data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. Craig Matthews
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C30 H54 Co2 F12 N20 O16 S4'
_chemical_formula_weight          1425.03
 
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'
 'F'  'F'   0.0171   0.0103
 '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'
 'Co'  'Co'   0.3494   0.9721
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    C2/c
_symmetry_space_group_name_hall   '-C 2yc'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    18.8487(4)
_cell_length_b                    17.6656(4)
_cell_length_c                    17.0546(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  104.0540(10)
_cell_angle_gamma                 90.00
_cell_volume                      5508.8(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     6465
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Slab
_exptl_crystal_colour             'Dark Pink'
_exptl_crystal_size_max           0.22
_exptl_crystal_size_mid           0.06
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.718
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2912
_exptl_absorpt_coefficient_mu     0.875
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8307
_exptl_absorpt_correction_T_max   0.9827
_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             35727
_diffrn_reflns_av_R_equivalents   0.1399
_diffrn_reflns_av_sigmaI/netI     0.0796
_diffrn_reflns_limit_h_min        -24
_diffrn_reflns_limit_h_max        24
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          3.16
_diffrn_reflns_theta_max          27.46
_reflns_number_total              6299
_reflns_number_gt                 4660
_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)+(0.0444P)²+15.5185P] 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      SHELXL
_refine_ls_extinction_coef        0.00104(15)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          6299
_refine_ls_number_parameters      460
_refine_ls_number_restraints      57
_refine_ls_R_factor_all           0.0822
_refine_ls_R_factor_gt            0.0549
_refine_ls_wR_factor_ref          0.1389
_refine_ls_wR_factor_gt           0.1233
_refine_ls_goodness_of_fit_ref    1.024
_refine_ls_restrained_S_all       1.022
_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
Co1 Co 0.42104(2) 0.22300(2) 0.66644(2) 0.02191(14) Uani 1 1 d . . .
C1 C 0.2782(2) 0.0591(2) 0.7309(3) 0.0476(10) Uani 1 1 d . . .
H1A H 0.2495 0.0888 0.7608 0.071 Uiso 1 1 calc R . .
H1B H 0.2974 0.0138 0.7620 0.071 Uiso 1 1 calc R . .
H1C H 0.2470 0.0441 0.6785 0.071 Uiso 1 1 calc R . .
C2 C 0.34027(19) 0.10581(19) 0.7180(2) 0.0298(7) Uani 1 1 d . . .
C3 C 0.41714(19) 0.08782(18) 0.7551(2) 0.0300(7) Uani 1 1 d . . .
C4 C 0.4384(2) 0.0265(2) 0.8162(2) 0.0414(9) Uani 1 1 d . . .
H4A H 0.4273 -0.0228 0.7897 0.062 Uiso 1 1 calc R . .
H4B H 0.4109 0.0321 0.8578 0.062 Uiso 1 1 calc R . .
H4C H 0.4909 0.0298 0.8413 0.062 Uiso 1 1 calc R . .
N1 N 0.26369(16) 0.1891(2) 0.6334(2) 0.0428(8) Uani 1 1 d . . .
H1D H 0.2253 0.1618 0.6360 0.051 Uiso 1 1 calc R . .
H1E H 0.2581 0.2306 0.6041 0.051 Uiso 1 1 calc R . .
N2 N 0.33134(15) 0.16710(16) 0.67450(16) 0.0282(6) Uani 1 1 d . . .
N3 N 0.46265(15) 0.13079(16) 0.73025(16) 0.0279(6) Uani 1 1 d . . .
C11 C 0.5037(2) 0.1588(2) 0.4631(2) 0.0390(9) Uani 1 1 d . . .
H11A H 0.4863 0.1065 0.4545 0.058 Uiso 1 1 calc R . .
H11B H 0.5563 0.1604 0.4664 0.058 Uiso 1 1 calc R . .
H11C H 0.4778 0.1904 0.4179 0.058 Uiso 1 1 calc R . .
C12 C 0.48976(16) 0.18807(18) 0.53993(19) 0.0233(7) Uani 1 1 d . . .
C13 C 0.54534(17) 0.22479(18) 0.60278(19) 0.0242(7) Uani 1 1 d . . .
C14 C 0.62380(18) 0.2256(2) 0.5989(2) 0.0348(8) Uani 1 1 d . . .
H14A H 0.6295 0.2585 0.5546 0.052 Uiso 1 1 calc R . .
H14B H 0.6391 0.1740 0.5894 0.052 Uiso 1 1 calc R . .
H14C H 0.6542 0.2446 0.6501 0.052 Uiso 1 1 calc R . .
N11 N 0.36703(15) 0.15846(17) 0.50209(18) 0.0330(7) Uani 1 1 d . . .
H11D H 0.3710 0.1460 0.4534 0.040 Uiso 1 1 calc R . .
H11E H 0.3244 0.1550 0.5144 0.040 Uiso 1 1 calc R . .
N12 N 0.42638(13) 0.18289(15) 0.55797(16) 0.0236(6) Uani 1 1 d . . .
N13 N 0.52093(14) 0.25467(15) 0.66040(16) 0.0248(6) Uani 1 1 d . . .
C21 C 0.33228(19) 0.44746(19) 0.6629(2) 0.0377(9) Uani 1 1 d . . .
H21A H 0.3493 0.4737 0.6203 0.057 Uiso 1 1 calc R . .
H21B H 0.3426 0.4787 0.7119 0.057 Uiso 1 1 calc R . .
H21C H 0.2795 0.4386 0.6449 0.057 Uiso 1 1 calc R . .
C22 C 0.37103(16) 0.37336(17) 0.6808(2) 0.0249(7) Uani 1 1 d . . .
C23 C 0.41340(16) 0.35181(18) 0.7623(2) 0.0251(7) Uani 1 1 d . . .
C24 C 0.4346(2) 0.4094(2) 0.8272(2) 0.0451(10) Uani 1 1 d . . .
H24A H 0.3924 0.4214 0.8490 0.068 Uiso 1 1 calc R . .
H24B H 0.4512 0.4555 0.8049 0.068 Uiso 1 1 calc R . .
H24C H 0.4743 0.3895 0.8705 0.068 Uiso 1 1 calc R . .
N21 N 0.32741(15) 0.33131(18) 0.55093(17) 0.0327(7) Uani 1 1 d . . .
H21D H 0.3007 0.3725 0.5386 0.039 Uiso 1 1 calc R . .
H21E H 0.3265 0.2963 0.5140 0.039 Uiso 1 1 calc R . .
N22 N 0.36992(13) 0.32184(16) 0.62684(16) 0.0250(6) Uani 1 1 d . . .
N23 N 0.43048(14) 0.28119(15) 0.76932(16) 0.0263(6) Uani 1 1 d . . .
C31 C 0.3742(4) 0.2079(3) 0.2133(3) 0.0846(19) Uani 1 1 d . . .
H31A H 0.3858 0.1681 0.1784 0.127 Uiso 1 1 calc R . .
H31B H 0.4194 0.2252 0.2508 0.127 Uiso 1 1 calc R . .
H31C H 0.3510 0.2505 0.1801 0.127 Uiso 1 1 calc R . .
N31 N 0.3242(2) 0.1778(2) 0.2594(2) 0.0531(10) Uani 1 1 d . . .
O31 O 0.34716(17) 0.13322(17) 0.31252(19) 0.0570(8) Uani 1 1 d . . .
O32 O 0.2621(2) 0.1998(3) 0.2423(3) 0.1151(19) Uani 1 1 d . . .
C41 C 0.2486(2) 0.1055(2) 0.0244(3) 0.0467(10) Uani 1 1 d D . .
O41 O 0.26912(12) -0.03756(13) 0.03010(15) 0.0340(6) Uani 1 1 d D . .
O42 O 0.34306(16) 0.03958(16) -0.03693(17) 0.0476(7) Uani 1 1 d D . .
O43 O 0.36425(15) 0.04244(15) 0.10926(17) 0.0466(7) Uani 1 1 d D . .
F41 F 0.21470(17) 0.10236(16) 0.0848(2) 0.0872(11) Uani 1 1 d D . .
F42 F 0.19872(16) 0.10384(16) -0.0440(2) 0.0965(12) Uani 1 1 d D . .
F43 F 0.28063(14) 0.17326(12) 0.02975(16) 0.0539(6) Uani 1 1 d D . .
S41 S 0.31404(4) 0.02903(5) 0.03267(5) 0.0296(2) Uani 1 1 d D . .
C51A C 0.4990(4) 0.3839(4) 0.3534(5) 0.050(2) Uani 0.500(3) 1 d PD A 1
O51A O 0.4848(4) 0.3505(3) 0.4926(3) 0.0537(17) Uani 0.500(3) 1 d PD A 1
O52A O 0.3881(5) 0.3104(6) 0.3788(5) 0.038(2) Uani 0.500(3) 1 d PD A 1
O53A O 0.4003(3) 0.4428(3) 0.4172(4) 0.0433(14) Uani 0.500(3) 1 d PD A 1
F51A F 0.5457(6) 0.4391(6) 0.3795(8) 0.056(3) Uani 0.500(3) 1 d PD A 1
F52A F 0.5359(3) 0.3214(3) 0.3484(3) 0.0475(13) Uani 0.500(3) 1 d PD A 1
F53A F 0.4609(3) 0.4036(3) 0.2766(3) 0.0647(16) Uani 0.500(3) 1 d PD A 1
S51A S 0.43428(10) 0.37248(11) 0.41492(13) 0.0325(6) Uani 0.500(3) 1 d PD A 1
C51B C 0.4931(4) 0.4070(4) 0.4384(4) 0.0417(19) Uani 0.500(3) 1 d PD A 2
O51B O 0.4880(4) 0.3000(3) 0.3380(4) 0.0446(14) Uani 0.500(3) 1 d PD A 2
O52B O 0.3922(3) 0.3973(3) 0.3058(3) 0.0441(15) Uani 0.500(3) 1 d PD A 2
O53B O 0.3950(6) 0.3038(7) 0.4136(5) 0.045(2) Uani 0.500(3) 1 d PD A 2
F51B F 0.5332(5) 0.4519(5) 0.4034(7) 0.050(2) Uani 0.500(3) 1 d PD A 2
F52B F 0.5394(3) 0.3661(3) 0.4934(3) 0.0546(14) Uani 0.500(3) 1 d PD A 2
F53B F 0.4515(3) 0.4522(3) 0.4737(3) 0.0600(15) Uani 0.500(3) 1 d PD A 2
S51B S 0.43441(10) 0.34638(12) 0.36479(14) 0.0364(6) Uani 0.500(3) 1 d PD A 2
 
 
_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
Co1 N13 1.991(3) . ?
Co1 N2 1.991(3) . ?
Co1 N23 2.004(3) . ?
Co1 N12 2.006(3) . ?
Co1 N3 2.010(3) . ?
Co1 N22 2.029(3) . ?
C1 C2 1.490(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N2 1.300(4) . ?
C2 C3 1.468(5) . ?
C3 N3 1.292(4) . ?
C3 C4 1.489(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N1 N2 1.354(4) . ?
N1 H1D 0.8800 . ?
N1 H1E 0.8800 . ?
N3 N3 1.406(5) 2_656 ?
C11 C12 1.490(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N12 1.307(4) . ?
C12 C13 1.457(4) . ?
C13 N13 1.294(4) . ?
C13 C14 1.497(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N11 N12 1.352(4) . ?
N11 H11D 0.8800 . ?
N11 H11E 0.8800 . ?
N13 N23 1.401(4) 2_656 ?
C21 C22 1.494(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N22 1.291(4) . ?
C22 C23 1.475(5) . ?
C23 N23 1.287(4) . ?
C23 C24 1.485(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N21 N22 1.357(4) . ?
N21 H21D 0.8800 . ?
N21 H21E 0.8800 . ?
N23 N13 1.401(4) 2_656 ?
C31 N31 1.465(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N31 O31 1.200(5) . ?
N31 O32 1.201(5) . ?
C41 F42 1.308(5) . ?
C41 F43 1.333(4) . ?
C41 F41 1.339(5) . ?
C41 S41 1.812(4) . ?
O41 S41 1.444(2) . ?
O42 S41 1.435(3) . ?
O43 S41 1.434(3) . ?
C51A F51A 1.317(11) . ?
C51A F52A 1.318(8) . ?
C51A F53A 1.376(9) . ?
C51A S51A 1.803(7) . ?
O51A S51A 1.483(6) . ?
O52A S51A 1.442(9) . ?
O53A S51A 1.402(5) . ?
C51B F52B 1.329(8) . ?
C51B F51B 1.333(10) . ?
C51B F53B 1.357(8) . ?
C51B S51B 1.808(7) . ?
O51B S51B 1.458(6) . ?
O52B S51B 1.437(5) . ?
O53B S51B 1.452(8) . ?
 
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
N13 Co1 N2 166.54(11) . . ?
N13 Co1 N23 90.98(11) . . ?
N2 Co1 N23 95.18(11) . . ?
N13 Co1 N12 77.98(10) . . ?
N2 Co1 N12 97.01(11) . . ?
N23 Co1 N12 167.15(11) . . ?
N13 Co1 N3 90.36(11) . . ?
N2 Co1 N3 77.69(11) . . ?
N23 Co1 N3 90.09(11) . . ?
N12 Co1 N3 96.48(11) . . ?
N13 Co1 N22 96.86(10) . . ?
N2 Co1 N22 96.15(11) . . ?
N23 Co1 N22 77.52(11) . . ?
N12 Co1 N22 97.07(11) . . ?
N3 Co1 N22 165.71(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 113.8(3) . . ?
N2 C2 C1 123.2(3) . . ?
C3 C2 C1 122.9(3) . . ?
N3 C3 C2 113.3(3) . . ?
N3 C3 C4 124.7(3) . . ?
C2 C3 C4 121.9(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 N1 H1D 120.0 . . ?
N2 N1 H1E 120.0 . . ?
H1D N1 H1E 120.0 . . ?
C2 N2 N1 120.6(3) . . ?
C2 N2 Co1 117.3(2) . . ?
N1 N2 Co1 122.1(2) . . ?
C3 N3 N3 120.7(3) . 2_656 ?
C3 N3 Co1 116.8(2) . . ?
N3 N3 Co1 118.24(13) 2_656 . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N12 C12 C13 113.1(3) . . ?
N12 C12 C11 123.3(3) . . ?
C13 C12 C11 123.5(3) . . ?
N13 C13 C12 114.6(3) . . ?
N13 C13 C14 124.6(3) . . ?
C12 C13 C14 120.9(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N12 N11 H11D 120.0 . . ?
N12 N11 H11E 120.0 . . ?
H11D N11 H11E 120.0 . . ?
C12 N12 N11 120.2(3) . . ?
C12 N12 Co1 116.5(2) . . ?
N11 N12 Co1 123.0(2) . . ?
C13 N13 N23 120.5(3) . 2_656 ?
C13 N13 Co1 116.1(2) . . ?
N23 N13 Co1 118.7(2) 2_656 . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N22 C22 C23 113.7(3) . . ?
N22 C22 C21 123.4(3) . . ?
C23 C22 C21 123.0(3) . . ?
N23 C23 C22 113.8(3) . . ?
N23 C23 C24 125.4(3) . . ?
C22 C23 C24 120.8(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N22 N21 H21D 120.0 . . ?
N22 N21 H21E 120.0 . . ?
H21D N21 H21E 120.0 . . ?
C22 N22 N21 119.8(3) . . ?
C22 N22 Co1 116.4(2) . . ?
N21 N22 Co1 123.1(2) . . ?
C23 N23 N13 120.0(3) . 2_656 ?
C23 N23 Co1 116.7(2) . . ?
N13 N23 Co1 118.6(2) 2_656 . ?
N31 C31 H31A 109.5 . . ?
N31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N31 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O31 N31 O32 123.1(5) . . ?
O31 N31 C31 118.9(4) . . ?
O32 N31 C31 118.1(5) . . ?
F42 C41 F43 107.3(4) . . ?
F42 C41 F41 108.1(4) . . ?
F43 C41 F41 106.1(3) . . ?
F42 C41 S41 112.4(3) . . ?
F43 C41 S41 112.1(3) . . ?
F41 C41 S41 110.6(3) . . ?
O43 S41 O42 115.61(18) . . ?
O43 S41 O41 114.49(16) . . ?
O42 S41 O41 114.79(16) . . ?
O43 S41 C41 103.53(18) . . ?
O42 S41 C41 103.16(19) . . ?
O41 S41 C41 102.84(16) . . ?
F51A C51A F52A 108.8(7) . . ?
F51A C51A F53A 106.7(8) . . ?
F52A C51A F53A 108.1(7) . . ?
F51A C51A S51A 112.1(6) . . ?
F52A C51A S51A 112.7(5) . . ?
F53A C51A S51A 108.2(5) . . ?
O53A S51A O52A 117.0(5) . . ?
O53A S51A O51A 113.9(4) . . ?
O52A S51A O51A 111.9(5) . . ?
O53A S51A C51A 107.2(3) . . ?
O52A S51A C51A 105.0(5) . . ?
O51A S51A C51A 99.8(4) . . ?
F52B C51B F51B 107.0(7) . . ?
F52B C51B F53B 110.9(6) . . ?
F51B C51B F53B 107.5(7) . . ?
F52B C51B S51B 110.7(5) . . ?
F51B C51B S51B 111.1(7) . . ?
F53B C51B S51B 109.6(5) . . ?
O52B S51B O53B 116.9(5) . . ?
O52B S51B O51B 116.1(4) . . ?
O53B S51B O51B 112.2(6) . . ?
O52B S51B C51B 104.8(3) . . ?
O53B S51B C51B 102.8(5) . . ?
O51B S51B C51B 101.4(4) . . ?
 
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
N1 H1D O52A  0.88 2.15 2.818(10) 132.5 7_556
N1 H1D O53B  0.88 2.30 2.905(12) 125.9 7_556
N11 H11D O31  0.88 2.35 3.194(4) 162.2 .
N11 H11E O41  0.88 2.37 2.937(4) 122.7 6_556
N21 H21D O41  0.88 2.21 3.060(4) 162.4 4
N21 H21E O53B  0.88 2.39 2.965(10) 123.7 .
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              27.46
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.880
_refine_diff_density_min   -0.608
_refine_diff_density_rms    0.106
