# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fjl236D
_database_code_depnum_ccdc_archive 'CCDC 1043935'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H37 B9 N P2 Rh S, 2 (C H2 Cl2)'
_chemical_formula_sum            'C33 H41 B9 Cl4 N P2 Rh S'
_chemical_formula_weight         887.67

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'
P P 0.1023 0.0942 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   9.8610(10)
_cell_length_b                   10.3668(10)
_cell_length_c                   19.485(2)
_cell_angle_alpha                93.404(2)
_cell_angle_beta                 91.461(2)
_cell_angle_gamma                100.0580(10)
_cell_volume                     1956.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.83

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8089
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_process_details   
;
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;



_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        no-decay
_diffrn_reflns_number            34075
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         29.58
_reflns_number_total             10118
_reflns_number_gt                8620
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP

_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 solved by Patterson methods and anisotropic refinement
 of all non hydrogen atoms was applied.

 The asymmetric unit contains a rhodathiaborane molecule and two solvent 
 dichloromethane molecules. Hydrogen atoms have been observed in Fourier difference 
 maps and freely refined except H60A and H60B in the dichloromethane molecule
 were included from observed positions and refined with displacement riding 
 parameters.

 Residual electron density peaks are observed around the metal atom and they
 have no chemical sense.


;

_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)+(0.0335P)²+1.0106P] 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         10118
_refine_ls_number_parameters     608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_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
Rh1 Rh 0.023091(15) 0.231678(15) 0.251608(7) 0.01315(4) Uani 1 1 d . . .
N1 N 0.13073(16) -0.04857(16) 0.25398(8) 0.0174(3) Uani 1 1 d . . .
P1 P 0.18985(5) 0.29747(5) 0.33339(2) 0.01475(10) Uani 1 1 d . . .
P2 P 0.16762(5) 0.35465(5) 0.18183(2) 0.01494(10) Uani 1 1 d . . .
S1 S -0.18281(5) 0.32079(5) 0.24512(3) 0.02051(10) Uani 1 1 d . . .
B3 B 0.0118(2) 0.0295(2) 0.24916(11) 0.0159(4) Uani 1 1 d . . .
B4 B -0.1983(2) 0.1933(2) 0.31296(11) 0.0211(5) Uani 1 1 d . . .
H4B H -0.225(2) 0.236(2) 0.3607(12) 0.029(6) Uiso 1 1 d . . .
B5 B -0.1725(2) 0.1858(2) 0.17165(11) 0.0194(4) Uani 1 1 d . . .
H5B H -0.183(2) 0.228(2) 0.1231(11) 0.021(6) Uiso 1 1 d . . .
B6 B -0.0795(2) 0.0469(2) 0.17584(11) 0.0168(4) Uani 1 1 d . . .
H6B H -0.049(2) 0.012(2) 0.1272(11) 0.023(6) Uiso 1 1 d . . .
B7 B -0.0976(2) 0.0588(2) 0.31352(11) 0.0182(4) Uani 1 1 d . . .
H7B H -0.080(2) 0.031(2) 0.3674(11) 0.023(6) Uiso 1 1 d . . .
B8 B -0.3191(2) 0.1555(2) 0.23409(12) 0.0214(5) Uani 1 1 d . . .
H8B H -0.423(2) 0.176(2) 0.2287(11) 0.023(6) Uiso 1 1 d . . .
B9 B -0.1568(2) -0.0544(2) 0.24092(11) 0.0191(4) Uani 1 1 d . . .
H9B H -0.172(2) -0.159(2) 0.2401(11) 0.017(5) Uiso 1 1 d . . .
B10 B -0.2744(2) 0.0329(2) 0.28251(11) 0.0208(4) Uani 1 1 d . . .
H10B H -0.356(3) -0.019(2) 0.3110(12) 0.029(6) Uiso 1 1 d . . .
B11 B -0.2607(2) 0.0268(2) 0.18876(11) 0.0202(4) Uani 1 1 d . . .
H11B H -0.336(2) -0.030(2) 0.1505(12) 0.028(6) Uiso 1 1 d . . .
C1 C 0.2310(2) -0.0296(2) 0.20760(11) 0.0214(4) Uani 1 1 d . . .
H1 H 0.220(2) 0.026(2) 0.1750(11) 0.019(6) Uiso 1 1 d . . .
C2 C 0.3413(2) -0.0944(2) 0.20931(12) 0.0258(4) Uani 1 1 d . . .
H2 H 0.406(2) -0.080(2) 0.1787(12) 0.022(6) Uiso 1 1 d . . .
C3 C 0.3493(2) -0.1823(2) 0.25946(12) 0.0260(4) Uani 1 1 d . . .
H3 H 0.423(3) -0.227(3) 0.2603(13) 0.032(7) Uiso 1 1 d . . .
C4 C 0.2464(2) -0.2027(2) 0.30613(11) 0.0250(4) Uani 1 1 d . . .
H4 H 0.250(2) -0.255(3) 0.3421(13) 0.027(6) Uiso 1 1 d . . .
C5 C 0.1384(2) -0.1344(2) 0.30257(10) 0.0216(4) Uani 1 1 d . . .
H5 H 0.065(3) -0.146(2) 0.3359(13) 0.030(7) Uiso 1 1 d . . .
C6 C 0.2425(2) 0.17862(19) 0.38951(9) 0.0180(4) Uani 1 1 d . . .
C7 C 0.3601(2) 0.1232(2) 0.37899(10) 0.0225(4) Uani 1 1 d . . .
H7 H 0.420(2) 0.151(2) 0.3434(11) 0.014(5) Uiso 1 1 d . . .
C8 C 0.3924(2) 0.0288(2) 0.42127(12) 0.0285(5) Uani 1 1 d . . .
H8 H 0.475(3) -0.012(3) 0.4127(13) 0.031(7) Uiso 1 1 d . . .
C9 C 0.3082(3) -0.0113(2) 0.47437(12) 0.0319(5) Uani 1 1 d . . .
H9 H 0.327(3) -0.075(3) 0.5015(13) 0.034(7) Uiso 1 1 d . . .
C10 C 0.1919(3) 0.0429(2) 0.48566(11) 0.0298(5) Uani 1 1 d . . .
H10 H 0.136(3) 0.018(3) 0.5201(14) 0.038(7) Uiso 1 1 d . . .
C11 C 0.1584(2) 0.1376(2) 0.44365(10) 0.0228(4) Uani 1 1 d . . .
H11 H 0.080(3) 0.175(2) 0.4501(12) 0.024(6) Uiso 1 1 d . . .
C12 C 0.1704(2) 0.4312(2) 0.39647(9) 0.0176(4) Uani 1 1 d . . .
C13 C 0.0652(2) 0.5028(2) 0.38708(10) 0.0202(4) Uani 1 1 d . . .
H13 H -0.001(2) 0.479(2) 0.3492(12) 0.021(6) Uiso 1 1 d . . .
C14 C 0.0538(2) 0.6089(2) 0.43268(11) 0.0247(4) Uani 1 1 d . . .
H14 H -0.017(3) 0.657(3) 0.4261(12) 0.029(7) Uiso 1 1 d . . .
C15 C 0.1458(2) 0.6430(2) 0.48806(11) 0.0259(5) Uani 1 1 d . . .
H15 H 0.136(3) 0.709(3) 0.5135(13) 0.034(7) Uiso 1 1 d . . .
C16 C 0.2505(2) 0.5722(2) 0.49847(11) 0.0263(5) Uani 1 1 d . . .
H16 H 0.311(3) 0.590(3) 0.5345(14) 0.035(7) Uiso 1 1 d . . .
C17 C 0.2633(2) 0.4669(2) 0.45304(10) 0.0229(4) Uani 1 1 d . . .
H17 H 0.338(3) 0.420(2) 0.4604(12) 0.028(6) Uiso 1 1 d . . .
C18 C 0.1148(2) 0.4875(2) 0.13594(10) 0.0187(4) Uani 1 1 d . . .
C19 C 0.1554(3) 0.5148(2) 0.06968(11) 0.0278(5) Uani 1 1 d . . .
H19 H 0.199(2) 0.455(2) 0.0442(12) 0.022(6) Uiso 1 1 d . . .
C20 C 0.1276(3) 0.6272(3) 0.04074(12) 0.0359(6) Uani 1 1 d . . .
H20 H 0.158(3) 0.642(3) -0.0010(16) 0.048(8) Uiso 1 1 d . . .
C21 C 0.0599(3) 0.7130(2) 0.07711(12) 0.0306(5) Uani 1 1 d . . .
H21 H 0.045(3) 0.791(3) 0.0593(13) 0.029(7) Uiso 1 1 d . . .
C22 C 0.0169(2) 0.6856(2) 0.14231(12) 0.0267(5) Uani 1 1 d . . .
H22 H -0.028(3) 0.735(3) 0.1660(13) 0.031(7) Uiso 1 1 d . . .
C23 C 0.0431(2) 0.5736(2) 0.17161(11) 0.0228(4) Uani 1 1 d . . .
H23 H 0.015(2) 0.558(2) 0.2150(12) 0.019(6) Uiso 1 1 d . . .
C24 C 0.2433(2) 0.25986(19) 0.11609(9) 0.0169(4) Uani 1 1 d . . .
C25 C 0.3819(2) 0.2487(2) 0.11843(10) 0.0219(4) Uani 1 1 d . . .
H25 H 0.444(2) 0.297(2) 0.1521(12) 0.022(6) Uiso 1 1 d . . .
C26 C 0.4321(2) 0.1640(3) 0.07157(11) 0.0288(5) Uani 1 1 d . . .
H26 H 0.523(3) 0.159(3) 0.0754(13) 0.038(7) Uiso 1 1 d . . .
C27 C 0.3450(3) 0.0904(3) 0.02174(11) 0.0308(5) Uani 1 1 d . . .
H27 H 0.375(3) 0.036(3) -0.0117(13) 0.038(7) Uiso 1 1 d . . .
C28 C 0.2072(2) 0.1022(2) 0.01811(10) 0.0267(5) Uani 1 1 d . . .
H28 H 0.151(3) 0.056(3) -0.0154(13) 0.031(7) Uiso 1 1 d . . .
C29 C 0.1563(2) 0.1864(2) 0.06493(10) 0.0205(4) Uani 1 1 d . . .
H29 H 0.063(3) 0.193(2) 0.0635(12) 0.026(6) Uiso 1 1 d . . .
C30 C 0.3140(2) 0.4480(2) 0.23488(9) 0.0177(4) Uani 1 1 d . . .
H30A H 0.393(2) 0.477(2) 0.2069(12) 0.024(6) Uiso 1 1 d . . .
H30B H 0.279(2) 0.525(2) 0.2544(11) 0.015(5) Uiso 1 1 d . . .
C31 C 0.3509(2) 0.3651(2) 0.29220(9) 0.0175(4) Uani 1 1 d . . .
H31A H 0.416(2) 0.415(2) 0.3259(12) 0.023(6) Uiso 1 1 d . . .
H31B H 0.393(2) 0.292(2) 0.2740(11) 0.018(6) Uiso 1 1 d . . .
C500 C 0.3012(2) 0.2805(2) 0.62002(13) 0.0340(5) Uani 1 1 d . . .
H50A H 0.2829 0.1975 0.6435 0.041 Uiso 1 1 calc R . .
H50B H 0.2335 0.2737 0.5810 0.041 Uiso 1 1 calc R . .
Cl1 Cl -0.51979(8) 0.67251(8) 0.09660(4) 0.05256(18) Uani 1 1 d . . .
Cl2 Cl -0.31861(8) 0.50079(8) 0.11116(5) 0.0599(2) Uani 1 1 d . . .
C600 C -0.3465(3) 0.6579(3) 0.0999(2) 0.0647(10) Uani 1 1 d . . .
H60A H -0.3044 0.6874 0.0567 0.078 Uiso 1 1 calc R . .
H60B H -0.2991 0.7171 0.1382 0.078 Uiso 1 1 calc R . .
Cl3 Cl 0.27964(7) 0.41162(7) 0.67799(3) 0.04229(15) Uani 1 1 d . . .
Cl4 Cl 0.46863(6) 0.30195(7) 0.58845(3) 0.03836(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
Rh1 B3 2.077(2) . ?
Rh1 P1 2.2481(5) . ?
Rh1 P2 2.2748(5) . ?
Rh1 S1 2.3766(5) . ?
Rh1 B7 2.381(2) . ?
Rh1 B6 2.405(2) . ?
Rh1 B5 2.411(2) . ?
Rh1 B4 2.498(2) . ?
N1 C5 1.347(3) . ?
N1 C1 1.353(3) . ?
N1 B3 1.541(3) . ?
P1 C6 1.827(2) . ?
P1 C12 1.8367(19) . ?
P1 C31 1.844(2) . ?
P2 C24 1.8215(19) . ?
P2 C18 1.828(2) . ?
P2 C30 1.845(2) . ?
S1 B4 1.914(2) . ?
S1 B5 1.959(2) . ?
S1 B8 1.981(3) . ?
B3 B6 1.705(3) . ?
B3 B7 1.723(3) . ?
B3 B9 1.735(3) . ?
B4 B10 1.762(3) . ?
B4 B7 1.847(3) . ?
B4 B8 1.899(3) . ?
B4 H4B 1.07(2) . ?
B5 B11 1.779(3) . ?
B5 B6 1.842(3) . ?
B5 B8 1.909(3) . ?
B5 H5B 1.07(2) . ?
B6 B11 1.788(3) . ?
B6 B9 1.794(3) . ?
B6 H6B 1.07(2) . ?
B7 B10 1.800(3) . ?
B7 B9 1.800(3) . ?
B7 H7B 1.12(2) . ?
B8 B10 1.737(3) . ?
B8 B11 1.745(3) . ?
B8 H8B 1.08(2) . ?
B9 B11 1.773(3) . ?
B9 B10 1.774(3) . ?
B9 H9B 1.06(2) . ?
B10 B11 1.833(3) . ?
B10 H10B 1.07(2) . ?
B11 H11B 1.11(2) . ?
C1 C2 1.375(3) . ?
C1 H1 0.90(2) . ?
C2 C3 1.385(3) . ?
C2 H2 0.88(2) . ?
C3 C4 1.377(3) . ?
C3 H3 0.93(3) . ?
C4 C5 1.381(3) . ?
C4 H4 0.92(3) . ?
C5 H5 0.98(3) . ?
C6 C7 1.396(3) . ?
C6 C11 1.398(3) . ?
C7 C8 1.389(3) . ?
C7 H7 0.95(2) . ?
C8 C9 1.381(3) . ?
C8 H8 0.99(3) . ?
C9 C10 1.379(4) . ?
C9 H9 0.91(3) . ?
C10 C11 1.392(3) . ?
C10 H10 0.90(3) . ?
C11 H11 0.94(2) . ?
C12 C13 1.391(3) . ?
C12 C17 1.404(3) . ?
C13 C14 1.394(3) . ?
C13 H13 0.97(2) . ?
C14 C15 1.380(3) . ?
C14 H14 0.94(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.84(3) . ?
C16 C17 1.389(3) . ?
C16 H16 0.90(3) . ?
C17 H17 0.96(2) . ?
C18 C19 1.392(3) . ?
C18 C23 1.397(3) . ?
C19 C20 1.390(3) . ?
C19 H19 0.94(2) . ?
C20 C21 1.376(4) . ?
C20 H20 0.89(3) . ?
C21 C22 1.379(3) . ?
C21 H21 0.93(3) . ?
C22 C23 1.385(3) . ?
C22 H22 0.86(3) . ?
C23 H23 0.91(2) . ?
C24 C25 1.392(3) . ?
C24 C29 1.396(3) . ?
C25 C26 1.389(3) . ?
C25 H25 0.95(2) . ?
C26 C27 1.380(3) . ?
C26 H26 0.91(3) . ?
C27 C28 1.386(3) . ?
C27 H27 0.92(3) . ?
C28 C29 1.388(3) . ?
C28 H28 0.90(3) . ?
C29 H29 0.94(2) . ?
C30 C31 1.523(3) . ?
C30 H30A 0.98(2) . ?
C30 H30B 0.99(2) . ?
C31 H31A 0.97(2) . ?
C31 H31B 0.97(2) . ?
C500 Cl4 1.759(2) . ?
C500 Cl3 1.760(2) . ?
C500 H50A 0.9900 . ?
C500 H50B 0.9900 . ?
Cl1 C600 1.742(3) . ?
Cl2 C600 1.723(3) . ?
C600 H60A 0.9900 . ?
C600 H60B 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
B3 Rh1 P1 100.70(6) . . ?
B3 Rh1 P2 120.35(6) . . ?
P1 Rh1 P2 85.015(19) . . ?
B3 Rh1 S1 119.69(6) . . ?
P1 Rh1 S1 123.234(19) . . ?
P2 Rh1 S1 103.952(19) . . ?
B3 Rh1 B7 44.82(8) . . ?
P1 Rh1 B7 95.17(5) . . ?
P2 Rh1 B7 164.99(6) . . ?
S1 Rh1 B7 88.54(6) . . ?
B3 Rh1 B6 43.96(8) . . ?
P1 Rh1 B6 142.84(5) . . ?
P2 Rh1 B6 102.66(5) . . ?
S1 Rh1 B6 90.57(5) . . ?
B7 Rh1 B6 68.40(7) . . ?
B3 Rh1 B5 85.78(8) . . ?
P1 Rh1 B5 171.52(6) . . ?
P2 Rh1 B5 96.48(6) . . ?
S1 Rh1 B5 48.29(6) . . ?
B7 Rh1 B5 85.55(8) . . ?
B6 Rh1 B5 44.97(8) . . ?
B3 Rh1 B4 86.00(8) . . ?
P1 Rh1 B4 106.07(5) . . ?
P2 Rh1 B4 149.59(6) . . ?
S1 Rh1 B4 46.17(6) . . ?
B7 Rh1 B4 44.43(8) . . ?
B6 Rh1 B4 85.65(7) . . ?
B5 Rh1 B4 68.67(7) . . ?
C5 N1 C1 119.08(17) . . ?
C5 N1 B3 122.40(16) . . ?
C1 N1 B3 118.52(16) . . ?
C6 P1 C12 101.04(9) . . ?
C6 P1 C31 103.33(9) . . ?
C12 P1 C31 102.26(9) . . ?
C6 P1 Rh1 119.99(6) . . ?
C12 P1 Rh1 118.79(6) . . ?
C31 P1 Rh1 109.09(6) . . ?
C24 P2 C18 104.13(9) . . ?
C24 P2 C30 105.79(9) . . ?
C18 P2 C30 100.05(9) . . ?
C24 P2 Rh1 114.53(7) . . ?
C18 P2 Rh1 121.89(7) . . ?
C30 P2 Rh1 108.55(6) . . ?
B4 S1 B5 91.28(10) . . ?
B4 S1 B8 58.33(10) . . ?
B5 S1 B8 57.97(10) . . ?
B4 S1 Rh1 70.25(7) . . ?
B5 S1 Rh1 66.77(7) . . ?
B8 S1 Rh1 99.36(7) . . ?
N1 B3 B6 125.51(16) . . ?
N1 B3 B7 126.67(16) . . ?
B6 B3 B7 103.41(15) . . ?
N1 B3 B9 119.41(17) . . ?
B6 B3 B9 62.88(13) . . ?
B7 B3 B9 62.76(13) . . ?
N1 B3 Rh1 128.33(14) . . ?
B6 B3 Rh1 78.28(11) . . ?
B7 B3 Rh1 76.96(11) . . ?
B9 B3 Rh1 112.26(13) . . ?
B10 B4 B7 59.76(13) . . ?
B10 B4 B8 56.51(13) . . ?
B7 B4 B8 105.94(15) . . ?
B10 B4 S1 114.85(14) . . ?
B7 B4 S1 123.94(14) . . ?
B8 B4 S1 62.60(11) . . ?
B10 B4 Rh1 103.11(12) . . ?
B7 B4 Rh1 64.43(10) . . ?
B8 B4 Rh1 97.63(11) . . ?
S1 B4 Rh1 63.58(7) . . ?
B10 B4 H4B 121.5(14) . . ?
B7 B4 H4B 119.1(13) . . ?
B8 B4 H4B 123.9(13) . . ?
S1 B4 H4B 109.8(13) . . ?
Rh1 B4 H4B 130.3(13) . . ?
B11 B5 B6 59.16(13) . . ?
B11 B5 B8 56.35(12) . . ?
B6 B5 B8 106.63(15) . . ?
B11 B5 S1 113.91(14) . . ?
B6 B5 S1 126.75(13) . . ?
B8 B5 S1 61.61(10) . . ?
B11 B5 Rh1 105.59(12) . . ?
B6 B5 Rh1 67.34(9) . . ?
B8 B5 Rh1 100.31(11) . . ?
S1 B5 Rh1 64.94(7) . . ?
B11 B5 H5B 122.4(12) . . ?
B6 B5 H5B 118.8(12) . . ?
B8 B5 H5B 122.9(12) . . ?
S1 B5 H5B 108.3(12) . . ?
Rh1 B5 H5B 127.3(12) . . ?
B3 B6 B11 112.27(15) . . ?
B3 B6 B9 59.37(12) . . ?
B11 B6 B9 59.31(13) . . ?
B3 B6 B5 119.50(15) . . ?
B11 B6 B5 58.67(13) . . ?
B9 B6 B5 107.26(15) . . ?
B3 B6 Rh1 57.76(10) . . ?
B11 B6 Rh1 105.52(12) . . ?
B9 B6 Rh1 97.01(11) . . ?
B5 B6 Rh1 67.68(10) . . ?
B3 B6 H6B 120.1(12) . . ?
B11 B6 H6B 116.9(12) . . ?
B9 B6 H6B 125.1(13) . . ?
B5 B6 H6B 114.3(12) . . ?
Rh1 B6 H6B 130.8(13) . . ?
B3 B7 B10 111.82(15) . . ?
B3 B7 B9 58.96(12) . . ?
B10 B7 B9 59.05(12) . . ?
B3 B7 B4 122.81(16) . . ?
B10 B7 B4 57.76(13) . . ?
B9 B7 B4 107.91(15) . . ?
B3 B7 Rh1 58.22(10) . . ?
B10 B7 Rh1 106.49(13) . . ?
B9 B7 Rh1 97.69(12) . . ?
B4 B7 Rh1 71.14(11) . . ?
B3 B7 H7B 121.3(12) . . ?
B10 B7 H7B 116.1(12) . . ?
B9 B7 H7B 125.7(12) . . ?
B4 B7 H7B 110.7(12) . . ?
Rh1 B7 H7B 130.1(12) . . ?
B10 B8 B11 63.52(14) . . ?
B10 B8 B4 57.76(13) . . ?
B11 B8 B4 104.12(15) . . ?
B10 B8 B5 102.95(15) . . ?
B11 B8 B5 58.05(13) . . ?
B4 B8 B5 93.29(14) . . ?
B10 B8 S1 112.74(14) . . ?
B11 B8 S1 114.38(14) . . ?
B4 B8 S1 59.08(10) . . ?
B5 B8 S1 60.42(10) . . ?
B10 B8 H8B 124.2(12) . . ?
B11 B8 H8B 124.1(12) . . ?
B4 B8 H8B 127.1(12) . . ?
B5 B8 H8B 128.6(12) . . ?
S1 B8 H8B 110.6(13) . . ?
B3 B9 B11 111.59(17) . . ?
B3 B9 B10 112.49(16) . . ?
B11 B9 B10 62.25(13) . . ?
B3 B9 B6 57.75(12) . . ?
B11 B9 B6 60.17(13) . . ?
B10 B9 B6 106.49(16) . . ?
B3 B9 B7 58.29(12) . . ?
B11 B9 B7 105.84(16) . . ?
B10 B9 B7 60.46(12) . . ?
B6 B9 B7 96.90(15) . . ?
B3 B9 H9B 117.4(12) . . ?
B11 B9 H9B 121.2(12) . . ?
B10 B9 H9B 120.3(12) . . ?
B6 B9 H9B 126.9(11) . . ?
B7 B9 H9B 126.6(11) . . ?
B8 B10 B4 65.73(14) . . ?
B8 B10 B9 112.82(16) . . ?
B4 B10 B9 113.04(16) . . ?
B8 B10 B7 115.48(17) . . ?
B4 B10 B7 62.48(13) . . ?
B9 B10 B7 60.49(12) . . ?
B8 B10 B11 58.45(13) . . ?
B4 B10 B11 106.22(16) . . ?
B9 B10 B11 58.84(12) . . ?
B7 B10 B11 103.37(14) . . ?
B8 B10 H10B 115.3(13) . . ?
B4 B10 H10B 118.3(13) . . ?
B9 B10 H10B 119.9(13) . . ?
B7 B10 H10B 121.7(13) . . ?
B11 B10 H10B 126.9(13) . . ?
B8 B11 B9 112.50(16) . . ?
B8 B11 B5 65.60(14) . . ?
B9 B11 B5 111.05(16) . . ?
B8 B11 B6 116.72(17) . . ?
B9 B11 B6 60.52(12) . . ?
B5 B11 B6 62.17(13) . . ?
B8 B11 B10 58.03(13) . . ?
B9 B11 B10 58.91(12) . . ?
B5 B11 B10 104.43(16) . . ?
B6 B11 B10 104.26(15) . . ?
B8 B11 H11B 114.6(13) . . ?
B9 B11 H11B 120.4(13) . . ?
B5 B11 H11B 120.3(13) . . ?
B6 B11 H11B 121.3(12) . . ?
B10 B11 H11B 126.5(13) . . ?
N1 C1 C2 121.8(2) . . ?
N1 C1 H1 116.3(14) . . ?
C2 C1 H1 121.9(14) . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 H2 120.0(15) . . ?
C3 C2 H2 120.9(15) . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 121.8(16) . . ?
C2 C3 H3 119.1(16) . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 122.3(15) . . ?
C5 C4 H4 118.0(15) . . ?
N1 C5 C4 121.37(19) . . ?
N1 C5 H5 117.4(15) . . ?
C4 C5 H5 121.2(15) . . ?
C7 C6 C11 118.61(19) . . ?
C7 C6 P1 122.77(15) . . ?
C11 C6 P1 118.57(15) . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.2(13) . . ?
C6 C7 H7 120.2(13) . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.7(15) . . ?
C7 C8 H8 120.1(15) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 119.4(17) . . ?
C8 C9 H9 120.7(17) . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 121.1(18) . . ?
C11 C10 H10 118.5(18) . . ?
C10 C11 C6 120.2(2) . . ?
C10 C11 H11 121.7(15) . . ?
C6 C11 H11 118.0(15) . . ?
C13 C12 C17 118.79(18) . . ?
C13 C12 P1 119.85(14) . . ?
C17 C12 P1 121.31(15) . . ?
C12 C13 C14 120.32(19) . . ?
C12 C13 H13 120.4(14) . . ?
C14 C13 H13 119.3(14) . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.4(15) . . ?
C13 C14 H14 120.3(15) . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 116.7(18) . . ?
C16 C15 H15 123.2(18) . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 122.5(17) . . ?
C17 C16 H16 117.5(17) . . ?
C16 C17 C12 120.5(2) . . ?
C16 C17 H17 119.0(15) . . ?
C12 C17 H17 120.6(15) . . ?
C19 C18 C23 118.55(19) . . ?
C19 C18 P2 122.80(16) . . ?
C23 C18 P2 118.29(15) . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 120.5(14) . . ?
C18 C19 H19 119.2(14) . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20 122(2) . . ?
C19 C20 H20 117(2) . . ?
C20 C21 C22 119.6(2) . . ?
C20 C21 H21 121.3(15) . . ?
C22 C21 H21 119.0(15) . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22 122.2(17) . . ?
C23 C22 H22 117.4(17) . . ?
C22 C23 C18 120.5(2) . . ?
C22 C23 H23 119.2(15) . . ?
C18 C23 H23 120.3(15) . . ?
C25 C24 C29 118.75(18) . . ?
C25 C24 P2 122.51(15) . . ?
C29 C24 P2 118.49(15) . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 117.9(14) . . ?
C24 C25 H25 121.5(14) . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 122.0(17) . . ?
C25 C26 H26 117.7(17) . . ?
C26 C27 C28 119.7(2) . . ?
C26 C27 H27 123.1(17) . . ?
C28 C27 H27 117.0(17) . . ?
C27 C28 C29 120.3(2) . . ?
C27 C28 H28 119.4(16) . . ?
C29 C28 H28 120.3(16) . . ?
C28 C29 C24 120.36(19) . . ?
C28 C29 H29 120.8(15) . . ?
C24 C29 H29 118.8(15) . . ?
C31 C30 P2 109.58(14) . . ?
C31 C30 H30A 112.0(14) . . ?
P2 C30 H30A 111.4(14) . . ?
C31 C30 H30B 110.2(12) . . ?
P2 C30 H30B 104.2(13) . . ?
H30A C30 H30B 109.2(19) . . ?
C30 C31 P1 107.65(13) . . ?
C30 C31 H31A 112.2(14) . . ?
P1 C31 H31A 110.3(14) . . ?
C30 C31 H31B 111.2(13) . . ?
P1 C31 H31B 108.6(13) . . ?
H31A C31 H31B 106.9(19) . . ?
Cl4 C500 Cl3 111.67(14) . . ?
Cl4 C500 H50A 109.3 . . ?
Cl3 C500 H50A 109.3 . . ?
Cl4 C500 H50B 109.3 . . ?
Cl3 C500 H50B 109.3 . . ?
H50A C500 H50B 107.9 . . ?
Cl2 C600 Cl1 114.03(19) . . ?
Cl2 C600 H60A 108.7 . . ?
Cl1 C600 H60A 108.7 . . ?
Cl2 C600 H60B 108.7 . . ?
Cl1 C600 H60B 108.7 . . ?
H60A C600 H60B 107.6 . . ?

_diffrn_measured_fraction_theta_max 0.921
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.076
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compnd_3
_database_code_depnum_ccdc_archive 'CCDC 1044383'
_audit_update_record             
;
2015-01-20 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C31 H38 B9 N P2 Rh S, C F3 O3 S, C H F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C34 H41 B9 Cl2 F6 N O6 P2 Rh S3'
_chemical_formula_weight         1102.90

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/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                   11.2683(15)
_cell_length_b                   20.906(3)
_cell_length_c                   39.689(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.817(2)
_cell_angle_gamma                90.00
_cell_volume                     9345(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8832
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.78

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.074
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4448
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7443
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_process_details   
;
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            42710
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.03
_diffrn_reflns_theta_max         26.37
_reflns_number_total             9525
_reflns_number_gt                7488
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ENCIFER


_refine_special_details          'Dichloromethane disordered in the structure'

_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)+(0.0001P)²+336.6732P] 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     SHELXL
_refine_ls_extinction_coef       0.00035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9525
_refine_ls_number_parameters     587
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.1114
_refine_ls_wR_factor_ref         0.2554
_refine_ls_wR_factor_gt          0.2482
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_restrained_S_all      1.271
_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
B1 B 0.0790(11) 0.3349(6) 0.4458(3) 0.032(3) Uani 1 1 d . . .
H1B H -0.0031 0.3064 0.4448 0.038 Uiso 1 1 calc R . .
B2 B 0.1411(11) 0.3518(6) 0.4861(3) 0.031(3) Uani 1 1 d . . .
H2B H 0.0987 0.3344 0.5089 0.037 Uiso 1 1 calc R . .
B3 B 0.2164(11) 0.2988(5) 0.4549(3) 0.026(3) Uani 1 1 d . . .
H3B H 0.2238 0.2469 0.4589 0.032 Uiso 1 1 calc R . .
B4 B 0.1840(9) 0.3266(5) 0.4132(3) 0.023(2) Uani 1 1 d . . .
H4B H 0.1673 0.2932 0.3922 0.027 Uiso 1 1 calc R . .
B5 B 0.1019(10) 0.3998(5) 0.4175(3) 0.025(2) Uani 1 1 d . . .
H5B H 0.0333 0.4139 0.3986 0.030 Uiso 1 1 calc R . .
B6 B 0.0866(9) 0.4160(6) 0.4612(3) 0.025(2) Uani 1 1 d . . .
H6B H 0.0086 0.4424 0.4696 0.030 Uiso 1 1 calc R . .
S7 S 0.3164(2) 0.35529(11) 0.48528(6) 0.0226(5) Uani 1 1 d . . .
Rh8 Rh 0.37675(6) 0.33509(3) 0.429034(18) 0.0182(2) Uani 1 1 d . . .
B9 B 0.2535(10) 0.4038(5) 0.4073(3) 0.020(2) Uani 1 1 d . . .
B10 B 0.1930(10) 0.4581(5) 0.4390(3) 0.024(2) Uani 1 1 d . . .
H10B H 0.2252 0.5072 0.4355 0.029 Uiso 1 1 calc R . .
B11 B 0.2160(10) 0.4293(6) 0.4830(3) 0.026(2) Uani 1 1 d . . .
H11B H 0.2547 0.4660 0.4999 0.031 Uiso 1 1 calc R . .
P1 P 0.4516(2) 0.29882(12) 0.38003(6) 0.0194(5) Uani 1 1 d . . .
P2 P 0.5737(2) 0.36760(12) 0.43974(6) 0.0197(5) Uani 1 1 d . . .
C1 C 0.5992(8) 0.3321(6) 0.3741(3) 0.029(2) Uani 1 1 d . . .
H1A H 0.6412 0.3062 0.3581 0.035 Uiso 1 1 calc R . .
H1C H 0.5921 0.3751 0.3651 0.035 Uiso 1 1 calc R . .
C2 C 0.6693(9) 0.3337(6) 0.4079(3) 0.033(2) Uani 1 1 d . . .
H2A H 0.7400 0.3597 0.4059 0.040 Uiso 1 1 calc R . .
H2C H 0.6934 0.2907 0.4143 0.040 Uiso 1 1 calc R . .
C3 C 0.3835(9) 0.3023(5) 0.3386(2) 0.023(2) Uani 1 1 d . . .
C4 C 0.2885(10) 0.2600(5) 0.3301(3) 0.032(2) Uani 1 1 d . . .
H4 H 0.2587 0.2328 0.3463 0.038 Uiso 1 1 calc R . .
C5 C 0.2406(11) 0.2595(6) 0.2975(3) 0.042(3) Uani 1 1 d . . .
H5 H 0.1811 0.2302 0.2918 0.050 Uiso 1 1 calc R . .
C6 C 0.2790(13) 0.3013(6) 0.2734(3) 0.048(3) Uani 1 1 d . . .
H6 H 0.2427 0.3020 0.2521 0.058 Uiso 1 1 calc R . .
C7 C 0.3728(12) 0.3426(6) 0.2813(3) 0.043(3) Uani 1 1 d . . .
H7 H 0.4016 0.3696 0.2648 0.052 Uiso 1 1 calc R . .
C8 C 0.4237(11) 0.3440(5) 0.3136(3) 0.035(3) Uani 1 1 d . . .
H8 H 0.4846 0.3727 0.3188 0.042 Uiso 1 1 calc R . .
C9 C 0.4769(8) 0.2143(5) 0.3867(3) 0.022(2) Uani 1 1 d . . .
C10 C 0.4202(10) 0.1811(5) 0.4121(3) 0.029(2) Uani 1 1 d . . .
H10 H 0.3714 0.2033 0.4265 0.035 Uiso 1 1 calc R . .
C11 C 0.4347(10) 0.1159(5) 0.4163(3) 0.033(2) Uani 1 1 d . . .
H11 H 0.3976 0.0949 0.4337 0.040 Uiso 1 1 calc R . .
C12 C 0.5052(12) 0.0816(6) 0.3943(3) 0.048(4) Uani 1 1 d . . .
H12 H 0.5141 0.0376 0.3966 0.057 Uiso 1 1 calc R . .
C13 C 0.5621(12) 0.1145(6) 0.3688(3) 0.045(3) Uani 1 1 d . . .
H13 H 0.6099 0.0921 0.3543 0.054 Uiso 1 1 calc R . .
C14 C 0.5489(10) 0.1790(5) 0.3649(3) 0.034(3) Uani 1 1 d . . .
H14 H 0.5876 0.1998 0.3477 0.041 Uiso 1 1 calc R . .
C15 C 0.6523(8) 0.3525(4) 0.4793(2) 0.021(2) Uani 1 1 d . . .
C16 C 0.7546(8) 0.3871(5) 0.4877(3) 0.025(2) Uani 1 1 d . . .
H16 H 0.7828 0.4173 0.4726 0.030 Uiso 1 1 calc R . .
C17 C 0.8143(9) 0.3770(5) 0.5181(3) 0.027(2) Uani 1 1 d . . .
H17 H 0.8821 0.4007 0.5235 0.032 Uiso 1 1 calc R . .
C18 C 0.7743(9) 0.3318(5) 0.5408(2) 0.028(2) Uani 1 1 d . . .
H18 H 0.8150 0.3255 0.5612 0.034 Uiso 1 1 calc R . .
C19 C 0.6727(9) 0.2959(5) 0.5327(3) 0.030(2) Uani 1 1 d . . .
H19 H 0.6457 0.2653 0.5476 0.036 Uiso 1 1 calc R . .
C20 C 0.6124(8) 0.3065(5) 0.5022(2) 0.022(2) Uani 1 1 d . . .
H20 H 0.5447 0.2827 0.4967 0.026 Uiso 1 1 calc R . .
C21 C 0.5832(9) 0.4542(5) 0.4347(2) 0.024(2) Uani 1 1 d . . .
C22 C 0.5102(9) 0.4915(5) 0.4549(2) 0.024(2) Uani 1 1 d . . .
H22 H 0.4640 0.4716 0.4708 0.029 Uiso 1 1 calc R . .
C23 C 0.5059(10) 0.5577(5) 0.4514(3) 0.030(2) Uani 1 1 d . . .
H23 H 0.4587 0.5821 0.4653 0.036 Uiso 1 1 calc R . .
C24 C 0.5728(10) 0.5871(5) 0.4270(3) 0.035(3) Uani 1 1 d . . .
H24 H 0.5691 0.6312 0.4241 0.043 Uiso 1 1 calc R . .
C25 C 0.6448(11) 0.5506(5) 0.4072(3) 0.035(3) Uani 1 1 d . . .
H25 H 0.6918 0.5701 0.3913 0.042 Uiso 1 1 calc R . .
C26 C 0.6470(9) 0.4845(5) 0.4109(3) 0.030(2) Uani 1 1 d . . .
H26 H 0.6935 0.4603 0.3968 0.036 Uiso 1 1 calc R . .
N1 N 0.2736(7) 0.4360(4) 0.3735(2) 0.0223(17) Uani 1 1 d . . .
C27 C 0.3539(10) 0.4837(5) 0.3708(3) 0.028(2) Uani 1 1 d . . .
H27 H 0.4031 0.4935 0.3894 0.034 Uiso 1 1 calc R . .
C28 C 0.3651(12) 0.5183(5) 0.3414(3) 0.040(3) Uani 1 1 d . . .
H28 H 0.4235 0.5495 0.3398 0.048 Uiso 1 1 calc R . .
C29 C 0.2887(15) 0.5059(6) 0.3149(3) 0.056(4) Uani 1 1 d . . .
H29 H 0.2918 0.5305 0.2954 0.067 Uiso 1 1 calc R . .
C30 C 0.2060(13) 0.4564(6) 0.3168(3) 0.045(3) Uani 1 1 d . . .
H30 H 0.1551 0.4468 0.2986 0.054 Uiso 1 1 calc R . .
C31 C 0.2020(11) 0.4223(5) 0.3463(3) 0.031(2) Uani 1 1 d . . .
H31 H 0.1483 0.3887 0.3477 0.037 Uiso 1 1 calc R . .
S3 S 0.8522(3) 0.22079(14) 0.31278(8) 0.0363(7) Uani 1 1 d . . .
O1 O 0.7469(7) 0.2564(5) 0.3141(2) 0.054(3) Uani 1 1 d . . .
O2 O 0.8414(14) 0.1559(5) 0.3060(3) 0.103(5) Uani 1 1 d . . .
O3 O 0.9389(10) 0.2494(7) 0.2927(4) 0.117(6) Uani 1 1 d . . .
C51 C 0.9152(15) 0.2235(10) 0.3543(5) 0.076(6) Uani 1 1 d . . .
F1 F 1.0200(7) 0.1923(4) 0.3577(2) 0.070(3) Uani 1 1 d . . .
F2 F 0.8500(11) 0.1989(13) 0.3761(2) 0.204(12) Uani 1 1 d . . .
F3 F 0.9368(17) 0.2831(8) 0.3627(5) 0.210(12) Uani 1 1 d . . .
S4A S 0.7498(6) 0.9624(3) 0.18623(17) 0.0409(14) Uani 0.50 1 d PD A 1
O4A O 0.8747(11) 0.9746(8) 0.1814(4) 0.046(4) Uiso 0.50 1 d PD A 1
O5A O 0.6896(14) 0.9355(9) 0.1571(3) 0.058(5) Uiso 0.50 1 d PD A 1
O6A O 0.7273(14) 0.9301(9) 0.2174(3) 0.049(5) Uiso 0.50 1 d PD A 1
C52A C 0.6846(14) 1.0399(10) 0.1908(4) 0.045(6) Uiso 0.50 1 d PD A 1
F4A F 0.5691(12) 1.0341(8) 0.1945(4) 0.065(5) Uiso 0.50 1 d PD A 1
F5A F 0.7021(16) 1.0766(9) 0.1641(4) 0.079(6) Uiso 0.50 1 d PD A 1
F6A F 0.7294(14) 1.0704(8) 0.2178(4) 0.061(5) Uiso 0.50 1 d PD A 1
S4B S 0.8056(6) 0.9769(3) 0.20195(15) 0.0341(13) Uani 0.50 1 d PD B 2
O4B O 0.7980(14) 0.9504(9) 0.1685(3) 0.055(5) Uiso 0.50 1 d PD B 2
O5B O 0.7140(12) 0.9570(10) 0.2239(3) 0.047(5) Uiso 0.50 1 d PD B 2
O6B O 0.9242(10) 0.9740(9) 0.2170(4) 0.051(5) Uiso 0.50 1 d PD B 2
C52B C 0.7795(13) 1.0620(10) 0.1960(4) 0.044(6) Uiso 0.50 1 d PD B 2
F4B F 0.8635(14) 1.0898(9) 0.1784(4) 0.074(5) Uiso 0.50 1 d PD B 2
F5B F 0.7802(14) 1.0900(8) 0.2261(3) 0.059(4) Uiso 0.50 1 d PD B 2
F6B F 0.6760(13) 1.0749(10) 0.1807(4) 0.076(6) Uiso 0.50 1 d PD B 2
Cl1 Cl 0.5626(11) 0.0943(6) 0.2797(3) 0.105(4) Uani 0.50 1 d P . .
Cl2 Cl 0.5374(8) 0.1773(4) 0.2707(2) 0.089(2) Uani 0.50 1 d P . .
C98 C 0.5374(8) 0.1773(4) 0.2707(2) 0.089(2) Uani 0.50 1 d P . .
Cl3 Cl 0.5309(10) 0.8730(5) 0.2211(3) 0.091(3) Uiso 0.50 1 d P . .
Cl4 Cl 0.9513(16) 0.1393(9) 0.2411(5) 0.173(7) Uiso 0.50 1 d P . .
C99 C 1.0080(17) 1.0316(9) 0.2280(5) 0.022(4) Uiso 0.50 1 d P . .


_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
B1 B3 1.749(17) . ?
B1 B2 1.759(19) . ?
B1 B5 1.786(17) . ?
B1 B4 1.789(16) . ?
B1 B6 1.802(17) . ?
B2 B6 1.764(17) . ?
B2 B11 1.832(17) . ?
B2 B3 1.883(17) . ?
B2 S7 1.978(13) . ?
B3 B4 1.779(16) . ?
B3 S7 2.008(13) . ?
B3 Rh8 2.238(12) . ?
B4 B5 1.798(16) . ?
B4 B9 1.812(16) . ?
B4 Rh8 2.248(11) . ?
B5 B9 1.770(16) . ?
B5 B6 1.779(17) . ?
B5 B10 1.792(16) . ?
B6 B11 1.695(16) . ?
B6 B10 1.748(16) . ?
S7 B11 1.917(12) . ?
S7 Rh8 2.392(3) . ?
Rh8 B9 2.159(10) . ?
Rh8 P1 2.274(3) . ?
Rh8 P2 2.347(3) . ?
B9 N1 1.524(13) . ?
B9 B10 1.842(16) . ?
B10 B11 1.858(17) . ?
P1 C3 1.796(10) . ?
P1 C9 1.809(10) . ?
P1 C1 1.825(10) . ?
P2 C15 1.807(10) . ?
P2 C21 1.824(10) . ?
P2 C2 1.830(10) . ?
C1 C2 1.533(14) . ?
C3 C8 1.404(15) . ?
C3 C4 1.420(14) . ?
C4 C5 1.387(16) . ?
C5 C6 1.374(18) . ?
C6 C7 1.394(18) . ?
C7 C8 1.389(15) . ?
C9 C10 1.394(15) . ?
C9 C14 1.414(14) . ?
C10 C11 1.383(14) . ?
C11 C12 1.396(18) . ?
C12 C13 1.40(2) . ?
C13 C14 1.364(16) . ?
C15 C16 1.392(14) . ?
C15 C20 1.405(14) . ?
C16 C17 1.380(14) . ?
C17 C18 1.390(15) . ?
C18 C19 1.397(14) . ?
C19 C20 1.387(14) . ?
C21 C26 1.360(15) . ?
C21 C22 1.403(14) . ?
C22 C23 1.393(14) . ?
C23 C24 1.389(16) . ?
C24 C25 1.380(17) . ?
C25 C26 1.389(15) . ?
N1 C27 1.352(13) . ?
N1 C31 1.357(13) . ?
C27 C28 1.381(15) . ?
C28 C29 1.365(18) . ?
C29 C30 1.39(2) . ?
C30 C31 1.375(16) . ?
S3 O2 1.387(10) . ?
S3 O1 1.404(9) . ?
S3 O3 1.412(10) . ?
S3 C51 1.773(16) . ?
C51 F2 1.26(3) . ?
C51 F3 1.31(2) . ?
C51 F1 1.353(17) . ?
S4A O5A 1.437(11) . ?
S4A O6A 1.440(10) . ?
S4A O4A 1.449(11) . ?
S4A C52A 1.79(2) . ?
C52A F4A 1.321(13) . ?
C52A F5A 1.326(13) . ?
C52A F6A 1.331(13) . ?
S4B O5B 1.433(10) . ?
S4B O4B 1.438(11) . ?
S4B O6B 1.448(11) . ?
S4B C52B 1.82(2) . ?
O6B C99 1.58(2) . ?
C52B F6B 1.325(13) . ?
C52B F4B 1.327(13) . ?
C52B F5B 1.331(13) . ?
Cl1 Cl2 1.793(14) . ?
Cl2 C98 1.822(14) 2_655 ?
Cl2 Cl2 1.822(14) 2_655 ?
Cl3 Cl3 2.42(2) 2_655 ?
Cl4 Cl4 1.29(3) 2_755 ?
C99 C99 1.76(4) 2_755 ?

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
B3 B1 B2 64.9(7) . . ?
B3 B1 B5 108.2(8) . . ?
B2 B1 B5 110.9(8) . . ?
B3 B1 B4 60.4(6) . . ?
B2 B1 B4 115.0(9) . . ?
B5 B1 B4 60.4(7) . . ?
B3 B1 B6 107.7(8) . . ?
B2 B1 B6 59.4(7) . . ?
B5 B1 B6 59.4(7) . . ?
B4 B1 B6 108.0(8) . . ?
B1 B2 B6 61.6(7) . . ?
B1 B2 B11 106.8(8) . . ?
B6 B2 B11 56.2(6) . . ?
B1 B2 B3 57.3(7) . . ?
B6 B2 B3 103.6(8) . . ?
B11 B2 B3 105.0(8) . . ?
B1 B2 S7 111.2(8) . . ?
B6 B2 S7 107.1(7) . . ?
B11 B2 S7 60.3(5) . . ?
B3 B2 S7 62.6(6) . . ?
B1 B3 B4 60.9(7) . . ?
B1 B3 B2 57.8(7) . . ?
B4 B3 B2 109.5(8) . . ?
B1 B3 S7 110.3(7) . . ?
B4 B3 S7 117.4(7) . . ?
B2 B3 S7 61.0(5) . . ?
B1 B3 Rh8 118.8(7) . . ?
B4 B3 Rh8 66.9(5) . . ?
B2 B3 Rh8 119.3(7) . . ?
S7 B3 Rh8 68.3(4) . . ?
B3 B4 B1 58.7(7) . . ?
B3 B4 B5 106.4(8) . . ?
B1 B4 B5 59.8(7) . . ?
B3 B4 B9 109.6(8) . . ?
B1 B4 B9 107.9(8) . . ?
B5 B4 B9 58.7(6) . . ?
B3 B4 Rh8 66.3(5) . . ?
B1 B4 Rh8 116.5(7) . . ?
B5 B4 Rh8 113.7(7) . . ?
B9 B4 Rh8 63.2(5) . . ?
B9 B5 B6 109.8(8) . . ?
B9 B5 B1 109.9(8) . . ?
B6 B5 B1 60.7(7) . . ?
B9 B5 B10 62.3(6) . . ?
B6 B5 B10 58.6(6) . . ?
B1 B5 B10 108.0(8) . . ?
B9 B5 B4 61.0(6) . . ?
B6 B5 B4 108.6(8) . . ?
B1 B5 B4 59.9(6) . . ?
B10 B5 B4 109.6(8) . . ?
B11 B6 B10 65.3(7) . . ?
B11 B6 B2 63.9(7) . . ?
B10 B6 B2 115.7(8) . . ?
B11 B6 B5 114.9(8) . . ?
B10 B6 B5 61.0(6) . . ?
B2 B6 B5 111.0(8) . . ?
B11 B6 B1 111.0(8) . . ?
B10 B6 B1 109.3(8) . . ?
B2 B6 B1 59.1(7) . . ?
B5 B6 B1 59.8(7) . . ?
B11 S7 B2 56.1(5) . . ?
B11 S7 B3 97.3(5) . . ?
B2 S7 B3 56.4(5) . . ?
B11 S7 Rh8 106.4(4) . . ?
B2 S7 Rh8 108.8(4) . . ?
B3 S7 Rh8 60.4(3) . . ?
B9 Rh8 B3 83.7(4) . . ?
B9 Rh8 B4 48.5(4) . . ?
B3 Rh8 B4 46.7(4) . . ?
B9 Rh8 P1 97.5(3) . . ?
B3 Rh8 P1 127.3(3) . . ?
B4 Rh8 P1 96.7(3) . . ?
B9 Rh8 P2 118.2(3) . . ?
B3 Rh8 P2 141.9(3) . . ?
B4 Rh8 P2 166.6(3) . . ?
P1 Rh8 P2 82.96(9) . . ?
B9 Rh8 S7 93.3(3) . . ?
B3 Rh8 S7 51.3(3) . . ?
B4 Rh8 S7 88.5(3) . . ?
P1 Rh8 S7 168.85(9) . . ?
P2 Rh8 S7 94.30(9) . . ?
N1 B9 B5 113.2(8) . . ?
N1 B9 B4 125.9(8) . . ?
B5 B9 B4 60.2(6) . . ?
N1 B9 B10 113.4(7) . . ?
B5 B9 B10 59.4(6) . . ?
B4 B9 B10 106.8(8) . . ?
N1 B9 Rh8 122.3(7) . . ?
B5 B9 Rh8 119.3(7) . . ?
B4 B9 Rh8 68.3(5) . . ?
B10 B9 Rh8 112.5(6) . . ?
B6 B10 B5 60.3(7) . . ?
B6 B10 B9 108.0(8) . . ?
B5 B10 B9 58.3(6) . . ?
B6 B10 B11 56.0(6) . . ?
B5 B10 B11 106.7(8) . . ?
B9 B10 B11 113.5(8) . . ?
B6 B11 B2 59.9(7) . . ?
B6 B11 B10 58.7(7) . . ?
B2 B11 B10 107.3(8) . . ?
B6 B11 S7 112.8(8) . . ?
B2 B11 S7 63.6(5) . . ?
B10 B11 S7 111.7(7) . . ?
C3 P1 C9 103.5(4) . . ?
C3 P1 C1 103.4(5) . . ?
C9 P1 C1 104.6(5) . . ?
C3 P1 Rh8 127.7(3) . . ?
C9 P1 Rh8 105.2(3) . . ?
C1 P1 Rh8 110.3(3) . . ?
C15 P2 C21 103.9(4) . . ?
C15 P2 C2 104.5(5) . . ?
C21 P2 C2 105.7(5) . . ?
C15 P2 Rh8 122.8(3) . . ?
C21 P2 Rh8 109.0(3) . . ?
C2 P2 Rh8 109.7(3) . . ?
C2 C1 P1 110.0(7) . . ?
C1 C2 P2 108.3(7) . . ?
C8 C3 C4 118.6(9) . . ?
C8 C3 P1 122.2(8) . . ?
C4 C3 P1 119.2(8) . . ?
C5 C4 C3 119.6(11) . . ?
C6 C5 C4 121.5(12) . . ?
C5 C6 C7 119.5(11) . . ?
C8 C7 C6 120.5(11) . . ?
C7 C8 C3 120.3(11) . . ?
C10 C9 C14 117.9(9) . . ?
C10 C9 P1 121.2(8) . . ?
C14 C9 P1 120.8(8) . . ?
C11 C10 C9 121.6(10) . . ?
C10 C11 C12 119.8(12) . . ?
C13 C12 C11 118.9(11) . . ?
C14 C13 C12 121.4(11) . . ?
C13 C14 C9 120.5(12) . . ?
C16 C15 C20 118.9(9) . . ?
C16 C15 P2 119.6(7) . . ?
C20 C15 P2 121.5(7) . . ?
C17 C16 C15 120.3(9) . . ?
C16 C17 C18 120.8(10) . . ?
C17 C18 C19 119.8(9) . . ?
C20 C19 C18 119.4(10) . . ?
C19 C20 C15 120.9(9) . . ?
C26 C21 C22 118.0(9) . . ?
C26 C21 P2 125.0(8) . . ?
C22 C21 P2 116.8(8) . . ?
C23 C22 C21 121.0(10) . . ?
C24 C23 C22 119.4(10) . . ?
C25 C24 C23 119.7(10) . . ?
C24 C25 C26 119.8(11) . . ?
C21 C26 C25 122.0(11) . . ?
C27 N1 C31 118.5(9) . . ?
C27 N1 B9 120.8(8) . . ?
C31 N1 B9 120.3(8) . . ?
N1 C27 C28 122.1(10) . . ?
C29 C28 C27 118.7(12) . . ?
C28 C29 C30 120.3(11) . . ?
C31 C30 C29 118.1(11) . . ?
N1 C31 C30 122.2(10) . . ?
O2 S3 O1 117.2(8) . . ?
O2 S3 O3 111.3(10) . . ?
O1 S3 O3 113.3(6) . . ?
O2 S3 C51 104.0(8) . . ?
O1 S3 C51 105.2(6) . . ?
O3 S3 C51 104.3(10) . . ?
F2 C51 F3 108.6(18) . . ?
F2 C51 F1 105.1(17) . . ?
F3 C51 F1 106.2(14) . . ?
F2 C51 S3 113.6(13) . . ?
F3 C51 S3 109.5(16) . . ?
F1 C51 S3 113.6(11) . . ?
O5A S4A O6A 114.7(8) . . ?
O5A S4A O4A 113.5(8) . . ?
O6A S4A O4A 113.2(8) . . ?
O5A S4A C52A 104.5(10) . . ?
O6A S4A C52A 104.7(10) . . ?
O4A S4A C52A 104.8(9) . . ?
F4A C52A F5A 108.3(13) . . ?
F4A C52A F6A 107.7(12) . . ?
F5A C52A F6A 107.6(13) . . ?
F4A C52A S4A 109.7(14) . . ?
F5A C52A S4A 111.8(15) . . ?
F6A C52A S4A 111.6(14) . . ?
O5B S4B O4B 115.2(8) . . ?
O5B S4B O6B 114.2(7) . . ?
O4B S4B O6B 113.1(7) . . ?
O5B S4B C52B 104.3(10) . . ?
O4B S4B C52B 104.6(10) . . ?
O6B S4B C52B 103.8(9) . . ?
S4B O6B C99 128.1(14) . . ?
F6B C52B F4B 107.6(12) . . ?
F6B C52B F5B 107.5(12) . . ?
F4B C52B F5B 107.3(12) . . ?
F6B C52B S4B 113.3(14) . . ?
F4B C52B S4B 112.5(14) . . ?
F5B C52B S4B 108.4(13) . . ?
Cl1 Cl2 C98 104.2(5) . 2_655 ?
Cl1 Cl2 Cl2 104.2(5) . 2_655 ?
O6B C99 C99 101.2(13) . 2_755 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.968
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.165

# start Validation Reply Form
_vrf_RFACG01_compnd_3            
;
PROBLEM: The value of the R factor is > 0.10
RESPONSE: The uninterpreted twin nature of the selected sample together with
the disorder problems encountered restrict the values of agreement factors
;
_vrf_RFACR01_compnd_3            
;
PROBLEM: The value of the weighted R factor is > 0.25
RESPONSE: The uninterpreted twin nature of the selected sample together with
the disorder problems encountered restrict the values of agreement factors
;
_vrf_PLAT041_compnd_3            
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: The bridging hydrogen atom of the borane, the protonic hydrogen
of the friflic molecule and the two hydrogens of the disordered dichlorometahne
molecule were not included in the structural model
;
_vrf_PLAT043_compnd_3            
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..       4.03 Check 
RESPONSE: The bridging hydrogen atom of the borane, the protonic hydrogen
of the friflic molecule and the two hydrogens of the disordered dichlorometahne
molecule were not included in the structural model
;
_vrf_PLAT068_compnd_3            
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check
RESPONSE: The bridging hydrogen atom of the borane, the protonic hydrogen
of the friflic molecule and the two hydrogens of the disordered dichlorometahne
molecule were not included in the structural model
;
_vrf_PLAT082_compnd_3            
;
PROBLEM: High R1 Value ..................................       0.11 Report
RESPONSE: The uninterpreted twin nature of the selected sample together with
the disorder problems encountered restrict the values of agreement factors
;
_vrf_PLAT084_compnd_3            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.26 Report
RESPONSE: The uninterpreted twin nature of the selected sample together with
the disorder problems encountered restrict the values of agreement factors
;

# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/dichloromethane'
_chemical_properties_physical    Air-sensitive
