# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# 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. 
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#######################################################################

data_compnd_5b
_database_code_depnum_ccdc_archive 'CCDC 1485401'
_audit_update_record             
;
2016-06-14 deposited with the CCDC.
2016-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H56 N3 O Rh'
_chemical_formula_sum            'C44 H56 N3 O Rh'
_chemical_formula_weight         745.82

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.4926(16)
_cell_length_b                   17.417(2)
_cell_length_c                   19.109(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.684(2)
_cell_angle_gamma                90
_cell_volume                     3716.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6083
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.45

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.497
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4066
_exptl_absorpt_correction_T_max  0.5281
_exptl_absorpt_process_details   
;
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;


_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 system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            42370
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.603
_diffrn_reflns_theta_max         28.414
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8738
_reflns_number_gt                6104
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 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 completed and refined 
 with anisotropic displacement parameters for all non hydrogen atoms. 

 Hydrogen atoms were originally included in calculated positions and
 refined as free isotropic atoms. Most of hydrogen atoms allow proper
 refinement in Fourier difference maps. In the final stages of refinemment
 some of them refined with unomalous high or low thermal parameters.
 Eventually, these anomalous Hs were refined with riding displacement para-
 meters (H2, H3, H10, H13, H25 and H34 and those bonded to the terminal 
 methyl groups C11, C12, C14 and C27 or to the methylene CH2 units, C39).

 The highest residual electron density peaks are observed around the metal
 atom and have no chemical sense.
;


_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_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+3.9214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8738
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.003
_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 0.20111(3) 0.12116(2) 0.19835(2) 0.02049(9) Uani 1 1 d . . . . .
N1 N 0.3403(3) 0.09265(19) 0.14592(17) 0.0221(7) Uani 1 1 d . . . . .
N2 N 0.3155(3) 0.02629(17) 0.32659(16) 0.0188(7) Uani 1 1 d . . . . .
N3 N 0.1915(3) -0.04180(18) 0.24764(16) 0.0205(7) Uani 1 1 d . . . . .
O1 O 0.1918(2) 0.21457(16) 0.12741(15) 0.0260(6) Uani 1 1 d . . . . .
C1 C 0.2298(3) 0.0331(2) 0.2625(2) 0.0194(8) Uani 1 1 d . . . . .
C2 C 0.3321(4) -0.0503(2) 0.3476(2) 0.0234(9) Uani 1 1 d . . . . .
H2 H 0.390(4) -0.064(2) 0.385(2) 0.028 Uiso 1 1 d . U . . .
C3 C 0.2549(4) -0.0920(2) 0.2993(2) 0.0223(8) Uani 1 1 d . . . . .
H3 H 0.240(4) -0.144(3) 0.297(2) 0.027 Uiso 1 1 d . U . . .
C4 C 0.0812(3) -0.0651(2) 0.1979(2) 0.0214(8) Uani 1 1 d . . . . .
C5 C -0.0233(4) -0.0670(2) 0.2236(2) 0.0234(9) Uani 1 1 d . . . . .
C6 C -0.1284(4) -0.0915(2) 0.1773(2) 0.0266(9) Uani 1 1 d . . . . .
H6 H -0.198(4) -0.093(2) 0.190(2) 0.031(12) Uiso 1 1 d . . . . .
C7 C -0.1310(4) -0.1148(3) 0.1079(2) 0.0285(9) Uani 1 1 d . . . . .
H7 H -0.204(4) -0.128(2) 0.078(2) 0.026(11) Uiso 1 1 d . . . . .
C8 C -0.0272(4) -0.1134(2) 0.0839(2) 0.0265(9) Uani 1 1 d . . . . .
H8 H -0.030(4) -0.131(2) 0.038(2) 0.035(12) Uiso 1 1 d . . . . .
C9 C 0.0811(4) -0.0887(2) 0.1278(2) 0.0225(8) Uani 1 1 d . . . . .
C10 C 0.1909(4) -0.0862(3) 0.0970(2) 0.0258(9) Uani 1 1 d . . . . .
H10 H 0.262(4) -0.076(2) 0.135(2) 0.031 Uiso 1 1 d . U . . .
C11 C 0.2162(5) -0.1637(3) 0.0665(3) 0.0340(11) Uani 1 1 d . . . . .
H11A H 0.222(4) -0.205(3) 0.097(3) 0.051 Uiso 1 1 d . U . . .
H11B H 0.294(5) -0.163(3) 0.055(3) 0.051 Uiso 1 1 d . U . . .
H11C H 0.154(4) -0.177(3) 0.024(3) 0.051 Uiso 1 1 d . U . . .
C12 C 0.1750(4) -0.0244(3) 0.0393(2) 0.0315(10) Uani 1 1 d . . . . .
H12A H 0.099(4) -0.036(2) -0.001(2) 0.030(12) Uiso 1 1 d . . . . .
H12B H 0.251(4) -0.018(3) 0.023(2) 0.044(14) Uiso 1 1 d . . . . .
H12C H 0.157(4) 0.028(3) 0.056(2) 0.031(12) Uiso 1 1 d . . . . .
C13 C -0.0240(4) -0.0435(2) 0.3002(2) 0.0257(9) Uani 1 1 d . . . . .
H13 H 0.039(4) -0.007(2) 0.318(2) 0.031 Uiso 1 1 d . U . . .
C14 C -0.0046(5) -0.1123(3) 0.3509(3) 0.0335(10) Uani 1 1 d . . . . .
H14A H 0.005(4) -0.093(3) 0.399(3) 0.050 Uiso 1 1 d . U . . .
H14B H 0.068(5) -0.142(3) 0.353(3) 0.050 Uiso 1 1 d . U . . .
H14C H -0.073(4) -0.148(3) 0.338(3) 0.050 Uiso 1 1 d . U . . .
C15 C -0.1385(5) -0.0024(3) 0.3049(3) 0.0341(11) Uani 1 1 d . . . . .
H15A H -0.210(4) -0.037(3) 0.300(2) 0.032(12) Uiso 1 1 d . . . . .
H15B H -0.156(5) 0.039(3) 0.275(3) 0.058(17) Uiso 1 1 d . . . . .
H15C H -0.124(4) 0.019(3) 0.347(3) 0.034(13) Uiso 1 1 d . . . . .
C16 C 0.3638(3) 0.0861(2) 0.3791(2) 0.0217(8) Uani 1 1 d . . . . .
C17 C 0.3210(4) 0.0879(2) 0.4426(2) 0.0231(9) Uani 1 1 d . . . . .
C18 C 0.3778(4) 0.1360(2) 0.4978(2) 0.0277(9) Uani 1 1 d . . . . .
H18 H 0.355(4) 0.139(3) 0.544(3) 0.043(14) Uiso 1 1 d . . . . .
C19 C 0.4717(4) 0.1818(2) 0.4917(2) 0.0283(9) Uani 1 1 d . . . . .
H19 H 0.511(4) 0.217(2) 0.530(2) 0.026(11) Uiso 1 1 d . . . . .
C20 C 0.5092(4) 0.1821(2) 0.4280(2) 0.0266(9) Uani 1 1 d . . . . .
H20 H 0.571(3) 0.216(2) 0.424(2) 0.020(10) Uiso 1 1 d . . . . .
C21 C 0.4559(3) 0.1346(2) 0.3708(2) 0.0219(8) Uani 1 1 d . . . . .
C22 C 0.5000(4) 0.1383(2) 0.3028(2) 0.0246(9) Uani 1 1 d . . . . .
H22 H 0.453(4) 0.105(2) 0.275(2) 0.025(12) Uiso 1 1 d . . . . .
C23 C 0.6306(5) 0.1171(4) 0.3151(3) 0.0471(14) Uani 1 1 d . . . . .
H23A H 0.654(4) 0.118(3) 0.271(3) 0.042(13) Uiso 1 1 d . . . . .
H23B H 0.642(4) 0.064(3) 0.330(3) 0.049(16) Uiso 1 1 d . . . . .
H23C H 0.679(5) 0.152(3) 0.348(3) 0.057(18) Uiso 1 1 d . . . . .
C24 C 0.4759(5) 0.2173(3) 0.2678(3) 0.0362(11) Uani 1 1 d . . . . .
H24A H 0.517(4) 0.254(3) 0.297(2) 0.034(13) Uiso 1 1 d . . . . .
H24B H 0.389(5) 0.228(3) 0.254(3) 0.047(15) Uiso 1 1 d . . . . .
H24C H 0.504(4) 0.218(3) 0.225(3) 0.039(13) Uiso 1 1 d . . . . .
C25 C 0.2163(4) 0.0403(3) 0.4531(2) 0.0283(10) Uani 1 1 d . . . . .
H25 H 0.191(4) 0.011(3) 0.416(2) 0.034 Uiso 1 1 d . U . . .
C26 C 0.2542(5) -0.0153(3) 0.5161(3) 0.0359(11) Uani 1 1 d . . . . .
H26A H 0.328(4) -0.049(3) 0.514(2) 0.041(13) Uiso 1 1 d . . . . .
H26B H 0.187(4) -0.049(3) 0.517(2) 0.040(13) Uiso 1 1 d . . . . .
H26C H 0.281(4) 0.013(3) 0.555(3) 0.040(14) Uiso 1 1 d . . . . .
C27 C 0.1130(4) 0.0913(3) 0.4631(3) 0.0360(11) Uani 1 1 d . . . . .
H27A H 0.137(4) 0.125(3) 0.504(3) 0.054 Uiso 1 1 d . U . . .
H27B H 0.050(5) 0.059(3) 0.469(3) 0.054 Uiso 1 1 d . U . . .
H27C H 0.084(4) 0.125(3) 0.422(3) 0.054 Uiso 1 1 d . U . . .
C28 C 0.4151(4) 0.0343(2) 0.1563(2) 0.0234(9) Uani 1 1 d . . . . .
H28 H 0.409(3) -0.003(2) 0.193(2) 0.021(10) Uiso 1 1 d . . . . .
C29 C 0.5027(4) 0.0239(3) 0.1173(2) 0.0301(10) Uani 1 1 d . . . . .
H29 H 0.554(4) -0.018(2) 0.128(2) 0.025(11) Uiso 1 1 d . . . . .
C30 C 0.5138(4) 0.0761(3) 0.0665(2) 0.0312(10) Uani 1 1 d . . . . .
H30 H 0.578(4) 0.071(2) 0.041(2) 0.027(11) Uiso 1 1 d . . . . .
C31 C 0.4376(4) 0.1405(2) 0.0538(2) 0.0253(9) Uani 1 1 d . . . . .
C32 C 0.4439(4) 0.1991(3) 0.0037(2) 0.0296(10) Uani 1 1 d . . . . .
H32 H 0.501(4) 0.196(3) -0.017(3) 0.047(15) Uiso 1 1 d . . . . .
C33 C 0.3686(4) 0.2603(3) -0.0025(2) 0.0292(10) Uani 1 1 d . . . . .
H33 H 0.370(4) 0.301(3) -0.033(3) 0.040(13) Uiso 1 1 d . . . . .
C34 C 0.2828(4) 0.2670(2) 0.0384(2) 0.0254(9) Uani 1 1 d . . . . .
H34 H 0.236(4) 0.311(2) 0.034(2) 0.030 Uiso 1 1 d . U . . .
C35 C 0.2706(3) 0.2106(2) 0.0876(2) 0.0235(9) Uani 1 1 d . . . . .
C36 C 0.3504(4) 0.1465(2) 0.0947(2) 0.0222(8) Uani 1 1 d . . . . .
C37 C 0.0213(3) 0.1308(2) 0.2054(2) 0.0229(8) Uani 1 1 d . . . . .
H37 H 0.006(3) 0.082(2) 0.215(2) 0.021(11) Uiso 1 1 d . . . . .
C38 C 0.0934(4) 0.1751(2) 0.2592(2) 0.0239(9) Uani 1 1 d . . . . .
H38 H 0.115(4) 0.153(2) 0.306(2) 0.030(12) Uiso 1 1 d . . . . .
C39 C 0.0903(4) 0.2605(3) 0.2580(3) 0.0310(10) Uani 1 1 d . . . . .
H39A H 0.070(4) 0.279(3) 0.212(3) 0.047 Uiso 1 1 d . U . . .
H39B H 0.170(4) 0.279(3) 0.282(3) 0.047 Uiso 1 1 d . U . . .
C40 C -0.0038(6) 0.2927(3) 0.2949(3) 0.0484(14) Uani 1 1 d . . . . .
H40A H -0.013(4) 0.350(3) 0.284(3) 0.055(15) Uiso 1 1 d . . . . .
H40B H 0.019(5) 0.282(3) 0.340(3) 0.055(18) Uiso 1 1 d . . . . .
C41 C -0.1280(5) 0.2539(4) 0.2739(3) 0.0543(15) Uani 1 1 d . . . . .
H41A H -0.126(4) 0.196(3) 0.285(3) 0.046(14) Uiso 1 1 d . . . . .
H41B H -0.186(5) 0.282(3) 0.300(3) 0.074(18) Uiso 1 1 d . . . . .
C42 C -0.1876(6) 0.2571(4) 0.1952(4) 0.0626(18) Uani 1 1 d . . . . .
H42B H -0.138(5) 0.310(3) 0.187(3) 0.072(19) Uiso 1 1 d . . . . .
H42A H -0.271(5) 0.268(3) 0.186(3) 0.069(18) Uiso 1 1 d . . . . .
C43 C -0.1843(4) 0.1856(3) 0.1504(3) 0.0411(12) Uani 1 1 d . . . . .
H43A H -0.238(5) 0.194(3) 0.103(3) 0.073(19) Uiso 1 1 d . . . . .
H43B H -0.221(4) 0.139(3) 0.167(3) 0.043(14) Uiso 1 1 d . . . . .
C44 C -0.0612(4) 0.1633(3) 0.1395(2) 0.0319(10) Uani 1 1 d . . . . .
H44A H -0.074(4) 0.122(2) 0.105(2) 0.029(11) Uiso 1 1 d . . . . .
H44B H -0.023(4) 0.205(3) 0.125(3) 0.047(15) 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 C1 1.943(4) . ?
Rh1 O1 2.104(3) . ?
Rh1 C38 2.108(4) . ?
Rh1 C37 2.109(4) . ?
Rh1 N1 2.137(3) . ?
N1 C28 1.316(5) . ?
N1 C36 1.381(5) . ?
N2 C1 1.383(5) . ?
N2 C2 1.393(5) . ?
N2 C16 1.461(5) . ?
N3 C1 1.385(5) . ?
N3 C3 1.388(5) . ?
N3 C4 1.450(5) . ?
O1 C35 1.314(4) . ?
C2 C3 1.333(6) . ?
C2 H2 0.89(4) . ?
C3 H3 0.92(4) . ?
C4 C5 1.401(5) . ?
C4 C9 1.402(5) . ?
C5 C6 1.385(6) . ?
C5 C13 1.522(5) . ?
C6 C7 1.380(6) . ?
C6 H6 0.89(4) . ?
C7 C8 1.376(6) . ?
C7 H7 0.92(4) . ?
C8 C9 1.394(6) . ?
C8 H8 0.93(4) . ?
C9 C10 1.513(5) . ?
C10 C12 1.521(6) . ?
C10 C11 1.526(6) . ?
C10 H10 0.98(4) . ?
C11 H11A 0.93(5) . ?
C11 H11B 0.97(5) . ?
C11 H11C 0.98(5) . ?
C12 H12A 1.04(4) . ?
C12 H12B 0.99(5) . ?
C12 H12C 1.01(4) . ?
C13 C15 1.519(6) . ?
C13 C14 1.523(6) . ?
C13 H13 0.96(4) . ?
C14 H14A 0.96(5) . ?
C14 H14B 0.98(5) . ?
C14 H14C 0.98(5) . ?
C15 H15A 1.00(4) . ?
C15 H15B 0.91(6) . ?
C15 H15C 0.87(5) . ?
C16 C21 1.393(5) . ?
C16 C17 1.414(5) . ?
C17 C18 1.383(6) . ?
C17 C25 1.512(6) . ?
C18 C19 1.370(6) . ?
C18 H18 0.98(5) . ?
C19 C20 1.383(6) . ?
C19 H19 0.97(4) . ?
C20 C21 1.392(5) . ?
C20 H20 0.94(4) . ?
C21 C22 1.503(5) . ?
C22 C23 1.509(6) . ?
C22 C24 1.525(6) . ?
C22 H22 0.88(4) . ?
C23 H23A 0.93(5) . ?
C23 H23B 0.96(5) . ?
C23 H23C 0.95(5) . ?
C24 H24A 0.90(5) . ?
C24 H24B 0.99(5) . ?
C24 H24C 0.94(5) . ?
C25 C26 1.527(6) . ?
C25 C27 1.531(6) . ?
C25 H25 0.86(4) . ?
C26 H26A 1.04(5) . ?
C26 H26B 0.98(5) . ?
C26 H26C 0.88(5) . ?
C27 H27A 0.97(5) . ?
C27 H27B 0.94(5) . ?
C27 H27C 0.98(5) . ?
C28 C29 1.399(6) . ?
C28 H28 0.97(4) . ?
C29 C30 1.356(6) . ?
C29 H29 0.94(4) . ?
C30 C31 1.409(6) . ?
C30 H30 0.98(4) . ?
C31 C36 1.412(5) . ?
C31 C32 1.413(6) . ?
C32 C33 1.359(6) . ?
C32 H32 0.85(5) . ?
C33 C34 1.401(6) . ?
C33 H33 0.92(5) . ?
C34 C35 1.390(5) . ?
C34 H34 0.94(4) . ?
C35 C36 1.431(6) . ?
C37 C38 1.390(6) . ?
C37 C44 1.497(6) . ?
C37 H37 0.89(4) . ?
C38 C39 1.489(6) . ?
C38 H38 0.96(4) . ?
C39 C40 1.530(7) . ?
C39 H39A 0.91(5) . ?
C39 H39B 0.98(5) . ?
C40 C41 1.544(8) . ?
C40 H40A 1.03(5) . ?
C40 H40B 0.87(5) . ?
C41 C42 1.499(9) . ?
C41 H41A 1.04(5) . ?
C41 H41B 1.04(6) . ?
C42 C43 1.516(8) . ?
C42 H42B 1.12(6) . ?
C42 H42A 0.96(6) . ?
C43 C44 1.528(6) . ?
C43 H43A 0.98(6) . ?
C43 H43B 1.00(5) . ?
C44 H44A 0.96(4) . ?
C44 H44B 0.93(5) . ?

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 O1 172.91(13) . . ?
C1 Rh1 C38 92.15(16) . . ?
O1 Rh1 C38 93.67(14) . . ?
C1 Rh1 C37 92.57(15) . . ?
O1 Rh1 C37 94.51(13) . . ?
C38 Rh1 C37 38.50(15) . . ?
C1 Rh1 N1 94.51(14) . . ?
O1 Rh1 N1 78.88(11) . . ?
C38 Rh1 N1 164.59(14) . . ?
C37 Rh1 N1 154.40(14) . . ?
C28 N1 C36 118.1(3) . . ?
C28 N1 Rh1 130.1(3) . . ?
C36 N1 Rh1 111.9(3) . . ?
C1 N2 C2 110.9(3) . . ?
C1 N2 C16 128.5(3) . . ?
C2 N2 C16 118.7(3) . . ?
C1 N3 C3 111.0(3) . . ?
C1 N3 C4 125.8(3) . . ?
C3 N3 C4 121.3(3) . . ?
C35 O1 Rh1 113.3(2) . . ?
N2 C1 N3 103.1(3) . . ?
N2 C1 Rh1 127.3(3) . . ?
N3 C1 Rh1 128.0(3) . . ?
C3 C2 N2 107.4(4) . . ?
C3 C2 H2 131(3) . . ?
N2 C2 H2 121(3) . . ?
C2 C3 N3 107.5(4) . . ?
C2 C3 H3 131(3) . . ?
N3 C3 H3 121(3) . . ?
C5 C4 C9 121.4(4) . . ?
C5 C4 N3 117.8(3) . . ?
C9 C4 N3 120.8(3) . . ?
C6 C5 C4 118.3(4) . . ?
C6 C5 C13 119.7(4) . . ?
C4 C5 C13 122.0(4) . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 116(3) . . ?
C5 C6 H6 123(3) . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H7 122(3) . . ?
C6 C7 H7 118(3) . . ?
C7 C8 C9 121.7(4) . . ?
C7 C8 H8 118(3) . . ?
C9 C8 H8 120(3) . . ?
C8 C9 C4 117.7(4) . . ?
C8 C9 C10 118.9(4) . . ?
C4 C9 C10 123.4(4) . . ?
C9 C10 C12 109.5(4) . . ?
C9 C10 C11 112.0(4) . . ?
C12 C10 C11 110.5(4) . . ?
C9 C10 H10 110(2) . . ?
C12 C10 H10 110(3) . . ?
C11 C10 H10 104(2) . . ?
C10 C11 H11A 117(3) . . ?
C10 C11 H11B 110(3) . . ?
H11A C11 H11B 103(4) . . ?
C10 C11 H11C 111(3) . . ?
H11A C11 H11C 106(4) . . ?
H11B C11 H11C 110(4) . . ?
C10 C12 H12A 110(2) . . ?
C10 C12 H12B 110(3) . . ?
H12A C12 H12B 116(4) . . ?
C10 C12 H12C 115(2) . . ?
H12A C12 H12C 102(3) . . ?
H12B C12 H12C 104(4) . . ?
C15 C13 C5 112.6(4) . . ?
C15 C13 C14 109.4(4) . . ?
C5 C13 C14 111.5(4) . . ?
C15 C13 H13 105(3) . . ?
C5 C13 H13 110(3) . . ?
C14 C13 H13 108(3) . . ?
C13 C14 H14A 108(3) . . ?
C13 C14 H14B 116(3) . . ?
H14A C14 H14B 104(4) . . ?
C13 C14 H14C 111(3) . . ?
H14A C14 H14C 111(4) . . ?
H14B C14 H14C 107(4) . . ?
C13 C15 H15A 114(2) . . ?
C13 C15 H15B 114(3) . . ?
H15A C15 H15B 111(4) . . ?
C13 C15 H15C 106(3) . . ?
H15A C15 H15C 109(4) . . ?
H15B C15 H15C 102(4) . . ?
C21 C16 C17 120.8(4) . . ?
C21 C16 N2 122.0(3) . . ?
C17 C16 N2 116.9(3) . . ?
C18 C17 C16 118.1(4) . . ?
C18 C17 C25 118.5(4) . . ?
C16 C17 C25 123.4(4) . . ?
C19 C18 C17 121.8(4) . . ?
C19 C18 H18 116(3) . . ?
C17 C18 H18 123(3) . . ?
C18 C19 C20 119.5(4) . . ?
C18 C19 H19 122(2) . . ?
C20 C19 H19 118(2) . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 H20 118(2) . . ?
C21 C20 H20 120(2) . . ?
C20 C21 C16 118.4(4) . . ?
C20 C21 C22 118.5(4) . . ?
C16 C21 C22 123.1(4) . . ?
C21 C22 C23 112.4(4) . . ?
C21 C22 C24 110.7(4) . . ?
C23 C22 C24 111.1(4) . . ?
C21 C22 H22 102(3) . . ?
C23 C22 H22 112(3) . . ?
C24 C22 H22 108(3) . . ?
C22 C23 H23A 110(3) . . ?
C22 C23 H23B 110(3) . . ?
H23A C23 H23B 103(4) . . ?
C22 C23 H23C 110(3) . . ?
H23A C23 H23C 110(4) . . ?
H23B C23 H23C 113(5) . . ?
C22 C24 H24A 111(3) . . ?
C22 C24 H24B 111(3) . . ?
H24A C24 H24B 113(4) . . ?
C22 C24 H24C 108(3) . . ?
H24A C24 H24C 107(4) . . ?
H24B C24 H24C 107(4) . . ?
C17 C25 C26 111.4(4) . . ?
C17 C25 C27 111.3(4) . . ?
C26 C25 C27 110.8(4) . . ?
C17 C25 H25 110(3) . . ?
C26 C25 H25 104(3) . . ?
C27 C25 H25 109(3) . . ?
C25 C26 H26A 114(3) . . ?
C25 C26 H26B 108(3) . . ?
H26A C26 H26B 108(4) . . ?
C25 C26 H26C 106(3) . . ?
H26A C26 H26C 103(4) . . ?
H26B C26 H26C 116(4) . . ?
C25 C27 H27A 112(3) . . ?
C25 C27 H27B 108(3) . . ?
H27A C27 H27B 110(4) . . ?
C25 C27 H27C 112(3) . . ?
H27A C27 H27C 105(4) . . ?
H27B C27 H27C 109(4) . . ?
N1 C28 C29 123.1(4) . . ?
N1 C28 H28 118(2) . . ?
C29 C28 H28 119(2) . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 121(3) . . ?
C28 C29 H29 119(3) . . ?
C29 C30 C31 119.8(4) . . ?
C29 C30 H30 120(2) . . ?
C31 C30 H30 120(2) . . ?
C30 C31 C36 117.2(4) . . ?
C30 C31 C32 124.3(4) . . ?
C36 C31 C32 118.5(4) . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 123(3) . . ?
C31 C32 H32 117(3) . . ?
C32 C33 C34 122.3(4) . . ?
C32 C33 H33 123(3) . . ?
C34 C33 H33 115(3) . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34 120(3) . . ?
C33 C34 H34 119(3) . . ?
O1 C35 C34 123.2(4) . . ?
O1 C35 C36 120.0(3) . . ?
C34 C35 C36 116.7(4) . . ?
N1 C36 C31 122.1(4) . . ?
N1 C36 C35 115.9(3) . . ?
C31 C36 C35 121.9(4) . . ?
C38 C37 C44 124.1(4) . . ?
C38 C37 Rh1 70.7(2) . . ?
C44 C37 Rh1 114.3(3) . . ?
C38 C37 H37 119(3) . . ?
C44 C37 H37 114(3) . . ?
Rh1 C37 H37 100(3) . . ?
C37 C38 C39 122.4(4) . . ?
C37 C38 Rh1 70.8(2) . . ?
C39 C38 Rh1 116.9(3) . . ?
C37 C38 H38 117(3) . . ?
C39 C38 H38 115(3) . . ?
Rh1 C38 H38 107(3) . . ?
C38 C39 C40 112.1(4) . . ?
C38 C39 H39A 112(3) . . ?
C40 C39 H39A 105(3) . . ?
C38 C39 H39B 108(3) . . ?
C40 C39 H39B 111(3) . . ?
H39A C39 H39B 110(4) . . ?
C39 C40 C41 115.5(4) . . ?
C39 C40 H40A 108(3) . . ?
C41 C40 H40A 110(3) . . ?
C39 C40 H40B 108(4) . . ?
C41 C40 H40B 102(4) . . ?
H40A C40 H40B 114(5) . . ?
C42 C41 C40 114.8(5) . . ?
C42 C41 H41A 103(3) . . ?
C40 C41 H41A 114(3) . . ?
C42 C41 H41B 105(3) . . ?
C40 C41 H41B 109(3) . . ?
H41A C41 H41B 110(4) . . ?
C41 C42 C43 118.0(5) . . ?
C41 C42 H42B 93(3) . . ?
C43 C42 H42B 121(3) . . ?
C41 C42 H42A 113(4) . . ?
C43 C42 H42A 103(4) . . ?
H42B C42 H42A 109(5) . . ?
C42 C43 C44 115.7(5) . . ?
C42 C43 H43A 108(3) . . ?
C44 C43 H43A 108(3) . . ?
C42 C43 H43B 115(3) . . ?
C44 C43 H43B 108(3) . . ?
H43A C43 H43B 101(4) . . ?
C37 C44 C43 113.9(4) . . ?
C37 C44 H44A 105(3) . . ?
C43 C44 H44A 107(3) . . ?
C37 C44 H44B 108(3) . . ?
C43 C44 H44B 111(3) . . ?
H44A C44 H44B 113(4) . . ?

_refine_diff_density_max         1.143
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.101


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method toluene/n-hexane
_chemical_properties_physical    ', Air-sensitive,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_7
_database_code_depnum_ccdc_archive 'CCDC 1485402'
_audit_update_record             
;
2016-06-14 deposited with the CCDC.
2016-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H58 N3 O Rh'
_chemical_formula_sum            'C45 H58 N3 O Rh'
_chemical_formula_weight         759.85

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.3475(14)
_cell_length_b                   17.783(2)
_cell_length_c                   19.583(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.994(2)
_cell_angle_gamma                90
_cell_volume                     3834.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.2185
_cell_measurement_theta_max      28.934

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.484
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7918
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_process_details   
;
Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;


_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 8.26
_diffrn_reflns_number            40863
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.568
_diffrn_reflns_theta_max         29.501
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9929
_reflns_number_gt                8011
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 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 anisotropic refinement
 for all non-disordered non hydrogen atoms was applied.
 Hydrogen atoms were observed in Fourier difference maps and freely refined. 
  
 A static disorder has been observed in the ciclooctadiene group, involving
 disorder in C42 and C43 atoms. 
 It has been modeled with two sets of positions with complementary occupancy
 factors and isotropically refined. Hydrogen atoms of this this fragment
 have been included in the model in calculated positions and refined with a 
 riding model.

 Geometrical restrains for C-C distances of the disordered atoms has been
 included in the refinement (C41,C42A,C42B,C43A,C43B and C44).

 Highest residuals are observed around the metal atom and
 have no chemical sense.

;

_computing_data_collection       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP



_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)+(0.0392P)²+1.9808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9929
_refine_ls_number_parameters     676
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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_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 0.21502(2) 0.11473(2) 0.20001(2) 0.01922(5) Uani 1 1 d . . . . .
N1 N 0.19409(13) -0.04436(9) 0.25017(8) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.31472(13) 0.02359(9) 0.32925(8) 0.0196(3) Uani 1 1 d . . . . .
N3 N 0.36620(14) 0.09365(9) 0.14389(8) 0.0219(3) Uani 1 1 d . . . . .
O2 O 0.20330(13) 0.20870(8) 0.13559(8) 0.0295(3) Uani 1 1 d . . . . .
C1 C 0.23510(16) 0.02855(11) 0.26331(10) 0.0198(4) Uani 1 1 d . . . . .
C2 C 0.32816(17) -0.05098(11) 0.35201(10) 0.0221(4) Uani 1 1 d . . . . .
H2 H 0.382(2) -0.0644(13) 0.3919(12) 0.027(6) Uiso 1 1 d . . . . .
C3 C 0.25303(17) -0.09299(11) 0.30350(10) 0.0223(4) Uani 1 1 d . . . . .
H3 H 0.238(2) -0.1431(15) 0.3013(12) 0.031(6) Uiso 1 1 d . . . . .
C4 C 0.08392(16) -0.06791(10) 0.19886(10) 0.0204(4) Uani 1 1 d . . . . .
C5 C 0.08617(18) -0.08425(12) 0.12939(10) 0.0254(4) Uani 1 1 d . . . . .
C6 C -0.02114(19) -0.10949(12) 0.08415(11) 0.0285(4) Uani 1 1 d . . . . .
H6 H -0.024(2) -0.1218(13) 0.0362(13) 0.031(6) Uiso 1 1 d . . . . .
C7 C -0.12670(19) -0.11731(12) 0.10649(12) 0.0289(4) Uani 1 1 d . . . . .
H7 H -0.197(2) -0.1313(12) 0.0769(12) 0.023(5) Uiso 1 1 d . . . . .
C8 C -0.12740(18) -0.10002(11) 0.17509(12) 0.0264(4) Uani 1 1 d . . . . .
H8 H -0.199(2) -0.1056(11) 0.1902(11) 0.019(5) Uiso 1 1 d . . . . .
C9 C -0.02267(17) -0.07533(10) 0.22293(10) 0.0221(4) Uani 1 1 d . . . . .
C10 C -0.02851(18) -0.05565(12) 0.29760(11) 0.0264(4) Uani 1 1 d . . . . .
H10 H 0.041(2) -0.0271(12) 0.3181(11) 0.021(5) Uiso 1 1 d . . . . .
C11 C -0.0227(2) -0.12575(15) 0.34287(14) 0.0381(5) Uani 1 1 d . . . . .
H11A H -0.091(2) -0.1548(15) 0.3263(13) 0.037(7) Uiso 1 1 d . . . . .
H11B H -0.022(3) -0.1133(17) 0.3876(19) 0.068(10) Uiso 1 1 d . . . . .
H11C H 0.051(2) -0.1580(15) 0.3446(13) 0.042(7) Uiso 1 1 d . . . . .
C12 C -0.1407(2) -0.00985(15) 0.30020(15) 0.0380(5) Uani 1 1 d . . . . .
H12A H -0.147(3) 0.0357(18) 0.2712(16) 0.057(8) Uiso 1 1 d . . . . .
H12B H -0.136(2) 0.0086(15) 0.3455(15) 0.043(7) Uiso 1 1 d . . . . .
H12C H -0.210(2) -0.0407(16) 0.2865(13) 0.041(7) Uiso 1 1 d . . . . .
C13 C 0.19866(19) -0.07548(14) 0.10182(11) 0.0305(5) Uani 1 1 d . . . . .
H13 H 0.261(2) -0.0568(13) 0.1368(12) 0.029(6) Uiso 1 1 d . . . . .
C14 C 0.2397(3) -0.15065(17) 0.07829(15) 0.0421(6) Uani 1 1 d . . . . .
H14A H 0.250(3) -0.1883(17) 0.1121(16) 0.054(8) Uiso 1 1 d . . . . .
H14B H 0.318(3) -0.1456(16) 0.0679(14) 0.045(7) Uiso 1 1 d . . . . .
H14C H 0.186(2) -0.1699(15) 0.0399(15) 0.038(7) Uiso 1 1 d . . . . .
C15 C 0.1782(2) -0.01784(15) 0.04200(13) 0.0368(5) Uani 1 1 d . . . . .
H15A H 0.115(2) -0.0323(13) 0.0039(13) 0.031(6) Uiso 1 1 d . . . . .
H15B H 0.256(3) -0.0082(16) 0.0288(15) 0.052(8) Uiso 1 1 d . . . . .
H15C H 0.148(2) 0.0314(16) 0.0554(14) 0.042(7) Uiso 1 1 d . . . . .
C16 C 0.35795(17) 0.08440(11) 0.37902(10) 0.0216(4) Uani 1 1 d . . . . .
C17 C 0.44904(17) 0.13436(11) 0.37096(10) 0.0233(4) Uani 1 1 d . . . . .
C18 C 0.4955(2) 0.18456(12) 0.42528(12) 0.0302(4) Uani 1 1 d . . . . .
H18 H 0.557(2) 0.2183(13) 0.4204(12) 0.026(6) Uiso 1 1 d . . . . .
C19 C 0.4536(2) 0.18611(13) 0.48585(13) 0.0360(5) Uani 1 1 d . . . . .
H19 H 0.492(2) 0.2205(15) 0.5236(14) 0.039(7) Uiso 1 1 d . . . . .
C20 C 0.3602(2) 0.13898(14) 0.49163(12) 0.0340(5) Uani 1 1 d . . . . .
H20 H 0.327(2) 0.1419(16) 0.5297(15) 0.048(8) Uiso 1 1 d . . . . .
C21 C 0.30994(18) 0.08783(12) 0.43891(10) 0.0261(4) Uani 1 1 d . . . . .
C22 C 0.2049(2) 0.03962(14) 0.44910(12) 0.0320(5) Uani 1 1 d . . . . .
H22 H 0.175(2) 0.0105(13) 0.4111(13) 0.029(6) Uiso 1 1 d . . . . .
C23 C 0.0971(2) 0.08826(19) 0.45524(15) 0.0444(6) Uani 1 1 d . . . . .
H23A H 0.118(3) 0.1206(16) 0.4950(17) 0.052(8) Uiso 1 1 d . . . . .
H23B H 0.031(3) 0.0587(18) 0.4556(16) 0.064(9) Uiso 1 1 d . . . . .
H23C H 0.070(2) 0.1222(14) 0.4147(14) 0.037(7) Uiso 1 1 d . . . . .
C24 C 0.2438(3) -0.01189(16) 0.51274(14) 0.0424(6) Uani 1 1 d . . . . .
H24A H 0.311(3) -0.0440(16) 0.5081(14) 0.043(7) Uiso 1 1 d . . . . .
H24B H 0.178(2) -0.0443(16) 0.5158(14) 0.045(7) Uiso 1 1 d . . . . .
H24C H 0.265(3) 0.0172(16) 0.5538(16) 0.052(8) Uiso 1 1 d . . . . .
C25 C 0.49924(18) 0.13670(12) 0.30632(11) 0.0256(4) Uani 1 1 d . . . . .
H25 H 0.4550(19) 0.1005(11) 0.2740(11) 0.016(5) Uiso 1 1 d . . . . .
C26 C 0.4796(3) 0.21373(14) 0.27135(14) 0.0385(5) Uani 1 1 d . . . . .
H26A H 0.397(3) 0.2247(17) 0.2585(15) 0.055(9) Uiso 1 1 d . . . . .
H26B H 0.506(2) 0.2136(15) 0.2302(15) 0.046(8) Uiso 1 1 d . . . . .
H26C H 0.522(2) 0.2510(15) 0.3011(14) 0.044(7) Uiso 1 1 d . . . . .
C27 C 0.6328(2) 0.11431(18) 0.32280(14) 0.0405(6) Uani 1 1 d . . . . .
H27A H 0.677(2) 0.1493(16) 0.3506(14) 0.041(7) Uiso 1 1 d . . . . .
H27B H 0.663(3) 0.1117(16) 0.2814(17) 0.055(9) Uiso 1 1 d . . . . .
H27C H 0.649(3) 0.0634(18) 0.3424(16) 0.055(9) Uiso 1 1 d . . . . .
C28 C 0.45083(17) 0.04068(11) 0.14810(11) 0.0254(4) Uani 1 1 d . . . . .
C29 C 0.5283(2) 0.03829(13) 0.10100(12) 0.0328(5) Uani 1 1 d . . . . .
H29 H 0.581(2) -0.0038(14) 0.1041(12) 0.031(6) Uiso 1 1 d . . . . .
C30 C 0.5206(2) 0.09147(14) 0.05095(12) 0.0355(5) Uani 1 1 d . . . . .
H30 H 0.574(2) 0.0908(14) 0.0212(14) 0.040(7) Uiso 1 1 d . . . . .
C31 C 0.43719(18) 0.15088(12) 0.04624(10) 0.0273(4) Uani 1 1 d . . . . .
C32 C 0.4293(2) 0.21053(13) -0.00227(11) 0.0324(5) Uani 1 1 d . . . . .
H32 H 0.479(2) 0.2120(14) -0.0299(13) 0.039(7) Uiso 1 1 d . . . . .
C33 C 0.3484(2) 0.26713(13) -0.00215(11) 0.0312(5) Uani 1 1 d . . . . .
H33 H 0.344(2) 0.3058(14) -0.0317(13) 0.036(7) Uiso 1 1 d . . . . .
C34 C 0.27225(19) 0.26691(12) 0.04401(11) 0.0270(4) Uani 1 1 d . . . . .
H34 H 0.216(2) 0.3060(13) 0.0416(12) 0.027(6) Uiso 1 1 d . . . . .
C35 C 0.27412(17) 0.20885(11) 0.09210(10) 0.0227(4) Uani 1 1 d . . . . .
C36 C 0.36019(16) 0.14957(11) 0.09355(10) 0.0219(4) Uani 1 1 d . . . . .
C37 C 0.4718(2) -0.01945(13) 0.20305(13) 0.0292(4) Uani 1 1 d . . . . .
H37A H 0.418(2) -0.0185(13) 0.2321(13) 0.034(6) Uiso 1 1 d . . . . .
H37B H 0.551(2) -0.0137(13) 0.2337(12) 0.030(6) Uiso 1 1 d . . . . .
H37C H 0.470(2) -0.0679(16) 0.1814(14) 0.041(7) Uiso 1 1 d . . . . .
C38 C 0.09190(18) 0.16320(13) 0.25179(11) 0.0280(4) Uani 1 1 d . . . . .
H38 H 0.107(2) 0.1407(16) 0.2988(15) 0.049(8) Uiso 1 1 d . . . . .
C39 C 0.02964(17) 0.11741(11) 0.19695(11) 0.0254(4) Uani 1 1 d . . . . .
H39 H 0.007(2) 0.0696(13) 0.2103(12) 0.026(6) Uiso 1 1 d . . . . .
C40 C -0.0492(2) 0.1445(2) 0.12920(14) 0.0456(6) Uani 1 1 d . . . . .
H40A H -0.051(3) 0.1017(18) 0.0960(18) 0.066(10) Uiso 1 1 d . . . . .
H40B H -0.017(2) 0.1875(14) 0.1187(13) 0.028(6) Uiso 1 1 d . . . . .
C41 C -0.1805(2) 0.1593(2) 0.13168(18) 0.0568(8) Uani 1 1 d D . . . .
H41A H -0.206(3) 0.1155(19) 0.1545(19) 0.070(11) Uiso 1 1 d . . . . .
H41B H -0.225(3) 0.1645(18) 0.0853(18) 0.065(9) Uiso 1 1 d . . . . .
C42A C -0.1993(4) 0.2257(3) 0.1729(3) 0.0734(16) Uani 0.85 1 d D . P A 1
H42A H -0.2881 0.2335 0.1638 0.088 Uiso 0.85 1 calc R U P A 1
H42B H -0.1662 0.2695 0.1525 0.088 Uiso 0.85 1 calc R U P A 1
C43A C -0.1505(3) 0.22954(17) 0.2499(2) 0.0511(9) Uani 0.85 1 d D . P A 1
H43B H -0.1381 0.1774 0.2680 0.061 Uiso 0.85 1 calc R U P A 1
H43A H -0.2131 0.2527 0.2707 0.061 Uiso 0.85 1 calc R U P A 1
C42B C -0.223(2) 0.2266(12) 0.1619(12) 0.036(3) Uiso 0.15 1 d D U P A 2
H42C H -0.2982 0.2122 0.1758 0.043 Uiso 0.15 1 calc R U P A 2
H42D H -0.2469 0.2635 0.1232 0.043 Uiso 0.15 1 calc R U P A 2
C43B C -0.1464(11) 0.2668(10) 0.2218(7) 0.036(3) Uiso 0.15 1 d D U P A 2
H43C H -0.1456 0.3170 0.2001 0.043 Uiso 0.15 1 calc R U P A 2
H43D H -0.2054 0.2721 0.2514 0.043 Uiso 0.15 1 calc R U P A 2
C44 C -0.0337(4) 0.27196(19) 0.2766(2) 0.0649(10) Uani 1 1 d D . . . .
H44A H 0.000(3) 0.2658(18) 0.3218(18) 0.057(11) Uiso 1 1 d . . . . .
H44B H -0.051(3) 0.323(2) 0.2672(19) 0.083(12) Uiso 1 1 d . . . . .
C45 C 0.0756(3) 0.24713(15) 0.24759(19) 0.0495(7) Uani 1 1 d . . . . .
H45B H 0.063(3) 0.2654(19) 0.1958(19) 0.073(11) Uiso 1 1 d . . . . .
H45A H 0.145(2) 0.2671(15) 0.2703(14) 0.040(7) 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 C1 1.9495(18) . ?
Rh1 O2 2.0785(14) . ?
Rh1 C39 2.0905(19) . ?
Rh1 C38 2.0996(19) . ?
Rh1 N3 2.2809(16) . ?
N1 C1 1.381(2) . ?
N1 C3 1.396(2) . ?
N1 C4 1.463(2) . ?
N2 C1 1.388(2) . ?
N2 C2 1.396(2) . ?
N2 C16 1.459(2) . ?
N3 C28 1.333(2) . ?
N3 C36 1.390(2) . ?
O2 C35 1.305(2) . ?
C2 C3 1.340(3) . ?
C4 C5 1.397(3) . ?
C4 C9 1.407(3) . ?
C5 C6 1.395(3) . ?
C5 C13 1.510(3) . ?
C6 C7 1.378(3) . ?
C7 C8 1.380(3) . ?
C8 C9 1.394(3) . ?
C9 C10 1.520(3) . ?
C10 C11 1.522(3) . ?
C10 C12 1.523(3) . ?
C13 C14 1.523(4) . ?
C13 C15 1.531(3) . ?
C16 C17 1.400(3) . ?
C16 C21 1.409(3) . ?
C17 C18 1.391(3) . ?
C17 C25 1.509(3) . ?
C18 C19 1.380(3) . ?
C19 C20 1.377(3) . ?
C20 C21 1.391(3) . ?
C21 C22 1.521(3) . ?
C22 C24 1.523(3) . ?
C22 C23 1.526(3) . ?
C25 C26 1.524(3) . ?
C25 C27 1.524(3) . ?
C28 C29 1.420(3) . ?
C28 C37 1.495(3) . ?
C29 C30 1.350(3) . ?
C30 C31 1.406(3) . ?
C31 C32 1.412(3) . ?
C31 C36 1.419(3) . ?
C32 C33 1.362(3) . ?
C33 C34 1.394(3) . ?
C34 C35 1.394(3) . ?
C35 C36 1.433(3) . ?
C38 C39 1.396(3) . ?
C38 C45 1.504(3) . ?
C39 C40 1.490(3) . ?
C40 C41 1.525(4) . ?
C41 C42B 1.467(10) . ?
C41 C42A 1.475(5) . ?
C42A C43A 1.478(6) . ?
C43A C44 1.504(5) . ?
C42B C43B 1.467(11) . ?
C43B C44 1.459(9) . ?
C44 C45 1.547(4) . ?

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 O2 176.75(7) . . ?
C1 Rh1 C39 89.90(8) . . ?
O2 Rh1 C39 92.75(7) . . ?
C1 Rh1 C38 90.28(8) . . ?
O2 Rh1 C38 90.61(7) . . ?
C39 Rh1 C38 38.92(8) . . ?
C1 Rh1 N3 101.03(7) . . ?
O2 Rh1 N3 77.58(6) . . ?
C39 Rh1 N3 149.18(7) . . ?
C38 Rh1 N3 165.01(7) . . ?
C1 N1 C3 111.32(16) . . ?
C1 N1 C4 126.18(15) . . ?
C3 N1 C4 120.79(15) . . ?
C1 N2 C2 110.72(15) . . ?
C1 N2 C16 127.75(15) . . ?
C2 N2 C16 119.86(15) . . ?
C28 N3 C36 117.40(16) . . ?
C28 N3 Rh1 134.48(13) . . ?
C36 N3 Rh1 108.08(12) . . ?
C35 O2 Rh1 116.02(12) . . ?
N1 C1 N2 103.17(15) . . ?
N1 C1 Rh1 129.61(13) . . ?
N2 C1 Rh1 126.24(13) . . ?
C3 C2 N2 107.56(17) . . ?
C2 C3 N1 107.01(17) . . ?
C5 C4 C9 121.76(17) . . ?
C5 C4 N1 120.96(16) . . ?
C9 C4 N1 117.25(16) . . ?
C6 C5 C4 117.80(18) . . ?
C6 C5 C13 119.32(18) . . ?
C4 C5 C13 122.87(18) . . ?
C7 C6 C5 121.5(2) . . ?
C6 C7 C8 119.78(19) . . ?
C7 C8 C9 121.30(19) . . ?
C8 C9 C4 117.82(18) . . ?
C8 C9 C10 119.37(17) . . ?
C4 C9 C10 122.80(17) . . ?
C9 C10 C11 111.45(18) . . ?
C9 C10 C12 112.74(19) . . ?
C11 C10 C12 109.72(18) . . ?
C5 C13 C14 111.4(2) . . ?
C5 C13 C15 110.96(19) . . ?
C14 C13 C15 110.9(2) . . ?
C17 C16 C21 120.72(18) . . ?
C17 C16 N2 122.21(17) . . ?
C21 C16 N2 116.93(17) . . ?
C18 C17 C16 118.31(18) . . ?
C18 C17 C25 118.28(18) . . ?
C16 C17 C25 123.40(18) . . ?
C19 C18 C17 121.6(2) . . ?
C20 C19 C18 119.3(2) . . ?
C19 C20 C21 121.5(2) . . ?
C20 C21 C16 118.33(19) . . ?
C20 C21 C22 117.73(19) . . ?
C16 C21 C22 123.94(18) . . ?
C21 C22 C24 111.4(2) . . ?
C21 C22 C23 111.1(2) . . ?
C24 C22 C23 110.8(2) . . ?
C17 C25 C26 110.96(19) . . ?
C17 C25 C27 111.88(18) . . ?
C26 C25 C27 111.1(2) . . ?
N3 C28 C29 122.04(19) . . ?
N3 C28 C37 122.48(17) . . ?
C29 C28 C37 115.47(18) . . ?
C30 C29 C28 120.6(2) . . ?
C29 C30 C31 119.90(19) . . ?
C30 C31 C32 122.73(19) . . ?
C30 C31 C36 117.10(19) . . ?
C32 C31 C36 120.2(2) . . ?
C33 C32 C31 119.14(19) . . ?
C32 C33 C34 121.5(2) . . ?
C33 C34 C35 122.0(2) . . ?
O2 C35 C34 122.10(18) . . ?
O2 C35 C36 120.67(17) . . ?
C34 C35 C36 117.21(17) . . ?
N3 C36 C31 122.84(18) . . ?
N3 C36 C35 117.18(16) . . ?
C31 C36 C35 119.96(18) . . ?
C39 C38 C45 120.3(2) . . ?
C39 C38 Rh1 70.19(11) . . ?
C45 C38 Rh1 117.95(15) . . ?
C38 C39 C40 125.4(2) . . ?
C38 C39 Rh1 70.90(11) . . ?
C40 C39 Rh1 114.60(16) . . ?
C39 C40 C41 114.1(2) . . ?
C42B C41 C40 124.9(10) . . ?
C42A C41 C40 115.3(3) . . ?
C41 C42A C43A 121.8(4) . . ?
C42A C43A C44 117.3(4) . . ?
C41 C42B C43B 122.1(15) . . ?
C44 C43B C42B 149.7(15) . . ?
C43B C44 C45 110.5(7) . . ?
C43A C44 C45 116.5(2) . . ?
C38 C45 C44 111.2(2) . . ?

_refine_diff_density_max         0.761
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.070


# start Validation Reply Form
_vrf_PLAT410_compnd_7            
;
PROBLEM: Short Intra H...H Contact  H44B   ..  H43C    ..       1.49 Ang.  
RESPONSE: These atoms are bonded to statically disordered carbon atoms
;
####################################################################### 
# 
# 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 1485403'
_audit_update_record             
;
2016-06-14 deposited with the CCDC.
2016-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H48 N3 O Rh, 4(C6 H6)'
_chemical_formula_sum            'C63 H72 N3 O Rh'
_chemical_formula_weight         990.14

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.4003(6)
_cell_length_b                   29.8414(15)
_cell_length_c                   16.2873(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.5120(10)
_cell_angle_gamma                90
_cell_volume                     5339.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9999
_cell_measurement_theta_min      2.302
_cell_measurement_theta_max      28.251

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    0.363
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_T_max  0.9410
_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 system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            111158
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.466
_diffrn_reflns_theta_max         28.665
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13095
_reflns_number_gt                11604
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 The structure was solved by Patterson method and anisotropic refinement
 for all non-disordered non hydrogen atoms was applied. Most of the hydrogen
 atoms were included in observed positions and freely refined. Only hydrogen 
 positions for terminal methyl group C38 and the displacement parameter for 
 H306 were refined with a riding model.
 
 Final residual electron density peaks were observed around the metal atom
 and have no chemical sense
;

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'


_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)+(0.0374P)²+3.5783P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13095
_refine_ls_number_parameters     892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.005
_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 0.15915(2) 0.09752(2) 0.43462(2) 0.01544(4) Uani 1 1 d . . . . .
N1 N 0.23103(12) 0.11407(4) 0.27402(8) 0.0179(3) Uani 1 1 d . . . . .
N2 N 0.26068(12) 0.17393(4) 0.34975(8) 0.0189(3) Uani 1 1 d . . . . .
N3 N 0.05936(12) 0.06341(4) 0.51338(8) 0.0202(3) Uani 1 1 d . . . . .
O1 O -0.01605(10) 0.10637(4) 0.36205(8) 0.0238(2) Uani 1 1 d . . . . .
C1 C 0.22040(13) 0.13077(5) 0.35037(9) 0.0167(3) Uani 1 1 d . . . . .
C2 C 0.29529(16) 0.18327(6) 0.27582(10) 0.0239(3) Uani 1 1 d . . . . .
H2 H 0.3243(18) 0.2120(7) 0.2669(13) 0.026(5) Uiso 1 1 d . . . . .
C3 C 0.27743(15) 0.14588(6) 0.22896(10) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.2866(18) 0.1396(7) 0.1769(13) 0.027(5) Uiso 1 1 d . . . . .
C4 C 0.19039(14) 0.07031(5) 0.23968(9) 0.0183(3) Uani 1 1 d . . . . .
C5 C 0.27368(14) 0.03483(5) 0.25315(10) 0.0196(3) Uani 1 1 d . . . . .
C6 C 0.23219(16) -0.00663(6) 0.21705(11) 0.0232(3) Uani 1 1 d . . . . .
H6 H 0.2824(18) -0.0311(7) 0.2246(12) 0.023(5) Uiso 1 1 d . . . . .
C7 C 0.11260(16) -0.01224(6) 0.16976(11) 0.0256(3) Uani 1 1 d . . . . .
H7 H 0.0871(18) -0.0398(7) 0.1467(13) 0.026(5) Uiso 1 1 d . . . . .
C8 C 0.03278(16) 0.02369(6) 0.15538(11) 0.0250(3) Uani 1 1 d . . . . .
H8 H -0.047(2) 0.0192(7) 0.1216(14) 0.033(6) Uiso 1 1 d . . . . .
C9 C 0.06999(14) 0.06604(6) 0.18884(10) 0.0212(3) Uani 1 1 d . . . . .
C10 C -0.01363(16) 0.10625(6) 0.16437(12) 0.0271(4) Uani 1 1 d . . . . .
H10 H 0.0119(18) 0.1293(7) 0.2063(12) 0.023(5) Uiso 1 1 d . . . . .
C11 C -0.14578(17) 0.09569(8) 0.16170(14) 0.0344(4) Uani 1 1 d . . . . .
H11A H -0.182(2) 0.0766(8) 0.1160(16) 0.041(6) Uiso 1 1 d . . . . .
H11B H -0.193(2) 0.1229(8) 0.1541(14) 0.037(6) Uiso 1 1 d . . . . .
H11C H -0.154(2) 0.0825(8) 0.2139(15) 0.035(6) Uiso 1 1 d . . . . .
C12 C -0.0061(2) 0.12394(7) 0.07739(14) 0.0356(4) Uani 1 1 d . . . . .
H12A H 0.074(2) 0.1330(8) 0.0791(15) 0.045(7) Uiso 1 1 d . . . . .
H12B H -0.058(2) 0.1496(8) 0.0590(15) 0.045(6) Uiso 1 1 d . . . . .
H12C H -0.032(2) 0.1014(8) 0.0339(16) 0.043(7) Uiso 1 1 d . . . . .
C13 C 0.40646(14) 0.04074(6) 0.30126(10) 0.0220(3) Uani 1 1 d . . . . .
H13 H 0.4164(16) 0.0697(6) 0.3275(11) 0.015(4) Uiso 1 1 d . . . . .
C14 C 0.44873(18) 0.00556(7) 0.37109(13) 0.0320(4) Uani 1 1 d . . . . .
H14A H 0.396(2) 0.0052(8) 0.4079(15) 0.037(6) Uiso 1 1 d . . . . .
H14B H 0.530(2) 0.0130(8) 0.4068(14) 0.039(6) Uiso 1 1 d . . . . .
H14C H 0.4506(19) -0.0235(8) 0.3483(13) 0.030(5) Uiso 1 1 d . . . . .
C15 C 0.48591(17) 0.03938(8) 0.23892(13) 0.0319(4) Uani 1 1 d . . . . .
H15A H 0.481(2) 0.0100(8) 0.2120(14) 0.038(6) Uiso 1 1 d . . . . .
H15B H 0.569(2) 0.0451(8) 0.2680(16) 0.047(7) Uiso 1 1 d . . . . .
H15C H 0.461(2) 0.0607(9) 0.1958(17) 0.048(7) Uiso 1 1 d . . . . .
C17 C 0.26243(14) 0.20781(5) 0.41362(10) 0.0194(3) Uani 1 1 d . . . . .
C18 C 0.15162(15) 0.22737(5) 0.41678(10) 0.0217(3) Uani 1 1 d . . . . .
C19 C 0.15635(17) 0.25985(6) 0.47933(12) 0.0286(4) Uani 1 1 d . . . . .
H19 H 0.084(2) 0.2733(7) 0.4830(14) 0.035(6) Uiso 1 1 d . . . . .
C20 C 0.26606(18) 0.27270(6) 0.53434(12) 0.0322(4) Uani 1 1 d . . . . .
H20 H 0.266(2) 0.2943(7) 0.5763(14) 0.034(6) Uiso 1 1 d . . . . .
C21 C 0.37376(17) 0.25390(6) 0.52796(12) 0.0280(4) Uani 1 1 d . . . . .
H21 H 0.447(2) 0.2628(7) 0.5658(14) 0.033(6) Uiso 1 1 d . . . . .
C22 C 0.37487(15) 0.22088(6) 0.46747(10) 0.0224(3) Uani 1 1 d . . . . .
C23 C 0.49543(16) 0.20089(7) 0.46175(12) 0.0296(4) Uani 1 1 d . . . . .
H23 H 0.480(2) 0.1743(7) 0.4295(14) 0.032(5) Uiso 1 1 d . . . . .
C24 C 0.5615(2) 0.23301(10) 0.41637(15) 0.0455(6) Uani 1 1 d . . . . .
H24A H 0.515(2) 0.2409(8) 0.3605(17) 0.045(7) Uiso 1 1 d . . . . .
H24B H 0.635(3) 0.2203(10) 0.4135(18) 0.062(8) Uiso 1 1 d . . . . .
H24C H 0.580(2) 0.2609(9) 0.4510(17) 0.054(7) Uiso 1 1 d . . . . .
C25 C 0.57911(19) 0.18874(9) 0.54887(15) 0.0402(5) Uani 1 1 d . . . . .
H25A H 0.606(2) 0.2147(8) 0.5840(15) 0.039(6) Uiso 1 1 d . . . . .
H25B H 0.649(3) 0.1744(9) 0.5407(17) 0.055(7) Uiso 1 1 d . . . . .
H25C H 0.538(3) 0.1708(9) 0.5798(17) 0.057(8) Uiso 1 1 d . . . . .
C26 C 0.03234(16) 0.21566(6) 0.35236(11) 0.0268(4) Uani 1 1 d . . . . .
H26 H 0.0360(18) 0.1845(7) 0.3377(12) 0.026(5) Uiso 1 1 d . . . . .
C27 C 0.0168(2) 0.24425(12) 0.27255(16) 0.0524(7) Uani 1 1 d . . . . .
H27A H 0.014(3) 0.2761(11) 0.2862(19) 0.071(10) Uiso 1 1 d . . . . .
H27B H -0.054(3) 0.2367(10) 0.2315(19) 0.065(8) Uiso 1 1 d . . . . .
H27C H 0.083(3) 0.2409(9) 0.2485(17) 0.057(8) Uiso 1 1 d . . . . .
C28 C -0.07846(18) 0.22085(8) 0.38705(14) 0.0353(4) Uani 1 1 d . . . . .
H28A H -0.072(2) 0.2038(8) 0.4403(16) 0.043(6) Uiso 1 1 d . . . . .
H28B H -0.150(2) 0.2114(8) 0.3441(15) 0.038(6) Uiso 1 1 d . . . . .
H28C H -0.092(2) 0.2509(9) 0.3989(15) 0.043(6) Uiso 1 1 d . . . . .
C29 C 0.09237(17) 0.03827(6) 0.58373(11) 0.0261(4) Uani 1 1 d . . . . .
C30 C 0.0075(2) 0.02582(7) 0.62964(12) 0.0349(4) Uani 1 1 d . . . . .
H30 H 0.035(2) 0.0067(8) 0.6785(15) 0.040(6) Uiso 1 1 d . . . . .
C31 C -0.1093(2) 0.03922(7) 0.60393(13) 0.0381(5) Uani 1 1 d . . . . .
H31 H -0.162(2) 0.0323(8) 0.6350(15) 0.041(6) Uiso 1 1 d . . . . .
C32 C -0.15012(17) 0.06460(6) 0.52822(12) 0.0300(4) Uani 1 1 d . . . . .
C33 C -0.06222(15) 0.07511(6) 0.48388(11) 0.0227(3) Uani 1 1 d . . . . .
C34 C -0.09765(15) 0.09801(5) 0.40364(11) 0.0230(3) Uani 1 1 d . . . . .
C35 C -0.21927(16) 0.11066(6) 0.37314(13) 0.0296(4) Uani 1 1 d . . . . .
H35 H -0.2437(19) 0.1254(7) 0.3200(14) 0.028(5) Uiso 1 1 d . . . . .
C36 C -0.30401(17) 0.10150(7) 0.41958(15) 0.0363(5) Uani 1 1 d . . . . .
H36 H -0.380(2) 0.1114(8) 0.3967(16) 0.044(7) Uiso 1 1 d . . . . .
C37 C -0.27190(18) 0.07910(8) 0.49521(14) 0.0378(5) Uani 1 1 d . . . . .
H37 H -0.326(2) 0.0730(8) 0.5258(15) 0.045(7) Uiso 1 1 d . . . . .
C38 C 0.21961(18) 0.02117(6) 0.61415(12) 0.0327(4) Uani 1 1 d . . . . .
H38A H 0.2509 0.0144 0.5651 0.049(7) Uiso 1 1 calc R . . . .
H38B H 0.2205 -0.0061 0.6478 0.049(7) Uiso 1 1 calc R . . . .
H38C H 0.2710 0.0440 0.6496 0.049(7) Uiso 1 1 calc R . . . .
C39 C 0.29969(15) 0.11636(6) 0.53896(11) 0.0250(3) Uani 1 1 d . . . . .
H39A H 0.3177(19) 0.1482(7) 0.5369(13) 0.030(5) Uiso 1 1 d . . . . .
H39B H 0.2765(18) 0.1079(7) 0.5931(13) 0.024(5) Uiso 1 1 d . . . . .
C40 C 0.34585(17) 0.08398(7) 0.49448(11) 0.0298(4) Uani 1 1 d . . . . .
H40A H 0.358(2) 0.0547(9) 0.5125(15) 0.043(6) Uiso 1 1 d . . . . .
H40B H 0.401(2) 0.0934(7) 0.4635(15) 0.035(6) Uiso 1 1 d . . . . .
H106 H 0.315(2) 0.0165(8) 0.8100(16) 0.047(7) Uiso 1 1 d . . . . .
C101 C 0.21143(19) 0.05823(8) 0.85803(13) 0.0377(4) Uani 1 1 d . . . . .
H101 H 0.182(2) 0.0747(8) 0.8075(15) 0.039(6) Uiso 1 1 d . . . . .
C102 C 0.17691(18) 0.06879(7) 0.93091(13) 0.0345(4) Uani 1 1 d . . . . .
H102 H 0.126(2) 0.0928(8) 0.9297(15) 0.041(7) Uiso 1 1 d . . . . .
C103 C 0.2233(2) 0.04498(7) 1.00500(13) 0.0381(5) Uani 1 1 d . . . . .
H103 H 0.202(2) 0.0515(8) 1.0547(15) 0.039(6) Uiso 1 1 d . . . . .
C104 C 0.3052(2) 0.01051(8) 1.00647(14) 0.0387(5) Uani 1 1 d . . . . .
H104 H 0.334(2) -0.0046(9) 1.0517(16) 0.045(7) Uiso 1 1 d . . . . .
C105 C 0.34052(19) 0.00006(8) 0.93432(14) 0.0392(5) Uani 1 1 d . . . . .
H105 H 0.395(2) -0.0237(8) 0.9348(15) 0.045(7) Uiso 1 1 d . . . . .
C106 C 0.2930(2) 0.02368(9) 0.86003(14) 0.0422(5) Uani 1 1 d . . . . .
C201 C 0.4939(2) 0.10237(10) 0.79285(19) 0.0565(7) Uani 1 1 d . . . . .
H201 H 0.412(3) 0.0921(10) 0.774(2) 0.074(10) Uiso 1 1 d . . . . .
C202 C 0.5536(3) 0.11808(10) 0.73612(18) 0.0623(8) Uani 1 1 d . . . . .
H202 H 0.516(3) 0.1155(11) 0.676(2) 0.072(9) Uiso 1 1 d . . . . .
C203 C 0.6677(3) 0.13611(14) 0.7672(2) 0.0833(12) Uani 1 1 d . . . . .
H203 H 0.707(3) 0.1487(12) 0.730(2) 0.094(12) Uiso 1 1 d . . . . .
C204 C 0.5518(3) 0.10042(12) 0.87820(19) 0.0665(8) Uani 1 1 d . . . . .
H204 H 0.508(3) 0.0887(12) 0.918(2) 0.097(12) Uiso 1 1 d . . . . .
C205 C 0.7245(3) 0.13496(12) 0.8533(2) 0.0658(8) Uani 1 1 d . . . . .
H205 H 0.795(3) 0.1454(12) 0.871(2) 0.090(11) Uiso 1 1 d . . . . .
C206 C 0.6662(3) 0.11836(13) 0.90715(19) 0.0695(9) Uani 1 1 d . . . . .
H206 H 0.704(3) 0.1198(12) 0.963(2) 0.090(11) Uiso 1 1 d . . . . .
C301 C -0.0102(3) 0.15709(10) 0.6462(3) 0.0689(9) Uani 1 1 d . . . . .
H301 H -0.071(3) 0.1518(11) 0.605(2) 0.071(10) Uiso 1 1 d . . . . .
C302 C 0.0937(3) 0.16896(8) 0.62637(16) 0.0500(6) Uani 1 1 d . . . . .
H302 H 0.104(2) 0.1689(9) 0.5733(18) 0.057(8) Uiso 1 1 d . . . . .
C303 C 0.1931(3) 0.18089(10) 0.6912(2) 0.0616(7) Uani 1 1 d . . . . .
H303 H 0.257(4) 0.1899(13) 0.675(3) 0.107(14) Uiso 1 1 d . . . . .
C304 C 0.1881(5) 0.18136(11) 0.7735(2) 0.0830(12) Uani 1 1 d . . . . .
H304 H 0.254(4) 0.1880(14) 0.819(3) 0.119(15) Uiso 1 1 d . . . . .
C305 C 0.0872(6) 0.16995(12) 0.7928(3) 0.0947(15) Uani 1 1 d . . . . .
H305 H 0.078(4) 0.1702(15) 0.857(3) 0.136(16) Uiso 1 1 d . . . . .
C306 C -0.0115(5) 0.15723(12) 0.7314(4) 0.0986(16) Uani 1 1 d . . . . .
H306 H -0.067(4) 0.1515(16) 0.738(3) 0.118 Uiso 1 1 d . U . . .
C401 C 0.3840(2) 0.21918(10) 0.08509(18) 0.0545(7) Uani 1 1 d . . . . .
H401 H 0.340(3) 0.2419(13) 0.078(2) 0.089(12) Uiso 1 1 d . . . . .
C402 C 0.4885(2) 0.21917(8) 0.15032(15) 0.0436(5) Uani 1 1 d . . . . .
H402 H 0.509(2) 0.2439(9) 0.1836(17) 0.051(7) Uiso 1 1 d . . . . .
C403 C 0.3518(3) 0.18299(14) 0.03448(16) 0.0677(10) Uani 1 1 d . . . . .
H403 H 0.278(3) 0.1818(11) -0.011(2) 0.087(11) Uiso 1 1 d . . . . .
C404 C 0.4238(3) 0.14593(13) 0.0477(2) 0.0756(11) Uani 1 1 d . . . . .
H404 H 0.403(3) 0.1235(12) 0.015(2) 0.088(11) Uiso 1 1 d . . . . .
C405 C 0.5287(3) 0.14521(9) 0.1124(3) 0.0657(9) Uani 1 1 d . . . . .
H405 H 0.572(3) 0.1231(12) 0.123(2) 0.076(10) Uiso 1 1 d . . . . .
C406 C 0.5615(2) 0.18185(9) 0.16371(17) 0.0478(6) Uani 1 1 d . . . . .
H406 H 0.626(3) 0.1812(10) 0.2069(19) 0.066(9) 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 C1 1.9666(15) . ?
Rh1 O1 2.0478(11) . ?
Rh1 C39 2.0772(17) . ?
Rh1 C40 2.1293(18) . ?
Rh1 N3 2.1809(13) . ?
N1 C1 1.3747(19) . ?
N1 C3 1.388(2) . ?
N1 C4 1.447(2) . ?
N2 C1 1.368(2) . ?
N2 C2 1.392(2) . ?
N2 C17 1.447(2) . ?
N3 C29 1.337(2) . ?
N3 C33 1.385(2) . ?
O1 C34 1.313(2) . ?
C2 C3 1.336(2) . ?
C2 H2 0.94(2) . ?
C3 H3 0.90(2) . ?
C4 C5 1.400(2) . ?
C4 C9 1.406(2) . ?
C5 C6 1.397(2) . ?
C5 C13 1.517(2) . ?
C6 C7 1.385(2) . ?
C6 H6 0.92(2) . ?
C7 C8 1.385(2) . ?
C7 H7 0.92(2) . ?
C8 C9 1.397(2) . ?
C8 H8 0.94(2) . ?
C9 C10 1.518(2) . ?
C10 C11 1.528(3) . ?
C10 C12 1.535(3) . ?
C10 H10 0.96(2) . ?
C11 H11A 0.94(2) . ?
C11 H11B 0.96(2) . ?
C11 H11C 0.96(2) . ?
C12 H12A 0.95(3) . ?
C12 H12B 0.97(3) . ?
C12 H12C 0.96(3) . ?
C13 C14 1.528(2) . ?
C13 C15 1.531(2) . ?
C13 H13 0.957(19) . ?
C14 H14A 0.96(2) . ?
C14 H14B 0.98(2) . ?
C14 H14C 0.94(2) . ?
C15 H15A 0.98(2) . ?
C15 H15B 0.96(3) . ?
C15 H15C 0.93(3) . ?
C17 C22 1.401(2) . ?
C17 C18 1.405(2) . ?
C18 C19 1.397(2) . ?
C18 C26 1.519(2) . ?
C19 C20 1.384(3) . ?
C19 H19 0.93(2) . ?
C20 C21 1.379(3) . ?
C20 H20 0.94(2) . ?
C21 C22 1.396(2) . ?
C21 H21 0.94(2) . ?
C22 C23 1.524(2) . ?
C23 C24 1.527(3) . ?
C23 C25 1.527(3) . ?
C23 H23 0.94(2) . ?
C24 H24A 0.95(3) . ?
C24 H24B 0.93(3) . ?
C24 H24C 1.00(3) . ?
C25 H25A 0.96(2) . ?
C25 H25B 0.94(3) . ?
C25 H25C 0.94(3) . ?
C26 C28 1.523(3) . ?
C26 C27 1.525(3) . ?
C26 H26 0.96(2) . ?
C27 H27A 0.98(3) . ?
C27 H27B 0.93(3) . ?
C27 H27C 0.94(3) . ?
C28 H28A 0.99(2) . ?
C28 H28B 0.97(2) . ?
C28 H28C 0.94(3) . ?
C29 C30 1.421(3) . ?
C29 C38 1.492(3) . ?
C30 C31 1.345(3) . ?
C30 H30 0.96(2) . ?
C31 C32 1.416(3) . ?
C31 H31 0.91(2) . ?
C32 C37 1.416(3) . ?
C32 C33 1.418(2) . ?
C33 C34 1.434(2) . ?
C34 C35 1.394(2) . ?
C35 C36 1.404(3) . ?
C35 H35 0.95(2) . ?
C36 C37 1.363(3) . ?
C36 H36 0.89(3) . ?
C37 H37 0.91(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.392(3) . ?
C39 H39A 0.98(2) . ?
C39 H39B 1.02(2) . ?
C40 H40A 0.92(3) . ?
C40 H40B 0.95(2) . ?
C101 C106 1.383(3) . ?
C101 C102 1.383(3) . ?
C101 H101 0.94(2) . ?
C102 C103 1.378(3) . ?
C102 H102 0.92(2) . ?
C103 C104 1.385(3) . ?
C103 H103 0.93(2) . ?
C104 C105 1.376(3) . ?
C104 H104 0.85(3) . ?
C105 C106 1.380(3) . ?
C105 H105 0.94(3) . ?
C106 H106 0.94(2) . ?
C201 C202 1.369(4) . ?
C201 C204 1.372(4) . ?
C201 H201 0.95(3) . ?
C202 C203 1.373(4) . ?
C202 H202 0.96(3) . ?
C203 C205 1.378(4) . ?
C203 H203 0.93(4) . ?
C204 C206 1.371(4) . ?
C204 H204 0.98(4) . ?
C205 C206 1.330(4) . ?
C205 H205 0.83(4) . ?
C206 H206 0.89(4) . ?
C301 C302 1.356(4) . ?
C301 C306 1.391(6) . ?
C301 H301 0.84(3) . ?
C302 C303 1.374(4) . ?
C302 H302 0.90(3) . ?
C303 C304 1.357(5) . ?
C303 H303 0.88(4) . ?
C304 C305 1.316(6) . ?
C304 H304 0.93(4) . ?
C305 C306 1.345(7) . ?
C305 H305 1.08(5) . ?
C306 H306 0.69(4) . ?
C401 C403 1.349(5) . ?
C401 C402 1.368(4) . ?
C401 H401 0.83(4) . ?
C402 C406 1.372(4) . ?
C402 H402 0.91(3) . ?
C403 C404 1.359(5) . ?
C403 H403 0.95(3) . ?
C404 C405 1.367(5) . ?
C404 H404 0.85(4) . ?
C405 C406 1.367(4) . ?
C405 H405 0.81(3) . ?
C406 H406 0.87(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
C1 Rh1 O1 90.33(5) . . ?
C1 Rh1 C39 95.41(6) . . ?
O1 Rh1 C39 149.00(6) . . ?
C1 Rh1 C40 85.25(7) . . ?
O1 Rh1 C40 171.88(6) . . ?
C39 Rh1 C40 38.64(8) . . ?
C1 Rh1 N3 169.83(6) . . ?
O1 Rh1 N3 79.51(5) . . ?
C39 Rh1 N3 93.13(6) . . ?
C40 Rh1 N3 104.89(6) . . ?
C1 N1 C3 111.63(13) . . ?
C1 N1 C4 125.46(13) . . ?
C3 N1 C4 122.72(13) . . ?
C1 N2 C2 111.60(13) . . ?
C1 N2 C17 126.34(13) . . ?
C2 N2 C17 121.97(13) . . ?
C29 N3 C33 117.72(14) . . ?
C29 N3 Rh1 133.99(12) . . ?
C33 N3 Rh1 108.02(10) . . ?
C34 O1 Rh1 113.20(10) . . ?
N2 C1 N1 102.92(12) . . ?
N2 C1 Rh1 131.49(11) . . ?
N1 C1 Rh1 125.59(11) . . ?
C3 C2 N2 106.97(14) . . ?
C3 C2 H2 132.6(12) . . ?
N2 C2 H2 120.4(12) . . ?
C2 C3 N1 106.88(14) . . ?
C2 C3 H3 132.3(13) . . ?
N1 C3 H3 120.8(13) . . ?
C5 C4 C9 122.56(15) . . ?
C5 C4 N1 119.23(14) . . ?
C9 C4 N1 118.06(14) . . ?
C6 C5 C4 117.70(14) . . ?
C6 C5 C13 119.93(14) . . ?
C4 C5 C13 122.31(14) . . ?
C7 C6 C5 120.87(16) . . ?
C7 C6 H6 117.7(12) . . ?
C5 C6 H6 121.4(12) . . ?
C8 C7 C6 120.34(16) . . ?
C8 C7 H7 120.1(13) . . ?
C6 C7 H7 119.5(13) . . ?
C7 C8 C9 121.14(16) . . ?
C7 C8 H8 118.6(13) . . ?
C9 C8 H8 120.2(13) . . ?
C8 C9 C4 117.29(15) . . ?
C8 C9 C10 120.60(15) . . ?
C4 C9 C10 121.90(15) . . ?
C9 C10 C11 112.92(16) . . ?
C9 C10 C12 109.15(15) . . ?
C11 C10 C12 110.02(16) . . ?
C9 C10 H10 109.3(12) . . ?
C11 C10 H10 106.1(12) . . ?
C12 C10 H10 109.2(12) . . ?
C10 C11 H11A 111.4(14) . . ?
C10 C11 H11B 110.1(14) . . ?
H11A C11 H11B 107(2) . . ?
C10 C11 H11C 112.6(13) . . ?
H11A C11 H11C 109(2) . . ?
H11B C11 H11C 106.0(19) . . ?
C10 C12 H12A 111.3(15) . . ?
C10 C12 H12B 112.2(14) . . ?
H12A C12 H12B 107(2) . . ?
C10 C12 H12C 110.9(15) . . ?
H12A C12 H12C 109(2) . . ?
H12B C12 H12C 106(2) . . ?
C5 C13 C14 112.15(14) . . ?
C5 C13 C15 109.87(14) . . ?
C14 C13 C15 110.53(15) . . ?
C5 C13 H13 108.5(11) . . ?
C14 C13 H13 108.2(11) . . ?
C15 C13 H13 107.4(11) . . ?
C13 C14 H14A 110.4(14) . . ?
C13 C14 H14B 110.3(13) . . ?
H14A C14 H14B 106.5(19) . . ?
C13 C14 H14C 111.9(13) . . ?
H14A C14 H14C 108.7(19) . . ?
H14B C14 H14C 108.9(18) . . ?
C13 C15 H15A 110.3(13) . . ?
C13 C15 H15B 110.6(15) . . ?
H15A C15 H15B 108(2) . . ?
C13 C15 H15C 111.7(16) . . ?
H15A C15 H15C 108(2) . . ?
H15B C15 H15C 108(2) . . ?
C22 C17 C18 122.85(15) . . ?
C22 C17 N2 118.62(14) . . ?
C18 C17 N2 118.49(14) . . ?
C19 C18 C17 117.09(15) . . ?
C19 C18 C26 121.07(15) . . ?
C17 C18 C26 121.77(15) . . ?
C20 C19 C18 121.09(17) . . ?
C20 C19 H19 120.0(14) . . ?
C18 C19 H19 118.9(14) . . ?
C21 C20 C19 120.50(17) . . ?
C21 C20 H20 120.7(14) . . ?
C19 C20 H20 118.8(14) . . ?
C20 C21 C22 121.10(17) . . ?
C20 C21 H21 119.6(13) . . ?
C22 C21 H21 119.3(13) . . ?
C21 C22 C17 117.32(16) . . ?
C21 C22 C23 119.87(15) . . ?
C17 C22 C23 122.81(15) . . ?
C22 C23 C24 110.72(18) . . ?
C22 C23 C25 112.68(16) . . ?
C24 C23 C25 109.42(17) . . ?
C22 C23 H23 109.0(13) . . ?
C24 C23 H23 107.5(13) . . ?
C25 C23 H23 107.2(13) . . ?
C23 C24 H24A 113.3(15) . . ?
C23 C24 H24B 109.6(18) . . ?
H24A C24 H24B 109(2) . . ?
C23 C24 H24C 108.0(15) . . ?
H24A C24 H24C 108(2) . . ?
H24B C24 H24C 108(2) . . ?
C23 C25 H25A 112.4(14) . . ?
C23 C25 H25B 108.5(16) . . ?
H25A C25 H25B 108(2) . . ?
C23 C25 H25C 110.8(17) . . ?
H25A C25 H25C 105(2) . . ?
H25B C25 H25C 112(2) . . ?
C18 C26 C28 113.47(15) . . ?
C18 C26 C27 109.78(17) . . ?
C28 C26 C27 109.90(18) . . ?
C18 C26 H26 107.7(12) . . ?
C28 C26 H26 106.5(12) . . ?
C27 C26 H26 109.4(12) . . ?
C26 C27 H27A 110.7(18) . . ?
C26 C27 H27B 110.9(18) . . ?
H27A C27 H27B 109(3) . . ?
C26 C27 H27C 111.8(17) . . ?
H27A C27 H27C 106(2) . . ?
H27B C27 H27C 108(2) . . ?
C26 C28 H28A 113.2(14) . . ?
C26 C28 H28B 109.1(14) . . ?
H28A C28 H28B 109.7(19) . . ?
C26 C28 H28C 111.9(15) . . ?
H28A C28 H28C 107(2) . . ?
H28B C28 H28C 106(2) . . ?
N3 C29 C30 121.49(17) . . ?
N3 C29 C38 120.17(16) . . ?
C30 C29 C38 118.30(17) . . ?
C31 C30 C29 121.00(18) . . ?
C31 C30 H30 120.9(14) . . ?
C29 C30 H30 118.1(14) . . ?
C30 C31 C32 119.84(17) . . ?
C30 C31 H31 120.4(15) . . ?
C32 C31 H31 119.8(15) . . ?
C31 C32 C37 123.70(17) . . ?
C31 C32 C33 116.71(18) . . ?
C37 C32 C33 119.59(18) . . ?
N3 C33 C32 123.07(16) . . ?
N3 C33 C34 116.63(14) . . ?
C32 C33 C34 120.29(16) . . ?
O1 C34 C35 122.63(16) . . ?
O1 C34 C33 119.68(15) . . ?
C35 C34 C33 117.69(16) . . ?
C34 C35 C36 121.16(19) . . ?
C34 C35 H35 118.3(13) . . ?
C36 C35 H35 120.5(13) . . ?
C37 C36 C35 121.70(19) . . ?
C37 C36 H36 122.4(16) . . ?
C35 C36 H36 115.9(16) . . ?
C36 C37 C32 119.48(18) . . ?
C36 C37 H37 122.6(16) . . ?
C32 C37 H37 118.0(16) . . ?
C29 C38 H38A 109.5 . . ?
C29 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C29 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Rh1 72.71(10) . . ?
C40 C39 H39A 123.1(12) . . ?
Rh1 C39 H39A 111.0(13) . . ?
C40 C39 H39B 120.0(11) . . ?
Rh1 C39 H39B 108.6(11) . . ?
H39A C39 H39B 112.2(16) . . ?
C39 C40 Rh1 68.66(10) . . ?
C39 C40 H40A 122.7(15) . . ?
Rh1 C40 H40A 112.1(15) . . ?
C39 C40 H40B 117.9(13) . . ?
Rh1 C40 H40B 115.2(14) . . ?
H40A C40 H40B 112(2) . . ?
C106 C101 C102 119.6(2) . . ?
C106 C101 H101 119.2(14) . . ?
C102 C101 H101 121.2(14) . . ?
C103 C102 C101 120.2(2) . . ?
C103 C102 H102 120.8(15) . . ?
C101 C102 H102 118.9(15) . . ?
C102 C103 C104 119.80(19) . . ?
C102 C103 H103 122.0(15) . . ?
C104 C103 H103 118.2(15) . . ?
C105 C104 C103 120.2(2) . . ?
C105 C104 H104 119.3(17) . . ?
C103 C104 H104 120.5(17) . . ?
C104 C105 C106 119.8(2) . . ?
C104 C105 H105 120.5(15) . . ?
C106 C105 H105 119.6(15) . . ?
C105 C106 C101 120.4(2) . . ?
C105 C106 H106 120.9(15) . . ?
C101 C106 H106 118.7(15) . . ?
C202 C201 C204 120.4(3) . . ?
C202 C201 H201 121(2) . . ?
C204 C201 H201 119(2) . . ?
C201 C202 C203 118.6(3) . . ?
C201 C202 H202 119.3(19) . . ?
C203 C202 H202 122.1(19) . . ?
C202 C203 C205 120.4(3) . . ?
C202 C203 H203 120(2) . . ?
C205 C203 H203 120(2) . . ?
C206 C204 C201 119.2(3) . . ?
C206 C204 H204 121(2) . . ?
C201 C204 H204 119(2) . . ?
C206 C205 C203 119.9(3) . . ?
C206 C205 H205 121(2) . . ?
C203 C205 H205 119(3) . . ?
C205 C206 C204 121.0(3) . . ?
C205 C206 H206 117(2) . . ?
C204 C206 H206 121(2) . . ?
C302 C301 C306 118.7(3) . . ?
C302 C301 H301 117(2) . . ?
C306 C301 H301 124(2) . . ?
C301 C302 C303 118.6(3) . . ?
C301 C302 H302 125.2(18) . . ?
C303 C302 H302 116.2(18) . . ?
C304 C303 C302 121.2(3) . . ?
C304 C303 H303 123(3) . . ?
C302 C303 H303 115(3) . . ?
C305 C304 C303 120.2(4) . . ?
C305 C304 H304 116(3) . . ?
C303 C304 H304 124(3) . . ?
C304 C305 C306 120.4(4) . . ?
C304 C305 H305 123(2) . . ?
C306 C305 H305 117(2) . . ?
C305 C306 C301 120.8(3) . . ?
C305 C306 H306 124(4) . . ?
C301 C306 H306 115(4) . . ?
C403 C401 C402 120.9(3) . . ?
C403 C401 H401 120(2) . . ?
C402 C401 H401 119(2) . . ?
C401 C402 C406 119.3(2) . . ?
C401 C402 H402 119.5(17) . . ?
C406 C402 H402 121.2(17) . . ?
C401 C403 C404 120.0(3) . . ?
C401 C403 H403 123(2) . . ?
C404 C403 H403 117(2) . . ?
C403 C404 C405 120.1(3) . . ?
C403 C404 H404 119(3) . . ?
C405 C404 H404 121(3) . . ?
C406 C405 C404 119.9(3) . . ?
C406 C405 H405 118(2) . . ?
C404 C405 H405 122(2) . . ?
C405 C406 C402 119.8(2) . . ?
C405 C406 H406 121(2) . . ?
C402 C406 H406 119(2) . . ?

_refine_diff_density_max         0.981
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.057



# start Validation Reply Form
_vrf_PLAT350_compnd_8            
;
PROBLEM: Short   C-H (X0.96,N1.08A)  C306   -   H306   ..       0.69 Ang.  
RESPONSE: Minor static disorder of the solvent molecules (benzene) probably
affected the proper determination of C-H bond distances.
;
