# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_2011slc001

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 Crystal 1a
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H18 B10 N2 Pt S2'
_chemical_formula_weight         557.59

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.90500(10)
_cell_length_b                   12.0442(3)
_cell_length_c                   12.5760(3)
_cell_angle_alpha                69.8460(10)
_cell_angle_beta                 76.7180(10)
_cell_angle_gamma                86.7210(10)
_cell_volume                     955.31(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    19069
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       'cut slab'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    7.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1434
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
The crystal was found to be twinned and this could not
be resolved by selecting a different crystal.
The twin law was identified as 100 in direct space
and corresponds to a 180 degree rotation of the crystal
domains. 
The structure was solved using the major twin component 
only. Subsequent refinement was performed using both 
twin contributions via hklf5. Data in this file is 
already merged hence the discrepancy between all and
unique data and the missing Rint. The data completeness
is also calculated based on these data and hence less
optimal. 
COLLECT reports that a total of 19069 reflections 
were collected of which 4343 were unique with an 
estimated Rint of 16% and 100% data completeness. 
The BASF refined to 0.26122.

;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4254
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4258
_reflns_number_gt                4032
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'EVAL-14 (Duisenberg AJM, Kroon-Batenburg LMJ, Schreurs AMM, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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.

The residual density peaks are found in close proximity of the Pt atom and
may also be an artefact of the twinning of the sample. 
;

_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)+(0.0639P)²+7.0558P] 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       0.0037(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4258
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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
C1 C 0.5746(10) 0.7020(6) 0.3130(6) 0.0163(13) Uani 1 1 d . . .
C2 C 0.6417(10) 0.8296(6) 0.2104(5) 0.0139(12) Uani 1 1 d . . .
C3 C 0.7707(9) 0.4633(6) -0.0386(5) 0.0130(12) Uani 1 1 d . . .
C4 C 0.7784(11) 0.3547(6) -0.0559(6) 0.0198(14) Uani 1 1 d . . .
H4 H 0.8218 0.3514 -0.1321 0.024 Uiso 1 1 calc R . .
C5 C 0.7224(11) 0.2510(6) 0.0385(7) 0.0201(14) Uani 1 1 d . . .
H5 H 0.7246 0.1767 0.0276 0.024 Uiso 1 1 calc R . .
C6 C 0.6628(11) 0.2588(6) 0.1500(7) 0.0212(14) Uani 1 1 d . . .
H6 H 0.6248 0.1895 0.2161 0.025 Uiso 1 1 calc R . .
C7 C 0.6601(11) 0.3685(6) 0.1625(6) 0.0195(13) Uani 1 1 d . . .
H7 H 0.6201 0.3733 0.2383 0.023 Uiso 1 1 calc R . .
C8 C 0.8226(10) 0.5760(6) -0.1319(6) 0.0159(12) Uani 1 1 d . . .
C9 C 0.8504(10) 0.7810(6) -0.1784(6) 0.0169(13) Uani 1 1 d . . .
H9 H 0.8397 0.8479 -0.1541 0.020 Uiso 1 1 calc R . .
C10 C 0.9078(11) 0.7983(7) -0.2970(6) 0.0206(14) Uani 1 1 d . . .
H10 H 0.9368 0.8756 -0.3525 0.025 Uiso 1 1 calc R . .
C11 C 0.9216(11) 0.7002(7) -0.3319(6) 0.0212(14) Uani 1 1 d . . .
H11 H 0.9601 0.7095 -0.4121 0.025 Uiso 1 1 calc R . .
C12 C 0.8791(11) 0.5887(6) -0.2493(6) 0.0191(14) Uani 1 1 d . . .
H12 H 0.8884 0.5210 -0.2725 0.023 Uiso 1 1 calc R . .
B3 B 0.7805(11) 0.7776(7) 0.3158(6) 0.0149(14) Uani 1 1 d . . .
H3A H 0.9380 0.7478 0.3006 0.018 Uiso 1 1 calc R . .
B4 B 0.6018(12) 0.7047(7) 0.4454(6) 0.0179(15) Uani 1 1 d . . .
H4A H 0.6424 0.6266 0.5156 0.022 Uiso 1 1 calc R . .
B5 B 0.3643(12) 0.7142(7) 0.4109(7) 0.0201(16) Uani 1 1 d . . .
H5A H 0.2497 0.6414 0.4589 0.024 Uiso 1 1 calc R . .
B6 B 0.3896(11) 0.7928(7) 0.2621(7) 0.0172(14) Uani 1 1 d . . .
H6A H 0.2918 0.7730 0.2108 0.021 Uiso 1 1 calc R . .
B7 B 0.7163(11) 0.9293(7) 0.2635(7) 0.0167(14) Uani 1 1 d . . .
H7A H 0.8333 1.0001 0.2126 0.020 Uiso 1 1 calc R . .
B8 B 0.6879(12) 0.8533(7) 0.4161(6) 0.0176(15) Uani 1 1 d . . .
H8A H 0.7843 0.8746 0.4673 0.021 Uiso 1 1 calc R . .
B9 B 0.4305(12) 0.8122(7) 0.4759(7) 0.0185(15) Uani 1 1 d . . .
H9A H 0.3586 0.8056 0.5673 0.022 Uiso 1 1 calc R . .
B10 B 0.2986(12) 0.8660(8) 0.3619(7) 0.0205(16) Uani 1 1 d . . .
H10A H 0.1408 0.8950 0.3780 0.025 Uiso 1 1 calc R . .
B11 B 0.4769(11) 0.9386(7) 0.2305(7) 0.0173(14) Uani 1 1 d . . .
H11A H 0.4378 1.0152 0.1583 0.021 Uiso 1 1 calc R . .
B12 B 0.5009(13) 0.9506(7) 0.3630(7) 0.0201(15) Uani 1 1 d . . .
H12A H 0.4753 1.0364 0.3796 0.024 Uiso 1 1 calc R . .
N1 N 0.7119(8) 0.4685(5) 0.0715(5) 0.0134(10) Uani 1 1 d . . .
N2 N 0.8097(8) 0.6729(5) -0.0975(5) 0.0143(11) Uani 1 1 d . . .
Pt1 Pt 0.72269(3) 0.635885(19) 0.078994(19) 0.01144(11) Uani 1 1 d . . .
S1 S 0.6245(3) 0.57189(15) 0.27601(14) 0.0211(4) Uani 1 1 d . . .
S2 S 0.7542(3) 0.82704(14) 0.06812(14) 0.0175(3) 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 1.638(9) . ?
C1 B5 1.711(10) . ?
C1 B6 1.724(11) . ?
C1 B4 1.730(10) . ?
C1 B3 1.745(10) . ?
C1 S1 1.777(7) . ?
C2 B7 1.713(10) . ?
C2 B11 1.733(10) . ?
C2 B3 1.736(10) . ?
C2 B6 1.737(10) . ?
C2 S2 1.790(7) . ?
C3 N1 1.373(8) . ?
C3 C4 1.393(9) . ?
C3 C8 1.453(9) . ?
C4 C5 1.394(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(10) . ?
C6 H6 0.9500 . ?
C7 N1 1.341(9) . ?
C7 H7 0.9500 . ?
C8 N2 1.370(9) . ?
C8 C12 1.394(9) . ?
C9 N2 1.344(9) . ?
C9 C10 1.395(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
B3 B4 1.779(11) . ?
B3 B7 1.784(11) . ?
B3 B8 1.785(11) . ?
B3 H3A 1.1200 . ?
B4 B5 1.779(12) . ?
B4 B9 1.783(11) . ?
B4 B8 1.805(11) . ?
B4 H4A 1.1200 . ?
B5 B6 1.754(12) . ?
B5 B9 1.780(11) . ?
B5 B10 1.785(12) . ?
B5 H5A 1.1200 . ?
B6 B10 1.756(11) . ?
B6 B11 1.770(11) . ?
B6 H6A 1.1200 . ?
B7 B12 1.780(11) . ?
B7 B11 1.783(11) . ?
B7 B8 1.788(11) . ?
B7 H7A 1.1200 . ?
B8 B12 1.780(11) . ?
B8 B9 1.789(11) . ?
B8 H8A 1.1200 . ?
B9 B12 1.782(12) . ?
B9 B10 1.788(12) . ?
B9 H9A 1.1200 . ?
B10 B12 1.781(12) . ?
B10 B11 1.790(11) . ?
B10 H10A 1.1200 . ?
B11 B12 1.768(11) . ?
B11 H11A 1.1200 . ?
B12 H12A 1.1200 . ?
N1 Pt1 2.057(6) . ?
N2 Pt1 2.055(6) . ?
Pt1 S1 2.2725(17) . ?
Pt1 S2 2.2789(16) . ?

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 B5 111.1(5) . . ?
C2 C1 B6 62.2(4) . . ?
B5 C1 B6 61.4(5) . . ?
C2 C1 B4 110.8(5) . . ?
B5 C1 B4 62.3(5) . . ?
B6 C1 B4 112.8(5) . . ?
C2 C1 B3 61.6(4) . . ?
B5 C1 B3 113.1(5) . . ?
B6 C1 B3 114.1(5) . . ?
B4 C1 B3 61.6(4) . . ?
C2 C1 S1 117.9(4) . . ?
B5 C1 S1 121.9(5) . . ?
B6 C1 S1 118.6(5) . . ?
B4 C1 S1 120.7(5) . . ?
B3 C1 S1 116.4(5) . . ?
C1 C2 B7 111.7(5) . . ?
C1 C2 B11 110.9(5) . . ?
B7 C2 B11 62.3(4) . . ?
C1 C2 B3 62.2(4) . . ?
B7 C2 B3 62.3(4) . . ?
B11 C2 B3 113.8(5) . . ?
C1 C2 B6 61.4(4) . . ?
B7 C2 B6 112.8(5) . . ?
B11 C2 B6 61.3(4) . . ?
B3 C2 B6 113.9(5) . . ?
C1 C2 S2 117.1(4) . . ?
B7 C2 S2 121.9(4) . . ?
B11 C2 S2 121.4(5) . . ?
B3 C2 S2 117.3(5) . . ?
B6 C2 S2 117.2(5) . . ?
N1 C3 C4 120.3(6) . . ?
N1 C3 C8 115.8(6) . . ?
C4 C3 C8 123.9(6) . . ?
C3 C4 C5 120.0(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 118.5(6) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C7 C6 C5 119.2(7) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N1 C7 C6 122.3(7) . . ?
N1 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
N2 C8 C12 120.6(6) . . ?
N2 C8 C3 115.4(6) . . ?
C12 C8 C3 124.0(6) . . ?
N2 C9 C10 122.3(6) . . ?
N2 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C11 C10 C9 118.5(7) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C12 C11 C10 119.6(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C8 119.7(6) . . ?
C11 C12 H12 120.1 . . ?
C8 C12 H12 120.1 . . ?
C2 B3 C1 56.1(4) . . ?
C2 B3 B4 104.1(5) . . ?
C1 B3 B4 58.8(4) . . ?
C2 B3 B7 58.2(4) . . ?
C1 B3 B7 103.6(5) . . ?
B4 B3 B7 108.2(5) . . ?
C2 B3 B8 104.7(5) . . ?
C1 B3 B8 105.3(5) . . ?
B4 B3 B8 60.9(4) . . ?
B7 B3 B8 60.1(4) . . ?
C2 B3 H3A 125.2 . . ?
C1 B3 H3A 125.0 . . ?
B4 B3 H3A 121.8 . . ?
B7 B3 H3A 122.5 . . ?
B8 B3 H3A 122.3 . . ?
C1 B4 B3 59.6(4) . . ?
C1 B4 B5 58.3(4) . . ?
B3 B4 B5 108.3(5) . . ?
C1 B4 B9 104.7(5) . . ?
B3 B4 B9 107.9(5) . . ?
B5 B4 B9 60.0(4) . . ?
C1 B4 B8 105.0(5) . . ?
B3 B4 B8 59.7(4) . . ?
B5 B4 B8 107.7(5) . . ?
B9 B4 B8 59.8(4) . . ?
C1 B4 H4A 124.5 . . ?
B3 B4 H4A 121.1 . . ?
B5 B4 H4A 121.6 . . ?
B9 B4 H4A 122.5 . . ?
B8 B4 H4A 122.5 . . ?
C1 B5 B6 59.7(4) . . ?
C1 B5 B4 59.4(4) . . ?
B6 B5 B4 109.0(5) . . ?
C1 B5 B9 105.6(5) . . ?
B6 B5 B9 107.8(6) . . ?
B4 B5 B9 60.1(4) . . ?
C1 B5 B10 105.9(5) . . ?
B6 B5 B10 59.5(5) . . ?
B4 B5 B10 108.8(5) . . ?
B9 B5 B10 60.2(5) . . ?
C1 B5 H5A 123.7 . . ?
B6 B5 H5A 121.4 . . ?
B4 B5 H5A 120.8 . . ?
B9 B5 H5A 122.4 . . ?
B10 B5 H5A 122.1 . . ?
C1 B6 C2 56.5(4) . . ?
C1 B6 B5 58.9(4) . . ?
C2 B6 B5 104.6(5) . . ?
C1 B6 B10 106.6(6) . . ?
C2 B6 B10 106.3(5) . . ?
B5 B6 B10 61.1(5) . . ?
C1 B6 B11 105.3(5) . . ?
C2 B6 B11 59.2(4) . . ?
B5 B6 B11 109.3(6) . . ?
B10 B6 B11 61.0(4) . . ?
C1 B6 H6A 124.3 . . ?
C2 B6 H6A 124.6 . . ?
B5 B6 H6A 121.7 . . ?
B10 B6 H6A 121.3 . . ?
B11 B6 H6A 121.3 . . ?
C2 B7 B12 104.8(5) . . ?
C2 B7 B11 59.4(4) . . ?
B12 B7 B11 59.5(4) . . ?
C2 B7 B3 59.5(4) . . ?
B12 B7 B3 107.8(5) . . ?
B11 B7 B3 109.1(5) . . ?
C2 B7 B8 105.5(5) . . ?
B12 B7 B8 59.9(4) . . ?
B11 B7 B8 108.2(5) . . ?
B3 B7 B8 59.9(4) . . ?
C2 B7 H7A 124.0 . . ?
B12 B7 H7A 122.9 . . ?
B11 B7 H7A 121.1 . . ?
B3 B7 H7A 121.1 . . ?
B8 B7 H7A 122.2 . . ?
B12 B8 B3 107.7(5) . . ?
B12 B8 B7 59.8(4) . . ?
B3 B8 B7 59.9(4) . . ?
B12 B8 B9 59.9(5) . . ?
B3 B8 B9 107.4(5) . . ?
B7 B8 B9 107.5(5) . . ?
B12 B8 B4 107.0(5) . . ?
B3 B8 B4 59.4(4) . . ?
B7 B8 B4 106.9(5) . . ?
B9 B8 B4 59.5(4) . . ?
B12 B8 H8A 121.9 . . ?
B3 B8 H8A 121.9 . . ?
B7 B8 H8A 122.1 . . ?
B9 B8 H8A 122.0 . . ?
B4 B8 H8A 122.6 . . ?
B5 B9 B12 107.3(5) . . ?
B5 B9 B4 59.9(5) . . ?
B12 B9 B4 107.9(5) . . ?
B5 B9 B10 60.0(5) . . ?
B12 B9 B10 59.8(5) . . ?
B4 B9 B10 108.5(5) . . ?
B5 B9 B8 108.4(5) . . ?
B12 B9 B8 59.8(4) . . ?
B4 B9 B8 60.7(5) . . ?
B10 B9 B8 108.6(5) . . ?
B5 B9 H9A 122.0 . . ?
B12 B9 H9A 122.3 . . ?
B4 B9 H9A 121.4 . . ?
B10 B9 H9A 121.4 . . ?
B8 B9 H9A 121.2 . . ?
B6 B10 B12 107.1(5) . . ?
B6 B10 B5 59.4(5) . . ?
B12 B10 B5 107.1(6) . . ?
B6 B10 B9 107.3(6) . . ?
B12 B10 B9 59.9(5) . . ?
B5 B10 B9 59.8(5) . . ?
B6 B10 B11 59.9(4) . . ?
B12 B10 B11 59.3(4) . . ?
B5 B10 B11 107.0(5) . . ?
B9 B10 B11 107.4(5) . . ?
B6 B10 H10A 122.2 . . ?
B12 B10 H10A 122.3 . . ?
B5 B10 H10A 122.4 . . ?
B9 B10 H10A 121.9 . . ?
B11 B10 H10A 122.2 . . ?
C2 B11 B12 104.5(5) . . ?
C2 B11 B6 59.5(4) . . ?
B12 B11 B6 107.0(6) . . ?
C2 B11 B7 58.3(4) . . ?
B12 B11 B7 60.2(4) . . ?
B6 B11 B7 107.9(5) . . ?
C2 B11 B10 105.0(5) . . ?
B12 B11 B10 60.1(5) . . ?
B6 B11 B10 59.1(4) . . ?
B7 B11 B10 108.3(6) . . ?
C2 B11 H11A 124.5 . . ?
B12 B11 H11A 122.7 . . ?
B6 B11 H11A 121.9 . . ?
B7 B11 H11A 121.4 . . ?
B10 B11 H11A 122.3 . . ?
B11 B12 B7 60.3(4) . . ?
B11 B12 B8 109.2(6) . . ?
B7 B12 B8 60.3(4) . . ?
B11 B12 B10 60.6(5) . . ?
B7 B12 B10 108.9(5) . . ?
B8 B12 B10 109.3(6) . . ?
B11 B12 B9 108.6(6) . . ?
B7 B12 B9 108.2(6) . . ?
B8 B12 B9 60.3(4) . . ?
B10 B12 B9 60.2(5) . . ?
B11 B12 H12A 121.1 . . ?
B7 B12 H12A 121.5 . . ?
B8 B12 H12A 120.9 . . ?
B10 B12 H12A 120.9 . . ?
B9 B12 H12A 121.7 . . ?
C7 N1 C3 119.7(6) . . ?
C7 N1 Pt1 126.1(5) . . ?
C3 N1 Pt1 114.2(4) . . ?
C9 N2 C8 119.3(6) . . ?
C9 N2 Pt1 126.0(5) . . ?
C8 N2 Pt1 114.7(4) . . ?
N2 Pt1 N1 79.8(2) . . ?
N2 Pt1 S1 173.16(16) . . ?
N1 Pt1 S1 93.33(15) . . ?
N2 Pt1 S2 94.48(17) . . ?
N1 Pt1 S2 174.06(15) . . ?
S1 Pt1 S2 92.35(6) . . ?
C1 S1 Pt1 105.5(2) . . ?
C2 S2 Pt1 105.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         3.233
_refine_diff_density_min         -2.358
_refine_diff_density_rms         0.256
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_database_code_depnum_ccdc_archive 'CCDC 1010434'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2011slc002

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 Crystal 3a
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H34 B10 N2 Pt S2'
_chemical_formula_weight         669.80

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Imma

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y, z+1/2'

_cell_length_a                   16.0556(8)
_cell_length_b                   7.4052(3)
_cell_length_c                   25.1009(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2984.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    11307
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       'cut needle'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    4.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2891
_exptl_absorpt_correction_T_max  0.9092
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15129
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_max         27.49
_reflns_number_total             1900
_reflns_number_gt                1707
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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.

The structure was originally solved in Ima2 but was susequently found to 
be consistent with Imma. The space group transformation was performed
using the ADDSYM routine in Platon.

The methyl goup C8 resides on a special position and since the calculation
of the attached H atoms resulted in two sets of cooridnates, the H atoms
H8A and H8B were actually located on the difference map. They were then 
refined with their Uiso values set to 1.5times that of their parent atom C8.
A distance restraint of 0.98 was applied to the C8-H distances. 

The structure contains solvent accessible voids which are occupied
by pet ether molecules. However, these molecules can freely move up and 
down the voids hence the type of alkane can not be unambiguously 
confirmed by XRD. For this reason the electron density in the voids 
was smoothed using the SQUEEZE module in Platon. The results can 
be found at the end of this cif.   
;

_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)+(0.0266P)²+5.8332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1900
_refine_ls_number_parameters     107
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.048
_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
C1 C 0.5508(3) 0.2500 0.2112(2) 0.0158(11) Uani 1 2 d S . .
C3 C 0.4536(3) 0.2500 -0.02817(19) 0.0126(11) Uani 1 2 d S . .
C4 C 0.4047(3) 0.2500 -0.07319(19) 0.0127(11) Uani 1 2 d S . .
H4 H 0.4304 0.2500 -0.1073 0.015 Uiso 1 2 calc SR . .
C5 C 0.3174(3) 0.2500 -0.0697(2) 0.0157(11) Uani 1 2 d S . .
C6 C 0.2844(3) 0.2500 -0.0182(2) 0.0179(12) Uani 1 2 d S . .
H6 H 0.2257 0.2500 -0.0134 0.021 Uiso 1 2 calc SR . .
C7 C 0.3354(3) 0.2500 0.0256(2) 0.0192(12) Uani 1 2 d S . .
H7 H 0.3108 0.2500 0.0600 0.023 Uiso 1 2 calc SR . .
C13 C 0.2591(3) 0.2500 -0.1178(2) 0.0180(12) Uani 1 2 d S . .
C14 C 0.2038(3) 0.0810(6) -0.11572(16) 0.0273(10) Uani 1 1 d . . .
H14A H 0.2384 -0.0270 -0.1200 0.041 Uiso 1 1 calc R . .
H14B H 0.1626 0.0862 -0.1445 0.041 Uiso 1 1 calc R . .
H14C H 0.1751 0.0760 -0.0813 0.041 Uiso 1 1 calc R . .
C15 C 0.3073(4) 0.2500 -0.1710(2) 0.0273(14) Uani 1 2 d SD . .
B3 B 0.5000 0.4481(8) 0.2296(2) 0.0184(13) Uani 1 2 d S . .
H3A H 0.5000 0.5768 0.2062 0.022 Uiso 1 2 calc SR . .
B4 B 0.5892(3) 0.1289(6) 0.26396(15) 0.0178(9) Uani 1 1 d . . .
H4A H 0.6487 0.0500 0.2630 0.021 Uiso 1 1 calc R . .
B8 B 0.5000 0.0535(9) 0.2998(2) 0.0189(13) Uani 1 2 d S . .
H8A H 0.5000 -0.0746 0.3236 0.023 Uiso 1 2 calc SR . .
B9 B 0.5562(4) 0.2500 0.3214(2) 0.0172(13) Uani 1 2 d S . .
H9A H 0.5935 0.2500 0.3590 0.021 Uiso 1 2 calc SR . .
N1 N 0.4193(3) 0.2500 0.02174(16) 0.0126(9) Uani 1 2 d S . .
Pt1 Pt 0.5000 0.2500 0.084814(11) 0.01230(9) Uani 1 4 d S . .
S1 S 0.60180(8) 0.2500 0.14749(5) 0.0174(3) Uani 1 2 d S . .
H15A H 0.3404(19) 0.361(3) -0.1743(15) 0.026 Uiso 1 1 d D . .
H15B H 0.266(2) 0.2500 -0.1999(14) 0.026 Uiso 1 2 d SD . .


_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 C1 1.631(10) 2_655 ?
C1 B4 1.715(6) 12_565 ?
C1 B4 1.715(6) . ?
C1 B3 1.741(6) 2_655 ?
C1 B3 1.741(6) . ?
C1 S1 1.796(5) . ?
C3 N1 1.368(6) . ?
C3 C4 1.376(7) . ?
C3 C3 1.490(10) 2_655 ?
C4 C5 1.404(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(7) . ?
C5 C13 1.529(7) . ?
C6 C7 1.370(7) . ?
C6 H6 0.9500 . ?
C7 N1 1.351(7) . ?
C7 H7 0.9500 . ?
C13 C14 1.535(5) . ?
C13 C14 1.535(5) 12_565 ?
C13 C15 1.544(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.980(10) . ?
C15 H15B 0.978(10) . ?
B3 C1 1.741(6) 2_655 ?
B3 B8 1.763(9) 2_655 ?
B3 B4 1.767(5) 12_565 ?
B3 B4 1.767(5) 2_655 ?
B3 H3A 1.1200 . ?
B4 B3 1.767(5) 2_655 ?
B4 B9 1.778(7) . ?
B4 B8 1.782(6) . ?
B4 B4 1.793(9) 12_565 ?
B4 H4A 1.1200 . ?
B8 B3 1.763(9) 2_655 ?
B8 B4 1.782(6) 11_655 ?
B8 B9 1.796(7) . ?
B8 B9 1.796(7) 2_655 ?
B8 H8A 1.1200 . ?
B9 B4 1.778(7) 12_565 ?
B9 B8 1.796(7) 2_655 ?
B9 B9 1.805(13) 2_655 ?
B9 H9A 1.1200 . ?
N1 Pt1 2.046(4) . ?
Pt1 N1 2.046(4) 2_655 ?
Pt1 S1 2.2686(13) . ?
Pt1 S1 2.2686(13) 2_655 ?

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
C1 C1 B4 111.1(2) 2_655 12_565 ?
C1 C1 B4 111.1(2) 2_655 . ?
B4 C1 B4 63.1(3) 12_565 . ?
C1 C1 B3 62.06(17) 2_655 2_655 ?
B4 C1 B3 113.8(4) 12_565 2_655 ?
B4 C1 B3 61.5(2) . 2_655 ?
C1 C1 B3 62.06(17) 2_655 . ?
B4 C1 B3 61.5(2) 12_565 . ?
B4 C1 B3 113.8(4) . . ?
B3 C1 B3 114.8(4) 2_655 . ?
C1 C1 S1 117.12(17) 2_655 . ?
B4 C1 S1 121.6(3) 12_565 . ?
B4 C1 S1 121.6(3) . . ?
B3 C1 S1 116.8(3) 2_655 . ?
B3 C1 S1 116.8(3) . . ?
N1 C3 C4 121.5(4) . . ?
N1 C3 C3 113.7(3) . 2_655 ?
C4 C3 C3 124.8(3) . 2_655 ?
C3 C4 C5 121.2(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 115.9(5) . . ?
C6 C5 C13 120.0(5) . . ?
C4 C5 C13 124.1(5) . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
N1 C7 C6 122.6(5) . . ?
N1 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C5 C13 C14 109.1(3) . . ?
C5 C13 C14 109.1(3) . 12_565 ?
C14 C13 C14 109.2(5) . 12_565 ?
C5 C13 C15 112.1(5) . . ?
C14 C13 C15 108.7(3) . . ?
C14 C13 C15 108.7(3) 12_565 . ?
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 . . ?
C13 C15 H15A 110(2) . . ?
C13 C15 H15B 108(3) . . ?
H15A C15 H15B 108(3) . . ?
C1 B3 C1 55.9(3) 2_655 . ?
C1 B3 B8 105.1(4) 2_655 2_655 ?
C1 B3 B8 105.1(4) . 2_655 ?
C1 B3 B4 103.8(4) 2_655 12_565 ?
C1 B3 B4 58.5(2) . 12_565 ?
B8 B3 B4 60.7(2) 2_655 12_565 ?
C1 B3 B4 58.5(2) 2_655 2_655 ?
C1 B3 B4 103.8(4) . 2_655 ?
B8 B3 B4 60.7(2) 2_655 2_655 ?
B4 B3 B4 108.4(4) 12_565 2_655 ?
C1 B3 H3A 125.2 2_655 . ?
C1 B3 H3A 125.2 . . ?
B8 B3 H3A 122.1 2_655 . ?
B4 B3 H3A 122.1 12_565 . ?
B4 B3 H3A 122.1 2_655 . ?
C1 B4 B3 60.0(3) . 2_655 ?
C1 B4 B9 104.8(3) . . ?
B3 B4 B9 108.4(4) 2_655 . ?
C1 B4 B8 105.4(3) . . ?
B3 B4 B8 59.6(3) 2_655 . ?
B9 B4 B8 60.6(3) . . ?
C1 B4 B4 58.47(17) . 12_565 ?
B3 B4 B4 108.8(2) 2_655 12_565 ?
B9 B4 B4 59.71(17) . 12_565 ?
B8 B4 B4 108.3(2) . 12_565 ?
C1 B4 H4A 124.3 . . ?
B3 B4 H4A 120.9 2_655 . ?
B9 B4 H4A 122.3 . . ?
B8 B4 H4A 122.2 . . ?
B4 B4 H4A 121.5 12_565 . ?
B3 B8 B4 59.8(2) 2_655 . ?
B3 B8 B4 59.8(2) 2_655 11_655 ?
B4 B8 B4 107.0(4) . 11_655 ?
B3 B8 B9 107.8(4) 2_655 . ?
B4 B8 B9 59.6(3) . . ?
B4 B8 B9 107.6(4) 11_655 . ?
B3 B8 B9 107.8(4) 2_655 2_655 ?
B4 B8 B9 107.6(4) . 2_655 ?
B4 B8 B9 59.6(3) 11_655 2_655 ?
B9 B8 B9 60.3(4) . 2_655 ?
B3 B8 H8A 121.8 2_655 . ?
B4 B8 H8A 122.3 . . ?
B4 B8 H8A 122.3 11_655 . ?
B9 B8 H8A 121.7 . . ?
B9 B8 H8A 121.7 2_655 . ?
B4 B9 B4 60.6(3) . 12_565 ?
B4 B9 B8 59.8(2) . . ?
B4 B9 B8 108.4(4) 12_565 . ?
B4 B9 B8 108.4(4) . 2_655 ?
B4 B9 B8 59.8(2) 12_565 2_655 ?
B8 B9 B8 108.3(4) . 2_655 ?
B4 B9 B9 107.4(2) . 2_655 ?
B4 B9 B9 107.4(2) 12_565 2_655 ?
B8 B9 B9 59.8(2) . 2_655 ?
B8 B9 B9 59.8(2) 2_655 2_655 ?
B4 B9 H9A 121.7 . . ?
B4 B9 H9A 121.7 12_565 . ?
B8 B9 H9A 121.5 . . ?
B8 B9 H9A 121.5 2_655 . ?
B9 B9 H9A 122.4 2_655 . ?
C7 N1 C3 117.8(4) . . ?
C7 N1 Pt1 125.2(4) . . ?
C3 N1 Pt1 117.0(3) . . ?
N1 Pt1 N1 78.6(2) . 2_655 ?
N1 Pt1 S1 173.19(12) . . ?
N1 Pt1 S1 94.62(12) 2_655 . ?
N1 Pt1 S1 94.62(12) . 2_655 ?
N1 Pt1 S1 173.19(12) 2_655 2_655 ?
S1 Pt1 S1 92.19(7) . 2_655 ?
C1 S1 Pt1 106.79(17) . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.035 0.000 193 40 ' '
2 0.500 -0.033 0.500 193 40 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.150
_database_code_depnum_ccdc_archive 'CCDC 1010435'
