# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_11-811
_database_code_depnum_ccdc_archive 'CCDC 1411328'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            
;
811 C-192-2-1 RhTp(eta4-3,4-(COOtBu)2-1,3-hexadiene)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H36 B N6 O4 Rh'
_chemical_formula_sum            'C25 H36 B N6 O4 Rh'
_chemical_formula_weight         598.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.9717(5)
_cell_length_b                   8.9893(5)
_cell_length_c                   17.3228(9)
_cell_angle_alpha                84.085(2)
_cell_angle_beta                 86.363(2)
_cell_angle_gamma                79.803(2)
_cell_volume                     1366.23(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7333
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      30.0

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_process_details   
; 
 SADABS, Bruker (2003). Area detector scaling and absorption correction - V2.05.
 Bruker Analytical X-ray Solutions, Madison, Wisconsin, USA. 
;

_exptl_special_details           
; 
 Bruker AXS Smart APEX CCD platform 3-circle diffractometer with Bruker AXS
 Kryoflex cooling unit.

 C(10)H2 refined as rigid group, C(11)H refined with hard C-H distance
 restraint.

;

_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'
_diffrn_measurement_method       'ω and φ scans with narrow frames'
_diffrn_reflns_number            20454
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         29.98
_reflns_number_total             7865
_reflns_number_gt                7585
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 1) 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. 

 2) C(10)H2 refined as rigid group, C(11)H refined with hard C-H distance
 restraint.

;

_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)+(0.0363P)²+0.6394P] 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         7865
_refine_ls_number_parameters     347
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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
Rh Rh 0.460399(11) 0.175702(12) 0.352259(6) 0.01143(4) Uani 1 1 d . . .
B B 0.11185(18) 0.24009(19) 0.41646(10) 0.0155(3) Uani 1 1 d . . .
H0B H 0.0042 0.2592 0.4371 0.019 Uiso 1 1 calc R . .
N1 N 0.21885(14) 0.28222(15) 0.47436(7) 0.0152(2) Uani 1 1 d . . .
N2 N 0.37047(14) 0.26981(15) 0.45623(7) 0.0152(2) Uani 1 1 d . . .
C1 C 0.43059(17) 0.32555(17) 0.51329(9) 0.0171(3) Uani 1 1 d . . .
H1 H 0.5350 0.3307 0.5156 0.021 Uiso 1 1 calc R . .
C2 C 0.31809(18) 0.37541(18) 0.56923(9) 0.0193(3) Uani 1 1 d . . .
H2 H 0.3301 0.4192 0.6156 0.023 Uiso 1 1 calc R . .
C3 C 0.18604(18) 0.34656(18) 0.54192(9) 0.0179(3) Uani 1 1 d . . .
H3 H 0.0880 0.3683 0.5665 0.021 Uiso 1 1 calc R . .
N3 N 0.13134(14) 0.33961(14) 0.33985(7) 0.0150(2) Uani 1 1 d . . .
N4 N 0.27205(14) 0.33999(14) 0.30461(7) 0.0149(2) Uani 1 1 d . . .
C4 C 0.25962(17) 0.46145(17) 0.25288(9) 0.0168(3) Uani 1 1 d . . .
H4 H 0.3410 0.4909 0.2206 0.020 Uiso 1 1 calc R . .
C5 C 0.11012(17) 0.53953(17) 0.25276(9) 0.0189(3) Uani 1 1 d . . .
H5 H 0.0706 0.6287 0.2211 0.023 Uiso 1 1 calc R . .
C6 C 0.03286(17) 0.45843(17) 0.30871(9) 0.0174(3) Uani 1 1 d . . .
H6 H -0.0720 0.4822 0.3229 0.021 Uiso 1 1 calc R . .
N5 N 0.16174(14) 0.07227(14) 0.40236(7) 0.0149(2) Uani 1 1 d . . .
N6 N 0.30625(14) 0.02426(14) 0.37581(7) 0.0149(2) Uani 1 1 d . . .
C7 C 0.31704(17) -0.12132(17) 0.36358(9) 0.0166(3) Uani 1 1 d . . .
H7 H 0.4061 -0.1833 0.3447 0.020 Uiso 1 1 calc R . .
C8 C 0.17840(18) -0.16968(18) 0.38251(9) 0.0202(3) Uani 1 1 d . . .
H8 H 0.1550 -0.2679 0.3796 0.024 Uiso 1 1 calc R . .
C9 C 0.08282(17) -0.04300(18) 0.40644(9) 0.0182(3) Uani 1 1 d . . .
H9 H -0.0208 -0.0380 0.4230 0.022 Uiso 1 1 calc R . .
C10 C 0.65775(17) 0.06473(18) 0.40430(9) 0.0165(3) Uani 1 1 d G . .
H10A H 0.6870 -0.0368 0.3896 0.020 Uiso 1 1 d G . .
H10B H 0.6591 0.0714 0.4592 0.020 Uiso 1 1 d G . .
C11 C 0.69082(16) 0.19557(17) 0.35454(9) 0.0149(3) Uani 1 1 d D . .
H11 H 0.727(2) 0.2764(15) 0.3755(11) 0.018 Uiso 1 1 d D . .
C12 C 0.64549(16) 0.21584(16) 0.27637(8) 0.0139(2) Uani 1 1 d . . .
C13 C 0.57876(16) 0.09375(16) 0.25049(8) 0.0135(2) Uani 1 1 d . . .
C14 C 0.67530(17) -0.06359(17) 0.24584(9) 0.0170(3) Uani 1 1 d . . .
H14A H 0.6099 -0.1421 0.2556 0.020 Uiso 1 1 calc R . .
H14B H 0.7514 -0.0822 0.2862 0.020 Uiso 1 1 calc R . .
C15 C 0.75569(19) -0.07434(19) 0.16542(10) 0.0234(3) Uani 1 1 d . . .
H15A H 0.8288 -0.1693 0.1654 0.035 Uiso 1 1 calc R . .
H15B H 0.8091 0.0119 0.1530 0.035 Uiso 1 1 calc R . .
H15C H 0.6807 -0.0725 0.1264 0.035 Uiso 1 1 calc R . .
C16 C 0.66945(16) 0.35984(17) 0.22825(8) 0.0144(3) Uani 1 1 d . . .
O1 O 0.64844(13) 0.48426(13) 0.25199(7) 0.0197(2) Uani 1 1 d . . .
O2 O 0.72621(12) 0.32535(12) 0.15810(6) 0.01489(19) Uani 1 1 d . . .
C17 C 0.73945(17) 0.44345(17) 0.09309(9) 0.0164(3) Uani 1 1 d . . .
C18 C 0.87246(19) 0.52038(19) 0.10496(10) 0.0219(3) Uani 1 1 d . . .
H18A H 0.9652 0.4443 0.1084 0.033 Uiso 1 1 calc R . .
H18B H 0.8543 0.5706 0.1531 0.033 Uiso 1 1 calc R . .
H18C H 0.8838 0.5960 0.0610 0.033 Uiso 1 1 calc R . .
C19 C 0.59215(18) 0.55660(19) 0.08563(10) 0.0206(3) Uani 1 1 d . . .
H19A H 0.5798 0.6216 0.1285 0.031 Uiso 1 1 calc R . .
H19B H 0.5067 0.5016 0.0876 0.031 Uiso 1 1 calc R . .
H19C H 0.5951 0.6195 0.0360 0.031 Uiso 1 1 calc R . .
C20 C 0.7697(2) 0.3501(2) 0.02361(9) 0.0234(3) Uani 1 1 d . . .
H20A H 0.8634 0.2762 0.0304 0.035 Uiso 1 1 calc R . .
H20B H 0.7804 0.4175 -0.0239 0.035 Uiso 1 1 calc R . .
H20C H 0.6849 0.2964 0.0195 0.035 Uiso 1 1 calc R . .
C21 C 0.46575(16) 0.13473(17) 0.18805(8) 0.0135(2) Uani 1 1 d . . .
O3 O 0.43310(12) 0.25702(13) 0.15166(6) 0.0177(2) Uani 1 1 d . . .
O4 O 0.39997(12) 0.01317(12) 0.18060(6) 0.0156(2) Uani 1 1 d . . .
C22 C 0.26092(17) 0.02786(17) 0.13787(9) 0.0166(3) Uani 1 1 d . . .
C23 C 0.2889(3) 0.0749(3) 0.05228(10) 0.0363(5) Uani 1 1 d . . .
H23A H 0.3779 0.0080 0.0320 0.054 Uiso 1 1 calc R . .
H23B H 0.3069 0.1800 0.0457 0.054 Uiso 1 1 calc R . .
H23C H 0.2001 0.0671 0.0238 0.054 Uiso 1 1 calc R . .
C24 C 0.13480(19) 0.1362(2) 0.17612(12) 0.0282(4) Uani 1 1 d . . .
H24A H 0.1600 0.2386 0.1702 0.042 Uiso 1 1 calc R . .
H24B H 0.1238 0.1024 0.2315 0.042 Uiso 1 1 calc R . .
H24C H 0.0394 0.1375 0.1513 0.042 Uiso 1 1 calc R . .
C25 C 0.2262(2) -0.13273(19) 0.14957(11) 0.0236(3) Uani 1 1 d . . .
H25A H 0.3108 -0.2028 0.1276 0.035 Uiso 1 1 calc R . .
H25B H 0.1335 -0.1366 0.1234 0.035 Uiso 1 1 calc R . .
H25C H 0.2120 -0.1623 0.2052 0.035 Uiso 1 1 calc R . .


_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
Rh C10 2.0819(15) . ?
Rh N6 2.1007(12) . ?
Rh C11 2.1094(14) . ?
Rh C12 2.1103(14) . ?
Rh N2 2.1210(13) . ?
Rh C13 2.1287(14) . ?
Rh N4 2.1817(13) . ?
B N5 1.536(2) . ?
B N3 1.541(2) . ?
B N1 1.549(2) . ?
B H0B 1.0000 . ?
N1 C3 1.3514(19) . ?
N1 N2 1.3641(17) . ?
N2 C1 1.3357(19) . ?
C1 C2 1.401(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
N3 C6 1.3491(19) . ?
N3 N4 1.3673(17) . ?
N4 C4 1.3325(19) . ?
C4 C5 1.399(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
N5 C9 1.3484(19) . ?
N5 N6 1.3586(17) . ?
N6 C7 1.3328(19) . ?
C7 C8 1.398(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.448(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9599 . ?
C11 C12 1.423(2) . ?
C11 H11 0.96000(12) . ?
C12 C13 1.460(2) . ?
C12 C16 1.507(2) . ?
C13 C21 1.503(2) . ?
C13 C14 1.529(2) . ?
C14 C15 1.532(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O1 1.2107(18) . ?
C16 O2 1.3324(17) . ?
O2 C17 1.4801(17) . ?
C17 C18 1.516(2) . ?
C17 C20 1.521(2) . ?
C17 C19 1.522(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O3 1.2076(18) . ?
C21 O4 1.3514(17) . ?
O4 C22 1.4698(17) . ?
C22 C23 1.517(2) . ?
C22 C25 1.521(2) . ?
C22 C24 1.522(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C10 Rh N6 104.66(5) . . ?
C10 Rh C11 40.41(6) . . ?
N6 Rh C11 143.80(5) . . ?
C10 Rh C12 72.37(6) . . ?
N6 Rh C12 141.20(5) . . ?
C11 Rh C12 39.42(5) . . ?
C10 Rh N2 92.49(5) . . ?
N6 Rh N2 86.26(5) . . ?
C11 Rh N2 101.48(5) . . ?
C12 Rh N2 132.01(5) . . ?
C10 Rh C13 82.44(6) . . ?
N6 Rh C13 101.11(5) . . ?
C11 Rh C13 70.57(6) . . ?
C12 Rh C13 40.29(5) . . ?
N2 Rh C13 171.89(5) . . ?
C10 Rh N4 166.42(5) . . ?
N6 Rh N4 86.97(5) . . ?
C11 Rh N4 129.01(5) . . ?
C12 Rh N4 103.04(5) . . ?
N2 Rh N4 81.13(5) . . ?
C13 Rh N4 102.46(5) . . ?
N5 B N3 109.23(12) . . ?
N5 B N1 108.75(12) . . ?
N3 B N1 106.80(12) . . ?
N5 B H0B 110.7 . . ?
N3 B H0B 110.7 . . ?
N1 B H0B 110.7 . . ?
C3 N1 N2 109.41(12) . . ?
C3 N1 B 130.04(13) . . ?
N2 N1 B 120.25(12) . . ?
C1 N2 N1 106.73(12) . . ?
C1 N2 Rh 134.01(10) . . ?
N1 N2 Rh 119.26(9) . . ?
N2 C1 C2 110.54(13) . . ?
N2 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
C3 C2 C1 104.48(13) . . ?
C3 C2 H2 127.8 . . ?
C1 C2 H2 127.8 . . ?
N1 C3 C2 108.84(14) . . ?
N1 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
C6 N3 N4 109.66(12) . . ?
C6 N3 B 128.11(13) . . ?
N4 N3 B 120.34(12) . . ?
C4 N4 N3 106.50(12) . . ?
C4 N4 Rh 135.05(10) . . ?
N3 N4 Rh 117.76(9) . . ?
N4 C4 C5 110.59(13) . . ?
N4 C4 H4 124.7 . . ?
C5 C4 H4 124.7 . . ?
C6 C5 C4 104.75(13) . . ?
C6 C5 H5 127.6 . . ?
C4 C5 H5 127.6 . . ?
N3 C6 C5 108.49(13) . . ?
N3 C6 H6 125.8 . . ?
C5 C6 H6 125.8 . . ?
C9 N5 N6 109.60(12) . . ?
C9 N5 B 131.20(13) . . ?
N6 N5 B 119.03(12) . . ?
C7 N6 N5 107.06(12) . . ?
C7 N6 Rh 131.47(10) . . ?
N5 N6 Rh 121.23(9) . . ?
N6 C7 C8 110.21(14) . . ?
N6 C7 H7 124.9 . . ?
C8 C7 H7 124.9 . . ?
C9 C8 C7 104.76(13) . . ?
C9 C8 H8 127.6 . . ?
C7 C8 H8 127.6 . . ?
N5 C9 C8 108.37(13) . . ?
N5 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
C11 C10 Rh 70.81(8) . . ?
C11 C10 H10A 122.1 . . ?
Rh C10 H10A 111.8 . . ?
C11 C10 H10B 116.2 . . ?
Rh C10 H10B 115.2 . . ?
H10A C10 H10B 113.5 . . ?
C12 C11 C10 119.10(13) . . ?
C12 C11 Rh 70.32(8) . . ?
C10 C11 Rh 68.77(8) . . ?
C12 C11 H11 119.2(12) . . ?
C10 C11 H11 120.9(12) . . ?
Rh C11 H11 124.8(12) . . ?
C11 C12 C13 116.22(13) . . ?
C11 C12 C16 117.73(13) . . ?
C13 C12 C16 126.05(13) . . ?
C11 C12 Rh 70.26(8) . . ?
C13 C12 Rh 70.53(8) . . ?
C16 C12 Rh 129.03(10) . . ?
C12 C13 C21 117.72(12) . . ?
C12 C13 C14 119.65(12) . . ?
C21 C13 C14 113.10(12) . . ?
C12 C13 Rh 69.17(8) . . ?
C21 C13 Rh 104.78(9) . . ?
C14 C13 Rh 125.40(10) . . ?
C13 C14 C15 110.02(13) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 O2 126.37(13) . . ?
O1 C16 C12 124.69(13) . . ?
O2 C16 C12 108.80(12) . . ?
C16 O2 C17 122.05(12) . . ?
O2 C17 C18 109.30(12) . . ?
O2 C17 C20 101.98(12) . . ?
C18 C17 C20 111.34(13) . . ?
O2 C17 C19 110.87(12) . . ?
C18 C17 C19 111.93(13) . . ?
C20 C17 C19 110.98(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 O4 124.44(13) . . ?
O3 C21 C13 126.59(13) . . ?
O4 C21 C13 108.93(12) . . ?
C21 O4 C22 121.39(11) . . ?
O4 C22 C23 111.18(13) . . ?
O4 C22 C25 102.16(12) . . ?
C23 C22 C25 110.67(14) . . ?
O4 C22 C24 109.42(12) . . ?
C23 C22 C24 112.92(16) . . ?
C25 C22 C24 109.96(14) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
N5 B N1 C3 -126.51(16) . . . . ?
N3 B N1 C3 115.72(16) . . . . ?
N5 B N1 N2 60.55(17) . . . . ?
N3 B N1 N2 -57.22(17) . . . . ?
C3 N1 N2 C1 0.54(17) . . . . ?
B N1 N2 C1 174.81(13) . . . . ?
C3 N1 N2 Rh -179.16(10) . . . . ?
B N1 N2 Rh -4.89(17) . . . . ?
C10 Rh N2 C1 37.82(15) . . . . ?
N6 Rh N2 C1 142.36(15) . . . . ?
C11 Rh N2 C1 -1.93(15) . . . . ?
C12 Rh N2 C1 -30.53(17) . . . . ?
N4 Rh N2 C1 -130.12(15) . . . . ?
C10 Rh N2 N1 -142.58(11) . . . . ?
N6 Rh N2 N1 -38.04(11) . . . . ?
C11 Rh N2 N1 177.67(11) . . . . ?
C12 Rh N2 N1 149.07(10) . . . . ?
N4 Rh N2 N1 49.48(11) . . . . ?
N1 N2 C1 C2 -0.18(17) . . . . ?
Rh N2 C1 C2 179.46(11) . . . . ?
N2 C1 C2 C3 -0.23(18) . . . . ?
N2 N1 C3 C2 -0.70(18) . . . . ?
B N1 C3 C2 -174.24(14) . . . . ?
C1 C2 C3 N1 0.56(18) . . . . ?
N5 B N3 C6 134.44(15) . . . . ?
N1 B N3 C6 -108.11(16) . . . . ?
N5 B N3 N4 -62.90(16) . . . . ?
N1 B N3 N4 54.55(17) . . . . ?
C6 N3 N4 C4 1.23(16) . . . . ?
B N3 N4 C4 -164.35(13) . . . . ?
C6 N3 N4 Rh 173.11(9) . . . . ?
B N3 N4 Rh 7.53(16) . . . . ?
C10 Rh N4 C4 55.3(3) . . . . ?
N6 Rh N4 C4 -155.38(15) . . . . ?
C11 Rh N4 C4 20.29(17) . . . . ?
C12 Rh N4 C4 -13.31(16) . . . . ?
N2 Rh N4 C4 117.93(15) . . . . ?
C13 Rh N4 C4 -54.66(15) . . . . ?
C10 Rh N4 N3 -113.7(2) . . . . ?
N6 Rh N4 N3 35.67(10) . . . . ?
C11 Rh N4 N3 -148.65(10) . . . . ?
C12 Rh N4 N3 177.75(10) . . . . ?
N2 Rh N4 N3 -51.01(10) . . . . ?
C13 Rh N4 N3 136.39(10) . . . . ?
N3 N4 C4 C5 -1.24(17) . . . . ?
Rh N4 C4 C5 -171.05(11) . . . . ?
N4 C4 C5 C6 0.79(18) . . . . ?
N4 N3 C6 C5 -0.75(17) . . . . ?
B N3 C6 C5 163.40(14) . . . . ?
C4 C5 C6 N3 -0.01(17) . . . . ?
N3 B N5 C9 -115.24(16) . . . . ?
N1 B N5 C9 128.54(16) . . . . ?
N3 B N5 N6 59.40(16) . . . . ?
N1 B N5 N6 -56.81(16) . . . . ?
C9 N5 N6 C7 -0.15(16) . . . . ?
B N5 N6 C7 -175.87(13) . . . . ?
C9 N5 N6 Rh 174.75(10) . . . . ?
B N5 N6 Rh -0.97(17) . . . . ?
C10 Rh N6 C7 -53.18(14) . . . . ?
C11 Rh N6 C7 -40.38(18) . . . . ?
C12 Rh N6 C7 26.78(18) . . . . ?
N2 Rh N6 C7 -144.77(14) . . . . ?
C13 Rh N6 C7 31.82(14) . . . . ?
N4 Rh N6 C7 133.93(14) . . . . ?
C10 Rh N6 N5 133.33(11) . . . . ?
C11 Rh N6 N5 146.14(11) . . . . ?
C12 Rh N6 N5 -146.70(10) . . . . ?
N2 Rh N6 N5 41.74(11) . . . . ?
C13 Rh N6 N5 -141.67(11) . . . . ?
N4 Rh N6 N5 -39.56(11) . . . . ?
N5 N6 C7 C8 -0.20(17) . . . . ?
Rh N6 C7 C8 -174.37(11) . . . . ?
N6 C7 C8 C9 0.45(18) . . . . ?
N6 N5 C9 C8 0.44(17) . . . . ?
B N5 C9 C8 175.46(15) . . . . ?
C7 C8 C9 N5 -0.53(18) . . . . ?
N6 Rh C10 C11 168.36(8) . . . . ?
C12 Rh C10 C11 28.71(8) . . . . ?
N2 Rh C10 C11 -104.86(9) . . . . ?
C13 Rh C10 C11 68.78(9) . . . . ?
N4 Rh C10 C11 -43.4(3) . . . . ?
Rh C10 C11 C12 -50.98(12) . . . . ?
C10 Rh C11 C12 133.87(13) . . . . ?
N6 Rh C11 C12 114.56(10) . . . . ?
N2 Rh C11 C12 -145.94(8) . . . . ?
C13 Rh C11 C12 32.38(8) . . . . ?
N4 Rh C11 C12 -58.11(10) . . . . ?
N6 Rh C11 C10 -19.31(13) . . . . ?
C12 Rh C11 C10 -133.87(13) . . . . ?
N2 Rh C11 C10 80.19(9) . . . . ?
C13 Rh C11 C10 -101.49(9) . . . . ?
N4 Rh C11 C10 168.02(8) . . . . ?
C10 C11 C12 C13 -4.9(2) . . . . ?
Rh C11 C12 C13 -55.15(11) . . . . ?
C10 C11 C12 C16 174.83(13) . . . . ?
Rh C11 C12 C16 124.55(12) . . . . ?
C10 C11 C12 Rh 50.27(12) . . . . ?
C10 Rh C12 C11 -29.37(9) . . . . ?
N6 Rh C12 C11 -121.00(10) . . . . ?
N2 Rh C12 C11 47.63(11) . . . . ?
C13 Rh C12 C11 -128.66(12) . . . . ?
N4 Rh C12 C11 137.37(8) . . . . ?
C10 Rh C12 C13 99.29(9) . . . . ?
N6 Rh C12 C13 7.66(13) . . . . ?
C11 Rh C12 C13 128.66(12) . . . . ?
N2 Rh C12 C13 176.28(7) . . . . ?
N4 Rh C12 C13 -93.97(8) . . . . ?
C10 Rh C12 C16 -139.58(14) . . . . ?
N6 Rh C12 C16 128.78(12) . . . . ?
C11 Rh C12 C16 -110.22(16) . . . . ?
N2 Rh C12 C16 -62.59(15) . . . . ?
C13 Rh C12 C16 121.13(16) . . . . ?
N4 Rh C12 C16 27.16(14) . . . . ?
C11 C12 C13 C21 151.23(13) . . . . ?
C16 C12 C13 C21 -28.4(2) . . . . ?
Rh C12 C13 C21 96.22(12) . . . . ?
C11 C12 C13 C14 -64.77(18) . . . . ?
C16 C12 C13 C14 115.56(16) . . . . ?
Rh C12 C13 C14 -119.78(13) . . . . ?
C11 C12 C13 Rh 55.01(11) . . . . ?
C16 C12 C13 Rh -124.66(14) . . . . ?
C10 Rh C13 C12 -71.58(9) . . . . ?
N6 Rh C13 C12 -175.12(8) . . . . ?
C11 Rh C13 C12 -31.72(8) . . . . ?
N4 Rh C13 C12 95.55(8) . . . . ?
C10 Rh C13 C21 173.94(10) . . . . ?
N6 Rh C13 C21 70.40(10) . . . . ?
C11 Rh C13 C21 -146.20(10) . . . . ?
C12 Rh C13 C21 -114.48(13) . . . . ?
N4 Rh C13 C21 -18.93(10) . . . . ?
C10 Rh C13 C14 40.69(12) . . . . ?
N6 Rh C13 C14 -62.85(12) . . . . ?
C11 Rh C13 C14 80.55(12) . . . . ?
C12 Rh C13 C14 112.27(15) . . . . ?
N4 Rh C13 C14 -152.18(11) . . . . ?
C12 C13 C14 C15 -89.52(16) . . . . ?
C21 C13 C14 C15 56.03(16) . . . . ?
Rh C13 C14 C15 -173.93(10) . . . . ?
C11 C12 C16 O1 -39.9(2) . . . . ?
C13 C12 C16 O1 139.78(16) . . . . ?
Rh C12 C16 O1 46.4(2) . . . . ?
C11 C12 C16 O2 136.08(13) . . . . ?
C13 C12 C16 O2 -44.25(18) . . . . ?
Rh C12 C16 O2 -137.66(11) . . . . ?
O1 C16 O2 C17 -14.2(2) . . . . ?
C12 C16 O2 C17 169.92(11) . . . . ?
C16 O2 C17 C18 75.93(16) . . . . ?
C16 O2 C17 C20 -166.13(13) . . . . ?
C16 O2 C17 C19 -47.93(17) . . . . ?
C12 C13 C21 O3 6.9(2) . . . . ?
C14 C13 C21 O3 -139.34(15) . . . . ?
Rh C13 C21 O3 80.86(16) . . . . ?
C12 C13 C21 O4 -170.59(12) . . . . ?
C14 C13 C21 O4 43.14(16) . . . . ?
Rh C13 C21 O4 -96.66(11) . . . . ?
O3 C21 O4 C22 -12.2(2) . . . . ?
C13 C21 O4 C22 165.43(12) . . . . ?
C21 O4 C22 C23 65.28(19) . . . . ?
C21 O4 C22 C25 -176.64(13) . . . . ?
C21 O4 C22 C24 -60.13(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        29.98
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.084
_exptl_crystal_recrystallization_method 
'Slow evaporation from hexane/diethyl ether'
####################################################################### 
# 
# 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_15-jcm2812a
_database_code_depnum_ccdc_archive 'CCDC 1411332'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.	2026-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H34 B N6 O5 Rh, C H Cl3'
_chemical_formula_sum            'C24 H35 B Cl3 N6 O5 Rh'
_chemical_formula_weight         707.66

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.6206(3)
_cell_length_b                   12.6144(4)
_cell_length_c                   13.4975(4)
_cell_angle_alpha                80.0490(10)
_cell_angle_beta                 73.4870(10)
_cell_angle_gamma                77.4930(10)
_cell_volume                     1522.33(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      30.63

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8317
_exptl_absorpt_correction_T_max  0.9416
_exptl_absorpt_process_details   
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA. 
;

_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-Nonius X8kappa APEX II CCD area detector'
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18580
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         30.64
_reflns_number_total             9317
_reflns_number_gt                8570
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0295P)²+1.2413P] 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         9317
_refine_ls_number_parameters     377
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Rh1 Rh 0.372082(12) 0.353470(9) 0.396351(8) 0.00735(3) Uani 1 1 d . . .
N1 N 0.42489(15) 0.20619(11) 0.34778(10) 0.0125(2) Uani 1 1 d . . .
N2 N 0.44777(15) 0.19906(11) 0.24479(11) 0.0151(3) Uani 1 1 d . . .
N3 N 0.53177(14) 0.40964(10) 0.25614(9) 0.0108(2) Uani 1 1 d . . .
N4 N 0.53150(15) 0.37685(11) 0.16533(10) 0.0133(2) Uani 1 1 d . . .
N5 N 0.22251(14) 0.39644(11) 0.30134(10) 0.0111(2) Uani 1 1 d . . .
N6 N 0.26630(15) 0.36290(11) 0.20512(10) 0.0134(2) Uani 1 1 d . . .
O1 O 0.42967(13) 0.23586(11) 0.77418(9) 0.0180(2) Uani 1 1 d . . .
O2 O 0.63878(11) 0.27922(9) 0.66356(8) 0.01037(19) Uani 1 1 d . . .
O3 O 0.73514(12) 0.36068(9) 0.41773(8) 0.01114(19) Uani 1 1 d . . .
O4 O 0.70936(12) 0.18383(9) 0.43690(8) 0.0117(2) Uani 1 1 d . . .
O5 O 0.30263(13) 0.51084(9) 0.43904(8) 0.0120(2) Uani 1 1 d D . .
H5A H 0.301(2) 0.5301(18) 0.4958(11) 0.018 Uiso 1 1 d D . .
H5B H 0.330(2) 0.5622(13) 0.3947(14) 0.018 Uiso 1 1 d D . .
B1 B 0.4249(2) 0.30175(15) 0.16638(13) 0.0149(3) Uani 1 1 d . . .
H1B H 0.441(3) 0.2766(19) 0.0865(18) 0.023(6) Uiso 1 1 d . . .
C1 C 0.4445(2) 0.10481(13) 0.39598(14) 0.0184(3) Uani 1 1 d . . .
H1 H 0.4354 0.0863 0.4685 0.022 Uiso 1 1 calc R . .
C2 C 0.4806(2) 0.02975(15) 0.32369(16) 0.0260(4) Uani 1 1 d . . .
H2 H 0.5005 -0.0478 0.3367 0.031 Uiso 1 1 calc R . .
C3 C 0.4812(2) 0.09243(15) 0.22981(15) 0.0229(4) Uani 1 1 d . . .
H3 H 0.5018 0.0652 0.1648 0.027 Uiso 1 1 calc R . .
C4 C 0.62707(17) 0.47830(13) 0.23185(11) 0.0128(3) Uani 1 1 d . . .
H4 H 0.6493 0.5139 0.2806 0.015 Uiso 1 1 calc R . .
C5 C 0.68990(18) 0.49063(15) 0.12437(12) 0.0178(3) Uani 1 1 d . . .
H5 H 0.7609 0.5346 0.0866 0.021 Uiso 1 1 calc R . .
C6 C 0.62597(18) 0.42503(15) 0.08557(12) 0.0179(3) Uani 1 1 d . . .
H6 H 0.6453 0.4153 0.0144 0.021 Uiso 1 1 calc R . .
C7 C 0.08373(17) 0.44886(13) 0.31407(12) 0.0146(3) Uani 1 1 d . . .
H7 H 0.0255 0.4807 0.3748 0.018 Uiso 1 1 calc R . .
C8 C 0.03646(19) 0.45009(15) 0.22522(13) 0.0194(3) Uani 1 1 d . . .
H8 H -0.0572 0.4823 0.2134 0.023 Uiso 1 1 calc R . .
C9 C 0.15509(19) 0.39442(14) 0.15829(13) 0.0178(3) Uani 1 1 d . . .
H9 H 0.1580 0.3806 0.0907 0.021 Uiso 1 1 calc R . .
C10 C 0.21899(16) 0.30431(13) 0.52507(11) 0.0122(3) Uani 1 1 d . . .
H10A H 0.1213 0.3501 0.5252 0.015 Uiso 1 1 calc R . .
H10B H 0.2120 0.2274 0.5241 0.015 Uiso 1 1 calc R . .
C11 C 0.26270(16) 0.31471(14) 0.62346(11) 0.0134(3) Uani 1 1 d . . .
H11A H 0.2192 0.3880 0.6461 0.016 Uiso 1 1 calc R . .
H11B H 0.2257 0.2590 0.6805 0.016 Uiso 1 1 calc R . .
C12 C 0.42873(16) 0.29820(12) 0.59843(11) 0.0099(2) Uani 1 1 d . . .
C13 C 0.49632(16) 0.26734(12) 0.68739(11) 0.0104(2) Uani 1 1 d . . .
C14 C 0.72643(16) 0.24084(12) 0.74220(11) 0.0115(3) Uani 1 1 d . . .
C15 C 0.66872(19) 0.31071(16) 0.83106(13) 0.0218(3) Uani 1 1 d . . .
H15A H 0.6650 0.3880 0.8031 0.033 Uiso 1 1 calc R . .
H15B H 0.7343 0.2909 0.8777 0.033 Uiso 1 1 calc R . .
H15C H 0.5695 0.2984 0.8698 0.033 Uiso 1 1 calc R . .
C16 C 0.7269(2) 0.12003(15) 0.77846(16) 0.0234(4) Uani 1 1 d . . .
H16A H 0.6294 0.1099 0.8228 0.035 Uiso 1 1 calc R . .
H16B H 0.8009 0.0921 0.8181 0.035 Uiso 1 1 calc R . .
H16C H 0.7506 0.0801 0.7179 0.035 Uiso 1 1 calc R . .
C17 C 0.87955(17) 0.25937(14) 0.68059(13) 0.0157(3) Uani 1 1 d . . .
H17A H 0.9122 0.2182 0.6203 0.024 Uiso 1 1 calc R . .
H17B H 0.9480 0.2344 0.7249 0.024 Uiso 1 1 calc R . .
H17C H 0.8773 0.3375 0.6567 0.024 Uiso 1 1 calc R . .
C18 C 0.49957(15) 0.30930(11) 0.49631(11) 0.0087(2) Uani 1 1 d . . .
C19 C 0.66054(16) 0.28903(12) 0.44938(10) 0.0093(2) Uani 1 1 d . . .
C20 C 0.85280(17) 0.14547(13) 0.36394(12) 0.0139(3) Uani 1 1 d . . .
C21 C 0.8487(2) 0.19731(15) 0.25437(12) 0.0198(3) Uani 1 1 d . . .
H21A H 0.7611 0.1839 0.2386 0.030 Uiso 1 1 calc R . .
H21B H 0.9373 0.1653 0.2046 0.030 Uiso 1 1 calc R . .
H21C H 0.8450 0.2763 0.2492 0.030 Uiso 1 1 calc R . .
C22 C 0.8547(2) 0.02314(14) 0.37591(15) 0.0217(3) Uani 1 1 d . . .
H22A H 0.8454 -0.0068 0.4490 0.032 Uiso 1 1 calc R . .
H22B H 0.9477 -0.0125 0.3330 0.032 Uiso 1 1 calc R . .
H22C H 0.7723 0.0099 0.3535 0.032 Uiso 1 1 calc R . .
C23 C 0.98043(18) 0.16857(16) 0.39697(14) 0.0216(3) Uani 1 1 d . . .
H23A H 0.9764 0.2478 0.3897 0.032 Uiso 1 1 calc R . .
H23B H 1.0736 0.1346 0.3528 0.032 Uiso 1 1 calc R . .
H23C H 0.9737 0.1382 0.4698 0.032 Uiso 1 1 calc R . .
C30 C 0.8418(2) 0.82738(17) 0.07161(14) 0.0236(4) Uani 1 1 d . . .
H30 H 0.7661 0.7927 0.1274 0.028 Uiso 1 1 calc R . .
Cl1 Cl 0.99624(6) 0.72529(5) 0.03390(5) 0.04027(13) Uani 1 1 d . . .
Cl2 Cl 0.88792(8) 0.92907(6) 0.12272(6) 0.05027(16) Uani 1 1 d . . .
Cl3 Cl 0.76569(6) 0.88195(5) -0.03388(4) 0.03738(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N1 1.9906(13) . ?
Rh1 C18 2.0050(14) . ?
Rh1 C10 2.0349(15) . ?
Rh1 O5 2.0788(11) . ?
Rh1 N5 2.1166(12) . ?
Rh1 N3 2.1906(13) . ?
N1 C1 1.331(2) . ?
N1 N2 1.3600(18) . ?
N2 C3 1.350(2) . ?
N2 B1 1.543(2) . ?
N3 C4 1.332(2) . ?
N3 N4 1.3605(17) . ?
N4 C6 1.346(2) . ?
N4 B1 1.536(2) . ?
N5 C7 1.3326(19) . ?
N5 N6 1.3583(17) . ?
N6 C9 1.347(2) . ?
N6 B1 1.540(2) . ?
O1 C13 1.2098(18) . ?
O2 C13 1.3514(18) . ?
O2 C14 1.4921(17) . ?
O3 C19 1.2197(18) . ?
O4 C19 1.3312(17) . ?
O4 C20 1.4870(18) . ?
O5 H5A 0.839(9) . ?
O5 H5B 0.835(9) . ?
B1 H1B 1.14(2) . ?
C1 C2 1.398(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.399(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.395(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.536(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.511(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C18 1.3507(19) . ?
C12 C13 1.4795(19) . ?
C14 C15 1.516(2) . ?
C14 C17 1.517(2) . ?
C14 C16 1.517(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.480(2) . ?
C20 C23 1.517(2) . ?
C20 C21 1.518(2) . ?
C20 C22 1.520(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 Cl2 1.745(2) . ?
C30 Cl3 1.7527(19) . ?
C30 Cl1 1.759(2) . ?
C30 H30 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
N1 Rh1 C18 92.65(5) . . ?
N1 Rh1 C10 92.45(6) . . ?
C18 Rh1 C10 81.19(6) . . ?
N1 Rh1 O5 174.71(5) . . ?
C18 Rh1 O5 92.59(5) . . ?
C10 Rh1 O5 87.64(5) . . ?
N1 Rh1 N5 87.63(5) . . ?
C18 Rh1 N5 175.15(5) . . ?
C10 Rh1 N5 93.97(5) . . ?
O5 Rh1 N5 87.09(5) . . ?
N1 Rh1 N3 88.26(5) . . ?
C18 Rh1 N3 100.29(5) . . ?
C10 Rh1 N3 178.34(5) . . ?
O5 Rh1 N3 91.51(5) . . ?
N5 Rh1 N3 84.56(5) . . ?
C1 N1 N2 107.66(13) . . ?
C1 N1 Rh1 133.48(11) . . ?
N2 N1 Rh1 118.85(10) . . ?
C3 N2 N1 108.70(14) . . ?
C3 N2 B1 129.60(14) . . ?
N1 N2 B1 121.56(12) . . ?
C4 N3 N4 106.70(12) . . ?
C4 N3 Rh1 136.38(10) . . ?
N4 N3 Rh1 116.63(10) . . ?
C6 N4 N3 109.68(13) . . ?
C6 N4 B1 130.77(13) . . ?
N3 N4 B1 119.43(12) . . ?
C7 N5 N6 107.03(12) . . ?
C7 N5 Rh1 134.66(10) . . ?
N6 N5 Rh1 118.26(9) . . ?
C9 N6 N5 109.55(13) . . ?
C9 N6 B1 131.13(13) . . ?
N5 N6 B1 119.30(12) . . ?
C13 O2 C14 120.27(11) . . ?
C19 O4 C20 122.12(12) . . ?
Rh1 O5 H5A 126.3(15) . . ?
Rh1 O5 H5B 117.5(15) . . ?
H5A O5 H5B 104(2) . . ?
N4 B1 N6 108.25(13) . . ?
N4 B1 N2 109.07(13) . . ?
N6 B1 N2 107.62(13) . . ?
N4 B1 H1B 112.1(12) . . ?
N6 B1 H1B 109.9(12) . . ?
N2 B1 H1B 109.8(12) . . ?
N1 C1 C2 109.72(16) . . ?
N1 C1 H1 125.1 . . ?
C2 C1 H1 125.1 . . ?
C3 C2 C1 104.97(15) . . ?
C3 C2 H2 127.5 . . ?
C1 C2 H2 127.5 . . ?
N2 C3 C2 108.94(15) . . ?
N2 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
N3 C4 C5 110.36(14) . . ?
N3 C4 H4 124.8 . . ?
C5 C4 H4 124.8 . . ?
C6 C5 C4 104.67(14) . . ?
C6 C5 H5 127.7 . . ?
C4 C5 H5 127.7 . . ?
N4 C6 C5 108.59(14) . . ?
N4 C6 H6 125.7 . . ?
C5 C6 H6 125.7 . . ?
N5 C7 C8 110.08(14) . . ?
N5 C7 H7 125.0 . . ?
C8 C7 H7 125.0 . . ?
C9 C8 C7 105.00(14) . . ?
C9 C8 H8 127.5 . . ?
C7 C8 H8 127.5 . . ?
N6 C9 C8 108.34(14) . . ?
N6 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
C11 C10 Rh1 109.77(10) . . ?
C11 C10 H10A 109.7 . . ?
Rh1 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
Rh1 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 108.32(12) . . ?
C12 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C18 C12 C13 127.07(13) . . ?
C18 C12 C11 115.95(12) . . ?
C13 C12 C11 116.93(12) . . ?
O1 C13 O2 122.83(13) . . ?
O1 C13 C12 123.16(14) . . ?
O2 C13 C12 114.00(12) . . ?
O2 C14 C15 110.13(12) . . ?
O2 C14 C17 102.55(11) . . ?
C15 C14 C17 110.38(13) . . ?
O2 C14 C16 110.16(12) . . ?
C15 C14 C16 112.80(15) . . ?
C17 C14 C16 110.34(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 C19 127.53(13) . . ?
C12 C18 Rh1 116.32(10) . . ?
C19 C18 Rh1 116.12(10) . . ?
O3 C19 O4 124.70(13) . . ?
O3 C19 C18 124.28(13) . . ?
O4 C19 C18 110.69(12) . . ?
O4 C20 C23 111.24(12) . . ?
O4 C20 C21 108.83(12) . . ?
C23 C20 C21 112.76(15) . . ?
O4 C20 C22 101.67(13) . . ?
C23 C20 C22 110.72(14) . . ?
C21 C20 C22 111.08(14) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Cl2 C30 Cl3 111.44(11) . . ?
Cl2 C30 Cl1 110.86(10) . . ?
Cl3 C30 Cl1 110.17(10) . . ?
Cl2 C30 H30 108.1 . . ?
Cl3 C30 H30 108.1 . . ?
Cl1 C30 H30 108.1 . . ?

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
C18 Rh1 N1 C1 39.96(16) . . . . ?
C10 Rh1 N1 C1 -41.33(16) . . . . ?
N5 Rh1 N1 C1 -135.20(16) . . . . ?
N3 Rh1 N1 C1 140.18(16) . . . . ?
C18 Rh1 N1 N2 -140.18(12) . . . . ?
C10 Rh1 N1 N2 138.53(12) . . . . ?
N5 Rh1 N1 N2 44.66(11) . . . . ?
N3 Rh1 N1 N2 -39.96(11) . . . . ?
C1 N1 N2 C3 0.20(19) . . . . ?
Rh1 N1 N2 C3 -179.69(11) . . . . ?
C1 N1 N2 B1 176.26(15) . . . . ?
Rh1 N1 N2 B1 -3.63(19) . . . . ?
N1 Rh1 N3 C4 -143.60(15) . . . . ?
C18 Rh1 N3 C4 -51.22(16) . . . . ?
O5 Rh1 N3 C4 41.68(15) . . . . ?
N5 Rh1 N3 C4 128.61(15) . . . . ?
N1 Rh1 N3 N4 43.57(11) . . . . ?
C18 Rh1 N3 N4 135.95(10) . . . . ?
O5 Rh1 N3 N4 -131.14(10) . . . . ?
N5 Rh1 N3 N4 -44.21(10) . . . . ?
C4 N3 N4 C6 -0.03(17) . . . . ?
Rh1 N3 N4 C6 174.81(10) . . . . ?
C4 N3 N4 B1 -176.39(13) . . . . ?
Rh1 N3 N4 B1 -1.55(17) . . . . ?
N1 Rh1 N5 C7 135.43(16) . . . . ?
C10 Rh1 N5 C7 43.14(16) . . . . ?
O5 Rh1 N5 C7 -44.29(15) . . . . ?
N3 Rh1 N5 C7 -136.09(16) . . . . ?
N1 Rh1 N5 N6 -41.53(11) . . . . ?
C10 Rh1 N5 N6 -133.83(11) . . . . ?
O5 Rh1 N5 N6 138.74(11) . . . . ?
N3 Rh1 N5 N6 46.94(11) . . . . ?
C7 N5 N6 C9 0.01(18) . . . . ?
Rh1 N5 N6 C9 177.76(11) . . . . ?
C7 N5 N6 B1 178.47(14) . . . . ?
Rh1 N5 N6 B1 -3.79(18) . . . . ?
C6 N4 B1 N6 -113.41(18) . . . . ?
N3 N4 B1 N6 62.06(17) . . . . ?
C6 N4 B1 N2 129.76(17) . . . . ?
N3 N4 B1 N2 -54.77(18) . . . . ?
C9 N6 B1 N4 118.28(18) . . . . ?
N5 N6 B1 N4 -59.78(18) . . . . ?
C9 N6 B1 N2 -123.96(18) . . . . ?
N5 N6 B1 N2 57.98(18) . . . . ?
C3 N2 B1 N4 -123.45(18) . . . . ?
N1 N2 B1 N4 61.39(18) . . . . ?
C3 N2 B1 N6 119.32(18) . . . . ?
N1 N2 B1 N6 -55.84(18) . . . . ?
N2 N1 C1 C2 -0.1(2) . . . . ?
Rh1 N1 C1 C2 179.78(13) . . . . ?
N1 C1 C2 C3 0.0(2) . . . . ?
N1 N2 C3 C2 -0.2(2) . . . . ?
B1 N2 C3 C2 -175.87(17) . . . . ?
C1 C2 C3 N2 0.2(2) . . . . ?
N4 N3 C4 C5 -0.04(17) . . . . ?
Rh1 N3 C4 C5 -173.35(11) . . . . ?
N3 C4 C5 C6 0.10(19) . . . . ?
N3 N4 C6 C5 0.09(19) . . . . ?
B1 N4 C6 C5 175.90(16) . . . . ?
C4 C5 C6 N4 -0.11(19) . . . . ?
N6 N5 C7 C8 -0.27(18) . . . . ?
Rh1 N5 C7 C8 -177.48(12) . . . . ?
N5 C7 C8 C9 0.4(2) . . . . ?
N5 N6 C9 C8 0.25(19) . . . . ?
B1 N6 C9 C8 -177.96(16) . . . . ?
C7 C8 C9 N6 -0.4(2) . . . . ?
N1 Rh1 C10 C11 117.76(11) . . . . ?
C18 Rh1 C10 C11 25.46(10) . . . . ?
O5 Rh1 C10 C11 -67.53(11) . . . . ?
N5 Rh1 C10 C11 -154.45(11) . . . . ?
Rh1 C10 C11 C12 -29.88(15) . . . . ?
C10 C11 C12 C18 17.89(18) . . . . ?
C10 C11 C12 C13 -159.66(13) . . . . ?
C14 O2 C13 O1 7.3(2) . . . . ?
C14 O2 C13 C12 -173.78(12) . . . . ?
C18 C12 C13 O1 -163.29(16) . . . . ?
C11 C12 C13 O1 14.0(2) . . . . ?
C18 C12 C13 O2 17.8(2) . . . . ?
C11 C12 C13 O2 -164.96(13) . . . . ?
C13 O2 C14 C15 -67.85(17) . . . . ?
C13 O2 C14 C17 174.66(12) . . . . ?
C13 O2 C14 C16 57.20(17) . . . . ?
C13 C12 C18 C19 2.7(2) . . . . ?
C11 C12 C18 C19 -174.61(14) . . . . ?
C13 C12 C18 Rh1 -179.58(11) . . . . ?
C11 C12 C18 Rh1 3.15(17) . . . . ?
N1 Rh1 C18 C12 -108.82(11) . . . . ?
C10 Rh1 C18 C12 -16.75(11) . . . . ?
O5 Rh1 C18 C12 70.46(11) . . . . ?
N3 Rh1 C18 C12 162.47(11) . . . . ?
N1 Rh1 C18 C19 69.21(11) . . . . ?
C10 Rh1 C18 C19 161.28(11) . . . . ?
O5 Rh1 C18 C19 -111.51(10) . . . . ?
N3 Rh1 C18 C19 -19.51(11) . . . . ?
C20 O4 C19 O3 -12.8(2) . . . . ?
C20 O4 C19 C18 160.78(12) . . . . ?
C12 C18 C19 O3 -100.93(19) . . . . ?
Rh1 C18 C19 O3 81.30(16) . . . . ?
C12 C18 C19 O4 85.41(17) . . . . ?
Rh1 C18 C19 O4 -92.36(12) . . . . ?
C19 O4 C20 C23 63.67(18) . . . . ?
C19 O4 C20 C21 -61.15(17) . . . . ?
C19 O4 C20 C22 -178.43(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O3 0.839(9) 1.870(14) 2.6314(15) 150(2) 2_666
O5 H5B O2 0.835(9) 2.073(12) 2.8608(15) 157(2) 2_666

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        30.64
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.082
_exptl_crystal_recrystallization_method 
'Slow evaporation from hexane/diethyl ether'
