# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/cc1j5jy5
_database_code_depnum_ccdc_archive 'CCDC 1405507'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H40 Cl N2 O3 Rh'
_chemical_formula_weight         590.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.05640(10)
_cell_length_b                   15.75740(10)
_cell_length_c                   17.17330(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2721.33(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    26935
_cell_measurement_theta_min      5.1520
_cell_measurement_theta_max      70.6140

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.121
_exptl_absorpt_coefficient_mu    6.224
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.43986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0662
_diffrn_reflns_number            32210
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.807
_diffrn_reflns_theta_max         70.631
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5224
_reflns_number_gt                5206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.37.35'

_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.3(CCDC, 2014)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+1.3636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00115(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2246 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5224
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.49413(2) 0.91101(2) 0.15076(2) 0.01273(8) Uani 1 1 d . . . . .
Cl1 Cl 0.34401(7) 0.90883(6) 0.04165(4) 0.02453(16) Uani 1 1 d . . . . .
O1 O 0.5216(2) 0.64220(13) 0.14627(14) 0.0236(5) Uani 1 1 d . . . . .
O2 O 0.4678(2) 0.77759(12) 0.14969(13) 0.0203(4) Uani 1 1 d . . . . .
N1 N 0.6946(2) 0.81407(15) 0.05427(15) 0.0162(5) Uani 1 1 d . . . . .
N2 N 0.6942(3) 0.94247(16) 0.01303(15) 0.0178(5) Uani 1 1 d . . . . .
C1 C 0.5753(3) 1.0026(2) 0.23352(18) 0.0186(6) Uani 1 1 d . . . . .
C2 C 0.4612(3) 1.03663(18) 0.19522(18) 0.0183(6) Uani 1 1 d . . . . .
C3 C 0.3475(3) 0.9860(2) 0.21726(18) 0.0201(6) Uani 1 1 d . . . . .
C4 C 0.3918(3) 0.9183(2) 0.26346(17) 0.0204(6) Uani 1 1 d . . . . .
C5 C 0.5350(3) 0.92692(18) 0.27311(17) 0.0187(6) Uani 1 1 d . . . . .
C6 C 0.7068(4) 1.0449(2) 0.2400(2) 0.0302(8) Uani 1 1 d . . . . .
H6A H 0.7105 1.0776 0.2885 0.045 Uiso 1 1 calc R U . . .
H6B H 0.7194 1.0831 0.1956 0.045 Uiso 1 1 calc R U . . .
H6C H 0.7772 1.0019 0.2401 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4555(4) 1.1185(2) 0.1517(2) 0.0296(7) Uani 1 1 d . . . . .
H7A H 0.4331 1.1646 0.1877 0.044 Uiso 1 1 calc R U . . .
H7B H 0.3875 1.1149 0.1110 0.044 Uiso 1 1 calc R U . . .
H7C H 0.5422 1.1299 0.1278 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2070(3) 1.0045(3) 0.1944(2) 0.0339(8) Uani 1 1 d . . . . .
H8A H 0.2045 1.0557 0.1620 0.051 Uiso 1 1 calc R U . . .
H8B H 0.1711 0.9565 0.1649 0.051 Uiso 1 1 calc R U . . .
H8C H 0.1533 1.0136 0.2413 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3099(4) 0.8482(2) 0.2960(2) 0.0330(8) Uani 1 1 d . . . . .
H9A H 0.2189 0.8525 0.2760 0.049 Uiso 1 1 calc R U . . .
H9B H 0.3086 0.8523 0.3529 0.049 Uiso 1 1 calc R U . . .
H9C H 0.3482 0.7935 0.2806 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6171(4) 0.8744(2) 0.3271(2) 0.0322(8) Uani 1 1 d . . . . .
H10A H 0.7116 0.8834 0.3158 0.048 Uiso 1 1 calc R U . . .
H10B H 0.5951 0.8143 0.3200 0.048 Uiso 1 1 calc R U . . .
H10C H 0.5985 0.8910 0.3810 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6454(3) 0.89253(18) 0.07103(16) 0.0141(6) Uani 1 1 d . . . . .
C12 C 0.7704(3) 0.8150(2) -0.0126(2) 0.0225(7) Uani 1 1 d . . . . .
H12 H 0.8135 0.7678 -0.0360 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7716(3) 0.8956(2) -0.03816(19) 0.0241(7) Uani 1 1 d . . . . .
H13 H 0.8168 0.9166 -0.0828 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6840(3) 1.03335(19) 0.00537(17) 0.0176(6) Uani 1 1 d . . . . .
C15 C 0.7801(3) 1.0835(2) 0.04224(18) 0.0193(6) Uani 1 1 d . . . . .
C16 C 0.7707(3) 1.1712(2) 0.03454(19) 0.0229(7) Uani 1 1 d . . . . .
H16 H 0.8331 1.2062 0.0610 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6725(4) 1.2093(2) -0.0109(2) 0.0247(7) Uani 1 1 d . . . . .
C18 C 0.5856(3) 1.1567(2) -0.0514(2) 0.0251(7) Uani 1 1 d . . . . .
H18 H 0.5209 1.1818 -0.0845 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5897(3) 1.06863(19) -0.04528(19) 0.0210(6) Uani 1 1 d . . . . .
C20 C 0.8970(3) 1.0445(2) 0.0835(2) 0.0250(7) Uani 1 1 d . . . . .
H20A H 0.9633 1.0264 0.0452 0.038 Uiso 1 1 calc R U . . .
H20B H 0.8672 0.9953 0.1137 0.038 Uiso 1 1 calc R U . . .
H20C H 0.9367 1.0865 0.1187 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6639(4) 1.3046(2) -0.0182(2) 0.0341(8) Uani 1 1 d . . . . .
H21A H 0.6445 1.3198 -0.0724 0.051 Uiso 1 1 calc R U . . .
H21B H 0.7487 1.3300 -0.0026 0.051 Uiso 1 1 calc R U . . .
H21C H 0.5928 1.3259 0.0156 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5025(4) 1.0158(2) -0.09777(19) 0.0292(7) Uani 1 1 d . . . . .
H22A H 0.4090 1.0299 -0.0882 0.044 Uiso 1 1 calc R U . . .
H22B H 0.5174 0.9555 -0.0870 0.044 Uiso 1 1 calc R U . . .
H22C H 0.5245 1.0278 -0.1523 0.044 Uiso 1 1 calc R U . . .
C23 C 0.5474(3) 0.71789(18) 0.13454(17) 0.0162(6) Uani 1 1 d . . . . .
C24 C 0.6867(3) 0.73727(19) 0.10325(17) 0.0175(6) Uani 1 1 d . . . . .
H24 H 0.7128 0.6883 0.0695 0.021 Uiso 1 1 calc R U . . .
C25 C 0.7848(3) 0.7390(2) 0.1718(2) 0.0262(7) Uani 1 1 d . . . . .
H25A H 0.7641 0.6906 0.2064 0.031 Uiso 1 1 calc R U . . .
H25B H 0.7689 0.7916 0.2019 0.031 Uiso 1 1 calc R U . . .
C26 C 0.9348(3) 0.7350(2) 0.1511(2) 0.0337(8) Uani 1 1 d . . . . .
H26 H 0.9462 0.6979 0.1044 0.040 Uiso 1 1 calc R U . . .
C27 C 0.9913(4) 0.8218(3) 0.1328(3) 0.0467(10) Uani 1 1 d . . . . .
H27A H 0.9417 0.8471 0.0895 0.070 Uiso 1 1 calc R U . . .
H27B H 0.9835 0.8584 0.1788 0.070 Uiso 1 1 calc R U . . .
H27C H 1.0851 0.8163 0.1184 0.070 Uiso 1 1 calc R U . . .
C28 C 1.0122(5) 0.6970(3) 0.2181(3) 0.0516(11) Uani 1 1 d . . . . .
H28A H 0.9764 0.6407 0.2304 0.077 Uiso 1 1 calc R U . . .
H28B H 1.1061 0.6917 0.2035 0.077 Uiso 1 1 calc R U . . .
H28C H 1.0044 0.7338 0.2639 0.077 Uiso 1 1 calc R U . . .
O21 O 0.6218(3) 0.49824(17) 0.07020(17) 0.0366(6) Uani 1 1 d . . . . .
H21D H 0.600(5) 0.546(4) 0.092(3) 0.050 Uiso 1 1 d . . . . .
H21E H 0.685(5) 0.513(3) 0.037(3) 0.050 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 C11 2.068(3) . ?
Rh1 O2 2.1191(19) . ?
Rh1 C2 2.147(3) . ?
Rh1 C5 2.156(3) . ?
Rh1 C1 2.184(3) . ?
Rh1 C4 2.195(3) . ?
Rh1 C3 2.208(3) . ?
Rh1 Cl1 2.4065(7) . ?
O1 C23 1.237(4) . ?
O2 C23 1.262(4) . ?
N1 C11 1.362(4) . ?
N1 C12 1.378(4) . ?
N1 C24 1.476(4) . ?
N2 C11 1.361(4) . ?
N2 C13 1.387(4) . ?
N2 C14 1.442(4) . ?
C1 C2 1.428(4) . ?
C1 C5 1.431(4) . ?
C1 C6 1.485(4) . ?
C2 C3 1.444(4) . ?
C2 C7 1.492(4) . ?
C3 C4 1.403(5) . ?
C3 C8 1.496(5) . ?
C4 C5 1.456(4) . ?
C4 C9 1.487(4) . ?
C5 C10 1.492(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.345(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.401(4) . ?
C14 C15 1.399(5) . ?
C15 C16 1.392(4) . ?
C15 C20 1.504(4) . ?
C16 C17 1.394(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(5) . ?
C17 C21 1.510(4) . ?
C18 C19 1.393(5) . ?
C18 H18 0.9500 . ?
C19 C22 1.508(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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 C24 1.532(4) . ?
C24 C25 1.536(4) . ?
C24 H24 1.0000 . ?
C25 C26 1.550(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C28 1.514(6) . ?
C26 C27 1.514(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O21 H21D 0.87(6) . ?
O21 H21E 0.89(6) . ?

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
C11 Rh1 O2 86.93(10) . . ?
C11 Rh1 C2 118.60(11) . . ?
O2 Rh1 C2 153.95(10) . . ?
C11 Rh1 C5 121.44(12) . . ?
O2 Rh1 C5 98.50(10) . . ?
C2 Rh1 C5 64.88(11) . . ?
C11 Rh1 C1 104.41(11) . . ?
O2 Rh1 C1 135.07(11) . . ?
C2 Rh1 C1 38.48(12) . . ?
C5 Rh1 C1 38.50(12) . . ?
C11 Rh1 C4 159.45(12) . . ?
O2 Rh1 C4 90.05(10) . . ?
C2 Rh1 C4 64.28(12) . . ?
C5 Rh1 C4 39.09(12) . . ?
C1 Rh1 C4 64.34(12) . . ?
C11 Rh1 C3 155.41(12) . . ?
O2 Rh1 C3 116.90(10) . . ?
C2 Rh1 C3 38.70(12) . . ?
C5 Rh1 C3 63.94(11) . . ?
C1 Rh1 C3 63.85(12) . . ?
C4 Rh1 C3 37.15(12) . . ?
C11 Rh1 Cl1 86.79(8) . . ?
O2 Rh1 Cl1 84.30(6) . . ?
C2 Rh1 Cl1 101.14(9) . . ?
C5 Rh1 Cl1 151.66(8) . . ?
C1 Rh1 Cl1 138.66(9) . . ?
C4 Rh1 Cl1 113.14(9) . . ?
C3 Rh1 Cl1 89.51(8) . . ?
C23 O2 Rh1 131.46(19) . . ?
C11 N1 C12 111.6(2) . . ?
C11 N1 C24 127.2(2) . . ?
C12 N1 C24 120.9(2) . . ?
C11 N2 C13 111.0(3) . . ?
C11 N2 C14 128.0(3) . . ?
C13 N2 C14 120.7(3) . . ?
C2 C1 C5 107.7(3) . . ?
C2 C1 C6 125.5(3) . . ?
C5 C1 C6 126.2(3) . . ?
C2 C1 Rh1 69.39(16) . . ?
C5 C1 Rh1 69.69(16) . . ?
C6 C1 Rh1 132.7(2) . . ?
C1 C2 C3 107.9(3) . . ?
C1 C2 C7 125.9(3) . . ?
C3 C2 C7 125.3(3) . . ?
C1 C2 Rh1 72.14(17) . . ?
C3 C2 Rh1 72.93(17) . . ?
C7 C2 Rh1 128.7(2) . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 C8 126.6(3) . . ?
C2 C3 C8 124.9(3) . . ?
C4 C3 Rh1 70.92(17) . . ?
C2 C3 Rh1 68.38(16) . . ?
C8 C3 Rh1 126.8(2) . . ?
C3 C4 C5 107.9(3) . . ?
C3 C4 C9 127.1(3) . . ?
C5 C4 C9 125.1(3) . . ?
C3 C4 Rh1 71.93(17) . . ?
C5 C4 Rh1 68.98(16) . . ?
C9 C4 Rh1 123.5(2) . . ?
C1 C5 C4 107.7(3) . . ?
C1 C5 C10 126.9(3) . . ?
C4 C5 C10 124.5(3) . . ?
C1 C5 Rh1 71.81(17) . . ?
C4 C5 Rh1 71.92(17) . . ?
C10 C5 Rh1 130.3(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 N2 103.8(2) . . ?
N1 C11 Rh1 122.3(2) . . ?
N2 C11 Rh1 132.0(2) . . ?
C13 C12 N1 106.6(3) . . ?
C13 C12 H12 126.7 . . ?
N1 C12 H12 126.7 . . ?
C12 C13 N2 106.9(3) . . ?
C12 C13 H13 126.5 . . ?
N2 C13 H13 126.5 . . ?
C19 C14 C15 121.6(3) . . ?
C19 C14 N2 119.9(3) . . ?
C15 C14 N2 118.0(3) . . ?
C16 C15 C14 118.1(3) . . ?
C16 C15 C20 120.2(3) . . ?
C14 C15 C20 121.5(3) . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 118.0(3) . . ?
C18 C17 C21 121.0(3) . . ?
C16 C17 C21 121.0(3) . . ?
C17 C18 C19 122.5(3) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C14 117.5(3) . . ?
C18 C19 C22 119.2(3) . . ?
C14 C19 C22 123.1(3) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 O2 123.5(3) . . ?
O1 C23 C24 116.2(3) . . ?
O2 C23 C24 120.3(2) . . ?
N1 C24 C23 114.4(2) . . ?
N1 C24 C25 112.8(2) . . ?
C23 C24 C25 108.8(2) . . ?
N1 C24 H24 106.8 . . ?
C23 C24 H24 106.8 . . ?
C25 C24 H24 106.8 . . ?
C24 C25 C26 116.7(3) . . ?
C24 C25 H25A 108.1 . . ?
C26 C25 H25A 108.1 . . ?
C24 C25 H25B 108.1 . . ?
C26 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C28 C26 C27 108.8(3) . . ?
C28 C26 C25 110.1(3) . . ?
C27 C26 C25 112.1(3) . . ?
C28 C26 H26 108.6 . . ?
C27 C26 H26 108.6 . . ?
C25 C26 H26 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H21D O21 H21E 104(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 5.3(3) . . . . ?
C6 C1 C2 C3 -166.9(3) . . . . ?
Rh1 C1 C2 C3 64.6(2) . . . . ?
C5 C1 C2 C7 175.4(3) . . . . ?
C6 C1 C2 C7 3.2(5) . . . . ?
Rh1 C1 C2 C7 -125.3(3) . . . . ?
C5 C1 C2 Rh1 -59.4(2) . . . . ?
C6 C1 C2 Rh1 128.5(3) . . . . ?
C1 C2 C3 C4 -4.3(3) . . . . ?
C7 C2 C3 C4 -174.5(3) . . . . ?
Rh1 C2 C3 C4 59.8(2) . . . . ?
C1 C2 C3 C8 175.3(3) . . . . ?
C7 C2 C3 C8 5.1(5) . . . . ?
Rh1 C2 C3 C8 -120.6(3) . . . . ?
C1 C2 C3 Rh1 -64.1(2) . . . . ?
C7 C2 C3 Rh1 125.7(3) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
C8 C3 C4 C5 -177.9(3) . . . . ?
Rh1 C3 C4 C5 59.9(2) . . . . ?
C2 C3 C4 C9 -177.0(3) . . . . ?
C8 C3 C4 C9 3.4(5) . . . . ?
Rh1 C3 C4 C9 -118.8(3) . . . . ?
C2 C3 C4 Rh1 -58.2(2) . . . . ?
C8 C3 C4 Rh1 122.2(3) . . . . ?
C2 C1 C5 C4 -4.2(3) . . . . ?
C6 C1 C5 C4 167.9(3) . . . . ?
Rh1 C1 C5 C4 -63.4(2) . . . . ?
C2 C1 C5 C10 -173.6(3) . . . . ?
C6 C1 C5 C10 -1.5(5) . . . . ?
Rh1 C1 C5 C10 127.2(3) . . . . ?
C2 C1 C5 Rh1 59.2(2) . . . . ?
C6 C1 C5 Rh1 -128.7(3) . . . . ?
C3 C4 C5 C1 1.5(3) . . . . ?
C9 C4 C5 C1 -179.7(3) . . . . ?
Rh1 C4 C5 C1 63.3(2) . . . . ?
C3 C4 C5 C10 171.3(3) . . . . ?
C9 C4 C5 C10 -10.0(5) . . . . ?
Rh1 C4 C5 C10 -126.9(3) . . . . ?
C3 C4 C5 Rh1 -61.8(2) . . . . ?
C9 C4 C5 Rh1 117.0(3) . . . . ?
C12 N1 C11 N2 -0.7(3) . . . . ?
C24 N1 C11 N2 172.0(3) . . . . ?
C12 N1 C11 Rh1 165.5(2) . . . . ?
C24 N1 C11 Rh1 -21.9(4) . . . . ?
C13 N2 C11 N1 0.0(3) . . . . ?
C14 N2 C11 N1 -173.8(3) . . . . ?
C13 N2 C11 Rh1 -164.2(2) . . . . ?
C14 N2 C11 Rh1 22.0(5) . . . . ?
C11 N1 C12 C13 1.1(4) . . . . ?
C24 N1 C12 C13 -172.1(3) . . . . ?
N1 C12 C13 N2 -1.0(4) . . . . ?
C11 N2 C13 C12 0.6(4) . . . . ?
C14 N2 C13 C12 174.9(3) . . . . ?
C11 N2 C14 C19 -101.2(4) . . . . ?
C13 N2 C14 C19 85.5(4) . . . . ?
C11 N2 C14 C15 86.3(4) . . . . ?
C13 N2 C14 C15 -87.0(4) . . . . ?
C19 C14 C15 C16 7.3(4) . . . . ?
N2 C14 C15 C16 179.7(3) . . . . ?
C19 C14 C15 C20 -167.7(3) . . . . ?
N2 C14 C15 C20 4.7(4) . . . . ?
C14 C15 C16 C17 -2.6(5) . . . . ?
C20 C15 C16 C17 172.4(3) . . . . ?
C15 C16 C17 C18 -2.4(5) . . . . ?
C15 C16 C17 C21 179.8(3) . . . . ?
C16 C17 C18 C19 2.9(5) . . . . ?
C21 C17 C18 C19 -179.2(3) . . . . ?
C17 C18 C19 C14 1.5(5) . . . . ?
C17 C18 C19 C22 -173.2(3) . . . . ?
C15 C14 C19 C18 -6.8(4) . . . . ?
N2 C14 C19 C18 -179.0(3) . . . . ?
C15 C14 C19 C22 167.8(3) . . . . ?
N2 C14 C19 C22 -4.5(5) . . . . ?
Rh1 O2 C23 O1 170.2(2) . . . . ?
Rh1 O2 C23 C24 -7.0(4) . . . . ?
C11 N1 C24 C23 49.1(4) . . . . ?
C12 N1 C24 C23 -138.8(3) . . . . ?
C11 N1 C24 C25 -75.9(4) . . . . ?
C12 N1 C24 C25 96.1(3) . . . . ?
O1 C23 C24 N1 150.7(3) . . . . ?
O2 C23 C24 N1 -32.0(4) . . . . ?
O1 C23 C24 C25 -82.2(3) . . . . ?
O2 C23 C24 C25 95.2(3) . . . . ?
N1 C24 C25 C26 -66.9(4) . . . . ?
C23 C24 C25 C26 165.1(3) . . . . ?
C24 C25 C26 C28 -153.6(3) . . . . ?
C24 C25 C26 C27 85.1(4) . . . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.060

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_JT342
_database_code_depnum_ccdc_archive 'CCDC 1818181'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H36 Cl N2 O2 Rh, O'
_chemical_formula_sum            'C27 H36 Cl N2 O3 Rh'
_chemical_formula_weight         574.94
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.8757(4)
_cell_length_b                   15.8497(5)
_cell_length_c                   17.3332(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2713.11(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5819
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.41
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1192
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_T_max  0.941

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0717
_diffrn_reflns_av_uneti/neti     0.0709
_diffrn_reflns_number            18101
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.350
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             6134
_reflns_number_gt                5055
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6134
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
Flack x determined using 1916 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)



# ............... End of .RES file .............................................

#
# .HKL SHELXL file: JT342.hkl
#
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.50248(5) 0.58883(2) 0.35296(2) 0.01181(10) Uani 1 1 d . . . . .
Cl1 Cl 0.35664(16) 0.59925(10) 0.46351(8) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.5343(6) 0.5682(3) 0.2305(3) 0.0188(14) Uani 1 1 d . . . . .
C2 C 0.5706(6) 0.4917(3) 0.2716(3) 0.0190(12) Uani 1 1 d . . . . .
C3 C 0.4549(6) 0.4642(3) 0.3127(3) 0.0165(12) Uani 1 1 d . . . . .
C4 C 0.3419(6) 0.5190(3) 0.2922(3) 0.0176(12) Uani 1 1 d . . . . .
C5 C 0.3920(6) 0.5824(3) 0.2435(3) 0.0169(12) Uani 1 1 d . . . . .
C6 C 0.6222(7) 0.6168(4) 0.1763(3) 0.0291(15) Uani 1 1 d . . . . .
H6A H 0.602555 0.599635 0.123169 0.044 Uiso 1 1 calc R U . . .
H6B H 0.717557 0.605376 0.188004 0.044 Uiso 1 1 calc R U . . .
H6C H 0.604230 0.677267 0.182196 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7001(7) 0.4431(4) 0.2636(3) 0.0295(15) Uani 1 1 d . . . . .
H7A H 0.715766 0.409876 0.310410 0.044 Uiso 1 1 calc R U . . .
H7B H 0.775515 0.482490 0.256035 0.044 Uiso 1 1 calc R U . . .
H7C H 0.693805 0.405255 0.219032 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4453(6) 0.3850(3) 0.3591(4) 0.0274(13) Uani 1 1 d . . . . .
H8A H 0.414970 0.338652 0.325898 0.041 Uiso 1 1 calc R U . . .
H8B H 0.380283 0.392975 0.401173 0.041 Uiso 1 1 calc R U . . .
H8C H 0.534421 0.371355 0.380654 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1989(6) 0.5107(4) 0.3186(4) 0.0288(14) Uani 1 1 d . . . . .
H9A H 0.161403 0.566816 0.328832 0.043 Uiso 1 1 calc R U . . .
H9B H 0.195939 0.476899 0.365938 0.043 Uiso 1 1 calc R U . . .
H9C H 0.145306 0.482836 0.278402 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3152(7) 0.6548(4) 0.2100(3) 0.0296(15) Uani 1 1 d . . . . .
H10A H 0.301339 0.645320 0.154688 0.044 Uiso 1 1 calc R U . . .
H10B H 0.366712 0.707021 0.217567 0.044 Uiso 1 1 calc R U . . .
H10C H 0.227187 0.659666 0.235727 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5776(6) 0.7785(3) 0.3638(3) 0.0177(11) Uani 1 1 d . . . . .
C12 C 0.7154(6) 0.7545(3) 0.3960(3) 0.0177(12) Uani 1 1 d . . . . .
H12 H 0.748102 0.803610 0.426978 0.021 Uiso 1 1 calc R U . . .
C13 C 0.8225(6) 0.7382(4) 0.3328(3) 0.0278(14) Uani 1 1 d . . . . .
H13 H 0.790729 0.689840 0.300383 0.033 Uiso 1 1 calc R U . . .
C14 C 0.8388(8) 0.8145(4) 0.2809(4) 0.0429(19) Uani 1 1 d . . . . .
H14A H 0.751335 0.828507 0.257398 0.064 Uiso 1 1 calc R U . . .
H14B H 0.904688 0.801831 0.240217 0.064 Uiso 1 1 calc R U . . .
H14C H 0.870847 0.862534 0.311432 0.064 Uiso 1 1 calc R U . . .
C15 C 0.9612(7) 0.7155(4) 0.3658(4) 0.045(2) Uani 1 1 d . . . . .
H15A H 1.025571 0.706965 0.323489 0.068 Uiso 1 1 calc R U . . .
H15B H 0.953955 0.663531 0.396167 0.068 Uiso 1 1 calc R U . . .
H15C H 0.993104 0.761461 0.398981 0.068 Uiso 1 1 calc R U . . .
C16 C 0.7863(6) 0.6798(3) 0.5166(3) 0.0215(13) Uani 1 1 d . . . . .
H16 H 0.833391 0.725871 0.539215 0.026 Uiso 1 1 calc R U . . .
C17 C 0.7798(6) 0.6007(3) 0.5434(3) 0.0220(12) Uani 1 1 d . . . . .
H17 H 0.821576 0.579721 0.588870 0.026 Uiso 1 1 calc R U . . .
C18 C 0.6553(6) 0.6049(3) 0.4321(3) 0.0133(11) Uani 1 1 d . . . . .
C19 C 0.6874(6) 0.4646(3) 0.4982(3) 0.0147(11) Uani 1 1 d . . . . .
C20 C 0.5921(6) 0.4294(3) 0.5496(3) 0.0181(12) Uani 1 1 d . . . . .
C21 C 0.5867(6) 0.3417(3) 0.5532(3) 0.0196(12) Uani 1 1 d . . . . .
H21 H 0.522202 0.316210 0.586456 0.024 Uiso 1 1 calc R U . . .
C22 C 0.6711(6) 0.2902(3) 0.5105(3) 0.0209(13) Uani 1 1 d . . . . .
C23 C 0.7698(6) 0.3280(3) 0.4650(3) 0.0195(12) Uani 1 1 d . . . . .
H23 H 0.831220 0.293285 0.437249 0.023 Uiso 1 1 calc R U . . .
C24 C 0.7816(5) 0.4155(3) 0.4589(3) 0.0177(11) Uani 1 1 d . . . . .
C25 C 0.5040(8) 0.4820(3) 0.6021(3) 0.0262(11) Uani 1 1 d . . . . .
H25A H 0.409073 0.465629 0.595470 0.039 Uiso 1 1 calc R U . . .
H25B H 0.514855 0.541810 0.589206 0.039 Uiso 1 1 calc R U . . .
H25C H 0.531110 0.472692 0.655870 0.039 Uiso 1 1 calc R U . . .
C26 C 0.6585(7) 0.1952(3) 0.5134(4) 0.0286(15) Uani 1 1 d . . . . .
H26A H 0.645994 0.177135 0.567014 0.043 Uiso 1 1 calc R U . . .
H26B H 0.740924 0.169454 0.492518 0.043 Uiso 1 1 calc R U . . .
H26C H 0.580316 0.177391 0.482610 0.043 Uiso 1 1 calc R U . . .
C27 C 0.9000(6) 0.4551(3) 0.4171(3) 0.0227(13) Uani 1 1 d . . . . .
H27A H 0.868172 0.503308 0.386720 0.034 Uiso 1 1 calc R U . . .
H27B H 0.941478 0.413363 0.382788 0.034 Uiso 1 1 calc R U . . .
H27C H 0.967170 0.474397 0.454867 0.034 Uiso 1 1 calc R U . . .
N1 N 0.7101(5) 0.6812(3) 0.4487(2) 0.0166(10) Uani 1 1 d . . . . .
N2 N 0.7003(5) 0.5550(2) 0.4920(2) 0.0169(10) Uani 1 1 d . . . . .
O1 O 0.4916(5) 0.72183(18) 0.34851(19) 0.0216(7) Uani 1 1 d . . . . .
O2 O 0.5557(4) 0.8546(2) 0.3520(2) 0.0293(10) Uani 1 1 d . . . . .
O11 O 0.6324(5) 1.0007(3) 0.4298(2) 0.0344(11) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_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 C18 2.056(5) . ?
Rh1 O1 2.112(3) . ?
Rh1 C3 2.146(5) . ?
Rh1 C1 2.170(5) . ?
Rh1 C5 2.191(5) . ?
Rh1 C2 2.193(5) . ?
Rh1 C4 2.202(5) . ?
Rh1 Cl1 2.4029(14) . ?
C1 C5 1.441(9) . ?
C1 C2 1.451(8) . ?
C1 C6 1.493(7) . ?
C2 C3 1.415(8) . ?
C2 C7 1.500(8) . ?
C3 C4 1.458(8) . ?
C3 C8 1.494(7) . ?
C4 C5 1.403(7) . ?
C4 C9 1.490(8) . ?
C5 C10 1.493(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O2 1.242(6) . ?
C11 O1 1.265(6) . ?
C11 C12 1.520(8) . ?
C12 N1 1.478(6) . ?
C12 C13 1.544(8) . ?
C12 H12 1.0000 . ?
C13 C14 1.516(8) . ?
C13 C15 1.528(9) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.339(7) . ?
C16 N1 1.397(7) . ?
C16 H16 0.9500 . ?
C17 N2 1.391(6) . ?
C17 H17 0.9500 . ?
C18 N1 1.356(6) . ?
C18 N2 1.378(6) . ?
C19 C24 1.391(7) . ?
C19 C20 1.411(7) . ?
C19 N2 1.442(6) . ?
C20 C21 1.392(7) . ?
C20 C25 1.511(8) . ?
C21 C22 1.383(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(8) . ?
C22 C26 1.511(7) . ?
C23 C24 1.395(7) . ?
C23 H23 0.9500 . ?
C24 C27 1.512(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C18 Rh1 O1 86.47(18) . . ?
C18 Rh1 C3 119.4(2) . . ?
O1 Rh1 C3 153.54(19) . . ?
C18 Rh1 C1 124.4(2) . . ?
O1 Rh1 C1 96.99(16) . . ?
C3 Rh1 C1 64.9(2) . . ?
C18 Rh1 C5 161.7(2) . . ?
O1 Rh1 C5 89.39(17) . . ?
C3 Rh1 C5 64.3(2) . . ?
C1 Rh1 C5 38.6(2) . . ?
C18 Rh1 C2 106.9(2) . . ?
O1 Rh1 C2 133.84(18) . . ?
C3 Rh1 C2 38.0(2) . . ?
C1 Rh1 C2 38.9(2) . . ?
C5 Rh1 C2 64.1(2) . . ?
C18 Rh1 C4 155.5(2) . . ?
O1 Rh1 C4 116.59(18) . . ?
C3 Rh1 C4 39.1(2) . . ?
C1 Rh1 C4 64.0(2) . . ?
C5 Rh1 C4 37.24(19) . . ?
C2 Rh1 C4 63.9(2) . . ?
C18 Rh1 Cl1 84.21(15) . . ?
O1 Rh1 Cl1 85.99(11) . . ?
C3 Rh1 Cl1 101.02(15) . . ?
C1 Rh1 Cl1 151.29(16) . . ?
C5 Rh1 Cl1 113.27(16) . . ?
C2 Rh1 Cl1 138.14(16) . . ?
C4 Rh1 Cl1 89.09(15) . . ?
C5 C1 C2 107.1(5) . . ?
C5 C1 C6 125.8(5) . . ?
C2 C1 C6 126.6(5) . . ?
C5 C1 Rh1 71.5(3) . . ?
C2 C1 Rh1 71.4(3) . . ?
C6 C1 Rh1 128.5(4) . . ?
C3 C2 C1 107.8(5) . . ?
C3 C2 C7 125.2(5) . . ?
C1 C2 C7 126.4(5) . . ?
C3 C2 Rh1 69.2(3) . . ?
C1 C2 Rh1 69.7(3) . . ?
C7 C2 Rh1 133.0(4) . . ?
C2 C3 C4 108.2(5) . . ?
C2 C3 C8 125.5(5) . . ?
C4 C3 C8 125.7(5) . . ?
C2 C3 Rh1 72.8(3) . . ?
C4 C3 Rh1 72.5(3) . . ?
C8 C3 Rh1 127.8(4) . . ?
C5 C4 C3 107.7(5) . . ?
C5 C4 C9 125.6(5) . . ?
C3 C4 C9 126.7(5) . . ?
C5 C4 Rh1 71.0(3) . . ?
C3 C4 Rh1 68.4(3) . . ?
C9 C4 Rh1 125.5(4) . . ?
C4 C5 C1 109.0(5) . . ?
C4 C5 C10 127.3(6) . . ?
C1 C5 C10 123.7(5) . . ?
C4 C5 Rh1 71.8(3) . . ?
C1 C5 Rh1 69.9(3) . . ?
C10 C5 Rh1 123.6(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 O1 122.6(5) . . ?
O2 C11 C12 117.4(5) . . ?
O1 C11 C12 120.0(4) . . ?
N1 C12 C11 113.1(4) . . ?
N1 C12 C13 109.4(4) . . ?
C11 C12 C13 113.2(4) . . ?
N1 C12 H12 106.9 . . ?
C11 C12 H12 106.9 . . ?
C13 C12 H12 106.9 . . ?
C14 C13 C15 108.4(5) . . ?
C14 C13 C12 111.1(5) . . ?
C15 C13 C12 112.8(5) . . ?
C14 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C12 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 106.3(5) . . ?
C17 C16 H16 126.8 . . ?
N1 C16 H16 126.8 . . ?
C16 C17 N2 107.0(5) . . ?
C16 C17 H17 126.5 . . ?
N2 C17 H17 126.5 . . ?
N1 C18 N2 103.0(4) . . ?
N1 C18 Rh1 123.0(4) . . ?
N2 C18 Rh1 131.9(4) . . ?
C24 C19 C20 122.3(5) . . ?
C24 C19 N2 117.4(5) . . ?
C20 C19 N2 119.9(5) . . ?
C21 C20 C19 116.7(5) . . ?
C21 C20 C25 120.1(5) . . ?
C19 C20 C25 123.1(5) . . ?
C22 C21 C20 122.9(5) . . ?
C22 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C21 C22 C23 118.1(5) . . ?
C21 C22 C26 121.4(5) . . ?
C23 C22 C26 120.5(5) . . ?
C22 C23 C24 122.0(5) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C23 117.6(5) . . ?
C19 C24 C27 121.3(5) . . ?
C23 C24 C27 120.9(5) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 N1 C16 112.3(4) . . ?
C18 N1 C12 125.8(4) . . ?
C16 N1 C12 120.9(4) . . ?
C18 N2 C17 111.4(4) . . ?
C18 N2 C19 126.7(4) . . ?
C17 N2 C19 121.3(4) . . ?
C11 O1 Rh1 131.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -4.1(6) . . . . ?
C6 C1 C2 C3 -176.4(5) . . . . ?
Rh1 C1 C2 C3 58.9(4) . . . . ?
C5 C1 C2 C7 167.9(5) . . . . ?
C6 C1 C2 C7 -4.5(9) . . . . ?
Rh1 C1 C2 C7 -129.1(6) . . . . ?
C5 C1 C2 Rh1 -63.0(3) . . . . ?
C6 C1 C2 Rh1 124.6(5) . . . . ?
C1 C2 C3 C4 5.0(6) . . . . ?
C7 C2 C3 C4 -167.0(5) . . . . ?
Rh1 C2 C3 C4 64.3(3) . . . . ?
C1 C2 C3 C8 176.2(5) . . . . ?
C7 C2 C3 C8 4.2(9) . . . . ?
Rh1 C2 C3 C8 -124.5(5) . . . . ?
C1 C2 C3 Rh1 -59.3(3) . . . . ?
C7 C2 C3 Rh1 128.7(5) . . . . ?
C2 C3 C4 C5 -4.1(6) . . . . ?
C8 C3 C4 C5 -175.3(5) . . . . ?
Rh1 C3 C4 C5 60.4(3) . . . . ?
C2 C3 C4 C9 176.7(5) . . . . ?
C8 C3 C4 C9 5.5(8) . . . . ?
Rh1 C3 C4 C9 -118.9(5) . . . . ?
C2 C3 C4 Rh1 -64.5(4) . . . . ?
C8 C3 C4 Rh1 124.3(5) . . . . ?
C3 C4 C5 C1 1.6(6) . . . . ?
C9 C4 C5 C1 -179.2(5) . . . . ?
Rh1 C4 C5 C1 60.3(4) . . . . ?
C3 C4 C5 C10 -177.6(5) . . . . ?
C9 C4 C5 C10 1.7(8) . . . . ?
Rh1 C4 C5 C10 -118.9(5) . . . . ?
C3 C4 C5 Rh1 -58.7(3) . . . . ?
C9 C4 C5 Rh1 120.5(5) . . . . ?
C2 C1 C5 C4 1.5(6) . . . . ?
C6 C1 C5 C4 174.0(5) . . . . ?
Rh1 C1 C5 C4 -61.5(3) . . . . ?
C2 C1 C5 C10 -179.3(5) . . . . ?
C6 C1 C5 C10 -6.9(8) . . . . ?
Rh1 C1 C5 C10 117.7(5) . . . . ?
C2 C1 C5 Rh1 63.0(3) . . . . ?
C6 C1 C5 Rh1 -124.6(5) . . . . ?
O2 C11 C12 N1 146.0(5) . . . . ?
O1 C11 C12 N1 -35.5(7) . . . . ?
O2 C11 C12 C13 -88.8(6) . . . . ?
O1 C11 C12 C13 89.7(6) . . . . ?
N1 C12 C13 C14 -175.8(5) . . . . ?
C11 C12 C13 C14 57.1(6) . . . . ?
N1 C12 C13 C15 -53.9(6) . . . . ?
C11 C12 C13 C15 179.0(5) . . . . ?
N1 C16 C17 N2 0.0(7) . . . . ?
C24 C19 C20 C21 -6.6(8) . . . . ?
N2 C19 C20 C21 -179.2(5) . . . . ?
C24 C19 C20 C25 170.0(5) . . . . ?
N2 C19 C20 C25 -2.6(8) . . . . ?
C19 C20 C21 C22 1.3(8) . . . . ?
C25 C20 C21 C22 -175.5(5) . . . . ?
C20 C21 C22 C23 3.3(8) . . . . ?
C20 C21 C22 C26 -177.4(5) . . . . ?
C21 C22 C23 C24 -2.9(8) . . . . ?
C26 C22 C23 C24 177.9(6) . . . . ?
C20 C19 C24 C23 7.0(8) . . . . ?
N2 C19 C24 C23 179.8(5) . . . . ?
C20 C19 C24 C27 -167.5(5) . . . . ?
N2 C19 C24 C27 5.3(7) . . . . ?
C22 C23 C24 C19 -2.1(8) . . . . ?
C22 C23 C24 C27 172.4(5) . . . . ?
N2 C18 N1 C16 -0.3(6) . . . . ?
Rh1 C18 N1 C16 164.9(4) . . . . ?
N2 C18 N1 C12 167.9(5) . . . . ?
Rh1 C18 N1 C12 -26.8(7) . . . . ?
C17 C16 N1 C18 0.2(7) . . . . ?
C17 C16 N1 C12 -168.7(5) . . . . ?
C11 C12 N1 C18 53.9(7) . . . . ?
C13 C12 N1 C18 -73.3(7) . . . . ?
C11 C12 N1 C16 -138.9(5) . . . . ?
C13 C12 N1 C16 93.9(6) . . . . ?
N1 C18 N2 C17 0.3(6) . . . . ?
Rh1 C18 N2 C17 -163.0(4) . . . . ?
N1 C18 N2 C19 -171.0(5) . . . . ?
Rh1 C18 N2 C19 25.7(8) . . . . ?
C16 C17 N2 C18 -0.2(7) . . . . ?
C16 C17 N2 C19 171.7(5) . . . . ?
C24 C19 N2 C18 81.3(7) . . . . ?
C20 C19 N2 C18 -105.7(6) . . . . ?
C24 C19 N2 C17 -89.1(6) . . . . ?
C20 C19 N2 C17 83.8(7) . . . . ?
O2 C11 O1 Rh1 174.4(4) . . . . ?
C12 C11 O1 Rh1 -4.1(7) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR JT342                                                #
#----------------------------------------------------------------------------#
