# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_fjl117d
_database_code_depnum_ccdc_archive 'CCDC 1032733'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H46 B8 N P2 Rh S, C H Cl3'
_chemical_formula_sum            'C43 H47 B8 Cl3 N P2 Rh S'
_chemical_formula_weight         967.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc '

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

_cell_length_a                   16.0929(11)
_cell_length_b                   10.6606(8)
_cell_length_c                   26.1385(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3030(10)
_cell_angle_gamma                90.00
_cell_volume                     4476.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.45

_exptl_crystal_description       Cube
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1976
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8234
_exptl_absorpt_correction_T_max  0.9422
_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            73083
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         29.51
_reflns_number_total             11821
_reflns_number_gt                7785
_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 one solvent 
 chloroform molecule. Hydrogen atoms have been observed in Fourier 
 difference maps and freely refined in the borane fragment and refined with 
 displacement riding parameters in the rest of the cases.

 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)+(0.0536P)²+5.2914P] 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         11821
_refine_ls_number_parameters     671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Rh6 Rh 0.271426(15) 0.14586(2) 0.145617(9) 0.02181(8) Uani 1 1 d . . .
P1 P 0.19962(5) 0.17770(8) 0.21558(3) 0.02236(18) Uani 1 1 d . . .
P2 P 0.16606(5) 0.06659(8) 0.09224(3) 0.02098(17) Uani 1 1 d . . .
S5 S 0.35019(5) 0.19380(9) 0.07610(3) 0.02762(19) Uani 1 1 d . . .
B1 B 0.4644(2) 0.2468(4) 0.10120(17) 0.0319(9) Uani 1 1 d . . .
B2 B 0.3784(2) 0.2818(4) 0.14473(15) 0.0291(8) Uani 1 1 d . . .
B3 B 0.4777(2) 0.2311(4) 0.16830(16) 0.0314(9) Uani 1 1 d . . .
B4 B 0.5122(2) 0.1118(4) 0.12651(16) 0.0305(9) Uani 1 1 d . . .
B7 B 0.3866(2) 0.1797(4) 0.19780(14) 0.0215(7) Uani 1 1 d . . .
B8 B 0.4704(2) 0.0676(4) 0.18444(15) 0.0296(9) Uani 1 1 d . . .
B9 B 0.4529(3) -0.0249(4) 0.12285(15) 0.0292(8) Uani 1 1 d . . .
B10 B 0.4476(2) 0.0920(4) 0.07253(15) 0.0296(9) Uani 1 1 d . . .
C1 C 0.2296(2) 0.3326(3) 0.24045(13) 0.0277(7) Uani 1 1 d . . .
C2 C 0.2260(2) 0.4339(4) 0.20681(16) 0.0332(8) Uani 1 1 d . . .
H2 H 0.212(3) 0.424(4) 0.1748(16) 0.040 Uiso 1 1 d . . .
C3 C 0.2600(3) 0.5488(4) 0.2222(2) 0.0437(10) Uani 1 1 d . . .
H3 H 0.258(3) 0.615(4) 0.1986(18) 0.052 Uiso 1 1 d . . .
C4 C 0.2985(3) 0.5621(4) 0.2695(2) 0.0460(12) Uani 1 1 d . . .
H4 H 0.321(3) 0.629(5) 0.2763(18) 0.055 Uiso 1 1 d . . .
C5 C 0.3025(3) 0.4629(4) 0.30290(19) 0.0460(11) Uani 1 1 d . . .
H5 H 0.327(3) 0.472(4) 0.3364(18) 0.055 Uiso 1 1 d . . .
C6 C 0.2681(2) 0.3496(4) 0.28921(15) 0.0356(8) Uani 1 1 d . . .
H6 H 0.274(3) 0.285(4) 0.3146(16) 0.043 Uiso 1 1 d . . .
C7 C 0.2152(2) 0.0773(3) 0.27285(12) 0.0257(7) Uani 1 1 d . . .
C8 C 0.2717(2) -0.0206(3) 0.27421(14) 0.0292(8) Uani 1 1 d . . .
H8 H 0.300(2) -0.032(4) 0.2495(16) 0.035 Uiso 1 1 d . . .
C9 C 0.2842(3) -0.0939(4) 0.31808(15) 0.0353(9) Uani 1 1 d . . .
H9 H 0.319(3) -0.156(4) 0.3195(16) 0.042 Uiso 1 1 d . . .
C10 C 0.2399(2) -0.0705(4) 0.36050(15) 0.0389(9) Uani 1 1 d . . .
H10 H 0.251(3) -0.128(4) 0.3893(17) 0.047 Uiso 1 1 d . . .
C11 C 0.1835(2) 0.0291(5) 0.35961(14) 0.0394(10) Uani 1 1 d . . .
H11 H 0.155(3) 0.044(4) 0.3837(17) 0.047 Uiso 1 1 d . . .
C12 C 0.1699(2) 0.1004(4) 0.31621(14) 0.0323(8) Uani 1 1 d . . .
H12 H 0.131(3) 0.165(4) 0.3177(15) 0.039 Uiso 1 1 d . . .
C13 C 0.08483(19) 0.1825(3) 0.21026(12) 0.0237(7) Uani 1 1 d . . .
C14 C 0.0397(2) 0.0723(4) 0.21547(13) 0.0276(7) Uani 1 1 d . . .
H14 H 0.066(2) 0.003(4) 0.2264(15) 0.033 Uiso 1 1 d . . .
C15 C -0.0470(2) 0.0716(4) 0.20794(14) 0.0321(8) Uani 1 1 d . . .
H15 H -0.078(2) 0.002(4) 0.2121(15) 0.039 Uiso 1 1 d . . .
C16 C -0.0891(2) 0.1812(4) 0.19593(14) 0.0332(8) Uani 1 1 d . . .
H16 H -0.147(3) 0.184(4) 0.1936(15) 0.040 Uiso 1 1 d . . .
C17 C -0.0446(2) 0.2917(4) 0.19214(14) 0.0323(8) Uani 1 1 d . . .
H17 H -0.071(3) 0.364(4) 0.1852(15) 0.039 Uiso 1 1 d . . .
C18 C 0.0417(2) 0.2927(4) 0.19903(13) 0.0279(7) Uani 1 1 d . . .
H18 H 0.071(2) 0.367(4) 0.1961(14) 0.033 Uiso 1 1 d . . .
C30 C 0.1163(2) -0.0832(3) 0.10716(12) 0.0224(6) Uani 1 1 d . . .
C31 C 0.1374(2) -0.1424(4) 0.15360(13) 0.0294(7) Uani 1 1 d . . .
H31 H 0.171(2) -0.105(4) 0.1753(15) 0.035 Uiso 1 1 d . . .
C32 C 0.0996(3) -0.2545(4) 0.16606(15) 0.0346(9) Uani 1 1 d . . .
H32 H 0.111(3) -0.284(4) 0.1955(17) 0.042 Uiso 1 1 d . . .
C33 C 0.0423(3) -0.3103(4) 0.13190(16) 0.0346(9) Uani 1 1 d . . .
H33 H 0.024(3) -0.378(4) 0.1377(16) 0.041 Uiso 1 1 d . . .
C34 C 0.0238(2) -0.2545(3) 0.08492(15) 0.0328(8) Uani 1 1 d . . .
H34 H -0.013(3) -0.288(4) 0.0620(16) 0.039 Uiso 1 1 d . . .
C35 C 0.0600(2) -0.1421(3) 0.07243(13) 0.0262(7) Uani 1 1 d . . .
H35 H 0.048(2) -0.110(4) 0.0405(15) 0.031 Uiso 1 1 d . . .
C36 C 0.0821(2) 0.1799(3) 0.07939(12) 0.0234(7) Uani 1 1 d . . .
C37 C -0.0023(2) 0.1529(3) 0.07430(13) 0.0260(7) Uani 1 1 d . . .
H37 H -0.021(2) 0.076(4) 0.0797(14) 0.031 Uiso 1 1 d . . .
C38 C -0.0597(2) 0.2453(4) 0.06112(14) 0.0326(8) Uani 1 1 d . . .
H38 H -0.115(3) 0.229(4) 0.0590(15) 0.039 Uiso 1 1 d . . .
C39 C -0.0330(2) 0.3672(4) 0.05235(14) 0.0342(8) Uani 1 1 d . . .
H39 H -0.070(3) 0.427(4) 0.0424(15) 0.041 Uiso 1 1 d . . .
C40 C 0.0499(3) 0.3966(3) 0.05764(14) 0.0324(8) Uani 1 1 d . . .
H40 H 0.066(2) 0.476(4) 0.0523(15) 0.039 Uiso 1 1 d . . .
C41 C 0.1074(2) 0.3034(3) 0.07166(14) 0.0292(7) Uani 1 1 d . . .
H41 H 0.160(3) 0.316(4) 0.0743(15) 0.035 Uiso 1 1 d . . .
C42 C 0.1961(2) 0.0301(3) 0.02681(12) 0.0247(7) Uani 1 1 d . . .
C43 C 0.1617(2) 0.0870(4) -0.01692(13) 0.0311(8) Uani 1 1 d . . .
H43 H 0.123(3) 0.141(4) -0.0155(16) 0.037 Uiso 1 1 d . . .
C44 C 0.1864(3) 0.0523(5) -0.06503(15) 0.0412(10) Uani 1 1 d . . .
H44 H 0.170(3) 0.090(4) -0.0914(18) 0.049 Uiso 1 1 d . . .
C45 C 0.2460(3) -0.0402(5) -0.06907(16) 0.0454(11) Uani 1 1 d . . .
H45 H 0.260(3) -0.070(4) -0.0995(18) 0.054 Uiso 1 1 d . . .
C46 C 0.2822(3) -0.0940(4) -0.02607(16) 0.0423(10) Uani 1 1 d . . .
H46 H 0.319(3) -0.150(4) -0.0296(18) 0.051 Uiso 1 1 d . . .
C47 C 0.2576(2) -0.0601(4) 0.02209(15) 0.0335(8) Uani 1 1 d . . .
H47 H 0.282(3) -0.101(4) 0.0492(16) 0.040 Uiso 1 1 d . . .
C50 C 0.5623(2) -0.1497(4) 0.07875(14) 0.0350(8) Uani 1 1 d . . .
H50 H 0.567(2) -0.073(4) 0.0569(16) 0.042 Uiso 1 1 d . . .
C51 C 0.6086(3) -0.2541(4) 0.06954(17) 0.0458(11) Uani 1 1 d . . .
H51 H 0.649(3) -0.249(4) 0.0434(18) 0.055 Uiso 1 1 d . . .
C52 C 0.5990(3) -0.3581(5) 0.09933(18) 0.0513(11) Uani 1 1 d . . .
H52 H 0.628(3) -0.439(5) 0.0939(18) 0.062 Uiso 1 1 d . . .
C53 C 0.5449(3) -0.3561(5) 0.13757(17) 0.0478(10) Uani 1 1 d . . .
H53 H 0.512(3) -0.433(5) 0.1527(18) 0.057 Uiso 1 1 d . . .
C54 C 0.4977(2) -0.2487(4) 0.14595(15) 0.0361(9) Uani 1 1 d . . .
C55 C 0.4379(3) -0.2475(5) 0.18658(17) 0.0514(11) Uani 1 1 d . . .
H55A H 0.4541 -0.1829 0.2119 0.062 Uiso 1 1 calc R . .
H55B H 0.4377 -0.3297 0.2034 0.062 Uiso 1 1 calc R . .
H55C H 0.3821 -0.2291 0.1715 0.062 Uiso 1 1 calc R . .
N1 N 0.50726(18) -0.1461(3) 0.11628(11) 0.0311(6) Uani 1 1 d . . .
C100 C 0.3161(3) 0.5319(4) 0.04337(16) 0.0507(11) Uani 1 1 d . . .
H100 H 0.3383 0.4595 0.0643 0.061 Uiso 1 1 calc R . .
Cl1 Cl 0.40023(9) 0.61304(16) 0.02034(7) 0.0832(5) Uani 1 1 d . . .
Cl2 Cl 0.25603(11) 0.62563(13) 0.08258(6) 0.0803(5) Uani 1 1 d . . .
Cl3 Cl 0.25165(7) 0.47233(13) -0.00741(4) 0.0558(3) Uani 1 1 d . . .
H4B H 0.576(2) 0.103(4) 0.1231(15) 0.038(11) Uiso 1 1 d . . .
H1B H 0.495(2) 0.326(4) 0.0814(15) 0.038(11) Uiso 1 1 d . . .
H3B H 0.518(2) 0.296(4) 0.1877(14) 0.032(10) Uiso 1 1 d . . .
H2B H 0.357(2) 0.385(3) 0.1440(13) 0.024(9) Uiso 1 1 d . . .
H10B H 0.467(2) 0.081(4) 0.0360(16) 0.043(11) Uiso 1 1 d . . .
H8B H 0.507(2) 0.025(3) 0.2176(14) 0.030(10) Uiso 1 1 d . . .
H7B H 0.382(2) 0.202(3) 0.2342(14) 0.024(9) Uiso 1 1 d . . .
H9B H 0.391(2) -0.055(4) 0.1218(14) 0.034(10) Uiso 1 1 d . . .
H78 H 0.392(2) 0.064(4) 0.1907(14) 0.036(10) Uiso 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
Rh6 P1 2.2445(9) . ?
Rh6 B2 2.251(4) . ?
Rh6 B7 2.267(3) . ?
Rh6 P2 2.2942(9) . ?
Rh6 S5 2.3313(9) . ?
P1 C1 1.829(3) . ?
P1 C13 1.845(3) . ?
P1 C7 1.846(4) . ?
P2 C36 1.829(3) . ?
P2 C30 1.838(3) . ?
P2 C42 1.846(3) . ?
S5 B10 1.914(4) . ?
S5 B1 1.997(4) . ?
S5 B2 2.052(4) . ?
B1 B4 1.744(6) . ?
B1 B3 1.763(6) . ?
B1 B10 1.826(6) . ?
B1 B2 1.879(5) . ?
B1 H1B 1.11(4) . ?
B2 B7 1.762(6) . ?
B2 B3 1.764(6) . ?
B2 H2B 1.15(3) . ?
B3 B7 1.781(5) . ?
B3 B4 1.786(6) . ?
B3 B8 1.798(6) . ?
B3 H3B 1.06(4) . ?
B4 B10 1.716(6) . ?
B4 B9 1.741(6) . ?
B4 B8 1.756(6) . ?
B4 H4B 1.04(4) . ?
B7 B8 1.850(5) . ?
B7 H7B 0.99(4) . ?
B7 H78 1.25(4) . ?
B8 B9 1.895(6) . ?
B8 H8B 1.12(4) . ?
B8 H78 1.29(4) . ?
B9 N1 1.575(5) . ?
B9 B10 1.811(6) . ?
B9 H9B 1.05(4) . ?
B10 H10B 1.03(4) . ?
C1 C2 1.392(5) . ?
C1 C6 1.397(5) . ?
C2 C3 1.391(6) . ?
C2 H2 0.86(4) . ?
C3 C4 1.359(7) . ?
C3 H3 0.93(5) . ?
C4 C5 1.370(7) . ?
C4 H4 0.81(5) . ?
C5 C6 1.367(6) . ?
C5 H5 0.94(5) . ?
C6 H6 0.96(4) . ?
C7 C8 1.383(5) . ?
C7 C12 1.404(5) . ?
C8 C9 1.393(5) . ?
C8 H8 0.82(4) . ?
C9 C10 1.375(6) . ?
C9 H9 0.86(4) . ?
C10 C11 1.396(6) . ?
C10 H10 0.98(4) . ?
C11 C12 1.372(5) . ?
C11 H11 0.81(4) . ?
C12 H12 0.93(4) . ?
C13 C18 1.387(5) . ?
C13 C14 1.392(5) . ?
C14 C15 1.398(5) . ?
C14 H14 0.89(4) . ?
C15 C16 1.378(6) . ?
C15 H15 0.90(4) . ?
C16 C17 1.385(6) . ?
C16 H16 0.93(4) . ?
C17 C18 1.390(5) . ?
C17 H17 0.89(4) . ?
C18 H18 0.93(4) . ?
C30 C31 1.393(5) . ?
C30 C35 1.394(5) . ?
C31 C32 1.388(5) . ?
C31 H31 0.86(4) . ?
C32 C33 1.380(6) . ?
C32 H32 0.84(4) . ?
C33 C34 1.382(6) . ?
C33 H33 0.79(4) . ?
C34 C35 1.380(5) . ?
C34 H34 0.89(4) . ?
C35 H35 0.91(4) . ?
C36 C37 1.387(5) . ?
C36 C41 1.396(5) . ?
C37 C38 1.381(5) . ?
C37 H37 0.89(4) . ?
C38 C39 1.392(6) . ?
C38 H38 0.91(4) . ?
C39 C40 1.371(6) . ?
C39 H39 0.91(4) . ?
C40 C41 1.391(5) . ?
C40 H40 0.90(4) . ?
C41 H41 0.86(4) . ?
C42 C43 1.382(5) . ?
C42 C47 1.389(5) . ?
C43 C44 1.391(5) . ?
C43 H43 0.84(4) . ?
C44 C45 1.384(6) . ?
C44 H44 0.83(5) . ?
C45 C46 1.363(6) . ?
C45 H45 0.90(5) . ?
C46 C47 1.390(5) . ?
C46 H46 0.85(5) . ?
C47 H47 0.90(4) . ?
C50 N1 1.360(4) . ?
C50 C51 1.368(5) . ?
C50 H50 1.00(4) . ?
C51 C52 1.368(6) . ?
C51 H51 0.97(5) . ?
C52 C53 1.364(6) . ?
C52 H52 1.00(5) . ?
C53 C54 1.397(6) . ?
C53 H53 1.06(5) . ?
C54 N1 1.355(5) . ?
C54 C55 1.474(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C100 Cl1 1.743(5) . ?
C100 Cl3 1.755(5) . ?
C100 Cl2 1.760(5) . ?
C100 H100 1.0000 . ?

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
P1 Rh6 B2 109.93(10) . . ?
P1 Rh6 B7 85.83(9) . . ?
B2 Rh6 B7 45.90(14) . . ?
P1 Rh6 P2 98.86(3) . . ?
B2 Rh6 P2 140.32(11) . . ?
B7 Rh6 P2 167.16(10) . . ?
P1 Rh6 S5 158.50(3) . . ?
B2 Rh6 S5 53.16(10) . . ?
B7 Rh6 S5 88.36(9) . . ?
P2 Rh6 S5 91.30(3) . . ?
C1 P1 C13 104.11(15) . . ?
C1 P1 C7 102.38(16) . . ?
C13 P1 C7 99.54(15) . . ?
C1 P1 Rh6 106.78(11) . . ?
C13 P1 Rh6 120.20(11) . . ?
C7 P1 Rh6 121.40(11) . . ?
C36 P2 C30 106.64(15) . . ?
C36 P2 C42 101.50(15) . . ?
C30 P2 C42 98.85(15) . . ?
C36 P2 Rh6 112.39(11) . . ?
C30 P2 Rh6 120.44(11) . . ?
C42 P2 Rh6 114.67(11) . . ?
B10 S5 B1 55.61(18) . . ?
B10 S5 B2 99.28(18) . . ?
B1 S5 B2 55.28(16) . . ?
B10 S5 Rh6 113.43(13) . . ?
B1 S5 Rh6 109.71(13) . . ?
B2 S5 Rh6 61.42(11) . . ?
B4 B1 B3 61.2(2) . . ?
B4 B1 B10 57.4(2) . . ?
B3 B1 B10 109.2(3) . . ?
B4 B1 B2 105.0(3) . . ?
B3 B1 B2 57.9(2) . . ?
B10 B1 B2 109.4(3) . . ?
B4 B1 S5 105.6(3) . . ?
B3 B1 S5 110.9(2) . . ?
B10 B1 S5 59.88(18) . . ?
B2 B1 S5 63.84(18) . . ?
B4 B1 H1B 127(2) . . ?
B3 B1 H1B 120(2) . . ?
B10 B1 H1B 123(2) . . ?
B2 B1 H1B 119(2) . . ?
S5 B1 H1B 119(2) . . ?
B7 B2 B3 60.7(2) . . ?
B7 B2 B1 109.2(3) . . ?
B3 B2 B1 57.8(2) . . ?
B7 B2 S5 114.1(3) . . ?
B3 B2 S5 108.4(2) . . ?
B1 B2 S5 60.88(18) . . ?
B7 B2 Rh6 67.51(17) . . ?
B3 B2 Rh6 118.5(3) . . ?
B1 B2 Rh6 117.9(2) . . ?
S5 B2 Rh6 65.42(12) . . ?
B7 B2 H2B 127.8(17) . . ?
B3 B2 H2B 123.8(17) . . ?
B1 B2 H2B 113.9(17) . . ?
S5 B2 H2B 111.9(17) . . ?
Rh6 B2 H2B 113.2(17) . . ?
B1 B3 B2 64.4(2) . . ?
B1 B3 B7 113.8(3) . . ?
B2 B3 B7 59.6(2) . . ?
B1 B3 B4 58.9(2) . . ?
B2 B3 B4 108.2(3) . . ?
B7 B3 B4 109.8(3) . . ?
B1 B3 B8 108.6(3) . . ?
B2 B3 B8 108.0(3) . . ?
B7 B3 B8 62.2(2) . . ?
B4 B3 B8 58.7(2) . . ?
B1 B3 H3B 117(2) . . ?
B2 B3 H3B 119(2) . . ?
B7 B3 H3B 119(2) . . ?
B4 B3 H3B 124(2) . . ?
B8 B3 H3B 125(2) . . ?
B10 B4 B9 63.2(3) . . ?
B10 B4 B1 63.7(3) . . ?
B9 B4 B1 116.2(3) . . ?
B10 B4 B8 115.6(3) . . ?
B9 B4 B8 65.6(2) . . ?
B1 B4 B8 111.5(3) . . ?
B10 B4 B3 113.3(3) . . ?
B9 B4 B3 116.2(3) . . ?
B1 B4 B3 59.9(2) . . ?
B8 B4 B3 61.0(2) . . ?
B10 B4 H4B 118(2) . . ?
B9 B4 H4B 117(2) . . ?
B1 B4 H4B 117(2) . . ?
B8 B4 H4B 119(2) . . ?
B3 B4 H4B 118(2) . . ?
B2 B7 B3 59.7(2) . . ?
B2 B7 B8 105.8(3) . . ?
B3 B7 B8 59.3(2) . . ?
B2 B7 Rh6 66.59(17) . . ?
B3 B7 Rh6 117.0(2) . . ?
B8 B7 Rh6 111.3(2) . . ?
B2 B7 H7B 127(2) . . ?
B3 B7 H7B 117(2) . . ?
B8 B7 H7B 116(2) . . ?
Rh6 B7 H7B 120.5(19) . . ?
B2 B7 H78 119.7(17) . . ?
B3 B7 H78 100.3(17) . . ?
Rh6 B7 H78 79.1(17) . . ?
H7B B7 H78 113(3) . . ?
B4 B8 B3 60.3(2) . . ?
B4 B8 B7 108.0(3) . . ?
B3 B8 B7 58.4(2) . . ?
B4 B8 B9 56.8(2) . . ?
B3 B8 B9 108.3(3) . . ?
B7 B8 B9 115.0(3) . . ?
B4 B8 H8B 124.7(18) . . ?
B3 B8 H8B 122.6(19) . . ?
B7 B8 H8B 118.2(18) . . ?
B9 B8 H8B 119.7(19) . . ?
B4 B8 H78 123.1(17) . . ?
B3 B8 H78 97.9(17) . . ?
B9 B8 H78 89.7(17) . . ?
H8B B8 H78 111(2) . . ?
N1 B9 B4 112.8(3) . . ?
N1 B9 B10 119.3(3) . . ?
B4 B9 B10 57.7(2) . . ?
N1 B9 B8 117.6(3) . . ?
B4 B9 B8 57.6(2) . . ?
B10 B9 B8 104.9(3) . . ?
N1 B9 H9B 107(2) . . ?
B4 B9 H9B 141(2) . . ?
B10 B9 H9B 101(2) . . ?
B8 B9 H9B 106(2) . . ?
B4 B10 B9 59.1(2) . . ?
B4 B10 B1 58.9(2) . . ?
B9 B10 B1 108.9(3) . . ?
B4 B10 S5 110.4(3) . . ?
B9 B10 S5 111.1(2) . . ?
B1 B10 S5 64.51(19) . . ?
B4 B10 H10B 125(2) . . ?
B9 B10 H10B 126(2) . . ?
B1 B10 H10B 116(2) . . ?
S5 B10 H10B 114(2) . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 P1 118.4(3) . . ?
C6 C1 P1 122.4(3) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 118(3) . . ?
C1 C2 H2 121(3) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 121(3) . . ?
C2 C3 H3 118(3) . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 118(4) . . ?
C5 C4 H4 122(4) . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5 118(3) . . ?
C4 C5 H5 121(3) . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 H6 115(3) . . ?
C1 C6 H6 124(3) . . ?
C8 C7 C12 118.8(3) . . ?
C8 C7 P1 121.1(3) . . ?
C12 C7 P1 120.1(3) . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119(3) . . ?
C9 C8 H8 120(3) . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 118(3) . . ?
C8 C9 H9 122(3) . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 115(3) . . ?
C11 C10 H10 125(3) . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 118(3) . . ?
C10 C11 H11 122(3) . . ?
C11 C12 C7 120.3(4) . . ?
C11 C12 H12 117(3) . . ?
C7 C12 H12 123(3) . . ?
C18 C13 C14 118.5(3) . . ?
C18 C13 P1 121.8(3) . . ?
C14 C13 P1 119.7(3) . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119(2) . . ?
C15 C14 H14 120(2) . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 117(3) . . ?
C14 C15 H15 122(3) . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 121(3) . . ?
C17 C16 H16 119(3) . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 H17 120(3) . . ?
C18 C17 H17 119(3) . . ?
C13 C18 C17 120.4(3) . . ?
C13 C18 H18 119(2) . . ?
C17 C18 H18 120(2) . . ?
C31 C30 C35 118.7(3) . . ?
C31 C30 P2 119.4(3) . . ?
C35 C30 P2 121.8(3) . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 121(3) . . ?
C30 C31 H31 118(3) . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 122(3) . . ?
C31 C32 H32 117(3) . . ?
C32 C33 C34 119.4(4) . . ?
C32 C33 H33 120(3) . . ?
C34 C33 H33 120(3) . . ?
C35 C34 C33 120.8(4) . . ?
C35 C34 H34 117(3) . . ?
C33 C34 H34 122(3) . . ?
C34 C35 C30 120.3(3) . . ?
C34 C35 H35 118(2) . . ?
C30 C35 H35 122(2) . . ?
C37 C36 C41 118.3(3) . . ?
C37 C36 P2 126.1(3) . . ?
C41 C36 P2 115.5(3) . . ?
C38 C37 C36 120.9(3) . . ?
C38 C37 H37 118(2) . . ?
C36 C37 H37 121(2) . . ?
C37 C38 C39 119.9(4) . . ?
C37 C38 H38 121(3) . . ?
C39 C38 H38 119(3) . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 120(3) . . ?
C38 C39 H39 120(3) . . ?
C39 C40 C41 119.5(4) . . ?
C39 C40 H40 119(3) . . ?
C41 C40 H40 121(3) . . ?
C40 C41 C36 121.1(3) . . ?
C40 C41 H41 123(3) . . ?
C36 C41 H41 116(3) . . ?
C43 C42 C47 119.0(3) . . ?
C43 C42 P2 124.0(3) . . ?
C47 C42 P2 117.0(3) . . ?
C42 C43 C44 120.6(4) . . ?
C42 C43 H43 121(3) . . ?
C44 C43 H43 118(3) . . ?
C45 C44 C43 119.6(4) . . ?
C45 C44 H44 118(3) . . ?
C43 C44 H44 122(3) . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 118(3) . . ?
C44 C45 H45 122(3) . . ?
C45 C46 C47 120.4(4) . . ?
C45 C46 H46 118(3) . . ?
C47 C46 H46 121(3) . . ?
C42 C47 C46 120.2(4) . . ?
C42 C47 H47 123(3) . . ?
C46 C47 H47 117(3) . . ?
N1 C50 C51 122.3(4) . . ?
N1 C50 H50 118(2) . . ?
C51 C50 H50 120(2) . . ?
C50 C51 C52 118.5(4) . . ?
C50 C51 H51 118(3) . . ?
C52 C51 H51 123(3) . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52 116(3) . . ?
C51 C52 H52 124(3) . . ?
C52 C53 C54 120.2(4) . . ?
C52 C53 H53 128(3) . . ?
C54 C53 H53 107(3) . . ?
N1 C54 C53 119.4(4) . . ?
N1 C54 C55 120.4(3) . . ?
C53 C54 C55 120.2(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 N1 C50 119.3(3) . . ?
C54 N1 B9 121.2(3) . . ?
C50 N1 B9 119.4(3) . . ?
Cl1 C100 Cl3 110.8(2) . . ?
Cl1 C100 Cl2 112.5(3) . . ?
Cl3 C100 Cl2 109.0(3) . . ?
Cl1 C100 H100 108.1 . . ?
Cl3 C100 H100 108.1 . . ?
Cl2 C100 H100 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_fjl130d
_database_code_depnum_ccdc_archive 'CCDC 1456598'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H74 B8 Cl2 P3 Rh S'
_chemical_formula_weight         1120.40

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.5067(13)
_cell_length_b                   12.2200(17)
_cell_length_c                   26.458(4)
_cell_angle_alpha                88.643(2)
_cell_angle_beta                 81.179(2)
_cell_angle_gamma                69.276(2)
_cell_volume                     2839.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14395
_cell_measurement_theta_min      2.329
_cell_measurement_theta_max      29.114

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    0.552
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8130
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   
;
  Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_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            31458
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.559
_diffrn_reflns_theta_max         29.424
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14390
_reflns_number_gt                12032
_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 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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ENCIFER
_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.

 Hydrogen atoms have been observed in Fourier difference
 maps. In order to improve the data over parameter ratio, All Hydrogen atoms  
have been included in the model in 
calculated positions and refined within a riding model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+0.1149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14390
_refine_ls_number_parameters     927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Rh6 Rh 0.32630(2) 0.27629(2) 0.30167(2) 0.01512(5) Uani 1 1 d . . . . .
S5 S 0.43507(5) 0.42003(4) 0.28548(2) 0.01886(10) Uani 1 1 d . . . . .
P1 P 0.17624(5) 0.37888(4) 0.37448(2) 0.01637(10) Uani 1 1 d . . . . .
P2 P 0.26932(5) 0.11047(4) 0.30763(2) 0.01862(10) Uani 1 1 d . . . . .
P3 P 0.18297(5) 0.53485(4) 0.13454(2) 0.01789(10) Uani 1 1 d . . . . .
Cl1 Cl 0.56941(9) -0.01748(6) 0.05839(3) 0.05364(18) Uani 1 1 d . . . . .
Cl2 Cl 0.86944(8) -0.00386(6) 0.05684(3) 0.05456(19) Uani 1 1 d . . . . .
B1 B 0.5903(2) 0.37624(19) 0.22225(9) 0.0204(4) Uani 1 1 d . . . . .
B2 B 0.5593(2) 0.25303(19) 0.26042(8) 0.0194(4) Uani 1 1 d . . . . .
B3 B 0.5912(2) 0.24831(18) 0.19272(8) 0.0191(4) Uani 1 1 d . . . . .
B4 B 0.4892(2) 0.38873(19) 0.17059(8) 0.0184(4) Uani 1 1 d . . . . .
B7 B 0.4626(2) 0.18721(17) 0.22688(8) 0.0145(4) Uani 1 1 d . . . . .
B8 B 0.4103(2) 0.27891(18) 0.17115(8) 0.0186(4) Uani 1 1 d . . . . .
B9 B 0.2918(2) 0.43827(18) 0.18518(8) 0.0173(4) Uani 1 1 d . . . . .
B10 B 0.4044(2) 0.49181(19) 0.22069(8) 0.0192(4) Uani 1 1 d . . . . .
C1 C 0.1735(2) 0.52865(16) 0.38476(7) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.1205(2) 0.61085(17) 0.34808(9) 0.0257(4) Uani 1 1 d . . . . .
C3 C 0.1097(3) 0.72566(19) 0.35501(10) 0.0331(5) Uani 1 1 d . . . . .
C4 C 0.1508(3) 0.7603(2) 0.39799(10) 0.0362(6) Uani 1 1 d . . . . .
C5 C 0.2043(3) 0.6800(2) 0.43421(10) 0.0349(5) Uani 1 1 d . . . . .
C6 C 0.2162(2) 0.56395(19) 0.42742(8) 0.0264(4) Uani 1 1 d . . . . .
C7 C 0.2473(2) 0.30790(16) 0.43192(7) 0.0194(4) Uani 1 1 d . . . . .
C8 C 0.4047(3) 0.2622(2) 0.42877(9) 0.0399(6) Uani 1 1 d . . . . .
C9 C 0.4707(3) 0.2036(3) 0.46929(11) 0.0697(12) Uani 1 1 d . . . . .
C10 C 0.3804(3) 0.1876(3) 0.51325(10) 0.0586(9) Uani 1 1 d . . . . .
C11 C 0.2253(3) 0.2343(2) 0.51716(9) 0.0353(5) Uani 1 1 d . . . . .
C12 C 0.1590(2) 0.29439(18) 0.47674(8) 0.0250(4) Uani 1 1 d . . . . .
C13 C -0.0296(2) 0.41255(16) 0.38419(7) 0.0197(4) Uani 1 1 d . . . . .
C14 C -0.1289(2) 0.47734(19) 0.42650(8) 0.0271(5) Uani 1 1 d . . . . .
C15 C -0.2844(2) 0.5050(2) 0.43011(9) 0.0327(5) Uani 1 1 d . . . . .
C16 C -0.3432(3) 0.4702(2) 0.39137(10) 0.0347(5) Uani 1 1 d . . . . .
C17 C -0.2478(3) 0.4104(2) 0.34868(11) 0.0391(6) Uani 1 1 d . . . . .
C18 C -0.0912(2) 0.38143(19) 0.34536(9) 0.0295(5) Uani 1 1 d . . . . .
C19 C 0.1185(2) 0.09496(16) 0.35723(8) 0.0214(4) Uani 1 1 d . . . . .
C20 C -0.0216(2) 0.0936(2) 0.34811(9) 0.0301(5) Uani 1 1 d . . . . .
C21 C -0.1309(3) 0.0893(2) 0.38879(10) 0.0368(6) Uani 1 1 d . . . . .
C22 C -0.1018(3) 0.0851(2) 0.43829(10) 0.0362(6) Uani 1 1 d . . . . .
C23 C 0.0368(3) 0.08423(19) 0.44753(9) 0.0298(5) Uani 1 1 d . . . . .
C24 C 0.1466(2) 0.08837(17) 0.40759(8) 0.0239(4) Uani 1 1 d . . . . .
C25 C 0.4249(2) -0.02161(16) 0.32182(8) 0.0234(4) Uani 1 1 d . . . . .
C26 C 0.4080(3) -0.13041(19) 0.32301(10) 0.0363(6) Uani 1 1 d . . . . .
C27 C 0.5230(3) -0.2297(2) 0.33586(11) 0.0432(7) Uani 1 1 d . . . . .
C28 C 0.6535(3) -0.2202(2) 0.34849(9) 0.0381(6) Uani 1 1 d . . . . .
C29 C 0.6710(3) -0.1121(2) 0.34825(9) 0.0334(5) Uani 1 1 d . . . . .
C30 C 0.5566(2) -0.01264(19) 0.33444(8) 0.0256(4) Uani 1 1 d . . . . .
C31 C 0.2168(2) 0.07044(17) 0.24875(8) 0.0227(4) Uani 1 1 d . . . . .
C32 C 0.3104(3) -0.02494(19) 0.21723(9) 0.0326(5) Uani 1 1 d . . . . .
C33 C 0.2730(3) -0.0458(2) 0.17089(11) 0.0443(6) Uani 1 1 d . . . . .
C34 C 0.1387(3) 0.0235(2) 0.15593(11) 0.0449(6) Uani 1 1 d . . . . .
C35 C 0.0446(3) 0.1183(2) 0.18655(10) 0.0369(5) Uani 1 1 d . . . . .
C36 C 0.0845(3) 0.14364(19) 0.23180(9) 0.0283(5) Uani 1 1 d . . . . .
C37 C 0.0164(2) 0.65025(18) 0.17061(8) 0.0242(4) Uani 1 1 d . . . . .
C38 C 0.0614(3) 0.7402(2) 0.19690(9) 0.0337(5) Uani 1 1 d . . . . .
C39 C -0.0727(3) 0.8199(3) 0.23437(10) 0.0479(8) Uani 1 1 d . . . . .
C40 C -0.2087(3) 0.8798(3) 0.20705(11) 0.0523(9) Uani 1 1 d . . . . .
C41 C -0.2528(3) 0.7929(2) 0.17993(11) 0.0451(7) Uani 1 1 d . . . . .
C42 C -0.1188(2) 0.7119(2) 0.14236(9) 0.0313(5) Uani 1 1 d . . . . .
C43 C 0.1006(2) 0.45880(17) 0.09491(8) 0.0214(4) Uani 1 1 d . . . . .
C44 C 0.0047(3) 0.3969(2) 0.12735(8) 0.0271(4) Uani 1 1 d . . . . .
C45 C -0.0712(3) 0.3441(2) 0.09293(10) 0.0332(5) Uani 1 1 d . . . . .
C46 C 0.0468(3) 0.2589(2) 0.05304(10) 0.0344(5) Uani 1 1 d . . . . .
C47 C 0.1439(3) 0.3178(2) 0.02096(9) 0.0300(5) Uani 1 1 d . . . . .
C48 C 0.2202(2) 0.37324(19) 0.05430(8) 0.0244(4) Uani 1 1 d . . . . .
C49 C 0.2981(2) 0.59461(16) 0.08752(7) 0.0197(4) Uani 1 1 d . . . . .
C50 C 0.2138(3) 0.6663(2) 0.04579(9) 0.0296(5) Uani 1 1 d . . . . .
C51 C 0.3256(3) 0.6953(2) 0.00428(9) 0.0301(5) Uani 1 1 d . . . . .
C52 C 0.4126(3) 0.76015(19) 0.02678(9) 0.0304(5) Uani 1 1 d . . . . .
C53 C 0.4950(3) 0.6901(2) 0.06884(9) 0.0281(5) Uani 1 1 d . . . . .
C54 C 0.3844(3) 0.66132(19) 0.11041(8) 0.0263(4) Uani 1 1 d . . . . .
C55 C 0.6778(3) 0.0476(2) 0.08615(9) 0.0333(5) Uani 1 1 d . . . . .
H H 0.350(3) 0.244(2) 0.2144(9) 0.041(7) Uiso 1 1 d . . . . .
H1B H 0.686(2) 0.3972(17) 0.2240(8) 0.020(5) Uiso 1 1 d . . . . .
H2B H 0.647(2) 0.2065(18) 0.2829(8) 0.024(6) Uiso 1 1 d . . . . .
H3B H 0.695(2) 0.1947(17) 0.1726(8) 0.020(5) Uiso 1 1 d . . . . .
H4B H 0.531(2) 0.4172(18) 0.1311(8) 0.025(6) Uiso 1 1 d . . . . .
H7B H 0.493(3) 0.099(2) 0.2195(9) 0.031(6) Uiso 1 1 d . . . . .
H8B H 0.402(2) 0.2344(19) 0.1367(8) 0.027(6) Uiso 1 1 d . . . . .
H9B H 0.206(2) 0.4337(17) 0.2160(8) 0.021(5) Uiso 1 1 d . . . . .
H10B H 0.403(2) 0.5823(17) 0.2236(8) 0.017(5) Uiso 1 1 d . . . . .
H2A H 0.091(2) 0.5905(19) 0.3206(9) 0.024(6) Uiso 1 1 d . . . . .
H3A H 0.078(3) 0.777(2) 0.3316(10) 0.043(8) Uiso 1 1 d . . . . .
H4A H 0.149(3) 0.834(2) 0.4013(10) 0.043(7) Uiso 1 1 d . . . . .
H5 H 0.238(3) 0.699(2) 0.4630(10) 0.038(7) Uiso 1 1 d . . . . .
H6 H 0.249(3) 0.5084(19) 0.4522(9) 0.026(6) Uiso 1 1 d . . . . .
H8 H 0.465(3) 0.269(2) 0.4017(10) 0.041(7) Uiso 1 1 d . . . . .
H9 H 0.569(4) 0.176(3) 0.4668(13) 0.079(11) Uiso 1 1 d . . . . .
H10A H 0.423(3) 0.145(3) 0.5393(12) 0.064(9) Uiso 1 1 d . . . . .
H11 H 0.162(3) 0.223(2) 0.5462(10) 0.044(7) Uiso 1 1 d . . . . .
H12 H 0.057(3) 0.318(2) 0.4779(9) 0.032(6) Uiso 1 1 d . . . . .
H14 H -0.096(3) 0.503(2) 0.4497(10) 0.035(7) Uiso 1 1 d . . . . .
H15 H -0.351(3) 0.546(2) 0.4601(10) 0.049(8) Uiso 1 1 d . . . . .
H16 H -0.438(3) 0.491(2) 0.3957(10) 0.044(8) Uiso 1 1 d . . . . .
H17 H -0.291(3) 0.393(2) 0.3238(11) 0.048(8) Uiso 1 1 d . . . . .
H18 H -0.023(3) 0.340(2) 0.3167(10) 0.041(7) Uiso 1 1 d . . . . .
H20 H -0.045(3) 0.094(2) 0.3144(9) 0.032(6) Uiso 1 1 d . . . . .
H21 H -0.219(3) 0.084(2) 0.3817(10) 0.046(8) Uiso 1 1 d . . . . .
H22 H -0.174(3) 0.081(2) 0.4642(10) 0.039(7) Uiso 1 1 d . . . . .
H23 H 0.057(3) 0.084(2) 0.4810(11) 0.043(7) Uiso 1 1 d . . . . .
H24 H 0.239(2) 0.0878(18) 0.4150(8) 0.019(5) Uiso 1 1 d . . . . .
H26 H 0.316(3) -0.135(2) 0.3162(9) 0.033(7) Uiso 1 1 d . . . . .
H27 H 0.503(3) -0.305(2) 0.3351(10) 0.038(7) Uiso 1 1 d . . . . .
H28 H 0.733(3) -0.291(2) 0.3571(9) 0.034(6) Uiso 1 1 d . . . . .
H29 H 0.762(3) -0.109(2) 0.3573(9) 0.031(6) Uiso 1 1 d . . . . .
H30 H 0.567(2) 0.0604(19) 0.3368(8) 0.020(5) Uiso 1 1 d . . . . .
H32 H 0.404(3) -0.078(2) 0.2264(10) 0.045(7) Uiso 1 1 d . . . . .
H33 H 0.344(4) -0.107(3) 0.1474(12) 0.069(10) Uiso 1 1 d . . . . .
H34 H 0.123(3) 0.008(2) 0.1225(10) 0.045(8) Uiso 1 1 d . . . . .
H35 H -0.048(3) 0.165(2) 0.1774(9) 0.033(7) Uiso 1 1 d . . . . .
H36 H 0.025(3) 0.208(2) 0.2494(9) 0.035(7) Uiso 1 1 d . . . . .
H37 H -0.017(2) 0.6082(18) 0.1966(8) 0.022(6) Uiso 1 1 d . . . . .
H38A H 0.152(3) 0.703(2) 0.2137(10) 0.039(7) Uiso 1 1 d . . . . .
H38B H 0.089(3) 0.788(2) 0.1711(11) 0.042(7) Uiso 1 1 d . . . . .
H39A H -0.107(3) 0.770(2) 0.2599(9) 0.027(6) Uiso 1 1 d . . . . .
H39B H -0.038(3) 0.878(2) 0.2521(11) 0.050(8) Uiso 1 1 d . . . . .
H40A H -0.295(4) 0.930(3) 0.2316(13) 0.084(11) Uiso 1 1 d . . . . .
H40B H -0.178(3) 0.929(2) 0.1806(11) 0.049(8) Uiso 1 1 d . . . . .
H41A H -0.343(3) 0.835(2) 0.1607(11) 0.053(8) Uiso 1 1 d . . . . .
H41B H -0.286(3) 0.742(2) 0.2054(11) 0.048(8) Uiso 1 1 d . . . . .
H42A H -0.093(3) 0.756(2) 0.1158(9) 0.028(6) Uiso 1 1 d . . . . .
H42B H -0.147(3) 0.655(2) 0.1298(9) 0.027(6) Uiso 1 1 d . . . . .
H43 H 0.032(2) 0.5227(18) 0.0780(8) 0.022(5) Uiso 1 1 d . . . . .
H44A H 0.070(3) 0.333(2) 0.1475(10) 0.039(7) Uiso 1 1 d . . . . .
H44B H -0.075(3) 0.453(2) 0.1537(10) 0.043(7) Uiso 1 1 d . . . . .
H45A H -0.136(3) 0.407(2) 0.0754(9) 0.029(6) Uiso 1 1 d . . . . .
H45B H -0.132(3) 0.311(2) 0.1118(10) 0.036(7) Uiso 1 1 d . . . . .
H46A H 0.111(3) 0.189(2) 0.0713(10) 0.039(7) Uiso 1 1 d . . . . .
H46B H -0.007(3) 0.231(2) 0.0327(10) 0.043(7) Uiso 1 1 d . . . . .
H47A H 0.080(3) 0.380(2) 0.0002(9) 0.030(6) Uiso 1 1 d . . . . .
H47B H 0.220(3) 0.263(2) -0.0029(10) 0.037(7) Uiso 1 1 d . . . . .
H48A H 0.277(3) 0.4162(19) 0.0331(9) 0.027(6) Uiso 1 1 d . . . . .
H48B H 0.293(3) 0.3108(19) 0.0704(9) 0.026(6) Uiso 1 1 d . . . . .
H49 H 0.371(2) 0.5242(18) 0.0709(8) 0.018(5) Uiso 1 1 d . . . . .
H50A H 0.165(3) 0.627(2) 0.0323(9) 0.027(6) Uiso 1 1 d . . . . .
H50B H 0.140(3) 0.738(2) 0.0620(9) 0.033(6) Uiso 1 1 d . . . . .
H51A H 0.393(3) 0.627(2) -0.0131(9) 0.031(6) Uiso 1 1 d . . . . .
H51B H 0.265(3) 0.739(2) -0.0207(10) 0.039(7) Uiso 1 1 d . . . . .
H52A H 0.339(3) 0.8377(19) 0.0434(8) 0.024(6) Uiso 1 1 d . . . . .
H52B H 0.486(3) 0.7763(19) 0.0011(9) 0.029(6) Uiso 1 1 d . . . . .
H53A H 0.545(3) 0.733(2) 0.0830(10) 0.038(7) Uiso 1 1 d . . . . .
H53B H 0.568(3) 0.6193(19) 0.0531(8) 0.023(6) Uiso 1 1 d . . . . .
H54A H 0.307(3) 0.735(2) 0.1261(9) 0.032(6) Uiso 1 1 d . . . . .
H54B H 0.431(3) 0.622(2) 0.1385(10) 0.039(7) Uiso 1 1 d . . . . .
H55A H 0.674(3) 0.030(2) 0.1206(11) 0.052(8) Uiso 1 1 d . . . . .
H55B H 0.637(3) 0.130(2) 0.0787(9) 0.032(6) Uiso 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
Rh6 B2 2.237(2) . ?
Rh6 B7 2.258(2) . ?
Rh6 P2 2.2715(6) . ?
Rh6 P1 2.3073(5) . ?
Rh6 S5 2.3349(5) . ?
S5 B10 1.922(2) . ?
S5 B1 1.997(2) . ?
S5 B2 2.029(2) . ?
P1 C13 1.8294(19) . ?
P1 C7 1.8319(19) . ?
P1 C1 1.847(2) . ?
P2 C31 1.834(2) . ?
P2 C25 1.8401(19) . ?
P2 C19 1.849(2) . ?
P3 C49 1.840(2) . ?
P3 C43 1.841(2) . ?
P3 C37 1.8514(19) . ?
P3 B9 1.935(2) . ?
Cl1 C55 1.753(3) . ?
Cl2 C55 1.759(3) . ?
B1 B3 1.761(3) . ?
B1 B4 1.762(3) . ?
B1 B10 1.837(3) . ?
B1 B2 1.878(3) . ?
B1 H1B 1.04(2) . ?
B2 B7 1.757(3) . ?
B2 B3 1.769(3) . ?
B2 H2B 1.08(2) . ?
B3 B7 1.774(3) . ?
B3 B4 1.782(3) . ?
B3 B8 1.806(3) . ?
B3 H3B 1.04(2) . ?
B4 B9 1.738(3) . ?
B4 B10 1.739(3) . ?
B4 B8 1.752(3) . ?
B4 H4B 1.15(2) . ?
B7 B8 1.852(3) . ?
B7 H 1.15(2) . ?
B7 H7B 1.03(2) . ?
B8 B9 1.885(3) . ?
B8 H 1.33(3) . ?
B8 H8B 1.10(2) . ?
B9 B10 1.814(3) . ?
B9 H9B 1.08(2) . ?
B10 H10B 1.10(2) . ?
C1 C6 1.383(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.385(3) . ?
C2 H2A 0.89(2) . ?
C3 C4 1.378(4) . ?
C3 H3A 0.88(3) . ?
C4 C5 1.375(4) . ?
C4 H4A 0.90(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.93(3) . ?
C6 H6 0.94(2) . ?
C7 C12 1.386(3) . ?
C7 C8 1.390(3) . ?
C8 C9 1.381(3) . ?
C8 H8 0.87(3) . ?
C9 C10 1.389(4) . ?
C9 H9 0.87(3) . ?
C10 C11 1.368(4) . ?
C10 H10A 0.91(3) . ?
C11 C12 1.387(3) . ?
C11 H11 0.94(3) . ?
C12 H12 0.90(2) . ?
C13 C18 1.380(3) . ?
C13 C14 1.400(3) . ?
C14 C15 1.384(3) . ?
C14 H14 0.84(3) . ?
C15 C16 1.381(3) . ?
C15 H15 0.96(3) . ?
C16 C17 1.374(4) . ?
C16 H16 0.84(3) . ?
C17 C18 1.392(3) . ?
C17 H17 0.89(3) . ?
C18 H18 0.94(3) . ?
C19 C24 1.394(3) . ?
C19 C20 1.395(3) . ?
C20 C21 1.391(3) . ?
C20 H20 0.95(2) . ?
C21 C22 1.376(4) . ?
C21 H21 0.91(3) . ?
C22 C23 1.372(3) . ?
C22 H22 0.91(3) . ?
C23 C24 1.381(3) . ?
C23 H23 0.93(3) . ?
C24 H24 0.92(2) . ?
C25 C30 1.385(3) . ?
C25 C26 1.394(3) . ?
C26 C27 1.392(3) . ?
C26 H26 0.94(3) . ?
C27 C28 1.376(4) . ?
C27 H27 1.00(3) . ?
C28 C29 1.388(4) . ?
C28 H28 0.97(2) . ?
C29 C30 1.400(3) . ?
C29 H29 0.94(2) . ?
C30 H30 0.94(2) . ?
C31 C32 1.389(3) . ?
C31 C36 1.393(3) . ?
C32 C33 1.381(4) . ?
C32 H32 0.96(3) . ?
C33 C34 1.371(4) . ?
C33 H33 0.97(3) . ?
C34 C35 1.374(4) . ?
C34 H34 0.95(3) . ?
C35 C36 1.383(3) . ?
C35 H35 0.93(2) . ?
C36 H36 0.88(2) . ?
C37 C38 1.528(3) . ?
C37 C42 1.536(3) . ?
C37 H37 0.93(2) . ?
C38 C39 1.529(3) . ?
C38 H38A 0.99(3) . ?
C38 H38B 0.95(3) . ?
C39 C40 1.524(4) . ?
C39 H39A 1.00(2) . ?
C39 H39B 1.03(3) . ?
C40 C41 1.504(5) . ?
C40 H40A 0.99(4) . ?
C40 H40B 0.99(3) . ?
C41 C42 1.535(3) . ?
C41 H41A 1.03(3) . ?
C41 H41B 1.00(3) . ?
C42 H42A 0.93(2) . ?
C42 H42B 0.91(2) . ?
C43 C44 1.536(3) . ?
C43 C48 1.542(3) . ?
C43 H43 0.97(2) . ?
C44 C45 1.525(3) . ?
C44 H44A 1.01(3) . ?
C44 H44B 1.01(3) . ?
C45 C46 1.523(4) . ?
C45 H45A 0.96(2) . ?
C45 H45B 0.90(3) . ?
C46 C47 1.514(3) . ?
C46 H46A 1.02(3) . ?
C46 H46B 0.94(3) . ?
C47 C48 1.528(3) . ?
C47 H47A 1.00(2) . ?
C47 H47B 0.95(3) . ?
C48 H48A 0.98(2) . ?
C48 H48B 0.97(2) . ?
C49 C54 1.534(3) . ?
C49 C50 1.535(3) . ?
C49 H49 0.96(2) . ?
C50 C51 1.533(3) . ?
C50 H50A 0.89(2) . ?
C50 H50B 0.96(2) . ?
C51 C52 1.517(3) . ?
C51 H51A 0.93(2) . ?
C51 H51B 0.97(3) . ?
C52 C53 1.527(3) . ?
C52 H52A 1.02(2) . ?
C52 H52B 0.97(2) . ?
C53 C54 1.526(3) . ?
C53 H53A 0.94(3) . ?
C53 H53B 0.95(2) . ?
C54 H54A 0.99(2) . ?
C54 H54B 0.96(3) . ?
C55 H55A 0.93(3) . ?
C55 H55B 0.98(2) . ?

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
B2 Rh6 B7 46.02(8) . . ?
B2 Rh6 P2 114.83(6) . . ?
B7 Rh6 P2 81.49(5) . . ?
B2 Rh6 P1 134.92(6) . . ?
B7 Rh6 P1 175.57(5) . . ?
P2 Rh6 P1 100.592(19) . . ?
B2 Rh6 S5 52.64(6) . . ?
B7 Rh6 S5 87.70(5) . . ?
P2 Rh6 S5 167.460(17) . . ?
P1 Rh6 S5 90.638(19) . . ?
B10 S5 B1 55.85(9) . . ?
B10 S5 B2 99.33(9) . . ?
B1 S5 B2 55.58(9) . . ?
B10 S5 Rh6 113.38(7) . . ?
B1 S5 Rh6 110.05(7) . . ?
B2 S5 Rh6 61.21(7) . . ?
C13 P1 C7 107.53(9) . . ?
C13 P1 C1 97.93(8) . . ?
C7 P1 C1 101.31(9) . . ?
C13 P1 Rh6 120.13(7) . . ?
C7 P1 Rh6 110.59(6) . . ?
C1 P1 Rh6 117.14(6) . . ?
C31 P2 C25 104.27(9) . . ?
C31 P2 C19 102.26(9) . . ?
C25 P2 C19 97.42(9) . . ?
C31 P2 Rh6 113.46(7) . . ?
C25 P2 Rh6 114.87(7) . . ?
C19 P2 Rh6 121.99(6) . . ?
C49 P3 C43 103.86(9) . . ?
C49 P3 C37 112.75(9) . . ?
C43 P3 C37 104.57(10) . . ?
C49 P3 B9 114.92(9) . . ?
C43 P3 B9 114.17(9) . . ?
C37 P3 B9 106.25(9) . . ?
B3 B1 B4 60.78(12) . . ?
B3 B1 B10 108.41(15) . . ?
B4 B1 B10 57.76(12) . . ?
B3 B1 B2 58.08(12) . . ?
B4 B1 B2 105.14(15) . . ?
B10 B1 B2 108.40(15) . . ?
B3 B1 S5 110.48(14) . . ?
B4 B1 S5 106.42(13) . . ?
B10 B1 S5 60.00(10) . . ?
B2 B1 S5 63.06(10) . . ?
B3 B1 H1B 125.0(11) . . ?
B4 B1 H1B 128.8(12) . . ?
B10 B1 H1B 120.7(11) . . ?
B2 B1 H1B 120.1(11) . . ?
S5 B1 H1B 114.4(12) . . ?
B7 B2 B3 60.41(12) . . ?
B7 B2 B1 108.94(15) . . ?
B3 B2 B1 57.66(12) . . ?
B7 B2 S5 114.18(12) . . ?
B3 B2 S5 108.73(13) . . ?
B1 B2 S5 61.36(10) . . ?
B7 B2 Rh6 67.60(10) . . ?
B3 B2 Rh6 119.07(13) . . ?
B1 B2 Rh6 119.27(12) . . ?
S5 B2 Rh6 66.15(6) . . ?
B7 B2 H2B 124.8(11) . . ?
B3 B2 H2B 122.7(11) . . ?
B1 B2 H2B 116.0(12) . . ?
S5 B2 H2B 114.6(11) . . ?
Rh6 B2 H2B 111.9(12) . . ?
B1 B3 B2 64.27(13) . . ?
B1 B3 B7 113.66(15) . . ?
B2 B3 B7 59.47(12) . . ?
B1 B3 B4 59.65(12) . . ?
B2 B3 B4 109.00(15) . . ?
B7 B3 B4 110.11(14) . . ?
B1 B3 B8 108.69(14) . . ?
B2 B3 B8 107.95(15) . . ?
B7 B3 B8 62.30(12) . . ?
B4 B3 B8 58.46(12) . . ?
B1 B3 H3B 116.5(12) . . ?
B2 B3 H3B 120.5(11) . . ?
B7 B3 H3B 120.7(11) . . ?
B4 B3 H3B 121.5(11) . . ?
B8 B3 H3B 123.9(12) . . ?
B9 B4 B10 62.87(12) . . ?
B9 B4 B8 65.37(12) . . ?
B10 B4 B8 113.48(15) . . ?
B9 B4 B1 116.78(15) . . ?
B10 B4 B1 63.27(13) . . ?
B8 B4 B1 111.08(16) . . ?
B9 B4 B3 116.96(16) . . ?
B10 B4 B3 111.91(15) . . ?
B8 B4 B3 61.43(12) . . ?
B1 B4 B3 59.57(12) . . ?
B9 B4 H4B 112.6(11) . . ?
B10 B4 H4B 120.0(11) . . ?
B8 B4 H4B 116.7(11) . . ?
B1 B4 H4B 121.5(11) . . ?
B3 B4 H4B 119.8(10) . . ?
B2 B7 B3 60.13(12) . . ?
B2 B7 B8 106.43(14) . . ?
B3 B7 B8 59.69(12) . . ?
B2 B7 Rh6 66.38(10) . . ?
B3 B7 Rh6 117.82(12) . . ?
B8 B7 Rh6 112.55(11) . . ?
B2 B7 H 119.2(12) . . ?
B3 B7 H 101.6(13) . . ?
B8 B7 H 45.5(13) . . ?
Rh6 B7 H 78.3(12) . . ?
B2 B7 H7B 125.8(13) . . ?
B3 B7 H7B 113.3(13) . . ?
B8 B7 H7B 114.1(13) . . ?
Rh6 B7 H7B 122.9(13) . . ?
H B7 H7B 114.7(18) . . ?
B4 B8 B3 60.11(12) . . ?
B4 B8 B7 107.93(15) . . ?
B3 B8 B7 58.01(11) . . ?
B4 B8 B9 56.95(11) . . ?
B3 B8 B9 108.81(15) . . ?
B7 B8 B9 116.80(15) . . ?
B4 B8 H 122.0(11) . . ?
B3 B8 H 93.1(11) . . ?
B7 B8 H 38.0(11) . . ?
B9 B8 H 93.7(10) . . ?
B4 B8 H8B 124.5(12) . . ?
B3 B8 H8B 120.8(11) . . ?
B7 B8 H8B 116.8(11) . . ?
B9 B8 H8B 120.2(11) . . ?
H B8 H8B 113.5(16) . . ?
B4 B9 B10 58.60(12) . . ?
B4 B9 B8 57.68(12) . . ?
B10 B9 B8 104.25(14) . . ?
B4 B9 P3 115.52(13) . . ?
B10 B9 P3 119.91(13) . . ?
B8 B9 P3 121.47(13) . . ?
B4 B9 H9B 138.5(11) . . ?
B10 B9 H9B 99.6(11) . . ?
B8 B9 H9B 102.0(11) . . ?
P3 B9 H9B 105.9(11) . . ?
B4 B10 B9 58.53(12) . . ?
B4 B10 B1 58.98(12) . . ?
B9 B10 B1 109.50(15) . . ?
B4 B10 S5 110.73(13) . . ?
B9 B10 S5 113.93(13) . . ?
B1 B10 S5 64.15(10) . . ?
B4 B10 H10B 129.0(11) . . ?
B9 B10 H10B 127.8(10) . . ?
B1 B10 H10B 115.4(10) . . ?
S5 B10 H10B 108.8(10) . . ?
C6 C1 C2 118.79(19) . . ?
C6 C1 P1 123.47(15) . . ?
C2 C1 P1 117.70(15) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2A 119.5(14) . . ?
C1 C2 H2A 120.4(14) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3A 119.3(17) . . ?
C2 C3 H3A 120.0(18) . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4A 120.0(17) . . ?
C3 C4 H4A 120.1(17) . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 122.2(15) . . ?
C6 C5 H5 117.9(15) . . ?
C1 C6 C5 120.7(2) . . ?
C1 C6 H6 117.9(14) . . ?
C5 C6 H6 121.3(14) . . ?
C12 C7 C8 118.44(19) . . ?
C12 C7 P1 126.01(15) . . ?
C8 C7 P1 115.54(16) . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 117.5(18) . . ?
C7 C8 H8 122.1(17) . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119(2) . . ?
C10 C9 H9 120(2) . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10A 119(2) . . ?
C9 C10 H10A 121(2) . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11 121.3(16) . . ?
C12 C11 H11 118.8(16) . . ?
C7 C12 C11 121.1(2) . . ?
C7 C12 H12 118.7(15) . . ?
C11 C12 H12 119.8(15) . . ?
C18 C13 C14 118.36(19) . . ?
C18 C13 P1 117.78(15) . . ?
C14 C13 P1 123.58(16) . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 118.3(17) . . ?
C13 C14 H14 121.1(17) . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0(17) . . ?
C14 C15 H15 119.9(17) . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 124.8(19) . . ?
C15 C16 H16 114.9(19) . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 117.2(18) . . ?
C18 C17 H17 123.0(18) . . ?
C13 C18 C17 121.1(2) . . ?
C13 C18 H18 117.1(16) . . ?
C17 C18 H18 121.8(16) . . ?
C24 C19 C20 118.32(19) . . ?
C24 C19 P2 116.64(15) . . ?
C20 C19 P2 125.00(16) . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 118.3(15) . . ?
C19 C20 H20 121.5(15) . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 121.0(18) . . ?
C20 C21 H21 118.3(18) . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 121.4(17) . . ?
C21 C22 H22 118.9(17) . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 120.8(16) . . ?
C24 C23 H23 118.6(16) . . ?
C23 C24 C19 120.8(2) . . ?
C23 C24 H24 118.6(14) . . ?
C19 C24 H24 120.7(14) . . ?
C30 C25 C26 119.28(19) . . ?
C30 C25 P2 120.12(16) . . ?
C26 C25 P2 120.49(17) . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 H26 120.8(15) . . ?
C25 C26 H26 118.6(15) . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 124.3(14) . . ?
C26 C27 H27 115.9(15) . . ?
C27 C28 C29 120.2(2) . . ?
C27 C28 H28 118.7(15) . . ?
C29 C28 H28 121.1(15) . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 118.1(14) . . ?
C30 C29 H29 122.0(15) . . ?
C25 C30 C29 120.1(2) . . ?
C25 C30 H30 120.8(13) . . ?
C29 C30 H30 118.9(13) . . ?
C32 C31 C36 117.5(2) . . ?
C32 C31 P2 122.80(17) . . ?
C36 C31 P2 119.45(15) . . ?
C33 C32 C31 121.0(2) . . ?
C33 C32 H32 117.5(16) . . ?
C31 C32 H32 121.6(16) . . ?
C34 C33 C32 120.9(2) . . ?
C34 C33 H33 118.6(19) . . ?
C32 C33 H33 120.5(19) . . ?
C33 C34 C35 119.0(2) . . ?
C33 C34 H34 116.6(16) . . ?
C35 C34 H34 123.8(16) . . ?
C34 C35 C36 120.7(2) . . ?
C34 C35 H35 120.2(15) . . ?
C36 C35 H35 119.2(15) . . ?
C35 C36 C31 120.9(2) . . ?
C35 C36 H36 118.4(16) . . ?
C31 C36 H36 120.7(16) . . ?
C38 C37 C42 110.46(18) . . ?
C38 C37 P3 112.33(15) . . ?
C42 C37 P3 117.33(15) . . ?
C38 C37 H37 106.5(14) . . ?
C42 C37 H37 107.2(14) . . ?
P3 C37 H37 102.0(13) . . ?
C37 C38 C39 111.0(2) . . ?
C37 C38 H38A 112.0(15) . . ?
C39 C38 H38A 111.6(15) . . ?
C37 C38 H38B 107.7(16) . . ?
C39 C38 H38B 107.5(15) . . ?
H38A C38 H38B 107(2) . . ?
C40 C39 C38 110.5(2) . . ?
C40 C39 H39A 105.1(14) . . ?
C38 C39 H39A 108.0(13) . . ?
C40 C39 H39B 113.3(15) . . ?
C38 C39 H39B 109.1(16) . . ?
H39A C39 H39B 111(2) . . ?
C41 C40 C39 111.9(2) . . ?
C41 C40 H40A 111(2) . . ?
C39 C40 H40A 110(2) . . ?
C41 C40 H40B 107.3(17) . . ?
C39 C40 H40B 107.4(17) . . ?
H40A C40 H40B 109(2) . . ?
C40 C41 C42 112.0(2) . . ?
C40 C41 H41A 110.9(16) . . ?
C42 C41 H41A 109.5(16) . . ?
C40 C41 H41B 109.9(16) . . ?
C42 C41 H41B 106.9(15) . . ?
H41A C41 H41B 107(2) . . ?
C41 C42 C37 109.8(2) . . ?
C41 C42 H42A 108.9(14) . . ?
C37 C42 H42A 111.3(15) . . ?
C41 C42 H42B 109.2(15) . . ?
C37 C42 H42B 107.0(14) . . ?
H42A C42 H42B 110(2) . . ?
C44 C43 C48 110.72(17) . . ?
C44 C43 P3 112.24(14) . . ?
C48 C43 P3 113.24(14) . . ?
C44 C43 H43 107.7(13) . . ?
C48 C43 H43 109.5(13) . . ?
P3 C43 H43 103.0(13) . . ?
C45 C44 C43 110.02(18) . . ?
C45 C44 H44A 109.1(15) . . ?
C43 C44 H44A 111.0(15) . . ?
C45 C44 H44B 110.2(15) . . ?
C43 C44 H44B 110.9(15) . . ?
H44A C44 H44B 106(2) . . ?
C46 C45 C44 111.04(19) . . ?
C46 C45 H45A 108.2(14) . . ?
C44 C45 H45A 107.6(14) . . ?
C46 C45 H45B 112.7(16) . . ?
C44 C45 H45B 110.5(16) . . ?
H45A C45 H45B 107(2) . . ?
C47 C46 C45 111.2(2) . . ?
C47 C46 H46A 111.6(15) . . ?
C45 C46 H46A 108.6(14) . . ?
C47 C46 H46B 111.1(17) . . ?
C45 C46 H46B 107.0(16) . . ?
H46A C46 H46B 107(2) . . ?
C46 C47 C48 111.47(19) . . ?
C46 C47 H47A 110.1(14) . . ?
C48 C47 H47A 108.9(13) . . ?
C46 C47 H47B 110.5(15) . . ?
C48 C47 H47B 109.3(15) . . ?
H47A C47 H47B 106.5(19) . . ?
C47 C48 C43 110.68(18) . . ?
C47 C48 H48A 110.4(13) . . ?
C43 C48 H48A 108.8(13) . . ?
C47 C48 H48B 108.0(14) . . ?
C43 C48 H48B 110.8(13) . . ?
H48A C48 H48B 108.1(19) . . ?
C54 C49 C50 110.13(17) . . ?
C54 C49 P3 115.15(14) . . ?
C50 C49 P3 114.93(14) . . ?
C54 C49 H49 108.4(13) . . ?
C50 C49 H49 106.3(12) . . ?
P3 C49 H49 100.9(13) . . ?
C51 C50 C49 110.48(18) . . ?
C51 C50 H50A 110.7(16) . . ?
C49 C50 H50A 110.1(15) . . ?
C51 C50 H50B 109.8(15) . . ?
C49 C50 H50B 107.3(14) . . ?
H50A C50 H50B 108(2) . . ?
C52 C51 C50 111.4(2) . . ?
C52 C51 H51A 110.2(15) . . ?
C50 C51 H51A 110.1(15) . . ?
C52 C51 H51B 113.9(15) . . ?
C50 C51 H51B 105.8(15) . . ?
H51A C51 H51B 105(2) . . ?
C51 C52 C53 110.81(18) . . ?
C51 C52 H52A 110.1(13) . . ?
C53 C52 H52A 106.6(12) . . ?
C51 C52 H52B 112.0(14) . . ?
C53 C52 H52B 109.0(14) . . ?
H52A C52 H52B 108.2(19) . . ?
C54 C53 C52 111.21(19) . . ?
C54 C53 H53A 110.2(16) . . ?
C52 C53 H53A 109.3(15) . . ?
C54 C53 H53B 109.4(14) . . ?
C52 C53 H53B 107.0(13) . . ?
H53A C53 H53B 110(2) . . ?
C53 C54 C49 110.81(18) . . ?
C53 C54 H54A 109.1(14) . . ?
C49 C54 H54A 106.7(14) . . ?
C53 C54 H54B 113.3(16) . . ?
C49 C54 H54B 112.3(15) . . ?
H54A C54 H54B 104(2) . . ?
Cl1 C55 Cl2 111.86(13) . . ?
Cl1 C55 H55A 108.8(18) . . ?
Cl2 C55 H55A 108.8(17) . . ?
Cl1 C55 H55B 105.8(14) . . ?
Cl2 C55 H55B 106.0(14) . . ?
H55A C55 H55B 116(2) . . ?

_refine_diff_density_max         1.253
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_VPX29DS
_database_code_depnum_ccdc_archive 'CCDC 1456599'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H46 B8 N P2 Rh S'
_chemical_formula_sum            'C42 H46 B8 N P2 Rh S'
_chemical_formula_weight         848.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.885(2)
_cell_length_b                   20.215(4)
_cell_length_c                   16.344(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.309(2)
_cell_angle_gamma                90
_cell_volume                     4174.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9355
_cell_measurement_theta_min      2.580
_cell_measurement_theta_max      29.421

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.568
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_process_details   
;
  Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_absorpt_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            81352
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.621
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9573
_reflns_number_gt                8737
_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 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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ENCIFER

_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 metal center was located by the Patterson method and the
 remaining non-hydrogen atoms were located in the difference Fourier map.
 Anisotropic refinement of all non-hydrogen atoms was applied. 
 
 The methyl hydrogen atoms were included in calculated positions and
 refined according to a riding model. The coordinates of all the remaining
 hydrogen atoms were obtained from the difference Fourier map and were
 refined freely.

 Residual electron density peaks have no chemical sense. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+2.0863P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9573
_refine_ls_number_parameters     669
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.006
_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 0.64050(12) 0.30310(8) 0.72479(10) 0.0281(3) Uani 1 1 d . . . . .
C2 C 0.65789(15) 0.25687(9) 0.78943(11) 0.0354(4) Uani 1 1 d . . . . .
C3 C 0.76022(17) 0.23923(11) 0.82796(13) 0.0481(5) Uani 1 1 d . . . . .
C4 C 0.84522(17) 0.26789(13) 0.80209(15) 0.0554(6) Uani 1 1 d . . . . .
C5 C 0.82981(16) 0.31479(12) 0.74060(16) 0.0540(6) Uani 1 1 d . . . . .
C6 C 0.72748(14) 0.33326(10) 0.70171(13) 0.0399(4) Uani 1 1 d . . . . .
C7 C 0.50090(13) 0.36393(8) 0.58066(10) 0.0307(3) Uani 1 1 d . . . . .
C8 C 0.55872(18) 0.33595(9) 0.52578(12) 0.0425(4) Uani 1 1 d . . . . .
C9 C 0.5430(2) 0.35673(11) 0.44298(13) 0.0587(6) Uani 1 1 d . . . . .
C10 C 0.4713(2) 0.40521(12) 0.41460(14) 0.0636(7) Uani 1 1 d . . . . .
C11 C 0.4151(2) 0.43476(12) 0.46822(14) 0.0565(6) Uani 1 1 d . . . . .
C12 C 0.42952(15) 0.41440(10) 0.55103(12) 0.0413(4) Uani 1 1 d . . . . .
C13 C 0.48938(12) 0.39094(7) 0.75529(10) 0.0265(3) Uani 1 1 d . . . . .
C14 C 0.52073(14) 0.45570(8) 0.74512(12) 0.0353(4) Uani 1 1 d . . . . .
C15 C 0.51208(16) 0.50338(9) 0.80492(13) 0.0425(4) Uani 1 1 d . . . . .
C16 C 0.47594(15) 0.48667(9) 0.87589(12) 0.0417(4) Uani 1 1 d . . . . .
C17 C 0.44783(15) 0.42223(10) 0.88790(11) 0.0394(4) Uani 1 1 d . . . . .
C18 C 0.45397(13) 0.37454(9) 0.82788(10) 0.0327(3) Uani 1 1 d . . . . .
C21 C 0.58457(12) 0.16969(7) 0.56728(9) 0.0249(3) Uani 1 1 d . . . . .
C22 C 0.56061(14) 0.17458(8) 0.48046(10) 0.0327(3) Uani 1 1 d . . . . .
C23 C 0.63992(16) 0.18689(9) 0.43546(12) 0.0411(4) Uani 1 1 d . . . . .
C24 C 0.74366(16) 0.19363(9) 0.47652(13) 0.0431(4) Uani 1 1 d . . . . .
C25 C 0.76859(15) 0.18797(9) 0.56211(13) 0.0392(4) Uani 1 1 d . . . . .
C26 C 0.69000(13) 0.17672(8) 0.60770(11) 0.0308(3) Uani 1 1 d . . . . .
C27 C 0.54733(12) 0.10164(8) 0.71023(9) 0.0286(3) Uani 1 1 d . . . . .
C28 C 0.61679(15) 0.05239(9) 0.69340(13) 0.0411(4) Uani 1 1 d . . . . .
C29 C 0.66330(19) 0.00824(12) 0.75410(16) 0.0603(6) Uani 1 1 d . . . . .
C30 C 0.6416(2) 0.01310(15) 0.83214(16) 0.0688(7) Uani 1 1 d . U . . .
C31 C 0.5746(2) 0.06085(14) 0.85144(13) 0.0611(6) Uani 1 1 d . U . . .
C32 C 0.52654(15) 0.10613(10) 0.78995(11) 0.0393(4) Uani 1 1 d . . . . .
C33 C 0.39183(12) 0.10005(7) 0.55889(9) 0.0268(3) Uani 1 1 d . . . . .
C34 C 0.39452(15) 0.03151(9) 0.56810(12) 0.0384(4) Uani 1 1 d . . . . .
C35 C 0.32134(17) -0.00800(10) 0.51636(16) 0.0538(5) Uani 1 1 d . . . . .
C36 C 0.24714(17) 0.01988(12) 0.45489(16) 0.0604(7) Uani 1 1 d . . . . .
C37 C 0.24396(16) 0.08730(12) 0.44357(13) 0.0508(5) Uani 1 1 d . . . . .
C38 C 0.31511(13) 0.12763(9) 0.49589(11) 0.0350(4) Uani 1 1 d . . . . .
C40 C 0.24691(14) 0.06475(9) 0.71006(13) 0.0375(4) Uani 1 1 d . . . . .
C41 C 0.27208(17) 0.00953(10) 0.76001(16) 0.0514(5) Uani 1 1 d . . . . .
C42 C 0.29778(18) 0.01675(11) 0.84487(16) 0.0562(6) Uani 1 1 d . . . . .
C43 C 0.29787(18) 0.07846(12) 0.88038(13) 0.0538(5) Uani 1 1 d . . . . .
C44 C 0.3261(3) 0.09041(17) 0.97353(15) 0.0920(10) Uani 1 1 d . . . . .
H44A H 0.2659 0.0784 0.9990 0.138 Uiso 1 1 calc R U . . .
H44B H 0.3432 0.1373 0.9841 0.138 Uiso 1 1 calc R U . . .
H44C H 0.3875 0.0633 0.9978 0.138 Uiso 1 1 calc R U . . .
C45 C 0.27243(16) 0.13209(10) 0.82724(12) 0.0418(4) Uani 1 1 d . . . . .
N1 N 0.24803(10) 0.12551(6) 0.74356(9) 0.0298(3) Uani 1 1 d . . . . .
B10 B 0.26406(13) 0.32841(8) 0.65550(11) 0.0264(3) Uani 1 1 d . . . . .
B4 B 0.24523(14) 0.26881(9) 0.73037(11) 0.0267(3) Uani 1 1 d . . . . .
B8 B 0.22639(13) 0.18817(8) 0.68574(11) 0.0250(3) Uani 1 1 d . . . . .
B1 B 0.13611(14) 0.31918(9) 0.67762(13) 0.0322(4) Uani 1 1 d . . . . .
B3 B 0.11506(15) 0.23529(9) 0.70044(12) 0.0305(4) Uani 1 1 d . . . . .
B5 B 0.14805(15) 0.32311(10) 0.57065(13) 0.0339(4) Uani 1 1 d . . . . .
B2 B 0.04252(15) 0.26886(10) 0.60835(14) 0.0352(4) Uani 1 1 d . . . . .
B7 B 0.10424(15) 0.18645(9) 0.61064(12) 0.0317(4) Uani 1 1 d . . . . .
P1 P 0.50179(3) 0.32389(2) 0.68152(2) 0.02296(8) Uani 1 1 d . . . . .
P2 P 0.47982(3) 0.15708(2) 0.62806(2) 0.02138(8) Uani 1 1 d . . . . .
S6 S 0.10122(4) 0.24158(2) 0.51350(3) 0.03766(10) Uani 1 1 d . . . . .
Rh9 Rh 0.37886(2) 0.24275(2) 0.66551(2) 0.01980(4) Uani 1 1 d . . . . .
H30 H 0.668(3) -0.0157(16) 0.873(2) 0.100(10) Uiso 1 1 d . . . . .
H31 H 0.555(2) 0.0700(13) 0.8995(17) 0.071(8) Uiso 1 1 d . . . . .
H510 H 0.2581(15) 0.3157(10) 0.5823(12) 0.043(5) Uiso 1 1 d . . . . .
H8 H 0.2930(14) 0.3763(9) 0.6670(11) 0.029(4) Uiso 1 1 d . . . . .
H4 H 0.2709(15) 0.2790(10) 0.7968(12) 0.037(5) Uiso 1 1 d . . . . .
H02 H 0.5976(16) 0.2370(9) 0.8065(12) 0.031(5) Uiso 1 1 d . . . . .
H03 H 0.7699(19) 0.2062(12) 0.8702(16) 0.062(7) Uiso 1 1 d . . . . .
H89 H 0.2753(15) 0.1845(9) 0.6310(12) 0.036(5) Uiso 1 1 d . . . . .
H04 H 0.912(2) 0.2519(12) 0.8263(17) 0.069(8) Uiso 1 1 d . . . . .
H1 H 0.1027(15) 0.3614(9) 0.7058(11) 0.037(5) Uiso 1 1 d . . . . .
H3 H 0.0732(15) 0.2199(10) 0.7467(12) 0.038(5) Uiso 1 1 d . . . . .
H05 H 0.880(2) 0.3355(12) 0.7214(15) 0.063(7) Uiso 1 1 d . . . . .
H5 H 0.1225(14) 0.3652(9) 0.5333(11) 0.035(5) Uiso 1 1 d . . . . .
H06 H 0.7171(14) 0.3622(9) 0.6613(12) 0.030(5) Uiso 1 1 d . . . . .
H2 H -0.0417(16) 0.2805(10) 0.5972(12) 0.039(5) Uiso 1 1 d . . . . .
H7 H 0.0547(16) 0.1428(10) 0.5969(12) 0.044(5) Uiso 1 1 d . . . . .
H08 H 0.6085(17) 0.3012(11) 0.5422(13) 0.048(6) Uiso 1 1 d . . . . .
H9 H 0.583(2) 0.3367(13) 0.4081(16) 0.069(8) Uiso 1 1 d . . . . .
H10 H 0.465(2) 0.4169(14) 0.3628(18) 0.083(9) Uiso 1 1 d . . . . .
H11 H 0.367(2) 0.4686(13) 0.4539(15) 0.065(7) Uiso 1 1 d . . . . .
H12 H 0.3919(17) 0.4349(11) 0.5874(13) 0.050(6) Uiso 1 1 d . . . . .
H14 H 0.5437(15) 0.4664(10) 0.6988(13) 0.038(5) Uiso 1 1 d . . . . .
H15 H 0.5289(17) 0.5439(12) 0.7954(14) 0.052(6) Uiso 1 1 d . . . . .
H16 H 0.4716(16) 0.5202(11) 0.9147(13) 0.047(6) Uiso 1 1 d . . . . .
H17 H 0.4235(17) 0.4116(11) 0.9336(14) 0.048(6) Uiso 1 1 d . . . . .
H18 H 0.4328(16) 0.3320(10) 0.8362(12) 0.040(5) Uiso 1 1 d . . . . .
H22 H 0.4901(16) 0.1692(9) 0.4517(12) 0.036(5) Uiso 1 1 d . . . . .
H23 H 0.6222(16) 0.1917(10) 0.3779(14) 0.046(6) Uiso 1 1 d . . . . .
H24 H 0.7965(17) 0.2027(10) 0.4471(13) 0.046(6) Uiso 1 1 d . . . . .
H25 H 0.8332(17) 0.1900(10) 0.5879(13) 0.041(5) Uiso 1 1 d . . . . .
H26 H 0.7091(14) 0.1746(9) 0.6646(12) 0.029(4) Uiso 1 1 d . . . . .
H28 H 0.6324(17) 0.0480(11) 0.6369(14) 0.052(6) Uiso 1 1 d . . . . .
H29 H 0.709(2) -0.0259(14) 0.7406(17) 0.082(9) Uiso 1 1 d . . . . .
H32 H 0.4823(13) 0.1392(8) 0.8001(10) 0.021(4) Uiso 1 1 d . . . . .
H34 H 0.4434(17) 0.0132(10) 0.6097(13) 0.043(6) Uiso 1 1 d . . . . .
H35 H 0.3235(19) -0.0539(13) 0.5253(15) 0.065(7) Uiso 1 1 d . . . . .
H36 H 0.199(2) -0.0073(13) 0.4224(16) 0.071(8) Uiso 1 1 d . . . . .
H37 H 0.197(2) 0.1060(12) 0.4013(16) 0.067(7) Uiso 1 1 d . . . . .
H38 H 0.3101(15) 0.1732(10) 0.4922(11) 0.034(5) Uiso 1 1 d . . . . .
H40 H 0.2267(14) 0.0643(9) 0.6531(12) 0.032(5) Uiso 1 1 d . . . . .
H41 H 0.2712(19) -0.0308(13) 0.7331(15) 0.064(7) Uiso 1 1 d . . . . .
H42 H 0.316(2) -0.0169(14) 0.8845(17) 0.076(8) Uiso 1 1 d . . . . .
H45 H 0.2724(16) 0.1749(11) 0.8471(13) 0.044(6) Uiso 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 C6 1.391(2) . ?
C1 C2 1.396(2) . ?
C1 P1 1.8372(16) . ?
C2 C3 1.392(3) . ?
C2 H02 0.96(2) . ?
C3 C4 1.377(4) . ?
C3 H03 0.95(3) . ?
C4 C5 1.367(4) . ?
C4 H04 0.94(3) . ?
C5 C6 1.398(3) . ?
C5 H05 0.88(3) . ?
C6 H06 0.873(19) . ?
C7 C8 1.393(3) . ?
C7 C12 1.395(3) . ?
C7 P1 1.8346(16) . ?
C8 C9 1.393(3) . ?
C8 H08 0.95(2) . ?
C9 C10 1.365(4) . ?
C9 H9 0.94(3) . ?
C10 C11 1.378(4) . ?
C10 H10 0.87(3) . ?
C11 C12 1.392(3) . ?
C11 H11 0.92(3) . ?
C12 H12 0.94(2) . ?
C13 C14 1.390(2) . ?
C13 C18 1.392(2) . ?
C13 P1 1.8418(15) . ?
C14 C15 1.393(2) . ?
C14 H14 0.89(2) . ?
C15 C16 1.374(3) . ?
C15 H15 0.87(2) . ?
C16 C17 1.376(3) . ?
C16 H16 0.94(2) . ?
C17 C18 1.389(2) . ?
C17 H17 0.89(2) . ?
C18 H18 0.92(2) . ?
C21 C22 1.395(2) . ?
C21 C26 1.396(2) . ?
C21 P2 1.8438(15) . ?
C22 C23 1.394(2) . ?
C22 H22 0.94(2) . ?
C23 C24 1.380(3) . ?
C23 H23 0.93(2) . ?
C24 C25 1.377(3) . ?
C24 H24 0.93(2) . ?
C25 C26 1.389(2) . ?
C25 H25 0.86(2) . ?
C26 H26 0.916(18) . ?
C27 C32 1.384(2) . ?
C27 C28 1.402(2) . ?
C27 P2 1.8325(15) . ?
C28 C29 1.381(3) . ?
C28 H28 0.99(2) . ?
C29 C30 1.362(4) . ?
C29 H29 0.96(3) . ?
C30 C31 1.372(4) . ?
C30 H30 0.90(3) . ?
C31 C32 1.410(3) . ?
C31 H31 0.89(3) . ?
C32 H32 0.915(17) . ?
C33 C34 1.393(2) . ?
C33 C38 1.396(2) . ?
C33 P2 1.8413(15) . ?
C34 C35 1.389(3) . ?
C34 H34 0.91(2) . ?
C35 C36 1.366(3) . ?
C35 H35 0.94(3) . ?
C36 C37 1.375(3) . ?
C36 H36 0.91(3) . ?
C37 C38 1.389(3) . ?
C37 H37 0.91(3) . ?
C38 H38 0.925(19) . ?
C40 N1 1.344(2) . ?
C40 C41 1.383(3) . ?
C40 H40 0.916(19) . ?
C41 C42 1.369(3) . ?
C41 H41 0.93(3) . ?
C42 C43 1.376(3) . ?
C42 H42 0.94(3) . ?
C43 C45 1.387(3) . ?
C43 C44 1.514(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N1 1.349(2) . ?
C45 H45 0.92(2) . ?
N1 B8 1.572(2) . ?
B10 B1 1.766(2) . ?
B10 B4 1.768(2) . ?
B10 B5 1.832(3) . ?
B10 Rh9 2.2624(17) . ?
B10 H510 1.21(2) . ?
B10 H8 1.042(18) . ?
B4 B8 1.783(2) . ?
B4 B3 1.786(3) . ?
B4 B1 1.812(3) . ?
B4 Rh9 2.2543(17) . ?
B4 H4 1.092(19) . ?
B8 B3 1.777(2) . ?
B8 B7 1.796(3) . ?
B8 Rh9 2.3327(17) . ?
B8 H89 1.193(19) . ?
B1 B3 1.769(3) . ?
B1 B5 1.787(3) . ?
B1 B2 1.799(3) . ?
B1 H1 1.097(19) . ?
B3 B2 1.746(3) . ?
B3 B7 1.752(3) . ?
B3 H3 1.058(19) . ?
B5 S6 1.932(2) . ?
B5 B2 1.939(3) . ?
B5 H510 1.402(19) . ?
B5 H5 1.061(19) . ?
B2 B7 1.843(3) . ?
B2 S6 1.934(2) . ?
B2 H2 1.09(2) . ?
B7 S6 1.934(2) . ?
B7 H7 1.09(2) . ?
P1 Rh9 2.2595(5) . ?
P2 Rh9 2.3191(5) . ?
Rh9 H89 1.786(19) . ?

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
C6 C1 C2 118.72(16) . . ?
C6 C1 P1 124.75(14) . . ?
C2 C1 P1 116.37(12) . . ?
C3 C2 C1 120.76(19) . . ?
C3 C2 H02 120.6(12) . . ?
C1 C2 H02 118.6(12) . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H03 121.3(15) . . ?
C2 C3 H03 119.1(15) . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H04 122.7(17) . . ?
C3 C4 H04 116.7(17) . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H05 125.8(17) . . ?
C6 C5 H05 113.7(17) . . ?
C1 C6 C5 119.9(2) . . ?
C1 C6 H06 119.1(12) . . ?
C5 C6 H06 121.0(12) . . ?
C8 C7 C12 118.22(16) . . ?
C8 C7 P1 119.30(13) . . ?
C12 C7 P1 121.47(13) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H08 117.2(13) . . ?
C7 C8 H08 122.2(13) . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 121.6(16) . . ?
C8 C9 H9 117.9(16) . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 117.2(19) . . ?
C11 C10 H10 122.7(19) . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 124.8(16) . . ?
C12 C11 H11 114.9(16) . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 H12 120.0(14) . . ?
C7 C12 H12 119.5(14) . . ?
C14 C13 C18 118.55(15) . . ?
C14 C13 P1 123.40(13) . . ?
C18 C13 P1 117.88(12) . . ?
C13 C14 C15 120.19(17) . . ?
C13 C14 H14 118.9(13) . . ?
C15 C14 H14 120.9(13) . . ?
C16 C15 C14 120.63(17) . . ?
C16 C15 H15 121.4(15) . . ?
C14 C15 H15 118.0(15) . . ?
C15 C16 C17 119.69(17) . . ?
C15 C16 H16 118.0(13) . . ?
C17 C16 H16 122.3(13) . . ?
C16 C17 C18 120.21(18) . . ?
C16 C17 H17 119.6(14) . . ?
C18 C17 H17 120.2(14) . . ?
C17 C18 C13 120.68(16) . . ?
C17 C18 H18 119.0(13) . . ?
C13 C18 H18 120.3(12) . . ?
C22 C21 C26 118.33(14) . . ?
C22 C21 P2 121.22(12) . . ?
C26 C21 P2 120.41(12) . . ?
C23 C22 C21 120.70(17) . . ?
C23 C22 H22 119.4(12) . . ?
C21 C22 H22 119.9(12) . . ?
C24 C23 C22 120.12(17) . . ?
C24 C23 H23 120.3(13) . . ?
C22 C23 H23 119.6(13) . . ?
C25 C24 C23 119.77(16) . . ?
C25 C24 H24 119.7(13) . . ?
C23 C24 H24 120.5(13) . . ?
C24 C25 C26 120.61(18) . . ?
C24 C25 H25 120.4(14) . . ?
C26 C25 H25 118.9(14) . . ?
C25 C26 C21 120.46(16) . . ?
C25 C26 H26 118.3(11) . . ?
C21 C26 H26 121.3(11) . . ?
C32 C27 C28 118.71(16) . . ?
C32 C27 P2 119.88(14) . . ?
C28 C27 P2 121.35(13) . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28 118.3(13) . . ?
C27 C28 H28 120.2(13) . . ?
C30 C29 C28 119.1(2) . . ?
C30 C29 H29 121.0(17) . . ?
C28 C29 H29 119.9(17) . . ?
C29 C30 C31 121.3(2) . . ?
C29 C30 H30 122(2) . . ?
C31 C30 H30 117(2) . . ?
C30 C31 C32 120.1(2) . . ?
C30 C31 H31 130.4(17) . . ?
C32 C31 H31 109.5(18) . . ?
C27 C32 C31 119.3(2) . . ?
C27 C32 H32 117.5(11) . . ?
C31 C32 H32 123.2(11) . . ?
C34 C33 C38 118.42(15) . . ?
C34 C33 P2 123.85(13) . . ?
C38 C33 P2 117.67(12) . . ?
C35 C34 C33 120.42(19) . . ?
C35 C34 H34 120.6(13) . . ?
C33 C34 H34 118.9(13) . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 121.2(15) . . ?
C34 C35 H35 118.5(15) . . ?
C35 C36 C37 120.41(19) . . ?
C35 C36 H36 118.3(17) . . ?
C37 C36 H36 121.2(17) . . ?
C36 C37 C38 120.0(2) . . ?
C36 C37 H37 120.8(16) . . ?
C38 C37 H37 119.1(16) . . ?
C37 C38 C33 120.39(18) . . ?
C37 C38 H38 121.0(12) . . ?
C33 C38 H38 118.4(12) . . ?
N1 C40 C41 120.96(19) . . ?
N1 C40 H40 113.6(12) . . ?
C41 C40 H40 125.4(12) . . ?
C42 C41 C40 119.6(2) . . ?
C42 C41 H41 123.6(16) . . ?
C40 C41 H41 116.8(16) . . ?
C41 C42 C43 120.27(19) . . ?
C41 C42 H42 126.9(17) . . ?
C43 C42 H42 112.8(17) . . ?
C42 C43 C45 117.6(2) . . ?
C42 C43 C44 123.3(2) . . ?
C45 C43 C44 119.0(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C45 C43 122.49(19) . . ?
N1 C45 H45 115.6(13) . . ?
C43 C45 H45 121.9(13) . . ?
C40 N1 C45 119.03(15) . . ?
C40 N1 B8 120.32(14) . . ?
C45 N1 B8 120.58(14) . . ?
B1 B10 B4 61.69(10) . . ?
B1 B10 B5 59.52(11) . . ?
B4 B10 B5 106.37(12) . . ?
B1 B10 Rh9 121.86(11) . . ?
B4 B10 Rh9 66.72(8) . . ?
B5 B10 Rh9 115.78(10) . . ?
B1 B10 H510 107.4(9) . . ?
B4 B10 H510 123.3(10) . . ?
B5 B10 H510 49.9(9) . . ?
Rh9 B10 H510 79.8(9) . . ?
B1 B10 H8 112.1(10) . . ?
B4 B10 H8 127.0(10) . . ?
B5 B10 H8 113.7(10) . . ?
Rh9 B10 H8 119.5(10) . . ?
H510 B10 H8 109.1(13) . . ?
B10 B4 B8 111.48(12) . . ?
B10 B4 B3 108.54(13) . . ?
B8 B4 B3 59.72(10) . . ?
B10 B4 B1 59.11(10) . . ?
B8 B4 B1 106.77(12) . . ?
B3 B4 B1 58.89(10) . . ?
B10 B4 Rh9 67.20(8) . . ?
B8 B4 Rh9 69.47(8) . . ?
B3 B4 Rh9 123.05(11) . . ?
B1 B4 Rh9 120.05(11) . . ?
B10 B4 H4 120.3(10) . . ?
B8 B4 H4 124.8(11) . . ?
B3 B4 H4 115.4(10) . . ?
B1 B4 H4 115.0(10) . . ?
Rh9 B4 H4 113.7(10) . . ?
N1 B8 B3 113.78(12) . . ?
N1 B8 B4 119.79(13) . . ?
B3 B8 B4 60.22(10) . . ?
N1 B8 B7 115.06(12) . . ?
B3 B8 B7 58.70(10) . . ?
B4 B8 B7 109.14(12) . . ?
N1 B8 Rh9 114.28(10) . . ?
B3 B8 Rh9 119.36(10) . . ?
B4 B8 Rh9 64.82(7) . . ?
B7 B8 Rh9 124.17(10) . . ?
N1 B8 H89 110.1(9) . . ?
B3 B8 H89 133.9(9) . . ?
B4 B8 H89 108.3(9) . . ?
B7 B8 H89 90.4(9) . . ?
Rh9 B8 H89 48.7(9) . . ?
B10 B1 B3 109.42(12) . . ?
B10 B1 B5 62.08(11) . . ?
B3 B1 B5 107.17(13) . . ?
B10 B1 B2 117.94(14) . . ?
B3 B1 B2 58.60(11) . . ?
B5 B1 B2 65.48(12) . . ?
B10 B1 B4 59.21(10) . . ?
B3 B1 B4 59.84(10) . . ?
B5 B1 B4 106.43(12) . . ?
B2 B1 B4 110.11(13) . . ?
B10 B1 H1 117.6(10) . . ?
B3 B1 H1 124.6(10) . . ?
B5 B1 H1 119.5(10) . . ?
B2 B1 H1 115.7(10) . . ?
B4 B1 H1 124.7(10) . . ?
B2 B3 B7 63.61(12) . . ?
B2 B3 B1 61.56(11) . . ?
B7 B3 B1 110.74(14) . . ?
B2 B3 B8 113.69(14) . . ?
B7 B3 B8 61.20(10) . . ?
B1 B3 B8 108.92(12) . . ?
B2 B3 B4 113.82(13) . . ?
B7 B3 B4 111.07(12) . . ?
B1 B3 B4 61.27(10) . . ?
B8 B3 B4 60.05(10) . . ?
B2 B3 H3 118.0(10) . . ?
B7 B3 H3 117.7(11) . . ?
B1 B3 H3 123.6(11) . . ?
B8 B3 H3 118.5(11) . . ?
B4 B3 H3 119.9(10) . . ?
B1 B5 B10 58.39(10) . . ?
B1 B5 S6 110.88(12) . . ?
B10 B5 S6 123.16(11) . . ?
B1 B5 B2 57.56(11) . . ?
B10 B5 B2 108.15(13) . . ?
S6 B5 B2 59.94(9) . . ?
B1 B5 H510 98.1(8) . . ?
B10 B5 H510 41.4(8) . . ?
S6 B5 H510 100.8(8) . . ?
B2 B5 H510 130.6(8) . . ?
B1 B5 H5 121.4(10) . . ?
B10 B5 H5 120.2(10) . . ?
S6 B5 H5 112.0(10) . . ?
B2 B5 H5 118.6(10) . . ?
H510 B5 H5 110.8(13) . . ?
B3 B2 B1 59.84(11) . . ?
B3 B2 B7 58.34(11) . . ?
B1 B2 B7 105.36(13) . . ?
B3 B2 S6 110.65(12) . . ?
B1 B2 S6 110.28(12) . . ?
B7 B2 S6 61.54(9) . . ?
B3 B2 B5 101.74(12) . . ?
B1 B2 B5 56.97(10) . . ?
B7 B2 B5 101.00(12) . . ?
S6 B2 B5 59.84(9) . . ?
B3 B2 H2 125.1(10) . . ?
B1 B2 H2 120.3(11) . . ?
B7 B2 H2 127.6(11) . . ?
S6 B2 H2 117.4(10) . . ?
B5 B2 H2 124.2(11) . . ?
B3 B7 B8 60.10(10) . . ?
B3 B7 B2 58.05(11) . . ?
B8 B7 B2 108.25(13) . . ?
B3 B7 S6 110.40(12) . . ?
B8 B7 S6 115.07(11) . . ?
B2 B7 S6 61.53(9) . . ?
B3 B7 H7 125.3(11) . . ?
B8 B7 H7 123.9(11) . . ?
B2 B7 H7 119.8(11) . . ?
S6 B7 H7 112.5(11) . . ?
C7 P1 C1 106.32(8) . . ?
C7 P1 C13 106.11(7) . . ?
C1 P1 C13 96.84(7) . . ?
C7 P1 Rh9 109.61(5) . . ?
C1 P1 Rh9 119.05(5) . . ?
C13 P1 Rh9 117.46(5) . . ?
C27 P2 C33 102.34(7) . . ?
C27 P2 C21 100.77(7) . . ?
C33 P2 C21 100.57(7) . . ?
C27 P2 Rh9 118.26(5) . . ?
C33 P2 Rh9 108.66(5) . . ?
C21 P2 Rh9 123.15(5) . . ?
B5 S6 B2 60.22(8) . . ?
B5 S6 B7 98.08(8) . . ?
B2 S6 B7 56.93(8) . . ?
B4 Rh9 P1 111.02(5) . . ?
B4 Rh9 B10 46.08(6) . . ?
P1 Rh9 B10 83.47(5) . . ?
B4 Rh9 P2 144.92(5) . . ?
P1 Rh9 P2 98.97(2) . . ?
B10 Rh9 P2 160.93(5) . . ?
B4 Rh9 B8 45.71(6) . . ?
P1 Rh9 B8 156.60(4) . . ?
B10 Rh9 B8 79.36(6) . . ?
P2 Rh9 B8 102.46(4) . . ?
B4 Rh9 H89 73.2(6) . . ?
P1 Rh9 H89 168.1(6) . . ?
B10 Rh9 H89 92.5(6) . . ?
P2 Rh9 H89 81.2(6) . . ?
B8 Rh9 H89 30.1(6) . . ?

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_VPX31DS
_database_code_depnum_ccdc_archive 'CCDC 1456600'
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C42 H46 B8 N1 P2 Rh1 S1), C H2 Cl2'
_chemical_formula_sum            'C85 H94 B16 Cl2 N2 P4 Rh2 S2'
_chemical_formula_weight         1781.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   11.2617(12)
_cell_length_b                   13.1022(14)
_cell_length_c                   16.6998(18)
_cell_angle_alpha                79.2790(10)
_cell_angle_beta                 75.5540(10)
_cell_angle_gamma                65.0620(10)
_cell_volume                     2154.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9558
_cell_measurement_theta_min      2.178
_cell_measurement_theta_max      28.306

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             914
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   
;
  Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_absorpt_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 SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            50593
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.265
_diffrn_reflns_theta_max         28.672
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10360
_reflns_number_gt                9066
_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 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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ENCIFER
_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 metal center was located by the Patterson method and the
 remaining non-hydrogen atoms were located in the difference Fourier map.
 Anisotropic refinement of all non-hydrogen atoms was applied. 

 Hydrogen atoms bonded to carbon atoms were included in calculated 
 positions and refined according to a riding model. The coordinates 
 of hydrogen atoms bonded to boron atoms were obtained from the difference
 Fourier map and were refined freely.
 
 The disordered molecule of dichloromethane was included in the model
 defining two sets of coordinates for its atoms with complementary
 occupancy factors, refining the non-hydrogen atoms anisotropically
 and finally including the hydrogen atoms in calculated position
 and refining them with a riding model.
 
 Residual electron density peaks have no chemical sense. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+2.4203P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10360
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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_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
Cl1A Cl 0.0403(3) 0.9489(3) 0.9930(2) 0.0460(6) Uiso 0.25 1 d . . P A 1
Cl2A Cl 0.0340(4) 0.9858(3) 0.8159(2) 0.0530(7) Uiso 0.25 1 d . . P A 1
C01A C 0.0820(10) 0.8893(9) 0.8990(7) 0.033(2) Uiso 0.25 1 d . . P A 1
H01A H 0.1799 0.8469 0.8860 0.039 Uiso 0.25 1 calc R U P A 1
H01B H 0.0400 0.8345 0.9062 0.039 Uiso 0.25 1 calc R U P A 1
Cl1B Cl 0.0215(4) 0.9973(4) 0.9658(2) 0.0573(8) Uiso 0.25 1 d . . P B 2
Cl2B Cl -0.0294(5) 1.0184(4) 0.8014(3) 0.0705(10) Uiso 0.25 1 d . . P B 2
C01B C 0.0651(15) 0.9314(13) 0.8670(9) 0.057(3) Uiso 0.25 1 d . . P B 2
H01C H 0.1602 0.9139 0.8420 0.068 Uiso 0.25 1 calc R U P B 2
H01D H 0.0515 0.8598 0.8786 0.068 Uiso 0.25 1 calc R U P B 2
Rh9 Rh 0.77638(2) 0.56039(2) 0.74477(2) 0.01437(5) Uani 1 1 d . . . . .
S6 S 1.05734(5) 0.37559(4) 0.58371(3) 0.02245(11) Uani 1 1 d . . . . .
P1 P 0.75608(5) 0.73194(4) 0.76787(3) 0.01628(10) Uani 1 1 d . . . . .
P2 P 0.57483(5) 0.60997(4) 0.70526(3) 0.01527(10) Uani 1 1 d . . . . .
B1 B 1.1095(2) 0.3750(2) 0.75557(15) 0.0228(5) Uani 1 1 d . . . . .
B5 B 1.1089(2) 0.4470(2) 0.65281(15) 0.0224(5) Uani 1 1 d . . . . .
B2 B 1.1444(2) 0.2869(2) 0.67471(15) 0.0243(5) Uani 1 1 d . . . . .
B7 B 0.9830(2) 0.2867(2) 0.67044(14) 0.0218(5) Uani 1 1 d . . . . .
B10 B 0.9944(2) 0.5173(2) 0.74433(14) 0.0194(4) Uani 1 1 d . . . . .
C101 C 0.8606(2) 0.78650(16) 0.68453(12) 0.0193(4) Uani 1 1 d . . . . .
C102 C 0.8410(2) 0.79476(19) 0.60388(13) 0.0255(4) Uani 1 1 d . . . . .
H102 H 0.7752 0.7730 0.5949 0.031 Uiso 1 1 calc R U . . .
C103 C 0.9162(2) 0.83427(19) 0.53668(14) 0.0295(5) Uani 1 1 d . . . . .
H103 H 0.9003 0.8413 0.4823 0.035 Uiso 1 1 calc R U . . .
C104 C 1.0145(2) 0.86345(19) 0.54899(15) 0.0322(5) Uani 1 1 d . . . . .
H104 H 1.0667 0.8899 0.5030 0.039 Uiso 1 1 calc R U . . .
C105 C 1.0364(2) 0.8541(2) 0.62815(17) 0.0360(6) Uani 1 1 d . . . . .
H105 H 1.1045 0.8734 0.6365 0.043 Uiso 1 1 calc R U . . .
C106 C 0.9593(2) 0.81633(19) 0.69593(15) 0.0276(5) Uani 1 1 d . . . . .
H106 H 0.9745 0.8110 0.7503 0.033 Uiso 1 1 calc R U . . .
C107 C 0.5941(2) 0.85337(17) 0.77725(12) 0.0198(4) Uani 1 1 d . . . . .
C112 C 0.4924(2) 0.8436(2) 0.84124(13) 0.0270(5) Uani 1 1 d . . . . .
H112 H 0.5061 0.7740 0.8747 0.032 Uiso 1 1 calc R U . . .
C111 C 0.3707(2) 0.9350(2) 0.85654(15) 0.0369(6) Uani 1 1 d . . . . .
H111 H 0.3022 0.9280 0.9009 0.044 Uiso 1 1 calc R U . . .
C110 C 0.3490(2) 1.0363(2) 0.80732(15) 0.0352(6) Uani 1 1 d . . . . .
H110 H 0.2655 1.0985 0.8174 0.042 Uiso 1 1 calc R U . . .
C109 C 0.4491(2) 1.04659(19) 0.74368(15) 0.0297(5) Uani 1 1 d . . . . .
H109 H 0.4343 1.1161 0.7099 0.036 Uiso 1 1 calc R U . . .
C108 C 0.5717(2) 0.95600(18) 0.72838(14) 0.0246(4) Uani 1 1 d . . . . .
H108 H 0.6403 0.9641 0.6845 0.029 Uiso 1 1 calc R U . . .
C113 C 0.7983(2) 0.74544(17) 0.86432(12) 0.0199(4) Uani 1 1 d . . . . .
C114 C 0.7832(2) 0.85063(19) 0.88253(14) 0.0292(5) Uani 1 1 d . . . . .
H114 H 0.7513 0.9155 0.8449 0.035 Uiso 1 1 calc R U . . .
C115 C 0.8143(3) 0.8611(2) 0.95510(16) 0.0354(6) Uani 1 1 d . . . . .
H115 H 0.8049 0.9328 0.9665 0.043 Uiso 1 1 calc R U . . .
C116 C 0.8591(2) 0.7670(2) 1.01122(14) 0.0305(5) Uani 1 1 d . . . . .
H116 H 0.8818 0.7741 1.0604 0.037 Uiso 1 1 calc R U . . .
C117 C 0.8704(2) 0.66366(19) 0.99521(13) 0.0255(4) Uani 1 1 d . . . . .
H117 H 0.8985 0.5997 1.0342 0.031 Uiso 1 1 calc R U . . .
C118 C 0.8406(2) 0.65259(18) 0.92169(12) 0.0214(4) Uani 1 1 d . . . . .
H118 H 0.8493 0.5808 0.9108 0.026 Uiso 1 1 calc R U . . .
C201 C 0.49986(19) 0.74206(16) 0.64053(12) 0.0175(4) Uani 1 1 d . . . . .
C202 C 0.5606(2) 0.75105(17) 0.55683(12) 0.0208(4) Uani 1 1 d . . . . .
H202 H 0.6397 0.6906 0.5352 0.025 Uiso 1 1 calc R U . . .
C203 C 0.5057(2) 0.84796(19) 0.50517(14) 0.0261(4) Uani 1 1 d . . . . .
H203 H 0.5475 0.8532 0.4485 0.031 Uiso 1 1 calc R U . . .
C204 C 0.3906(2) 0.93673(18) 0.53575(14) 0.0266(5) Uani 1 1 d . . . . .
H204 H 0.3519 1.0017 0.4998 0.032 Uiso 1 1 calc R U . . .
C205 C 0.3321(2) 0.93066(18) 0.61865(14) 0.0248(4) Uani 1 1 d . . . . .
H205 H 0.2547 0.9926 0.6401 0.030 Uiso 1 1 calc R U . . .
C206 C 0.3863(2) 0.83385(17) 0.67097(13) 0.0211(4) Uani 1 1 d . . . . .
H206 H 0.3455 0.8304 0.7280 0.025 Uiso 1 1 calc R U . . .
C207 C 0.58758(19) 0.50697(16) 0.63825(12) 0.0173(4) Uani 1 1 d . . . . .
C208 C 0.4922(2) 0.46171(18) 0.64666(13) 0.0227(4) Uani 1 1 d . . . . .
H208 H 0.4131 0.4862 0.6877 0.027 Uiso 1 1 calc R U . . .
C209 C 0.5125(2) 0.38094(19) 0.59536(14) 0.0265(5) Uani 1 1 d . . . . .
H209 H 0.4471 0.3506 0.6017 0.032 Uiso 1 1 calc R U . . .
C210 C 0.6272(2) 0.34454(18) 0.53516(14) 0.0255(4) Uani 1 1 d . . . . .
H210 H 0.6409 0.2890 0.5006 0.031 Uiso 1 1 calc R U . . .
C211 C 0.7219(2) 0.38941(17) 0.52557(13) 0.0226(4) Uani 1 1 d . . . . .
H211 H 0.8003 0.3652 0.4840 0.027 Uiso 1 1 calc R U . . .
C212 C 0.7025(2) 0.46979(16) 0.57657(12) 0.0187(4) Uani 1 1 d . . . . .
H212 H 0.7681 0.5000 0.5695 0.022 Uiso 1 1 calc R U . . .
C213 C 0.43676(19) 0.60703(16) 0.79003(12) 0.0175(4) Uani 1 1 d . . . . .
C218 C 0.4688(2) 0.55919(18) 0.86767(12) 0.0221(4) Uani 1 1 d . . . . .
H218 H 0.5579 0.5353 0.8752 0.027 Uiso 1 1 calc R U . . .
C217 C 0.3722(2) 0.5460(2) 0.93428(13) 0.0284(5) Uani 1 1 d . . . . .
H217 H 0.3959 0.5118 0.9865 0.034 Uiso 1 1 calc R U . . .
C216 C 0.2415(2) 0.5826(2) 0.92452(13) 0.0262(5) Uani 1 1 d . . . . .
H216 H 0.1751 0.5749 0.9703 0.031 Uiso 1 1 calc R U . . .
C215 C 0.2077(2) 0.63058(19) 0.84789(13) 0.0243(4) Uani 1 1 d . . . . .
H215 H 0.1181 0.6556 0.8412 0.029 Uiso 1 1 calc R U . . .
C214 C 0.3043(2) 0.64226(17) 0.78087(12) 0.0205(4) Uani 1 1 d . . . . .
H214 H 0.2804 0.6744 0.7284 0.025 Uiso 1 1 calc R U . . .
B4 B 0.9357(2) 0.41742(19) 0.80681(13) 0.0178(4) Uani 1 1 d . . . . .
B3 B 1.0270(2) 0.2842(2) 0.76475(14) 0.0210(4) Uani 1 1 d . . . . .
N1 N 0.76352(17) 0.30581(14) 0.80060(10) 0.0189(3) Uani 1 1 d . . . . .
B8 B 0.8598(2) 0.36422(18) 0.75245(13) 0.0174(4) Uani 1 1 d . . . . .
C1 C 0.7026(2) 0.26863(18) 0.75962(13) 0.0251(4) Uani 1 1 d . . . . .
H1 H 0.7195 0.2778 0.7006 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7396(2) 0.29122(19) 0.88424(13) 0.0249(4) Uani 1 1 d . . . . .
H5 H 0.7824 0.3167 0.9138 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6549(2) 0.2403(2) 0.92800(14) 0.0290(5) Uani 1 1 d . . . . .
H4 H 0.6405 0.2311 0.9869 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6166(2) 0.2177(2) 0.80068(14) 0.0291(5) Uani 1 1 d . . . . .
H2 H 0.5749 0.1929 0.7699 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5904(2) 0.20244(19) 0.88711(14) 0.0270(5) Uani 1 1 d . . . . .
C6 C 0.4961(3) 0.1483(2) 0.93356(16) 0.0363(6) Uani 1 1 d . . . . .
H06A H 0.5342 0.0954 0.9792 0.054 Uiso 1 1 calc R U . . .
H06B H 0.4819 0.1074 0.8957 0.054 Uiso 1 1 calc R U . . .
H6C H 0.4106 0.2068 0.9561 0.054 Uiso 1 1 calc R U . . .
H4B H 0.917(2) 0.4136(19) 0.8750(14) 0.021(6) Uiso 1 1 d . . . . .
H10B H 1.021(2) 0.575(2) 0.7633(14) 0.022(6) Uiso 1 1 d . . . . .
H7B H 0.979(2) 0.215(2) 0.6500(14) 0.022(6) Uiso 1 1 d . . . . .
H1B H 1.189(2) 0.358(2) 0.7857(15) 0.023(6) Uiso 1 1 d . . . . .
H2B H 1.242(2) 0.221(2) 0.6579(15) 0.027(6) Uiso 1 1 d . . . . .
H3B H 1.042(2) 0.208(2) 0.8069(15) 0.023(6) Uiso 1 1 d . . . . .
H5B H 1.185(2) 0.474(2) 0.6190(15) 0.027(6) Uiso 1 1 d . . . . .
H89 H 0.809(2) 0.439(2) 0.7010(15) 0.028(6) Uiso 1 1 d . . . . .
H510 H 0.987(3) 0.540(2) 0.6743(17) 0.041(8) Uiso 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
Cl1A Cl1A 1.286(7) 2_577 ?
Cl1A C01A 1.753(11) . ?
Cl2A C01A 1.721(11) . ?
C01A H01A 0.9900 . ?
C01A H01B 0.9900 . ?
Cl1B Cl1B 1.128(7) 2_577 ?
Cl1B C01B 1.865(15) . ?
Cl2B C01B 1.650(16) . ?
C01B H01C 0.9900 . ?
C01B H01D 0.9900 . ?
Rh9 P1 2.2580(6) . ?
Rh9 B10 2.274(2) . ?
Rh9 B4 2.274(2) . ?
Rh9 P2 2.3137(5) . ?
Rh9 B8 2.325(2) . ?
Rh9 H89 1.73(2) . ?
S6 B5 1.933(3) . ?
S6 B7 1.935(2) . ?
S6 B2 1.935(2) . ?
P1 C101 1.832(2) . ?
P1 C107 1.840(2) . ?
P1 C113 1.847(2) . ?
P2 C213 1.832(2) . ?
P2 C201 1.845(2) . ?
P2 C207 1.847(2) . ?
B1 B3 1.759(4) . ?
B1 B10 1.773(3) . ?
B1 B5 1.798(3) . ?
B1 B2 1.800(4) . ?
B1 B4 1.816(3) . ?
B1 H1B 1.05(2) . ?
B5 B10 1.840(3) . ?
B5 B2 1.942(4) . ?
B5 H5B 1.06(2) . ?
B5 H510 1.41(3) . ?
B2 B3 1.743(3) . ?
B2 B7 1.837(4) . ?
B2 H2B 1.08(2) . ?
B7 B3 1.756(3) . ?
B7 B8 1.793(3) . ?
B7 H7B 1.08(2) . ?
B10 B4 1.765(3) . ?
B10 H10B 1.04(2) . ?
B10 H510 1.17(3) . ?
C101 C106 1.387(3) . ?
C101 C102 1.396(3) . ?
C102 C103 1.387(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.383(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.379(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.394(3) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C112 1.391(3) . ?
C107 C108 1.395(3) . ?
C112 C111 1.390(3) . ?
C112 H112 0.9500 . ?
C111 C110 1.385(4) . ?
C111 H111 0.9500 . ?
C110 C109 1.376(4) . ?
C110 H110 0.9500 . ?
C109 C108 1.391(3) . ?
C109 H109 0.9500 . ?
C108 H108 0.9500 . ?
C113 C118 1.389(3) . ?
C113 C114 1.398(3) . ?
C114 C115 1.387(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.391(3) . ?
C115 H115 0.9500 . ?
C116 C117 1.376(3) . ?
C116 H116 0.9500 . ?
C117 C118 1.398(3) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C201 C206 1.395(3) . ?
C201 C202 1.402(3) . ?
C202 C203 1.391(3) . ?
C202 H202 0.9500 . ?
C203 C204 1.383(3) . ?
C203 H203 0.9500 . ?
C204 C205 1.380(3) . ?
C204 H204 0.9500 . ?
C205 C206 1.395(3) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C207 C208 1.398(3) . ?
C207 C212 1.401(3) . ?
C208 C209 1.394(3) . ?
C208 H208 0.9500 . ?
C209 C210 1.385(3) . ?
C209 H209 0.9500 . ?
C210 C211 1.384(3) . ?
C210 H210 0.9500 . ?
C211 C212 1.389(3) . ?
C211 H211 0.9500 . ?
C212 H212 0.9500 . ?
C213 C218 1.395(3) . ?
C213 C214 1.403(3) . ?
C218 C217 1.391(3) . ?
C218 H218 0.9500 . ?
C217 C216 1.385(3) . ?
C217 H217 0.9500 . ?
C216 C215 1.385(3) . ?
C216 H216 0.9500 . ?
C215 C214 1.388(3) . ?
C215 H215 0.9500 . ?
C214 H214 0.9500 . ?
B4 B8 1.778(3) . ?
B4 B3 1.783(3) . ?
B4 H4B 1.10(2) . ?
B3 B8 1.770(3) . ?
B3 H3B 1.08(2) . ?
N1 C1 1.348(3) . ?
N1 C5 1.348(3) . ?
N1 B8 1.564(3) . ?
B8 H89 1.22(2) . ?
C1 C2 1.377(3) . ?
C1 H1 0.9500 . ?
C5 C4 1.377(3) . ?
C5 H5 0.9500 . ?
C4 C3 1.385(3) . ?
C4 H4 0.9500 . ?
C2 C3 1.393(3) . ?
C2 H2 0.9500 . ?
C3 C6 1.501(3) . ?
C6 H06A 0.9800 . ?
C6 H06B 0.9800 . ?
C6 H6C 0.9800 . ?

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
Cl1A Cl1A C01A 125.7(5) 2_577 . ?
Cl2A C01A Cl1A 114.4(6) . . ?
Cl2A C01A H01A 108.6 . . ?
Cl1A C01A H01A 108.6 . . ?
Cl2A C01A H01B 108.6 . . ?
Cl1A C01A H01B 108.6 . . ?
H01A C01A H01B 107.6 . . ?
Cl1B Cl1B C01B 152.2(7) 2_577 . ?
Cl2B C01B Cl1B 110.0(8) . . ?
Cl2B C01B H01C 109.7 . . ?
Cl1B C01B H01C 109.7 . . ?
Cl2B C01B H01D 109.7 . . ?
Cl1B C01B H01D 109.7 . . ?
H01C C01B H01D 108.2 . . ?
P1 Rh9 B10 81.71(6) . . ?
P1 Rh9 B4 112.05(6) . . ?
B10 Rh9 B4 45.67(8) . . ?
P1 Rh9 P2 99.912(18) . . ?
B10 Rh9 P2 163.85(6) . . ?
B4 Rh9 P2 143.22(6) . . ?
P1 Rh9 B8 157.53(6) . . ?
B10 Rh9 B8 79.74(8) . . ?
B4 Rh9 B8 45.48(8) . . ?
P2 Rh9 B8 101.44(6) . . ?
P1 Rh9 H89 165.0(8) . . ?
B10 Rh9 H89 94.3(8) . . ?
B4 Rh9 H89 73.7(8) . . ?
P2 Rh9 H89 80.0(8) . . ?
B8 Rh9 H89 30.8(8) . . ?
B5 S6 B7 98.43(10) . . ?
B5 S6 B2 60.27(11) . . ?
B7 S6 B2 56.68(11) . . ?
C101 P1 C107 101.98(9) . . ?
C101 P1 C113 104.52(9) . . ?
C107 P1 C113 96.46(9) . . ?
C101 P1 Rh9 111.41(7) . . ?
C107 P1 Rh9 121.44(7) . . ?
C113 P1 Rh9 118.41(7) . . ?
C213 P2 C201 104.05(9) . . ?
C213 P2 C207 102.56(9) . . ?
C201 P2 C207 99.35(9) . . ?
C213 P2 Rh9 115.31(6) . . ?
C201 P2 Rh9 122.19(6) . . ?
C207 P2 Rh9 110.65(6) . . ?
B3 B1 B10 109.34(16) . . ?
B3 B1 B5 107.30(17) . . ?
B10 B1 B5 62.02(13) . . ?
B3 B1 B2 58.63(14) . . ?
B10 B1 B2 117.56(17) . . ?
B5 B1 B2 65.33(14) . . ?
B3 B1 B4 59.81(13) . . ?
B10 B1 B4 58.90(13) . . ?
B5 B1 B4 106.02(15) . . ?
B2 B1 B4 109.69(17) . . ?
B3 B1 H1B 124.2(13) . . ?
B10 B1 H1B 117.7(13) . . ?
B5 B1 H1B 120.1(13) . . ?
B2 B1 H1B 116.4(13) . . ?
B4 B1 H1B 124.5(13) . . ?
B1 B5 B10 58.33(13) . . ?
B1 B5 S6 110.55(15) . . ?
B10 B5 S6 122.42(15) . . ?
B1 B5 B2 57.39(13) . . ?
B10 B5 B2 107.78(15) . . ?
S6 B5 B2 59.93(11) . . ?
B1 B5 H5B 123.7(13) . . ?
B10 B5 H5B 120.6(13) . . ?
S6 B5 H5B 111.4(13) . . ?
B2 B5 H5B 120.2(13) . . ?
B1 B5 H510 95.7(11) . . ?
B10 B5 H510 39.4(11) . . ?
S6 B5 H510 100.4(11) . . ?
B2 B5 H510 128.1(12) . . ?
H5B B5 H510 111.6(18) . . ?
B3 B2 B1 59.50(14) . . ?
B3 B2 B7 58.66(13) . . ?
B1 B2 B7 105.63(16) . . ?
B3 B2 S6 110.75(15) . . ?
B1 B2 S6 110.35(14) . . ?
B7 B2 S6 61.66(11) . . ?
B3 B2 B5 101.92(16) . . ?
B1 B2 B5 57.28(13) . . ?
B7 B2 B5 101.57(15) . . ?
S6 B2 B5 59.80(10) . . ?
B3 B2 H2B 126.3(13) . . ?
B1 B2 H2B 121.3(13) . . ?
B7 B2 H2B 126.9(13) . . ?
S6 B2 H2B 116.1(13) . . ?
B5 B2 H2B 123.3(13) . . ?
B3 B7 B8 59.82(13) . . ?
B3 B7 B2 57.98(13) . . ?
B8 B7 B2 108.27(16) . . ?
B3 B7 S6 110.18(15) . . ?
B8 B7 S6 115.13(14) . . ?
B2 B7 S6 61.66(11) . . ?
B3 B7 H7B 124.0(12) . . ?
B8 B7 H7B 122.1(13) . . ?
B2 B7 H7B 120.3(13) . . ?
S6 B7 H7B 114.6(12) . . ?
B4 B10 B1 61.76(13) . . ?
B4 B10 B5 106.39(16) . . ?
B1 B10 B5 59.65(13) . . ?
B4 B10 Rh9 67.17(10) . . ?
B1 B10 Rh9 121.24(14) . . ?
B5 B10 Rh9 113.37(13) . . ?
B4 B10 H10B 128.1(13) . . ?
B1 B10 H10B 114.1(13) . . ?
B5 B10 H10B 114.1(13) . . ?
Rh9 B10 H10B 119.5(13) . . ?
B4 B10 H510 121.5(14) . . ?
B1 B10 H510 107.4(14) . . ?
B5 B10 H510 50.2(14) . . ?
Rh9 B10 H510 76.3(14) . . ?
H10B B10 H510 109.3(19) . . ?
C106 C101 C102 118.49(19) . . ?
C106 C101 P1 124.69(16) . . ?
C102 C101 P1 116.79(16) . . ?
C103 C102 C101 120.9(2) . . ?
C103 C102 H102 119.5 . . ?
C101 C102 H102 119.5 . . ?
C104 C103 C102 119.9(2) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 119.8(2) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C104 C105 C106 120.4(2) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
C101 C106 C105 120.5(2) . . ?
C101 C106 H106 119.8 . . ?
C105 C106 H106 119.8 . . ?
C112 C107 C108 118.93(19) . . ?
C112 C107 P1 117.07(16) . . ?
C108 C107 P1 123.81(16) . . ?
C111 C112 C107 120.4(2) . . ?
C111 C112 H112 119.8 . . ?
C107 C112 H112 119.8 . . ?
C110 C111 C112 120.3(2) . . ?
C110 C111 H111 119.9 . . ?
C112 C111 H111 119.9 . . ?
C109 C110 C111 119.7(2) . . ?
C109 C110 H110 120.1 . . ?
C111 C110 H110 120.1 . . ?
C110 C109 C108 120.5(2) . . ?
C110 C109 H109 119.7 . . ?
C108 C109 H109 119.7 . . ?
C109 C108 C107 120.2(2) . . ?
C109 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C118 C113 C114 118.63(19) . . ?
C118 C113 P1 120.91(16) . . ?
C114 C113 P1 120.42(16) . . ?
C115 C114 C113 120.6(2) . . ?
C115 C114 H114 119.7 . . ?
C113 C114 H114 119.7 . . ?
C114 C115 C116 120.2(2) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C117 C116 C115 119.8(2) . . ?
C117 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
C116 C117 C118 120.1(2) . . ?
C116 C117 H117 119.9 . . ?
C118 C117 H117 119.9 . . ?
C113 C118 C117 120.7(2) . . ?
C113 C118 H118 119.7 . . ?
C117 C118 H118 119.7 . . ?
C206 C201 C202 118.37(18) . . ?
C206 C201 P2 123.21(15) . . ?
C202 C201 P2 118.42(15) . . ?
C203 C202 C201 120.4(2) . . ?
C203 C202 H202 119.8 . . ?
C201 C202 H202 119.8 . . ?
C204 C203 C202 120.4(2) . . ?
C204 C203 H203 119.8 . . ?
C202 C203 H203 119.8 . . ?
C205 C204 C203 119.8(2) . . ?
C205 C204 H204 120.1 . . ?
C203 C204 H204 120.1 . . ?
C204 C205 C206 120.2(2) . . ?
C204 C205 H205 119.9 . . ?
C206 C205 H205 119.9 . . ?
C201 C206 C205 120.7(2) . . ?
C201 C206 H206 119.6 . . ?
C205 C206 H206 119.6 . . ?
C208 C207 C212 118.20(18) . . ?
C208 C207 P2 124.34(15) . . ?
C212 C207 P2 117.43(15) . . ?
C209 C208 C207 120.5(2) . . ?
C209 C208 H208 119.7 . . ?
C207 C208 H208 119.7 . . ?
C210 C209 C208 120.5(2) . . ?
C210 C209 H209 119.8 . . ?
C208 C209 H209 119.8 . . ?
C211 C210 C209 119.7(2) . . ?
C211 C210 H210 120.2 . . ?
C209 C210 H210 120.2 . . ?
C210 C211 C212 120.2(2) . . ?
C210 C211 H211 119.9 . . ?
C212 C211 H211 119.9 . . ?
C211 C212 C207 120.99(19) . . ?
C211 C212 H212 119.5 . . ?
C207 C212 H212 119.5 . . ?
C218 C213 C214 118.35(18) . . ?
C218 C213 P2 116.83(15) . . ?
C214 C213 P2 124.67(15) . . ?
C217 C218 C213 120.87(19) . . ?
C217 C218 H218 119.6 . . ?
C213 C218 H218 119.6 . . ?
C216 C217 C218 120.06(19) . . ?
C216 C217 H217 120.0 . . ?
C218 C217 H217 120.0 . . ?
C217 C216 C215 119.86(19) . . ?
C217 C216 H216 120.1 . . ?
C215 C216 H216 120.1 . . ?
C216 C215 C214 120.30(19) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
C215 C214 C213 120.55(19) . . ?
C215 C214 H214 119.7 . . ?
C213 C214 H214 119.7 . . ?
B10 B4 B8 112.64(15) . . ?
B10 B4 B3 108.63(16) . . ?
B8 B4 B3 59.60(13) . . ?
B10 B4 B1 59.35(13) . . ?
B8 B4 B1 106.89(15) . . ?
B3 B4 B1 58.51(13) . . ?
B10 B4 Rh9 67.16(10) . . ?
B8 B4 Rh9 68.78(10) . . ?
B3 B4 Rh9 121.42(13) . . ?
B1 B4 Rh9 119.19(13) . . ?
B10 B4 H4B 120.7(12) . . ?
B8 B4 H4B 123.3(12) . . ?
B3 B4 H4B 115.0(12) . . ?
B1 B4 H4B 115.4(12) . . ?
Rh9 B4 H4B 115.4(12) . . ?
B2 B3 B7 63.35(14) . . ?
B2 B3 B1 61.87(14) . . ?
B7 B3 B1 111.09(17) . . ?
B2 B3 B8 113.75(16) . . ?
B7 B3 B8 61.12(13) . . ?
B1 B3 B8 109.82(16) . . ?
B2 B3 B4 113.98(17) . . ?
B7 B3 B4 110.75(16) . . ?
B1 B3 B4 61.69(13) . . ?
B8 B3 B4 60.07(12) . . ?
B2 B3 H3B 121.0(13) . . ?
B7 B3 H3B 117.3(13) . . ?
B1 B3 H3B 125.3(13) . . ?
B8 B3 H3B 114.8(13) . . ?
B4 B3 H3B 118.2(13) . . ?
C1 N1 C5 118.38(18) . . ?
C1 N1 B8 120.92(17) . . ?
C5 N1 B8 120.70(17) . . ?
N1 B8 B3 112.66(16) . . ?
N1 B8 B4 120.79(16) . . ?
B3 B8 B4 60.33(13) . . ?
N1 B8 B7 113.53(16) . . ?
B3 B8 B7 59.05(13) . . ?
B4 B8 B7 109.27(16) . . ?
N1 B8 Rh9 117.42(13) . . ?
B3 B8 Rh9 119.40(14) . . ?
B4 B8 Rh9 65.75(10) . . ?
B7 B8 Rh9 121.66(13) . . ?
N1 B8 H89 111.6(12) . . ?
B3 B8 H89 133.2(12) . . ?
B4 B8 H89 107.5(12) . . ?
B7 B8 H89 89.6(12) . . ?
Rh9 B8 H89 46.5(12) . . ?
N1 C1 C2 122.0(2) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
N1 C5 C4 121.7(2) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C1 C2 C3 120.4(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 116.7(2) . . ?
C4 C3 C6 121.7(2) . . ?
C2 C3 C6 121.6(2) . . ?
C3 C6 H06A 109.5 . . ?
C3 C6 H06B 109.5 . . ?
H06A C6 H06B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H06A C6 H6C 109.5 . . ?
H06B C6 H6C 109.5 . . ?

_refine_diff_density_max         0.909
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.073

