32 C31 C24 122.6(3) . . ?
C32 C31 H31 118.7 . . ?
C24 C31 H31 118.7 . . ?
C31 C32 C27 121.9(3) . . ?
C31 C32 H32 119.1 . . ?
C27 C32 H32 119.1 . . ?
C22 C33 H33A 109.5 . . ?
C22 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C22 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C34 H34A 109.5 . . ?
C23 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C23 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 H35A 109.5 . . ?
C28 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C28 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N41 C41 S41 179.2(4) . . ?
N42 C42 S42 179.3(3) . . ?
N43 C43 S43 179.1(3) . . ?
N44 C44 S44 178.0(3) . . ?
C21 N21 C25 117.7(3) . . ?
C21 N21 Cr1 128.3(2) . . ?
C25 N21 Cr1 114.0(2) . . ?
C30 N22 C26 118.0(3) . . ?
C30 N22 Cr1 128.1(2) . . ?
C26 N22 Cr1 113.9(2) . . ?
C41 N41 Cr1 177.5(3) . . ?
C42 N42 Cr1 165.0(3) . . ?
C43 N43 Cr1 172.2(3) . . ?
C44 N44 Cr1 167.2(3) . . ?
N43 Cr1 N41 91.10(13) . . ?
N43 Cr1 N42 95.25(13) . . ?
N41 Cr1 N42 92.36(12) . . ?
N43 Cr1 N44 90.09(13) . . ?
N41 Cr1 N44 176.76(12) . . ?
N42 Cr1 N44 90.54(12) . . ?
N43 Cr1 N21 93.64(12) . . ?
N41 Cr1 N21 89.10(11) . . ?
N42 Cr1 N21 170.96(12) . . ?
N44 Cr1 N21 87.81(11) . . ?
N43 Cr1 N22 172.78(12) . . ?
N41 Cr1 N22 87.78(11) . . ?
N42 Cr1 N22 91.93(11) . . ?
N44 Cr1 N22 90.67(11) . . ?
N21 Cr1 N22 79.21(10) . . ?
 
_diffrn_measured_fraction_theta_max    0.992
_diffrn_reflns_theta_full              27.45
_diffrn_measured_fraction_theta_full   0.992
_refine_diff_density_max    0.953
_refine_diff_density_min   -0.521
_refine_diff_density_rms    0.073
