# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

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

data_cd214540
_database_code_depnum_ccdc_archive 'CCDC 1448857'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H32 N O3 Rh'
_chemical_formula_weight         569.48

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'
Rh Rh -1.1178 0.9187 '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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.7915(7)
_cell_length_b                   10.0496(6)
_cell_length_c                   33.148(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3261.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4696
_cell_measurement_theta_min      4.739
_cell_measurement_theta_max      42.360

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.550
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6123
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19903
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.118
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6411
_reflns_number_gt                5486
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_max     1.000
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)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_abs_structure_details 
; 
 Flack x determined using 2060 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.011(18)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6411
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1004
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 0.622 0.250 431 113 ' '
2 -0.036 0.972 0.750 431 113 ' '
_platon_squeeze_details          
;
;



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 0.38947(4) 0.28557(4) 0.87393(2) 0.05591(15) Uani 1 1 d . . . . .
N1 N 0.5502(4) 0.3553(4) 0.90597(12) 0.0481(9) Uani 1 1 d . . . . .
O1 O 0.7322(3) 0.4626(3) 0.92943(11) 0.0554(9) Uani 1 1 d . . . . .
O2 O 0.2632(4) 0.4348(4) 0.89510(11) 0.0617(9) Uani 1 1 d . . . . .
O3 O 0.2334(5) 0.2012(4) 0.84265(12) 0.0739(11) Uani 1 1 d . . . . .
C1 C 0.6132(5) 0.4641(4) 0.90910(14) 0.0473(10) Uani 1 1 d . . . . .
C2 C 0.7585(5) 0.3218(5) 0.93908(18) 0.0605(14) Uani 1 1 d . . . . .
H2A H 0.7805 0.3112 0.9674 0.073 Uiso 1 1 calc R U . . .
H2B H 0.8336 0.2876 0.9231 0.073 Uiso 1 1 calc R U . . .
C3 C 0.6269(6) 0.2501(5) 0.92883(17) 0.0583(13) Uani 1 1 d . . . . .
C4 C 0.6380(8) 0.1324(6) 0.9009(2) 0.083(2) Uani 1 1 d . . . . .
H4A H 0.7202 0.1418 0.8848 0.100 Uiso 1 1 calc R U . . .
H4B H 0.6477 0.0522 0.9170 0.100 Uiso 1 1 calc R U . . .
C5 C 0.5184(7) 0.1159(5) 0.8732(2) 0.0750(16) Uani 1 1 d . . . . .
H5 H 0.4444 0.0648 0.8815 0.090 Uiso 1 1 calc R U . . .
C6 C 0.5155(7) 0.1745(7) 0.8358(2) 0.082(2) Uani 1 1 d . . . . .
H6A H 0.5889 0.2258 0.8272 0.099 Uiso 1 1 calc R U . . .
H6B H 0.4401 0.1629 0.8191 0.099 Uiso 1 1 calc R U . . .
C7 C 0.5437(6) 0.2102(6) 0.96624(17) 0.0673(15) Uani 1 1 d . . . . .
H7A H 0.4545 0.1804 0.9573 0.081 Uiso 1 1 calc R U . . .
H7B H 0.5885 0.1347 0.9788 0.081 Uiso 1 1 calc R U . . .
C8 C 0.5232(5) 0.3154(5) 0.99796(16) 0.0572(13) Uani 1 1 d . . . . .
C9 C 0.5978(6) 0.3140(6) 1.03377(18) 0.0661(15) Uani 1 1 d . . . . .
H9 H 0.6621 0.2472 1.0377 0.079 Uiso 1 1 calc R U . . .
C10 C 0.5800(7) 0.4065(8) 1.0631(2) 0.082(2) Uani 1 1 d . . . . .
H10 H 0.6318 0.4023 1.0865 0.098 Uiso 1 1 calc R U . . .
C11 C 0.4892(8) 0.5027(8) 1.05838(19) 0.083(2) Uani 1 1 d . . . . .
H11 H 0.4771 0.5655 1.0787 0.099 Uiso 1 1 calc R U . . .
C12 C 0.4111(7) 0.5108(6) 1.02307(19) 0.0734(16) Uani 1 1 d . . . . .
H12 H 0.3480 0.5792 1.0198 0.088 Uiso 1 1 calc R U . . .
C13 C 0.4282(5) 0.4179(6) 0.99351(19) 0.0642(15) Uani 1 1 d . . . . .
H13 H 0.3760 0.4229 0.9701 0.077 Uiso 1 1 calc R U . . .
C14 C 0.5672(5) 0.5973(4) 0.89191(15) 0.0466(11) Uani 1 1 d . . . . .
H14 H 0.4843 0.5787 0.8763 0.056 Uiso 1 1 calc R U . . .
C15 C 0.5254(5) 0.6915(4) 0.92442(15) 0.0492(11) Uani 1 1 d . . . . .
C16 C 0.6085(6) 0.7227(6) 0.95650(16) 0.0672(13) Uani 1 1 d . . . . .
H16 H 0.6945 0.6838 0.9584 0.081 Uiso 1 1 calc R U . . .
C17 C 0.5658(7) 0.8120(6) 0.98648(19) 0.0748(17) Uani 1 1 d . . . . .
H17 H 0.6240 0.8327 1.0077 0.090 Uiso 1 1 calc R U . . .
C18 C 0.4391(8) 0.8689(7) 0.9847(2) 0.0812(19) Uani 1 1 d . . . . .
H18 H 0.4097 0.9260 1.0050 0.097 Uiso 1 1 calc R U . . .
C19 C 0.3585(7) 0.8415(7) 0.9534(2) 0.085(2) Uani 1 1 d . . . . .
H19 H 0.2733 0.8820 0.9517 0.101 Uiso 1 1 calc R U . . .
C20 C 0.3990(6) 0.7528(5) 0.9230(2) 0.0728(16) Uani 1 1 d . . . . .
H20 H 0.3403 0.7350 0.9016 0.087 Uiso 1 1 calc R U . . .
C21 C 0.6718(6) 0.6503(5) 0.86152(14) 0.0531(12) Uani 1 1 d . . . . .
C22 C 0.7163(8) 0.7789(6) 0.86254(19) 0.092(2) Uani 1 1 d . . . . .
H22 H 0.6848 0.8363 0.8825 0.111 Uiso 1 1 calc R U . . .
C23 C 0.8083(12) 0.8241(9) 0.8339(3) 0.140(4) Uani 1 1 d . . . . .
H23 H 0.8402 0.9112 0.8352 0.169 Uiso 1 1 calc R U . . .
C24 C 0.8533(11) 0.7408(9) 0.8034(2) 0.118(3) Uani 1 1 d . . . . .
H24 H 0.9137 0.7715 0.7838 0.141 Uiso 1 1 calc R U . . .
C25 C 0.8089(11) 0.6180(8) 0.8026(2) 0.108(3) Uani 1 1 d . . . . .
H25 H 0.8386 0.5612 0.7823 0.129 Uiso 1 1 calc R U . . .
C26 C 0.7201(8) 0.5712(7) 0.83096(19) 0.081(2) Uani 1 1 d . . . . .
H26 H 0.6915 0.4831 0.8295 0.097 Uiso 1 1 calc R U . . .
C27 C 0.0682(7) 0.5661(8) 0.9019(2) 0.095(2) Uani 1 1 d . . . . .
H27A H 0.0932 0.5764 0.9297 0.143 Uiso 1 1 calc R U . . .
H27B H -0.0288 0.5539 0.8999 0.143 Uiso 1 1 calc R U . . .
H27C H 0.0944 0.6443 0.8871 0.143 Uiso 1 1 calc R U . . .
C28 C 0.1391(5) 0.4482(6) 0.88476(16) 0.0612(14) Uani 1 1 d . . . . .
C29 C 0.0660(6) 0.3646(7) 0.85908(17) 0.0724(17) Uani 1 1 d . . . . .
H29 H -0.0246 0.3872 0.8542 0.087 Uiso 1 1 calc R U . . .
C30 C 0.1146(8) 0.2510(6) 0.84000(17) 0.0730(17) Uani 1 1 d . . . . .
C31 C 0.0187(9) 0.1706(9) 0.8135(2) 0.110(3) Uani 1 1 d . . . . .
H31A H 0.0674 0.1388 0.7903 0.166 Uiso 1 1 calc R U . . .
H31B H -0.0558 0.2259 0.8050 0.166 Uiso 1 1 calc R U . . .
H31C H -0.0161 0.0964 0.8286 0.166 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N1 2.024(4) . ?
Rh1 O3 2.032(4) . ?
Rh1 O2 2.066(4) . ?
Rh1 C6 2.089(6) . ?
Rh1 C5 2.121(6) . ?
N1 C1 1.260(6) . ?
N1 C3 1.502(6) . ?
O1 C1 1.347(6) . ?
O1 C2 1.473(6) . ?
O2 C28 1.269(7) . ?
O3 C30 1.269(8) . ?
C1 C14 1.523(6) . ?
C2 C3 1.514(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.506(8) . ?
C3 C7 1.537(8) . ?
C4 C5 1.498(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.370(9) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9300 . ?
C6 H6B 0.9300 . ?
C7 C8 1.504(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.394(8) . ?
C8 C13 1.396(7) . ?
C9 C10 1.355(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.322(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.400(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.492(7) . ?
C14 C21 1.532(7) . ?
C14 H14 0.9800 . ?
C15 C16 1.375(7) . ?
C15 C20 1.383(7) . ?
C16 C17 1.403(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.332(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.404(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.364(8) . ?
C21 C26 1.372(8) . ?
C22 C23 1.386(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.309(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.362(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.487(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.394(8) . ?
C29 C30 1.389(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.518(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Rh1 O3 175.59(18) . . ?
N1 Rh1 O2 92.06(15) . . ?
O3 Rh1 O2 91.49(17) . . ?
N1 Rh1 C6 92.4(2) . . ?
O3 Rh1 C6 85.0(2) . . ?
O2 Rh1 C6 161.2(2) . . ?
N1 Rh1 C5 79.7(2) . . ?
O3 Rh1 C5 96.1(2) . . ?
O2 Rh1 C5 160.6(2) . . ?
C6 Rh1 C5 38.0(2) . . ?
C1 N1 C3 109.0(4) . . ?
C1 N1 Rh1 136.4(4) . . ?
C3 N1 Rh1 114.2(3) . . ?
C1 O1 C2 105.7(4) . . ?
C28 O2 Rh1 123.9(4) . . ?
C30 O3 Rh1 124.1(4) . . ?
N1 C1 O1 117.0(4) . . ?
N1 C1 C14 126.0(5) . . ?
O1 C1 C14 116.9(4) . . ?
O1 C2 C3 105.1(4) . . ?
O1 C2 H2A 110.7 . . ?
C3 C2 H2A 110.7 . . ?
O1 C2 H2B 110.7 . . ?
C3 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
N1 C3 C4 106.2(5) . . ?
N1 C3 C2 101.8(4) . . ?
C4 C3 C2 116.8(5) . . ?
N1 C3 C7 109.0(4) . . ?
C4 C3 C7 109.2(5) . . ?
C2 C3 C7 113.2(5) . . ?
C5 C4 C3 114.0(5) . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C6 C5 C4 121.5(6) . . ?
C6 C5 Rh1 69.7(4) . . ?
C4 C5 Rh1 111.7(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
Rh1 C5 H5 88.7 . . ?
C5 C6 Rh1 72.3(4) . . ?
C5 C6 H6A 120.0 . . ?
Rh1 C6 H6A 110.2 . . ?
C5 C6 H6B 120.0 . . ?
Rh1 C6 H6B 87.6 . . ?
H6A C6 H6B 120.0 . . ?
C8 C7 C3 116.9(4) . . ?
C8 C7 H7A 108.1 . . ?
C3 C7 H7A 108.1 . . ?
C8 C7 H7B 108.1 . . ?
C3 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C9 C8 C13 116.5(5) . . ?
C9 C8 C7 121.2(5) . . ?
C13 C8 C7 122.3(5) . . ?
C10 C9 C8 122.4(6) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C11 C10 C9 120.3(7) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.5(7) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C8 120.8(6) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C15 C14 C1 111.6(4) . . ?
C15 C14 C21 115.9(4) . . ?
C1 C14 C21 110.8(4) . . ?
C15 C14 H14 105.9 . . ?
C1 C14 H14 105.9 . . ?
C21 C14 H14 105.9 . . ?
C16 C15 C20 117.1(5) . . ?
C16 C15 C14 122.7(5) . . ?
C20 C15 C14 120.2(5) . . ?
C15 C16 C17 121.1(6) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 120.4(7) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.1(6) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 121.5(6) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C19 120.7(6) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C26 117.2(6) . . ?
C22 C21 C14 121.8(5) . . ?
C26 C21 C14 120.9(5) . . ?
C21 C22 C23 120.1(7) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.6(7) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 118.5(7) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 121.6(8) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C21 121.9(6) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 C29 126.4(6) . . ?
O2 C28 C27 115.4(5) . . ?
C29 C28 C27 118.3(6) . . ?
C30 C29 C28 126.6(6) . . ?
C30 C29 H29 116.7 . . ?
C28 C29 H29 116.7 . . ?
O3 C30 C29 127.3(5) . . ?
O3 C30 C31 113.4(7) . . ?
C29 C30 C31 119.2(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C3 N1 C1 O1 2.9(6) . . . . ?
Rh1 N1 C1 O1 -168.8(3) . . . . ?
C3 N1 C1 C14 -177.3(5) . . . . ?
Rh1 N1 C1 C14 11.0(8) . . . . ?
C2 O1 C1 N1 5.2(6) . . . . ?
C2 O1 C1 C14 -174.6(4) . . . . ?
C1 O1 C2 C3 -10.7(5) . . . . ?
C1 N1 C3 C4 -131.9(5) . . . . ?
Rh1 N1 C3 C4 41.8(5) . . . . ?
C1 N1 C3 C2 -9.3(6) . . . . ?
Rh1 N1 C3 C2 164.5(3) . . . . ?
C1 N1 C3 C7 110.5(5) . . . . ?
Rh1 N1 C3 C7 -75.7(5) . . . . ?
O1 C2 C3 N1 11.7(5) . . . . ?
O1 C2 C3 C4 126.8(5) . . . . ?
O1 C2 C3 C7 -105.1(5) . . . . ?
N1 C3 C4 C5 -32.9(7) . . . . ?
C2 C3 C4 C5 -145.5(5) . . . . ?
C7 C3 C4 C5 84.5(6) . . . . ?
C3 C4 C5 C6 90.3(7) . . . . ?
C3 C4 C5 Rh1 11.4(7) . . . . ?
C4 C5 C6 Rh1 -103.6(5) . . . . ?
N1 C3 C7 C8 -65.1(6) . . . . ?
C4 C3 C7 C8 179.3(5) . . . . ?
C2 C3 C7 C8 47.4(6) . . . . ?
C3 C7 C8 C9 -103.5(6) . . . . ?
C3 C7 C8 C13 77.3(7) . . . . ?
C13 C8 C9 C10 0.2(8) . . . . ?
C7 C8 C9 C10 -179.1(5) . . . . ?
C8 C9 C10 C11 0.1(9) . . . . ?
C9 C10 C11 C12 -0.5(10) . . . . ?
C10 C11 C12 C13 0.6(10) . . . . ?
C11 C12 C13 C8 -0.4(9) . . . . ?
C9 C8 C13 C12 0.0(7) . . . . ?
C7 C8 C13 C12 179.3(5) . . . . ?
N1 C1 C14 C15 110.2(5) . . . . ?
O1 C1 C14 C15 -70.0(5) . . . . ?
N1 C1 C14 C21 -119.0(5) . . . . ?
O1 C1 C14 C21 60.9(6) . . . . ?
C1 C14 C15 C16 53.7(6) . . . . ?
C21 C14 C15 C16 -74.5(6) . . . . ?
C1 C14 C15 C20 -127.0(5) . . . . ?
C21 C14 C15 C20 104.9(5) . . . . ?
C20 C15 C16 C17 0.4(8) . . . . ?
C14 C15 C16 C17 179.9(5) . . . . ?
C15 C16 C17 C18 0.9(9) . . . . ?
C16 C17 C18 C19 -2.0(10) . . . . ?
C17 C18 C19 C20 1.8(10) . . . . ?
C16 C15 C20 C19 -0.7(8) . . . . ?
C14 C15 C20 C19 179.9(5) . . . . ?
C18 C19 C20 C15 -0.5(10) . . . . ?
C15 C14 C21 C22 -4.5(8) . . . . ?
C1 C14 C21 C22 -133.0(6) . . . . ?
C15 C14 C21 C26 178.4(5) . . . . ?
C1 C14 C21 C26 49.8(7) . . . . ?
C26 C21 C22 C23 -1.1(11) . . . . ?
C14 C21 C22 C23 -178.3(8) . . . . ?
C21 C22 C23 C24 1.7(16) . . . . ?
C22 C23 C24 C25 -1.2(17) . . . . ?
C23 C24 C25 C26 0.1(17) . . . . ?
C24 C25 C26 C21 0.5(15) . . . . ?
C22 C21 C26 C25 0.0(11) . . . . ?
C14 C21 C26 C25 177.3(7) . . . . ?
Rh1 O2 C28 C29 2.3(8) . . . . ?
Rh1 O2 C28 C27 -177.1(4) . . . . ?
O2 C28 C29 C30 0.1(10) . . . . ?
C27 C28 C29 C30 179.4(6) . . . . ?
Rh1 O3 C30 C29 -4.0(8) . . . . ?
Rh1 O3 C30 C31 177.8(4) . . . . ?
C28 C29 C30 O3 0.9(10) . . . . ?
C28 C29 C30 C31 178.9(6) . . . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_mo_dm15248_0m
_database_code_depnum_ccdc_archive 'CCDC 1448858'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-03-17 downloaded from the CCDC.
;
_audit_creation_date             2015-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H36 N O3 Rh'
_chemical_formula_sum            'C37 H36 N O3 Rh'
_chemical_formula_weight         645.58
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8993(7)
_cell_length_b                   13.2135(8)
_cell_length_c                   21.2588(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3061.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    130
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0542 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.9245.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31142
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_min         1.815
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                8628
_reflns_number_total             9356
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 3543 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         9356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+0.3629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0626
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C7(H7), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C35(H35)
2.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.18636(2) 0.03486(2) 0.10525(2) 0.01834(5) Uani 1 1 d . . . . .
O1 O 0.37685(19) -0.15329(14) -0.01978(9) 0.0235(4) Uani 1 1 d . . . . .
O2 O 0.34376(17) 0.11572(14) 0.11425(10) 0.0244(4) Uani 1 1 d . . . . .
O3 O 0.0943(2) 0.13513(16) 0.15913(10) 0.0279(5) Uani 1 1 d . . . . .
N1 N 0.27975(19) -0.06750(16) 0.05533(10) 0.0171(4) Uani 1 1 d . . . . .
C1 C 0.0133(3) -0.0138(2) 0.07590(16) 0.0307(7) Uani 1 1 d . . . . .
H1A H -0.0582 0.0210 0.0949 0.037 Uiso 1 1 calc R . . . .
H1B H 0.0035 -0.0275 0.0304 0.037 Uiso 1 1 calc R . . . .
C2 C 0.0676(2) -0.0904(2) 0.11181(15) 0.0256(6) Uani 1 1 d . . . . .
H2 H 0.0303 -0.1027 0.1541 0.031 Uiso 1 1 calc R . . . .
C3 C 0.1206(3) -0.1830(2) 0.07870(15) 0.0243(6) Uani 1 1 d . . . . .
H3A H 0.0856 -0.1883 0.0359 0.029 Uiso 1 1 calc R . . . .
H3B H 0.0979 -0.2449 0.1022 0.029 Uiso 1 1 calc R . . . .
C4 C 0.2616(3) -0.1751(2) 0.07449(13) 0.0194(5) Uani 1 1 d . . . . .
C5 C 0.3219(3) -0.23202(19) 0.01970(12) 0.0226(5) Uani 1 1 d . . . . .
H5A H 0.3855 -0.2792 0.0354 0.027 Uiso 1 1 calc R . . . .
H5B H 0.2600 -0.2710 -0.0042 0.027 Uiso 1 1 calc R . . . .
C6 C 0.3415(2) -0.06412(19) 0.00471(13) 0.0187(5) Uani 1 1 d . . . . .
C7 C 0.3696(2) 0.0309(2) -0.03073(12) 0.0207(5) Uani 1 1 d . . . . .
H7 H 0.3206 0.0857 -0.0102 0.025 Uiso 1 1 calc R . . . .
C8 C 0.3204(3) 0.02178(18) -0.09775(12) 0.0244(5) Uani 1 1 d . . . . .
C9 C 0.3952(3) -0.0036(2) -0.14750(14) 0.0341(7) Uani 1 1 d . . . . .
H9 H 0.4805 -0.0133 -0.1405 0.041 Uiso 1 1 calc R . . . .
C10 C 0.3485(4) -0.0153(3) -0.20752(16) 0.0464(11) Uani 1 1 d . . . . .
H10 H 0.4015 -0.0327 -0.2413 0.056 Uiso 1 1 calc R . . . .
C11 C 0.2250(5) -0.0017(3) -0.21825(18) 0.0518(12) Uani 1 1 d . . . . .
H11 H 0.1926 -0.0098 -0.2594 0.062 Uiso 1 1 calc R . . . .
C12 C 0.1491(4) 0.0237(3) -0.1694(2) 0.0537(11) Uani 1 1 d . . . . .
H12 H 0.0638 0.0325 -0.1769 0.064 Uiso 1 1 calc R . . . .
C13 C 0.1961(3) 0.0367(2) -0.10857(16) 0.0370(7) Uani 1 1 d . . . . .
H13 H 0.1433 0.0556 -0.0750 0.044 Uiso 1 1 calc R . . . .
C14 C 0.5026(3) 0.0640(2) -0.02683(13) 0.0233(6) Uani 1 1 d . . . . .
C15 C 0.5968(3) 0.0000(2) -0.01003(15) 0.0301(7) Uani 1 1 d . . . . .
H15 H 0.5802 -0.0694 -0.0019 0.036 Uiso 1 1 calc R . . . .
C16 C 0.7167(3) 0.0365(3) -0.00484(16) 0.0403(8) Uani 1 1 d . . . . .
H16 H 0.7811 -0.0080 0.0071 0.048 Uiso 1 1 calc R . . . .
C17 C 0.7418(4) 0.1367(3) -0.01704(17) 0.0459(10) Uani 1 1 d . . . . .
H17 H 0.8234 0.1614 -0.0136 0.055 Uiso 1 1 calc R . . . .
C18 C 0.6484(4) 0.2008(3) -0.03424(17) 0.0437(9) Uani 1 1 d . . . . .
H18 H 0.6654 0.2700 -0.0428 0.052 Uiso 1 1 calc R . . . .
C19 C 0.5300(3) 0.1651(2) -0.03915(15) 0.0344(7) Uani 1 1 d . . . . .
H19 H 0.4661 0.2100 -0.0511 0.041 Uiso 1 1 calc R . . . .
C20 C 0.3224(3) -0.1924(2) 0.14015(12) 0.0201(5) Uani 1 1 d . . . . .
H20 H 0.2934 -0.1356 0.1674 0.024 Uiso 1 1 calc R . . . .
C21 C 0.2807(3) -0.2888(2) 0.17244(14) 0.0234(6) Uani 1 1 d . . . . .
C22 C 0.2551(3) -0.2849(3) 0.23642(16) 0.0314(7) Uani 1 1 d . . . . .
H22 H 0.2629 -0.2225 0.2583 0.038 Uiso 1 1 calc R . . . .
C23 C 0.2184(4) -0.3706(3) 0.26866(18) 0.0446(10) Uani 1 1 d . . . . .
H23 H 0.2005 -0.3664 0.3123 0.054 Uiso 1 1 calc R . . . .
C24 C 0.2076(3) -0.4617(3) 0.23799(17) 0.0474(9) Uani 1 1 d . . . . .
H24 H 0.1825 -0.5205 0.2603 0.057 Uiso 1 1 calc R . . . .
C25 C 0.2334(3) -0.4672(3) 0.17439(17) 0.0414(8) Uani 1 1 d . . . . .
H25 H 0.2267 -0.5301 0.1530 0.050 Uiso 1 1 calc R . . . .
C26 C 0.2690(3) -0.3811(2) 0.14187(16) 0.0336(7) Uani 1 1 d . . . . .
H26 H 0.2856 -0.3853 0.0981 0.040 Uiso 1 1 calc R . . . .
C27 C 0.4618(3) -0.1835(2) 0.13819(13) 0.0204(5) Uani 1 1 d . . . . .
C28 C 0.5381(3) -0.2678(2) 0.13517(14) 0.0263(6) Uani 1 1 d . . . . .
H28 H 0.5031 -0.3336 0.1351 0.032 Uiso 1 1 calc R . . . .
C29 C 0.6653(3) -0.2568(2) 0.13221(15) 0.0300(7) Uani 1 1 d . . . . .
H29 H 0.7164 -0.3150 0.1299 0.036 Uiso 1 1 calc R . . . .
C30 C 0.7168(3) -0.1616(2) 0.13272(15) 0.0295(7) Uani 1 1 d . . . . .
H30 H 0.8033 -0.1538 0.1304 0.035 Uiso 1 1 calc R . . . .
C31 C 0.6421(3) -0.0779(2) 0.13667(15) 0.0298(7) Uani 1 1 d . . . . .
H31 H 0.6775 -0.0122 0.1375 0.036 Uiso 1 1 calc R . . . .
C32 C 0.5161(3) -0.0886(2) 0.13941(14) 0.0249(6) Uani 1 1 d . . . . .
H32 H 0.4659 -0.0301 0.1422 0.030 Uiso 1 1 calc R . . . .
C33 C 0.4868(3) 0.2324(3) 0.1526(2) 0.0554(12) Uani 1 1 d . . . . .
H33A H 0.5450 0.1762 0.1570 0.083 Uiso 1 1 calc GR . . . .
H33B H 0.4956 0.2785 0.1884 0.083 Uiso 1 1 calc GR . . . .
H33C H 0.5038 0.2691 0.1135 0.083 Uiso 1 1 calc GR . . . .
C34 C 0.3578(3) 0.1913(2) 0.15088(16) 0.0291(7) Uani 1 1 d . . . . .
C35 C 0.2672(3) 0.2366(2) 0.18644(16) 0.0304(7) Uani 1 1 d . . . . .
H35 H 0.2912 0.2918 0.2123 0.036 Uiso 1 1 calc R . . . .
C36 C 0.1441(3) 0.2092(2) 0.18800(16) 0.0309(7) Uani 1 1 d . . . . .
C37 C 0.0574(4) 0.2703(3) 0.2277(2) 0.0519(11) Uani 1 1 d . . . . .
H37A H 0.0177 0.2260 0.2586 0.078 Uiso 1 1 calc GR . . . .
H37B H -0.0051 0.3013 0.2008 0.078 Uiso 1 1 calc GR . . . .
H37C H 0.1031 0.3234 0.2497 0.078 Uiso 1 1 calc GR . . . .


_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 2.0301(18) . ?
Rh1 O3 2.018(2) . ?
Rh1 N1 1.998(2) . ?
Rh1 C1 2.088(3) . ?
Rh1 C2 2.106(3) . ?
O1 C5 1.465(3) . ?
O1 C6 1.345(3) . ?
O2 C34 1.276(4) . ?
O3 C36 1.277(4) . ?
N1 C4 1.492(3) . ?
N1 C6 1.270(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.399(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.526(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.543(4) . ?
C4 C5 1.535(4) . ?
C4 C20 1.562(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.496(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.527(4) . ?
C7 C14 1.516(4) . ?
C8 C9 1.377(4) . ?
C8 C13 1.389(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.402(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(4) . ?
C14 C19 1.394(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(5) . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.517(4) . ?
C20 C27 1.525(4) . ?
C21 C22 1.389(4) . ?
C21 C26 1.387(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(4) . ?
C27 C32 1.387(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(4) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.508(5) . ?
C34 C35 1.380(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(5) . ?
C36 C37 1.502(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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 C1 162.46(10) . . ?
O2 Rh1 C2 157.97(9) . . ?
O3 Rh1 O2 91.21(8) . . ?
O3 Rh1 C1 85.55(11) . . ?
O3 Rh1 C2 99.93(10) . . ?
N1 Rh1 O2 88.62(8) . . ?
N1 Rh1 O3 177.51(9) . . ?
N1 Rh1 C1 95.35(11) . . ?
N1 Rh1 C2 79.43(10) . . ?
C1 Rh1 C2 38.97(11) . . ?
C6 O1 C5 106.5(2) . . ?
C34 O2 Rh1 124.82(19) . . ?
C36 O3 Rh1 124.4(2) . . ?
C4 N1 Rh1 115.62(17) . . ?
C6 N1 Rh1 134.12(19) . . ?
C6 N1 C4 109.6(2) . . ?
Rh1 C1 H1A 116.5 . . ?
Rh1 C1 H1B 116.5 . . ?
H1A C1 H1B 113.5 . . ?
C2 C1 Rh1 71.18(16) . . ?
C2 C1 H1A 116.5 . . ?
C2 C1 H1B 116.5 . . ?
Rh1 C2 H2 115.9 . . ?
C1 C2 Rh1 69.85(16) . . ?
C1 C2 H2 115.9 . . ?
C1 C2 C3 119.3(3) . . ?
C3 C2 Rh1 111.52(18) . . ?
C3 C2 H2 115.9 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C2 C3 C4 110.5(2) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N1 C4 C3 102.3(2) . . ?
N1 C4 C5 101.7(2) . . ?
N1 C4 C20 109.1(2) . . ?
C3 C4 C20 111.1(2) . . ?
C5 C4 C3 115.9(3) . . ?
C5 C4 C20 115.1(2) . . ?
O1 C5 C4 105.2(2) . . ?
O1 C5 H5A 110.7 . . ?
O1 C5 H5B 110.7 . . ?
C4 C5 H5A 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
O1 C6 C7 118.8(2) . . ?
N1 C6 O1 116.7(2) . . ?
N1 C6 C7 124.4(2) . . ?
C6 C7 H7 106.1 . . ?
C6 C7 C8 109.4(2) . . ?
C6 C7 C14 114.2(2) . . ?
C8 C7 H7 106.1 . . ?
C14 C7 H7 106.1 . . ?
C14 C7 C8 114.2(2) . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 C13 119.0(3) . . ?
C13 C8 C7 119.1(3) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.4(3) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C7 123.4(3) . . ?
C15 C14 C19 118.5(3) . . ?
C19 C14 C7 118.1(3) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C4 C20 H20 105.9 . . ?
C21 C20 C4 113.6(2) . . ?
C21 C20 H20 105.9 . . ?
C21 C20 C27 112.1(2) . . ?
C27 C20 C4 112.8(2) . . ?
C27 C20 H20 105.9 . . ?
C22 C21 C20 118.2(3) . . ?
C26 C21 C20 123.6(3) . . ?
C26 C21 C22 118.2(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(4) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C20 122.4(3) . . ?
C32 C27 C20 119.6(3) . . ?
C32 C27 C28 118.0(3) . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(3) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.5(3) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 121.1(3) . . ?
C31 C32 H32 119.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
O2 C34 C33 114.1(3) . . ?
O2 C34 C35 126.0(3) . . ?
C35 C34 C33 119.9(3) . . ?
C34 C35 H35 116.9 . . ?
C34 C35 C36 126.2(3) . . ?
C36 C35 H35 116.9 . . ?
O3 C36 C35 126.8(3) . . ?
O3 C36 C37 114.5(3) . . ?
C35 C36 C37 118.7(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
Rh1 O2 C34 C33 175.1(3) . . . . ?
Rh1 O2 C34 C35 -5.9(4) . . . . ?
Rh1 O3 C36 C35 2.2(5) . . . . ?
Rh1 O3 C36 C37 -177.1(2) . . . . ?
Rh1 N1 C4 C3 48.5(3) . . . . ?
Rh1 N1 C4 C5 168.62(17) . . . . ?
Rh1 N1 C4 C20 -69.3(2) . . . . ?
Rh1 N1 C6 O1 -170.34(18) . . . . ?
Rh1 N1 C6 C7 5.6(4) . . . . ?
Rh1 C1 C2 C3 -104.0(2) . . . . ?
Rh1 C2 C3 C4 23.7(3) . . . . ?
O1 C6 C7 C8 53.7(3) . . . . ?
O1 C6 C7 C14 -75.7(3) . . . . ?
O2 C34 C35 C36 -1.2(6) . . . . ?
N1 C4 C5 O1 5.5(3) . . . . ?
N1 C4 C20 C21 164.0(2) . . . . ?
N1 C4 C20 C27 -67.0(3) . . . . ?
N1 C6 C7 C8 -122.2(3) . . . . ?
N1 C6 C7 C14 108.5(3) . . . . ?
C1 C2 C3 C4 102.0(3) . . . . ?
C2 C3 C4 N1 -43.6(3) . . . . ?
C2 C3 C4 C5 -153.3(2) . . . . ?
C2 C3 C4 C20 72.7(3) . . . . ?
C3 C4 C5 O1 115.5(3) . . . . ?
C3 C4 C20 C21 52.0(3) . . . . ?
C3 C4 C20 C27 -179.1(2) . . . . ?
C4 N1 C6 O1 -0.5(3) . . . . ?
C4 N1 C6 C7 175.5(2) . . . . ?
C4 C20 C21 C22 -137.5(3) . . . . ?
C4 C20 C21 C26 43.9(4) . . . . ?
C4 C20 C27 C28 -99.1(3) . . . . ?
C4 C20 C27 C32 80.9(3) . . . . ?
C5 O1 C6 N1 4.3(3) . . . . ?
C5 O1 C6 C7 -171.9(2) . . . . ?
C5 C4 C20 C21 -82.4(3) . . . . ?
C5 C4 C20 C27 46.5(3) . . . . ?
C6 O1 C5 C4 -6.0(3) . . . . ?
C6 N1 C4 C3 -123.5(2) . . . . ?
C6 N1 C4 C5 -3.3(3) . . . . ?
C6 N1 C4 C20 118.7(2) . . . . ?
C6 C7 C8 C9 -99.2(3) . . . . ?
C6 C7 C8 C13 78.9(3) . . . . ?
C6 C7 C14 C15 19.3(4) . . . . ?
C6 C7 C14 C19 -158.8(3) . . . . ?
C7 C8 C9 C10 177.6(3) . . . . ?
C7 C8 C13 C12 -176.9(3) . . . . ?
C7 C14 C15 C16 -177.3(3) . . . . ?
C7 C14 C19 C18 177.7(3) . . . . ?
C8 C7 C14 C15 -107.6(3) . . . . ?
C8 C7 C14 C19 74.4(3) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C8 C13 C12 1.3(4) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C10 C11 C12 C13 0.5(6) . . . . ?
C11 C12 C13 C8 -1.2(5) . . . . ?
C13 C8 C9 C10 -0.6(4) . . . . ?
C14 C7 C8 C9 30.1(4) . . . . ?
C14 C7 C8 C13 -151.7(3) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C14 C19 C18 -0.5(5) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C14 0.1(5) . . . . ?
C19 C14 C15 C16 0.8(5) . . . . ?
C20 C4 C5 O1 -112.3(2) . . . . ?
C20 C21 C22 C23 -179.1(3) . . . . ?
C20 C21 C26 C25 178.3(3) . . . . ?
C20 C27 C28 C29 178.7(3) . . . . ?
C20 C27 C32 C31 -178.9(3) . . . . ?
C21 C20 C27 C28 30.7(4) . . . . ?
C21 C20 C27 C32 -149.3(3) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C22 C21 C26 C25 -0.3(5) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C21 0.7(5) . . . . ?
C26 C21 C22 C23 -0.3(5) . . . . ?
C27 C20 C21 C22 93.3(3) . . . . ?
C27 C20 C21 C26 -85.4(3) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
C28 C27 C32 C31 1.0(4) . . . . ?
C28 C29 C30 C31 0.5(5) . . . . ?
C29 C30 C31 C32 -0.7(5) . . . . ?
C30 C31 C32 C27 -0.1(5) . . . . ?
C32 C27 C28 C29 -1.2(4) . . . . ?
C33 C34 C35 C36 177.8(4) . . . . ?
C34 C35 C36 O3 3.3(6) . . . . ?
C34 C35 C36 C37 -177.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
