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

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

data_VP0215
_database_code_depnum_ccdc_archive 'CCDC 1415613'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H54 B2 P2 Rh2'
_chemical_formula_sum            'C30 H54 B2 P2 Rh2'
_chemical_formula_weight         704.11

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'
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                   8.3211(8)
_cell_length_b                   19.9816(19)
_cell_length_c                   9.8002(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.3513(14)
_cell_angle_gamma                90
_cell_volume                     1527.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6948
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      28.2

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.203
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed X-Ray tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16042
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3786
_reflns_number_gt                2845
_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       'SMART APEX II  (Bruker, 2007)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT+ (Bruker, 2007)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2007)'
_computing_publication_material  SHELXTL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+0.3927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3786
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Rh1 Rh 0.60114(3) 0.09173(2) 0.37653(3) 0.01630(9) Uani 1 1 d . . . . .
B1 B 0.4243(5) -0.01281(18) 0.3053(4) 0.0165(7) Uani 1 1 d . . . . .
C1 C 0.5310(4) -0.00326(16) 0.2105(3) 0.0204(7) Uani 1 1 d . . . . .
H1 H 0.6216 -0.0367 0.2135 0.024 Uiso 1 1 calc R U . . .
C2 C 0.5262(5) 0.05890(18) 0.1412(4) 0.0262(8) Uani 1 1 d . . . . .
H2 H 0.6092 0.0668 0.0897 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4174(5) 0.11224(19) 0.1491(4) 0.0299(9) Uani 1 1 d . . . . .
H3 H 0.4245 0.1559 0.1015 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3225(5) 0.10837(16) 0.2417(4) 0.0245(8) Uani 1 1 d . . . . .
H4 H 0.2618 0.1490 0.2588 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3368(4) 0.05104(16) 0.3294(3) 0.0188(7) Uani 1 1 d . . . . .
H5 H 0.2856 0.0519 0.4078 0.023 Uiso 1 1 calc R U . . .
C6 C 0.8504(5) 0.1194(2) 0.3785(5) 0.0316(9) Uani 1 1 d . . . . .
H6A H 0.932(4) 0.1089(16) 0.451(4) 0.008(9) Uiso 1 1 d . . . . .
H6B H 0.857(5) 0.101(2) 0.303(5) 0.038(12) Uiso 1 1 d . . . . .
C7 C 0.7538(5) 0.17607(19) 0.3673(5) 0.0317(9) Uani 1 1 d . . . . .
H7A H 0.769(4) 0.2044(18) 0.449(4) 0.027(10) Uiso 1 1 d . . . . .
H7B H 0.700(5) 0.1993(19) 0.275(4) 0.031(11) Uiso 1 1 d . . . . .
P1 P 0.64562(10) 0.09577(4) 0.62385(8) 0.01322(16) Uani 1 1 d . . . . .
C8 C 0.8782(4) 0.09796(17) 0.7592(4) 0.0227(7) Uani 1 1 d . . . . .
C9 C 0.9650(4) 0.16536(18) 0.7541(4) 0.0289(8) Uani 1 1 d . . . . .
H9A H 0.9026 0.2014 0.7819 0.043 Uiso 1 1 calc R U . . .
H9B H 0.9641 0.1734 0.6551 0.043 Uiso 1 1 calc R U . . .
H9C H 1.0837 0.1643 0.8218 0.043 Uiso 1 1 calc R U . . .
C10 C 0.9791(4) 0.04106(18) 0.7195(4) 0.0297(8) Uani 1 1 d . . . . .
H10A H 1.1019 0.0514 0.7582 0.044 Uiso 1 1 calc R U . . .
H10B H 0.9416 0.0366 0.6135 0.044 Uiso 1 1 calc R U . . .
H10C H 0.9580 -0.0010 0.7618 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8932(5) 0.08483(19) 0.9173(4) 0.0307(9) Uani 1 1 d . . . . .
H11A H 1.0135 0.0767 0.9765 0.046 Uiso 1 1 calc R U . . .
H11B H 0.8246 0.0455 0.9213 0.046 Uiso 1 1 calc R U . . .
H11C H 0.8512 0.1239 0.9553 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5224(4) 0.16900(15) 0.6674(3) 0.0179(7) Uani 1 1 d . . . . .
C13 C 0.5633(5) 0.18104(18) 0.8306(4) 0.0259(8) Uani 1 1 d . . . . .
H13A H 0.6794 0.1994 0.8734 0.039 Uiso 1 1 calc R U . . .
H13B H 0.5561 0.1386 0.8783 0.039 Uiso 1 1 calc R U . . .
H13C H 0.4807 0.2129 0.8443 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3305(4) 0.15456(17) 0.5981(4) 0.0223(7) Uani 1 1 d . . . . .
H14A H 0.2655 0.1898 0.6254 0.033 Uiso 1 1 calc R U . . .
H14B H 0.3047 0.1112 0.6326 0.033 Uiso 1 1 calc R U . . .
H14C H 0.2983 0.1534 0.4920 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5543(5) 0.23421(16) 0.5989(4) 0.0270(8) Uani 1 1 d . . . . .
H15A H 0.4855 0.2701 0.6190 0.041 Uiso 1 1 calc R U . . .
H15B H 0.5218 0.2283 0.4935 0.041 Uiso 1 1 calc R U . . .
H15C H 0.6761 0.2459 0.6405 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C7 2.131(4) . ?
Rh1 C6 2.140(4) . ?
Rh1 C5 2.237(3) . ?
Rh1 C4 2.259(3) . ?
Rh1 C3 2.259(3) . ?
Rh1 C2 2.266(3) . ?
Rh1 P1 2.3226(8) . ?
Rh1 C1 2.435(3) . ?
Rh1 B1 2.510(4) . ?
B1 C1 1.504(5) . ?
B1 C5 1.527(5) . ?
B1 P1 1.962(4) 3_656 ?
C1 C2 1.409(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.417(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.397(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.412(5) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.370(6) . ?
C6 H6A 0.82(3) . ?
C6 H6B 0.85(4) . ?
C7 H7A 0.95(4) . ?
C7 H7B 0.98(4) . ?
P1 C12 1.918(3) . ?
P1 C8 1.929(3) . ?
P1 B1 1.962(4) 3_656 ?
C8 C11 1.534(5) . ?
C8 C9 1.537(5) . ?
C8 C10 1.541(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.530(5) . ?
C12 C15 1.530(4) . ?
C12 C13 1.534(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
C7 Rh1 C6 37.41(16) . . ?
C7 Rh1 C5 146.75(14) . . ?
C6 Rh1 C5 167.39(15) . . ?
C7 Rh1 C4 111.38(15) . . ?
C6 Rh1 C4 139.60(16) . . ?
C5 Rh1 C4 36.60(12) . . ?
C7 Rh1 C3 91.35(15) . . ?
C6 Rh1 C3 106.44(16) . . ?
C5 Rh1 C3 65.35(13) . . ?
C4 Rh1 C3 36.03(13) . . ?
C7 Rh1 C2 98.22(15) . . ?
C6 Rh1 C2 90.40(16) . . ?
C5 Rh1 C2 77.39(13) . . ?
C4 Rh1 C2 65.42(13) . . ?
C3 Rh1 C2 36.51(13) . . ?
C7 Rh1 P1 97.79(12) . . ?
C6 Rh1 P1 100.33(13) . . ?
C5 Rh1 P1 90.95(9) . . ?
C4 Rh1 P1 111.35(10) . . ?
C3 Rh1 P1 146.20(11) . . ?
C2 Rh1 P1 163.63(9) . . ?
C7 Rh1 C1 126.58(14) . . ?
C6 Rh1 C1 102.36(14) . . ?
C5 Rh1 C1 65.72(11) . . ?
C4 Rh1 C1 76.41(12) . . ?
C3 Rh1 C1 63.86(12) . . ?
C2 Rh1 C1 34.65(11) . . ?
P1 Rh1 C1 129.69(8) . . ?
C7 Rh1 B1 161.20(14) . . ?
C6 Rh1 B1 133.65(15) . . ?
C5 Rh1 B1 36.97(12) . . ?
C4 Rh1 B1 64.95(12) . . ?
C3 Rh1 B1 75.31(12) . . ?
C2 Rh1 B1 63.18(12) . . ?
P1 Rh1 B1 100.63(8) . . ?
C1 Rh1 B1 35.36(11) . . ?
C1 B1 C5 113.9(3) . . ?
C1 B1 P1 129.6(3) . 3_656 ?
C5 B1 P1 115.8(2) . 3_656 ?
C1 B1 Rh1 69.59(18) . . ?
C5 B1 Rh1 61.76(17) . . ?
P1 B1 Rh1 145.27(17) 3_656 . ?
C2 C1 B1 119.0(3) . . ?
C2 C1 Rh1 66.11(18) . . ?
B1 C1 Rh1 75.05(18) . . ?
C2 C1 H1 119.9 . . ?
B1 C1 H1 119.9 . . ?
Rh1 C1 H1 119.9 . . ?
C1 C2 C3 123.3(3) . . ?
C1 C2 Rh1 79.24(19) . . ?
C3 C2 Rh1 71.47(19) . . ?
C1 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
Rh1 C2 H2 118.3 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 Rh1 72.0(2) . . ?
C2 C3 Rh1 72.0(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
Rh1 C3 H3 119.3 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 Rh1 72.0(2) . . ?
C5 C4 Rh1 70.87(18) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
Rh1 C4 H4 119.8 . . ?
C4 C5 B1 121.8(3) . . ?
C4 C5 Rh1 72.52(19) . . ?
B1 C5 Rh1 81.26(19) . . ?
C4 C5 H5 119.1 . . ?
B1 C5 H5 119.1 . . ?
Rh1 C5 H5 119.1 . . ?
C7 C6 Rh1 70.9(2) . . ?
C7 C6 H6A 124(2) . . ?
Rh1 C6 H6A 117(2) . . ?
C7 C6 H6B 121(3) . . ?
Rh1 C6 H6B 104(3) . . ?
H6A C6 H6B 111(4) . . ?
C6 C7 Rh1 71.6(2) . . ?
C6 C7 H7A 121(2) . . ?
Rh1 C7 H7A 110(2) . . ?
C6 C7 H7B 122(2) . . ?
Rh1 C7 H7B 109(2) . . ?
H7A C7 H7B 112(3) . . ?
C12 P1 C8 108.41(14) . . ?
C12 P1 B1 108.57(15) . 3_656 ?
C8 P1 B1 97.24(15) . 3_656 ?
C12 P1 Rh1 110.81(10) . . ?
C8 P1 Rh1 118.41(11) . . ?
B1 P1 Rh1 112.38(11) 3_656 . ?
C11 C8 C9 108.0(3) . . ?
C11 C8 C10 105.6(3) . . ?
C9 C8 C10 109.6(3) . . ?
C11 C8 P1 113.6(2) . . ?
C9 C8 P1 111.6(2) . . ?
C10 C8 P1 108.3(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C15 106.2(3) . . ?
C14 C12 C13 108.1(3) . . ?
C15 C12 C13 108.3(3) . . ?
C14 C12 P1 108.3(2) . . ?
C15 C12 P1 111.4(2) . . ?
C13 C12 P1 114.2(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 B1 C1 C2 -6.9(4) . . . . ?
P1 B1 C1 C2 162.8(3) 3_656 . . . ?
Rh1 B1 C1 C2 -51.1(3) . . . . ?
C5 B1 C1 Rh1 44.2(2) . . . . ?
P1 B1 C1 Rh1 -146.1(3) 3_656 . . . ?
B1 C1 C2 C3 -3.9(5) . . . . ?
Rh1 C1 C2 C3 -59.2(3) . . . . ?
B1 C1 C2 Rh1 55.3(3) . . . . ?
C1 C2 C3 C4 7.7(5) . . . . ?
Rh1 C2 C3 C4 -55.2(3) . . . . ?
C1 C2 C3 Rh1 62.9(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
Rh1 C3 C4 C5 -54.5(3) . . . . ?
C2 C3 C4 Rh1 55.3(3) . . . . ?
C3 C4 C5 B1 -12.4(5) . . . . ?
Rh1 C4 C5 B1 -67.5(3) . . . . ?
C3 C4 C5 Rh1 55.1(3) . . . . ?
C1 B1 C5 C4 15.2(4) . . . . ?
P1 B1 C5 C4 -156.0(3) 3_656 . . . ?
Rh1 B1 C5 C4 63.1(3) . . . . ?
C1 B1 C5 Rh1 -47.9(3) . . . . ?
P1 B1 C5 Rh1 140.95(19) 3_656 . . . ?

_refine_diff_density_max         1.079
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.120

_shelxl_version_number           2013-4


_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
