 
data_pnma
 
_audit_creation_method            'SHELXL-2017/1'
_shelx_SHELXL_version_number      '2017/1'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C20 H32 B2 Co2 S7'
_chemical_formula_sum
 'C20 H32 B2 Co2 S7' 
_chemical_formula_weight          636.35

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'
 'B'  'B'   0.0013   0.0007
 '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'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            62
_space_group_name_H-M_alt         'P n m a'
_space_group_name_Hall            '-P 2ac 2n'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 '-x-1/2, y-1/2, z-1/2'
 'x, -y-1/2, z'
 
_cell_length_a                    21.4166(9)
_cell_length_b                    13.9413(7)
_cell_length_c                    9.0844(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2712.4(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     298(2)
_cell_measurement_reflns_used     6328
_cell_measurement_theta_min       2.8
_cell_measurement_theta_max       22.4
 
_exptl_crystal_description        block
_exptl_crystal_colour             brown
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.558          
_exptl_crystal_F_000              1312
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.150
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     1.771
_shelx_estimated_absorpt_T_min    0.777
_shelx_estimated_absorpt_T_max    0.843
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.61
_exptl_absorpt_correction_T_max   0.75
_exptl_absorpt_process_details    'SADABS (Bruker, 2012)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       298(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Sealed tube'
_diffrn_measurement_device_type   
'Bruker Kappa Apex2 CCD Diffractometer'
_diffrn_measurement_method        'ω and φ scan'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             17939
_diffrn_reflns_av_unetI/netI      0.0390
_diffrn_reflns_av_R_equivalents   0.0618
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_h_max        25
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          2.398
_diffrn_reflns_theta_max          24.768
_diffrn_reflns_theta_full         24.768
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              2431
_reflns_number_gt                 1761
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'APEX2 (Bruker, 2004)'
_computing_cell_refinement        'APEX2/SAINT (Bruker, 2004)' 
_computing_data_reduction         'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution     'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement   'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics     
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material   'SHELXL-2017/1 (Sheldrick, 2017)'

_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0224P)²+6.2952P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          2431
_refine_ls_number_parameters      297
_refine_ls_number_restraints      461
_refine_ls_R_factor_all           0.0719
_refine_ls_R_factor_gt            0.0468
_refine_ls_wR_factor_ref          0.0997
_refine_ls_wR_factor_gt           0.0886
_refine_ls_goodness_of_fit_ref    1.039
_refine_ls_restrained_S_all       1.047
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.5148(8) 0.1975(11) 0.1801(15) 0.058(4) Uani 0.5 1 d D U P A -1
C2 C 0.4817(11) 0.1984(14) 0.3124(19) 0.063(4) Uani 0.5 1 d D U P A -1
C3 C 0.4736(10) 0.2948(13) 0.3507(16) 0.051(3) Uani 0.5 1 d D U P A -1
C4 C 0.5033(5) 0.3546(7) 0.2419(11) 0.054(2) Uani 0.5 1 d D U P A -1
C5 C 0.5261(7) 0.2932(10) 0.1312(13) 0.048(3) Uani 0.5 1 d D U P A -1
C6 C 0.5331(5) 0.1089(8) 0.1010(14) 0.116(5) Uani 0.5 1 d D U P A -1
H6A H 0.524011 0.115917 -0.001882 0.175 Uiso 0.5 1 calc R U P A -1
H6B H 0.510225 0.055427 0.139912 0.175 Uiso 0.5 1 calc R U P A -1
H6C H 0.577057 0.098032 0.113822 0.175 Uiso 0.5 1 calc R U P A -1
C7 C 0.4609(7) 0.1175(11) 0.4080(14) 0.120(6) Uani 0.5 1 d D U P A -1
H7A H 0.492772 0.103327 0.478928 0.180 Uiso 0.5 1 calc R U P A -1
H7B H 0.453249 0.061836 0.348378 0.180 Uiso 0.5 1 calc R U P A -1
H7C H 0.423132 0.135214 0.458185 0.180 Uiso 0.5 1 calc R U P A -1
C8 C 0.4428(7) 0.3367(10) 0.4864(13) 0.107(5) Uani 0.5 1 d D U P A -1
H8A H 0.422967 0.286392 0.541252 0.160 Uiso 0.5 1 calc R U P A -1
H8B H 0.412071 0.383141 0.457139 0.160 Uiso 0.5 1 calc R U P A -1
H8C H 0.473786 0.367247 0.546674 0.160 Uiso 0.5 1 calc R U P A -1
C9 C 0.5121(5) 0.4639(7) 0.2482(13) 0.106(4) Uani 0.5 1 d D U P A -1
H9A H 0.535748 0.484586 0.164263 0.160 Uiso 0.5 1 calc R U P A -1
H9B H 0.534077 0.480667 0.336681 0.160 Uiso 0.5 1 calc R U P A -1
H9C H 0.472020 0.494699 0.247730 0.160 Uiso 0.5 1 calc R U P A -1
C10 C 0.5635(4) 0.3227(8) 0.0005(11) 0.094(4) Uani 0.5 1 d D U P A -1
H10A H 0.546330 0.380515 -0.040274 0.140 Uiso 0.5 1 calc R U P A -1
H10B H 0.562295 0.272762 -0.072184 0.140 Uiso 0.5 1 calc R U P A -1
H10C H 0.605942 0.333878 0.029771 0.140 Uiso 0.5 1 calc R U P A -1
C11 C 0.1993(16) 0.2051(18) 0.235(2) 0.057(4) Uani 0.5 1 d D U P A -1
C12 C 0.1727(7) 0.1836(9) 0.0959(18) 0.056(4) Uani 0.5 1 d D U P A -1
C13 C 0.1649(4) 0.2722(7) 0.0226(10) 0.053(3) Uani 0.5 1 d D U P A -1
C14 C 0.1845(7) 0.3476(9) 0.1185(16) 0.052(3) Uani 0.5 1 d D U P A -1
C15 C 0.2067(15) 0.3062(17) 0.249(2) 0.048(4) Uani 0.5 1 d D U P A -1
C16 C 0.2155(14) 0.1313(14) 0.353(2) 0.092(6) Uani 0.5 1 d D U P A -1
H16A H 0.232816 0.163350 0.437358 0.138 Uiso 0.5 1 calc R U P A -1
H16B H 0.178409 0.097443 0.381701 0.138 Uiso 0.5 1 calc R U P A -1
H16C H 0.245486 0.086761 0.314590 0.138 Uiso 0.5 1 calc R U P A -1
C17 C 0.1552(8) 0.0855(9) 0.0411(19) 0.109(6) Uani 0.5 1 d D U P A -1
H17A H 0.112680 0.071941 0.067472 0.164 Uiso 0.5 1 calc R U P A -1
H17B H 0.182180 0.038503 0.084789 0.164 Uiso 0.5 1 calc R U P A -1
H17C H 0.159465 0.083423 -0.064072 0.164 Uiso 0.5 1 calc R U P A -1
C18 C 0.1349(4) 0.2840(8) -0.1268(9) 0.099(6) Uani 0.5 1 d D U P A -1
H18A H 0.147952 0.232695 -0.190145 0.148 Uiso 0.5 1 calc R U P A -1
H18B H 0.147289 0.344268 -0.168703 0.148 Uiso 0.5 1 calc R U P A -1
H18C H 0.090255 0.282541 -0.116481 0.148 Uiso 0.5 1 calc R U P A -1
C19 C 0.1795(8) 0.4528(8) 0.0849(17) 0.090(5) Uani 0.5 1 d D U P A -1
H19A H 0.140035 0.476552 0.119361 0.135 Uiso 0.5 1 calc R U P A -1
H19B H 0.182528 0.462518 -0.019490 0.135 Uiso 0.5 1 calc R U P A -1
H19C H 0.212699 0.486611 0.133328 0.135 Uiso 0.5 1 calc R U P A -1
C20 C 0.2305(14) 0.3590(14) 0.3807(18) 0.081(6) Uani 0.5 1 d D U P A -1
H20A H 0.249007 0.418454 0.349956 0.122 Uiso 0.5 1 calc R U P A -1
H20B H 0.261229 0.320667 0.430135 0.122 Uiso 0.5 1 calc R U P A -1
H20C H 0.196473 0.371977 0.446669 0.122 Uiso 0.5 1 calc R U P A -1
B1 B 0.3656(6) 0.1164(10) -0.0821(16) 0.072(3) Uani 0.5 1 d D U P A -1
B2 B 0.3622(5) 0.3261(11) -0.1703(13) 0.063(3) Uani 0.5 1 d D U P A -1
S1 S 0.3779(3) 0.4157(5) 0.1318(6) 0.0607(12) Uani 0.5 1 d D U P A -1
S2 S 0.34238(9) 0.19970(16) 0.2000(3) 0.0465(6) Uani 0.5 1 d D U P A -1
S3 S 0.41894(9) 0.2308(5) -0.0900(2) 0.0561(18) Uani 0.5 1 d D U P A -1
S4 S 0.3594(3) 0.0712(6) 0.1026(9) 0.102(2) Uani 0.5 1 d D U P A -1
S5 S 0.28167(12) 0.1652(2) -0.1288(3) 0.0805(10) Uani 0.5 1 d D U P A -1
S6 S 0.30312(12) 0.2689(11) -0.2913(3) 0.094(3) Uani 0.5 1 d . U P A -1
S7 S 0.31120(11) 0.37686(18) -0.0166(3) 0.0582(7) Uani 0.5 1 d D U P A -1
Co1 Co 0.43122(4) 0.27644(7) 0.14952(10) 0.0343(4) Uani 0.5 1 d D U P A -1
Co2 Co 0.25904(4) 0.2516(15) 0.07132(10) 0.0388(4) Uani 0.5 1 d D U P A -1
H1 H 0.379(4) 0.076(6) -0.188(6) 0.073(7) Uiso 0.5 1 d D U P B -1
H2 H 0.392(3) 0.379(5) -0.236(8) 0.064(7) Uiso 0.5 1 d D U P C -1
 
 
_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 1.396(15) . ?
C1 C5 1.427(12) . ?
C1 C6 1.481(14) . ?
C1 Co1 2.119(17) . ?
C2 C3 1.399(12) . ?
C2 C7 1.492(16) . ?
C2 Co1 2.13(2) . ?
C3 C4 1.439(14) . ?
C3 C8 1.516(14) . ?
C3 Co1 2.057(19) . ?
C4 C5 1.408(13) . ?
C4 C9 1.537(12) . ?
C4 Co1 2.067(9) . ?
C5 C10 1.490(12) . ?
C5 Co1 2.052(15) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.422(16) . ?
C11 C15 1.423(11) . ?
C11 C16 1.524(16) . ?
C11 Co2 2.07(3) . ?
C12 C13 1.414(14) . ?
C12 C17 1.503(14) . ?
C12 Co2 2.090(18) . ?
C13 C14 1.428(13) . ?
C13 C18 1.510(10) . ?
C13 Co2 2.085(9) . ?
C14 C15 1.402(15) . ?
C14 C19 1.502(14) . ?
C14 Co2 2.13(2) . ?
C15 C20 1.495(15) . ?
C15 Co2 2.11(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
B1 S4 1.797(16) . ?
B1 S3 1.963(15) . ?
B1 S5 1.967(12) . ?
B1 H1 1.15(2) . ?
B2 S6 1.856(14) . ?
B2 S7 1.909(12) . ?
B2 S3 1.943(13) . ?
B2 H2 1.15(2) . ?
S1 S7 2.038(6) . ?
S1 Co1 2.257(6) . ?
S2 S4 2.032(9) . ?
S2 Co1 2.230(2) . ?
S2 Co2 2.253(7) . ?
S3 Co1 2.282(3) . ?
S5 S6 2.117(11) . ?
S5 Co2 2.234(12) . ?
S7 Co2 2.222(17) . ?
 
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 C5 110.2(12) . . ?
C2 C1 C6 124.1(14) . . ?
C5 C1 C6 125.7(11) . . ?
C2 C1 Co1 71.3(12) . . ?
C5 C1 Co1 67.5(11) . . ?
C6 C1 Co1 126.4(11) . . ?
C1 C2 C3 106.6(14) . . ?
C1 C2 C7 130.3(16) . . ?
C3 C2 C7 123.0(14) . . ?
C1 C2 Co1 70.4(11) . . ?
C3 C2 Co1 67.6(15) . . ?
C7 C2 Co1 129.7(16) . . ?
C2 C3 C4 109.3(13) . . ?
C2 C3 C8 128.7(13) . . ?
C4 C3 C8 121.8(13) . . ?
C2 C3 Co1 73.4(16) . . ?
C4 C3 Co1 70.0(8) . . ?
C8 C3 Co1 125.3(14) . . ?
C5 C4 C3 107.0(11) . . ?
C5 C4 C9 125.9(10) . . ?
C3 C4 C9 127.0(11) . . ?
C5 C4 Co1 69.4(8) . . ?
C3 C4 Co1 69.2(9) . . ?
C9 C4 Co1 129.0(8) . . ?
C4 C5 C1 106.7(10) . . ?
C4 C5 C10 126.0(12) . . ?
C1 C5 C10 126.7(10) . . ?
C4 C5 Co1 70.6(7) . . ?
C1 C5 Co1 72.6(12) . . ?
C10 C5 Co1 128.9(10) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 109.4(14) . . ?
C12 C11 C16 125.0(18) . . ?
C15 C11 C16 126(2) . . ?
C12 C11 Co2 70.8(13) . . ?
C15 C11 Co2 72(2) . . ?
C16 C11 Co2 125(2) . . ?
C13 C12 C11 106.4(11) . . ?
C13 C12 C17 127.5(12) . . ?
C11 C12 C17 126.0(14) . . ?
C13 C12 Co2 70.0(9) . . ?
C11 C12 Co2 69.2(14) . . ?
C17 C12 Co2 126.8(13) . . ?
C12 C13 C14 108.7(7) . . ?
C12 C13 C18 124.7(10) . . ?
C14 C13 C18 126.4(10) . . ?
C12 C13 Co2 70.4(9) . . ?
C14 C13 Co2 71.8(9) . . ?
C18 C13 Co2 128.1(7) . . ?
C15 C14 C13 108.3(11) . . ?
C15 C14 C19 126.7(13) . . ?
C13 C14 C19 125.0(12) . . ?
C15 C14 Co2 70.0(13) . . ?
C13 C14 Co2 68.6(7) . . ?
C19 C14 Co2 128.8(12) . . ?
C14 C15 C11 107.2(15) . . ?
C14 C15 C20 126.1(17) . . ?
C11 C15 C20 127(2) . . ?
C14 C15 Co2 71.4(12) . . ?
C11 C15 Co2 69(2) . . ?
C20 C15 Co2 128(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S4 B1 S3 111.2(6) . . ?
S4 B1 S5 104.8(7) . . ?
S3 B1 S5 104.1(7) . . ?
S4 B1 H1 129(5) . . ?
S3 B1 H1 103(5) . . ?
S5 B1 H1 103(5) . . ?
S6 B2 S7 101.7(6) . . ?
S6 B2 S3 110.8(9) . . ?
S7 B2 S3 109.7(6) . . ?
S6 B2 H2 110(5) . . ?
S7 B2 H2 117(4) . . ?
S3 B2 H2 107(4) . . ?
S7 S1 Co1 100.0(3) . . ?
S4 S2 Co1 100.4(2) . . ?
S4 S2 Co2 101.5(5) . . ?
Co1 S2 Co2 114.5(4) . . ?
B2 S3 B1 101.8(6) . . ?
B2 S3 Co1 103.8(4) . . ?
B1 S3 Co1 105.0(4) . . ?
B1 S4 S2 96.3(5) . . ?
B1 S5 S6 100.9(5) . . ?
B1 S5 Co2 102.1(4) . . ?
S6 S5 Co2 104.3(6) . . ?
B2 S6 S5 91.6(4) . . ?
B2 S7 S1 100.4(4) . . ?
B2 S7 Co2 105.0(5) . . ?
S1 S7 Co2 108.9(2) . . ?
C5 Co1 C3 67.7(5) . . ?
C5 Co1 C4 40.0(4) . . ?
C3 Co1 C4 40.9(5) . . ?
C5 Co1 C1 40.0(3) . . ?
C3 Co1 C1 64.9(7) . . ?
C4 Co1 C1 65.8(5) . . ?
C5 Co1 C2 67.2(7) . . ?
C3 Co1 C2 39.0(3) . . ?
C4 Co1 C2 67.0(6) . . ?
C1 Co1 C2 38.3(5) . . ?
C5 Co1 S2 156.3(4) . . ?
C3 Co1 S2 104.7(4) . . ?
C4 Co1 S2 143.7(3) . . ?
C1 Co1 S2 116.4(4) . . ?
C2 Co1 S2 92.6(5) . . ?
C5 Co1 S1 113.4(4) . . ?
C3 Co1 S1 100.3(5) . . ?
C4 Co1 S1 87.3(3) . . ?
C1 Co1 S1 152.0(5) . . ?
C2 Co1 S1 138.1(5) . . ?
S2 Co1 S1 89.78(18) . . ?
C5 Co1 S3 93.9(3) . . ?
C3 Co1 S3 158.9(5) . . ?
C4 Co1 S3 128.3(3) . . ?
C1 Co1 S3 94.4(4) . . ?
C2 Co1 S3 125.3(5) . . ?
S2 Co1 S3 87.94(11) . . ?
S1 Co1 S3 96.54(19) . . ?
C11 Co2 C13 66.3(7) . . ?
C11 Co2 C12 40.0(6) . . ?
C13 Co2 C12 39.6(4) . . ?
C11 Co2 C15 39.8(3) . . ?
C13 Co2 C15 66.3(7) . . ?
C12 Co2 C15 67.1(8) . . ?
C11 Co2 C14 65.6(7) . . ?
C13 Co2 C14 39.6(4) . . ?
C12 Co2 C14 66.4(4) . . ?
C15 Co2 C14 38.7(6) . . ?
C11 Co2 S7 144.7(11) . . ?
C13 Co2 S7 107.6(8) . . ?
C12 Co2 S7 147.1(7) . . ?
C15 Co2 S7 105.0(11) . . ?
C14 Co2 S7 87.4(8) . . ?
C11 Co2 S5 123.5(11) . . ?
C13 Co2 S5 96.4(4) . . ?
C12 Co2 S5 92.0(7) . . ?
C15 Co2 S5 159.0(9) . . ?
C14 Co2 S5 131.8(4) . . ?
S7 Co2 S5 91.28(19) . . ?
C11 Co2 S2 90.9(7) . . ?
C13 Co2 S2 157.1(6) . . ?
C12 Co2 S2 120.0(8) . . ?
C15 Co2 S2 98.0(6) . . ?
C14 Co2 S2 133.8(5) . . ?
S7 Co2 S2 92.3(3) . . ?
S5 Co2 S2 94.4(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
C5 C1 C2 C3 -2(4) . . . . ?
C6 C1 C2 C3 180.0(19) . . . . ?
Co1 C1 C2 C3 -58(2) . . . . ?
C5 C1 C2 C7 -178(2) . . . . ?
C6 C1 C2 C7 4(4) . . . . ?
Co1 C1 C2 C7 126(3) . . . . ?
C5 C1 C2 Co1 56.2(18) . . . . ?
C6 C1 C2 Co1 -121.9(18) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C7 C2 C3 C4 175.2(13) . . . . ?
Co1 C2 C3 C4 -61.1(16) . . . . ?
C1 C2 C3 C8 -177.8(14) . . . . ?
C7 C2 C3 C8 -2(5) . . . . ?
Co1 C2 C3 C8 122(3) . . . . ?
C1 C2 C3 Co1 60(2) . . . . ?
C7 C2 C3 Co1 -124(2) . . . . ?
C2 C3 C4 C5 4(3) . . . . ?
C8 C3 C4 C5 -179.3(18) . . . . ?
Co1 C3 C4 C5 -59.4(9) . . . . ?
C2 C3 C4 C9 -172.9(19) . . . . ?
C8 C3 C4 C9 4(3) . . . . ?
Co1 C3 C4 C9 123.9(11) . . . . ?
C2 C3 C4 Co1 63(2) . . . . ?
C8 C3 C4 Co1 -119.9(19) . . . . ?
C3 C4 C5 C1 -4.8(19) . . . . ?
C9 C4 C5 C1 172.0(14) . . . . ?
Co1 C4 C5 C1 -64.1(15) . . . . ?
C3 C4 C5 C10 -176.1(17) . . . . ?
C9 C4 C5 C10 1(2) . . . . ?
Co1 C4 C5 C10 124.6(16) . . . . ?
C3 C4 C5 Co1 59.3(10) . . . . ?
C9 C4 C5 Co1 -124.0(11) . . . . ?
C2 C1 C5 C4 4(3) . . . . ?
C6 C1 C5 C4 -177.7(12) . . . . ?
Co1 C1 C5 C4 62.8(12) . . . . ?
C2 C1 C5 C10 175.6(13) . . . . ?
C6 C1 C5 C10 -6(4) . . . . ?
Co1 C1 C5 C10 -126.0(19) . . . . ?
C2 C1 C5 Co1 -58.5(18) . . . . ?
C6 C1 C5 Co1 119.6(19) . . . . ?
C15 C11 C12 C13 1(4) . . . . ?
C16 C11 C12 C13 179(3) . . . . ?
Co2 C11 C12 C13 -60.5(13) . . . . ?
C15 C11 C12 C17 -177(3) . . . . ?
C16 C11 C12 C17 1(4) . . . . ?
Co2 C11 C12 C17 121.0(19) . . . . ?
C15 C11 C12 Co2 62(3) . . . . ?
C16 C11 C12 Co2 -120(3) . . . . ?
C11 C12 C13 C14 -1.9(19) . . . . ?
C17 C12 C13 C14 176.5(19) . . . . ?
Co2 C12 C13 C14 -61.9(8) . . . . ?
C11 C12 C13 C18 -176.7(17) . . . . ?
C17 C12 C13 C18 2(2) . . . . ?
Co2 C12 C13 C18 123.4(11) . . . . ?
C11 C12 C13 Co2 59.9(17) . . . . ?
C17 C12 C13 Co2 -121.6(19) . . . . ?
C12 C13 C14 C15 2.1(17) . . . . ?
C18 C13 C14 C15 176.7(16) . . . . ?
Co2 C13 C14 C15 -58.9(16) . . . . ?
C12 C13 C14 C19 -175.8(19) . . . . ?
C18 C13 C14 C19 -1(2) . . . . ?
Co2 C13 C14 C19 123.2(16) . . . . ?
C12 C13 C14 Co2 61.0(9) . . . . ?
C18 C13 C14 Co2 -124.4(11) . . . . ?
C13 C14 C15 C11 -1(4) . . . . ?
C19 C14 C15 C11 176(3) . . . . ?
Co2 C14 C15 C11 -59(3) . . . . ?
C13 C14 C15 C20 -179(3) . . . . ?
C19 C14 C15 C20 -1(4) . . . . ?
Co2 C14 C15 C20 123(3) . . . . ?
C13 C14 C15 Co2 58.1(12) . . . . ?
C19 C14 C15 Co2 -124.1(18) . . . . ?
C12 C11 C15 C14 0(5) . . . . ?
C16 C11 C15 C14 -178(2) . . . . ?
Co2 C11 C15 C14 61(2) . . . . ?
C12 C11 C15 C20 177(2) . . . . ?
C16 C11 C15 C20 -1(8) . . . . ?
Co2 C11 C15 C20 -122(4) . . . . ?
C12 C11 C15 Co2 -61(3) . . . . ?
C16 C11 C15 Co2 121(4) . . . . ?
S3 B1 S4 S2 46.6(6) . . . . ?
S5 B1 S4 S2 -65.2(6) . . . . ?
S7 B2 S6 S5 -66.7(6) . . . . ?
S3 B2 S6 S5 49.8(6) . . . . ?
 
_refine_diff_density_max    0.436
_refine_diff_density_min   -0.410
_refine_diff_density_rms    0.068



