# 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_compnd_8
_database_code_depnum_ccdc_archive 'CCDC 1035865'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H56 Cl N4 Rh, 0.5(C6 H14)'
_chemical_formula_sum            'C45 H63 Cl N4 Rh'
_chemical_formula_weight         798.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1180 0.9190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   10.1831(4)
_cell_length_b                   20.6299(9)
_cell_length_c                   19.8046(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3730(10)
_cell_angle_gamma                90.00
_cell_volume                     4159.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    524
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      29.41

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1692
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8339
_exptl_absorpt_correction_T_max  0.9391
_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 ?
_diffrn_reflns_number            48965
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         30.55
_reflns_number_total             11930
_reflns_number_gt                9367
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_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. 

 All the hydrogen atoms for the non disordered atoms of the metal complex
 have been included from observed positions and refined as free isotropic atoms.

 Two atoms of the cyclooctene have been observed disordered and were modeled
 with two positions for the carbon atoms with two complementary occupancy
 factors (0.759 and 0.241(8)). Hydrogens for these disordered atoms have been 
 included only for the higher occupancy atoms.

 Half a molecule of hexane has also been observed in the asymmetric unit.
 Hydrogens were included in calculated positions and refined riding on their
 carbon atoms.

;

_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)+(0.0410P)²+1.6354P] 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         11930
_refine_ls_number_parameters     704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.008
_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 0.316597(14) 0.161675(7) 0.195327(7) 0.01662(5) Uani 1 1 d . . .
Cl Cl 0.50502(5) 0.10981(2) 0.24545(3) 0.02503(10) Uani 1 1 d . . .
N1 N 0.17988(15) 0.05483(7) 0.26608(8) 0.0181(3) Uani 1 1 d . . .
N2 N 0.16993(15) 0.14069(8) 0.32732(8) 0.0182(3) Uani 1 1 d . . .
N3 N 0.45674(15) 0.18703(8) 0.12147(8) 0.0204(3) Uani 1 1 d . . .
N4 N 0.3574(2) 0.03646(10) -0.04932(10) 0.0420(5) Uani 1 1 d . . .
C1 C 0.20854(17) 0.12000(9) 0.26513(9) 0.0165(3) Uani 1 1 d . . .
C2 C 0.1288(2) 0.03643(10) 0.32752(10) 0.0233(4) Uani 1 1 d . . .
H2 H 0.102(2) -0.0061(12) 0.3359(11) 0.027(6) Uiso 1 1 d . . .
C3 C 0.1231(2) 0.08976(10) 0.36572(10) 0.0230(4) Uani 1 1 d . . .
H3 H 0.096(2) 0.0940(11) 0.4104(12) 0.026(6) Uiso 1 1 d . . .
C4 C 0.18361(18) 0.01276(9) 0.20778(9) 0.0189(4) Uani 1 1 d . . .
C5 C 0.08014(19) 0.01747(9) 0.15969(10) 0.0209(4) Uani 1 1 d . . .
C6 C 0.0889(2) -0.02072(10) 0.10179(10) 0.0259(4) Uani 1 1 d . . .
H6 H 0.022(2) -0.0172(12) 0.0690(13) 0.035(7) Uiso 1 1 d . . .
C7 C 0.1918(2) -0.06337(11) 0.09375(11) 0.0296(5) Uani 1 1 d . . .
H7 H 0.200(3) -0.0898(14) 0.0542(14) 0.048(8) Uiso 1 1 d . . .
C8 C 0.2876(2) -0.06996(10) 0.14389(11) 0.0273(4) Uani 1 1 d . . .
H8 H 0.356(2) -0.0978(12) 0.1368(12) 0.030(6) Uiso 1 1 d . . .
C9 C 0.28621(19) -0.03245(9) 0.20244(10) 0.0220(4) Uani 1 1 d . . .
C10 C -0.0416(2) 0.05781(10) 0.17206(11) 0.0249(4) Uani 1 1 d . . .
H10 H -0.014(2) 0.0948(11) 0.1992(12) 0.026(6) Uiso 1 1 d . . .
C11 C -0.1097(3) 0.08284(13) 0.10737(14) 0.0367(6) Uani 1 1 d . . .
H11B H -0.175(3) 0.1123(14) 0.1189(13) 0.043(8) Uiso 1 1 d . . .
H11C H -0.154(3) 0.0492(14) 0.0825(14) 0.044(7) Uiso 1 1 d . . .
H11A H -0.049(3) 0.1052(13) 0.0784(14) 0.041(7) Uiso 1 1 d . . .
C12 C -0.1402(2) 0.01875(13) 0.21335(14) 0.0343(5) Uani 1 1 d . . .
H12B H -0.172(2) -0.0181(13) 0.1881(12) 0.032(7) Uiso 1 1 d . . .
H12C H -0.216(3) 0.0468(13) 0.2211(13) 0.039(7) Uiso 1 1 d . . .
H12A H -0.105(3) 0.0051(13) 0.2552(14) 0.039(7) Uiso 1 1 d . . .
C13 C 0.3880(2) -0.04328(10) 0.25868(11) 0.0260(4) Uani 1 1 d . . .
H13 H 0.393(2) -0.0059(11) 0.2867(11) 0.018(5) Uiso 1 1 d . . .
C14 C 0.3471(3) -0.10073(12) 0.30209(14) 0.0363(5) Uani 1 1 d . . .
H14A H 0.405(3) -0.1067(14) 0.3387(15) 0.052(8) Uiso 1 1 d . . .
H14B H 0.345(3) -0.1393(16) 0.2749(15) 0.052(8) Uiso 1 1 d . . .
H14C H 0.261(3) -0.0957(12) 0.3216(13) 0.036(7) Uiso 1 1 d . . .
C15 C 0.5260(2) -0.05434(13) 0.23221(15) 0.0343(5) Uani 1 1 d . . .
H15A H 0.534(2) -0.0944(13) 0.2076(13) 0.039(7) Uiso 1 1 d . . .
H15B H 0.548(3) -0.0220(14) 0.1991(14) 0.043(8) Uiso 1 1 d . . .
H15C H 0.581(3) -0.0545(13) 0.2682(14) 0.041(7) Uiso 1 1 d . . .
C16 C 0.15187(18) 0.20775(9) 0.34632(9) 0.0195(4) Uani 1 1 d . . .
C17 C 0.0246(2) 0.23321(10) 0.33973(10) 0.0236(4) Uani 1 1 d . . .
C18 C 0.0085(2) 0.29863(11) 0.35589(11) 0.0297(5) Uani 1 1 d . . .
H18 H -0.080(2) 0.3162(12) 0.3515(12) 0.032(6) Uiso 1 1 d . . .
C19 C 0.1137(2) 0.33594(11) 0.37709(12) 0.0324(5) Uani 1 1 d . . .
H19 H 0.100(2) 0.3798(13) 0.3872(12) 0.036(7) Uiso 1 1 d . . .
C20 C 0.2377(2) 0.30921(11) 0.38346(11) 0.0297(5) Uani 1 1 d . . .
H20 H 0.306(3) 0.3335(12) 0.3981(13) 0.038(7) Uiso 1 1 d . . .
C21 C 0.26020(19) 0.24413(10) 0.36841(10) 0.0224(4) Uani 1 1 d . . .
C22 C -0.0928(2) 0.19291(11) 0.31652(11) 0.0271(4) Uani 1 1 d . . .
H22 H -0.062(2) 0.1532(11) 0.2990(12) 0.025(6) Uiso 1 1 d . . .
C23 C -0.1790(2) 0.17678(15) 0.37631(13) 0.0386(6) Uani 1 1 d . . .
H23A H -0.259(3) 0.1511(13) 0.3628(14) 0.044(8) Uiso 1 1 d . . .
H23B H -0.214(3) 0.2127(14) 0.3957(14) 0.044(8) Uiso 1 1 d . . .
H23C H -0.132(3) 0.1528(14) 0.4105(15) 0.053(9) Uiso 1 1 d . . .
C24 C -0.1730(2) 0.22479(16) 0.25932(13) 0.0382(6) Uani 1 1 d . . .
H24A H -0.205(3) 0.2635(14) 0.2737(13) 0.041(8) Uiso 1 1 d . . .
H24B H -0.247(3) 0.1984(14) 0.2441(14) 0.050(8) Uiso 1 1 d . . .
H24C H -0.120(3) 0.2343(14) 0.2199(15) 0.051(8) Uiso 1 1 d . . .
C25 C 0.39556(19) 0.21451(11) 0.37548(11) 0.0254(4) Uani 1 1 d . . .
H25 H 0.402(2) 0.1787(11) 0.3475(12) 0.024(6) Uiso 1 1 d . . .
C26 C 0.5011(2) 0.26072(14) 0.35165(15) 0.0393(6) Uani 1 1 d . . .
H26A H 0.479(3) 0.2752(15) 0.3071(17) 0.063(10) Uiso 1 1 d . . .
H26B H 0.584(3) 0.2374(13) 0.3521(13) 0.041(7) Uiso 1 1 d . . .
H26C H 0.506(3) 0.2993(14) 0.3786(14) 0.048(8) Uiso 1 1 d . . .
C27 C 0.4238(3) 0.19213(14) 0.44776(13) 0.0371(5) Uani 1 1 d . . .
H27A H 0.420(3) 0.2270(15) 0.4796(15) 0.057(9) Uiso 1 1 d . . .
H27B H 0.517(3) 0.1708(13) 0.4500(14) 0.049(8) Uiso 1 1 d . . .
H27C H 0.361(3) 0.1600(13) 0.4619(15) 0.047(8) Uiso 1 1 d . . .
C28 C 0.5394(2) 0.23734(10) 0.12875(11) 0.0246(4) Uani 1 1 d . . .
H28 H 0.522(2) 0.2650(10) 0.1628(11) 0.015(5) Uiso 1 1 d . . .
C29 C 0.6443(2) 0.24775(11) 0.08726(11) 0.0277(4) Uani 1 1 d . . .
H29 H 0.695(2) 0.2822(12) 0.0947(11) 0.026(6) Uiso 1 1 d . . .
C30 C 0.6656(2) 0.20456(11) 0.03544(11) 0.0289(5) Uani 1 1 d . . .
H30 H 0.741(2) 0.2095(12) 0.0048(12) 0.034(6) Uiso 1 1 d . . .
C31 C 0.5835(2) 0.15170(11) 0.02832(11) 0.0256(4) Uani 1 1 d . . .
H31 H 0.596(2) 0.1208(11) -0.0042(11) 0.021(5) Uiso 1 1 d . . .
C32 C 0.48100(19) 0.14360(10) 0.07252(10) 0.0211(4) Uani 1 1 d . . .
C33 C 0.3973(2) 0.08334(10) 0.07135(11) 0.0241(4) Uani 1 1 d . . .
H33A H 0.317(2) 0.0916(11) 0.0905(11) 0.026(6) Uiso 1 1 d . . .
H33B H 0.440(2) 0.0505(13) 0.0988(13) 0.039(7) Uiso 1 1 d . . .
C34 C 0.3747(2) 0.05679(10) 0.00354(11) 0.0275(4) Uani 1 1 d . . .
C35 C 0.15333(19) 0.20025(10) 0.13855(10) 0.0215(4) Uani 1 1 d . . .
H35 H 0.079(3) 0.1786(13) 0.1483(13) 0.038(7) Uiso 1 1 d . . .
C36 C 0.1975(2) 0.24495(10) 0.18733(10) 0.0229(4) Uani 1 1 d . . .
H36 H 0.158(2) 0.2477(12) 0.2275(12) 0.031(6) Uiso 1 1 d . . .
C37 C 0.2605(2) 0.30869(11) 0.17000(12) 0.0307(5) Uani 1 1 d . A .
H37A H 0.326(3) 0.3208(14) 0.2066(14) 0.045(8) Uiso 1 1 d . . .
H37B H 0.305(2) 0.3051(12) 0.1294(12) 0.026(6) Uiso 1 1 d . . .
C38 C 0.1585(3) 0.36324(13) 0.16515(15) 0.0410(6) Uani 1 1 d . . .
H38A H 0.120(3) 0.3688(15) 0.2069(16) 0.058(9) Uiso 1 1 d . . .
H38B H 0.201(3) 0.4015(14) 0.1512(13) 0.043(8) Uiso 1 1 d . . .
C39A C 0.0376(4) 0.34851(16) 0.12357(19) 0.0355(10) Uani 0.759(8) 1 d P A 1
H39A H -0.017(3) 0.3158(18) 0.1411(17) 0.038(10) Uiso 0.759(8) 1 d P A 1
H39B H -0.015(4) 0.3916(18) 0.1196(18) 0.048(10) Uiso 0.759(8) 1 d P A 1
C40A C 0.0634(4) 0.32769(16) 0.05070(17) 0.0322(10) Uani 0.759(8) 1 d P A 1
H40A H 0.143(4) 0.3424(16) 0.0376(18) 0.033(9) Uiso 0.759(8) 1 d P A 1
H40B H -0.004(3) 0.3476(16) 0.0199(17) 0.036(9) Uiso 0.759(8) 1 d P A 1
C39B C 0.0913(12) 0.3617(5) 0.0867(6) 0.037(3) Uani 0.241(8) 1 d P A 2
H39C H 0.0457 0.4035 0.0785 0.045 Uiso 0.241(8) 1 calc PR A 2
H39D H 0.1632 0.3587 0.0541 0.045 Uiso 0.241(8) 1 calc PR A 2
C40B C -0.0045(11) 0.3078(6) 0.0719(5) 0.038(3) Uani 0.241(8) 1 d P A 2
H40C H -0.0380 0.2913 0.1151 0.045 Uiso 0.241(8) 1 calc PR A 2
H40D H -0.0801 0.3256 0.0456 0.045 Uiso 0.241(8) 1 calc PR A 2
C42 C 0.0507(2) 0.25388(13) 0.03464(12) 0.0339(5) Uani 1 1 d . . .
H42A H 0.051(3) 0.2514(13) -0.0126(15) 0.046(8) Uiso 1 1 d . . .
H42B H -0.029(3) 0.2336(14) 0.0440(14) 0.050(8) Uiso 1 1 d . . .
C43 C 0.1630(2) 0.21169(11) 0.06367(11) 0.0266(4) Uani 1 1 d . A .
H43A H 0.156(3) 0.1699(13) 0.0408(14) 0.040(7) Uiso 1 1 d . . .
H43B H 0.243(3) 0.2323(13) 0.0524(13) 0.038(7) Uiso 1 1 d . . .
C51 C 0.4274(6) 0.9947(3) 0.4930(4) 0.158(3) Uani 1 1 d . . 3
H51A H 0.3940 1.0290 0.4621 0.190 Uiso 1 1 calc R . 3
H51B H 0.4146 0.9524 0.4701 0.190 Uiso 1 1 calc R . 3
C52 C 0.3531(9) 0.9956(3) 0.5542(4) 0.180(3) Uani 1 1 d . B 3
H52A H 0.3639 1.0377 0.5776 0.216 Uiso 1 1 calc R B 3
H52B H 0.3833 0.9607 0.5852 0.216 Uiso 1 1 calc R B 3
C53 C 0.2017(7) 0.9844(3) 0.5316(3) 0.149(3) Uani 1 1 d . B 3
H53A H 0.1671 1.0240 0.5102 0.223 Uiso 1 1 calc R B 3
H53B H 0.1503 0.9742 0.5714 0.223 Uiso 1 1 calc R B 3
H53C H 0.1957 0.9484 0.4993 0.223 Uiso 1 1 calc R B 3


_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 C1 1.9835(18) . ?
Rh C36 2.1066(19) . ?
Rh N3 2.1329(16) . ?
Rh C35 2.1383(19) . ?
Rh Cl 2.3917(5) . ?
N1 C1 1.376(2) . ?
N1 C2 1.387(2) . ?
N1 C4 1.446(2) . ?
N2 C1 1.370(2) . ?
N2 C3 1.388(3) . ?
N2 C16 1.447(2) . ?
N3 C28 1.342(3) . ?
N3 C32 1.347(3) . ?
N4 C34 1.138(3) . ?
C2 C3 1.337(3) . ?
C2 H2 0.93(2) . ?
C3 H3 0.94(2) . ?
C4 C9 1.406(3) . ?
C4 C5 1.407(3) . ?
C5 C6 1.396(3) . ?
C5 C10 1.518(3) . ?
C6 C7 1.380(3) . ?
C6 H6 0.93(3) . ?
C7 C8 1.382(3) . ?
C7 H7 0.96(3) . ?
C8 C9 1.394(3) . ?
C8 H8 0.92(2) . ?
C9 C13 1.520(3) . ?
C10 C11 1.531(3) . ?
C10 C12 1.537(3) . ?
C10 H10 0.97(2) . ?
C11 H11B 0.93(3) . ?
C11 H11C 0.96(3) . ?
C11 H11A 0.97(3) . ?
C12 H12B 0.96(3) . ?
C12 H12C 0.98(3) . ?
C12 H12A 0.94(3) . ?
C13 C14 1.528(3) . ?
C13 C15 1.529(3) . ?
C13 H13 0.95(2) . ?
C14 H14A 0.93(3) . ?
C14 H14B 0.96(3) . ?
C14 H14C 0.97(3) . ?
C15 H15A 0.96(3) . ?
C15 H15B 0.96(3) . ?
C15 H15C 0.90(3) . ?
C16 C21 1.396(3) . ?
C16 C17 1.402(3) . ?
C17 C18 1.397(3) . ?
C17 C22 1.518(3) . ?
C18 C19 1.377(3) . ?
C18 H18 0.97(3) . ?
C19 C20 1.381(3) . ?
C19 H19 0.94(3) . ?
C20 C21 1.395(3) . ?
C20 H20 0.90(3) . ?
C21 C25 1.511(3) . ?
C22 C23 1.528(3) . ?
C22 C24 1.529(3) . ?
C22 H22 0.95(2) . ?
C23 H23A 1.00(3) . ?
C23 H23B 0.91(3) . ?
C23 H23C 0.96(3) . ?
C24 H24A 0.91(3) . ?
C24 H24B 0.98(3) . ?
C24 H24C 0.98(3) . ?
C25 C26 1.520(3) . ?
C25 C27 1.525(3) . ?
C25 H25 0.93(2) . ?
C26 H26A 0.95(3) . ?
C26 H26B 0.97(3) . ?
C26 H26C 0.96(3) . ?
C27 H27A 0.96(3) . ?
C27 H27B 1.05(3) . ?
C27 H27C 0.97(3) . ?
C28 C29 1.380(3) . ?
C28 H28 0.90(2) . ?
C29 C30 1.380(3) . ?
C29 H29 0.89(2) . ?
C30 C31 1.380(3) . ?
C30 H30 0.99(2) . ?
C31 C32 1.388(3) . ?
C31 H31 0.92(2) . ?
C32 C33 1.507(3) . ?
C33 C34 1.463(3) . ?
C33 H33A 0.92(2) . ?
C33 H33B 0.97(3) . ?
C35 C36 1.402(3) . ?
C35 C43 1.507(3) . ?
C35 H35 0.91(3) . ?
C36 C37 1.506(3) . ?
C36 H36 0.90(2) . ?
C37 C38 1.533(3) . ?
C37 H37A 1.00(3) . ?
C37 H37B 0.93(2) . ?
C38 C39A 1.495(4) . ?
C38 C39B 1.683(12) . ?
C38 H38A 0.93(3) . ?
C38 H38B 0.95(3) . ?
C39A C40A 1.534(5) . ?
C39A H39A 0.94(4) . ?
C39A H39B 1.04(4) . ?
C40A C42 1.560(4) . ?
C40A H40A 0.91(4) . ?
C40A H40B 1.00(3) . ?
C39B C40B 1.503(18) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C42 1.456(11) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C42 C43 1.537(3) . ?
C42 H42A 0.94(3) . ?
C42 H42B 0.93(3) . ?
C43 H43A 0.98(3) . ?
C43 H43B 0.95(3) . ?
C51 C52 1.444(9) . ?
C51 C51 1.513(14) 3_676 ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.612(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
C1 Rh C36 94.47(8) . . ?
C1 Rh N3 167.35(7) . . ?
C36 Rh N3 98.15(7) . . ?
C1 Rh C35 95.19(7) . . ?
C36 Rh C35 38.56(8) . . ?
N3 Rh C35 94.17(7) . . ?
C1 Rh Cl 88.27(5) . . ?
C36 Rh Cl 148.28(6) . . ?
N3 Rh Cl 81.43(4) . . ?
C35 Rh Cl 172.16(6) . . ?
C1 N1 C2 111.31(16) . . ?
C1 N1 C4 124.47(15) . . ?
C2 N1 C4 123.63(16) . . ?
C1 N2 C3 111.49(16) . . ?
C1 N2 C16 124.95(16) . . ?
C3 N2 C16 122.27(16) . . ?
C28 N3 C32 117.81(17) . . ?
C28 N3 Rh 122.96(14) . . ?
C32 N3 Rh 117.88(13) . . ?
N2 C1 N1 103.10(15) . . ?
N2 C1 Rh 131.87(13) . . ?
N1 C1 Rh 123.68(13) . . ?
C3 C2 N1 107.07(18) . . ?
C3 C2 H2 130.9(14) . . ?
N1 C2 H2 122.0(14) . . ?
C2 C3 N2 107.00(17) . . ?
C2 C3 H3 129.0(14) . . ?
N2 C3 H3 124.0(14) . . ?
C9 C4 C5 122.72(17) . . ?
C9 C4 N1 119.47(16) . . ?
C5 C4 N1 117.76(16) . . ?
C6 C5 C4 117.10(18) . . ?
C6 C5 C10 120.70(18) . . ?
C4 C5 C10 122.01(17) . . ?
C7 C6 C5 121.22(19) . . ?
C7 C6 H6 120.9(15) . . ?
C5 C6 H6 117.9(16) . . ?
C6 C7 C8 120.3(2) . . ?
C6 C7 H7 122.3(16) . . ?
C8 C7 H7 117.4(16) . . ?
C7 C8 C9 121.5(2) . . ?
C7 C8 H8 118.6(15) . . ?
C9 C8 H8 119.8(15) . . ?
C8 C9 C4 116.93(18) . . ?
C8 C9 C13 120.51(18) . . ?
C4 C9 C13 122.49(18) . . ?
C5 C10 C11 113.86(19) . . ?
C5 C10 C12 110.15(17) . . ?
C11 C10 C12 109.51(19) . . ?
C5 C10 H10 107.3(13) . . ?
C11 C10 H10 108.5(14) . . ?
C12 C10 H10 107.4(14) . . ?
C10 C11 H11B 108.9(17) . . ?
C10 C11 H11C 112.6(16) . . ?
H11B C11 H11C 106(2) . . ?
C10 C11 H11A 111.9(16) . . ?
H11B C11 H11A 108(2) . . ?
H11C C11 H11A 110(2) . . ?
C10 C12 H12B 110.5(14) . . ?
C10 C12 H12C 107.3(15) . . ?
H12B C12 H12C 107(2) . . ?
C10 C12 H12A 112.6(16) . . ?
H12B C12 H12A 110(2) . . ?
H12C C12 H12A 109(2) . . ?
C9 C13 C14 109.64(18) . . ?
C9 C13 C15 112.77(19) . . ?
C14 C13 C15 110.02(19) . . ?
C9 C13 H13 109.6(13) . . ?
C14 C13 H13 108.2(13) . . ?
C15 C13 H13 106.4(13) . . ?
C13 C14 H14A 111.6(18) . . ?
C13 C14 H14B 109.2(18) . . ?
H14A C14 H14B 109(2) . . ?
C13 C14 H14C 113.7(15) . . ?
H14A C14 H14C 105(2) . . ?
H14B C14 H14C 108(2) . . ?
C13 C15 H15A 112.9(15) . . ?
C13 C15 H15B 110.9(16) . . ?
H15A C15 H15B 103(2) . . ?
C13 C15 H15C 107.1(17) . . ?
H15A C15 H15C 110(2) . . ?
H15B C15 H15C 113(2) . . ?
C21 C16 C17 123.35(18) . . ?
C21 C16 N2 119.43(16) . . ?
C17 C16 N2 117.20(17) . . ?
C18 C17 C16 116.98(19) . . ?
C18 C17 C22 120.17(18) . . ?
C16 C17 C22 122.85(18) . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 122.1(15) . . ?
C17 C18 H18 116.9(15) . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 118.9(16) . . ?
C20 C19 H19 120.6(16) . . ?
C19 C20 C21 121.2(2) . . ?
C19 C20 H20 120.3(17) . . ?
C21 C20 H20 118.4(17) . . ?
C20 C21 C16 116.87(19) . . ?
C20 C21 C25 121.54(19) . . ?
C16 C21 C25 121.59(17) . . ?
C17 C22 C23 110.34(19) . . ?
C17 C22 C24 113.0(2) . . ?
C23 C22 C24 111.17(19) . . ?
C17 C22 H22 108.4(14) . . ?
C23 C22 H22 107.5(14) . . ?
C24 C22 H22 106.1(14) . . ?
C22 C23 H23A 112.7(16) . . ?
C22 C23 H23B 112.7(18) . . ?
H23A C23 H23B 103(2) . . ?
C22 C23 H23C 111.8(18) . . ?
H23A C23 H23C 108(2) . . ?
H23B C23 H23C 108(2) . . ?
C22 C24 H24A 109.5(17) . . ?
C22 C24 H24B 112.7(17) . . ?
H24A C24 H24B 108(2) . . ?
C22 C24 H24C 112.4(17) . . ?
H24A C24 H24C 106(2) . . ?
H24B C24 H24C 108(2) . . ?
C21 C25 C26 111.56(19) . . ?
C21 C25 C27 111.15(18) . . ?
C26 C25 C27 111.2(2) . . ?
C21 C25 H25 109.9(14) . . ?
C26 C25 H25 104.9(14) . . ?
C27 C25 H25 107.9(14) . . ?
C25 C26 H26A 109.5(19) . . ?
C25 C26 H26B 107.8(16) . . ?
H26A C26 H26B 110(2) . . ?
C25 C26 H26C 112.1(17) . . ?
H26A C26 H26C 105(2) . . ?
H26B C26 H26C 112(2) . . ?
C25 C27 H27A 112.4(18) . . ?
C25 C27 H27B 108.6(16) . . ?
H27A C27 H27B 110(2) . . ?
C25 C27 H27C 111.5(17) . . ?
H27A C27 H27C 106(2) . . ?
H27B C27 H27C 108(2) . . ?
N3 C28 C29 123.3(2) . . ?
N3 C28 H28 116.1(13) . . ?
C29 C28 H28 120.6(13) . . ?
C30 C29 C28 118.7(2) . . ?
C30 C29 H29 122.7(15) . . ?
C28 C29 H29 118.6(15) . . ?
C31 C30 C29 118.71(19) . . ?
C31 C30 H30 119.5(14) . . ?
C29 C30 H30 121.7(14) . . ?
C30 C31 C32 119.6(2) . . ?
C30 C31 H31 121.9(14) . . ?
C32 C31 H31 118.4(14) . . ?
N3 C32 C31 121.82(19) . . ?
N3 C32 C33 116.51(17) . . ?
C31 C32 C33 121.52(18) . . ?
C34 C33 C32 113.54(18) . . ?
C34 C33 H33A 109.1(14) . . ?
C32 C33 H33A 110.1(15) . . ?
C34 C33 H33B 108.2(15) . . ?
C32 C33 H33B 108.8(15) . . ?
H33A C33 H33B 107(2) . . ?
N4 C34 C33 179.6(3) . . ?
C36 C35 C43 123.21(19) . . ?
C36 C35 Rh 69.50(11) . . ?
C43 C35 Rh 120.51(14) . . ?
C36 C35 H35 115.7(17) . . ?
C43 C35 H35 111.2(16) . . ?
Rh C35 H35 110.5(16) . . ?
C35 C36 C37 123.27(19) . . ?
C35 C36 Rh 71.94(11) . . ?
C37 C36 Rh 118.79(15) . . ?
C35 C36 H36 120.5(16) . . ?
C37 C36 H36 110.3(16) . . ?
Rh C36 H36 104.7(15) . . ?
C36 C37 C38 111.3(2) . . ?
C36 C37 H37A 109.3(16) . . ?
C38 C37 H37A 107.4(16) . . ?
C36 C37 H37B 110.2(15) . . ?
C38 C37 H37B 110.2(15) . . ?
H37A C37 H37B 108(2) . . ?
C39A C38 C37 115.6(2) . . ?
C37 C38 C39B 107.7(4) . . ?
C39A C38 H38A 99.0(19) . . ?
C37 C38 H38A 109.5(19) . . ?
C39B C38 H38A 131(2) . . ?
C39A C38 H38B 112.9(16) . . ?
C37 C38 H38B 108.2(17) . . ?
C39B C38 H38B 85.8(17) . . ?
H38A C38 H38B 111(3) . . ?
C38 C39A C40A 114.7(3) . . ?
C38 C39A H39A 115(2) . . ?
C40A C39A H39A 105(2) . . ?
C38 C39A H39B 107(2) . . ?
C40A C39A H39B 106(2) . . ?
H39A C39A H39B 109(3) . . ?
C39A C40A C42 116.7(3) . . ?
C39A C40A H40A 110(2) . . ?
C42 C40A H40A 110(2) . . ?
C39A C40A H40B 109.1(19) . . ?
C42 C40A H40B 102.9(19) . . ?
H40A C40A H40B 107(3) . . ?
C40B C39B C38 116.2(9) . . ?
C40B C39B H39B 84.9(17) . . ?
C38 C39B H39B 82.3(16) . . ?
C40B C39B H40A 84(2) . . ?
C38 C39B H40A 125.8(19) . . ?
H39B C39B H40A 152(2) . . ?
C40B C39B H39C 108.2 . . ?
C38 C39B H39C 108.2 . . ?
H39B C39B H39C 48.5 . . ?
H40A C39B H39C 111.9 . . ?
C40B C39B H39D 108.2 . . ?
C38 C39B H39D 108.2 . . ?
H39B C39B H39D 155.8 . . ?
H39C C39B H39D 107.4 . . ?
C42 C40B C39B 114.1(10) . . ?
C42 C40B H39A 129.5(17) . . ?
C39B C40B H39A 78.1(17) . . ?
C42 C40B H40B 94.2(16) . . ?
C39B C40B H40B 71.3(16) . . ?
H39A C40B H40B 134(2) . . ?
C42 C40B H40C 108.7 . . ?
C39B C40B H40C 108.7 . . ?
H40B C40B H40C 153.8 . . ?
C42 C40B H40D 108.7 . . ?
C39B C40B H40D 108.7 . . ?
H39A C40B H40D 112.9 . . ?
H40B C40B H40D 51.1 . . ?
H40C C40B H40D 107.6 . . ?
C40B C42 C43 122.4(4) . . ?
C43 C42 C40A 114.8(2) . . ?
C40B C42 H42A 124.0(18) . . ?
C43 C42 H42A 108.7(17) . . ?
C40A C42 H42A 104.7(17) . . ?
C40B C42 H42B 84.0(18) . . ?
C43 C42 H42B 108.1(18) . . ?
C40A C42 H42B 117.8(18) . . ?
H42A C42 H42B 102(2) . . ?
C35 C43 C42 113.04(18) . . ?
C35 C43 H43A 108.3(16) . . ?
C42 C43 H43A 106.4(16) . . ?
C35 C43 H43B 112.2(15) . . ?
C42 C43 H43B 107.1(16) . . ?
H43A C43 H43B 110(2) . . ?
C52 C51 C51 111.9(9) . 3_676 ?
C52 C51 H51A 109.2 . . ?
C51 C51 H51A 109.2 3_676 . ?
C52 C51 H51B 109.2 . . ?
C51 C51 H51B 109.2 3_676 . ?
H51A C51 H51B 107.9 . . ?
C51 C52 C53 106.4(7) . . ?
C51 C52 H52A 110.5 . . ?
C53 C52 H52A 110.5 . . ?
C51 C52 H52B 110.5 . . ?
C53 C52 H52B 110.5 . . ?
H52A C52 H52B 108.6 . . ?

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
C1 Rh N3 C28 -118.1(3) . . . . ?
C36 Rh N3 C28 65.71(16) . . . . ?
C35 Rh N3 C28 104.31(16) . . . . ?
Cl Rh N3 C28 -82.22(15) . . . . ?
C1 Rh N3 C32 48.4(4) . . . . ?
C36 Rh N3 C32 -127.86(14) . . . . ?
C35 Rh N3 C32 -89.27(15) . . . . ?
Cl Rh N3 C32 84.20(13) . . . . ?
C3 N2 C1 N1 1.75(19) . . . . ?
C16 N2 C1 N1 -165.45(16) . . . . ?
C3 N2 C1 Rh -164.93(14) . . . . ?
C16 N2 C1 Rh 27.9(3) . . . . ?
C2 N1 C1 N2 -1.54(19) . . . . ?
C4 N1 C1 N2 169.86(16) . . . . ?
C2 N1 C1 Rh 166.56(13) . . . . ?
C4 N1 C1 Rh -22.0(2) . . . . ?
C36 Rh C1 N2 -55.95(18) . . . . ?
N3 Rh C1 N2 127.8(3) . . . . ?
C35 Rh C1 N2 -94.65(17) . . . . ?
Cl Rh C1 N2 92.40(17) . . . . ?
C36 Rh C1 N1 139.70(15) . . . . ?
N3 Rh C1 N1 -36.6(4) . . . . ?
C35 Rh C1 N1 101.00(15) . . . . ?
Cl Rh C1 N1 -71.95(14) . . . . ?
C1 N1 C2 C3 0.8(2) . . . . ?
C4 N1 C2 C3 -170.70(17) . . . . ?
N1 C2 C3 N2 0.3(2) . . . . ?
C1 N2 C3 C2 -1.3(2) . . . . ?
C16 N2 C3 C2 166.24(17) . . . . ?
C1 N1 C4 C9 107.0(2) . . . . ?
C2 N1 C4 C9 -82.6(2) . . . . ?
C1 N1 C4 C5 -75.3(2) . . . . ?
C2 N1 C4 C5 95.0(2) . . . . ?
C9 C4 C5 C6 -6.1(3) . . . . ?
N1 C4 C5 C6 176.39(17) . . . . ?
C9 C4 C5 C10 168.99(18) . . . . ?
N1 C4 C5 C10 -8.6(3) . . . . ?
C4 C5 C6 C7 2.9(3) . . . . ?
C10 C5 C6 C7 -172.23(19) . . . . ?
C5 C6 C7 C8 1.2(3) . . . . ?
C6 C7 C8 C9 -2.4(3) . . . . ?
C7 C8 C9 C4 -0.6(3) . . . . ?
C7 C8 C9 C13 176.4(2) . . . . ?
C5 C4 C9 C8 4.9(3) . . . . ?
N1 C4 C9 C8 -177.55(17) . . . . ?
C5 C4 C9 C13 -171.99(18) . . . . ?
N1 C4 C9 C13 5.5(3) . . . . ?
C6 C5 C10 C11 -32.0(3) . . . . ?
C4 C5 C10 C11 153.13(19) . . . . ?
C6 C5 C10 C12 91.5(2) . . . . ?
C4 C5 C10 C12 -83.4(2) . . . . ?
C8 C9 C13 C14 -81.1(2) . . . . ?
C4 C9 C13 C14 95.7(2) . . . . ?
C8 C9 C13 C15 41.8(3) . . . . ?
C4 C9 C13 C15 -141.4(2) . . . . ?
C1 N2 C16 C21 -84.1(2) . . . . ?
C3 N2 C16 C21 110.1(2) . . . . ?
C1 N2 C16 C17 94.4(2) . . . . ?
C3 N2 C16 C17 -71.5(2) . . . . ?
C21 C16 C17 C18 0.6(3) . . . . ?
N2 C16 C17 C18 -177.82(17) . . . . ?
C21 C16 C17 C22 -179.18(19) . . . . ?
N2 C16 C17 C22 2.4(3) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C22 C17 C18 C19 180.0(2) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C19 C20 C21 C16 0.4(3) . . . . ?
C19 C20 C21 C25 -179.8(2) . . . . ?
C17 C16 C21 C20 -0.9(3) . . . . ?
N2 C16 C21 C20 177.51(18) . . . . ?
C17 C16 C21 C25 179.33(18) . . . . ?
N2 C16 C21 C25 -2.3(3) . . . . ?
C18 C17 C22 C23 -74.7(3) . . . . ?
C16 C17 C22 C23 105.1(2) . . . . ?
C18 C17 C22 C24 50.5(3) . . . . ?
C16 C17 C22 C24 -129.7(2) . . . . ?
C20 C21 C25 C26 -39.8(3) . . . . ?
C16 C21 C25 C26 140.0(2) . . . . ?
C20 C21 C25 C27 85.0(3) . . . . ?
C16 C21 C25 C27 -95.2(2) . . . . ?
C32 N3 C28 C29 2.3(3) . . . . ?
Rh N3 C28 C29 168.78(16) . . . . ?
N3 C28 C29 C30 0.2(3) . . . . ?
C28 C29 C30 C31 -1.8(3) . . . . ?
C29 C30 C31 C32 0.8(3) . . . . ?
C28 N3 C32 C31 -3.4(3) . . . . ?
Rh N3 C32 C31 -170.52(15) . . . . ?
C28 N3 C32 C33 172.34(18) . . . . ?
Rh N3 C32 C33 5.2(2) . . . . ?
C30 C31 C32 N3 1.9(3) . . . . ?
C30 C31 C32 C33 -173.65(19) . . . . ?
N3 C32 C33 C34 149.03(18) . . . . ?
C31 C32 C33 C34 -35.2(3) . . . . ?
C1 Rh C35 C36 90.66(12) . . . . ?
N3 Rh C35 C36 -97.86(12) . . . . ?
C1 Rh C35 C43 -152.06(16) . . . . ?
C36 Rh C35 C43 117.3(2) . . . . ?
N3 Rh C35 C43 19.42(17) . . . . ?
C43 C35 C36 C37 -0.7(3) . . . . ?
Rh C35 C36 C37 113.1(2) . . . . ?
C43 C35 C36 Rh -113.76(19) . . . . ?
C1 Rh C36 C35 -92.73(12) . . . . ?
N3 Rh C36 C35 86.44(12) . . . . ?
Cl Rh C36 C35 173.33(9) . . . . ?
C1 Rh C36 C37 148.63(16) . . . . ?
N3 Rh C36 C37 -32.19(17) . . . . ?
C35 Rh C36 C37 -118.6(2) . . . . ?
Cl Rh C36 C37 54.7(2) . . . . ?
C35 C36 C37 C38 92.5(3) . . . . ?
Rh C36 C37 C38 178.95(16) . . . . ?
C36 C37 C38 C39A -48.3(3) . . . . ?
C36 C37 C38 C39B -84.7(5) . . . . ?
C37 C38 C39A C40A -56.0(4) . . . . ?
C39B C38 C39A C40A 28.2(6) . . . . ?
C38 C39A C40A C42 103.2(4) . . . . ?
C39A C38 C39B C40B -35.3(7) . . . . ?
C37 C38 C39B C40B 74.4(9) . . . . ?
C38 C39B C40B C42 -100.5(10) . . . . ?
C39B C40B C42 C43 63.3(10) . . . . ?
C39B C40B C42 C40A -24.4(6) . . . . ?
C39A C40A C42 C40B 38.9(7) . . . . ?
C39A C40A C42 C43 -72.8(4) . . . . ?
C36 C35 C43 C42 -82.1(3) . . . . ?
Rh C35 C43 C42 -166.36(16) . . . . ?
C40B C42 C43 C35 36.6(7) . . . . ?
C40A C42 C43 C35 75.8(3) . . . . ?
C51 C51 C52 C53 179.4(6) 3_676 . . . ?

_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.076
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/hexane'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compnd_12
_database_code_depnum_ccdc_archive 'CCDC 1035866'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H56 Cl N3 P Rh, 1.5 (C6 H6)'
_chemical_formula_sum            'C59 H65 Cl N3 P Rh'
_chemical_formula_weight         985.47

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.6031(8)
_cell_length_b                   12.7696(9)
_cell_length_c                   17.4596(12)
_cell_angle_alpha                79.8850(8)
_cell_angle_beta                 78.2321(8)
_cell_angle_gamma                80.9152(8)
_cell_volume                     2473.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.34

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1034
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8552
_exptl_absorpt_correction_T_max  0.9458
_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 Smart APEX system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            28870
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         28.55
_reflns_number_total             11338
_reflns_number_gt                10165
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_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 structure was solved by Patterson methods and completed with several
 difference Fourier maps. A bencene solvent molecule was observed in the 
 crystal structure, together with a second solvent molecule located around
 a center of symmetry.

 All the atoms were refined with anisotropic displcement parameters. Hydrogens
 were included in calculated positions with riding positional and displacement
 parameters.
 
 All the residuals were smaller than 1 e/A3 and close to the metal atom with 
 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)+(0.0301P)²+2.3186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11338
_refine_ls_number_parameters     594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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 0.859977(13) 0.634047(12) 0.713954(9) 0.01475(5) Uani 1 1 d . . .
P1 P 0.94446(4) 0.77406(4) 0.72285(3) 0.01590(10) Uani 1 1 d . . .
Cl1 Cl 0.76808(4) 0.49447(4) 0.68645(3) 0.02088(10) Uani 1 1 d . . .
N1 N 0.71833(14) 0.64616(13) 0.88296(9) 0.0144(3) Uani 1 1 d . . .
N2 N 0.83042(14) 0.49575(13) 0.87144(9) 0.0151(3) Uani 1 1 d . . .
N3 N 0.92206(15) 0.65652(14) 0.59071(10) 0.0193(3) Uani 1 1 d . . .
C1 C 0.79807(16) 0.59332(15) 0.82772(11) 0.0144(4) Uani 1 1 d . . .
C2 C 0.70592(17) 0.58417(16) 0.95766(11) 0.0169(4) Uani 1 1 d . . .
H2 H 0.6567 0.6040 1.0048 0.020 Uiso 1 1 calc R . .
C3 C 0.77628(17) 0.49174(16) 0.95048(11) 0.0169(4) Uani 1 1 d . . .
H3 H 0.7873 0.4339 0.9918 0.020 Uiso 1 1 calc R . .
C4 C 0.63743(17) 0.74365(16) 0.87015(11) 0.0164(4) Uani 1 1 d . . .
C5 C 0.54545(17) 0.74241(16) 0.82876(12) 0.0179(4) Uani 1 1 d . . .
C6 C 0.46273(18) 0.83372(18) 0.82234(12) 0.0222(4) Uani 1 1 d . . .
H6 H 0.4007 0.8354 0.7938 0.027 Uiso 1 1 calc R . .
C7 C 0.46890(19) 0.92184(18) 0.85650(13) 0.0242(4) Uani 1 1 d . . .
H7 H 0.4122 0.9837 0.8507 0.029 Uiso 1 1 calc R . .
C8 C 0.55715(18) 0.92010(17) 0.89892(12) 0.0213(4) Uani 1 1 d . . .
H8 H 0.5599 0.9808 0.9228 0.026 Uiso 1 1 calc R . .
C9 C 0.64274(17) 0.83090(16) 0.90760(11) 0.0174(4) Uani 1 1 d . . .
C10 C 0.52810(18) 0.64398(18) 0.79685(12) 0.0213(4) Uani 1 1 d . . .
H10 H 0.6051 0.5956 0.7919 0.026 Uiso 1 1 calc R . .
C11 C 0.4353(2) 0.5837(2) 0.85595(16) 0.0355(6) Uani 1 1 d . . .
H11A H 0.4615 0.5635 0.9071 0.053 Uiso 1 1 calc R . .
H11B H 0.4259 0.5190 0.8361 0.053 Uiso 1 1 calc R . .
H11C H 0.3592 0.6301 0.8625 0.053 Uiso 1 1 calc R . .
C12 C 0.4925(2) 0.6706(2) 0.71545(15) 0.0370(6) Uani 1 1 d . . .
H12A H 0.4153 0.7154 0.7193 0.055 Uiso 1 1 calc R . .
H12B H 0.4869 0.6041 0.6965 0.055 Uiso 1 1 calc R . .
H12C H 0.5523 0.7095 0.6783 0.055 Uiso 1 1 calc R . .
C13 C 0.73256(17) 0.83228(16) 0.95980(12) 0.0188(4) Uani 1 1 d . . .
H13 H 0.7944 0.7689 0.9529 0.023 Uiso 1 1 calc R . .
C14 C 0.67364(19) 0.82255(18) 1.04753(12) 0.0234(4) Uani 1 1 d . . .
H14A H 0.6112 0.8830 1.0555 0.035 Uiso 1 1 calc R . .
H14B H 0.7333 0.8233 1.0798 0.035 Uiso 1 1 calc R . .
H14C H 0.6388 0.7552 1.0632 0.035 Uiso 1 1 calc R . .
C15 C 0.7947(2) 0.93335(18) 0.93711(14) 0.0262(5) Uani 1 1 d . . .
H15A H 0.8274 0.9426 0.8803 0.039 Uiso 1 1 calc R . .
H15B H 0.8592 0.9263 0.9670 0.039 Uiso 1 1 calc R . .
H15C H 0.7375 0.9959 0.9495 0.039 Uiso 1 1 calc R . .
C16 C 0.88589(17) 0.39524(15) 0.84428(11) 0.0160(4) Uani 1 1 d . . .
C17 C 1.00881(17) 0.37627(16) 0.81759(11) 0.0175(4) Uani 1 1 d . . .
C18 C 1.05680(18) 0.27304(17) 0.80245(13) 0.0223(4) Uani 1 1 d . . .
H18 H 1.1395 0.2586 0.7832 0.027 Uiso 1 1 calc R . .
C19 C 0.98696(19) 0.19150(17) 0.81473(13) 0.0241(4) Uani 1 1 d . . .
H19 H 1.0220 0.1212 0.8061 0.029 Uiso 1 1 calc R . .
C20 C 0.86563(19) 0.21254(17) 0.83970(13) 0.0213(4) Uani 1 1 d . . .
H20 H 0.8179 0.1562 0.8477 0.026 Uiso 1 1 calc R . .
C21 C 0.81226(17) 0.31482(16) 0.85323(11) 0.0175(4) Uani 1 1 d . . .
C22 C 1.08928(17) 0.46193(16) 0.80869(12) 0.0183(4) Uani 1 1 d . . .
H22 H 1.0439 0.5329 0.7923 0.022 Uiso 1 1 calc R . .
C23 C 1.20122(19) 0.44625(19) 0.74646(14) 0.0268(5) Uani 1 1 d . . .
H23A H 1.2521 0.3817 0.7647 0.040 Uiso 1 1 calc R . .
H23B H 1.2441 0.5087 0.7380 0.040 Uiso 1 1 calc R . .
H23C H 1.1793 0.4383 0.6967 0.040 Uiso 1 1 calc R . .
C24 C 1.12347(19) 0.46478(18) 0.88825(13) 0.0241(4) Uani 1 1 d . . .
H24A H 1.0516 0.4802 0.9272 0.036 Uiso 1 1 calc R . .
H24B H 1.1747 0.5208 0.8823 0.036 Uiso 1 1 calc R . .
H24C H 1.1660 0.3951 0.9063 0.036 Uiso 1 1 calc R . .
C25 C 0.67719(17) 0.33378(16) 0.87613(12) 0.0187(4) Uani 1 1 d . . .
H25 H 0.6525 0.4124 0.8762 0.022 Uiso 1 1 calc R . .
C26 C 0.61718(19) 0.29735(18) 0.81650(13) 0.0245(4) Uani 1 1 d . . .
H26A H 0.6481 0.3313 0.7630 0.037 Uiso 1 1 calc R . .
H26B H 0.5313 0.3183 0.8290 0.037 Uiso 1 1 calc R . .
H26C H 0.6338 0.2192 0.8195 0.037 Uiso 1 1 calc R . .
C27 C 0.6345(2) 0.27498(19) 0.95934(13) 0.0255(5) Uani 1 1 d . . .
H27A H 0.6560 0.1975 0.9600 0.038 Uiso 1 1 calc R . .
H27B H 0.5481 0.2912 0.9735 0.038 Uiso 1 1 calc R . .
H27C H 0.6720 0.2988 0.9976 0.038 Uiso 1 1 calc R . .
C28 C 1.02925(18) 0.60844(17) 0.56061(12) 0.0212(4) Uani 1 1 d . . .
H28 H 1.0784 0.5700 0.5963 0.025 Uiso 1 1 calc R . .
C29 C 1.0717(2) 0.61212(18) 0.48026(13) 0.0247(4) Uani 1 1 d . . .
H29 H 1.1482 0.5771 0.4615 0.030 Uiso 1 1 calc R . .
C30 C 1.0014(2) 0.66731(19) 0.42788(13) 0.0276(5) Uani 1 1 d . . .
H30 H 1.0282 0.6709 0.3724 0.033 Uiso 1 1 calc R . .
C31 C 0.8910(2) 0.7174(2) 0.45798(13) 0.0310(5) Uani 1 1 d . . .
H31 H 0.8408 0.7566 0.4233 0.037 Uiso 1 1 calc R . .
C32 C 0.8546(2) 0.7098(2) 0.53892(13) 0.0271(5) Uani 1 1 d . . .
H32 H 0.7782 0.7438 0.5588 0.033 Uiso 1 1 calc R . .
C33 C 1.07056(17) 0.79661(16) 0.64162(12) 0.0179(4) Uani 1 1 d . . .
C34 C 1.17924(18) 0.73356(17) 0.64702(12) 0.0215(4) Uani 1 1 d . . .
H34 H 1.1891 0.6876 0.6949 0.026 Uiso 1 1 calc R . .
C35 C 1.27302(19) 0.73699(19) 0.58349(13) 0.0244(4) Uani 1 1 d . . .
H35 H 1.3464 0.6934 0.5879 0.029 Uiso 1 1 calc R . .
C36 C 1.2597(2) 0.8039(2) 0.51371(13) 0.0281(5) Uani 1 1 d . . .
H36 H 1.3235 0.8059 0.4699 0.034 Uiso 1 1 calc R . .
C37 C 1.1533(2) 0.86774(19) 0.50794(13) 0.0284(5) Uani 1 1 d . . .
H37 H 1.1443 0.9145 0.4602 0.034 Uiso 1 1 calc R . .
C38 C 1.05921(19) 0.86411(18) 0.57140(12) 0.0235(4) Uani 1 1 d . . .
H38 H 0.9863 0.9083 0.5667 0.028 Uiso 1 1 calc R . .
C39 C 0.84548(18) 0.90133(16) 0.70874(11) 0.0183(4) Uani 1 1 d . . .
C40 C 0.87530(19) 1.00291(17) 0.70938(12) 0.0222(4) Uani 1 1 d . . .
H40 H 0.9520 1.0098 0.7177 0.027 Uiso 1 1 calc R . .
C41 C 0.7939(2) 1.09387(18) 0.69802(12) 0.0243(4) Uani 1 1 d . . .
H41 H 0.8152 1.1625 0.6988 0.029 Uiso 1 1 calc R . .
C42 C 0.6822(2) 1.08517(18) 0.68557(12) 0.0249(5) Uani 1 1 d . . .
H42 H 0.6262 1.1474 0.6791 0.030 Uiso 1 1 calc R . .
C43 C 0.65223(19) 0.98564(18) 0.68258(13) 0.0247(5) Uani 1 1 d . . .
H43 H 0.5763 0.9795 0.6725 0.030 Uiso 1 1 calc R . .
C44 C 0.73360(18) 0.89452(17) 0.69431(12) 0.0212(4) Uani 1 1 d . . .
H44 H 0.7123 0.8263 0.6924 0.025 Uiso 1 1 calc R . .
C45 C 1.01535(17) 0.78822(16) 0.80561(12) 0.0177(4) Uani 1 1 d . . .
C46 C 1.09008(18) 0.86685(17) 0.79831(12) 0.0209(4) Uani 1 1 d . . .
H46 H 1.1091 0.9107 0.7487 0.025 Uiso 1 1 calc R . .
C47 C 1.13680(18) 0.88185(18) 0.86202(13) 0.0230(4) Uani 1 1 d . . .
H47 H 1.1864 0.9363 0.8561 0.028 Uiso 1 1 calc R . .
C48 C 1.11113(19) 0.81736(18) 0.93456(13) 0.0242(4) Uani 1 1 d . . .
H48 H 1.1408 0.8289 0.9788 0.029 Uiso 1 1 calc R . .
C49 C 1.04181(18) 0.73610(17) 0.94165(12) 0.0211(4) Uani 1 1 d . . .
H49 H 1.0259 0.6902 0.9906 0.025 Uiso 1 1 calc R . .
C50 C 0.99522(17) 0.72133(16) 0.87746(12) 0.0178(4) Uani 1 1 d . . .
H50 H 0.9489 0.6645 0.8829 0.021 Uiso 1 1 calc R . .
C51 C 0.2935(2) 0.0478(2) 0.69150(17) 0.0369(6) Uani 1 1 d . . .
H51 H 0.2531 0.0149 0.7406 0.044 Uiso 1 1 calc R . .
C52 C 0.3476(3) 0.1328(2) 0.6872(2) 0.0518(8) Uani 1 1 d . . .
H52 H 0.3461 0.1601 0.7347 0.062 Uiso 1 1 calc R . .
C53 C 0.4056(3) 0.1834(2) 0.6180(3) 0.0576(10) Uani 1 1 d . . .
H53 H 0.4427 0.2448 0.6174 0.069 Uiso 1 1 calc R . .
C54 C 0.4092(3) 0.1441(3) 0.5500(2) 0.0590(10) Uani 1 1 d . . .
H54 H 0.4495 0.1778 0.5011 0.071 Uiso 1 1 calc R . .
C55 C 0.3543(3) 0.0553(3) 0.55220(19) 0.0509(8) Uani 1 1 d . . .
H55 H 0.3554 0.0263 0.5055 0.061 Uiso 1 1 calc R . .
C56 C 0.2977(3) 0.0102(2) 0.6251(2) 0.0518(8) Uani 1 1 d . . .
H56 H 0.2596 -0.0513 0.6276 0.062 Uiso 1 1 calc R . .
C57 C 0.5660(3) 0.4881(3) 0.55566(19) 0.0494(8) Uani 1 1 d . . .
H57 H 0.6147 0.4801 0.5945 0.059 Uiso 1 1 calc R . .
C58 C 0.4632(3) 0.4488(3) 0.5744(2) 0.0596(9) Uani 1 1 d . . .
H58 H 0.4368 0.4134 0.6261 0.072 Uiso 1 1 calc R . .
C59 C 0.3975(3) 0.4607(3) 0.5177(2) 0.0590(9) Uani 1 1 d . . .
H59 H 0.3238 0.4325 0.5294 0.071 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
Rh1 C1 1.9761(19) . ?
Rh1 N3 2.1089(17) . ?
Rh1 P1 2.2124(6) . ?
Rh1 Cl1 2.3779(5) . ?
P1 C33 1.838(2) . ?
P1 C39 1.846(2) . ?
P1 C45 1.850(2) . ?
N1 C1 1.382(2) . ?
N1 C2 1.395(2) . ?
N1 C4 1.449(2) . ?
N2 C1 1.382(2) . ?
N2 C3 1.390(2) . ?
N2 C16 1.454(2) . ?
N3 C32 1.340(3) . ?
N3 C28 1.344(3) . ?
C2 C3 1.335(3) . ?
C4 C9 1.402(3) . ?
C4 C5 1.409(3) . ?
C5 C6 1.392(3) . ?
C5 C10 1.517(3) . ?
C6 C7 1.380(3) . ?
C7 C8 1.376(3) . ?
C8 C9 1.397(3) . ?
C9 C13 1.522(3) . ?
C10 C12 1.527(3) . ?
C10 C11 1.532(3) . ?
C13 C15 1.530(3) . ?
C13 C14 1.537(3) . ?
C16 C17 1.403(3) . ?
C16 C21 1.405(3) . ?
C17 C18 1.396(3) . ?
C17 C22 1.515(3) . ?
C18 C19 1.380(3) . ?
C19 C20 1.384(3) . ?
C20 C21 1.392(3) . ?
C21 C25 1.528(3) . ?
C22 C23 1.525(3) . ?
C22 C24 1.528(3) . ?
C25 C26 1.534(3) . ?
C25 C27 1.537(3) . ?
C28 C29 1.384(3) . ?
C29 C30 1.376(3) . ?
C30 C31 1.382(3) . ?
C31 C32 1.381(3) . ?
C33 C38 1.386(3) . ?
C33 C34 1.396(3) . ?
C34 C35 1.386(3) . ?
C35 C36 1.381(3) . ?
C36 C37 1.380(3) . ?
C37 C38 1.388(3) . ?
C39 C44 1.390(3) . ?
C39 C40 1.397(3) . ?
C40 C41 1.389(3) . ?
C41 C42 1.382(3) . ?
C42 C43 1.382(3) . ?
C43 C44 1.391(3) . ?
C45 C50 1.388(3) . ?
C45 C46 1.400(3) . ?
C46 C47 1.386(3) . ?
C47 C48 1.389(3) . ?
C48 C49 1.384(3) . ?
C49 C50 1.392(3) . ?
C51 C56 1.320(4) . ?
C51 C52 1.321(4) . ?
C52 C53 1.364(5) . ?
C53 C54 1.359(5) . ?
C54 C55 1.377(5) . ?
C55 C56 1.380(4) . ?
C57 C58 1.324(5) . ?
C57 C59 1.349(5) 2_666 ?
C58 C59 1.342(5) . ?
C59 C57 1.349(5) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Rh1 N3 172.19(7) . . ?
C1 Rh1 P1 98.22(6) . . ?
N3 Rh1 P1 89.29(5) . . ?
C1 Rh1 Cl1 88.91(6) . . ?
N3 Rh1 Cl1 83.71(5) . . ?
P1 Rh1 Cl1 172.242(19) . . ?
C33 P1 C39 101.88(9) . . ?
C33 P1 C45 98.34(9) . . ?
C39 P1 C45 103.62(9) . . ?
C33 P1 Rh1 111.83(7) . . ?
C39 P1 Rh1 112.31(7) . . ?
C45 P1 Rh1 125.70(7) . . ?
C1 N1 C2 111.41(16) . . ?
C1 N1 C4 128.73(16) . . ?
C2 N1 C4 119.00(16) . . ?
C1 N2 C3 111.39(16) . . ?
C1 N2 C16 129.24(16) . . ?
C3 N2 C16 117.56(16) . . ?
C32 N3 C28 116.97(18) . . ?
C32 N3 Rh1 122.70(14) . . ?
C28 N3 Rh1 120.06(14) . . ?
N1 C1 N2 102.72(15) . . ?
N1 C1 Rh1 132.94(14) . . ?
N2 C1 Rh1 124.34(13) . . ?
C3 C2 N1 107.05(17) . . ?
C2 C3 N2 107.37(17) . . ?
C9 C4 C5 121.70(18) . . ?
C9 C4 N1 119.51(17) . . ?
C5 C4 N1 118.24(17) . . ?
C6 C5 C4 117.68(19) . . ?
C6 C5 C10 119.25(18) . . ?
C4 C5 C10 122.91(18) . . ?
C7 C6 C5 121.4(2) . . ?
C8 C7 C6 120.04(19) . . ?
C7 C8 C9 121.3(2) . . ?
C8 C9 C4 117.76(18) . . ?
C8 C9 C13 118.17(18) . . ?
C4 C9 C13 124.02(18) . . ?
C5 C10 C12 112.97(19) . . ?
C5 C10 C11 109.48(17) . . ?
C12 C10 C11 110.3(2) . . ?
C9 C13 C15 112.29(17) . . ?
C9 C13 C14 111.11(17) . . ?
C15 C13 C14 109.31(17) . . ?
C17 C16 C21 121.72(18) . . ?
C17 C16 N2 121.37(17) . . ?
C21 C16 N2 116.64(17) . . ?
C18 C17 C16 117.61(18) . . ?
C18 C17 C22 120.14(18) . . ?
C16 C17 C22 122.19(17) . . ?
C19 C18 C17 121.57(19) . . ?
C18 C19 C20 119.78(19) . . ?
C19 C20 C21 121.2(2) . . ?
C20 C21 C16 118.00(18) . . ?
C20 C21 C25 118.36(18) . . ?
C16 C21 C25 123.63(18) . . ?
C17 C22 C23 113.08(17) . . ?
C17 C22 C24 109.85(17) . . ?
C23 C22 C24 109.61(17) . . ?
C21 C25 C26 111.27(17) . . ?
C21 C25 C27 111.15(17) . . ?
C26 C25 C27 109.36(17) . . ?
N3 C28 C29 123.3(2) . . ?
C30 C29 C28 119.0(2) . . ?
C29 C30 C31 118.3(2) . . ?
C32 C31 C30 119.3(2) . . ?
N3 C32 C31 123.1(2) . . ?
C38 C33 C34 118.30(19) . . ?
C38 C33 P1 122.87(16) . . ?
C34 C33 P1 118.38(15) . . ?
C35 C34 C33 121.0(2) . . ?
C36 C35 C34 119.9(2) . . ?
C37 C36 C35 119.7(2) . . ?
C36 C37 C38 120.4(2) . . ?
C33 C38 C37 120.7(2) . . ?
C44 C39 C40 118.07(19) . . ?
C44 C39 P1 116.64(16) . . ?
C40 C39 P1 125.27(16) . . ?
C41 C40 C39 120.6(2) . . ?
C42 C41 C40 120.4(2) . . ?
C41 C42 C43 119.8(2) . . ?
C42 C43 C44 119.8(2) . . ?
C39 C44 C43 121.3(2) . . ?
C50 C45 C46 117.78(18) . . ?
C50 C45 P1 120.78(15) . . ?
C46 C45 P1 121.43(16) . . ?
C47 C46 C45 121.3(2) . . ?
C46 C47 C48 120.1(2) . . ?
C49 C48 C47 119.3(2) . . ?
C48 C49 C50 120.4(2) . . ?
C45 C50 C49 121.09(19) . . ?
C56 C51 C52 117.6(3) . . ?
C51 C52 C53 123.3(3) . . ?
C54 C53 C52 118.6(3) . . ?
C53 C54 C55 119.7(3) . . ?
C54 C55 C56 117.2(3) . . ?
C51 C56 C55 123.6(3) . . ?
C58 C57 C59 121.0(3) . 2_666 ?
C57 C58 C59 117.7(3) . . ?
C58 C59 C57 121.3(3) . 2_666 ?

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
C1 Rh1 P1 C33 152.02(9) . . . . ?
N3 Rh1 P1 C33 -25.82(9) . . . . ?
C1 Rh1 P1 C39 -94.15(9) . . . . ?
N3 Rh1 P1 C39 88.01(8) . . . . ?
C1 Rh1 P1 C45 33.32(10) . . . . ?
N3 Rh1 P1 C45 -144.52(9) . . . . ?
P1 Rh1 N3 C32 -96.87(18) . . . . ?
Cl1 Rh1 N3 C32 79.78(17) . . . . ?
P1 Rh1 N3 C28 89.33(16) . . . . ?
Cl1 Rh1 N3 C28 -94.02(16) . . . . ?
C2 N1 C1 N2 1.8(2) . . . . ?
C4 N1 C1 N2 -167.34(17) . . . . ?
C2 N1 C1 Rh1 -178.14(15) . . . . ?
C4 N1 C1 Rh1 12.7(3) . . . . ?
C3 N2 C1 N1 -2.5(2) . . . . ?
C16 N2 C1 N1 161.61(18) . . . . ?
C3 N2 C1 Rh1 177.51(13) . . . . ?
C16 N2 C1 Rh1 -18.4(3) . . . . ?
P1 Rh1 C1 N1 60.96(18) . . . . ?
Cl1 Rh1 C1 N1 -115.97(18) . . . . ?
P1 Rh1 C1 N2 -118.98(15) . . . . ?
Cl1 Rh1 C1 N2 64.08(15) . . . . ?
C1 N1 C2 C3 -0.5(2) . . . . ?
C4 N1 C2 C3 169.80(17) . . . . ?
N1 C2 C3 N2 -1.0(2) . . . . ?
C1 N2 C3 C2 2.3(2) . . . . ?
C16 N2 C3 C2 -163.86(17) . . . . ?
C1 N1 C4 C9 -123.6(2) . . . . ?
C2 N1 C4 C9 68.0(2) . . . . ?
C1 N1 C4 C5 64.8(3) . . . . ?
C2 N1 C4 C5 -103.7(2) . . . . ?
C9 C4 C5 C6 3.5(3) . . . . ?
N1 C4 C5 C6 174.96(17) . . . . ?
C9 C4 C5 C10 -171.81(18) . . . . ?
N1 C4 C5 C10 -0.3(3) . . . . ?
C4 C5 C6 C7 -1.2(3) . . . . ?
C10 C5 C6 C7 174.3(2) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C6 C7 C8 C9 0.9(3) . . . . ?
C7 C8 C9 C4 1.3(3) . . . . ?
C7 C8 C9 C13 -176.10(19) . . . . ?
C5 C4 C9 C8 -3.6(3) . . . . ?
N1 C4 C9 C8 -174.92(17) . . . . ?
C5 C4 C9 C13 173.71(18) . . . . ?
N1 C4 C9 C13 2.3(3) . . . . ?
C6 C5 C10 C12 44.4(3) . . . . ?
C4 C5 C10 C12 -140.4(2) . . . . ?
C6 C5 C10 C11 -79.0(2) . . . . ?
C4 C5 C10 C11 96.2(2) . . . . ?
C8 C9 C13 C15 -52.2(2) . . . . ?
C4 C9 C13 C15 130.5(2) . . . . ?
C8 C9 C13 C14 70.6(2) . . . . ?
C4 C9 C13 C14 -106.7(2) . . . . ?
C1 N2 C16 C17 81.2(3) . . . . ?
C3 N2 C16 C17 -115.6(2) . . . . ?
C1 N2 C16 C21 -104.7(2) . . . . ?
C3 N2 C16 C21 58.5(2) . . . . ?
C21 C16 C17 C18 -2.0(3) . . . . ?
N2 C16 C17 C18 171.77(18) . . . . ?
C21 C16 C17 C22 -179.21(18) . . . . ?
N2 C16 C17 C22 -5.4(3) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
C22 C17 C18 C19 175.9(2) . . . . ?
C17 C18 C19 C20 2.6(3) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C19 C20 C21 C16 -2.9(3) . . . . ?
C19 C20 C21 C25 176.55(19) . . . . ?
C17 C16 C21 C20 4.1(3) . . . . ?
N2 C16 C21 C20 -169.99(18) . . . . ?
C17 C16 C21 C25 -175.28(18) . . . . ?
N2 C16 C21 C25 10.6(3) . . . . ?
C18 C17 C22 C23 29.6(3) . . . . ?
C16 C17 C22 C23 -153.30(19) . . . . ?
C18 C17 C22 C24 -93.2(2) . . . . ?
C16 C17 C22 C24 83.9(2) . . . . ?
C20 C21 C25 C26 -53.2(2) . . . . ?
C16 C21 C25 C26 126.2(2) . . . . ?
C20 C21 C25 C27 68.9(2) . . . . ?
C16 C21 C25 C27 -111.7(2) . . . . ?
C32 N3 C28 C29 0.3(3) . . . . ?
Rh1 N3 C28 C29 174.42(16) . . . . ?
N3 C28 C29 C30 -0.1(3) . . . . ?
C28 C29 C30 C31 0.3(3) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C28 N3 C32 C31 -0.6(3) . . . . ?
Rh1 N3 C32 C31 -174.55(19) . . . . ?
C30 C31 C32 N3 0.7(4) . . . . ?
C39 P1 C33 C38 -28.0(2) . . . . ?
C45 P1 C33 C38 -133.94(18) . . . . ?
Rh1 P1 C33 C38 92.11(18) . . . . ?
C39 P1 C33 C34 159.83(17) . . . . ?
C45 P1 C33 C34 53.92(18) . . . . ?
Rh1 P1 C33 C34 -80.03(17) . . . . ?
C38 C33 C34 C35 -0.9(3) . . . . ?
P1 C33 C34 C35 171.56(17) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 C37 0.6(4) . . . . ?
C35 C36 C37 C38 -0.9(4) . . . . ?
C34 C33 C38 C37 0.7(3) . . . . ?
P1 C33 C38 C37 -171.42(18) . . . . ?
C36 C37 C38 C33 0.2(4) . . . . ?
C33 P1 C39 C44 119.52(16) . . . . ?
C45 P1 C39 C44 -138.74(16) . . . . ?
Rh1 P1 C39 C44 -0.29(17) . . . . ?
C33 P1 C39 C40 -58.71(19) . . . . ?
C45 P1 C39 C40 43.0(2) . . . . ?
Rh1 P1 C39 C40 -178.51(16) . . . . ?
C44 C39 C40 C41 1.7(3) . . . . ?
P1 C39 C40 C41 179.91(16) . . . . ?
C39 C40 C41 C42 -0.3(3) . . . . ?
C40 C41 C42 C43 -1.5(3) . . . . ?
C41 C42 C43 C44 1.8(3) . . . . ?
C40 C39 C44 C43 -1.4(3) . . . . ?
P1 C39 C44 C43 -179.79(16) . . . . ?
C42 C43 C44 C39 -0.3(3) . . . . ?
C33 P1 C45 C50 -140.28(17) . . . . ?
C39 P1 C45 C50 115.26(17) . . . . ?
Rh1 P1 C45 C50 -15.7(2) . . . . ?
C33 P1 C45 C46 40.22(18) . . . . ?
C39 P1 C45 C46 -64.24(18) . . . . ?
Rh1 P1 C45 C46 164.83(13) . . . . ?
C50 C45 C46 C47 -3.8(3) . . . . ?
P1 C45 C46 C47 175.70(16) . . . . ?
C45 C46 C47 C48 0.9(3) . . . . ?
C46 C47 C48 C49 2.1(3) . . . . ?
C47 C48 C49 C50 -2.0(3) . . . . ?
C46 C45 C50 C49 3.9(3) . . . . ?
P1 C45 C50 C49 -175.65(15) . . . . ?
C48 C49 C50 C45 -1.0(3) . . . . ?
C56 C51 C52 C53 0.7(4) . . . . ?
C51 C52 C53 C54 -0.7(4) . . . . ?
C52 C53 C54 C55 0.3(4) . . . . ?
C53 C54 C55 C56 -0.1(4) . . . . ?
C52 C51 C56 C55 -0.5(5) . . . . ?
C54 C55 C56 C51 0.2(5) . . . . ?
C59 C57 C58 C59 0.7(6) 2_666 . . . ?
C57 C58 C59 C57 -0.7(6) . . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.899
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.067

# start Validation Reply Form
_vrf_PLAT331_fjl211b             
;
PROBLEM: Small Average Phenyl C-C Dist. C51 -C56 1.35 Ang.
RESPONSE: Both solvent molecules (bencene) showed comparatively higher displacement
parameters to those observed for the atoms of the metal complex; most probably this
will be caused by the existence of some kind of static disorder. No attempt was 
done to model this disorder and dynamic disorder was assumed. In this situation
some C-C bond distances are slightly out of the usual range of normal distances.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: bencene/hexane'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compnd_18
_database_code_depnum_ccdc_archive 'CCDC 1035867'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H41 Cl N3 O2 Rh'
_chemical_formula_sum            'C32 H41 Cl N3 O2 Rh'
_chemical_formula_weight         638.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1180 0.9190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnma
_symmetry_space_group_name_Hall  '-P 2ac 2n '

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

_cell_length_a                   17.4494(10)
_cell_length_b                   17.1900(10)
_cell_length_c                   10.1596(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3047.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    881
_cell_measurement_theta_min      2.319
_cell_measurement_theta_max      24.785

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8573
_exptl_absorpt_correction_T_max  0.9572
_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 ?
_diffrn_reflns_number            34652
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         30.54
_reflns_number_total             4620
_reflns_number_gt                2699
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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 method and an anisotropic refinement was 
 applied to all non hydrogen atoms of the metal complex. A disorder for Cl1 and 
 O1 atoms was observed, two positions were considered for each atom with complementary 
 occupancy factors (0.616 and 0.384(6)).

 All hydrogen atoms were observed in Fourier difference maps.
;

_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)+(0.0330P)²+1.3328P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4620
_refine_ls_number_parameters     296
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000



loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.003065(14) 0.2500 0.00111(3) 0.02052(7) Uani 1 2 d SD . .
Cl1A Cl -0.07050(13) 0.2500 -0.1852(2) 0.0499(9) Uani 0.616(6) 2 d SPD . .
Cl1B Cl 0.0805(3) 0.2500 0.1821(5) 0.0574(17) Uani 0.384(6) 2 d SPD . .
O1A O 0.0638(3) 0.2086(3) 0.1474(6) 0.086(2) Uani 0.616(6) 1 d PD . .
O1B O -0.0571(3) 0.2090(3) -0.1449(6) 0.0345(15) Uani 0.384(6) 1 d PD . .
N1 N 0.10486(17) 0.2500 -0.1174(3) 0.0284(7) Uani 1 2 d S . .
N2 N -0.13527(10) 0.18751(10) 0.14408(18) 0.0210(4) Uani 1 1 d . . .
C1 C 0.1742(3) 0.2500 -0.0614(6) 0.0468(11) Uani 1 2 d S . .
H1 H 0.170(2) 0.2500 0.019(4) 0.040(15) Uiso 1 2 d S . .
C2 C 0.2404(3) 0.2500 -0.1323(9) 0.0733(19) Uani 1 2 d S . .
H2 H 0.284(3) 0.2500 -0.086(6) 0.10(2) Uiso 1 2 d S . .
C3 C 0.2388(4) 0.2500 -0.2645(9) 0.083(2) Uani 1 2 d S . .
H3 H 0.282(4) 0.2500 -0.311(6) 0.12(2) Uiso 1 2 d S . .
C4 C 0.1685(5) 0.2500 -0.3241(7) 0.077(2) Uani 1 2 d S . .
H4 H 0.161(3) 0.2500 -0.401(5) 0.07(2) Uiso 1 2 d S . .
C5 C 0.1023(3) 0.2500 -0.2485(5) 0.0453(11) Uani 1 2 d S . .
H5 H 0.056(2) 0.2500 -0.284(4) 0.031(12) Uiso 1 2 d S . .
C6 C -0.09287(18) 0.2500 0.1059(3) 0.0199(7) Uani 1 2 d S . .
C7 C -0.20305(14) 0.21113(14) 0.2023(2) 0.0263(5) Uani 1 1 d . . .
H7 H -0.2374(14) 0.1785(15) 0.227(2) 0.028(7) Uiso 1 1 d . . .
C8 C -0.10957(13) 0.10689(13) 0.1401(2) 0.0232(5) Uani 1 1 d . . .
C9 C -0.13554(14) 0.05800(14) 0.0396(2) 0.0264(5) Uani 1 1 d . . .
C10 C -0.10980(17) -0.01870(15) 0.0415(3) 0.0335(6) Uani 1 1 d . . .
H10 H -0.1234(13) -0.0500(15) -0.031(2) 0.023(6) Uiso 1 1 d . . .
C11 C -0.06198(17) -0.04507(15) 0.1381(3) 0.0363(6) Uani 1 1 d . . .
H11 H -0.0461(15) -0.0953(17) 0.134(3) 0.041(8) Uiso 1 1 d . . .
C12 C -0.03883(16) 0.00362(15) 0.2387(3) 0.0342(6) Uani 1 1 d . . .
H12 H -0.0061(15) -0.0130(16) 0.305(3) 0.044(9) Uiso 1 1 d . . .
C13 C -0.06223(14) 0.08090(13) 0.2433(2) 0.0271(5) Uani 1 1 d . . .
C14 C -0.03998(16) 0.13251(15) 0.3580(3) 0.0321(6) Uani 1 1 d . . .
H14 H -0.0396(14) 0.1854(15) 0.329(2) 0.026(7) Uiso 1 1 d . . .
C15 C 0.0403(2) 0.1160(2) 0.4099(4) 0.0473(8) Uani 1 1 d . . .
H15A H 0.0519(18) 0.1541(19) 0.471(3) 0.049(9) Uiso 1 1 d . . .
H15B H 0.074(2) 0.115(2) 0.344(4) 0.072(13) Uiso 1 1 d . . .
H15C H 0.0431(17) 0.068(2) 0.453(3) 0.050(9) Uiso 1 1 d . . .
C16 C -0.0980(2) 0.1252(2) 0.4693(3) 0.0449(8) Uani 1 1 d . . .
H16A H -0.0987(16) 0.0733(18) 0.499(2) 0.041(8) Uiso 1 1 d . . .
H16B H -0.1501(16) 0.1352(16) 0.442(3) 0.042(8) Uiso 1 1 d . . .
H16C H -0.0829(17) 0.1598(19) 0.537(3) 0.057(10) Uiso 1 1 d . . .
C17 C -0.19154(15) 0.08471(15) -0.0647(3) 0.0314(6) Uani 1 1 d . . .
H17 H -0.1948(14) 0.1398(15) -0.064(3) 0.031(7) Uiso 1 1 d . . .
C18 C -0.1684(2) 0.0608(2) -0.2035(3) 0.0473(8) Uani 1 1 d . . .
H18A H -0.1676(19) 0.0043(19) -0.205(3) 0.060(10) Uiso 1 1 d . . .
H18B H -0.1188(18) 0.0784(18) -0.219(3) 0.054(10) Uiso 1 1 d . . .
H18C H -0.2028(17) 0.0807(17) -0.263(3) 0.045(9) Uiso 1 1 d . . .
C19 C -0.27161(19) 0.0544(3) -0.0327(4) 0.0537(9) Uani 1 1 d . . .
H19A H -0.3065(17) 0.0716(18) -0.094(3) 0.053(9) Uiso 1 1 d . . .
H19B H -0.2884(18) 0.0722(19) 0.052(3) 0.066(11) Uiso 1 1 d . . .
H19C H -0.270(2) 0.000(2) -0.039(4) 0.074(13) 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
Rh1 O1B 1.949(6) . ?
Rh1 O1B 1.949(6) 7_565 ?
Rh1 O1A 1.959(5) 7_565 ?
Rh1 O1A 1.959(5) . ?
Rh1 C6 1.984(3) . ?
Rh1 N1 2.146(3) . ?
Rh1 Cl1B 2.282(5) . ?
Rh1 Cl1A 2.287(2) . ?
Cl1A O1B 0.849(6) 7_565 ?
Cl1A O1B 0.849(6) . ?
Cl1B O1A 0.846(6) . ?
Cl1B O1A 0.846(6) 7_565 ?
O1A O1A 1.424(11) 7_565 ?
O1B O1B 1.411(10) 7_565 ?
N1 C5 1.332(5) . ?
N1 C1 1.338(5) . ?
N2 C6 1.361(3) . ?
N2 C7 1.383(3) . ?
N2 C8 1.457(3) . ?
C1 C2 1.361(7) . ?
C1 H1 0.82(4) . ?
C2 C3 1.343(10) . ?
C2 H2 0.90(6) . ?
C3 C4 1.369(10) . ?
C3 H3 0.89(7) . ?
C4 C5 1.388(7) . ?
C4 H4 0.80(5) . ?
C5 H5 0.88(4) . ?
C6 N2 1.361(3) 7_565 ?
C7 C7 1.336(5) 7_565 ?
C7 H7 0.86(2) . ?
C8 C9 1.398(3) . ?
C8 C13 1.407(3) . ?
C9 C10 1.393(4) . ?
C9 C17 1.513(4) . ?
C10 C11 1.365(4) . ?
C10 H10 0.94(2) . ?
C11 C12 1.381(4) . ?
C11 H11 0.91(3) . ?
C12 C13 1.391(3) . ?
C12 H12 0.93(3) . ?
C13 C14 1.516(3) . ?
C14 C16 1.523(4) . ?
C14 C15 1.523(4) . ?
C14 H14 0.96(2) . ?
C15 H15A 0.93(3) . ?
C15 H15B 0.89(3) . ?
C15 H15C 0.93(3) . ?
C16 H16A 0.94(3) . ?
C16 H16B 0.96(3) . ?
C16 H16C 0.95(3) . ?
C17 C18 1.524(4) . ?
C17 C19 1.526(4) . ?
C17 H17 0.95(2) . ?
C18 H18A 0.97(3) . ?
C18 H18B 0.93(3) . ?
C18 H18C 0.92(3) . ?
C19 H19A 0.92(3) . ?
C19 H19B 0.95(3) . ?
C19 H19C 0.94(3) . ?

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
O1B Rh1 O1B 42.4(3) . 7_565 ?
O1B Rh1 O1A 179.8(3) . 7_565 ?
O1B Rh1 O1A 137.5(2) 7_565 7_565 ?
O1B Rh1 O1A 137.5(2) . . ?
O1B Rh1 O1A 179.8(3) 7_565 . ?
O1A Rh1 O1A 42.6(3) 7_565 . ?
O1B Rh1 C6 87.37(17) . . ?
O1B Rh1 C6 87.37(17) 7_565 . ?
O1A Rh1 C6 92.83(17) 7_565 . ?
O1A Rh1 C6 92.83(17) . . ?
O1B Rh1 N1 91.07(17) . . ?
O1B Rh1 N1 91.07(17) 7_565 . ?
O1A Rh1 N1 88.73(17) 7_565 . ?
O1A Rh1 N1 88.73(17) . . ?
C6 Rh1 N1 178.33(12) . . ?
O1B Rh1 Cl1B 158.76(17) . . ?
O1B Rh1 Cl1B 158.76(17) 7_565 . ?
O1A Rh1 Cl1B 21.33(17) 7_565 . ?
O1A Rh1 Cl1B 21.33(17) . . ?
C6 Rh1 Cl1B 93.85(17) . . ?
N1 Rh1 Cl1B 87.83(17) . . ?
O1B Rh1 Cl1A 21.25(17) . . ?
O1B Rh1 Cl1A 21.25(17) 7_565 . ?
O1A Rh1 Cl1A 158.65(17) 7_565 . ?
O1A Rh1 Cl1A 158.65(17) . . ?
C6 Rh1 Cl1A 88.32(10) . . ?
N1 Rh1 Cl1A 90.01(10) . . ?
Cl1B Rh1 Cl1A 177.84(16) . . ?
O1B Cl1A O1B 112.5(8) 7_565 . ?
O1B Cl1A Rh1 56.4(4) 7_565 . ?
O1B Cl1A Rh1 56.4(4) . . ?
O1A Cl1B O1A 114.5(11) . 7_565 ?
O1A Cl1B Rh1 57.3(6) . . ?
O1A Cl1B Rh1 57.3(6) 7_565 . ?
Cl1B O1A Rh1 101.3(6) . . ?
O1A O1A Rh1 68.69(17) 7_565 . ?
Cl1A O1B Rh1 102.4(5) . . ?
O1B O1B Rh1 68.78(17) 7_565 . ?
C5 N1 C1 117.2(4) . . ?
C5 N1 Rh1 122.2(3) . . ?
C1 N1 Rh1 120.7(3) . . ?
C6 N2 C7 110.80(19) . . ?
C6 N2 C8 125.13(18) . . ?
C7 N2 C8 123.65(19) . . ?
N1 C1 C2 122.8(6) . . ?
N1 C1 H1 110(3) . . ?
C2 C1 H1 127(3) . . ?
C3 C2 C1 120.8(7) . . ?
C3 C2 H2 123(4) . . ?
C1 C2 H2 117(4) . . ?
C2 C3 C4 117.5(6) . . ?
C2 C3 H3 121(4) . . ?
C4 C3 H3 122(4) . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4 126(4) . . ?
C5 C4 H4 114(4) . . ?
N1 C5 C4 121.7(6) . . ?
N1 C5 H5 116(3) . . ?
C4 C5 H5 122(3) . . ?
N2 C6 N2 104.3(3) 7_565 . ?
N2 C6 Rh1 127.71(13) 7_565 . ?
N2 C6 Rh1 127.71(13) . . ?
C7 C7 N2 107.07(13) 7_565 . ?
C7 C7 H7 130.8(17) 7_565 . ?
N2 C7 H7 122.1(17) . . ?
C9 C8 C13 122.9(2) . . ?
C9 C8 N2 119.5(2) . . ?
C13 C8 N2 117.5(2) . . ?
C10 C9 C8 117.0(2) . . ?
C10 C9 C17 120.3(2) . . ?
C8 C9 C17 122.6(2) . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10 121.7(15) . . ?
C9 C10 H10 116.7(15) . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11 118.0(18) . . ?
C12 C11 H11 121.4(18) . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 122.0(19) . . ?
C13 C12 H12 116.8(19) . . ?
C12 C13 C8 116.8(2) . . ?
C12 C13 C14 120.7(2) . . ?
C8 C13 C14 122.5(2) . . ?
C13 C14 C16 110.6(2) . . ?
C13 C14 C15 113.1(2) . . ?
C16 C14 C15 109.8(3) . . ?
C13 C14 H14 108.8(14) . . ?
C16 C14 H14 108.2(15) . . ?
C15 C14 H14 106.1(15) . . ?
C14 C15 H15A 108(2) . . ?
C14 C15 H15B 111(2) . . ?
H15A C15 H15B 112(3) . . ?
C14 C15 H15C 112.0(19) . . ?
H15A C15 H15C 108(3) . . ?
H15B C15 H15C 107(3) . . ?
C14 C16 H16A 108.8(17) . . ?
C14 C16 H16B 113.7(17) . . ?
H16A C16 H16B 104(2) . . ?
C14 C16 H16C 107.6(19) . . ?
H16A C16 H16C 112(2) . . ?
H16B C16 H16C 111(3) . . ?
C9 C17 C18 113.3(2) . . ?
C9 C17 C19 109.8(2) . . ?
C18 C17 C19 110.3(3) . . ?
C9 C17 H17 109.7(16) . . ?
C18 C17 H17 106.9(16) . . ?
C19 C17 H17 106.5(15) . . ?
C17 C18 H18A 107.0(19) . . ?
C17 C18 H18B 108.2(19) . . ?
H18A C18 H18B 108(3) . . ?
C17 C18 H18C 109.6(18) . . ?
H18A C18 H18C 112(3) . . ?
H18B C18 H18C 112(3) . . ?
C17 C19 H19A 110.5(19) . . ?
C17 C19 H19B 111(2) . . ?
H19A C19 H19B 108(3) . . ?
C17 C19 H19C 107(2) . . ?
H19A C19 H19C 107(3) . . ?
H19B C19 H19C 113(3) . . ?

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
O1B Rh1 Cl1A O1B 174.2(10) . . . 7_565 ?
O1A Rh1 Cl1A O1B -6.4(7) 7_565 . . 7_565 ?
O1A Rh1 Cl1A O1B -179.5(6) . . . 7_565 ?
C6 Rh1 Cl1A O1B 87.1(5) . . . 7_565 ?
N1 Rh1 Cl1A O1B -92.9(5) . . . 7_565 ?
O1B Rh1 Cl1A O1B -174.2(10) 7_565 . . . ?
O1A Rh1 Cl1A O1B 179.5(6) 7_565 . . . ?
O1A Rh1 Cl1A O1B 6.4(7) . . . . ?
C6 Rh1 Cl1A O1B -87.1(5) . . . . ?
N1 Rh1 Cl1A O1B 92.9(5) . . . . ?
O1B Rh1 Cl1B O1A -4.7(11) . . . . ?
O1B Rh1 Cl1B O1A -179.4(6) 7_565 . . . ?
O1A Rh1 Cl1B O1A 175.9(14) 7_565 . . . ?
C6 Rh1 Cl1B O1A 87.9(7) . . . . ?
N1 Rh1 Cl1B O1A -92.1(7) . . . . ?
O1B Rh1 Cl1B O1A 4.7(11) 7_565 . . 7_565 ?
O1A Rh1 Cl1B O1A -175.9(14) . . . 7_565 ?
C6 Rh1 Cl1B O1A -87.9(7) . . . 7_565 ?
N1 Rh1 Cl1B O1A 92.1(7) . . . 7_565 ?
Rh1 Cl1B O1A O1A -3.8(13) . . . 7_565 ?
O1A Cl1B O1A Rh1 3.8(13) 7_565 . . . ?
O1A Rh1 O1A Cl1B -2.2(8) 7_565 . . . ?
C6 Rh1 O1A Cl1B -93.3(7) . . . . ?
N1 Rh1 O1A Cl1B 87.3(7) . . . . ?
Cl1A Rh1 O1A Cl1B 174.1(4) . . . . ?
C6 Rh1 O1A O1A -91.11(7) . . . 7_565 ?
N1 Rh1 O1A O1A 89.50(7) . . . 7_565 ?
Cl1B Rh1 O1A O1A 2.2(8) . . . 7_565 ?
Cl1A Rh1 O1A O1A 176.3(5) . . . 7_565 ?
Rh1 Cl1A O1B O1B 5.3(9) . . . 7_565 ?
O1B Cl1A O1B Rh1 -5.3(9) 7_565 . . . ?
O1B Rh1 O1B Cl1A 3.1(5) 7_565 . . . ?
O1A Rh1 O1B Cl1A -176.6(4) . . . . ?
C6 Rh1 O1B Cl1A 92.1(5) . . . . ?
N1 Rh1 O1B Cl1A -87.3(5) . . . . ?
Cl1B Rh1 O1B Cl1A -174.0(4) . . . . ?
O1A Rh1 O1B O1B -179.7(3) . . . 7_565 ?
C6 Rh1 O1B O1B 88.98(7) . . . 7_565 ?
N1 Rh1 O1B O1B -90.41(7) . . . 7_565 ?
Cl1B Rh1 O1B O1B -177.2(6) . . . 7_565 ?
Cl1A Rh1 O1B O1B -3.1(5) . . . 7_565 ?
O1B Rh1 N1 C5 21.22(17) . . . . ?
O1B Rh1 N1 C5 -21.22(17) 7_565 . . . ?
O1A Rh1 N1 C5 -158.68(17) 7_565 . . . ?
O1A Rh1 N1 C5 158.68(17) . . . . ?
Cl1B Rh1 N1 C5 180.0 . . . . ?
Cl1A Rh1 N1 C5 0.0 . . . . ?
O1B Rh1 N1 C1 -158.78(17) . . . . ?
O1B Rh1 N1 C1 158.78(17) 7_565 . . . ?
O1A Rh1 N1 C1 21.32(17) 7_565 . . . ?
O1A Rh1 N1 C1 -21.32(17) . . . . ?
Cl1B Rh1 N1 C1 0.0 . . . . ?
Cl1A Rh1 N1 C1 180.0 . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
Rh1 N1 C1 C2 180.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Rh1 N1 C5 C4 180.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C7 N2 C6 N2 1.1(3) . . . 7_565 ?
C8 N2 C6 N2 -171.68(14) . . . 7_565 ?
C7 N2 C6 Rh1 -172.8(2) . . . . ?
C8 N2 C6 Rh1 14.4(4) . . . . ?
O1B Rh1 C6 N2 -107.5(3) . . . 7_565 ?
O1B Rh1 C6 N2 -65.0(3) 7_565 . . 7_565 ?
O1A Rh1 C6 N2 72.4(3) 7_565 . . 7_565 ?
O1A Rh1 C6 N2 115.1(3) . . . 7_565 ?
Cl1B Rh1 C6 N2 93.7(2) . . . 7_565 ?
Cl1A Rh1 C6 N2 -86.3(2) . . . 7_565 ?
O1B Rh1 C6 N2 65.0(3) . . . . ?
O1B Rh1 C6 N2 107.5(3) 7_565 . . . ?
O1A Rh1 C6 N2 -115.1(3) 7_565 . . . ?
O1A Rh1 C6 N2 -72.4(3) . . . . ?
Cl1B Rh1 C6 N2 -93.7(2) . . . . ?
Cl1A Rh1 C6 N2 86.3(2) . . . . ?
C6 N2 C7 C7 -0.7(2) . . . 7_565 ?
C8 N2 C7 C7 172.21(17) . . . 7_565 ?
C6 N2 C8 C9 -103.0(3) . . . . ?
C7 N2 C8 C9 85.1(3) . . . . ?
C6 N2 C8 C13 80.3(3) . . . . ?
C7 N2 C8 C13 -91.6(3) . . . . ?
C13 C8 C9 C10 -2.7(4) . . . . ?
N2 C8 C9 C10 -179.3(2) . . . . ?
C13 C8 C9 C17 174.9(2) . . . . ?
N2 C8 C9 C17 -1.7(3) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C17 C9 C10 C11 -177.0(3) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C10 C11 C12 C13 -1.2(4) . . . . ?
C11 C12 C13 C8 -0.7(4) . . . . ?
C11 C12 C13 C14 176.7(3) . . . . ?
C9 C8 C13 C12 2.8(4) . . . . ?
N2 C8 C13 C12 179.4(2) . . . . ?
C9 C8 C13 C14 -174.6(2) . . . . ?
N2 C8 C13 C14 2.1(3) . . . . ?
C12 C13 C14 C16 -87.3(3) . . . . ?
C8 C13 C14 C16 90.0(3) . . . . ?
C12 C13 C14 C15 36.4(4) . . . . ?
C8 C13 C14 C15 -146.4(3) . . . . ?
C10 C9 C17 C18 -48.2(3) . . . . ?
C8 C9 C17 C18 134.2(3) . . . . ?
C10 C9 C17 C19 75.6(3) . . . . ?
C8 C9 C17 C19 -102.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.080
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/hexane'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compnd_19
_database_code_depnum_ccdc_archive 'CCDC 1035868'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H46 Cl N4 O2 Rh, C7 H8, 0.5 (C7 H8)'
_chemical_formula_sum            'C47.50 H58 Cl N4 O2 Rh'
_chemical_formula_weight         855.34

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.1915(9)
_cell_length_b                   12.3169(10)
_cell_length_c                   18.8266(16)
_cell_angle_alpha                76.3110(10)
_cell_angle_beta                 82.8450(10)
_cell_angle_gamma                66.7150(10)
_cell_volume                     2107.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      29.46

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             898
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8975
_exptl_absorpt_correction_T_max  0.9773
_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 ?
_diffrn_reflns_number            23523
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         29.64
_reflns_number_total             10755
_reflns_number_gt                9398
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT+ in APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  ENCIFER

_refine_special_details          SQUEEZE

_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)+(0.0439P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10755
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.015
_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 0.031346(14) 0.195636(12) 0.130852(7) 0.01322(5) Uani 1 1 d . . .
Cl1 Cl -0.14974(5) 0.12887(4) 0.19737(2) 0.02182(10) Uani 1 1 d . . .
O1 O 0.21328(13) 0.19352(11) 0.07764(7) 0.0193(3) Uani 1 1 d . . .
O2 O 0.21578(13) 0.07319(11) 0.10478(7) 0.0187(3) Uani 1 1 d . . .
N1 N -0.04230(16) 0.18920(14) 0.03011(8) 0.0180(3) Uani 1 1 d . . .
N2 N -0.12001(15) 0.37863(13) 0.11852(8) 0.0155(3) Uani 1 1 d . . .
N3 N 0.20152(15) 0.06374(13) 0.26680(8) 0.0145(3) Uani 1 1 d . . .
N4 N 0.11320(15) 0.25327(13) 0.26599(8) 0.0153(3) Uani 1 1 d . . .
C1 C 0.0549(2) 0.14317(17) -0.02105(10) 0.0211(4) Uani 1 1 d . . .
H1 H 0.1519 0.1303 -0.0160 0.025 Uiso 1 1 calc R . .
C2 C 0.0199(2) 0.11368(17) -0.08092(10) 0.0245(4) Uani 1 1 d . . .
H2 H 0.0918 0.0810 -0.1158 0.029 Uiso 1 1 calc R . .
C3 C -0.1204(2) 0.13235(18) -0.08912(11) 0.0273(4) Uani 1 1 d . . .
H3 H -0.1467 0.1112 -0.1290 0.033 Uiso 1 1 calc R . .
C4 C -0.2223(2) 0.18273(19) -0.03779(11) 0.0283(4) Uani 1 1 d . . .
H4 H -0.3202 0.1988 -0.0428 0.034 Uiso 1 1 calc R . .
C5 C -0.1795(2) 0.20940(17) 0.02090(11) 0.0230(4) Uani 1 1 d . . .
H5 H -0.2499 0.2433 0.0560 0.028 Uiso 1 1 calc R . .
C6 C -0.0659(2) 0.46302(17) 0.08681(9) 0.0183(4) Uani 1 1 d . . .
H6 H 0.0350 0.4388 0.0815 0.022 Uiso 1 1 calc R . .
C7 C -0.1498(2) 0.58302(17) 0.06166(10) 0.0222(4) Uani 1 1 d . . .
H7 H -0.1072 0.6397 0.0402 0.027 Uiso 1 1 calc R . .
C8 C -0.2965(2) 0.61917(18) 0.06824(10) 0.0247(4) Uani 1 1 d . . .
H8 H -0.3568 0.7007 0.0505 0.030 Uiso 1 1 calc R . .
C9 C -0.3540(2) 0.53389(18) 0.10133(11) 0.0240(4) Uani 1 1 d . . .
H9 H -0.4546 0.5564 0.1070 0.029 Uiso 1 1 calc R . .
C10 C -0.26274(19) 0.41501(17) 0.12622(10) 0.0195(4) Uani 1 1 d . . .
H10 H -0.3030 0.3574 0.1495 0.023 Uiso 1 1 calc R . .
C11 C 0.11822(17) 0.17274(15) 0.22602(9) 0.0139(3) Uani 1 1 d . . .
C12 C 0.24488(19) 0.07877(17) 0.32967(10) 0.0193(4) Uani 1 1 d . . .
H12 H 0.3029 0.0166 0.3662 0.023 Uiso 1 1 calc R . .
C13 C 0.18962(19) 0.19702(17) 0.32914(10) 0.0193(4) Uani 1 1 d . . .
H13 H 0.2007 0.2351 0.3651 0.023 Uiso 1 1 calc R . .
C14 C 0.25332(18) -0.05693(16) 0.25210(9) 0.0160(3) Uani 1 1 d . . .
C15 C 0.17912(19) -0.13166(16) 0.28478(9) 0.0170(3) Uani 1 1 d . . .
C16 C 0.2367(2) -0.25005(17) 0.27336(10) 0.0206(4) Uani 1 1 d . . .
H16 H 0.1876 -0.3026 0.2931 0.025 Uiso 1 1 calc R . .
C17 C 0.3637(2) -0.29177(17) 0.23380(10) 0.0243(4) Uani 1 1 d . . .
H17 H 0.4001 -0.3721 0.2260 0.029 Uiso 1 1 calc R . .
C18 C 0.4382(2) -0.21755(17) 0.20548(10) 0.0216(4) Uani 1 1 d . . .
H18 H 0.5271 -0.2488 0.1800 0.026 Uiso 1 1 calc R . .
C19 C 0.38572(19) -0.09799(16) 0.21356(9) 0.0175(3) Uani 1 1 d . . .
C20 C 0.47277(19) -0.01979(18) 0.18640(10) 0.0219(4) Uani 1 1 d . . .
H20 H 0.4061 0.0666 0.1815 0.026 Uiso 1 1 calc R . .
C21 C 0.5841(2) -0.0455(2) 0.24239(12) 0.0316(5) Uani 1 1 d . . .
H21A H 0.5358 -0.0309 0.2896 0.047 Uiso 1 1 calc R . .
H21B H 0.6369 0.0079 0.2252 0.047 Uiso 1 1 calc R . .
H21C H 0.6509 -0.1298 0.2482 0.047 Uiso 1 1 calc R . .
C22 C 0.5473(2) -0.0369(2) 0.11154(12) 0.0331(5) Uani 1 1 d . . .
H22A H 0.6233 -0.1175 0.1165 0.050 Uiso 1 1 calc R . .
H22B H 0.5888 0.0244 0.0931 0.050 Uiso 1 1 calc R . .
H22C H 0.4775 -0.0285 0.0772 0.050 Uiso 1 1 calc R . .
C23 C 0.0465(2) -0.09139(18) 0.33421(10) 0.0206(4) Uani 1 1 d . . .
H23 H 0.0034 -0.0011 0.3233 0.025 Uiso 1 1 calc R . .
C24 C -0.0661(2) -0.13807(19) 0.32154(11) 0.0272(4) Uani 1 1 d . . .
H24A H -0.0837 -0.1186 0.2692 0.041 Uiso 1 1 calc R . .
H24B H -0.1553 -0.0996 0.3482 0.041 Uiso 1 1 calc R . .
H24C H -0.0313 -0.2258 0.3392 0.041 Uiso 1 1 calc R . .
C25 C 0.0869(2) -0.1350(2) 0.41462(11) 0.0328(5) Uani 1 1 d . . .
H25A H 0.1316 -0.2234 0.4259 0.049 Uiso 1 1 calc R . .
H25B H 0.0007 -0.1084 0.4459 0.049 Uiso 1 1 calc R . .
H25C H 0.1542 -0.1011 0.4235 0.049 Uiso 1 1 calc R . .
C26 C 0.04863(19) 0.38375(16) 0.24830(10) 0.0170(3) Uani 1 1 d . . .
C27 C 0.1326(2) 0.44579(18) 0.20824(10) 0.0212(4) Uani 1 1 d . . .
C28 C 0.0721(2) 0.57228(19) 0.19783(11) 0.0281(4) Uani 1 1 d . . .
H28 H 0.1254 0.6182 0.1715 0.034 Uiso 1 1 calc R . .
C29 C -0.0625(3) 0.63076(19) 0.22511(11) 0.0310(5) Uani 1 1 d . . .
H29 H -0.1011 0.7164 0.2172 0.037 Uiso 1 1 calc R . .
C30 C -0.1431(2) 0.56644(18) 0.26408(11) 0.0265(4) Uani 1 1 d . . .
H30 H -0.2365 0.6087 0.2821 0.032 Uiso 1 1 calc R . .
C31 C -0.0884(2) 0.44034(17) 0.27704(10) 0.0188(4) Uani 1 1 d . . .
C32 C -0.17358(19) 0.36816(18) 0.32138(10) 0.0214(4) Uani 1 1 d . . .
H32 H -0.1406 0.2894 0.3054 0.026 Uiso 1 1 calc R . .
C33 C -0.3347(2) 0.4326(2) 0.31003(11) 0.0304(5) Uani 1 1 d . . .
H33A H -0.3730 0.5010 0.3348 0.046 Uiso 1 1 calc R . .
H33B H -0.3821 0.3760 0.3304 0.046 Uiso 1 1 calc R . .
H33C H -0.3520 0.4620 0.2576 0.046 Uiso 1 1 calc R . .
C34 C -0.1464(2) 0.3413(2) 0.40323(11) 0.0345(5) Uani 1 1 d . . .
H34A H -0.0449 0.2926 0.4116 0.052 Uiso 1 1 calc R . .
H34B H -0.2040 0.2967 0.4308 0.052 Uiso 1 1 calc R . .
H34C H -0.1730 0.4174 0.4195 0.052 Uiso 1 1 calc R . .
C35 C 0.2799(2) 0.3808(2) 0.17649(11) 0.0291(5) Uani 1 1 d . . .
H35 H 0.2816 0.3039 0.1667 0.035 Uiso 1 1 calc R . .
C36 C 0.3967(2) 0.3475(2) 0.23042(13) 0.0389(5) Uani 1 1 d . . .
H36A H 0.4019 0.4214 0.2386 0.058 Uiso 1 1 calc R . .
H36B H 0.4888 0.2985 0.2103 0.058 Uiso 1 1 calc R . .
H36C H 0.3742 0.3013 0.2769 0.058 Uiso 1 1 calc R . .
C37 C 0.3152(3) 0.4535(3) 0.10404(12) 0.0436(6) Uani 1 1 d . . .
H37A H 0.2407 0.4746 0.0692 0.065 Uiso 1 1 calc R . .
H37B H 0.4077 0.4049 0.0841 0.065 Uiso 1 1 calc R . .
H37C H 0.3196 0.5275 0.1124 0.065 Uiso 1 1 calc R . .
C91 C 0.6073(2) 0.6616(2) 0.46427(12) 0.0318(5) Uani 1 1 d . . .
C92 C 0.7344(3) 0.6830(3) 0.44997(14) 0.0451(6) Uani 1 1 d . . .
H92 H 0.7482 0.7316 0.4046 0.054 Uiso 1 1 calc R . .
C93 C 0.8374(3) 0.6354(3) 0.49985(17) 0.0578(8) Uani 1 1 d . . .
H93 H 0.9226 0.6512 0.4890 0.069 Uiso 1 1 calc R . .
C94 C 0.8206(3) 0.5630(3) 0.56758(16) 0.0522(7) Uani 1 1 d . . .
H94 H 0.8932 0.5292 0.6025 0.063 Uiso 1 1 calc R . .
C95 C 0.6963(3) 0.5427(2) 0.58149(14) 0.0469(6) Uani 1 1 d . . .
H95 H 0.6819 0.4951 0.6271 0.056 Uiso 1 1 calc R . .
C96 C 0.5924(2) 0.5898(2) 0.53076(12) 0.0310(5) Uani 1 1 d . . .
H96 H 0.5081 0.5728 0.5416 0.037 Uiso 1 1 calc R . .
C97 C 0.4934(3) 0.7160(2) 0.41020(14) 0.0442(6) Uani 1 1 d . . .
H97A H 0.4222 0.7908 0.4225 0.066 Uiso 1 1 calc R . .
H97B H 0.4474 0.6592 0.4111 0.066 Uiso 1 1 calc R . .
H97C H 0.5352 0.7339 0.3612 0.066 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
Rh1 O2 1.9819(13) . ?
Rh1 O1 1.9884(12) . ?
Rh1 C11 2.0081(17) . ?
Rh1 N2 2.1462(15) . ?
Rh1 N1 2.1541(15) . ?
Rh1 Cl1 2.4057(4) . ?
O1 O2 1.4399(17) . ?
N1 C1 1.344(2) . ?
N1 C5 1.347(2) . ?
N2 C10 1.342(2) . ?
N2 C6 1.349(2) . ?
N3 C11 1.373(2) . ?
N3 C12 1.389(2) . ?
N3 C14 1.450(2) . ?
N4 C11 1.362(2) . ?
N4 C13 1.384(2) . ?
N4 C26 1.446(2) . ?
C1 C2 1.388(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.336(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.401(2) . ?
C14 C19 1.412(2) . ?
C15 C16 1.399(3) . ?
C15 C23 1.521(2) . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.518(2) . ?
C20 C22 1.535(3) . ?
C20 C21 1.535(3) . ?
C20 H20 1.0000 . ?
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 C25 1.531(3) . ?
C23 C24 1.536(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.397(3) . ?
C26 C27 1.403(2) . ?
C27 C28 1.404(3) . ?
C27 C35 1.519(3) . ?
C28 C29 1.372(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.523(2) . ?
C32 C33 1.532(3) . ?
C32 C34 1.534(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.527(3) . ?
C35 C37 1.531(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C91 C96 1.381(3) . ?
C91 C92 1.403(3) . ?
C91 C97 1.479(3) . ?
C92 C93 1.351(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.407(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.368(4) . ?
C94 H94 0.9500 . ?
C95 C96 1.369(4) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 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
O2 Rh1 O1 42.53(5) . . ?
O2 Rh1 C11 86.67(6) . . ?
O1 Rh1 C11 90.04(6) . . ?
O2 Rh1 N2 151.26(5) . . ?
O1 Rh1 N2 109.33(5) . . ?
C11 Rh1 N2 101.44(6) . . ?
O2 Rh1 N1 85.75(6) . . ?
O1 Rh1 N1 88.04(5) . . ?
C11 Rh1 N1 170.67(6) . . ?
N2 Rh1 N1 87.80(6) . . ?
O2 Rh1 Cl1 118.83(4) . . ?
O1 Rh1 Cl1 161.34(4) . . ?
C11 Rh1 Cl1 89.37(5) . . ?
N2 Rh1 Cl1 89.05(4) . . ?
N1 Rh1 Cl1 89.54(4) . . ?
O2 O1 Rh1 68.49(7) . . ?
O1 O2 Rh1 68.98(7) . . ?
C1 N1 C5 117.51(16) . . ?
C1 N1 Rh1 118.76(12) . . ?
C5 N1 Rh1 122.71(12) . . ?
C10 N2 C6 117.40(16) . . ?
C10 N2 Rh1 126.61(12) . . ?
C6 N2 Rh1 114.73(12) . . ?
C11 N3 C12 111.14(14) . . ?
C11 N3 C14 130.43(15) . . ?
C12 N3 C14 118.35(14) . . ?
C11 N4 C13 112.06(15) . . ?
C11 N4 C26 128.82(15) . . ?
C13 N4 C26 118.99(15) . . ?
N1 C1 C2 122.90(18) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.19(19) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 118.48(18) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 119.19(19) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.69(18) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N2 C6 C7 123.28(17) . . ?
N2 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C8 C7 C6 118.97(18) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 118.52(18) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C10 119.31(18) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 122.48(17) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N4 C11 N3 103.02(14) . . ?
N4 C11 Rh1 131.64(13) . . ?
N3 C11 Rh1 125.34(12) . . ?
C13 C12 N3 107.12(16) . . ?
C13 C12 H12 126.4 . . ?
N3 C12 H12 126.4 . . ?
C12 C13 N4 106.65(16) . . ?
C12 C13 H13 126.7 . . ?
N4 C13 H13 126.7 . . ?
C15 C14 C19 123.25(16) . . ?
C15 C14 N3 118.23(15) . . ?
C19 C14 N3 117.99(15) . . ?
C16 C15 C14 116.95(16) . . ?
C16 C15 C23 120.00(16) . . ?
C14 C15 C23 122.97(16) . . ?
C17 C16 C15 121.07(17) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.53(18) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 121.40(17) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 116.63(16) . . ?
C18 C19 C20 120.89(16) . . ?
C14 C19 C20 122.35(16) . . ?
C19 C20 C22 112.90(16) . . ?
C19 C20 C21 110.26(15) . . ?
C22 C20 C21 109.68(16) . . ?
C19 C20 H20 107.9 . . ?
C22 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
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 . . ?
C15 C23 C25 110.23(16) . . ?
C15 C23 C24 112.10(16) . . ?
C25 C23 C24 109.33(16) . . ?
C15 C23 H23 108.4 . . ?
C25 C23 H23 108.4 . . ?
C24 C23 H23 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 123.96(17) . . ?
C31 C26 N4 118.22(15) . . ?
C27 C26 N4 117.61(16) . . ?
C26 C27 C28 116.39(18) . . ?
C26 C27 C35 122.26(17) . . ?
C28 C27 C35 121.34(17) . . ?
C29 C28 C27 121.13(18) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.94(19) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 120.72(19) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C30 116.86(17) . . ?
C26 C31 C32 121.66(16) . . ?
C30 C31 C32 121.48(17) . . ?
C31 C32 C33 112.69(16) . . ?
C31 C32 C34 110.79(16) . . ?
C33 C32 C34 108.89(16) . . ?
C31 C32 H32 108.1 . . ?
C33 C32 H32 108.1 . . ?
C34 C32 H32 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 C36 111.64(17) . . ?
C27 C35 C37 112.9(2) . . ?
C36 C35 C37 109.26(17) . . ?
C27 C35 H35 107.6 . . ?
C36 C35 H35 107.6 . . ?
C37 C35 H35 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C96 C91 C92 117.5(2) . . ?
C96 C91 C97 121.7(2) . . ?
C92 C91 C97 120.8(2) . . ?
C93 C92 C91 120.9(2) . . ?
C93 C92 H92 119.5 . . ?
C91 C92 H92 119.5 . . ?
C92 C93 C94 121.1(3) . . ?
C92 C93 H93 119.5 . . ?
C94 C93 H93 119.5 . . ?
C95 C94 C93 117.9(3) . . ?
C95 C94 H94 121.1 . . ?
C93 C94 H94 121.1 . . ?
C94 C95 C96 121.2(2) . . ?
C94 C95 H95 119.4 . . ?
C96 C95 H95 119.4 . . ?
C95 C96 C91 121.5(2) . . ?
C95 C96 H96 119.3 . . ?
C91 C96 H96 119.3 . . ?
C91 C97 H97A 109.5 . . ?
C91 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C91 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 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
C11 Rh1 O1 O2 85.02(8) . . . . ?
N2 Rh1 O1 O2 -172.83(7) . . . . ?
N1 Rh1 O1 O2 -85.85(8) . . . . ?
Cl1 Rh1 O1 O2 -3.11(17) . . . . ?
C11 Rh1 O2 O1 -93.70(8) . . . . ?
N2 Rh1 O2 O1 14.18(15) . . . . ?
N1 Rh1 O2 O1 91.74(8) . . . . ?
Cl1 Rh1 O2 O1 178.86(6) . . . . ?
O2 Rh1 N1 C1 -18.66(13) . . . . ?
O1 Rh1 N1 C1 23.87(13) . . . . ?
N2 Rh1 N1 C1 133.31(13) . . . . ?
Cl1 Rh1 N1 C1 -137.62(13) . . . . ?
O2 Rh1 N1 C5 149.49(15) . . . . ?
O1 Rh1 N1 C5 -167.98(15) . . . . ?
N2 Rh1 N1 C5 -58.54(14) . . . . ?
Cl1 Rh1 N1 C5 30.53(14) . . . . ?
O2 Rh1 N2 C10 148.06(14) . . . . ?
O1 Rh1 N2 C10 158.17(14) . . . . ?
C11 Rh1 N2 C10 -107.72(15) . . . . ?
N1 Rh1 N2 C10 71.02(15) . . . . ?
Cl1 Rh1 N2 C10 -18.56(14) . . . . ?
O2 Rh1 N2 C6 -18.76(19) . . . . ?
O1 Rh1 N2 C6 -8.65(14) . . . . ?
C11 Rh1 N2 C6 85.46(13) . . . . ?
N1 Rh1 N2 C6 -95.80(12) . . . . ?
Cl1 Rh1 N2 C6 174.62(12) . . . . ?
C5 N1 C1 C2 -1.5(3) . . . . ?
Rh1 N1 C1 C2 167.23(14) . . . . ?
N1 C1 C2 C3 0.2(3) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C1 N1 C5 C4 1.2(3) . . . . ?
Rh1 N1 C5 C4 -167.13(14) . . . . ?
C3 C4 C5 N1 0.5(3) . . . . ?
C10 N2 C6 C7 -0.7(3) . . . . ?
Rh1 N2 C6 C7 167.40(14) . . . . ?
N2 C6 C7 C8 -0.8(3) . . . . ?
C6 C7 C8 C9 1.3(3) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C6 N2 C10 C9 1.6(3) . . . . ?
Rh1 N2 C10 C9 -164.93(14) . . . . ?
C8 C9 C10 N2 -1.0(3) . . . . ?
C13 N4 C11 N3 -0.20(18) . . . . ?
C26 N4 C11 N3 175.49(15) . . . . ?
C13 N4 C11 Rh1 179.95(12) . . . . ?
C26 N4 C11 Rh1 -4.4(3) . . . . ?
C12 N3 C11 N4 0.14(18) . . . . ?
C14 N3 C11 N4 -176.40(15) . . . . ?
C12 N3 C11 Rh1 -179.99(11) . . . . ?
C14 N3 C11 Rh1 3.5(2) . . . . ?
O2 Rh1 C11 N4 138.25(15) . . . . ?
O1 Rh1 C11 N4 95.83(15) . . . . ?
N2 Rh1 C11 N4 -13.92(16) . . . . ?
Cl1 Rh1 C11 N4 -102.82(15) . . . . ?
O2 Rh1 C11 N3 -41.58(14) . . . . ?
O1 Rh1 C11 N3 -84.00(14) . . . . ?
N2 Rh1 C11 N3 166.26(13) . . . . ?
Cl1 Rh1 C11 N3 77.36(13) . . . . ?
C11 N3 C12 C13 0.0(2) . . . . ?
C14 N3 C12 C13 176.97(15) . . . . ?
N3 C12 C13 N4 -0.09(19) . . . . ?
C11 N4 C13 C12 0.2(2) . . . . ?
C26 N4 C13 C12 -175.97(15) . . . . ?
C11 N3 C14 C15 -98.8(2) . . . . ?
C12 N3 C14 C15 84.8(2) . . . . ?
C11 N3 C14 C19 89.2(2) . . . . ?
C12 N3 C14 C19 -87.11(19) . . . . ?
C19 C14 C15 C16 -4.6(3) . . . . ?
N3 C14 C15 C16 -176.08(15) . . . . ?
C19 C14 C15 C23 172.05(16) . . . . ?
N3 C14 C15 C23 0.6(3) . . . . ?
C14 C15 C16 C17 2.3(3) . . . . ?
C23 C15 C16 C17 -174.47(17) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C16 C17 C18 C19 -2.3(3) . . . . ?
C17 C18 C19 C14 0.1(3) . . . . ?
C17 C18 C19 C20 176.16(17) . . . . ?
C15 C14 C19 C18 3.4(3) . . . . ?
N3 C14 C19 C18 174.92(16) . . . . ?
C15 C14 C19 C20 -172.54(16) . . . . ?
N3 C14 C19 C20 -1.0(3) . . . . ?
C18 C19 C20 C22 41.7(2) . . . . ?
C14 C19 C20 C22 -142.52(18) . . . . ?
C18 C19 C20 C21 -81.4(2) . . . . ?
C14 C19 C20 C21 94.4(2) . . . . ?
C16 C15 C23 C25 79.7(2) . . . . ?
C14 C15 C23 C25 -96.9(2) . . . . ?
C16 C15 C23 C24 -42.4(2) . . . . ?
C14 C15 C23 C24 141.08(18) . . . . ?
C11 N4 C26 C31 97.1(2) . . . . ?
C13 N4 C26 C31 -87.5(2) . . . . ?
C11 N4 C26 C27 -88.1(2) . . . . ?
C13 N4 C26 C27 87.4(2) . . . . ?
C31 C26 C27 C28 0.4(3) . . . . ?
N4 C26 C27 C28 -174.13(16) . . . . ?
C31 C26 C27 C35 -178.62(17) . . . . ?
N4 C26 C27 C35 6.9(3) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C35 C27 C28 C29 178.39(19) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C28 C29 C30 C31 0.6(3) . . . . ?
C27 C26 C31 C30 0.3(3) . . . . ?
N4 C26 C31 C30 174.80(16) . . . . ?
C27 C26 C31 C32 -178.82(17) . . . . ?
N4 C26 C31 C32 -4.3(3) . . . . ?
C29 C30 C31 C26 -0.8(3) . . . . ?
C29 C30 C31 C32 178.33(18) . . . . ?
C26 C31 C32 C33 -146.41(18) . . . . ?
C30 C31 C32 C33 34.5(3) . . . . ?
C26 C31 C32 C34 91.3(2) . . . . ?
C30 C31 C32 C34 -87.8(2) . . . . ?
C26 C27 C35 C36 -89.7(2) . . . . ?
C28 C27 C35 C36 91.3(2) . . . . ?
C26 C27 C35 C37 146.73(19) . . . . ?
C28 C27 C35 C37 -32.2(3) . . . . ?
C96 C91 C92 C93 -0.4(4) . . . . ?
C97 C91 C92 C93 178.7(3) . . . . ?
C91 C92 C93 C94 0.0(5) . . . . ?
C92 C93 C94 C95 -0.3(5) . . . . ?
C93 C94 C95 C96 1.0(4) . . . . ?
C94 C95 C96 C91 -1.3(4) . . . . ?
C92 C91 C96 C95 1.0(3) . . . . ?
C97 C91 C96 C95 -178.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.904
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.078

# start Validation Reply Form
_vrf_CHEMW03_fjl167dss           
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: ...
;
_vrf_PLAT043_fjl167dss           
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      46.07 Check 
RESPONSE: The contribution of a highly disordered half toluene molecule
has been eliminated from the structure factor list using the SQUEEZE program
approximation. This contribution has been included in the final CIF file
for the proper calculation of molecular parameters (molecular weight, 
absorption coefficient, calculated density, etc.)
;
_vrf_PLAT601_fjl167dss           
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        177 Ang3  
RESPONSE: The contribution of a highly disordered half toluene molecule
has been eliminated from the structure factor list using the SQUEEZE program
approximation. This estimated void volume  would be occupied by the 
disordered half toluene molecule.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/hexane'
_chemical_properties_physical    Moisture-sensitive
