# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1575297'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H37 Cl N3 O3 Rh'
_chemical_formula_sum            'C32 H37 Cl N3 O3 Rh'
_chemical_formula_weight         650.00

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   16.5855(7)
_cell_length_b                   15.6710(8)
_cell_length_c                   23.4002(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6082.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8269
_cell_measurement_theta_min      3.1223
_cell_measurement_theta_max      32.6634

_exptl_crystal_description       Rhombic
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.686
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9472
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            30869
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.912
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6204
_reflns_number_gt                5394
_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX 2014'
_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)+(0.0256P)²+4.2403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6204
_refine_ls_number_parameters     369
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.093
_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 0.24199(2) 0.92460(2) 0.40837(2) 0.03359(7) Uani 1 1 d . . . . .
Cl1 Cl 0.34467(4) 0.81981(5) 0.38991(3) 0.05575(19) Uani 1 1 d . . . . .
O1 O 0.03193(12) 0.93366(14) 0.29700(12) 0.0776(7) Uani 1 1 d . U . . .
O2 O -0.00560(12) 0.80381(15) 0.43990(10) 0.0716(6) Uani 1 1 d . U . . .
O3 O -0.06099(11) 0.73627(15) 0.30036(10) 0.0719(7) Uani 1 1 d . U . . .
N1 N 0.18129(11) 0.88331(14) 0.33406(8) 0.0401(5) Uani 1 1 d . U . . .
N2 N 0.15448(13) 0.82916(14) 0.41679(9) 0.0444(5) Uani 1 1 d . U . . .
N3 N 0.08343(12) 0.76823(14) 0.33942(9) 0.0451(5) Uani 1 1 d . U . . .
H3 H 0.050645 0.744661 0.363117 0.054 Uiso 1 1 calc R U . . .
C1 C 0.13662(13) 0.82613(16) 0.36176(11) 0.0398(6) Uani 1 1 d . U . . .
C2 C 0.16955(15) 0.91955(16) 0.28058(11) 0.0425(6) Uani 1 1 d . U . . .
C3 C 0.09442(19) 0.94611(19) 0.26095(14) 0.0585(8) Uani 1 1 d . U . . .
C4 C 0.0895(3) 0.9839(3) 0.20696(18) 0.0946(14) Uani 1 1 d . U . . .
H4 H 0.039580 1.000060 0.192470 0.113 Uiso 1 1 calc R U . . .
C5 C 0.1570(4) 0.9973(3) 0.17556(17) 0.1113(17) Uani 1 1 d . U . . .
H5 H 0.152655 1.022453 0.139708 0.134 Uiso 1 1 calc R U . . .
C6 C 0.2299(3) 0.9749(3) 0.19511(15) 0.0926(13) Uani 1 1 d . U . . .
H6 H 0.275664 0.985663 0.173343 0.111 Uiso 1 1 calc R U . . .
C7 C 0.23656(19) 0.9361(2) 0.24748(13) 0.0594(8) Uani 1 1 d . U . . .
H7 H 0.287276 0.920612 0.260895 0.071 Uiso 1 1 calc R U . . .
C8 C -0.0471(2) 0.9499(3) 0.2762(3) 0.127(2) Uani 1 1 d . U . . .
H8A H -0.058921 0.911483 0.245395 0.190 Uiso 1 1 calc R U . . .
H8B H -0.050364 1.007668 0.262778 0.190 Uiso 1 1 calc R U . . .
H8C H -0.085370 0.941523 0.306486 0.190 Uiso 1 1 calc R U . . .
C9 C 0.13004(17) 0.77435(17) 0.46064(11) 0.0457(6) Uani 1 1 d . U . . .
C10 C 0.04898(18) 0.76293(19) 0.47466(13) 0.0542(7) Uani 1 1 d . U . . .
C11 C 0.0282(2) 0.7149(2) 0.52233(15) 0.0726(10) Uani 1 1 d . U . . .
H11 H -0.025839 0.706984 0.531577 0.087 Uiso 1 1 calc R U . . .
C12 C 0.0869(3) 0.6793(2) 0.55572(15) 0.0803(12) Uani 1 1 d . U . . .
H12 H 0.072434 0.647689 0.587751 0.096 Uiso 1 1 calc R U . . .
C13 C 0.1666(3) 0.6896(2) 0.54258(13) 0.0731(10) Uani 1 1 d . U . . .
H13 H 0.206081 0.664772 0.565346 0.088 Uiso 1 1 calc R U . . .
C14 C 0.1881(2) 0.73724(19) 0.49524(12) 0.0563(7) Uani 1 1 d . U . . .
H14 H 0.242364 0.744467 0.486470 0.068 Uiso 1 1 calc R U . . .
C15 C -0.0882(2) 0.7865(3) 0.4469(2) 0.0976(14) Uani 1 1 d . U . . .
H15A H -0.118575 0.818089 0.419069 0.146 Uiso 1 1 calc R U . . .
H15B H -0.104773 0.803066 0.484577 0.146 Uiso 1 1 calc R U . . .
H15C H -0.097668 0.726570 0.441700 0.146 Uiso 1 1 calc R U . . .
C16 C 0.07665(15) 0.74326(16) 0.28227(11) 0.0417(6) Uani 1 1 d . U . . .
C17 C -0.00048(16) 0.72483(19) 0.26175(13) 0.0535(7) Uani 1 1 d . U . . .
C18 C -0.0096(2) 0.6975(2) 0.20577(15) 0.0714(10) Uani 1 1 d . U . . .
H18 H -0.060839 0.685710 0.191696 0.086 Uiso 1 1 calc R U . . .
C19 C 0.0559(2) 0.6877(2) 0.17113(15) 0.0774(10) Uani 1 1 d . U . . .
H19 H 0.049092 0.669446 0.133637 0.093 Uiso 1 1 calc R U . . .
C20 C 0.1312(2) 0.7046(2) 0.19116(14) 0.0658(9) Uani 1 1 d . U . . .
H20 H 0.175771 0.697504 0.167492 0.079 Uiso 1 1 calc R U . . .
C21 C 0.14142(16) 0.73238(17) 0.24664(12) 0.0497(7) Uani 1 1 d . U . . .
H21 H 0.193060 0.743887 0.260072 0.060 Uiso 1 1 calc R U . . .
C22 C -0.14152(18) 0.7270(3) 0.2803(2) 0.0940(13) Uani 1 1 d . U . . .
H22A H -0.150146 0.764433 0.248451 0.141 Uiso 1 1 calc R U . . .
H22B H -0.178447 0.741247 0.310457 0.141 Uiso 1 1 calc R U . . .
H22C H -0.150305 0.669032 0.268607 0.141 Uiso 1 1 calc R U . . .
C23 C 0.18461(17) 1.03902(18) 0.43410(12) 0.0492(7) Uani 1 1 d . U . . .
C24 C 0.25020(17) 1.06141(17) 0.39782(12) 0.0461(7) Uani 1 1 d . U . . .
C25 C 0.32215(17) 1.03166(16) 0.42240(12) 0.0479(7) Uani 1 1 d . U . . .
C26 C 0.30281(18) 0.99134(17) 0.47554(12) 0.0519(7) Uani 1 1 d . U . . .
C27 C 0.2185(2) 0.99735(18) 0.48354(12) 0.0539(7) Uani 1 1 d . U . . .
C28 C 0.0981(2) 1.0608(3) 0.42397(18) 0.0896(12) Uani 1 1 d . U . . .
H28A H 0.084722 1.050009 0.384713 0.134 Uiso 1 1 calc R U . . .
H28B H 0.089337 1.120025 0.432451 0.134 Uiso 1 1 calc R U . . .
H28C H 0.064608 1.026393 0.448233 0.134 Uiso 1 1 calc R U . . .
C29 C 0.2423(2) 1.1093(2) 0.34302(14) 0.0729(10) Uani 1 1 d . U . . .
H29A H 0.289244 1.099729 0.319924 0.109 Uiso 1 1 calc R U . . .
H29B H 0.237196 1.169200 0.350954 0.109 Uiso 1 1 calc R U . . .
H29C H 0.195272 1.089924 0.322907 0.109 Uiso 1 1 calc R U . . .
C30 C 0.40515(19) 1.0418(2) 0.39893(17) 0.0798(11) Uani 1 1 d . U . . .
H30A H 0.433096 0.988223 0.401103 0.120 Uiso 1 1 calc R U . . .
H30B H 0.433773 1.083838 0.420793 0.120 Uiso 1 1 calc R U . . .
H30C H 0.402052 1.059775 0.359777 0.120 Uiso 1 1 calc R U . . .
C31 C 0.3630(2) 0.9531(2) 0.51545(16) 0.0860(12) Uani 1 1 d . U . . .
H31A H 0.336792 0.911905 0.539476 0.129 Uiso 1 1 calc R U . . .
H31B H 0.386196 0.997182 0.538702 0.129 Uiso 1 1 calc R U . . .
H31C H 0.404765 0.925549 0.493829 0.129 Uiso 1 1 calc R U . . .
C32 C 0.1722(3) 0.9654(3) 0.53384(14) 0.0906(12) Uani 1 1 d . U . . .
H32A H 0.119304 0.948199 0.521793 0.136 Uiso 1 1 calc R U . . .
H32B H 0.167712 1.009956 0.561799 0.136 Uiso 1 1 calc R U . . .
H32C H 0.199771 0.917437 0.550271 0.136 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 N2 2.093(2) . ?
Rh1 N1 2.1109(19) . ?
Rh1 C23 2.117(3) . ?
Rh1 C27 2.132(3) . ?
Rh1 C26 2.141(3) . ?
Rh1 C24 2.163(3) . ?
Rh1 C25 2.166(3) . ?
Rh1 Cl1 2.4049(7) . ?
Rh1 C1 2.574(2) . ?
O1 C3 1.350(4) . ?
O1 C8 1.421(4) . ?
O2 C10 1.375(4) . ?
O2 C15 1.406(4) . ?
O3 C17 1.362(4) . ?
O3 C22 1.423(3) . ?
N1 C1 1.331(3) . ?
N1 C2 1.388(3) . ?
N2 C1 1.322(3) . ?
N2 C9 1.398(3) . ?
N3 C1 1.369(3) . ?
N3 C16 1.398(3) . ?
N3 H3 0.8600 . ?
C2 C7 1.379(4) . ?
C2 C3 1.392(4) . ?
C3 C4 1.398(5) . ?
C4 C5 1.355(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.338(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.373(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C14 1.386(4) . ?
C9 C10 1.395(4) . ?
C10 C11 1.389(4) . ?
C11 C12 1.368(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.371(4) . ?
C16 C17 1.397(3) . ?
C17 C18 1.386(4) . ?
C18 C19 1.365(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.360(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.424(4) . ?
C23 C27 1.443(4) . ?
C23 C28 1.494(4) . ?
C24 C25 1.404(4) . ?
C24 C29 1.492(4) . ?
C25 C26 1.431(4) . ?
C25 C30 1.491(4) . ?
C26 C27 1.413(4) . ?
C26 C31 1.493(4) . ?
C27 C32 1.492(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
N2 Rh1 N1 61.83(8) . . ?
N2 Rh1 C23 105.47(10) . . ?
N1 Rh1 C23 106.22(10) . . ?
N2 Rh1 C27 100.25(10) . . ?
N1 Rh1 C27 139.16(11) . . ?
C23 Rh1 C27 39.70(11) . . ?
N2 Rh1 C26 127.36(10) . . ?
N1 Rh1 C26 168.35(10) . . ?
C23 Rh1 C26 65.75(11) . . ?
C27 Rh1 C26 38.63(11) . . ?
N2 Rh1 C24 139.71(10) . . ?
N1 Rh1 C24 103.88(9) . . ?
C23 Rh1 C24 38.85(10) . . ?
C27 Rh1 C24 64.88(11) . . ?
C26 Rh1 C24 64.51(10) . . ?
N2 Rh1 C25 164.77(10) . . ?
N1 Rh1 C25 130.92(9) . . ?
C23 Rh1 C25 64.96(11) . . ?
C27 Rh1 C25 64.70(11) . . ?
C26 Rh1 C25 38.82(11) . . ?
C24 Rh1 C25 37.87(10) . . ?
N2 Rh1 Cl1 91.15(7) . . ?
N1 Rh1 Cl1 88.88(6) . . ?
C23 Rh1 Cl1 161.37(8) . . ?
C27 Rh1 Cl1 129.99(9) . . ?
C26 Rh1 Cl1 97.58(8) . . ?
C24 Rh1 Cl1 127.73(8) . . ?
C25 Rh1 Cl1 96.98(8) . . ?
N2 Rh1 C1 30.77(7) . . ?
N1 Rh1 C1 31.06(7) . . ?
C23 Rh1 C1 108.84(10) . . ?
C27 Rh1 C1 123.12(10) . . ?
C26 Rh1 C1 157.53(10) . . ?
C24 Rh1 C1 126.07(9) . . ?
C25 Rh1 C1 160.99(9) . . ?
Cl1 Rh1 C1 89.73(6) . . ?
C3 O1 C8 117.9(3) . . ?
C10 O2 C15 118.9(3) . . ?
C17 O3 C22 117.4(3) . . ?
C1 N1 C2 129.5(2) . . ?
C1 N1 Rh1 94.05(14) . . ?
C2 N1 Rh1 133.18(16) . . ?
C1 N2 C9 128.9(2) . . ?
C1 N2 Rh1 95.12(15) . . ?
C9 N2 Rh1 135.15(17) . . ?
C1 N3 C16 127.1(2) . . ?
C1 N3 H3 116.5 . . ?
C16 N3 H3 116.5 . . ?
N2 C1 N1 109.0(2) . . ?
N2 C1 N3 122.7(2) . . ?
N1 C1 N3 128.2(2) . . ?
N2 C1 Rh1 54.11(12) . . ?
N1 C1 Rh1 54.90(12) . . ?
N3 C1 Rh1 175.22(18) . . ?
C7 C2 N1 118.0(2) . . ?
C7 C2 C3 118.7(3) . . ?
N1 C2 C3 123.1(3) . . ?
O1 C3 C2 115.9(3) . . ?
O1 C3 C4 125.5(3) . . ?
C2 C3 C4 118.5(3) . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C2 121.3(3) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 118.6(3) . . ?
C14 C9 N2 119.0(2) . . ?
C10 C9 N2 122.0(3) . . ?
O2 C10 C11 124.3(3) . . ?
O2 C10 C9 115.8(2) . . ?
C11 C10 C9 119.8(3) . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C9 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 118.9(3) . . ?
C21 C16 N3 123.6(2) . . ?
C17 C16 N3 117.4(2) . . ?
O3 C17 C18 126.0(3) . . ?
O3 C17 C16 114.8(3) . . ?
C18 C17 C16 119.3(3) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 121.0(3) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C27 107.0(2) . . ?
C24 C23 C28 125.7(3) . . ?
C27 C23 C28 127.3(3) . . ?
C24 C23 Rh1 72.29(15) . . ?
C27 C23 Rh1 70.69(15) . . ?
C28 C23 Rh1 125.5(2) . . ?
C25 C24 C23 108.9(2) . . ?
C25 C24 C29 126.4(3) . . ?
C23 C24 C29 124.7(3) . . ?
C25 C24 Rh1 71.19(15) . . ?
C23 C24 Rh1 68.87(15) . . ?
C29 C24 Rh1 126.3(2) . . ?
C24 C25 C26 108.2(3) . . ?
C24 C25 C30 126.8(3) . . ?
C26 C25 C30 125.0(3) . . ?
C24 C25 Rh1 70.95(15) . . ?
C26 C25 Rh1 69.64(15) . . ?
C30 C25 Rh1 126.4(2) . . ?
C27 C26 C25 107.9(2) . . ?
C27 C26 C31 127.3(3) . . ?
C25 C26 C31 124.8(3) . . ?
C27 C26 Rh1 70.35(15) . . ?
C25 C26 Rh1 71.54(15) . . ?
C31 C26 Rh1 125.3(2) . . ?
C26 C27 C23 108.0(2) . . ?
C26 C27 C32 126.3(3) . . ?
C23 C27 C32 125.7(3) . . ?
C26 C27 Rh1 71.02(15) . . ?
C23 C27 Rh1 69.62(15) . . ?
C32 C27 Rh1 124.4(2) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C9 N2 C1 N1 -171.5(3) . . . . ?
Rh1 N2 C1 N1 -0.8(2) . . . . ?
C9 N2 C1 N3 5.1(4) . . . . ?
Rh1 N2 C1 N3 175.7(2) . . . . ?
C9 N2 C1 Rh1 -170.7(3) . . . . ?
C2 N1 C1 N2 -160.5(3) . . . . ?
Rh1 N1 C1 N2 0.8(2) . . . . ?
C2 N1 C1 N3 23.1(4) . . . . ?
Rh1 N1 C1 N3 -175.5(2) . . . . ?
C2 N1 C1 Rh1 -161.4(3) . . . . ?
C16 N3 C1 N2 -160.8(2) . . . . ?
C16 N3 C1 N1 15.0(4) . . . . ?
C1 N1 C2 C7 -143.8(3) . . . . ?
Rh1 N1 C2 C7 62.1(4) . . . . ?
C1 N1 C2 C3 41.6(4) . . . . ?
Rh1 N1 C2 C3 -112.5(3) . . . . ?
C8 O1 C3 C2 -172.4(3) . . . . ?
C8 O1 C3 C4 8.6(5) . . . . ?
C7 C2 C3 O1 -175.4(3) . . . . ?
N1 C2 C3 O1 -0.8(4) . . . . ?
C7 C2 C3 C4 3.7(4) . . . . ?
N1 C2 C3 C4 178.3(3) . . . . ?
O1 C3 C4 C5 176.5(4) . . . . ?
C2 C3 C4 C5 -2.5(6) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C4 C5 C6 C7 1.4(7) . . . . ?
C5 C6 C7 C2 -0.1(6) . . . . ?
N1 C2 C7 C6 -177.4(3) . . . . ?
C3 C2 C7 C6 -2.5(5) . . . . ?
C1 N2 C9 C14 126.5(3) . . . . ?
Rh1 N2 C9 C14 -40.2(4) . . . . ?
C1 N2 C9 C10 -60.5(4) . . . . ?
Rh1 N2 C9 C10 132.7(3) . . . . ?
C15 O2 C10 C11 -10.2(5) . . . . ?
C15 O2 C10 C9 171.9(3) . . . . ?
C14 C9 C10 O2 177.8(3) . . . . ?
N2 C9 C10 O2 4.8(4) . . . . ?
C14 C9 C10 C11 -0.2(4) . . . . ?
N2 C9 C10 C11 -173.2(3) . . . . ?
O2 C10 C11 C12 -177.4(3) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C12 C13 C14 C9 -0.4(5) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
N2 C9 C14 C13 173.4(3) . . . . ?
C1 N3 C16 C21 38.0(4) . . . . ?
C1 N3 C16 C17 -145.1(3) . . . . ?
C22 O3 C17 C18 -6.1(5) . . . . ?
C22 O3 C17 C16 173.7(3) . . . . ?
C21 C16 C17 O3 179.1(3) . . . . ?
N3 C16 C17 O3 2.0(4) . . . . ?
C21 C16 C17 C18 -1.1(4) . . . . ?
N3 C16 C17 C18 -178.2(3) . . . . ?
O3 C17 C18 C19 -179.5(3) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C17 C16 C21 C20 0.7(4) . . . . ?
N3 C16 C21 C20 177.6(3) . . . . ?
C19 C20 C21 C16 0.1(5) . . . . ?
C27 C23 C24 C25 2.4(3) . . . . ?
C28 C23 C24 C25 178.5(3) . . . . ?
Rh1 C23 C24 C25 -60.17(19) . . . . ?
C27 C23 C24 C29 -177.1(3) . . . . ?
C28 C23 C24 C29 -1.1(5) . . . . ?
Rh1 C23 C24 C29 120.3(3) . . . . ?
C27 C23 C24 Rh1 62.59(19) . . . . ?
C28 C23 C24 Rh1 -121.4(3) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?
C29 C24 C25 C26 178.4(3) . . . . ?
Rh1 C24 C25 C26 -59.95(18) . . . . ?
C23 C24 C25 C30 -179.5(3) . . . . ?
C29 C24 C25 C30 0.0(5) . . . . ?
Rh1 C24 C25 C30 121.7(3) . . . . ?
C23 C24 C25 Rh1 58.74(19) . . . . ?
C29 C24 C25 Rh1 -121.7(3) . . . . ?
C24 C25 C26 C27 -0.5(3) . . . . ?
C30 C25 C26 C27 177.8(3) . . . . ?
Rh1 C25 C26 C27 -61.29(19) . . . . ?
C24 C25 C26 C31 -178.5(3) . . . . ?
C30 C25 C26 C31 -0.2(4) . . . . ?
Rh1 C25 C26 C31 120.7(3) . . . . ?
C24 C25 C26 Rh1 60.77(19) . . . . ?
C30 C25 C26 Rh1 -120.9(3) . . . . ?
C25 C26 C27 C23 2.0(3) . . . . ?
C31 C26 C27 C23 180.0(3) . . . . ?
Rh1 C26 C27 C23 -60.04(19) . . . . ?
C25 C26 C27 C32 -178.7(3) . . . . ?
C31 C26 C27 C32 -0.7(5) . . . . ?
Rh1 C26 C27 C32 119.3(3) . . . . ?
C25 C26 C27 Rh1 62.05(18) . . . . ?
C31 C26 C27 Rh1 -120.0(3) . . . . ?
C24 C23 C27 C26 -2.7(3) . . . . ?
C28 C23 C27 C26 -178.7(3) . . . . ?
Rh1 C23 C27 C26 60.92(19) . . . . ?
C24 C23 C27 C32 178.0(3) . . . . ?
C28 C23 C27 C32 2.0(5) . . . . ?
Rh1 C23 C27 C32 -118.4(3) . . . . ?
C24 C23 C27 Rh1 -63.65(19) . . . . ?
C28 C23 C27 Rh1 120.4(3) . . . . ?

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_20
_database_code_depnum_ccdc_archive 'CCDC 1575306'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_ALERT_3_B           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: These reflections were omitted by the instrument during data collection/reduction.
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H38 F3 N6 O4 Rh'
_chemical_formula_sum            'C37 H38 F3 N6 O4 Rh'
_chemical_formula_weight         790.64

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'
F F 0.0171 0.0103 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5855(7)
_cell_length_b                   20.6617(11)
_cell_length_c                   15.7428(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.585(6)
_cell_angle_gamma                90
_cell_volume                     3691.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7479
_cell_measurement_theta_min      2.8743
_cell_measurement_theta_max      29.1399

_exptl_crystal_description       Rhombic
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.525
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            35091
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.880
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7537
_reflns_number_gt                5438
_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX 2014'
_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)+(0.0482P)²+1.2808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7537
_refine_ls_number_parameters     467
_refine_ls_number_restraints     476
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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 0.74578(3) 0.66783(2) 0.47356(2) 0.04407(12) Uani 1 1 d . U . . .
F1 F 0.4027(3) 0.76000(17) 0.4045(2) 0.1095(11) Uani 1 1 d . U . . .
F2 F 0.6410(3) 0.88376(12) 0.5532(2) 0.0841(9) Uani 1 1 d . U . . .
F3 F 0.3453(3) 0.84657(16) 0.5802(3) 0.1072(11) Uani 1 1 d . U . . .
O1 O 0.6368(4) 0.5583(2) 0.7879(2) 0.1009(13) Uani 1 1 d . U . . .
O2 O 0.8054(5) 0.5087(3) 0.8338(3) 0.165(2) Uani 1 1 d . U . . .
O3 O 1.0104(4) 0.6010(2) 0.8496(3) 0.138(2) Uani 1 1 d . U . . .
O4 O 1.0997(4) 0.5549(3) 0.7569(3) 0.1263(18) Uani 1 1 d . U . . .
N1 N 0.5778(3) 0.68151(15) 0.4993(2) 0.0470(8) Uani 1 1 d . U . . .
N2 N 0.7125(3) 0.75408(15) 0.5413(2) 0.0478(8) Uani 1 1 d . U . . .
N3 N 0.5298(3) 0.76882(17) 0.5865(2) 0.0557(9) Uani 1 1 d . U . . .
H3 H 0.548425 0.808114 0.601278 0.067 Uiso 1 1 calc R U . . .
N4 N 0.9046(3) 0.61913(18) 0.6345(3) 0.0642(10) Uani 1 1 d . U . . .
N5 N 0.7920(3) 0.62369(16) 0.5952(2) 0.0522(9) Uani 1 1 d . U . . .
N6 N 0.7187(3) 0.60011(17) 0.6421(2) 0.0583(9) Uani 1 1 d . U . . .
C1 C 0.6027(4) 0.73642(19) 0.5417(2) 0.0445(9) Uani 1 1 d . U . . .
C2 C 0.4681(4) 0.6579(2) 0.4587(3) 0.0519(10) Uani 1 1 d . U . . .
C3 C 0.3825(5) 0.6962(3) 0.4091(3) 0.0700(13) Uani 1 1 d . U . . .
C4 C 0.2803(5) 0.6718(4) 0.3617(4) 0.1017(19) Uani 1 1 d . U . . .
H4 H 0.224268 0.699158 0.329542 0.122 Uiso 1 1 calc R U . . .
C5 C 0.2613(6) 0.6063(4) 0.3621(5) 0.114(2) Uani 1 1 d . U . . .
H5 H 0.193413 0.588598 0.328579 0.136 Uiso 1 1 calc R U . . .
C6 C 0.3427(6) 0.5674(3) 0.4119(4) 0.0974(19) Uani 1 1 d . U . . .
H6 H 0.327964 0.523216 0.413585 0.117 Uiso 1 1 calc R U . . .
C7 C 0.4474(5) 0.5918(2) 0.4605(3) 0.0708(14) Uani 1 1 d . U . . .
H7 H 0.502449 0.564395 0.493475 0.085 Uiso 1 1 calc R U . . .
C8 C 0.7791(4) 0.8000(2) 0.5956(3) 0.0477(10) Uani 1 1 d . U . . .
C9 C 0.7468(4) 0.8638(2) 0.6014(3) 0.0571(11) Uani 1 1 d . U . . .
C10 C 0.8138(5) 0.9093(2) 0.6522(3) 0.0742(14) Uani 1 1 d . U . . .
H10 H 0.786977 0.951550 0.654592 0.089 Uiso 1 1 calc R U . . .
C11 C 0.9202(5) 0.8911(3) 0.6990(4) 0.0798(15) Uani 1 1 d . U . . .
H11 H 0.967418 0.921135 0.733853 0.096 Uiso 1 1 calc R U . . .
C12 C 0.9577(4) 0.8297(3) 0.6951(3) 0.0731(14) Uani 1 1 d . U . . .
H12 H 1.030962 0.817638 0.727191 0.088 Uiso 1 1 calc R U . . .
C13 C 0.8887(4) 0.7844(2) 0.6440(3) 0.0613(12) Uani 1 1 d . U . . .
H13 H 0.916568 0.742319 0.642063 0.074 Uiso 1 1 calc R U . . .
C14 C 0.4288(4) 0.7441(2) 0.6103(3) 0.0537(11) Uani 1 1 d . U . . .
C15 C 0.3330(5) 0.7846(3) 0.6059(3) 0.0727(13) Uani 1 1 d . U . . .
C16 C 0.2308(5) 0.7652(4) 0.6284(4) 0.0987(19) Uani 1 1 d . U . . .
H16 H 0.168540 0.794029 0.626010 0.118 Uiso 1 1 calc R U . . .
C17 C 0.2213(6) 0.7037(4) 0.6543(4) 0.106(2) Uani 1 1 d . U . . .
H17 H 0.150926 0.689408 0.667518 0.127 Uiso 1 1 calc R U . . .
C18 C 0.3149(6) 0.6619(3) 0.6612(4) 0.0909(17) Uani 1 1 d . U . . .
H18 H 0.307852 0.619760 0.680143 0.109 Uiso 1 1 calc R U . . .
C19 C 0.4200(5) 0.6822(2) 0.6400(3) 0.0675(13) Uani 1 1 d . U . . .
H19 H 0.483730 0.654036 0.645973 0.081 Uiso 1 1 calc R U . . .
C20 C 0.7598(5) 0.7054(2) 0.3501(3) 0.0629(12) Uani 1 1 d . U . . .
C21 C 0.7027(4) 0.6458(2) 0.3376(3) 0.0593(11) Uani 1 1 d . U . . .
C22 C 0.7771(5) 0.5974(2) 0.3816(3) 0.0622(12) Uani 1 1 d . U . . .
C23 C 0.8861(5) 0.6263(3) 0.4173(3) 0.0652(12) Uani 1 1 d . U . . .
C24 C 0.8765(5) 0.6930(3) 0.3998(3) 0.0654(12) Uani 1 1 d . U . . .
C25 C 0.7155(7) 0.7701(3) 0.3147(4) 0.111(2) Uani 1 1 d . U . . .
H25A H 0.631255 0.771384 0.307526 0.167 Uiso 1 1 calc R U . . .
H25B H 0.737108 0.776825 0.259596 0.167 Uiso 1 1 calc R U . . .
H25C H 0.749678 0.803471 0.354250 0.167 Uiso 1 1 calc R U . . .
C26 C 0.5816(5) 0.6344(3) 0.2851(3) 0.101(2) Uani 1 1 d . U . . .
H26A H 0.541750 0.602914 0.313682 0.152 Uiso 1 1 calc R U . . .
H26B H 0.587188 0.618747 0.228684 0.152 Uiso 1 1 calc R U . . .
H26C H 0.538123 0.674262 0.279368 0.152 Uiso 1 1 calc R U . . .
C27 C 0.7506(7) 0.5263(2) 0.3826(4) 0.115(3) Uani 1 1 d . U . . .
H27A H 0.788825 0.508110 0.437095 0.172 Uiso 1 1 calc R U . . .
H27B H 0.779002 0.505235 0.336386 0.172 Uiso 1 1 calc R U . . .
H27C H 0.667030 0.520044 0.374811 0.172 Uiso 1 1 calc R U . . .
C28 C 0.9953(6) 0.5916(3) 0.4632(4) 0.116(2) Uani 1 1 d . U . . .
H28A H 1.053475 0.622704 0.488844 0.174 Uiso 1 1 calc R U . . .
H28B H 1.026022 0.565580 0.422308 0.174 Uiso 1 1 calc R U . . .
H28C H 0.976030 0.564284 0.507733 0.174 Uiso 1 1 calc R U . . .
C29 C 0.9710(6) 0.7429(3) 0.4253(4) 0.116(2) Uani 1 1 d . U . . .
H29A H 0.936012 0.783020 0.437805 0.174 Uiso 1 1 calc R U . . .
H29B H 1.011784 0.749169 0.378587 0.174 Uiso 1 1 calc R U . . .
H29C H 1.025628 0.728481 0.475919 0.174 Uiso 1 1 calc R U . . .
C30 C 0.9047(5) 0.5913(2) 0.7109(3) 0.0575(11) Uani 1 1 d . U . . .
C31 C 0.7893(5) 0.5792(2) 0.7160(3) 0.0587(11) Uani 1 1 d . U . . .
C32 C 0.7466(7) 0.5449(3) 0.7844(4) 0.0904(17) Uani 1 1 d . U . . .
C33 C 1.0173(5) 0.5815(2) 0.7727(3) 0.0750(15) Uani 1 1 d . U . . .
C34 C 0.5895(8) 0.5260(4) 0.8575(5) 0.149(3) Uani 1 1 d . U . . .
H34A H 0.583975 0.479759 0.846839 0.179 Uiso 1 1 calc R U . . .
H34B H 0.642175 0.533125 0.912887 0.179 Uiso 1 1 calc R U . . .
C35 C 0.4768(8) 0.5512(5) 0.8600(6) 0.186(4) Uani 1 1 d . U . . .
H35A H 0.423086 0.540558 0.806988 0.280 Uiso 1 1 calc R U . . .
H35B H 0.481641 0.597325 0.866469 0.280 Uiso 1 1 calc R U . . .
H35C H 0.448977 0.532649 0.908077 0.280 Uiso 1 1 calc R U . . .
C36 C 1.1120(8) 0.5884(5) 0.9209(5) 0.191(5) Uani 1 1 d . U . . .
H36A H 1.150957 0.548530 0.910223 0.229 Uiso 1 1 calc R U . . .
H36B H 1.168499 0.623507 0.925377 0.229 Uiso 1 1 calc R U . . .
C37 C 1.0686(10) 0.5833(4) 0.9983(6) 0.202(5) Uani 1 1 d . U . . .
H37A H 1.003175 0.553849 0.989696 0.303 Uiso 1 1 calc R U . . .
H37B H 1.043181 0.625129 1.013839 0.303 Uiso 1 1 calc R U . . .
H37C H 1.129780 0.567511 1.043958 0.303 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 2.086(3) . ?
Rh1 N5 2.091(3) . ?
Rh1 C20 2.130(4) . ?
Rh1 C22 2.135(4) . ?
Rh1 C21 2.147(4) . ?
Rh1 C24 2.149(4) . ?
Rh1 N2 2.151(3) . ?
Rh1 C23 2.177(4) . ?
Rh1 C1 2.573(4) . ?
F1 C3 1.343(6) . ?
F2 C9 1.369(5) . ?
F3 C15 1.359(6) . ?
O1 C32 1.314(7) . ?
O1 C34 1.479(6) . ?
O2 C32 1.190(7) . ?
O3 C33 1.294(6) . ?
O3 C36 1.478(8) . ?
O4 C33 1.170(6) . ?
N1 C1 1.318(5) . ?
N1 C2 1.391(5) . ?
N2 C1 1.325(5) . ?
N2 C8 1.400(5) . ?
N3 C1 1.378(5) . ?
N3 C14 1.395(5) . ?
N3 H3 0.8600 . ?
N4 N5 1.330(5) . ?
N4 C30 1.331(5) . ?
N5 N6 1.325(4) . ?
N6 C31 1.352(5) . ?
C2 C3 1.382(7) . ?
C2 C7 1.387(6) . ?
C3 C4 1.363(7) . ?
C4 C5 1.371(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.378(6) . ?
C8 C13 1.382(6) . ?
C9 C10 1.370(6) . ?
C10 C11 1.356(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.347(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.374(6) . ?
C14 C15 1.381(6) . ?
C15 C16 1.363(7) . ?
C16 C17 1.345(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.394(7) . ?
C20 C24 1.442(7) . ?
C20 C25 1.498(6) . ?
C21 C22 1.407(6) . ?
C21 C26 1.497(7) . ?
C22 C23 1.407(7) . ?
C22 C27 1.502(6) . ?
C23 C24 1.406(7) . ?
C23 C28 1.507(7) . ?
C24 C29 1.498(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.378(6) . ?
C30 C33 1.477(7) . ?
C31 C32 1.457(7) . ?
C34 C35 1.413(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.412(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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 N5 87.61(14) . . ?
N1 Rh1 C20 111.94(17) . . ?
N5 Rh1 C20 160.45(18) . . ?
N1 Rh1 C22 121.13(18) . . ?
N5 Rh1 C22 106.07(16) . . ?
C20 Rh1 C22 64.83(17) . . ?
N1 Rh1 C21 100.59(16) . . ?
N5 Rh1 C21 141.79(17) . . ?
C20 Rh1 C21 38.06(18) . . ?
C22 Rh1 C21 38.37(17) . . ?
N1 Rh1 C24 149.18(18) . . ?
N5 Rh1 C24 121.43(18) . . ?
C20 Rh1 C24 39.40(19) . . ?
C22 Rh1 C24 64.16(18) . . ?
C21 Rh1 C24 63.95(19) . . ?
N1 Rh1 N2 61.59(12) . . ?
N5 Rh1 N2 86.88(13) . . ?
C20 Rh1 N2 101.80(14) . . ?
C22 Rh1 N2 166.61(15) . . ?
C21 Rh1 N2 129.91(16) . . ?
C24 Rh1 N2 106.44(16) . . ?
N1 Rh1 C23 159.16(18) . . ?
N5 Rh1 C23 97.22(16) . . ?
C20 Rh1 C23 64.69(18) . . ?
C22 Rh1 C23 38.07(18) . . ?
C21 Rh1 C23 63.50(19) . . ?
C24 Rh1 C23 37.92(18) . . ?
N2 Rh1 C23 138.67(18) . . ?
N1 Rh1 C1 30.65(12) . . ?
N5 Rh1 C1 85.79(12) . . ?
C20 Rh1 C1 110.69(15) . . ?
C22 Rh1 C1 150.43(18) . . ?
C21 Rh1 C1 119.49(16) . . ?
C24 Rh1 C1 132.43(16) . . ?
N2 Rh1 C1 30.96(12) . . ?
C23 Rh1 C1 169.32(17) . . ?
C32 O1 C34 116.2(6) . . ?
C33 O3 C36 117.8(5) . . ?
C1 N1 C2 128.4(4) . . ?
C1 N1 Rh1 95.6(2) . . ?
C2 N1 Rh1 131.7(3) . . ?
C1 N2 C8 126.6(3) . . ?
C1 N2 Rh1 92.4(2) . . ?
C8 N2 Rh1 137.1(3) . . ?
C1 N3 C14 126.4(3) . . ?
C1 N3 H3 116.8 . . ?
C14 N3 H3 116.8 . . ?
N5 N4 C30 105.9(4) . . ?
N6 N5 N4 113.1(3) . . ?
N6 N5 Rh1 126.6(3) . . ?
N4 N5 Rh1 120.3(3) . . ?
N5 N6 C31 104.6(4) . . ?
N1 C1 N2 110.4(3) . . ?
N1 C1 N3 125.6(4) . . ?
N2 C1 N3 123.8(4) . . ?
N1 C1 Rh1 53.79(19) . . ?
N2 C1 Rh1 56.7(2) . . ?
N3 C1 Rh1 173.4(3) . . ?
C3 C2 C7 117.9(5) . . ?
C3 C2 N1 123.0(4) . . ?
C7 C2 N1 118.7(4) . . ?
F1 C3 C4 118.4(6) . . ?
F1 C3 C2 118.6(5) . . ?
C4 C3 C2 122.9(6) . . ?
C3 C4 C5 119.0(6) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 119.5(6) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 121.9(6) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C6 118.7(6) . . ?
C2 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C9 C8 C13 114.8(4) . . ?
C9 C8 N2 124.4(4) . . ?
C13 C8 N2 120.7(4) . . ?
F2 C9 C10 117.2(4) . . ?
F2 C9 C8 118.4(4) . . ?
C10 C9 C8 124.4(5) . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 121.6(5) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C19 C14 C15 117.9(4) . . ?
C19 C14 N3 123.8(4) . . ?
C15 C14 N3 118.3(4) . . ?
F3 C15 C16 120.3(5) . . ?
F3 C15 C14 117.0(4) . . ?
C16 C15 C14 122.7(6) . . ?
C17 C16 C15 119.0(6) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.5(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 120.5(6) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 119.4(5) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C24 106.6(4) . . ?
C21 C20 C25 128.2(6) . . ?
C24 C20 C25 125.1(5) . . ?
C21 C20 Rh1 71.6(2) . . ?
C24 C20 Rh1 71.0(2) . . ?
C25 C20 Rh1 125.6(3) . . ?
C20 C21 C22 109.4(5) . . ?
C20 C21 C26 125.6(5) . . ?
C22 C21 C26 125.0(5) . . ?
C20 C21 Rh1 70.3(3) . . ?
C22 C21 Rh1 70.3(3) . . ?
C26 C21 Rh1 126.0(3) . . ?
C23 C22 C21 107.9(4) . . ?
C23 C22 C27 125.4(5) . . ?
C21 C22 C27 126.4(6) . . ?
C23 C22 Rh1 72.6(3) . . ?
C21 C22 Rh1 71.3(2) . . ?
C27 C22 Rh1 126.6(3) . . ?
C24 C23 C22 108.0(4) . . ?
C24 C23 C28 125.9(6) . . ?
C22 C23 C28 126.1(5) . . ?
C24 C23 Rh1 70.0(2) . . ?
C22 C23 Rh1 69.3(2) . . ?
C28 C23 Rh1 128.0(3) . . ?
C23 C24 C20 108.0(4) . . ?
C23 C24 C29 126.7(6) . . ?
C20 C24 C29 125.3(5) . . ?
C23 C24 Rh1 72.1(2) . . ?
C20 C24 Rh1 69.6(2) . . ?
C29 C24 Rh1 125.3(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 C31 107.9(4) . . ?
N4 C30 C33 119.6(5) . . ?
C31 C30 C33 132.5(4) . . ?
N6 C31 C30 108.5(4) . . ?
N6 C31 C32 123.7(5) . . ?
C30 C31 C32 127.6(5) . . ?
O2 C32 O1 122.6(6) . . ?
O2 C32 C31 123.6(7) . . ?
O1 C32 C31 113.8(6) . . ?
O4 C33 O3 123.4(6) . . ?
O4 C33 C30 125.2(5) . . ?
O3 C33 C30 111.2(5) . . ?
C35 C34 O1 109.6(7) . . ?
C35 C34 H34A 109.7 . . ?
O1 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
O1 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 O3 107.5(8) . . ?
C37 C36 H36A 110.2 . . ?
O3 C36 H36A 110.2 . . ?
C37 C36 H36B 110.2 . . ?
O3 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 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
C30 N4 N5 N6 -0.1(5) . . . . ?
C30 N4 N5 Rh1 177.7(3) . . . . ?
N4 N5 N6 C31 0.0(5) . . . . ?
Rh1 N5 N6 C31 -177.7(3) . . . . ?
C2 N1 C1 N2 -155.4(4) . . . . ?
Rh1 N1 C1 N2 3.0(3) . . . . ?
C2 N1 C1 N3 29.7(6) . . . . ?
Rh1 N1 C1 N3 -171.9(3) . . . . ?
C2 N1 C1 Rh1 -158.4(5) . . . . ?
C8 N2 C1 N1 -163.7(4) . . . . ?
Rh1 N2 C1 N1 -2.9(3) . . . . ?
C8 N2 C1 N3 11.4(6) . . . . ?
Rh1 N2 C1 N3 172.1(3) . . . . ?
C8 N2 C1 Rh1 -160.8(4) . . . . ?
C14 N3 C1 N1 13.9(7) . . . . ?
C14 N3 C1 N2 -160.4(4) . . . . ?
C1 N1 C2 C3 42.3(6) . . . . ?
Rh1 N1 C2 C3 -108.3(5) . . . . ?
C1 N1 C2 C7 -144.5(4) . . . . ?
Rh1 N1 C2 C7 64.9(5) . . . . ?
C7 C2 C3 F1 -177.9(4) . . . . ?
N1 C2 C3 F1 -4.7(7) . . . . ?
C7 C2 C3 C4 -0.7(7) . . . . ?
N1 C2 C3 C4 172.6(5) . . . . ?
F1 C3 C4 C5 176.5(5) . . . . ?
C2 C3 C4 C5 -0.7(9) . . . . ?
C3 C4 C5 C6 2.2(10) . . . . ?
C4 C5 C6 C7 -2.4(10) . . . . ?
C3 C2 C7 C6 0.6(6) . . . . ?
N1 C2 C7 C6 -173.0(4) . . . . ?
C5 C6 C7 C2 1.0(8) . . . . ?
C1 N2 C8 C9 -58.4(6) . . . . ?
Rh1 N2 C8 C9 150.6(3) . . . . ?
C1 N2 C8 C13 126.0(5) . . . . ?
Rh1 N2 C8 C13 -25.0(6) . . . . ?
C13 C8 C9 F2 177.9(4) . . . . ?
N2 C8 C9 F2 2.1(6) . . . . ?
C13 C8 C9 C10 -1.8(6) . . . . ?
N2 C8 C9 C10 -177.7(4) . . . . ?
F2 C9 C10 C11 -178.4(4) . . . . ?
C8 C9 C10 C11 1.3(7) . . . . ?
C9 C10 C11 C12 -0.2(8) . . . . ?
C10 C11 C12 C13 -0.3(8) . . . . ?
C11 C12 C13 C8 -0.3(7) . . . . ?
C9 C8 C13 C12 1.3(6) . . . . ?
N2 C8 C13 C12 177.3(4) . . . . ?
C1 N3 C14 C19 40.0(7) . . . . ?
C1 N3 C14 C15 -141.8(4) . . . . ?
C19 C14 C15 F3 177.0(4) . . . . ?
N3 C14 C15 F3 -1.3(6) . . . . ?
C19 C14 C15 C16 -1.1(8) . . . . ?
N3 C14 C15 C16 -179.4(5) . . . . ?
F3 C15 C16 C17 -179.5(6) . . . . ?
C14 C15 C16 C17 -1.5(9) . . . . ?
C15 C16 C17 C18 2.6(10) . . . . ?
C16 C17 C18 C19 -1.2(10) . . . . ?
C15 C14 C19 C18 2.5(7) . . . . ?
N3 C14 C19 C18 -179.3(4) . . . . ?
C17 C18 C19 C14 -1.4(8) . . . . ?
C24 C20 C21 C22 3.1(5) . . . . ?
C25 C20 C21 C22 179.1(4) . . . . ?
Rh1 C20 C21 C22 -59.7(3) . . . . ?
C24 C20 C21 C26 -176.4(4) . . . . ?
C25 C20 C21 C26 -0.5(7) . . . . ?
Rh1 C20 C21 C26 120.8(4) . . . . ?
C24 C20 C21 Rh1 62.8(3) . . . . ?
C25 C20 C21 Rh1 -121.2(5) . . . . ?
C20 C21 C22 C23 -4.1(5) . . . . ?
C26 C21 C22 C23 175.4(4) . . . . ?
Rh1 C21 C22 C23 -63.8(3) . . . . ?
C20 C21 C22 C27 -178.1(4) . . . . ?
C26 C21 C22 C27 1.4(7) . . . . ?
Rh1 C21 C22 C27 122.2(4) . . . . ?
C20 C21 C22 Rh1 59.7(3) . . . . ?
C26 C21 C22 Rh1 -120.8(4) . . . . ?
C21 C22 C23 C24 3.4(5) . . . . ?
C27 C22 C23 C24 177.5(4) . . . . ?
Rh1 C22 C23 C24 -59.5(3) . . . . ?
C21 C22 C23 C28 -174.4(4) . . . . ?
C27 C22 C23 C28 -0.3(7) . . . . ?
Rh1 C22 C23 C28 122.7(5) . . . . ?
C21 C22 C23 Rh1 62.9(3) . . . . ?
C27 C22 C23 Rh1 -123.0(4) . . . . ?
C22 C23 C24 C20 -1.5(5) . . . . ?
C28 C23 C24 C20 176.3(4) . . . . ?
Rh1 C23 C24 C20 -60.6(3) . . . . ?
C22 C23 C24 C29 -179.7(4) . . . . ?
C28 C23 C24 C29 -1.9(8) . . . . ?
Rh1 C23 C24 C29 121.2(5) . . . . ?
C22 C23 C24 Rh1 59.1(3) . . . . ?
C28 C23 C24 Rh1 -123.1(5) . . . . ?
C21 C20 C24 C23 -1.0(5) . . . . ?
C25 C20 C24 C23 -177.1(4) . . . . ?
Rh1 C20 C24 C23 62.3(3) . . . . ?
C21 C20 C24 C29 177.3(4) . . . . ?
C25 C20 C24 C29 1.2(7) . . . . ?
Rh1 C20 C24 C29 -119.5(5) . . . . ?
C21 C20 C24 Rh1 -63.2(3) . . . . ?
C25 C20 C24 Rh1 120.7(4) . . . . ?
N5 N4 C30 C31 0.2(5) . . . . ?
N5 N4 C30 C33 -177.6(4) . . . . ?
N5 N6 C31 C30 0.2(5) . . . . ?
N5 N6 C31 C32 -175.2(4) . . . . ?
N4 C30 C31 N6 -0.3(5) . . . . ?
C33 C30 C31 N6 177.2(5) . . . . ?
N4 C30 C31 C32 174.9(5) . . . . ?
C33 C30 C31 C32 -7.6(9) . . . . ?
C34 O1 C32 O2 0.4(10) . . . . ?
C34 O1 C32 C31 -178.6(5) . . . . ?
N6 C31 C32 O2 154.3(6) . . . . ?
C30 C31 C32 O2 -20.2(10) . . . . ?
N6 C31 C32 O1 -26.7(8) . . . . ?
C30 C31 C32 O1 158.9(5) . . . . ?
C36 O3 C33 O4 -0.7(11) . . . . ?
C36 O3 C33 C30 173.9(7) . . . . ?
N4 C30 C33 O4 -53.6(8) . . . . ?
C31 C30 C33 O4 129.1(7) . . . . ?
N4 C30 C33 O3 132.0(5) . . . . ?
C31 C30 C33 O3 -45.3(8) . . . . ?
C32 O1 C34 C35 172.6(7) . . . . ?
C33 O3 C36 C37 -151.7(7) . . . . ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 1575301'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H28 Cl3 N6 Rh'
_chemical_formula_sum            'C29 H28 Cl3 N6 Rh'
_chemical_formula_weight         669.83

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'
Cl Cl 0.1484 0.1585 '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'
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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.070(5)
_cell_length_b                   15.118(5)
_cell_length_c                   24.291(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2964(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4432
_cell_measurement_theta_min      2.8164
_cell_measurement_theta_max      29.0541

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.876
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7931
_exptl_absorpt_correction_T_max  0.9417
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            13534
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.822
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6040
_reflns_number_gt                5524
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_max     0.999
_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       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX 2014'
_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)+(0.0365P)²+0.0600P] 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 2011 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6040
_refine_ls_number_parameters     421
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.004
_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 -0.03196(5) 0.43716(2) 0.92718(2) 0.03519(12) Uani 1 1 d . . . . .
Cl1 Cl 0.0943(4) 0.40770(13) 0.78016(8) 0.0875(10) Uani 0.883(4) 1 d D . P A 1
Cl2 Cl -0.0184(2) 0.73682(9) 1.00287(7) 0.0633(4) Uani 1 1 d . . . . .
Cl3 Cl 0.2139(3) 0.85390(12) 0.88046(9) 0.0820(6) Uani 1 1 d . . . . .
N1 N 0.0736(6) 0.5548(3) 0.95929(16) 0.0389(11) Uani 1 1 d . . . . .
N2 N 0.0446(7) 0.5356(2) 0.87079(16) 0.0417(11) Uani 1 1 d D . . . .
N3 N 0.1990(6) 0.6617(3) 0.90143(19) 0.0474(12) Uani 1 1 d . . . . .
H3 H 0.206332 0.698270 0.928451 0.057 Uiso 1 1 calc R U . . .
N4 N 0.2176(6) 0.3911(3) 0.9230(2) 0.0524(12) Uani 1 1 d . . . . .
N5 N 0.2561(7) 0.3339(3) 0.8949(2) 0.0515(13) Uani 1 1 d . . . . .
N6 N 0.3039(9) 0.2745(4) 0.8675(3) 0.086(2) Uani 1 1 d . . . . .
C1 C 0.1070(7) 0.5876(3) 0.9100(2) 0.0378(13) Uani 1 1 d . . . . .
C2 C 0.1403(7) 0.5793(3) 1.0101(2) 0.0385(13) Uani 1 1 d . . . . .
C3 C 0.1059(8) 0.6597(4) 1.0357(2) 0.0472(14) Uani 1 1 d . . . . .
C4 C 0.1643(9) 0.6777(5) 1.0882(3) 0.0607(18) Uani 1 1 d . . . . .
H4 H 0.143434 0.732531 1.104136 0.073 Uiso 1 1 calc R U . . .
C5 C 0.2516(10) 0.6158(5) 1.1167(3) 0.074(2) Uani 1 1 d . . . . .
H5 H 0.288159 0.627686 1.152253 0.089 Uiso 1 1 calc R U . . .
C6 C 0.2852(10) 0.5362(5) 1.0928(3) 0.070(2) Uani 1 1 d . . . . .
H6 H 0.344466 0.493801 1.112375 0.084 Uiso 1 1 calc R U . . .
C7 C 0.2325(9) 0.5178(4) 1.0400(3) 0.0544(16) Uani 1 1 d . . . . .
H7 H 0.258816 0.463634 1.024074 0.065 Uiso 1 1 calc R U . . .
C8 C -0.0090(11) 0.5656(4) 0.8193(2) 0.0365(16) Uani 0.883(4) 1 d D . P A 1
C9 C 0.0002(9) 0.5100(4) 0.7736(2) 0.0489(19) Uani 0.883(4) 1 d D . P A 1
C10 C -0.0597(15) 0.5340(6) 0.7232(3) 0.067(3) Uani 0.883(4) 1 d D . P A 1
H10 H -0.053210 0.494617 0.693819 0.081 Uiso 0.883(4) 1 calc R U P A 1
C11 C -0.1286(14) 0.6149(7) 0.7156(4) 0.075(3) Uani 0.883(4) 1 d D . P A 1
H11 H -0.168980 0.631592 0.681269 0.091 Uiso 0.883(4) 1 calc R U P A 1
C12 C -0.1377(10) 0.6725(5) 0.7603(4) 0.065(2) Uani 0.883(4) 1 d D . P A 1
H12 H -0.182966 0.728597 0.755582 0.078 Uiso 0.883(4) 1 calc R U P A 1
C13 C -0.0807(8) 0.6476(5) 0.8112(3) 0.0461(17) Uani 0.883(4) 1 d D . P A 1
H13 H -0.090534 0.686445 0.840663 0.055 Uiso 0.883(4) 1 calc R U P A 1
C14 C 0.2829(7) 0.6845(4) 0.8530(2) 0.0438(13) Uani 1 1 d . . . . .
C15 C 0.3528(8) 0.6216(5) 0.8191(3) 0.0602(18) Uani 1 1 d . . . . .
H15 H 0.346086 0.562023 0.828336 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4335(9) 0.6474(6) 0.7710(3) 0.084(2) Uani 1 1 d . . . . .
H16 H 0.477720 0.604754 0.747650 0.101 Uiso 1 1 calc R U . . .
C17 C 0.4481(11) 0.7354(7) 0.7579(3) 0.087(3) Uani 1 1 d . . . . .
H17 H 0.502637 0.752169 0.725852 0.104 Uiso 1 1 calc R U . . .
C18 C 0.3831(10) 0.7980(6) 0.7918(3) 0.079(2) Uani 1 1 d . . . . .
H18 H 0.396491 0.857454 0.783117 0.094 Uiso 1 1 calc R U . . .
C19 C 0.2976(8) 0.7748(4) 0.8388(3) 0.0589(18) Uani 1 1 d . . . . .
C20 C -0.1797(8) 0.3227(4) 0.9094(3) 0.0487(16) Uani 1 1 d . . . . .
C21 C -0.1371(8) 0.3235(3) 0.9663(3) 0.0482(15) Uani 1 1 d . . . . .
C22 C -0.2045(8) 0.4016(4) 0.9900(2) 0.0484(15) Uani 1 1 d . . . . .
C23 C -0.2881(7) 0.4494(4) 0.9474(3) 0.0486(14) Uani 1 1 d . . . . .
C24 C -0.2749(8) 0.3997(4) 0.8981(3) 0.0474(15) Uani 1 1 d . . . . .
C25 C -0.1443(11) 0.2486(4) 0.8693(3) 0.075(2) Uani 1 1 d . . . . .
H25A H -0.134550 0.272293 0.832790 0.113 Uiso 1 1 calc R U . . .
H25B H -0.233254 0.206455 0.870350 0.113 Uiso 1 1 calc R U . . .
H25C H -0.042534 0.219869 0.879331 0.113 Uiso 1 1 calc R U . . .
C26 C -0.0381(10) 0.2537(4) 0.9945(3) 0.0692(19) Uani 1 1 d . . . . .
H26A H 0.048471 0.233652 0.970501 0.104 Uiso 1 1 calc R U . . .
H26B H -0.108956 0.204915 1.003815 0.104 Uiso 1 1 calc R U . . .
H26C H 0.009758 0.277627 1.027515 0.104 Uiso 1 1 calc R U . . .
C27 C -0.1927(10) 0.4287(5) 1.0488(3) 0.075(2) Uani 1 1 d . . . . .
H27A H -0.101906 0.398341 1.065958 0.113 Uiso 1 1 calc R U . . .
H27B H -0.293894 0.413975 1.067430 0.113 Uiso 1 1 calc R U . . .
H27C H -0.174629 0.491414 1.050928 0.113 Uiso 1 1 calc R U . . .
C28 C -0.3799(10) 0.5350(4) 0.9550(3) 0.080(2) Uani 1 1 d . . . . .
H28A H -0.331021 0.567758 0.984636 0.120 Uiso 1 1 calc R U . . .
H28B H -0.493912 0.522776 0.963357 0.120 Uiso 1 1 calc R U . . .
H28C H -0.373579 0.569044 0.921671 0.120 Uiso 1 1 calc R U . . .
C29 C -0.3495(9) 0.4257(5) 0.8440(3) 0.074(2) Uani 1 1 d . . . . .
H29A H -0.344569 0.488818 0.840000 0.111 Uiso 1 1 calc R U . . .
H29B H -0.462927 0.406706 0.842694 0.111 Uiso 1 1 calc R U . . .
H29C H -0.288718 0.398254 0.814627 0.111 Uiso 1 1 calc R U . . .
Cl1A Cl -0.124(2) 0.7018(10) 0.8315(7) 0.069(5) Uani 0.117(4) 1 d D . P A 2
C8A C -0.007(10) 0.537(3) 0.8154(12) 0.038(13) Uani 0.117(4) 1 d D . P A 2
C9A C -0.073(8) 0.612(2) 0.7918(13) 0.053(15) Uani 0.117(4) 1 d D . P A 2
C10A C -0.118(7) 0.616(3) 0.7374(13) 0.036(9) Uani 0.117(4) 1 d D . P A 2
H10A H -0.167606 0.665758 0.722357 0.043 Uiso 0.117(4) 1 calc R U P A 2
C11A C -0.088(9) 0.543(3) 0.7064(16) 0.036(10) Uani 0.117(4) 1 d D . P A 2
H11A H -0.113169 0.544582 0.669040 0.043 Uiso 0.117(4) 1 calc R U P A 2
C12A C -0.021(8) 0.466(3) 0.7287(16) 0.075(18) Uani 0.117(4) 1 d D . P A 2
H12A H -0.022702 0.413631 0.708786 0.090 Uiso 0.117(4) 1 calc R U P A 2
C13A C 0.046(7) 0.469(3) 0.7805(13) 0.048(13) Uani 0.117(4) 1 d D . P A 2
H13A H 0.124896 0.427940 0.791865 0.058 Uiso 0.117(4) 1 calc R U P A 2


_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 N2 2.115(4) . ?
Rh1 N1 2.120(4) . ?
Rh1 C23 2.133(6) . ?
Rh1 N4 2.133(5) . ?
Rh1 C22 2.135(6) . ?
Rh1 C21 2.138(5) . ?
Rh1 C20 2.145(6) . ?
Rh1 C24 2.160(6) . ?
Rh1 C1 2.569(5) . ?
Cl1 C9 1.730(7) . ?
Cl2 C3 1.733(6) . ?
Cl3 C19 1.707(8) . ?
N1 C1 1.323(6) . ?
N1 C2 1.397(6) . ?
N2 C1 1.333(6) . ?
N2 C8 1.398(7) . ?
N2 C8A 1.41(2) . ?
N3 C1 1.361(6) . ?
N3 C14 1.401(7) . ?
N3 H3 0.8600 . ?
N4 N5 1.146(7) . ?
N5 N6 1.181(7) . ?
C2 C3 1.392(7) . ?
C2 C7 1.394(8) . ?
C3 C4 1.388(8) . ?
C4 C5 1.361(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.383(9) . ?
C8 C9 1.396(8) . ?
C9 C10 1.366(10) . ?
C10 C11 1.356(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.378(9) . ?
C14 C19 1.413(8) . ?
C15 C16 1.393(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.359(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(10) . ?
C18 H18 0.9300 . ?
C20 C24 1.421(8) . ?
C20 C21 1.424(9) . ?
C20 C25 1.512(8) . ?
C21 C22 1.421(8) . ?
C21 C26 1.491(8) . ?
C22 C23 1.430(8) . ?
C22 C27 1.490(8) . ?
C23 C24 1.418(8) . ?
C23 C28 1.502(8) . ?
C24 C29 1.498(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
Cl1A C9A 1.71(2) . ?
C8A C9A 1.38(2) . ?
C8A C13A 1.40(3) . ?
C9A C10A 1.37(3) . ?
C10A C11A 1.35(3) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.39(3) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.37(3) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?

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
N2 Rh1 N1 62.01(16) . . ?
N2 Rh1 C23 111.8(2) . . ?
N1 Rh1 C23 103.4(2) . . ?
N2 Rh1 N4 85.6(2) . . ?
N1 Rh1 N4 84.94(19) . . ?
C23 Rh1 N4 162.6(2) . . ?
N2 Rh1 C22 146.2(2) . . ?
N1 Rh1 C22 102.15(18) . . ?
C23 Rh1 C22 39.2(2) . . ?
N4 Rh1 C22 124.6(2) . . ?
N2 Rh1 C21 165.7(2) . . ?
N1 Rh1 C21 132.0(2) . . ?
C23 Rh1 C21 65.3(2) . . ?
N4 Rh1 C21 97.7(2) . . ?
C22 Rh1 C21 38.9(2) . . ?
N2 Rh1 C20 126.8(2) . . ?
N1 Rh1 C20 166.9(2) . . ?
C23 Rh1 C20 65.0(2) . . ?
N4 Rh1 C20 104.6(2) . . ?
C22 Rh1 C20 65.1(2) . . ?
C21 Rh1 C20 38.8(2) . . ?
N2 Rh1 C24 103.8(2) . . ?
N1 Rh1 C24 134.8(2) . . ?
C23 Rh1 C24 38.6(2) . . ?
N4 Rh1 C24 139.1(2) . . ?
C22 Rh1 C24 64.9(2) . . ?
C21 Rh1 C24 64.8(2) . . ?
C20 Rh1 C24 38.6(2) . . ?
N2 Rh1 C1 31.19(15) . . ?
N1 Rh1 C1 30.93(16) . . ?
C23 Rh1 C1 112.5(2) . . ?
N4 Rh1 C1 82.49(18) . . ?
C22 Rh1 C1 128.58(18) . . ?
C21 Rh1 C1 163.0(2) . . ?
C20 Rh1 C1 157.5(2) . . ?
C24 Rh1 C1 125.1(2) . . ?
C1 N1 C2 128.5(4) . . ?
C1 N1 Rh1 93.6(3) . . ?
C2 N1 Rh1 134.6(3) . . ?
C1 N2 C8 124.4(4) . . ?
C1 N2 C8A 142(2) . . ?
C1 N2 Rh1 93.5(3) . . ?
C8 N2 Rh1 135.8(5) . . ?
C8A N2 Rh1 123(3) . . ?
C1 N3 C14 126.5(5) . . ?
C1 N3 H3 116.7 . . ?
C14 N3 H3 116.7 . . ?
N5 N4 Rh1 122.1(5) . . ?
N4 N5 N6 176.2(7) . . ?
N1 C1 N2 110.4(4) . . ?
N1 C1 N3 123.9(5) . . ?
N2 C1 N3 125.6(5) . . ?
N1 C1 Rh1 55.4(2) . . ?
N2 C1 Rh1 55.3(2) . . ?
N3 C1 Rh1 172.8(4) . . ?
C3 C2 C7 117.2(5) . . ?
C3 C2 N1 123.3(5) . . ?
C7 C2 N1 119.2(5) . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 Cl2 119.2(5) . . ?
C2 C3 Cl2 119.9(4) . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.6(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 120.8(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 120.9(6) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C13 C8 C9 116.6(6) . . ?
C13 C8 N2 123.2(5) . . ?
C9 C8 N2 120.1(5) . . ?
C10 C9 C8 122.3(7) . . ?
C10 C9 Cl1 118.4(6) . . ?
C8 C9 Cl1 119.2(5) . . ?
C11 C10 C9 120.4(7) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 118.7(7) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 120.8(8) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 121.1(7) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C15 C14 N3 122.0(5) . . ?
C15 C14 C19 119.1(6) . . ?
N3 C14 C19 118.9(5) . . ?
C14 C15 C16 119.9(7) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.4(8) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.1(7) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 121.1(7) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 119.3(7) . . ?
C18 C19 Cl3 120.7(6) . . ?
C14 C19 Cl3 119.9(5) . . ?
C24 C20 C21 108.1(5) . . ?
C24 C20 C25 125.8(6) . . ?
C21 C20 C25 125.9(6) . . ?
C24 C20 Rh1 71.3(3) . . ?
C21 C20 Rh1 70.3(3) . . ?
C25 C20 Rh1 128.5(5) . . ?
C22 C21 C20 108.0(5) . . ?
C22 C21 C26 127.3(6) . . ?
C20 C21 C26 124.7(6) . . ?
C22 C21 Rh1 70.4(3) . . ?
C20 C21 Rh1 70.9(3) . . ?
C26 C21 Rh1 124.1(5) . . ?
C21 C22 C23 107.9(5) . . ?
C21 C22 C27 126.4(6) . . ?
C23 C22 C27 125.7(6) . . ?
C21 C22 Rh1 70.7(3) . . ?
C23 C22 Rh1 70.4(3) . . ?
C27 C22 Rh1 125.0(4) . . ?
C24 C23 C22 107.9(5) . . ?
C24 C23 C28 126.6(6) . . ?
C22 C23 C28 125.4(6) . . ?
C24 C23 Rh1 71.7(3) . . ?
C22 C23 Rh1 70.5(3) . . ?
C28 C23 Rh1 125.5(4) . . ?
C23 C24 C20 108.2(6) . . ?
C23 C24 C29 124.9(6) . . ?
C20 C24 C29 127.0(6) . . ?
C23 C24 Rh1 69.7(3) . . ?
C20 C24 Rh1 70.2(4) . . ?
C29 C24 Rh1 125.6(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C9A C8A C13A 118(3) . . ?
C9A C8A N2 121(2) . . ?
C13A C8A N2 119(3) . . ?
C10A C9A C8A 122(2) . . ?
C10A C9A Cl1A 117(2) . . ?
C8A C9A Cl1A 121(2) . . ?
C11A C10A C9A 117(3) . . ?
C11A C10A H10A 121.4 . . ?
C9A C10A H10A 121.4 . . ?
C10A C11A C12A 122(3) . . ?
C10A C11A H11A 118.9 . . ?
C12A C11A H11A 118.9 . . ?
C13A C12A C11A 119(3) . . ?
C13A C12A H12A 120.5 . . ?
C11A C12A H12A 120.5 . . ?
C12A C13A C8A 117(3) . . ?
C12A C13A H13A 121.4 . . ?
C8A C13A H13A 121.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 167.4(5) . . . . ?
Rh1 N1 C1 N2 5.8(5) . . . . ?
C2 N1 C1 N3 -9.7(9) . . . . ?
Rh1 N1 C1 N3 -171.3(5) . . . . ?
C2 N1 C1 Rh1 161.6(6) . . . . ?
C8 N2 C1 N1 150.1(6) . . . . ?
C8A N2 C1 N1 157(5) . . . . ?
Rh1 N2 C1 N1 -5.8(5) . . . . ?
C8 N2 C1 N3 -32.8(10) . . . . ?
C8A N2 C1 N3 -26(5) . . . . ?
Rh1 N2 C1 N3 171.2(5) . . . . ?
C8 N2 C1 Rh1 155.9(7) . . . . ?
C8A N2 C1 Rh1 163(5) . . . . ?
C14 N3 C1 N1 158.0(5) . . . . ?
C14 N3 C1 N2 -18.7(9) . . . . ?
C1 N1 C2 C3 69.9(8) . . . . ?
Rh1 N1 C2 C3 -136.3(5) . . . . ?
C1 N1 C2 C7 -116.8(6) . . . . ?
Rh1 N1 C2 C7 37.0(8) . . . . ?
C7 C2 C3 C4 1.1(9) . . . . ?
N1 C2 C3 C4 174.6(5) . . . . ?
C7 C2 C3 Cl2 -176.1(5) . . . . ?
N1 C2 C3 Cl2 -2.7(8) . . . . ?
C2 C3 C4 C5 -2.3(10) . . . . ?
Cl2 C3 C4 C5 175.0(6) . . . . ?
C3 C4 C5 C6 1.5(12) . . . . ?
C4 C5 C6 C7 0.3(12) . . . . ?
C5 C6 C7 C2 -1.5(11) . . . . ?
C3 C2 C7 C6 0.7(10) . . . . ?
N1 C2 C7 C6 -173.0(6) . . . . ?
C1 N2 C8 C13 -33.3(12) . . . . ?
Rh1 N2 C8 C13 111.0(7) . . . . ?
C1 N2 C8 C9 150.4(7) . . . . ?
Rh1 N2 C8 C9 -65.4(10) . . . . ?
C13 C8 C9 C10 -0.7(13) . . . . ?
N2 C8 C9 C10 175.9(9) . . . . ?
C13 C8 C9 Cl1 178.0(6) . . . . ?
N2 C8 C9 Cl1 -5.4(11) . . . . ?
C8 C9 C10 C11 1.3(16) . . . . ?
Cl1 C9 C10 C11 -177.5(9) . . . . ?
C9 C10 C11 C12 -0.4(17) . . . . ?
C10 C11 C12 C13 -1.1(15) . . . . ?
C11 C12 C13 C8 1.6(12) . . . . ?
C9 C8 C13 C12 -0.7(12) . . . . ?
N2 C8 C13 C12 -177.2(7) . . . . ?
C1 N3 C14 C15 -33.4(9) . . . . ?
C1 N3 C14 C19 147.2(6) . . . . ?
N3 C14 C15 C16 179.3(6) . . . . ?
C19 C14 C15 C16 -1.3(10) . . . . ?
C14 C15 C16 C17 1.9(11) . . . . ?
C15 C16 C17 C18 -0.3(13) . . . . ?
C16 C17 C18 C19 -1.9(13) . . . . ?
C17 C18 C19 C14 2.4(11) . . . . ?
C17 C18 C19 Cl3 -179.1(6) . . . . ?
C15 C14 C19 C18 -0.8(10) . . . . ?
N3 C14 C19 C18 178.6(6) . . . . ?
C15 C14 C19 Cl3 -179.3(5) . . . . ?
N3 C14 C19 Cl3 0.1(8) . . . . ?
C24 C20 C21 C22 -0.6(7) . . . . ?
C25 C20 C21 C22 -175.1(6) . . . . ?
Rh1 C20 C21 C22 61.0(4) . . . . ?
C24 C20 C21 C26 179.6(6) . . . . ?
C25 C20 C21 C26 5.1(10) . . . . ?
Rh1 C20 C21 C26 -118.8(6) . . . . ?
C24 C20 C21 Rh1 -61.6(4) . . . . ?
C25 C20 C21 Rh1 123.9(7) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C26 C21 C22 C23 179.3(6) . . . . ?
Rh1 C21 C22 C23 60.8(4) . . . . ?
C20 C21 C22 C27 178.9(6) . . . . ?
C26 C21 C22 C27 -1.3(10) . . . . ?
Rh1 C21 C22 C27 -119.8(6) . . . . ?
C20 C21 C22 Rh1 -61.2(4) . . . . ?
C26 C21 C22 Rh1 118.5(7) . . . . ?
C21 C22 C23 C24 1.3(6) . . . . ?
C27 C22 C23 C24 -178.0(6) . . . . ?
Rh1 C22 C23 C24 62.4(4) . . . . ?
C21 C22 C23 C28 178.7(6) . . . . ?
C27 C22 C23 C28 -0.7(10) . . . . ?
Rh1 C22 C23 C28 -120.3(6) . . . . ?
C21 C22 C23 Rh1 -61.1(4) . . . . ?
C27 C22 C23 Rh1 119.6(6) . . . . ?
C22 C23 C24 C20 -1.7(7) . . . . ?
C28 C23 C24 C20 -179.0(6) . . . . ?
Rh1 C23 C24 C20 59.8(4) . . . . ?
C22 C23 C24 C29 178.5(6) . . . . ?
C28 C23 C24 C29 1.2(10) . . . . ?
Rh1 C23 C24 C29 -119.9(6) . . . . ?
C22 C23 C24 Rh1 -61.6(4) . . . . ?
C28 C23 C24 Rh1 121.1(6) . . . . ?
C21 C20 C24 C23 1.5(7) . . . . ?
C25 C20 C24 C23 176.0(6) . . . . ?
Rh1 C20 C24 C23 -59.5(4) . . . . ?
C21 C20 C24 C29 -178.8(6) . . . . ?
C25 C20 C24 C29 -4.3(10) . . . . ?
Rh1 C20 C24 C29 120.2(6) . . . . ?
C21 C20 C24 Rh1 61.0(4) . . . . ?
C25 C20 C24 Rh1 -124.5(7) . . . . ?
C1 N2 C8A C9A -31(10) . . . . ?
Rh1 N2 C8A C9A 129(6) . . . . ?
C1 N2 C8A C13A 133(4) . . . . ?
Rh1 N2 C8A C13A -67(8) . . . . ?
C13A C8A C9A C10A 14(11) . . . . ?
N2 C8A C9A C10A 177(6) . . . . ?
C13A C8A C9A Cl1A -174(6) . . . . ?
N2 C8A C9A Cl1A -10(10) . . . . ?
C8A C9A C10A C11A -3(11) . . . . ?
Cl1A C9A C10A C11A -176(6) . . . . ?
C9A C10A C11A C12A 3(11) . . . . ?
C10A C11A C12A C13A -13(11) . . . . ?
C11A C12A C13A C8A 23(10) . . . . ?
C9A C8A C13A C12A -23(10) . . . . ?
N2 C8A C13A C12A 173(6) . . . . ?

_refine_diff_density_max         0.836
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.060

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

data_11
_database_code_depnum_ccdc_archive 'CCDC 1575298'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H37 Cl N3 Rh'
_chemical_formula_sum            'C32 H37 Cl N3 Rh'
_chemical_formula_weight         602.00

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'
Cl Cl 0.1484 0.1585 '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'
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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   8.5148(5)
_cell_length_b                   23.9553(15)
_cell_length_c                   15.3322(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.954(6)
_cell_angle_gamma                90
_cell_volume                     3021.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9595
_cell_measurement_theta_min      3.2274
_cell_measurement_theta_max      29.0451

_exptl_crystal_description       Needles
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.678
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60046
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            21574
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.234
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6154
_reflns_number_gt                5836
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX 2014'
_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)+(0.0317P)²+0.2717P] 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 2703 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6154
_refine_ls_number_parameters     435
_refine_ls_number_restraints     1060
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0603
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.073
_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 0.96825(2) 0.28295(2) 0.41585(2) 0.04709(9) Uani 1 1 d D U . . .
Cl1 Cl 0.67380(14) 0.28131(5) 0.36656(9) 0.0676(3) Uani 1 1 d . U . . .
N1 N 0.9646(5) 0.28645(13) 0.5532(3) 0.0516(10) Uani 1 1 d . U . . .
N2 N 0.9621(5) 0.20720(13) 0.4849(2) 0.0564(8) Uani 1 1 d . U . . .
N3 N 0.9093(5) 0.20622(14) 0.6323(3) 0.0602(9) Uani 1 1 d . U . . .
H3 H 0.954576 0.219242 0.685059 0.072 Uiso 1 1 calc R U . . .
C1 C 0.9455(5) 0.23213(17) 0.5586(3) 0.0495(8) Uani 1 1 d . U . . .
C2 C 0.9206(5) 0.32584(15) 0.6110(3) 0.0496(8) Uani 1 1 d . U . . .
C3 C 1.0131(6) 0.3327(2) 0.6984(3) 0.0702(12) Uani 1 1 d . U . . .
H3A H 1.104597 0.310485 0.719767 0.084 Uiso 1 1 calc R U . . .
C4 C 0.9723(7) 0.3717(2) 0.7546(3) 0.0776(13) Uani 1 1 d . U . . .
H4 H 1.035847 0.374898 0.813609 0.093 Uiso 1 1 calc R U . . .
C5 C 0.8411(7) 0.4059(2) 0.7260(4) 0.0697(13) Uani 1 1 d . U . . .
C6 C 0.7503(7) 0.4001(2) 0.6377(4) 0.0797(15) Uani 1 1 d . U . . .
H6 H 0.660863 0.423200 0.616293 0.096 Uiso 1 1 calc R U . . .
C7 C 0.7888(6) 0.36061(18) 0.5797(3) 0.0657(11) Uani 1 1 d . U . . .
H7 H 0.726241 0.357713 0.520415 0.079 Uiso 1 1 calc R U . . .
C8 C 0.7973(9) 0.4489(2) 0.7864(5) 0.117(2) Uani 1 1 d . U . . .
H8A H 0.701841 0.468680 0.754190 0.175 Uiso 1 1 calc R U . . .
H8B H 0.776362 0.430980 0.838260 0.175 Uiso 1 1 calc R U . . .
H8C H 0.885710 0.474777 0.805662 0.175 Uiso 1 1 calc R U . . .
C9 C 0.9755(5) 0.15126(17) 0.4674(3) 0.0510(9) Uani 1 1 d . U . . .
C10 C 0.9109(6) 0.1304(2) 0.3811(3) 0.0666(12) Uani 1 1 d . U . . .
H10 H 0.857233 0.154238 0.335277 0.080 Uiso 1 1 calc R U . . .
C11 C 0.9254(7) 0.0746(2) 0.3628(4) 0.0767(13) Uani 1 1 d . U . . .
H11 H 0.879603 0.061647 0.304662 0.092 Uiso 1 1 calc R U . . .
C12 C 1.0049(7) 0.03765(19) 0.4271(4) 0.0770(16) Uani 1 1 d . U . . .
C13 C 1.0667(7) 0.0582(2) 0.5104(4) 0.0778(13) Uani 1 1 d . U . . .
H13 H 1.120525 0.033812 0.555427 0.093 Uiso 1 1 calc R U . . .
C14 C 1.0549(6) 0.11307(19) 0.5326(3) 0.0673(11) Uani 1 1 d . U . . .
H14 H 1.099940 0.124966 0.591509 0.081 Uiso 1 1 calc R U . . .
C15 C 1.0242(9) -0.0238(2) 0.4061(5) 0.114(2) Uani 1 1 d . U . . .
H15A H 0.972594 -0.030756 0.343589 0.171 Uiso 1 1 calc R U . . .
H15B H 1.137726 -0.032717 0.418195 0.171 Uiso 1 1 calc R U . . .
H15C H 0.974618 -0.046475 0.443127 0.171 Uiso 1 1 calc R U . . .
C16 C 0.8053(5) 0.16082(16) 0.6270(3) 0.0548(9) Uani 1 1 d . U . . .
C17 C 0.6810(6) 0.1500(2) 0.5506(3) 0.0678(11) Uani 1 1 d . U . . .
H17 H 0.661652 0.174617 0.502007 0.081 Uiso 1 1 calc R U . . .
C18 C 0.5868(6) 0.1035(2) 0.5463(4) 0.0823(14) Uani 1 1 d . U . . .
H18 H 0.505614 0.096249 0.494006 0.099 Uiso 1 1 calc R U . . .
C19 C 0.6096(8) 0.0669(3) 0.6181(5) 0.0869(16) Uani 1 1 d . U . . .
C20 C 0.7274(8) 0.0797(2) 0.6952(4) 0.0875(17) Uani 1 1 d . U . . .
H20 H 0.740142 0.056753 0.745499 0.105 Uiso 1 1 calc R U . . .
C21 C 0.8267(6) 0.1252(2) 0.7005(3) 0.0700(12) Uani 1 1 d . U . . .
H21 H 0.907906 0.132153 0.752905 0.084 Uiso 1 1 calc R U . . .
C22 C 0.5101(10) 0.0143(3) 0.6129(7) 0.148(3) Uani 1 1 d . U . . .
H22A H 0.434046 0.011882 0.554622 0.223 Uiso 1 1 calc R U . . .
H22B H 0.580914 -0.017588 0.621763 0.223 Uiso 1 1 calc R U . . .
H22C H 0.452153 0.015004 0.658884 0.223 Uiso 1 1 calc R U . . .
C23 C 1.2072(14) 0.3121(6) 0.4218(8) 0.065(2) Uani 0.543(8) 1 d D U P A 1
C24 C 1.1012(14) 0.3584(4) 0.4035(8) 0.067(2) Uani 0.543(8) 1 d D U P A 1
C25 C 0.9842(11) 0.3492(4) 0.3219(7) 0.0644(18) Uani 0.543(8) 1 d D U P A 1
C26 C 1.0164(16) 0.2965(6) 0.2870(7) 0.061(2) Uani 0.543(8) 1 d D U P A 1
C27 C 1.1593(14) 0.2747(4) 0.3475(8) 0.0627(19) Uani 0.543(8) 1 d D U P A 1
C28 C 1.3557(14) 0.3066(9) 0.4999(9) 0.129(5) Uani 0.543(8) 1 d D U P A 1
H28A H 1.447439 0.322963 0.483987 0.193 Uiso 0.543(8) 1 calc R U P A 1
H28B H 1.376979 0.267817 0.513907 0.193 Uiso 0.543(8) 1 calc R U P A 1
H28C H 1.337361 0.325502 0.551581 0.193 Uiso 0.543(8) 1 calc R U P A 1
C29 C 1.1109(19) 0.4106(5) 0.4631(11) 0.124(5) Uani 0.543(8) 1 d D U P A 1
H29A H 1.003320 0.424414 0.458563 0.187 Uiso 0.543(8) 1 calc R U P A 1
H29B H 1.173742 0.438846 0.443175 0.187 Uiso 0.543(8) 1 calc R U P A 1
H29C H 1.161874 0.401060 0.524712 0.187 Uiso 0.543(8) 1 calc R U P A 1
C30 C 0.8477(15) 0.3904(6) 0.2800(11) 0.123(5) Uani 0.543(8) 1 d D U P A 1
H30A H 0.745465 0.375557 0.284708 0.185 Uiso 0.543(8) 1 calc R U P A 1
H30B H 0.844260 0.396116 0.217547 0.185 Uiso 0.543(8) 1 calc R U P A 1
H30C H 0.867796 0.425384 0.311495 0.185 Uiso 0.543(8) 1 calc R U P A 1
C31 C 0.9227(19) 0.2742(6) 0.1974(7) 0.113(5) Uani 0.543(8) 1 d D U P A 1
H31A H 0.976703 0.241806 0.182317 0.170 Uiso 0.543(8) 1 calc R U P A 1
H31B H 0.916224 0.302288 0.151934 0.170 Uiso 0.543(8) 1 calc R U P A 1
H31C H 0.815045 0.264219 0.200440 0.170 Uiso 0.543(8) 1 calc R U P A 1
C32 C 1.2384(18) 0.2205(4) 0.3360(12) 0.110(5) Uani 0.543(8) 1 d D U P A 1
H32A H 1.318589 0.226616 0.303022 0.166 Uiso 0.543(8) 1 calc R U P A 1
H32B H 1.157707 0.194899 0.303364 0.166 Uiso 0.543(8) 1 calc R U P A 1
H32C H 1.289710 0.205197 0.394248 0.166 Uiso 0.543(8) 1 calc R U P A 1
C23A C 1.2007(13) 0.2734(5) 0.3929(9) 0.062(2) Uani 0.457(8) 1 d D U P A 2
C24A C 1.188(2) 0.3276(6) 0.4291(10) 0.069(3) Uani 0.457(8) 1 d D U P A 2
C25A C 1.0573(18) 0.3548(4) 0.3662(10) 0.067(2) Uani 0.457(8) 1 d D U P A 2
C26A C 1.0000(15) 0.3177(6) 0.2919(8) 0.062(2) Uani 0.457(8) 1 d D U P A 2
C27A C 1.0858(16) 0.2673(5) 0.3075(8) 0.060(2) Uani 0.457(8) 1 d D U P A 2
C28A C 1.3245(17) 0.2282(7) 0.4335(13) 0.118(6) Uani 0.457(8) 1 d D U P A 2
H28D H 1.268493 0.195230 0.444757 0.177 Uiso 0.457(8) 1 calc R U P A 2
H28E H 1.394331 0.241361 0.489264 0.177 Uiso 0.457(8) 1 calc R U P A 2
H28F H 1.388455 0.219474 0.392114 0.177 Uiso 0.457(8) 1 calc R U P A 2
C29A C 1.285(2) 0.3512(9) 0.5164(9) 0.132(6) Uani 0.457(8) 1 d D U P A 2
H29D H 1.212968 0.368644 0.547275 0.197 Uiso 0.457(8) 1 calc R U P A 2
H29E H 1.359880 0.378311 0.504981 0.197 Uiso 0.457(8) 1 calc R U P A 2
H29F H 1.343622 0.321711 0.553228 0.197 Uiso 0.457(8) 1 calc R U P A 2
C30A C 0.987(3) 0.4124(5) 0.3753(15) 0.125(6) Uani 0.457(8) 1 d D U P A 2
H30D H 0.886595 0.408508 0.391677 0.187 Uiso 0.457(8) 1 calc R U P A 2
H30E H 0.968889 0.431787 0.318723 0.187 Uiso 0.457(8) 1 calc R U P A 2
H30F H 1.062938 0.433173 0.421102 0.187 Uiso 0.457(8) 1 calc R U P A 2
C31A C 0.8632(16) 0.3310(9) 0.2095(9) 0.120(6) Uani 0.457(8) 1 d D U P A 2
H31D H 0.783077 0.353497 0.227040 0.180 Uiso 0.457(8) 1 calc R U P A 2
H31E H 0.813987 0.296929 0.182809 0.180 Uiso 0.457(8) 1 calc R U P A 2
H31F H 0.905716 0.351092 0.166445 0.180 Uiso 0.457(8) 1 calc R U P A 2
C32A C 1.063(3) 0.2190(5) 0.2427(12) 0.111(6) Uani 0.457(8) 1 d D U P A 2
H32D H 1.083227 0.231022 0.186928 0.166 Uiso 0.457(8) 1 calc R U P A 2
H32E H 0.953199 0.205434 0.231452 0.166 Uiso 0.457(8) 1 calc R U P A 2
H32F H 1.137050 0.189589 0.268329 0.166 Uiso 0.457(8) 1 calc R U P A 2


_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 C25A 2.102(12) . ?
Rh1 N2 2.109(3) . ?
Rh1 C23A 2.110(10) . ?
Rh1 N1 2.117(4) . ?
Rh1 C24A 2.118(18) . ?
Rh1 C23 2.131(14) . ?
Rh1 C26 2.144(12) . ?
Rh1 C26A 2.154(13) . ?
Rh1 C27 2.160(9) . ?
Rh1 C24 2.167(10) . ?
Rh1 C25 2.171(8) . ?
Rh1 C27A 2.182(10) . ?
Rh1 Cl1 2.4251(12) . ?
N1 C1 1.317(5) . ?
N1 C2 1.409(5) . ?
N2 C1 1.317(5) . ?
N2 C9 1.377(5) . ?
N3 C1 1.391(5) . ?
N3 C16 1.392(5) . ?
N3 H3 0.8600 . ?
C2 C3 1.377(6) . ?
C2 C7 1.380(6) . ?
C3 C4 1.376(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.363(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(8) . ?
C5 C8 1.496(7) . ?
C6 C7 1.394(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.388(6) . ?
C9 C14 1.394(6) . ?
C10 C11 1.376(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.342(8) . ?
C12 C15 1.524(7) . ?
C13 C14 1.368(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.385(7) . ?
C16 C21 1.388(6) . ?
C17 C18 1.366(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(9) . ?
C19 C22 1.510(8) . ?
C20 C21 1.368(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.413(13) . ?
C23 C27 1.423(12) . ?
C23 C28 1.506(12) . ?
C24 C25 1.401(12) . ?
C24 C29 1.538(11) . ?
C25 C26 1.426(12) . ?
C25 C30 1.534(11) . ?
C26 C27 1.425(13) . ?
C26 C31 1.498(12) . ?
C27 C32 1.493(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C23A C27A 1.425(13) . ?
C23A C24A 1.427(13) . ?
C23A C28A 1.527(12) . ?
C24A C25A 1.428(14) . ?
C24A C29A 1.490(13) . ?
C25A C26A 1.427(14) . ?
C25A C30A 1.523(13) . ?
C26A C27A 1.399(13) . ?
C26A C31A 1.516(13) . ?
C27A C32A 1.506(13) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 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
C25A Rh1 N2 160.9(4) . . ?
C25A Rh1 C23A 65.6(4) . . ?
N2 Rh1 C23A 97.8(3) . . ?
C25A Rh1 N1 115.3(4) . . ?
N2 Rh1 N1 61.67(13) . . ?
C23A Rh1 N1 115.2(4) . . ?
C25A Rh1 C24A 39.6(4) . . ?
N2 Rh1 C24A 121.4(4) . . ?
C23A Rh1 C24A 39.5(4) . . ?
N1 Rh1 C24A 97.1(4) . . ?
N2 Rh1 C23 114.0(4) . . ?
N1 Rh1 C23 101.8(4) . . ?
N2 Rh1 C26 128.9(4) . . ?
N1 Rh1 C26 165.2(3) . . ?
C23 Rh1 C26 65.3(4) . . ?
C25A Rh1 C26A 39.2(4) . . ?
N2 Rh1 C26A 143.2(4) . . ?
C23A Rh1 C26A 63.8(4) . . ?
N1 Rh1 C26A 154.1(4) . . ?
C24A Rh1 C26A 65.2(5) . . ?
N2 Rh1 C27 106.5(3) . . ?
N1 Rh1 C27 133.9(4) . . ?
C23 Rh1 C27 38.7(4) . . ?
C26 Rh1 C27 38.7(4) . . ?
N2 Rh1 C24 147.5(4) . . ?
N1 Rh1 C24 101.3(3) . . ?
C23 Rh1 C24 38.4(4) . . ?
C26 Rh1 C24 64.2(4) . . ?
C27 Rh1 C24 63.8(4) . . ?
N2 Rh1 C25 167.5(3) . . ?
N1 Rh1 C25 130.6(3) . . ?
C23 Rh1 C25 64.3(4) . . ?
C26 Rh1 C25 38.6(3) . . ?
C27 Rh1 C25 63.9(3) . . ?
C24 Rh1 C25 37.7(3) . . ?
C25A Rh1 C27A 65.5(4) . . ?
N2 Rh1 C27A 108.1(3) . . ?
C23A Rh1 C27A 38.7(4) . . ?
N1 Rh1 C27A 153.1(4) . . ?
C24A Rh1 C27A 65.9(5) . . ?
C26A Rh1 C27A 37.6(4) . . ?
C25A Rh1 Cl1 109.9(4) . . ?
N2 Rh1 Cl1 89.15(12) . . ?
C23A Rh1 Cl1 152.2(4) . . ?
N1 Rh1 Cl1 91.79(12) . . ?
C24A Rh1 Cl1 148.7(4) . . ?
C23 Rh1 Cl1 156.6(3) . . ?
C26 Rh1 Cl1 98.3(4) . . ?
C26A Rh1 Cl1 95.0(3) . . ?
C27 Rh1 Cl1 134.0(4) . . ?
C24 Rh1 Cl1 120.5(3) . . ?
C25 Rh1 Cl1 92.4(2) . . ?
C27A Rh1 Cl1 113.6(4) . . ?
C1 N1 C2 124.4(4) . . ?
C1 N1 Rh1 93.3(3) . . ?
C2 N1 Rh1 136.6(3) . . ?
C1 N2 C9 129.9(4) . . ?
C1 N2 Rh1 93.6(2) . . ?
C9 N2 Rh1 136.5(3) . . ?
C1 N3 C16 124.9(4) . . ?
C1 N3 H3 117.5 . . ?
C16 N3 H3 117.5 . . ?
N1 C1 N2 110.6(4) . . ?
N1 C1 N3 123.3(4) . . ?
N2 C1 N3 126.1(4) . . ?
N1 C1 Rh1 55.8(2) . . ?
N2 C1 Rh1 55.4(2) . . ?
N3 C1 Rh1 171.7(3) . . ?
C3 C2 C7 118.4(4) . . ?
C3 C2 N1 120.8(4) . . ?
C7 C2 N1 120.6(4) . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C4 C3 121.7(5) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 117.3(4) . . ?
C4 C5 C8 121.9(6) . . ?
C6 C5 C8 120.7(6) . . ?
C5 C6 C7 122.0(5) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C6 119.5(4) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 120.3(4) . . ?
N2 C9 C14 123.2(4) . . ?
C10 C9 C14 116.5(4) . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 122.3(5) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C13 C12 C11 116.6(5) . . ?
C13 C12 C15 121.2(5) . . ?
C11 C12 C15 122.2(6) . . ?
C12 C13 C14 123.6(5) . . ?
C12 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C13 C14 C9 120.3(4) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.9(4) . . ?
C17 C16 N3 122.0(4) . . ?
C21 C16 N3 119.0(4) . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.4(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 117.8(5) . . ?
C20 C19 C22 120.5(7) . . ?
C18 C19 C22 121.8(7) . . ?
C21 C20 C19 122.1(5) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C16 119.5(5) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.3 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C27 107.4(9) . . ?
C24 C23 C28 126.1(13) . . ?
C27 C23 C28 126.2(13) . . ?
C24 C23 Rh1 72.2(6) . . ?
C27 C23 Rh1 71.7(6) . . ?
C28 C23 Rh1 127.0(10) . . ?
C25 C24 C23 108.9(8) . . ?
C25 C24 C29 125.2(13) . . ?
C23 C24 C29 125.9(12) . . ?
C25 C24 Rh1 71.3(5) . . ?
C23 C24 Rh1 69.4(7) . . ?
C29 C24 Rh1 125.1(8) . . ?
C24 C25 C26 108.3(8) . . ?
C24 C25 C30 124.0(12) . . ?
C26 C25 C30 127.7(13) . . ?
C24 C25 Rh1 71.0(6) . . ?
C26 C25 Rh1 69.7(6) . . ?
C30 C25 Rh1 125.3(7) . . ?
C27 C26 C25 107.1(8) . . ?
C27 C26 C31 129.1(14) . . ?
C25 C26 C31 123.4(14) . . ?
C27 C26 Rh1 71.3(6) . . ?
C25 C26 Rh1 71.7(6) . . ?
C31 C26 Rh1 127.5(9) . . ?
C23 C27 C26 108.2(8) . . ?
C23 C27 C32 126.6(13) . . ?
C26 C27 C32 125.2(13) . . ?
C23 C27 Rh1 69.5(7) . . ?
C26 C27 Rh1 70.1(6) . . ?
C32 C27 Rh1 123.8(7) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27A C23A C24A 110.3(9) . . ?
C27A C23A C28A 122.7(14) . . ?
C24A C23A C28A 126.9(15) . . ?
C27A C23A Rh1 73.3(6) . . ?
C24A C23A Rh1 70.5(9) . . ?
C28A C23A Rh1 126.0(8) . . ?
C23A C24A C25A 106.1(9) . . ?
C23A C24A C29A 127.9(15) . . ?
C25A C24A C29A 126.0(16) . . ?
C23A C24A Rh1 70.0(8) . . ?
C25A C24A Rh1 69.6(8) . . ?
C29A C24A Rh1 123.2(13) . . ?
C26A C25A C24A 107.5(9) . . ?
C26A C25A C30A 125.2(15) . . ?
C24A C25A C30A 127.4(15) . . ?
C26A C25A Rh1 72.4(7) . . ?
C24A C25A Rh1 70.8(9) . . ?
C30A C25A Rh1 121.5(9) . . ?
C27A C26A C25A 110.2(9) . . ?
C27A C26A C31A 125.4(16) . . ?
C25A C26A C31A 124.4(15) . . ?
C27A C26A Rh1 72.2(6) . . ?
C25A C26A Rh1 68.4(7) . . ?
C31A C26A Rh1 124.9(10) . . ?
C26A C27A C23A 105.9(9) . . ?
C26A C27A C32A 125.3(15) . . ?
C23A C27A C32A 128.8(14) . . ?
C26A C27A Rh1 70.1(7) . . ?
C23A C27A Rh1 67.9(6) . . ?
C32A C27A Rh1 128.8(9) . . ?
C23A C28A H28D 109.5 . . ?
C23A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C23A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C24A C29A H29D 109.5 . . ?
C24A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C24A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C25A C30A H30D 109.5 . . ?
C25A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C25A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C26A C31A H31D 109.5 . . ?
C26A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C26A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C27A C32A H32D 109.5 . . ?
C27A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C27A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 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
C2 N1 C1 N2 165.7(4) . . . . ?
Rh1 N1 C1 N2 8.6(4) . . . . ?
C2 N1 C1 N3 -13.0(7) . . . . ?
Rh1 N1 C1 N3 -170.1(4) . . . . ?
C2 N1 C1 Rh1 157.1(5) . . . . ?
C9 N2 C1 N1 169.4(4) . . . . ?
Rh1 N2 C1 N1 -8.7(4) . . . . ?
C9 N2 C1 N3 -12.0(8) . . . . ?
Rh1 N2 C1 N3 170.0(4) . . . . ?
C9 N2 C1 Rh1 178.0(6) . . . . ?
C16 N3 C1 N1 142.2(5) . . . . ?
C16 N3 C1 N2 -36.3(7) . . . . ?
C1 N1 C2 C3 74.9(6) . . . . ?
Rh1 N1 C2 C3 -139.5(4) . . . . ?
C1 N1 C2 C7 -108.7(5) . . . . ?
Rh1 N1 C2 C7 36.9(6) . . . . ?
C7 C2 C3 C4 2.4(7) . . . . ?
N1 C2 C3 C4 178.9(4) . . . . ?
C2 C3 C4 C5 -1.2(8) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C3 C4 C5 C8 -179.3(5) . . . . ?
C4 C5 C6 C7 0.7(8) . . . . ?
C8 C5 C6 C7 179.6(5) . . . . ?
C3 C2 C7 C6 -2.0(7) . . . . ?
N1 C2 C7 C6 -178.5(4) . . . . ?
C5 C6 C7 C2 0.5(8) . . . . ?
C1 N2 C9 C10 146.6(5) . . . . ?
Rh1 N2 C9 C10 -36.3(7) . . . . ?
C1 N2 C9 C14 -34.5(7) . . . . ?
Rh1 N2 C9 C14 142.6(4) . . . . ?
N2 C9 C10 C11 179.2(5) . . . . ?
C14 C9 C10 C11 0.3(8) . . . . ?
C9 C10 C11 C12 -0.9(9) . . . . ?
C10 C11 C12 C13 1.0(9) . . . . ?
C10 C11 C12 C15 -178.5(6) . . . . ?
C11 C12 C13 C14 -0.5(10) . . . . ?
C15 C12 C13 C14 179.0(6) . . . . ?
C12 C13 C14 C9 -0.1(9) . . . . ?
N2 C9 C14 C13 -178.7(5) . . . . ?
C10 C9 C14 C13 0.2(7) . . . . ?
C1 N3 C16 C17 -25.7(7) . . . . ?
C1 N3 C16 C21 154.2(4) . . . . ?
C21 C16 C17 C18 -3.3(7) . . . . ?
N3 C16 C17 C18 176.6(4) . . . . ?
C16 C17 C18 C19 1.7(8) . . . . ?
C17 C18 C19 C20 1.8(9) . . . . ?
C17 C18 C19 C22 -177.8(6) . . . . ?
C18 C19 C20 C21 -3.8(10) . . . . ?
C22 C19 C20 C21 175.8(6) . . . . ?
C19 C20 C21 C16 2.2(9) . . . . ?
C17 C16 C21 C20 1.4(7) . . . . ?
N3 C16 C21 C20 -178.5(5) . . . . ?
C27 C23 C24 C25 2.9(14) . . . . ?
C28 C23 C24 C25 176.1(13) . . . . ?
Rh1 C23 C24 C25 -60.6(7) . . . . ?
C27 C23 C24 C29 -177.3(11) . . . . ?
C28 C23 C24 C29 -4(2) . . . . ?
Rh1 C23 C24 C29 119.1(11) . . . . ?
C27 C23 C24 Rh1 63.5(9) . . . . ?
C28 C23 C24 Rh1 -123.2(15) . . . . ?
C23 C24 C25 C26 -0.5(12) . . . . ?
C29 C24 C25 C26 179.7(11) . . . . ?
Rh1 C24 C25 C26 -60.0(7) . . . . ?
C23 C24 C25 C30 179.8(10) . . . . ?
C29 C24 C25 C30 0.0(16) . . . . ?
Rh1 C24 C25 C30 120.3(9) . . . . ?
C23 C24 C25 Rh1 59.5(8) . . . . ?
C29 C24 C25 Rh1 -120.3(11) . . . . ?
C24 C25 C26 C27 -2.1(12) . . . . ?
C30 C25 C26 C27 177.6(9) . . . . ?
Rh1 C25 C26 C27 -62.9(8) . . . . ?
C24 C25 C26 C31 -175.9(11) . . . . ?
C30 C25 C26 C31 3.9(18) . . . . ?
Rh1 C25 C26 C31 123.4(12) . . . . ?
C24 C25 C26 Rh1 60.8(7) . . . . ?
C30 C25 C26 Rh1 -119.5(10) . . . . ?
C24 C23 C27 C26 -4.2(14) . . . . ?
C28 C23 C27 C26 -177.4(13) . . . . ?
Rh1 C23 C27 C26 59.6(8) . . . . ?
C24 C23 C27 C32 178.7(10) . . . . ?
C28 C23 C27 C32 5(2) . . . . ?
Rh1 C23 C27 C32 -117.5(10) . . . . ?
C24 C23 C27 Rh1 -63.9(9) . . . . ?
C28 C23 C27 Rh1 122.9(15) . . . . ?
C25 C26 C27 C23 3.9(13) . . . . ?
C31 C26 C27 C23 177.2(13) . . . . ?
Rh1 C26 C27 C23 -59.3(9) . . . . ?
C25 C26 C27 C32 -178.9(9) . . . . ?
C31 C26 C27 C32 -5.7(19) . . . . ?
Rh1 C26 C27 C32 117.9(10) . . . . ?
C25 C26 C27 Rh1 63.2(7) . . . . ?
C31 C26 C27 Rh1 -123.5(14) . . . . ?
C27A C23A C24A C25A 2.4(17) . . . . ?
C28A C23A C24A C25A 178.5(12) . . . . ?
Rh1 C23A C24A C25A -60.6(11) . . . . ?
C27A C23A C24A C29A -180.0(16) . . . . ?
C28A C23A C24A C29A -4(3) . . . . ?
Rh1 C23A C24A C29A 117.1(19) . . . . ?
C27A C23A C24A Rh1 63.0(8) . . . . ?
C28A C23A C24A Rh1 -120.9(12) . . . . ?
C23A C24A C25A C26A -2.7(17) . . . . ?
C29A C24A C25A C26A 179.5(17) . . . . ?
Rh1 C24A C25A C26A -63.6(10) . . . . ?
C23A C24A C25A C30A 176.4(13) . . . . ?
C29A C24A C25A C30A -1(3) . . . . ?
Rh1 C24A C25A C30A 115.5(14) . . . . ?
C23A C24A C25A Rh1 60.9(11) . . . . ?
C29A C24A C25A Rh1 -116.9(19) . . . . ?
C24A C25A C26A C27A 2.2(17) . . . . ?
C30A C25A C26A C27A -176.9(12) . . . . ?
Rh1 C25A C26A C27A -60.3(10) . . . . ?
C24A C25A C26A C31A -179.1(15) . . . . ?
C30A C25A C26A C31A 2(2) . . . . ?
Rh1 C25A C26A C31A 118.4(14) . . . . ?
C24A C25A C26A Rh1 62.5(11) . . . . ?
C30A C25A C26A Rh1 -116.6(14) . . . . ?
C25A C26A C27A C23A -0.7(15) . . . . ?
C31A C26A C27A C23A -179.4(13) . . . . ?
Rh1 C26A C27A C23A -58.8(7) . . . . ?
C25A C26A C27A C32A -177.8(12) . . . . ?
C31A C26A C27A C32A 3(2) . . . . ?
Rh1 C26A C27A C32A 124.1(12) . . . . ?
C25A C26A C27A Rh1 58.0(10) . . . . ?
C31A C26A C27A Rh1 -120.6(15) . . . . ?
C24A C23A C27A C26A -1.0(15) . . . . ?
C28A C23A C27A C26A -177.4(11) . . . . ?
Rh1 C23A C27A C26A 60.2(8) . . . . ?
C24A C23A C27A C32A 175.9(14) . . . . ?
C28A C23A C27A C32A -0.4(18) . . . . ?
Rh1 C23A C27A C32A -122.8(12) . . . . ?
C24A C23A C27A Rh1 -61.2(10) . . . . ?
C28A C23A C27A Rh1 122.4(11) . . . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_19
_database_code_depnum_ccdc_archive 'CCDC 1575305'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_ALERT_3_B           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: These reflections were omitted by the instrument during data collection/reduction.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H35 Cl6 N6 O4 Rh'
_chemical_formula_sum            'C36 H35 Cl6 N6 O4 Rh'
_chemical_formula_weight         931.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.108(5)
_cell_length_b                   15.326(7)
_cell_length_c                   15.923(3)
_cell_angle_alpha                70.18(3)
_cell_angle_beta                 76.95(3)
_cell_angle_gamma                91.43(4)
_cell_volume                     2024.2(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4218
_cell_measurement_theta_min      3.3680
_cell_measurement_theta_max      23.6390

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.864
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            26462
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.898
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8256
_reflns_number_gt                5874
_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX 2014'
_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)+(0.0726P)²+0.9963P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8256
_refine_ls_number_parameters     549
_refine_ls_number_restraints     593
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1775
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.009
_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 0.44552(4) 0.81889(3) 0.23684(3) 0.03571(16) Uani 1 1 d . . . . .
Cl1 Cl 0.4309(3) 0.92892(18) 0.42066(19) 0.0962(10) Uani 0.854(5) 1 d D U P A 1
Cl2 Cl 0.0241(2) 0.57940(10) 0.29866(12) 0.0708(5) Uani 1 1 d . U . . .
Cl3 Cl -0.1777(2) 0.58281(14) 0.55342(15) 0.0983(7) Uani 1 1 d . U . . .
Cl4 Cl 0.1943(6) 1.4377(2) 0.0047(2) 0.1789(17) Uani 1 1 d . U . . .
Cl5 Cl 0.0233(4) 1.3981(2) 0.1912(3) 0.1647(14) Uani 1 1 d . U . . .
Cl6 Cl 0.3313(4) 1.47820(19) 0.1342(3) 0.1544(13) Uani 1 1 d . U . . .
O3 O 0.4219(5) 1.2493(3) 0.1812(3) 0.0736(14) Uani 1 1 d . U . . .
O4 O 0.6325(5) 1.1996(3) 0.1256(3) 0.0622(11) Uani 1 1 d . U . . .
O1 O 0.1119(6) 1.1874(3) 0.1580(3) 0.0791(14) Uani 1 1 d . U . . .
O2 O 0.0083(5) 1.0677(3) 0.2868(3) 0.0646(12) Uani 1 1 d . U . . .
N1 N 0.2894(5) 0.7866(3) 0.3679(3) 0.0411(10) Uani 1 1 d D U . . .
N2 N 0.2176(5) 0.7635(3) 0.2532(3) 0.0383(10) Uani 1 1 d . U . . .
N3 N 0.0277(5) 0.7282(3) 0.3932(3) 0.0461(11) Uani 1 1 d . U . . .
H3 H -0.024057 0.687530 0.382145 0.055 Uiso 1 1 calc R U . . .
N4 N 0.2400(5) 0.9726(3) 0.2256(3) 0.0423(10) Uani 1 1 d . U . . .
N5 N 0.3833(5) 0.9522(3) 0.2086(3) 0.0448(11) Uani 1 1 d . U . . .
N6 N 0.4872(5) 1.0242(3) 0.1832(3) 0.0436(11) Uani 1 1 d . U . . .
C1 C 0.1744(5) 0.7583(3) 0.3396(3) 0.0357(11) Uani 1 1 d . U . . .
C2 C 0.3039(15) 0.7564(7) 0.4590(5) 0.049(2) Uani 0.854(5) 1 d D U P A 1
C3 C 0.3728(10) 0.8135(6) 0.4925(5) 0.058(2) Uani 0.854(5) 1 d D U P A 1
C4 C 0.3998(12) 0.7819(9) 0.5785(6) 0.081(3) Uani 0.854(5) 1 d D U P A 1
H4 H 0.446622 0.822780 0.598818 0.097 Uiso 0.854(5) 1 calc R U P A 1
C5 C 0.3591(11) 0.6930(9) 0.6331(7) 0.090(3) Uani 0.854(5) 1 d D U P A 1
H5 H 0.380838 0.671444 0.690588 0.108 Uiso 0.854(5) 1 calc R U P A 1
C6 C 0.2857(11) 0.6335(8) 0.6049(6) 0.088(3) Uani 0.854(5) 1 d D U P A 1
H6 H 0.253607 0.572288 0.644443 0.106 Uiso 0.854(5) 1 calc R U P A 1
C7 C 0.2584(10) 0.6637(7) 0.5176(5) 0.066(2) Uani 0.854(5) 1 d D U P A 1
H7 H 0.210098 0.622462 0.498327 0.079 Uiso 0.854(5) 1 calc R U P A 1
C8 C 0.1276(6) 0.7591(3) 0.1939(3) 0.0364(11) Uani 1 1 d . U . . .
C9 C 0.0340(6) 0.6804(4) 0.2038(4) 0.0458(13) Uani 1 1 d . U . . .
C10 C -0.0444(7) 0.6770(4) 0.1402(4) 0.0561(15) Uani 1 1 d . U . . .
H10 H -0.105562 0.622981 0.150574 0.067 Uiso 1 1 calc R U . . .
C11 C -0.0324(7) 0.7527(5) 0.0619(5) 0.0631(17) Uani 1 1 d . U . . .
H11 H -0.085427 0.751265 0.018813 0.076 Uiso 1 1 calc R U . . .
C12 C 0.0605(7) 0.8319(5) 0.0482(4) 0.0595(16) Uani 1 1 d . U . . .
H12 H 0.070385 0.883880 -0.005074 0.071 Uiso 1 1 calc R U . . .
C13 C 0.1389(7) 0.8350(4) 0.1124(4) 0.0481(14) Uani 1 1 d . U . . .
H13 H 0.200737 0.888990 0.101091 0.058 Uiso 1 1 calc R U . . .
C14 C -0.0429(6) 0.7589(4) 0.4642(4) 0.0456(13) Uani 1 1 d . U . . .
C15 C -0.1446(7) 0.6969(5) 0.5434(4) 0.0606(18) Uani 1 1 d . U . . .
C16 C -0.2220(8) 0.7289(7) 0.6106(5) 0.082(3) Uani 1 1 d . U . . .
H16 H -0.291841 0.688332 0.662311 0.099 Uiso 1 1 calc R U . . .
C17 C -0.1964(10) 0.8160(9) 0.6009(7) 0.110(3) Uani 1 1 d . U . . .
H17 H -0.244845 0.836692 0.647590 0.132 Uiso 1 1 calc R U . . .
C18 C -0.1001(10) 0.8777(7) 0.5237(7) 0.103(3) Uani 1 1 d . U . . .
H18 H -0.087559 0.940248 0.517390 0.123 Uiso 1 1 calc R U . . .
C19 C -0.0219(7) 0.8495(5) 0.4558(5) 0.0622(17) Uani 1 1 d . U . . .
H19 H 0.045252 0.892038 0.404115 0.075 Uiso 1 1 calc R U . . .
C20 C 0.5609(6) 0.7019(4) 0.2308(4) 0.0452(13) Uani 1 1 d . U . . .
C21 C 0.6371(5) 0.7492(4) 0.2749(4) 0.0438(13) Uani 1 1 d . U . . .
C22 C 0.6918(6) 0.8422(4) 0.2117(4) 0.0459(13) Uani 1 1 d . U . . .
C23 C 0.6496(6) 0.8503(4) 0.1262(4) 0.0454(13) Uani 1 1 d . U . . .
C24 C 0.5694(6) 0.7650(4) 0.1378(4) 0.0483(14) Uani 1 1 d . U . . .
C25 C 0.4923(9) 0.6028(4) 0.2703(6) 0.082(2) Uani 1 1 d . U . . .
H25A H 0.470213 0.581736 0.336357 0.122 Uiso 1 1 calc R U . . .
H25B H 0.562155 0.564774 0.248413 0.122 Uiso 1 1 calc R U . . .
H25C H 0.400178 0.597909 0.251641 0.122 Uiso 1 1 calc R U . . .
C26 C 0.6556(7) 0.7096(5) 0.3701(4) 0.073(2) Uani 1 1 d . U . . .
H26A H 0.683266 0.759313 0.389411 0.110 Uiso 1 1 calc R U . . .
H26B H 0.733711 0.668617 0.371904 0.110 Uiso 1 1 calc R U . . .
H26C H 0.561822 0.675352 0.410717 0.110 Uiso 1 1 calc R U . . .
C27 C 0.7834(7) 0.9164(5) 0.2275(5) 0.072(2) Uani 1 1 d . U . . .
H27A H 0.748813 0.976013 0.201435 0.108 Uiso 1 1 calc R U . . .
H27B H 0.888645 0.918513 0.198537 0.108 Uiso 1 1 calc R U . . .
H27C H 0.770621 0.901773 0.292459 0.108 Uiso 1 1 calc R U . . .
C28 C 0.6884(8) 0.9346(4) 0.0406(4) 0.0693(19) Uani 1 1 d . U . . .
H28A H 0.618592 0.933639 0.003741 0.104 Uiso 1 1 calc R U . . .
H28B H 0.789695 0.934704 0.006257 0.104 Uiso 1 1 calc R U . . .
H28C H 0.681825 0.989639 0.056522 0.104 Uiso 1 1 calc R U . . .
C29 C 0.5094(8) 0.7422(5) 0.0669(5) 0.0706(19) Uani 1 1 d . U . . .
H29A H 0.421976 0.696745 0.096839 0.106 Uiso 1 1 calc R U . . .
H29B H 0.586192 0.717280 0.032147 0.106 Uiso 1 1 calc R U . . .
H29C H 0.481525 0.797724 0.026115 0.106 Uiso 1 1 calc R U . . .
C32 C 0.4857(7) 1.1894(4) 0.1639(4) 0.0450(13) Uani 1 1 d . U . . .
C31 C 0.4086(6) 1.0966(3) 0.1829(3) 0.0407(12) Uani 1 1 d . U . . .
C30 C 0.2552(6) 1.0642(4) 0.2093(3) 0.0399(12) Uani 1 1 d . U . . .
C34 C 0.1197(7) 1.1139(4) 0.2135(4) 0.0466(13) Uani 1 1 d . U . . .
C35 C -0.1285(8) 1.1108(6) 0.3003(7) 0.093(3) Uani 1 1 d . U . . .
H35A H -0.171049 1.120978 0.248283 0.139 Uiso 1 1 calc R U . . .
H35B H -0.106291 1.169538 0.306590 0.139 Uiso 1 1 calc R U . . .
H35C H -0.199907 1.070838 0.355183 0.139 Uiso 1 1 calc R U . . .
C33 C 0.7168(9) 1.2896(5) 0.1025(6) 0.081(2) Uani 1 1 d . U . . .
H33A H 0.669048 1.337714 0.065176 0.121 Uiso 1 1 calc R U . . .
H33B H 0.818830 1.289952 0.069023 0.121 Uiso 1 1 calc R U . . .
H33C H 0.718475 1.300854 0.158098 0.121 Uiso 1 1 calc R U . . .
C36 C 0.2042(10) 1.4043(5) 0.1172(6) 0.092(3) Uani 1 1 d . U . . .
H36 H 0.237980 1.341811 0.134593 0.110 Uiso 1 1 calc R U . . .
Cl1A Cl 0.2454(17) 0.5913(10) 0.5140(10) 0.084(4) Uani 0.146(5) 1 d D U P A 2
C2A C 0.326(12) 0.774(3) 0.452(3) 0.051(6) Uani 0.146(5) 1 d D U P A 2
C3A C 0.291(7) 0.6946(18) 0.529(2) 0.065(6) Uani 0.146(5) 1 d D U P A 2
C4A C 0.314(7) 0.688(3) 0.613(2) 0.073(6) Uani 0.146(5) 1 d D U P A 2
H4A H 0.269879 0.637457 0.665938 0.087 Uiso 0.146(5) 1 calc R U P A 2
C5A C 0.401(6) 0.757(3) 0.617(3) 0.062(6) Uani 0.146(5) 1 d D U P A 2
H5A H 0.445486 0.747415 0.665555 0.074 Uiso 0.146(5) 1 calc R U P A 2
C6A C 0.424(5) 0.843(3) 0.548(2) 0.062(6) Uani 0.146(5) 1 d D U P A 2
H6A H 0.463860 0.895084 0.555891 0.074 Uiso 0.146(5) 1 calc R U P A 2
C7A C 0.388(7) 0.851(2) 0.465(3) 0.053(6) Uani 0.146(5) 1 d D U P A 2
H7A H 0.405428 0.909094 0.417969 0.064 Uiso 0.146(5) 1 calc R U P A 2


_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 N5 2.062(4) . ?
Rh1 C20 2.120(5) . ?
Rh1 N1 2.132(4) . ?
Rh1 C24 2.137(6) . ?
Rh1 N2 2.148(4) . ?
Rh1 C21 2.164(5) . ?
Rh1 C23 2.165(5) . ?
Rh1 C22 2.186(5) . ?
Rh1 C1 2.582(5) . ?
Cl1 C3 1.740(9) . ?
Cl2 C9 1.740(6) . ?
Cl3 C15 1.714(7) . ?
Cl4 C36 1.713(9) . ?
Cl5 C36 1.775(10) . ?
Cl6 C36 1.726(8) . ?
O3 C32 1.174(6) . ?
O4 C32 1.319(7) . ?
O4 C33 1.451(7) . ?
O1 C34 1.189(6) . ?
O2 C34 1.327(7) . ?
O2 C35 1.433(7) . ?
N1 C1 1.347(6) . ?
N1 C2 1.402(7) . ?
N1 C2A 1.408(17) . ?
N2 C1 1.316(6) . ?
N2 C8 1.399(6) . ?
N3 C1 1.383(6) . ?
N3 C14 1.400(7) . ?
N3 H3 0.8600 . ?
N4 C30 1.336(6) . ?
N4 N5 1.338(6) . ?
N5 N6 1.322(6) . ?
N6 C31 1.336(6) . ?
C2 C3 1.373(10) . ?
C2 C7 1.400(12) . ?
C3 C4 1.370(11) . ?
C4 C5 1.333(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.399(7) . ?
C8 C9 1.402(7) . ?
C9 C10 1.378(8) . ?
C10 C11 1.365(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.353(8) . ?
C14 C15 1.403(8) . ?
C15 C16 1.383(10) . ?
C16 C17 1.301(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.359(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.429(8) . ?
C20 C24 1.452(8) . ?
C20 C25 1.491(8) . ?
C21 C22 1.434(8) . ?
C21 C26 1.481(8) . ?
C22 C23 1.462(8) . ?
C22 C27 1.515(8) . ?
C23 C24 1.415(8) . ?
C23 C28 1.489(7) . ?
C24 C29 1.494(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C32 C31 1.473(7) . ?
C31 C30 1.392(7) . ?
C30 C34 1.466(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C36 H36 0.9800 . ?
Cl1A C3A 1.73(2) . ?
C2A C3A 1.37(2) . ?
C2A C7A 1.39(2) . ?
C3A C4A 1.37(3) . ?
C4A C5A 1.33(2) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.37(2) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.39(2) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?

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
N5 Rh1 C20 163.2(2) . . ?
N5 Rh1 N1 85.80(18) . . ?
C20 Rh1 N1 110.5(2) . . ?
N5 Rh1 C24 125.6(2) . . ?
C20 Rh1 C24 39.9(2) . . ?
N1 Rh1 C24 146.2(2) . . ?
N5 Rh1 N2 91.22(18) . . ?
C20 Rh1 N2 99.84(19) . . ?
N1 Rh1 N2 62.00(16) . . ?
C24 Rh1 N2 101.1(2) . . ?
N5 Rh1 C21 136.2(2) . . ?
C20 Rh1 C21 38.9(2) . . ?
N1 Rh1 C21 101.67(19) . . ?
C24 Rh1 C21 65.8(2) . . ?
N2 Rh1 C21 130.61(19) . . ?
N5 Rh1 C23 98.03(19) . . ?
C20 Rh1 C23 65.2(2) . . ?
N1 Rh1 C23 163.99(19) . . ?
C24 Rh1 C23 38.4(2) . . ?
N2 Rh1 C23 133.1(2) . . ?
C21 Rh1 C23 64.9(2) . . ?
N5 Rh1 C22 102.6(2) . . ?
C20 Rh1 C22 65.3(2) . . ?
N1 Rh1 C22 124.7(2) . . ?
C24 Rh1 C22 65.7(2) . . ?
N2 Rh1 C22 164.78(19) . . ?
C21 Rh1 C22 38.5(2) . . ?
C23 Rh1 C22 39.3(2) . . ?
N5 Rh1 C1 87.90(17) . . ?
C20 Rh1 C1 108.04(19) . . ?
N1 Rh1 C1 31.40(15) . . ?
C24 Rh1 C1 126.6(2) . . ?
N2 Rh1 C1 30.60(15) . . ?
C21 Rh1 C1 120.40(18) . . ?
C23 Rh1 C1 163.2(2) . . ?
C22 Rh1 C1 154.08(19) . . ?
C32 O4 C33 117.9(5) . . ?
C34 O2 C35 117.4(5) . . ?
C1 N1 C2 125.7(6) . . ?
C1 N1 C2A 137(3) . . ?
C1 N1 Rh1 93.0(3) . . ?
C2 N1 Rh1 134.0(7) . . ?
C2A N1 Rh1 126(4) . . ?
C1 N2 C8 128.6(4) . . ?
C1 N2 Rh1 93.2(3) . . ?
C8 N2 Rh1 135.8(3) . . ?
C1 N3 C14 125.0(5) . . ?
C1 N3 H3 117.5 . . ?
C14 N3 H3 117.5 . . ?
C30 N4 N5 103.5(4) . . ?
N6 N5 N4 114.6(4) . . ?
N6 N5 Rh1 120.2(3) . . ?
N4 N5 Rh1 124.5(3) . . ?
N5 N6 C31 104.8(4) . . ?
N2 C1 N1 111.7(4) . . ?
N2 C1 N3 123.4(5) . . ?
N1 C1 N3 124.9(5) . . ?
N2 C1 Rh1 56.2(3) . . ?
N1 C1 Rh1 55.6(3) . . ?
N3 C1 Rh1 178.3(4) . . ?
C3 C2 C7 117.0(7) . . ?
C3 C2 N1 122.1(7) . . ?
C7 C2 N1 120.8(7) . . ?
C4 C3 C2 122.4(9) . . ?
C4 C3 Cl1 119.9(7) . . ?
C2 C3 Cl1 117.7(6) . . ?
C5 C4 C3 120.3(10) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.1(9) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 120.6(10) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 119.6(9) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C13 C8 N2 119.4(5) . . ?
C13 C8 C9 114.8(5) . . ?
N2 C8 C9 125.5(5) . . ?
C10 C9 C8 123.6(5) . . ?
C10 C9 Cl2 118.1(4) . . ?
C8 C9 Cl2 118.2(4) . . ?
C11 C10 C9 120.1(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 118.5(6) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 121.1(6) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 121.9(6) . . ?
C12 C13 H13 119.1 . . ?
C8 C13 H13 119.1 . . ?
C19 C14 N3 121.1(5) . . ?
C19 C14 C15 118.6(6) . . ?
N3 C14 C15 120.1(6) . . ?
C16 C15 C14 120.0(7) . . ?
C16 C15 Cl3 120.6(6) . . ?
C14 C15 Cl3 119.3(5) . . ?
C17 C16 C15 119.5(7) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.3(9) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 121.2(9) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C14 C19 C18 119.3(7) . . ?
C14 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C24 108.5(5) . . ?
C21 C20 C25 126.4(6) . . ?
C24 C20 C25 125.1(6) . . ?
C21 C20 Rh1 72.2(3) . . ?
C24 C20 Rh1 70.7(3) . . ?
C25 C20 Rh1 125.8(4) . . ?
C20 C21 C22 108.5(5) . . ?
C20 C21 C26 126.0(5) . . ?
C22 C21 C26 125.5(6) . . ?
C20 C21 Rh1 68.9(3) . . ?
C22 C21 Rh1 71.6(3) . . ?
C26 C21 Rh1 125.0(4) . . ?
C21 C22 C23 106.7(5) . . ?
C21 C22 C27 127.1(5) . . ?
C23 C22 C27 126.1(5) . . ?
C21 C22 Rh1 69.9(3) . . ?
C23 C22 Rh1 69.6(3) . . ?
C27 C22 Rh1 127.8(4) . . ?
C24 C23 C22 109.1(5) . . ?
C24 C23 C28 125.9(6) . . ?
C22 C23 C28 125.0(6) . . ?
C24 C23 Rh1 69.7(3) . . ?
C22 C23 Rh1 71.1(3) . . ?
C28 C23 Rh1 126.3(4) . . ?
C23 C24 C20 107.2(5) . . ?
C23 C24 C29 126.8(6) . . ?
C20 C24 C29 125.9(5) . . ?
C23 C24 Rh1 71.9(3) . . ?
C20 C24 Rh1 69.4(3) . . ?
C29 C24 Rh1 125.7(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C32 O4 122.9(5) . . ?
O3 C32 C31 122.9(6) . . ?
O4 C32 C31 114.2(5) . . ?
N6 C31 C30 107.8(4) . . ?
N6 C31 C32 121.1(5) . . ?
C30 C31 C32 130.9(5) . . ?
N4 C30 C31 109.2(5) . . ?
N4 C30 C34 119.4(5) . . ?
C31 C30 C34 131.2(5) . . ?
O1 C34 O2 124.3(6) . . ?
O1 C34 C30 123.6(6) . . ?
O2 C34 C30 112.1(5) . . ?
O2 C35 H35A 109.5 . . ?
O2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cl4 C36 Cl6 112.6(5) . . ?
Cl4 C36 Cl5 110.9(5) . . ?
Cl6 C36 Cl5 108.9(5) . . ?
Cl4 C36 H36 108.1 . . ?
Cl6 C36 H36 108.1 . . ?
Cl5 C36 H36 108.1 . . ?
C3A C2A C7A 115(2) . . ?
C3A C2A N1 126(2) . . ?
C7A C2A N1 119(2) . . ?
C2A C3A C4A 124(2) . . ?
C2A C3A Cl1A 117(2) . . ?
C4A C3A Cl1A 117(2) . . ?
C5A C4A C3A 118(3) . . ?
C5A C4A H4A 121.0 . . ?
C3A C4A H4A 121.0 . . ?
C4A C5A C6A 120(3) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C5A C6A C7A 119(3) . . ?
C5A C6A H6A 120.3 . . ?
C7A C6A H6A 120.3 . . ?
C6A C7A C2A 121(3) . . ?
C6A C7A H7A 119.5 . . ?
C2A C7A H7A 119.5 . . ?

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
C30 N4 N5 N6 0.2(6) . . . . ?
C30 N4 N5 Rh1 171.4(3) . . . . ?
N4 N5 N6 C31 -0.2(6) . . . . ?
Rh1 N5 N6 C31 -171.8(3) . . . . ?
C8 N2 C1 N1 -165.6(5) . . . . ?
Rh1 N2 C1 N1 -1.2(4) . . . . ?
C8 N2 C1 N3 13.7(8) . . . . ?
Rh1 N2 C1 N3 178.1(4) . . . . ?
C8 N2 C1 Rh1 -164.4(6) . . . . ?
C2 N1 C1 N2 -152.2(9) . . . . ?
C2A N1 C1 N2 -158(6) . . . . ?
Rh1 N1 C1 N2 1.2(4) . . . . ?
C2 N1 C1 N3 28.5(11) . . . . ?
C2A N1 C1 N3 23(6) . . . . ?
Rh1 N1 C1 N3 -178.0(4) . . . . ?
C2 N1 C1 Rh1 -153.4(9) . . . . ?
C2A N1 C1 Rh1 -159(6) . . . . ?
C14 N3 C1 N2 -149.0(5) . . . . ?
C14 N3 C1 N1 30.2(8) . . . . ?
C1 N1 C2 C3 -148.0(10) . . . . ?
Rh1 N1 C2 C3 70.4(16) . . . . ?
C1 N1 C2 C7 36.9(17) . . . . ?
Rh1 N1 C2 C7 -104.7(11) . . . . ?
C7 C2 C3 C4 1.4(18) . . . . ?
N1 C2 C3 C4 -173.9(11) . . . . ?
C7 C2 C3 Cl1 179.8(9) . . . . ?
N1 C2 C3 Cl1 4.6(17) . . . . ?
C2 C3 C4 C5 0.1(17) . . . . ?
Cl1 C3 C4 C5 -178.3(8) . . . . ?
C3 C4 C5 C6 -2.2(16) . . . . ?
C4 C5 C6 C7 2.9(16) . . . . ?
C5 C6 C7 C2 -1.3(16) . . . . ?
C3 C2 C7 C6 -0.8(18) . . . . ?
N1 C2 C7 C6 174.6(10) . . . . ?
C1 N2 C8 C13 119.5(6) . . . . ?
Rh1 N2 C8 C13 -37.8(7) . . . . ?
C1 N2 C8 C9 -67.0(8) . . . . ?
Rh1 N2 C8 C9 135.7(5) . . . . ?
C13 C8 C9 C10 -1.3(8) . . . . ?
N2 C8 C9 C10 -175.1(5) . . . . ?
C13 C8 C9 Cl2 175.2(4) . . . . ?
N2 C8 C9 Cl2 1.4(8) . . . . ?
C8 C9 C10 C11 0.5(9) . . . . ?
Cl2 C9 C10 C11 -176.0(5) . . . . ?
C9 C10 C11 C12 0.5(10) . . . . ?
C10 C11 C12 C13 -0.5(10) . . . . ?
C11 C12 C13 C8 -0.3(9) . . . . ?
N2 C8 C13 C12 175.4(5) . . . . ?
C9 C8 C13 C12 1.2(8) . . . . ?
C1 N3 C14 C19 39.4(8) . . . . ?
C1 N3 C14 C15 -144.6(5) . . . . ?
C19 C14 C15 C16 0.5(9) . . . . ?
N3 C14 C15 C16 -175.6(5) . . . . ?
C19 C14 C15 Cl3 177.7(5) . . . . ?
N3 C14 C15 Cl3 1.6(7) . . . . ?
C14 C15 C16 C17 -2.0(11) . . . . ?
Cl3 C15 C16 C17 -179.1(7) . . . . ?
C15 C16 C17 C18 3.2(14) . . . . ?
C16 C17 C18 C19 -3.0(15) . . . . ?
N3 C14 C19 C18 175.8(6) . . . . ?
C15 C14 C19 C18 -0.3(10) . . . . ?
C17 C18 C19 C14 1.5(13) . . . . ?
C24 C20 C21 C22 0.9(6) . . . . ?
C25 C20 C21 C22 177.4(6) . . . . ?
Rh1 C20 C21 C22 -60.8(4) . . . . ?
C24 C20 C21 C26 -179.6(5) . . . . ?
C25 C20 C21 C26 -3.1(9) . . . . ?
Rh1 C20 C21 C26 118.6(6) . . . . ?
C24 C20 C21 Rh1 61.8(4) . . . . ?
C25 C20 C21 Rh1 -121.8(6) . . . . ?
C20 C21 C22 C23 -1.1(6) . . . . ?
C26 C21 C22 C23 179.5(5) . . . . ?
Rh1 C21 C22 C23 -60.2(3) . . . . ?
C20 C21 C22 C27 -178.0(5) . . . . ?
C26 C21 C22 C27 2.6(9) . . . . ?
Rh1 C21 C22 C27 122.9(6) . . . . ?
C20 C21 C22 Rh1 59.2(4) . . . . ?
C26 C21 C22 Rh1 -120.3(6) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C27 C22 C23 C24 177.8(5) . . . . ?
Rh1 C22 C23 C24 -59.6(4) . . . . ?
C21 C22 C23 C28 -177.9(5) . . . . ?
C27 C22 C23 C28 -1.0(9) . . . . ?
Rh1 C22 C23 C28 121.6(5) . . . . ?
C21 C22 C23 Rh1 60.4(4) . . . . ?
C27 C22 C23 Rh1 -122.6(6) . . . . ?
C22 C23 C24 C20 -0.2(6) . . . . ?
C28 C23 C24 C20 178.5(5) . . . . ?
Rh1 C23 C24 C20 -60.7(4) . . . . ?
C22 C23 C24 C29 -178.1(5) . . . . ?
C28 C23 C24 C29 0.6(10) . . . . ?
Rh1 C23 C24 C29 121.4(6) . . . . ?
C22 C23 C24 Rh1 60.5(4) . . . . ?
C28 C23 C24 Rh1 -120.8(6) . . . . ?
C21 C20 C24 C23 -0.4(6) . . . . ?
C25 C20 C24 C23 -176.9(6) . . . . ?
Rh1 C20 C24 C23 62.3(4) . . . . ?
C21 C20 C24 C29 177.5(6) . . . . ?
C25 C20 C24 C29 1.0(9) . . . . ?
Rh1 C20 C24 C29 -119.8(6) . . . . ?
C21 C20 C24 Rh1 -62.7(4) . . . . ?
C25 C20 C24 Rh1 120.8(6) . . . . ?
C33 O4 C32 O3 -1.2(9) . . . . ?
C33 O4 C32 C31 178.6(5) . . . . ?
N5 N6 C31 C30 0.1(6) . . . . ?
N5 N6 C31 C32 175.8(5) . . . . ?
O3 C32 C31 N6 -164.0(6) . . . . ?
O4 C32 C31 N6 16.2(7) . . . . ?
O3 C32 C31 C30 10.6(10) . . . . ?
O4 C32 C31 C30 -169.2(5) . . . . ?
N5 N4 C30 C31 -0.1(6) . . . . ?
N5 N4 C30 C34 175.0(5) . . . . ?
N6 C31 C30 N4 0.0(6) . . . . ?
C32 C31 C30 N4 -175.1(5) . . . . ?
N6 C31 C30 C34 -174.4(5) . . . . ?
C32 C31 C30 C34 10.5(10) . . . . ?
C35 O2 C34 O1 -1.4(9) . . . . ?
C35 O2 C34 C30 177.9(6) . . . . ?
N4 C30 C34 O1 -135.7(6) . . . . ?
C31 C30 C34 O1 38.1(9) . . . . ?
N4 C30 C34 O2 45.0(7) . . . . ?
C31 C30 C34 O2 -141.1(6) . . . . ?
C1 N1 C2A C3A 35(14) . . . . ?
Rh1 N1 C2A C3A -119(9) . . . . ?
C1 N1 C2A C7A -137(5) . . . . ?
Rh1 N1 C2A C7A 69(10) . . . . ?
C7A C2A C3A C4A 0(13) . . . . ?
N1 C2A C3A C4A -172(8) . . . . ?
C7A C2A C3A Cl1A -169(7) . . . . ?
N1 C2A C3A Cl1A 19(13) . . . . ?
C2A C3A C4A C5A -13(11) . . . . ?
Cl1A C3A C4A C5A 155(5) . . . . ?
C3A C4A C5A C6A 21(9) . . . . ?
C4A C5A C6A C7A -15(9) . . . . ?
C5A C6A C7A C2A 1(10) . . . . ?
C3A C2A C7A C6A 6(12) . . . . ?
N1 C2A C7A C6A 179(7) . . . . ?

_refine_diff_density_max         1.957
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1575299'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H37 Cl Ir N3 O3'
_chemical_formula_sum            'C32 H37 Cl Ir N3 O3'
_chemical_formula_weight         739.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   8.0190(13)
_cell_length_b                   15.4071(12)
_cell_length_c                   12.3484(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.644(14)
_cell_angle_gamma                90
_cell_volume                     1515.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8984
_cell_measurement_theta_min      3.2223
_cell_measurement_theta_max      32.3694

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.530
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            21582
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.879
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6190
_reflns_number_gt                5644
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX 2014'
_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)+(0.0161P)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 2415 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6190
_refine_ls_number_parameters     369
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0531
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Ir1 Ir 0.61031(3) 0.23386(3) 0.15897(2) 0.02854(8) Uani 1 1 d . . . . .
Cl1 Cl 0.8804(3) 0.30207(13) 0.20070(18) 0.0422(5) Uani 1 1 d . . . . .
N1 N 0.7417(8) 0.1209(4) 0.1188(5) 0.0287(15) Uani 1 1 d . . . . .
N2 N 0.6956(8) 0.1480(4) 0.2845(5) 0.0328(16) Uani 1 1 d . . . . .
N3 N 0.8755(8) 0.0266(4) 0.2558(5) 0.0365(16) Uani 1 1 d . . . . .
H3 H 0.901128 -0.008544 0.206142 0.044 Uiso 1 1 calc R U . . .
O1 O 0.8370(7) -0.0495(3) 0.0576(5) 0.0450(15) Uani 1 1 d . . . . .
O2 O 0.5422(8) 0.0034(4) 0.3496(5) 0.0535(17) Uani 1 1 d . . . . .
O3 O 0.8617(8) -0.1355(4) 0.3252(5) 0.0582(19) Uani 1 1 d . . . . .
C1 C 0.7727(9) 0.0944(5) 0.2224(6) 0.0299(18) Uani 1 1 d . . . . .
C2 C 0.8232(9) 0.1018(5) 0.0275(6) 0.0306(18) Uani 1 1 d . . . . .
C3 C 0.8694(10) 0.0197(5) -0.0070(7) 0.0345(19) Uani 1 1 d . . . . .
C4 C 0.9361(11) 0.0091(6) -0.1041(8) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.969228 -0.045891 -0.124315 0.061 Uiso 1 1 calc R U . . .
C5 C 0.9544(13) 0.0784(7) -0.1714(8) 0.059(3) Uani 1 1 d . . . . .
H5 H 0.998994 0.070622 -0.236928 0.071 Uiso 1 1 calc R U . . .
C6 C 0.9066(11) 0.1590(6) -0.1412(7) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.916591 0.206168 -0.186954 0.061 Uiso 1 1 calc R U . . .
C7 C 0.8434(10) 0.1706(5) -0.0432(6) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.813280 0.226222 -0.023485 0.046 Uiso 1 1 calc R U . . .
C8 C 0.9268(12) -0.1283(6) 0.0461(9) 0.058(3) Uani 1 1 d . . . . .
H8A H 0.899164 -0.150708 -0.026274 0.087 Uiso 1 1 calc R U . . .
H8B H 0.896504 -0.170038 0.098156 0.087 Uiso 1 1 calc R U . . .
H8C H 1.045273 -0.117172 0.058759 0.087 Uiso 1 1 calc R U . . .
C9 C 0.6587(10) 0.1397(5) 0.3924(6) 0.0315(18) Uani 1 1 d . . . . .
C10 C 0.5798(10) 0.0648(6) 0.4261(7) 0.039(2) Uani 1 1 d . . . . .
C11 C 0.5437(13) 0.0598(7) 0.5336(8) 0.060(3) Uani 1 1 d . . . . .
H11 H 0.493065 0.010234 0.557871 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5826(14) 0.1279(8) 0.6038(8) 0.069(3) Uani 1 1 d . . . . .
H12 H 0.557356 0.123594 0.675252 0.083 Uiso 1 1 calc R U . . .
C13 C 0.6567(12) 0.2009(6) 0.5720(8) 0.056(3) Uani 1 1 d . . . . .
H13 H 0.683008 0.246058 0.620965 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6934(10) 0.2074(5) 0.4636(6) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.741479 0.257981 0.440096 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4500(15) -0.0706(7) 0.3782(10) 0.085(4) Uani 1 1 d . . . . .
H15A H 0.436800 -0.110387 0.317971 0.128 Uiso 1 1 calc R U . . .
H15B H 0.341399 -0.052601 0.395255 0.128 Uiso 1 1 calc R U . . .
H15C H 0.509528 -0.098597 0.440483 0.128 Uiso 1 1 calc R U . . .
C16 C 0.9434(11) 0.0086(6) 0.3637(7) 0.036(2) Uani 1 1 d . . . . .
C17 C 0.9351(11) -0.0779(6) 0.4013(8) 0.040(2) Uani 1 1 d . . . . .
C18 C 1.0017(15) -0.0975(7) 0.5070(9) 0.053(3) Uani 1 1 d . . . . .
H18 H 0.995329 -0.153991 0.532741 0.064 Uiso 1 1 calc R U . . .
C19 C 1.0771(13) -0.0343(8) 0.5741(9) 0.059(3) Uani 1 1 d . . . . .
H19 H 1.120611 -0.047980 0.645187 0.070 Uiso 1 1 calc R U . . .
C20 C 1.0880(13) 0.0484(7) 0.5367(9) 0.049(3) Uani 1 1 d . . . . .
H20 H 1.140978 0.090731 0.582161 0.059 Uiso 1 1 calc R U . . .
C21 C 1.0219(11) 0.0702(6) 0.4326(8) 0.040(2) Uani 1 1 d . . . . .
H21 H 1.030207 0.127072 0.408425 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8383(15) -0.2206(6) 0.3613(9) 0.075(3) Uani 1 1 d . . . . .
H22A H 0.776028 -0.253268 0.304025 0.113 Uiso 1 1 calc R U . . .
H22B H 0.777296 -0.219207 0.423747 0.113 Uiso 1 1 calc R U . . .
H22C H 0.945604 -0.247428 0.380794 0.113 Uiso 1 1 calc R U . . .
C23 C 0.3456(9) 0.2158(6) 0.1377(8) 0.042(3) Uani 1 1 d . . . . .
C24 C 0.4039(8) 0.2316(11) 0.0340(6) 0.047(2) Uani 1 1 d . . . . .
C25 C 0.4800(11) 0.3150(6) 0.0348(7) 0.047(2) Uani 1 1 d . . . . .
C26 C 0.4671(11) 0.3530(5) 0.1403(8) 0.046(2) Uani 1 1 d . . . . .
C27 C 0.3828(11) 0.2935(6) 0.2028(7) 0.044(2) Uani 1 1 d . . . . .
C28 C 0.2495(13) 0.1392(7) 0.1695(12) 0.088(4) Uani 1 1 d . . . . .
H28A H 0.271732 0.090461 0.124991 0.132 Uiso 1 1 calc R U . . .
H28B H 0.131587 0.152194 0.159322 0.132 Uiso 1 1 calc R U . . .
H28C H 0.282947 0.125606 0.244753 0.132 Uiso 1 1 calc R U . . .
C29 C 0.3868(14) 0.1698(8) -0.0592(10) 0.095(4) Uani 1 1 d . . . . .
H29A H 0.457758 0.188102 -0.112438 0.143 Uiso 1 1 calc R U . . .
H29B H 0.272189 0.168649 -0.091733 0.143 Uiso 1 1 calc R U . . .
H29C H 0.419607 0.112799 -0.033549 0.143 Uiso 1 1 calc R U . . .
C30 C 0.5459(15) 0.3604(8) -0.0596(10) 0.098(5) Uani 1 1 d . . . . .
H30A H 0.653651 0.385354 -0.035923 0.147 Uiso 1 1 calc R U . . .
H30B H 0.469216 0.405511 -0.086272 0.147 Uiso 1 1 calc R U . . .
H30C H 0.556685 0.319369 -0.116877 0.147 Uiso 1 1 calc R U . . .
C31 C 0.5243(14) 0.4419(6) 0.1759(12) 0.093(5) Uani 1 1 d . . . . .
H31A H 0.561467 0.441360 0.252672 0.139 Uiso 1 1 calc R U . . .
H31B H 0.432809 0.481974 0.161383 0.139 Uiso 1 1 calc R U . . .
H31C H 0.615213 0.459341 0.136660 0.139 Uiso 1 1 calc R U . . .
C32 C 0.3342(14) 0.3069(9) 0.3153(8) 0.094(4) Uani 1 1 d . . . . .
H32A H 0.351254 0.253952 0.356119 0.141 Uiso 1 1 calc R U . . .
H32B H 0.218038 0.323206 0.310515 0.141 Uiso 1 1 calc R U . . .
H32C H 0.402130 0.351999 0.351292 0.141 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
Ir1 N2 2.092(6) . ?
Ir1 N1 2.122(6) . ?
Ir1 C23 2.126(7) . ?
Ir1 C24 2.129(6) . ?
Ir1 C25 2.153(8) . ?
Ir1 C26 2.163(8) . ?
Ir1 C27 2.167(8) . ?
Ir1 Cl1 2.409(2) . ?
Ir1 C1 2.587(8) . ?
N1 C1 1.339(9) . ?
N1 C2 1.399(9) . ?
N2 C1 1.328(9) . ?
N2 C9 1.403(9) . ?
N3 C1 1.365(9) . ?
N3 C16 1.407(10) . ?
N3 H3 0.8600 . ?
O1 C3 1.375(9) . ?
O1 C8 1.427(9) . ?
O2 C10 1.346(10) . ?
O2 C15 1.426(10) . ?
O3 C17 1.374(11) . ?
O3 C22 1.405(10) . ?
C2 C7 1.394(11) . ?
C2 C3 1.398(10) . ?
C3 C4 1.379(11) . ?
C4 C5 1.372(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.363(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C14 1.373(10) . ?
C9 C10 1.402(11) . ?
C10 C11 1.393(12) . ?
C11 C12 1.374(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.352(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.407(12) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.378(12) . ?
C16 C17 1.415(12) . ?
C17 C18 1.385(13) . ?
C18 C19 1.373(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.363(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.434(11) . ?
C23 C27 1.454(12) . ?
C23 C28 1.487(13) . ?
C24 C25 1.422(16) . ?
C24 C29 1.488(14) . ?
C25 C26 1.442(13) . ?
C25 C30 1.507(13) . ?
C26 C27 1.419(13) . ?
C26 C31 1.494(12) . ?
C27 C32 1.500(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
N2 Ir1 N1 61.7(2) . . ?
N2 Ir1 C23 104.2(3) . . ?
N1 Ir1 C23 112.3(3) . . ?
N2 Ir1 C24 133.4(5) . . ?
N1 Ir1 C24 100.5(4) . . ?
C23 Ir1 C24 39.4(3) . . ?
N2 Ir1 C25 170.1(3) . . ?
N1 Ir1 C25 121.5(3) . . ?
C23 Ir1 C25 66.0(4) . . ?
C24 Ir1 C25 38.8(5) . . ?
N2 Ir1 C26 137.7(3) . . ?
N1 Ir1 C26 160.5(3) . . ?
C23 Ir1 C26 65.7(3) . . ?
C24 Ir1 C26 65.0(5) . . ?
C25 Ir1 C26 39.0(3) . . ?
N2 Ir1 C27 107.2(3) . . ?
N1 Ir1 C27 149.5(3) . . ?
C23 Ir1 C27 39.6(3) . . ?
C24 Ir1 C27 65.3(3) . . ?
C25 Ir1 C27 65.1(3) . . ?
C26 Ir1 C27 38.3(3) . . ?
N2 Ir1 Cl1 84.74(18) . . ?
N1 Ir1 Cl1 87.09(17) . . ?
C23 Ir1 Cl1 160.6(3) . . ?
C24 Ir1 Cl1 140.1(4) . . ?
C25 Ir1 Cl1 104.4(3) . . ?
C26 Ir1 Cl1 96.1(2) . . ?
C27 Ir1 Cl1 121.6(3) . . ?
N2 Ir1 C1 30.7(2) . . ?
N1 Ir1 C1 31.1(2) . . ?
C23 Ir1 C1 112.9(3) . . ?
C24 Ir1 C1 121.9(5) . . ?
C25 Ir1 C1 152.1(3) . . ?
C26 Ir1 C1 168.4(3) . . ?
C27 Ir1 C1 133.3(3) . . ?
Cl1 Ir1 C1 83.62(17) . . ?
C1 N1 C2 130.8(7) . . ?
C1 N1 Ir1 94.0(5) . . ?
C2 N1 Ir1 130.7(5) . . ?
C1 N2 C9 130.9(6) . . ?
C1 N2 Ir1 95.7(5) . . ?
C9 N2 Ir1 132.4(5) . . ?
C1 N3 C16 126.2(7) . . ?
C1 N3 H3 116.9 . . ?
C16 N3 H3 116.9 . . ?
C3 O1 C8 118.1(7) . . ?
C10 O2 C15 118.0(8) . . ?
C17 O3 C22 116.6(7) . . ?
N2 C1 N1 108.3(6) . . ?
N2 C1 N3 127.4(7) . . ?
N1 C1 N3 124.1(7) . . ?
N2 C1 Ir1 53.6(4) . . ?
N1 C1 Ir1 54.9(4) . . ?
N3 C1 Ir1 173.1(6) . . ?
C7 C2 C3 116.3(7) . . ?
C7 C2 N1 116.3(7) . . ?
C3 C2 N1 126.9(7) . . ?
O1 C3 C4 122.0(8) . . ?
O1 C3 C2 116.8(7) . . ?
C4 C3 C2 121.1(8) . . ?
C5 C4 C3 120.9(9) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 119.4(9) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.2(9) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 122.1(8) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 120.0(8) . . ?
C14 C9 N2 119.3(7) . . ?
C10 C9 N2 120.6(7) . . ?
O2 C10 C11 125.1(8) . . ?
O2 C10 C9 116.2(7) . . ?
C11 C10 C9 118.7(9) . . ?
C12 C11 C10 120.1(10) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 121.9(9) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 118.9(8) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 120.4(8) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 N3 123.3(8) . . ?
C21 C16 C17 118.8(9) . . ?
N3 C16 C17 117.9(8) . . ?
O3 C17 C18 126.3(9) . . ?
O3 C17 C16 114.6(8) . . ?
C18 C17 C16 119.2(9) . . ?
C19 C18 C17 120.6(10) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.0(10) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.9(10) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 120.6(9) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C27 106.7(9) . . ?
C24 C23 C28 127.1(11) . . ?
C27 C23 C28 126.0(10) . . ?
C24 C23 Ir1 70.4(4) . . ?
C27 C23 Ir1 71.7(5) . . ?
C28 C23 Ir1 127.7(7) . . ?
C25 C24 C23 109.4(9) . . ?
C25 C24 C29 125.8(10) . . ?
C23 C24 C29 124.9(13) . . ?
C25 C24 Ir1 71.5(5) . . ?
C23 C24 Ir1 70.2(4) . . ?
C29 C24 Ir1 124.4(7) . . ?
C24 C25 C26 107.3(8) . . ?
C24 C25 C30 127.1(10) . . ?
C26 C25 C30 125.4(10) . . ?
C24 C25 Ir1 69.7(5) . . ?
C26 C25 Ir1 70.9(5) . . ?
C30 C25 Ir1 129.5(7) . . ?
C27 C26 C25 108.6(8) . . ?
C27 C26 C31 125.5(10) . . ?
C25 C26 C31 125.9(10) . . ?
C27 C26 Ir1 71.0(5) . . ?
C25 C26 Ir1 70.1(5) . . ?
C31 C26 Ir1 127.2(6) . . ?
C26 C27 C23 108.1(7) . . ?
C26 C27 C32 127.4(10) . . ?
C23 C27 C32 124.5(10) . . ?
C26 C27 Ir1 70.7(5) . . ?
C23 C27 Ir1 68.7(5) . . ?
C32 C27 Ir1 127.3(7) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C9 N2 C1 N1 164.9(8) . . . . ?
Ir1 N2 C1 N1 -4.6(6) . . . . ?
C9 N2 C1 N3 -18.9(14) . . . . ?
Ir1 N2 C1 N3 171.5(7) . . . . ?
C9 N2 C1 Ir1 169.6(10) . . . . ?
C2 N1 C1 N2 162.1(7) . . . . ?
Ir1 N1 C1 N2 4.6(6) . . . . ?
C2 N1 C1 N3 -14.2(13) . . . . ?
Ir1 N1 C1 N3 -171.7(7) . . . . ?
C2 N1 C1 Ir1 157.5(9) . . . . ?
C16 N3 C1 N2 -11.6(13) . . . . ?
C16 N3 C1 N1 164.0(8) . . . . ?
C1 N1 C2 C7 -139.8(8) . . . . ?
Ir1 N1 C2 C7 9.9(10) . . . . ?
C1 N1 C2 C3 48.0(12) . . . . ?
Ir1 N1 C2 C3 -162.2(6) . . . . ?
C8 O1 C3 C4 22.8(11) . . . . ?
C8 O1 C3 C2 -160.4(7) . . . . ?
C7 C2 C3 O1 -174.7(7) . . . . ?
N1 C2 C3 O1 -2.6(12) . . . . ?
C7 C2 C3 C4 2.1(12) . . . . ?
N1 C2 C3 C4 174.2(8) . . . . ?
O1 C3 C4 C5 174.6(8) . . . . ?
C2 C3 C4 C5 -2.0(14) . . . . ?
C3 C4 C5 C6 0.3(15) . . . . ?
C4 C5 C6 C7 1.2(15) . . . . ?
C5 C6 C7 C2 -1.1(14) . . . . ?
C3 C2 C7 C6 -0.5(12) . . . . ?
N1 C2 C7 C6 -173.5(8) . . . . ?
C1 N2 C9 C14 133.0(9) . . . . ?
Ir1 N2 C9 C14 -61.1(10) . . . . ?
C1 N2 C9 C10 -50.0(12) . . . . ?
Ir1 N2 C9 C10 115.8(8) . . . . ?
C15 O2 C10 C11 3.7(14) . . . . ?
C15 O2 C10 C9 -175.1(8) . . . . ?
C14 C9 C10 O2 176.6(7) . . . . ?
N2 C9 C10 O2 -0.3(11) . . . . ?
C14 C9 C10 C11 -2.3(12) . . . . ?
N2 C9 C10 C11 -179.2(8) . . . . ?
O2 C10 C11 C12 -177.7(9) . . . . ?
C9 C10 C11 C12 1.1(15) . . . . ?
C10 C11 C12 C13 -0.2(17) . . . . ?
C11 C12 C13 C14 0.6(16) . . . . ?
C10 C9 C14 C13 2.7(12) . . . . ?
N2 C9 C14 C13 179.6(7) . . . . ?
C12 C13 C14 C9 -1.8(14) . . . . ?
C1 N3 C16 C21 -48.4(13) . . . . ?
C1 N3 C16 C17 133.8(9) . . . . ?
C22 O3 C17 C18 6.2(14) . . . . ?
C22 O3 C17 C16 -175.0(8) . . . . ?
C21 C16 C17 O3 -177.1(8) . . . . ?
N3 C16 C17 O3 0.9(12) . . . . ?
C21 C16 C17 C18 1.8(13) . . . . ?
N3 C16 C17 C18 179.7(8) . . . . ?
O3 C17 C18 C19 177.8(10) . . . . ?
C16 C17 C18 C19 -0.9(15) . . . . ?
C17 C18 C19 C20 -0.5(17) . . . . ?
C18 C19 C20 C21 1.1(17) . . . . ?
C19 C20 C21 C16 -0.2(15) . . . . ?
N3 C16 C21 C20 -179.0(9) . . . . ?
C17 C16 C21 C20 -1.2(13) . . . . ?
C27 C23 C24 C25 1.9(9) . . . . ?
C28 C23 C24 C25 175.9(8) . . . . ?
Ir1 C23 C24 C25 -61.1(5) . . . . ?
C27 C23 C24 C29 -178.3(8) . . . . ?
C28 C23 C24 C29 -4.3(14) . . . . ?
Ir1 C23 C24 C29 118.8(10) . . . . ?
C27 C23 C24 Ir1 63.0(6) . . . . ?
C28 C23 C24 Ir1 -123.0(9) . . . . ?
C23 C24 C25 C26 -0.9(9) . . . . ?
C29 C24 C25 C26 179.2(8) . . . . ?
Ir1 C24 C25 C26 -61.2(6) . . . . ?
C23 C24 C25 C30 -174.9(8) . . . . ?
C29 C24 C25 C30 5.2(15) . . . . ?
Ir1 C24 C25 C30 124.8(9) . . . . ?
C23 C24 C25 Ir1 60.3(6) . . . . ?
C29 C24 C25 Ir1 -119.6(9) . . . . ?
C24 C25 C26 C27 -0.4(9) . . . . ?
C30 C25 C26 C27 173.7(8) . . . . ?
Ir1 C25 C26 C27 -60.9(6) . . . . ?
C24 C25 C26 C31 -177.3(8) . . . . ?
C30 C25 C26 C31 -3.2(14) . . . . ?
Ir1 C25 C26 C31 122.2(9) . . . . ?
C24 C25 C26 Ir1 60.5(6) . . . . ?
C30 C25 C26 Ir1 -125.4(9) . . . . ?
C25 C26 C27 C23 1.6(9) . . . . ?
C31 C26 C27 C23 178.5(8) . . . . ?
Ir1 C26 C27 C23 -58.7(6) . . . . ?
C25 C26 C27 C32 -176.9(9) . . . . ?
C31 C26 C27 C32 0.0(15) . . . . ?
Ir1 C26 C27 C32 122.8(9) . . . . ?
C25 C26 C27 Ir1 60.3(6) . . . . ?
C31 C26 C27 Ir1 -122.7(9) . . . . ?
C24 C23 C27 C26 -2.1(9) . . . . ?
C28 C23 C27 C26 -176.2(8) . . . . ?
Ir1 C23 C27 C26 60.0(6) . . . . ?
C24 C23 C27 C32 176.4(8) . . . . ?
C28 C23 C27 C32 2.4(14) . . . . ?
Ir1 C23 C27 C32 -121.5(9) . . . . ?
C24 C23 C27 Ir1 -62.1(5) . . . . ?
C28 C23 C27 Ir1 123.8(9) . . . . ?

_refine_diff_density_max         0.959
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.086

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

data_15
_database_code_depnum_ccdc_archive 'CCDC 1575302'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H28 F3 N6 Rh'
_chemical_formula_sum            'C29 H28 F3 N6 Rh'
_chemical_formula_weight         620.48

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'
F F 0.0171 0.0103 '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                   8.8527(8)
_cell_length_b                   20.0313(13)
_cell_length_c                   16.1061(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.206(7)
_cell_angle_gamma                90
_cell_volume                     2768.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3723
_cell_measurement_theta_min      2.9699
_cell_measurement_theta_max      29.0807

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.666
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97366
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            22036
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.976
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5648
_reflns_number_gt                4255
_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX 2014'
_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)+(0.0438P)²+1.5854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5648
_refine_ls_number_parameters     352
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.1308
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.131
_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 0.39687(5) 0.30212(2) 0.73767(2) 0.03298(14) Uani 1 1 d . U . . .
N1 N 0.4117(5) 0.2997(2) 0.8737(2) 0.0387(10) Uani 1 1 d . U . . .
N2 N 0.3905(5) 0.2093(2) 0.7956(2) 0.0393(11) Uani 1 1 d . U . . .
N3 N 0.3365(6) 0.2003(2) 0.9344(3) 0.0452(12) Uani 1 1 d . U . . .
H3 H 0.392729 0.204940 0.985758 0.054 Uiso 1 1 calc R U . . .
N4 N 0.1507(6) 0.3055(2) 0.7241(3) 0.0475(11) Uani 1 1 d . U . . .
N5 N 0.0730(6) 0.2767(2) 0.6651(3) 0.0420(11) Uani 1 1 d . U . . .
N6 N -0.0070(7) 0.2479(3) 0.6083(3) 0.0660(16) Uani 1 1 d . U . . .
F1 F 0.6003(5) 0.38556(19) 0.9822(2) 0.0751(11) Uani 1 1 d . U . . .
F2 F 0.5742(5) 0.1148(2) 0.9027(3) 0.1002(15) Uani 1 1 d . U . . .
F3 F 0.3005(5) 0.11991(18) 1.0626(2) 0.0783(12) Uani 1 1 d . U . . .
C1 C 0.3799(6) 0.2345(2) 0.8696(3) 0.0336(12) Uani 1 1 d . U . . .
C2 C 0.3505(7) 0.3431(3) 0.9265(3) 0.0398(13) Uani 1 1 d . U . . .
C3 C 0.4474(8) 0.3866(3) 0.9803(3) 0.0512(15) Uani 1 1 d . U . . .
C4 C 0.3951(10) 0.4308(3) 1.0320(4) 0.0687(19) Uani 1 1 d . U . . .
H4 H 0.464163 0.459652 1.067631 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2413(10) 0.4319(3) 1.0306(4) 0.0696(19) Uani 1 1 d . U . . .
H5 H 0.205232 0.461032 1.066293 0.083 Uiso 1 1 calc R U . . .
C6 C 0.1388(9) 0.3904(3) 0.9771(4) 0.0638(18) Uani 1 1 d . U . . .
H6 H 0.033127 0.392069 0.975487 0.077 Uiso 1 1 calc R U . . .
C7 C 0.1935(8) 0.3458(3) 0.9251(3) 0.0511(15) Uani 1 1 d . U . . .
H7 H 0.123838 0.317501 0.888980 0.061 Uiso 1 1 calc R U . . .
C8 C 0.3998(6) 0.1416(3) 0.7745(3) 0.0392(12) Uani 1 1 d . U . . .
C9 C 0.4899(7) 0.0952(3) 0.8262(4) 0.0503(15) Uani 1 1 d . U . . .
C10 C 0.5033(8) 0.0303(3) 0.8032(5) 0.0687(19) Uani 1 1 d . U . . .
H10 H 0.564843 0.000537 0.841345 0.082 Uiso 1 1 calc R U . . .
C11 C 0.4250(9) 0.0097(3) 0.7233(5) 0.072(2) Uani 1 1 d . U . . .
H11 H 0.431769 -0.034336 0.706321 0.086 Uiso 1 1 calc R U . . .
C12 C 0.3370(9) 0.0548(3) 0.6689(4) 0.069(2) Uani 1 1 d . U . . .
H12 H 0.285616 0.041070 0.614108 0.083 Uiso 1 1 calc R U . . .
C13 C 0.3214(8) 0.1204(3) 0.6924(4) 0.0551(16) Uani 1 1 d . U . . .
H13 H 0.259722 0.150031 0.654180 0.066 Uiso 1 1 calc R U . . .
C14 C 0.2076(7) 0.1589(3) 0.9214(3) 0.0396(13) Uani 1 1 d . U . . .
C15 C 0.1875(8) 0.1189(3) 0.9877(4) 0.0495(15) Uani 1 1 d . U . . .
C16 C 0.0603(9) 0.0797(3) 0.9813(4) 0.0607(17) Uani 1 1 d . U . . .
H16 H 0.050324 0.053709 1.027457 0.073 Uiso 1 1 calc R U . . .
C17 C -0.0524(8) 0.0787(3) 0.9070(5) 0.0645(18) Uani 1 1 d . U . . .
H17 H -0.140266 0.052144 0.902440 0.077 Uiso 1 1 calc R U . . .
C18 C -0.0372(8) 0.1166(3) 0.8386(4) 0.0584(16) Uani 1 1 d . U . . .
H18 H -0.113197 0.114950 0.787199 0.070 Uiso 1 1 calc R U . . .
C19 C 0.0917(7) 0.1571(3) 0.8465(4) 0.0484(14) Uani 1 1 d . U . . .
H19 H 0.100436 0.183692 0.800558 0.058 Uiso 1 1 calc R U . . .
C20 C 0.5651(7) 0.2873(3) 0.6637(4) 0.0462(13) Uani 1 1 d . U . . .
C21 C 0.4235(7) 0.3127(3) 0.6102(3) 0.0424(13) Uani 1 1 d . U . . .
C22 C 0.3963(7) 0.3768(3) 0.6422(3) 0.0425(13) Uani 1 1 d . U . . .
C23 C 0.5167(7) 0.3906(3) 0.7155(3) 0.0470(14) Uani 1 1 d . U . . .
C24 C 0.6209(7) 0.3347(3) 0.7289(4) 0.0503(14) Uani 1 1 d . U . . .
C25 C 0.6381(9) 0.2221(3) 0.6537(5) 0.073(2) Uani 1 1 d . U . . .
H25A H 0.576834 0.199548 0.604214 0.109 Uiso 1 1 calc R U . . .
H25B H 0.741385 0.229390 0.646626 0.109 Uiso 1 1 calc R U . . .
H25C H 0.643237 0.195317 0.703694 0.109 Uiso 1 1 calc R U . . .
C26 C 0.3282(8) 0.2793(3) 0.5306(3) 0.0593(18) Uani 1 1 d . U . . .
H26A H 0.372253 0.236388 0.524036 0.089 Uiso 1 1 calc R U . . .
H26B H 0.223027 0.273735 0.535436 0.089 Uiso 1 1 calc R U . . .
H26C H 0.328752 0.306465 0.481556 0.089 Uiso 1 1 calc R U . . .
C27 C 0.2580(8) 0.4207(3) 0.6043(4) 0.0669(19) Uani 1 1 d . U . . .
H27A H 0.194030 0.399451 0.554542 0.100 Uiso 1 1 calc R U . . .
H27B H 0.198196 0.427595 0.645899 0.100 Uiso 1 1 calc R U . . .
H27C H 0.293726 0.462937 0.588423 0.100 Uiso 1 1 calc R U . . .
C28 C 0.5346(10) 0.4518(3) 0.7694(4) 0.082(2) Uani 1 1 d . U . . .
H28A H 0.626868 0.448115 0.815231 0.123 Uiso 1 1 calc R U . . .
H28B H 0.543270 0.490079 0.734920 0.123 Uiso 1 1 calc R U . . .
H28C H 0.445369 0.456820 0.792719 0.123 Uiso 1 1 calc R U . . .
C29 C 0.7700(8) 0.3298(4) 0.7974(4) 0.081(2) Uani 1 1 d . U . . .
H29A H 0.780768 0.368402 0.833694 0.122 Uiso 1 1 calc R U . . .
H29B H 0.767973 0.290337 0.830995 0.122 Uiso 1 1 calc R U . . .
H29C H 0.856428 0.327481 0.771384 0.122 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 N2 2.088(4) . ?
Rh1 C24 2.125(6) . ?
Rh1 C21 2.134(5) . ?
Rh1 N4 2.137(5) . ?
Rh1 C23 2.139(5) . ?
Rh1 C20 2.143(5) . ?
Rh1 C22 2.144(5) . ?
Rh1 N1 2.164(4) . ?
Rh1 C1 2.555(5) . ?
N1 C1 1.333(6) . ?
N1 C2 1.413(7) . ?
N2 C1 1.319(6) . ?
N2 C8 1.405(6) . ?
N3 C1 1.379(6) . ?
N3 C14 1.385(7) . ?
N3 H3 0.8600 . ?
N4 N5 1.178(6) . ?
N5 N6 1.163(6) . ?
F1 C3 1.346(7) . ?
F2 C9 1.333(6) . ?
F3 C15 1.365(7) . ?
C2 C3 1.371(7) . ?
C2 C7 1.386(8) . ?
C3 C4 1.372(8) . ?
C4 C5 1.355(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.366(8) . ?
C8 C13 1.400(7) . ?
C9 C10 1.366(8) . ?
C10 C11 1.368(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.379(8) . ?
C14 C15 1.381(7) . ?
C15 C16 1.356(8) . ?
C16 C17 1.357(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C24 1.411(8) . ?
C20 C21 1.430(8) . ?
C20 C25 1.483(8) . ?
C21 C22 1.426(7) . ?
C21 C26 1.507(7) . ?
C22 C23 1.410(8) . ?
C22 C27 1.509(8) . ?
C23 C24 1.434(8) . ?
C23 C28 1.489(8) . ?
C24 C29 1.501(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
N2 Rh1 C24 115.5(2) . . ?
N2 Rh1 C21 122.68(19) . . ?
C24 Rh1 C21 65.2(2) . . ?
N2 Rh1 N4 86.28(18) . . ?
C24 Rh1 N4 158.2(2) . . ?
C21 Rh1 N4 104.4(2) . . ?
N2 Rh1 C23 151.8(2) . . ?
C24 Rh1 C23 39.3(2) . . ?
C21 Rh1 C23 65.2(2) . . ?
N4 Rh1 C23 119.4(2) . . ?
N2 Rh1 C20 102.92(19) . . ?
C24 Rh1 C20 38.6(2) . . ?
C21 Rh1 C20 39.1(2) . . ?
N4 Rh1 C20 141.0(2) . . ?
C23 Rh1 C20 65.3(2) . . ?
N2 Rh1 C22 161.17(18) . . ?
C24 Rh1 C22 64.9(2) . . ?
C21 Rh1 C22 38.95(19) . . ?
N4 Rh1 C22 94.7(2) . . ?
C23 Rh1 C22 38.4(2) . . ?
C20 Rh1 C22 65.0(2) . . ?
N2 Rh1 N1 61.88(15) . . ?
C24 Rh1 N1 104.4(2) . . ?
C21 Rh1 N1 169.52(19) . . ?
N4 Rh1 N1 84.90(16) . . ?
C23 Rh1 N1 106.16(18) . . ?
C20 Rh1 N1 133.0(2) . . ?
C22 Rh1 N1 136.96(18) . . ?
N2 Rh1 C1 30.98(15) . . ?
C24 Rh1 C1 117.64(19) . . ?
C21 Rh1 C1 153.61(19) . . ?
N4 Rh1 C1 80.52(17) . . ?
C23 Rh1 C1 135.25(18) . . ?
C20 Rh1 C1 125.4(2) . . ?
C22 Rh1 C1 167.35(19) . . ?
N1 Rh1 C1 31.44(15) . . ?
C1 N1 C2 121.7(4) . . ?
C1 N1 Rh1 90.7(3) . . ?
C2 N1 Rh1 131.1(3) . . ?
C1 N2 C8 127.6(4) . . ?
C1 N2 Rh1 94.5(3) . . ?
C8 N2 Rh1 137.9(3) . . ?
C1 N3 C14 123.8(4) . . ?
C1 N3 H3 118.1 . . ?
C14 N3 H3 118.1 . . ?
N5 N4 Rh1 116.5(4) . . ?
N6 N5 N4 177.9(6) . . ?
N2 C1 N1 111.1(4) . . ?
N2 C1 N3 125.9(4) . . ?
N1 C1 N3 122.9(5) . . ?
N2 C1 Rh1 54.6(2) . . ?
N1 C1 Rh1 57.9(2) . . ?
N3 C1 Rh1 167.6(4) . . ?
C3 C2 C7 117.0(6) . . ?
C3 C2 N1 119.9(6) . . ?
C7 C2 N1 123.1(5) . . ?
F1 C3 C2 118.3(5) . . ?
F1 C3 C4 118.9(6) . . ?
C2 C3 C4 122.8(7) . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 119.6(7) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 120.8(6) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C13 116.7(5) . . ?
C9 C8 N2 124.6(5) . . ?
C13 C8 N2 118.4(5) . . ?
F2 C9 C10 117.6(6) . . ?
F2 C9 C8 118.4(5) . . ?
C10 C9 C8 124.0(6) . . ?
C9 C10 C11 119.0(6) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 118.9(6) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 122.3(6) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C8 119.1(6) . . ?
C12 C13 H13 120.4 . . ?
C8 C13 H13 120.4 . . ?
C19 C14 C15 116.9(6) . . ?
C19 C14 N3 123.8(5) . . ?
C15 C14 N3 119.3(5) . . ?
C16 C15 F3 119.4(5) . . ?
C16 C15 C14 122.6(6) . . ?
F3 C15 C14 118.0(5) . . ?
C15 C16 C17 119.6(6) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 120.3(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.5(6) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 121.1(6) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C24 C20 C21 107.8(5) . . ?
C24 C20 C25 126.2(6) . . ?
C21 C20 C25 126.0(6) . . ?
C24 C20 Rh1 70.0(3) . . ?
C21 C20 Rh1 70.1(3) . . ?
C25 C20 Rh1 124.3(4) . . ?
C22 C21 C20 107.6(5) . . ?
C22 C21 C26 126.8(5) . . ?
C20 C21 C26 125.4(5) . . ?
C22 C21 Rh1 70.9(3) . . ?
C20 C21 Rh1 70.8(3) . . ?
C26 C21 Rh1 127.1(4) . . ?
C23 C22 C21 108.6(5) . . ?
C23 C22 C27 126.6(5) . . ?
C21 C22 C27 124.8(5) . . ?
C23 C22 Rh1 70.6(3) . . ?
C21 C22 Rh1 70.1(3) . . ?
C27 C22 Rh1 123.7(4) . . ?
C22 C23 C24 107.4(5) . . ?
C22 C23 C28 126.9(6) . . ?
C24 C23 C28 125.7(6) . . ?
C22 C23 Rh1 71.0(3) . . ?
C24 C23 Rh1 69.8(3) . . ?
C28 C23 Rh1 124.9(4) . . ?
C20 C24 C23 108.6(5) . . ?
C20 C24 C29 126.0(6) . . ?
C23 C24 C29 125.4(6) . . ?
C20 C24 Rh1 71.4(3) . . ?
C23 C24 Rh1 70.9(3) . . ?
C29 C24 Rh1 126.7(4) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C8 N2 C1 N1 164.7(5) . . . . ?
Rh1 N2 C1 N1 -13.0(5) . . . . ?
C8 N2 C1 N3 -17.6(9) . . . . ?
Rh1 N2 C1 N3 164.7(5) . . . . ?
C8 N2 C1 Rh1 177.7(6) . . . . ?
C2 N1 C1 N2 153.9(5) . . . . ?
Rh1 N1 C1 N2 12.5(4) . . . . ?
C2 N1 C1 N3 -23.9(8) . . . . ?
Rh1 N1 C1 N3 -165.2(5) . . . . ?
C2 N1 C1 Rh1 141.3(5) . . . . ?
C14 N3 C1 N2 -47.5(8) . . . . ?
C14 N3 C1 N1 129.9(6) . . . . ?
C14 N3 C1 Rh1 40(2) . . . . ?
C1 N1 C2 C3 130.8(5) . . . . ?
Rh1 N1 C2 C3 -105.2(5) . . . . ?
C1 N1 C2 C7 -51.2(7) . . . . ?
Rh1 N1 C2 C7 72.8(6) . . . . ?
C7 C2 C3 F1 -179.2(5) . . . . ?
N1 C2 C3 F1 -1.1(8) . . . . ?
C7 C2 C3 C4 0.7(8) . . . . ?
N1 C2 C3 C4 178.9(5) . . . . ?
F1 C3 C4 C5 -179.8(6) . . . . ?
C2 C3 C4 C5 0.2(10) . . . . ?
C3 C4 C5 C6 -1.3(10) . . . . ?
C4 C5 C6 C7 1.4(10) . . . . ?
C3 C2 C7 C6 -0.7(8) . . . . ?
N1 C2 C7 C6 -178.7(5) . . . . ?
C5 C6 C7 C2 -0.4(9) . . . . ?
C1 N2 C8 C9 -43.0(9) . . . . ?
Rh1 N2 C8 C9 133.6(5) . . . . ?
C1 N2 C8 C13 142.2(6) . . . . ?
Rh1 N2 C8 C13 -41.1(8) . . . . ?
C13 C8 C9 F2 175.6(6) . . . . ?
N2 C8 C9 F2 0.8(9) . . . . ?
C13 C8 C9 C10 -2.0(10) . . . . ?
N2 C8 C9 C10 -176.8(6) . . . . ?
F2 C9 C10 C11 -176.4(6) . . . . ?
C8 C9 C10 C11 1.2(11) . . . . ?
C9 C10 C11 C12 0.5(11) . . . . ?
C10 C11 C12 C13 -1.4(12) . . . . ?
C11 C12 C13 C8 0.6(11) . . . . ?
C9 C8 C13 C12 1.0(9) . . . . ?
N2 C8 C13 C12 176.2(6) . . . . ?
C1 N3 C14 C19 -13.3(8) . . . . ?
C1 N3 C14 C15 170.0(5) . . . . ?
C19 C14 C15 C16 -0.5(9) . . . . ?
N3 C14 C15 C16 176.5(6) . . . . ?
C19 C14 C15 F3 -179.8(5) . . . . ?
N3 C14 C15 F3 -2.9(8) . . . . ?
F3 C15 C16 C17 179.9(5) . . . . ?
C14 C15 C16 C17 0.5(10) . . . . ?
C15 C16 C17 C18 0.5(10) . . . . ?
C16 C17 C18 C19 -1.7(10) . . . . ?
C15 C14 C19 C18 -0.7(8) . . . . ?
N3 C14 C19 C18 -177.5(5) . . . . ?
C17 C18 C19 C14 1.7(9) . . . . ?
C24 C20 C21 C22 1.6(6) . . . . ?
C25 C20 C21 C22 -179.7(5) . . . . ?
Rh1 C20 C21 C22 61.7(3) . . . . ?
C24 C20 C21 C26 177.4(5) . . . . ?
C25 C20 C21 C26 -3.9(9) . . . . ?
Rh1 C20 C21 C26 -122.5(5) . . . . ?
C24 C20 C21 Rh1 -60.2(4) . . . . ?
C25 C20 C21 Rh1 118.6(6) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
C26 C21 C22 C23 -177.0(5) . . . . ?
Rh1 C21 C22 C23 60.4(4) . . . . ?
C20 C21 C22 C27 -179.6(5) . . . . ?
C26 C21 C22 C27 4.7(8) . . . . ?
Rh1 C21 C22 C27 -117.9(5) . . . . ?
C20 C21 C22 Rh1 -61.7(4) . . . . ?
C26 C21 C22 Rh1 122.6(5) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C27 C22 C23 C24 178.7(5) . . . . ?
Rh1 C22 C23 C24 60.6(4) . . . . ?
C21 C22 C23 C28 -179.9(5) . . . . ?
C27 C22 C23 C28 -1.7(9) . . . . ?
Rh1 C22 C23 C28 -119.9(6) . . . . ?
C21 C22 C23 Rh1 -60.1(4) . . . . ?
C27 C22 C23 Rh1 118.1(6) . . . . ?
C21 C20 C24 C23 -1.3(6) . . . . ?
C25 C20 C24 C23 -180.0(5) . . . . ?
Rh1 C20 C24 C23 -61.5(4) . . . . ?
C21 C20 C24 C29 -177.4(6) . . . . ?
C25 C20 C24 C29 3.9(10) . . . . ?
Rh1 C20 C24 C29 122.3(6) . . . . ?
C21 C20 C24 Rh1 60.2(4) . . . . ?
C25 C20 C24 Rh1 -118.5(6) . . . . ?
C22 C23 C24 C20 0.4(6) . . . . ?
C28 C23 C24 C20 -179.1(5) . . . . ?
Rh1 C23 C24 C20 61.8(4) . . . . ?
C22 C23 C24 C29 176.7(6) . . . . ?
C28 C23 C24 C29 -2.9(9) . . . . ?
Rh1 C23 C24 C29 -122.0(6) . . . . ?
C22 C23 C24 Rh1 -61.4(4) . . . . ?
C28 C23 C24 Rh1 119.1(6) . . . . ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_17
_database_code_depnum_ccdc_archive 'CCDC 1575304'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H37 N6 O3 Rh'
_chemical_formula_sum            'C32 H37 N6 O3 Rh'
_chemical_formula_weight         656.58

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   7.7877(2)
_cell_length_b                   10.8878(3)
_cell_length_c                   18.3953(5)
_cell_angle_alpha                93.177(2)
_cell_angle_beta                 100.148(2)
_cell_angle_gamma                98.666(2)
_cell_volume                     1512.43(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9010
_cell_measurement_theta_min      3.0257
_cell_measurement_theta_max      29.1800

_exptl_crystal_description       Rhombic
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.608
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            21498
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.032
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6187
_reflns_number_gt                5765
_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX 2014'
_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)+(0.0382P)²+0.5277P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6187
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002

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 0.82555(2) 0.36141(2) 0.16231(2) 0.03058(7) Uani 1 1 d . . . . .
N1 N 0.9252(3) 0.27730(16) 0.25768(10) 0.0356(4) Uani 1 1 d . . . . .
N2 N 0.9845(2) 0.47801(16) 0.25326(10) 0.0328(4) Uani 1 1 d . . . . .
N3 N 1.1307(3) 0.39860(17) 0.35998(10) 0.0378(4) Uani 1 1 d . . . . .
H3 H 1.142967 0.470589 0.383766 0.045 Uiso 1 1 calc R U . . .
N4 N 1.0670(3) 0.3444(2) 0.12708(12) 0.0453(5) Uani 1 1 d . . . . .
N5 N 1.0761(3) 0.2788(2) 0.07536(13) 0.0485(5) Uani 1 1 d . . . . .
N6 N 1.0953(5) 0.2179(3) 0.02480(17) 0.0859(10) Uani 1 1 d . . . . .
O1 O 0.9242(3) 0.07021(17) 0.17482(11) 0.0670(6) Uani 1 1 d . . . . .
O2 O 1.0573(2) 0.63959(15) 0.38113(9) 0.0443(4) Uani 1 1 d . . . . .
O3 O 1.2592(2) 0.45224(17) 0.49998(9) 0.0480(4) Uani 1 1 d . . . . .
C1 C 1.0163(3) 0.3827(2) 0.29301(12) 0.0310(4) Uani 1 1 d . . . . .
C2 C 0.8831(3) 0.1627(2) 0.28630(13) 0.0354(5) Uani 1 1 d . . . . .
C3 C 0.8794(4) 0.0537(2) 0.24198(15) 0.0455(6) Uani 1 1 d . . . . .
C4 C 0.8337(4) -0.0621(2) 0.26791(19) 0.0604(8) Uani 1 1 d . . . . .
H4 H 0.829843 -0.134743 0.238191 0.073 Uiso 1 1 calc R U . . .
C5 C 0.7942(4) -0.0685(3) 0.3378(2) 0.0663(9) Uani 1 1 d . . . . .
H5 H 0.765463 -0.146067 0.355332 0.080 Uiso 1 1 calc R U . . .
C6 C 0.7966(4) 0.0367(3) 0.38175(18) 0.0606(8) Uani 1 1 d . . . . .
H6 H 0.769387 0.030815 0.428804 0.073 Uiso 1 1 calc R U . . .
C7 C 0.8398(3) 0.1528(2) 0.35611(15) 0.0460(6) Uani 1 1 d . . . . .
H7 H 0.839727 0.224618 0.385924 0.055 Uiso 1 1 calc R U . . .
C8 C 0.9220(6) -0.0368(3) 0.1261(2) 0.0819(11) Uani 1 1 d . . . . .
H8A H 0.956428 -0.010764 0.080979 0.123 Uiso 1 1 calc R U . . .
H8B H 1.003111 -0.087377 0.149377 0.123 Uiso 1 1 calc R U . . .
H8C H 0.804884 -0.084390 0.114992 0.123 Uiso 1 1 calc R U . . .
C9 C 1.0947(3) 0.59516(19) 0.25863(12) 0.0310(4) Uani 1 1 d . . . . .
C10 C 1.1321(3) 0.6784(2) 0.32227(13) 0.0352(5) Uani 1 1 d . . . . .
C11 C 1.2377(4) 0.7932(2) 0.32350(15) 0.0515(7) Uani 1 1 d . . . . .
H11 H 1.264627 0.847295 0.366319 0.062 Uiso 1 1 calc R U . . .
C12 C 1.3029(4) 0.8272(3) 0.26137(17) 0.0595(8) Uani 1 1 d . . . . .
H12 H 1.375764 0.903567 0.262808 0.071 Uiso 1 1 calc R U . . .
C13 C 1.2616(4) 0.7501(3) 0.19796(17) 0.0553(7) Uani 1 1 d . . . . .
H13 H 1.303271 0.774588 0.155760 0.066 Uiso 1 1 calc R U . . .
C14 C 1.1570(3) 0.6347(2) 0.19649(14) 0.0436(6) Uani 1 1 d . . . . .
H14 H 1.128133 0.582696 0.152774 0.052 Uiso 1 1 calc R U . . .
C15 C 1.0930(4) 0.7195(3) 0.44741(15) 0.0556(7) Uani 1 1 d . . . . .
H15A H 1.032529 0.680673 0.483451 0.083 Uiso 1 1 calc R U . . .
H15B H 1.217993 0.735003 0.466379 0.083 Uiso 1 1 calc R U . . .
H15C H 1.052763 0.797024 0.437270 0.083 Uiso 1 1 calc R U . . .
C16 C 1.2300(3) 0.3149(2) 0.39499(12) 0.0313(4) Uani 1 1 d . . . . .
C17 C 1.2972(3) 0.3430(2) 0.47117(13) 0.0367(5) Uani 1 1 d . . . . .
C18 C 1.3963(4) 0.2657(3) 0.51010(16) 0.0510(7) Uani 1 1 d . . . . .
H18 H 1.438815 0.283896 0.560652 0.061 Uiso 1 1 calc R U . . .
C19 C 1.4324(4) 0.1612(3) 0.47399(19) 0.0614(8) Uani 1 1 d . . . . .
H19 H 1.497624 0.107930 0.500509 0.074 Uiso 1 1 calc R U . . .
C20 C 1.3735(4) 0.1352(2) 0.39967(19) 0.0563(8) Uani 1 1 d . . . . .
H20 H 1.401290 0.065409 0.375705 0.068 Uiso 1 1 calc R U . . .
C21 C 1.2720(3) 0.2120(2) 0.35923(15) 0.0422(6) Uani 1 1 d . . . . .
H21 H 1.232807 0.193954 0.308465 0.051 Uiso 1 1 calc R U . . .
C22 C 1.3253(4) 0.4888(3) 0.57646(14) 0.0594(8) Uani 1 1 d . . . . .
H22A H 1.289397 0.566382 0.589424 0.089 Uiso 1 1 calc R U . . .
H22B H 1.279033 0.425895 0.605678 0.089 Uiso 1 1 calc R U . . .
H22C H 1.452030 0.498631 0.585906 0.089 Uiso 1 1 calc R U . . .
C23 C 0.5651(3) 0.3957(3) 0.16839(14) 0.0442(6) Uani 1 1 d . . . . .
C24 C 0.5514(3) 0.2727(2) 0.13487(14) 0.0452(6) Uani 1 1 d . . . . .
C25 C 0.6242(3) 0.2787(2) 0.06944(13) 0.0418(6) Uani 1 1 d . . . . .
C26 C 0.6801(3) 0.4083(2) 0.06069(13) 0.0397(5) Uani 1 1 d . . . . .
C27 C 0.6423(3) 0.4798(2) 0.12099(14) 0.0423(6) Uani 1 1 d . . . . .
C28 C 0.4984(4) 0.4309(4) 0.23646(18) 0.0710(9) Uani 1 1 d . . . . .
H28A H 0.524591 0.519713 0.247156 0.107 Uiso 1 1 calc R U . . .
H28B H 0.372856 0.404168 0.228689 0.107 Uiso 1 1 calc R U . . .
H28C H 0.554873 0.391354 0.277402 0.107 Uiso 1 1 calc R U . . .
C29 C 0.4719(4) 0.1561(3) 0.1642(2) 0.0712(10) Uani 1 1 d . . . . .
H29A H 0.432312 0.177125 0.209143 0.107 Uiso 1 1 calc R U . . .
H29B H 0.373387 0.113800 0.128110 0.107 Uiso 1 1 calc R U . . .
H29C H 0.559136 0.102543 0.174130 0.107 Uiso 1 1 calc R U . . .
C30 C 0.6306(5) 0.1718(3) 0.01603(17) 0.0663(9) Uani 1 1 d . . . . .
H30A H 0.687053 0.202025 -0.023357 0.099 Uiso 1 1 calc R U . . .
H30B H 0.696442 0.113871 0.041286 0.099 Uiso 1 1 calc R U . . .
H30C H 0.512516 0.130631 -0.004162 0.099 Uiso 1 1 calc R U . . .
C31 C 0.7602(4) 0.4579(3) -0.00219(15) 0.0596(8) Uani 1 1 d . . . . .
H31A H 0.771580 0.389653 -0.035393 0.089 Uiso 1 1 calc R U . . .
H31B H 0.685496 0.509930 -0.028335 0.089 Uiso 1 1 calc R U . . .
H31C H 0.874793 0.505896 0.016840 0.089 Uiso 1 1 calc R U . . .
C32 C 0.6812(4) 0.6192(3) 0.1336(2) 0.0652(9) Uani 1 1 d . . . . .
H32A H 0.643151 0.645150 0.178090 0.098 Uiso 1 1 calc R U . . .
H32B H 0.806004 0.646820 0.138545 0.098 Uiso 1 1 calc R U . . .
H32C H 0.619264 0.654957 0.092303 0.098 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 2.1051(18) . ?
Rh1 N2 2.1223(17) . ?
Rh1 N4 2.124(2) . ?
Rh1 C27 2.135(2) . ?
Rh1 C23 2.138(2) . ?
Rh1 C26 2.138(2) . ?
Rh1 C25 2.156(2) . ?
Rh1 C24 2.166(2) . ?
Rh1 C1 2.572(2) . ?
N1 C1 1.323(3) . ?
N1 C2 1.397(3) . ?
N2 C1 1.331(3) . ?
N2 C9 1.414(3) . ?
N3 C1 1.373(3) . ?
N3 C16 1.394(3) . ?
N3 H3 0.8600 . ?
N4 N5 1.176(3) . ?
N5 N6 1.157(3) . ?
O1 C3 1.356(3) . ?
O1 C8 1.427(3) . ?
O2 C10 1.374(3) . ?
O2 C15 1.418(3) . ?
O3 C17 1.369(3) . ?
O3 C22 1.423(3) . ?
C2 C7 1.390(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.391(4) . ?
C4 C5 1.378(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.360(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C14 1.384(3) . ?
C9 C10 1.399(3) . ?
C10 C11 1.386(3) . ?
C11 C12 1.377(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.359(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.379(3) . ?
C16 C17 1.406(3) . ?
C17 C18 1.373(3) . ?
C18 C19 1.376(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.363(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.424(4) . ?
C23 C27 1.438(4) . ?
C23 C28 1.490(4) . ?
C24 C25 1.418(4) . ?
C24 C29 1.498(4) . ?
C25 C26 1.438(3) . ?
C25 C30 1.494(4) . ?
C26 C27 1.419(4) . ?
C26 C31 1.497(4) . ?
C27 C32 1.499(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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 N2 61.88(7) . . ?
N1 Rh1 N4 86.59(8) . . ?
N2 Rh1 N4 85.76(8) . . ?
N1 Rh1 C27 142.99(9) . . ?
N2 Rh1 C27 100.80(8) . . ?
N4 Rh1 C27 126.67(10) . . ?
N1 Rh1 C23 108.97(9) . . ?
N2 Rh1 C23 102.75(9) . . ?
N4 Rh1 C23 164.36(9) . . ?
C27 Rh1 C23 39.34(10) . . ?
N1 Rh1 C26 166.72(8) . . ?
N2 Rh1 C26 130.30(8) . . ?
N4 Rh1 C26 98.87(9) . . ?
C27 Rh1 C26 38.78(10) . . ?
C23 Rh1 C26 65.60(10) . . ?
N1 Rh1 C25 127.81(8) . . ?
N2 Rh1 C25 165.81(8) . . ?
N4 Rh1 C25 104.23(9) . . ?
C27 Rh1 C25 65.19(9) . . ?
C23 Rh1 C25 65.27(10) . . ?
C26 Rh1 C25 39.14(9) . . ?
N1 Rh1 C24 103.22(8) . . ?
N2 Rh1 C24 135.19(9) . . ?
N4 Rh1 C24 137.84(9) . . ?
C27 Rh1 C24 64.72(9) . . ?
C23 Rh1 C24 38.63(10) . . ?
C26 Rh1 C24 64.70(9) . . ?
C25 Rh1 C24 38.32(10) . . ?
N1 Rh1 C1 30.85(7) . . ?
N2 Rh1 C1 31.10(7) . . ?
N4 Rh1 C1 83.96(8) . . ?
C27 Rh1 C1 126.25(8) . . ?
C23 Rh1 C1 110.13(8) . . ?
C26 Rh1 C1 161.27(8) . . ?
C25 Rh1 C1 157.83(9) . . ?
C24 Rh1 C1 124.39(8) . . ?
C1 N1 C2 128.40(19) . . ?
C1 N1 Rh1 94.48(13) . . ?
C2 N1 Rh1 135.28(14) . . ?
C1 N2 C9 126.28(18) . . ?
C1 N2 Rh1 93.47(12) . . ?
C9 N2 Rh1 132.96(14) . . ?
C1 N3 C16 129.33(19) . . ?
C1 N3 H3 115.3 . . ?
C16 N3 H3 115.3 . . ?
N5 N4 Rh1 123.39(18) . . ?
N6 N5 N4 175.9(3) . . ?
C3 O1 C8 118.9(2) . . ?
C10 O2 C15 118.60(19) . . ?
C17 O3 C22 117.9(2) . . ?
N1 C1 N2 109.93(18) . . ?
N1 C1 N3 128.0(2) . . ?
N2 C1 N3 122.04(19) . . ?
N1 C1 Rh1 54.67(11) . . ?
N2 C1 Rh1 55.44(10) . . ?
N3 C1 Rh1 174.83(17) . . ?
C7 C2 N1 122.7(2) . . ?
C7 C2 C3 118.7(2) . . ?
N1 C2 C3 118.5(2) . . ?
O1 C3 C4 124.3(2) . . ?
O1 C3 C2 115.6(2) . . ?
C4 C3 C2 120.1(3) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 120.6(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 117.8(2) . . ?
C14 C9 N2 118.9(2) . . ?
C10 C9 N2 123.0(2) . . ?
O2 C10 C11 123.4(2) . . ?
O2 C10 C9 116.25(19) . . ?
C11 C10 C9 120.3(2) . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 121.4(2) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 N3 124.4(2) . . ?
C21 C16 C17 119.1(2) . . ?
N3 C16 C17 116.5(2) . . ?
O3 C17 C18 125.2(2) . . ?
O3 C17 C16 114.3(2) . . ?
C18 C17 C16 120.5(2) . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 119.5(2) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C27 107.1(2) . . ?
C24 C23 C28 126.3(3) . . ?
C27 C23 C28 126.4(3) . . ?
C24 C23 Rh1 71.74(14) . . ?
C27 C23 Rh1 70.24(14) . . ?
C28 C23 Rh1 126.88(19) . . ?
C25 C24 C23 109.1(2) . . ?
C25 C24 C29 125.7(3) . . ?
C23 C24 C29 125.1(3) . . ?
C25 C24 Rh1 70.47(13) . . ?
C23 C24 Rh1 69.62(13) . . ?
C29 C24 Rh1 126.27(19) . . ?
C24 C25 C26 107.4(2) . . ?
C24 C25 C30 126.7(2) . . ?
C26 C25 C30 125.7(3) . . ?
C24 C25 Rh1 71.21(13) . . ?
C26 C25 Rh1 69.77(12) . . ?
C30 C25 Rh1 127.58(19) . . ?
C27 C26 C25 108.0(2) . . ?
C27 C26 C31 126.4(2) . . ?
C25 C26 C31 125.6(3) . . ?
C27 C26 Rh1 70.49(13) . . ?
C25 C26 Rh1 71.09(13) . . ?
C31 C26 Rh1 125.07(17) . . ?
C26 C27 C23 108.3(2) . . ?
C26 C27 C32 125.4(3) . . ?
C23 C27 C32 126.2(3) . . ?
C26 C27 Rh1 70.72(13) . . ?
C23 C27 Rh1 70.42(14) . . ?
C32 C27 Rh1 123.40(17) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C2 N1 C1 N2 -161.7(2) . . . . ?
Rh1 N1 C1 N2 4.61(19) . . . . ?
C2 N1 C1 N3 19.2(4) . . . . ?
Rh1 N1 C1 N3 -174.5(2) . . . . ?
C2 N1 C1 Rh1 -166.3(3) . . . . ?
C9 N2 C1 N1 -157.6(2) . . . . ?
Rh1 N2 C1 N1 -4.57(19) . . . . ?
C9 N2 C1 N3 21.5(4) . . . . ?
Rh1 N2 C1 N3 174.60(19) . . . . ?
C9 N2 C1 Rh1 -153.1(3) . . . . ?
C16 N3 C1 N1 25.9(4) . . . . ?
C16 N3 C1 N2 -153.1(2) . . . . ?
C1 N1 C2 C7 37.7(4) . . . . ?
Rh1 N1 C2 C7 -122.7(2) . . . . ?
C1 N1 C2 C3 -144.3(2) . . . . ?
Rh1 N1 C2 C3 55.3(3) . . . . ?
C8 O1 C3 C4 1.3(4) . . . . ?
C8 O1 C3 C2 -179.5(3) . . . . ?
C7 C2 C3 O1 -179.6(2) . . . . ?
N1 C2 C3 O1 2.3(3) . . . . ?
C7 C2 C3 C4 -0.3(4) . . . . ?
N1 C2 C3 C4 -178.4(2) . . . . ?
O1 C3 C4 C5 178.5(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
N1 C2 C7 C6 179.1(2) . . . . ?
C3 C2 C7 C6 1.1(4) . . . . ?
C5 C6 C7 C2 -0.9(4) . . . . ?
C1 N2 C9 C14 121.1(3) . . . . ?
Rh1 N2 C9 C14 -20.7(3) . . . . ?
C1 N2 C9 C10 -64.5(3) . . . . ?
Rh1 N2 C9 C10 153.69(18) . . . . ?
C15 O2 C10 C11 -1.6(4) . . . . ?
C15 O2 C10 C9 179.1(2) . . . . ?
C14 C9 C10 O2 175.4(2) . . . . ?
N2 C9 C10 O2 0.9(3) . . . . ?
C14 C9 C10 C11 -4.0(3) . . . . ?
N2 C9 C10 C11 -178.4(2) . . . . ?
O2 C10 C11 C12 -177.7(3) . . . . ?
C9 C10 C11 C12 1.6(4) . . . . ?
C10 C11 C12 C13 1.4(5) . . . . ?
C11 C12 C13 C14 -1.8(5) . . . . ?
C10 C9 C14 C13 3.6(4) . . . . ?
N2 C9 C14 C13 178.3(2) . . . . ?
C12 C13 C14 C9 -0.7(4) . . . . ?
C1 N3 C16 C21 20.3(4) . . . . ?
C1 N3 C16 C17 -162.9(2) . . . . ?
C22 O3 C17 C18 -0.7(4) . . . . ?
C22 O3 C17 C16 -178.8(2) . . . . ?
C21 C16 C17 O3 175.1(2) . . . . ?
N3 C16 C17 O3 -1.8(3) . . . . ?
C21 C16 C17 C18 -3.0(3) . . . . ?
N3 C16 C17 C18 180.0(2) . . . . ?
O3 C17 C18 C19 -176.9(2) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C17 C18 C19 C20 1.3(4) . . . . ?
C18 C19 C20 C21 -1.6(4) . . . . ?
N3 C16 C21 C20 179.4(2) . . . . ?
C17 C16 C21 C20 2.7(3) . . . . ?
C19 C20 C21 C16 -0.4(4) . . . . ?
C27 C23 C24 C25 2.1(3) . . . . ?
C28 C23 C24 C25 177.6(3) . . . . ?
Rh1 C23 C24 C25 -59.59(17) . . . . ?
C27 C23 C24 C29 -177.6(2) . . . . ?
C28 C23 C24 C29 -2.1(4) . . . . ?
Rh1 C23 C24 C29 120.7(3) . . . . ?
C27 C23 C24 Rh1 61.71(16) . . . . ?
C28 C23 C24 Rh1 -122.8(3) . . . . ?
C23 C24 C25 C26 -1.6(3) . . . . ?
C29 C24 C25 C26 178.1(2) . . . . ?
Rh1 C24 C25 C26 -60.67(16) . . . . ?
C23 C24 C25 C30 -177.6(2) . . . . ?
C29 C24 C25 C30 2.2(4) . . . . ?
Rh1 C24 C25 C30 123.4(3) . . . . ?
C23 C24 C25 Rh1 59.08(17) . . . . ?
C29 C24 C25 Rh1 -121.2(3) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C30 C25 C26 C27 176.5(2) . . . . ?
Rh1 C25 C26 C27 -61.16(16) . . . . ?
C24 C25 C26 C31 -178.3(2) . . . . ?
C30 C25 C26 C31 -2.3(4) . . . . ?
Rh1 C25 C26 C31 120.1(2) . . . . ?
C24 C25 C26 Rh1 61.60(16) . . . . ?
C30 C25 C26 Rh1 -122.4(3) . . . . ?
C25 C26 C27 C23 0.9(3) . . . . ?
C31 C26 C27 C23 179.6(2) . . . . ?
Rh1 C26 C27 C23 -60.68(16) . . . . ?
C25 C26 C27 C32 179.4(2) . . . . ?
C31 C26 C27 C32 -1.9(4) . . . . ?
Rh1 C26 C27 C32 117.8(2) . . . . ?
C25 C26 C27 Rh1 61.54(16) . . . . ?
C31 C26 C27 Rh1 -119.7(2) . . . . ?
C24 C23 C27 C26 -1.8(3) . . . . ?
C28 C23 C27 C26 -177.3(2) . . . . ?
Rh1 C23 C27 C26 60.87(16) . . . . ?
C24 C23 C27 C32 179.7(2) . . . . ?
C28 C23 C27 C32 4.2(4) . . . . ?
Rh1 C23 C27 C32 -117.6(2) . . . . ?
C24 C23 C27 Rh1 -62.69(16) . . . . ?
C28 C23 C27 Rh1 121.8(3) . . . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 1575303'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H37 N6 Rh'
_chemical_formula_sum            'C32 H37 N6 Rh'
_chemical_formula_weight         608.58

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'
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                   11.4770(4)
_cell_length_b                   21.3791(6)
_cell_length_c                   12.3167(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.643(3)
_cell_angle_gamma                90
_cell_volume                     2987.80(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7259
_cell_measurement_theta_min      2.8526
_cell_measurement_theta_max      29.1513

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.602
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            25774
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.958
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6112
_reflns_number_gt                4851
_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX 2014'
_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)+(0.0373P)²+1.1337P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6112
_refine_ls_number_parameters     360
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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 0.99004(2) 0.28400(2) 0.91225(2) 0.04068(10) Uani 1 1 d . U . . .
N1 N 0.8921(2) 0.20283(11) 0.9433(2) 0.0423(6) Uani 1 1 d . U . . .
N2 N 0.8345(2) 0.29631(11) 0.9840(2) 0.0438(6) Uani 1 1 d . U . . .
N3 N 0.7059(2) 0.21259(11) 1.0074(2) 0.0511(7) Uani 1 1 d . U . . .
H3 H 0.645671 0.237038 0.999890 0.061 Uiso 1 1 calc R U . . .
N4 N 1.0925(3) 0.27291(15) 1.0698(3) 0.0614(8) Uani 1 1 d . U . . .
N5 N 1.0526(3) 0.25134(16) 1.1421(3) 0.0617(8) Uani 1 1 d . U . . .
N6 N 1.0169(4) 0.22999(19) 1.2177(3) 0.0878(12) Uani 1 1 d . U . . .
C23 C 1.0131(4) 0.27134(17) 0.7434(3) 0.0627(10) Uani 1 1 d . U . . .
C24 C 1.1239(3) 0.2827(2) 0.8083(4) 0.0718(11) Uani 1 1 d . U . . .
C25 C 1.1197(3) 0.3428(2) 0.8548(3) 0.0704(11) Uani 1 1 d . U . . .
C26 C 1.0073(4) 0.36770(16) 0.8226(3) 0.0598(9) Uani 1 1 d . U . . .
C27 C 0.9402(3) 0.32358(17) 0.7534(3) 0.0535(8) Uani 1 1 d . U . . .
C28 C 0.9789(6) 0.2139(2) 0.6771(4) 0.129(2) Uani 1 1 d . U . . .
H28A H 1.017076 0.178114 0.713760 0.193 Uiso 1 1 calc R U . . .
H28B H 1.002633 0.218168 0.605958 0.193 Uiso 1 1 calc R U . . .
H28C H 0.894983 0.208471 0.668870 0.193 Uiso 1 1 calc R U . . .
C29 C 1.2298(5) 0.2402(3) 0.8179(6) 0.170(3) Uani 1 1 d . U . . .
H29A H 1.276004 0.245098 0.889059 0.255 Uiso 1 1 calc R U . . .
H29B H 1.276673 0.250810 0.762260 0.255 Uiso 1 1 calc R U . . .
H29C H 1.203988 0.197544 0.808368 0.255 Uiso 1 1 calc R U . . .
C30 C 1.2195(5) 0.3734(3) 0.9292(4) 0.152(3) Uani 1 1 d . U . . .
H30A H 1.188369 0.398225 0.983036 0.227 Uiso 1 1 calc R U . . .
H30B H 1.263098 0.399641 0.886474 0.227 Uiso 1 1 calc R U . . .
H30C H 1.270646 0.341767 0.965379 0.227 Uiso 1 1 calc R U . . .
C31 C 0.9643(5) 0.4310(2) 0.8527(4) 0.120(2) Uani 1 1 d . U . . .
H31A H 0.886044 0.427175 0.870608 0.180 Uiso 1 1 calc R U . . .
H31B H 0.963587 0.459031 0.791802 0.180 Uiso 1 1 calc R U . . .
H31C H 1.015942 0.447046 0.915070 0.180 Uiso 1 1 calc R U . . .
C32 C 0.8164(4) 0.3340(3) 0.6971(4) 0.1039(18) Uani 1 1 d . U . . .
H32A H 0.780181 0.294418 0.676495 0.156 Uiso 1 1 calc R U . . .
H32B H 0.817694 0.359080 0.632673 0.156 Uiso 1 1 calc R U . . .
H32C H 0.772074 0.355173 0.746234 0.156 Uiso 1 1 calc R U . . .
C1 C 0.8070(3) 0.23638(14) 0.9777(3) 0.0405(7) Uani 1 1 d . U . . .
C2 C 0.8750(3) 0.14465(14) 0.8898(3) 0.0468(8) Uani 1 1 d . U . . .
C3 C 0.9652(3) 0.10014(16) 0.9090(3) 0.0610(10) Uani 1 1 d . U . . .
C4 C 0.9480(4) 0.04420(19) 0.8512(4) 0.0873(14) Uani 1 1 d . U . . .
H4 H 1.006714 0.013898 0.862193 0.105 Uiso 1 1 calc R U . . .
C5 C 0.8486(5) 0.0321(2) 0.7791(4) 0.0996(16) Uani 1 1 d . U . . .
H5 H 0.839968 -0.006120 0.742632 0.120 Uiso 1 1 calc R U . . .
C6 C 0.7617(4) 0.0758(2) 0.7606(4) 0.0867(13) Uani 1 1 d . U . . .
H6 H 0.693695 0.067619 0.711346 0.104 Uiso 1 1 calc R U . . .
C7 C 0.7747(3) 0.13227(17) 0.8148(3) 0.0595(9) Uani 1 1 d . U . . .
H7 H 0.715870 0.162377 0.801070 0.071 Uiso 1 1 calc R U . . .
C8 C 1.0745(4) 0.11260(19) 0.9886(4) 0.0801(12) Uani 1 1 d . U . . .
H8A H 1.111245 0.150208 0.967893 0.120 Uiso 1 1 calc R U . . .
H8B H 1.128067 0.078150 0.988027 0.120 Uiso 1 1 calc R U . . .
H8C H 1.054378 0.117437 1.061024 0.120 Uiso 1 1 calc R U . . .
C9 C 0.7586(3) 0.34434(14) 1.0061(3) 0.0444(7) Uani 1 1 d . U . . .
C10 C 0.7983(4) 0.38954(16) 1.0857(3) 0.0655(10) Uani 1 1 d . U . . .
C11 C 0.7209(5) 0.4360(2) 1.1058(4) 0.1075(18) Uani 1 1 d . U . . .
H11 H 0.745814 0.466091 1.158741 0.129 Uiso 1 1 calc R U . . .
C12 C 0.6102(6) 0.4390(2) 1.0510(5) 0.117(2) Uani 1 1 d . U . . .
H12 H 0.559184 0.469795 1.069074 0.140 Uiso 1 1 calc R U . . .
C13 C 0.5724(4) 0.3975(2) 0.9696(4) 0.0869(13) Uani 1 1 d . U . . .
H13 H 0.496967 0.401049 0.930083 0.104 Uiso 1 1 calc R U . . .
C14 C 0.6465(3) 0.35012(16) 0.9460(3) 0.0607(9) Uani 1 1 d . U . . .
H14 H 0.621391 0.322028 0.889649 0.073 Uiso 1 1 calc R U . . .
C15 C 0.9189(4) 0.3870(2) 1.1487(4) 0.0940(15) Uani 1 1 d . U . . .
H15A H 0.927771 0.349387 1.191851 0.141 Uiso 1 1 calc R U . . .
H15B H 0.931503 0.422651 1.196388 0.141 Uiso 1 1 calc R U . . .
H15C H 0.975635 0.387209 1.098824 0.141 Uiso 1 1 calc R U . . .
C16 C 0.6895(3) 0.15211(14) 1.0491(3) 0.0471(8) Uani 1 1 d . U . . .
C17 C 0.5778(3) 0.12507(15) 1.0256(3) 0.0539(9) Uani 1 1 d . U . . .
C18 C 0.5628(4) 0.06694(18) 1.0709(3) 0.0724(11) Uani 1 1 d . U . . .
H18 H 0.488800 0.048239 1.058642 0.087 Uiso 1 1 calc R U . . .
C19 C 0.6529(5) 0.03657(19) 1.1325(4) 0.0831(13) Uani 1 1 d . U . . .
H19 H 0.640461 -0.003055 1.159766 0.100 Uiso 1 1 calc R U . . .
C20 C 0.7625(4) 0.06347(19) 1.1554(3) 0.0771(12) Uani 1 1 d . U . . .
H20 H 0.823882 0.042318 1.198021 0.093 Uiso 1 1 calc R U . . .
C21 C 0.7806(3) 0.12230(16) 1.1146(3) 0.0595(9) Uani 1 1 d . U . . .
H21 H 0.853739 0.141605 1.131191 0.071 Uiso 1 1 calc R U . . .
C22 C 0.4797(3) 0.1571(2) 0.9546(3) 0.0755(11) Uani 1 1 d . U . . .
H22A H 0.456236 0.193383 0.991885 0.113 Uiso 1 1 calc R U . . .
H22B H 0.414080 0.129067 0.938772 0.113 Uiso 1 1 calc R U . . .
H22C H 0.505494 0.169668 0.887219 0.113 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 N2 2.124(3) . ?
Rh1 N4 2.126(3) . ?
Rh1 C26 2.128(3) . ?
Rh1 C27 2.129(3) . ?
Rh1 N1 2.133(2) . ?
Rh1 C24 2.142(4) . ?
Rh1 C25 2.147(3) . ?
Rh1 C23 2.152(4) . ?
Rh1 C1 2.571(3) . ?
N1 C1 1.331(4) . ?
N1 C2 1.407(4) . ?
N2 C1 1.319(4) . ?
N2 C9 1.400(4) . ?
N3 C1 1.366(4) . ?
N3 C16 1.414(4) . ?
N3 H3 0.8600 . ?
N4 N5 1.157(4) . ?
N5 N6 1.165(4) . ?
C23 C27 1.412(5) . ?
C23 C24 1.418(6) . ?
C23 C28 1.495(5) . ?
C24 C25 1.409(6) . ?
C24 C29 1.508(5) . ?
C25 C26 1.397(5) . ?
C25 C30 1.504(6) . ?
C26 C27 1.418(5) . ?
C26 C31 1.505(6) . ?
C27 C32 1.501(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C2 C7 1.389(5) . ?
C2 C3 1.400(5) . ?
C3 C4 1.391(5) . ?
C3 C8 1.495(5) . ?
C4 C5 1.361(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C14 1.390(5) . ?
C9 C10 1.403(5) . ?
C10 C11 1.380(6) . ?
C10 C15 1.483(6) . ?
C11 C12 1.347(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.360(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.378(5) . ?
C16 C17 1.396(5) . ?
C17 C18 1.383(5) . ?
C17 C22 1.485(5) . ?
C18 C19 1.354(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
N2 Rh1 N4 91.06(12) . . ?
N2 Rh1 C26 105.15(12) . . ?
N4 Rh1 C26 119.06(14) . . ?
N2 Rh1 C27 101.91(12) . . ?
N4 Rh1 C27 156.68(13) . . ?
C26 Rh1 C27 38.92(14) . . ?
N2 Rh1 N1 61.81(9) . . ?
N4 Rh1 N1 88.83(11) . . ?
C26 Rh1 N1 150.46(13) . . ?
C27 Rh1 N1 114.34(12) . . ?
N2 Rh1 C24 166.68(12) . . ?
N4 Rh1 C24 101.29(15) . . ?
C26 Rh1 C24 64.50(15) . . ?
C27 Rh1 C24 64.78(14) . . ?
N1 Rh1 C24 122.78(15) . . ?
N2 Rh1 C25 137.06(15) . . ?
N4 Rh1 C25 92.88(13) . . ?
C26 Rh1 C25 38.15(15) . . ?
C27 Rh1 C25 64.43(14) . . ?
N1 Rh1 C25 160.93(15) . . ?
C24 Rh1 C25 38.35(16) . . ?
N2 Rh1 C23 130.58(14) . . ?
N4 Rh1 C23 137.42(15) . . ?
C26 Rh1 C23 64.52(14) . . ?
C27 Rh1 C23 38.50(14) . . ?
N1 Rh1 C23 102.45(12) . . ?
C24 Rh1 C23 38.55(16) . . ?
C25 Rh1 C23 64.11(15) . . ?
N2 Rh1 C1 30.80(9) . . ?
N4 Rh1 C1 92.05(11) . . ?
C26 Rh1 C1 129.80(13) . . ?
C27 Rh1 C1 109.04(11) . . ?
N1 Rh1 C1 31.14(9) . . ?
C24 Rh1 C1 151.10(15) . . ?
C25 Rh1 C1 167.06(15) . . ?
C23 Rh1 C1 118.55(13) . . ?
C1 N1 C2 124.6(3) . . ?
C1 N1 Rh1 92.88(18) . . ?
C2 N1 Rh1 132.4(2) . . ?
C1 N2 C9 125.0(3) . . ?
C1 N2 Rh1 93.65(18) . . ?
C9 N2 Rh1 139.3(2) . . ?
C1 N3 C16 127.0(3) . . ?
C1 N3 H3 116.5 . . ?
C16 N3 H3 116.5 . . ?
N5 N4 Rh1 121.2(2) . . ?
N4 N5 N6 177.1(4) . . ?
C27 C23 C24 107.9(3) . . ?
C27 C23 C28 126.0(5) . . ?
C24 C23 C28 126.1(5) . . ?
C27 C23 Rh1 69.9(2) . . ?
C24 C23 Rh1 70.4(2) . . ?
C28 C23 Rh1 124.8(3) . . ?
C25 C24 C23 107.6(3) . . ?
C25 C24 C29 126.5(5) . . ?
C23 C24 C29 125.7(5) . . ?
C25 C24 Rh1 71.0(2) . . ?
C23 C24 Rh1 71.1(2) . . ?
C29 C24 Rh1 127.1(3) . . ?
C26 C25 C24 108.6(3) . . ?
C26 C25 C30 126.4(5) . . ?
C24 C25 C30 125.0(5) . . ?
C26 C25 Rh1 70.2(2) . . ?
C24 C25 Rh1 70.7(2) . . ?
C30 C25 Rh1 123.8(3) . . ?
C25 C26 C27 108.1(3) . . ?
C25 C26 C31 126.6(4) . . ?
C27 C26 C31 125.3(4) . . ?
C25 C26 Rh1 71.7(2) . . ?
C27 C26 Rh1 70.60(19) . . ?
C31 C26 Rh1 124.6(3) . . ?
C23 C27 C26 107.7(3) . . ?
C23 C27 C32 127.5(4) . . ?
C26 C27 C32 124.7(4) . . ?
C23 C27 Rh1 71.6(2) . . ?
C26 C27 Rh1 70.48(19) . . ?
C32 C27 Rh1 126.0(3) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C1 N1 111.2(3) . . ?
N2 C1 N3 123.4(3) . . ?
N1 C1 N3 125.3(3) . . ?
N2 C1 Rh1 55.55(15) . . ?
N1 C1 Rh1 55.98(15) . . ?
N3 C1 Rh1 176.7(2) . . ?
C7 C2 C3 120.0(3) . . ?
C7 C2 N1 121.5(3) . . ?
C3 C2 N1 118.3(3) . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 C8 122.0(4) . . ?
C2 C3 C8 121.0(3) . . ?
C5 C4 C3 122.6(4) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 N2 121.0(3) . . ?
C14 C9 C10 119.3(3) . . ?
N2 C9 C10 119.7(3) . . ?
C11 C10 C9 118.1(4) . . ?
C11 C10 C15 120.5(4) . . ?
C9 C10 C15 121.4(3) . . ?
C12 C11 C10 121.9(5) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C9 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 121.5(3) . . ?
C21 C16 N3 120.3(3) . . ?
C17 C16 N3 118.1(3) . . ?
C18 C17 C16 117.1(4) . . ?
C18 C17 C22 121.5(4) . . ?
C16 C17 C22 121.4(3) . . ?
C19 C18 C17 121.7(4) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 119.3(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C16 C21 C20 119.5(4) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
C27 C23 C24 C25 -1.9(4) . . . . ?
C28 C23 C24 C25 178.7(4) . . . . ?
Rh1 C23 C24 C25 -62.0(3) . . . . ?
C27 C23 C24 C29 -177.4(4) . . . . ?
C28 C23 C24 C29 3.2(6) . . . . ?
Rh1 C23 C24 C29 122.6(4) . . . . ?
C27 C23 C24 Rh1 60.0(2) . . . . ?
C28 C23 C24 Rh1 -119.4(4) . . . . ?
C23 C24 C25 C26 1.8(4) . . . . ?
C29 C24 C25 C26 177.3(4) . . . . ?
Rh1 C24 C25 C26 -60.2(3) . . . . ?
C23 C24 C25 C30 -179.7(4) . . . . ?
C29 C24 C25 C30 -4.3(6) . . . . ?
Rh1 C24 C25 C30 118.3(4) . . . . ?
C23 C24 C25 Rh1 62.0(2) . . . . ?
C29 C24 C25 Rh1 -122.6(4) . . . . ?
C24 C25 C26 C27 -1.0(4) . . . . ?
C30 C25 C26 C27 -179.5(4) . . . . ?
Rh1 C25 C26 C27 -61.5(2) . . . . ?
C24 C25 C26 C31 -179.6(4) . . . . ?
C30 C25 C26 C31 2.0(6) . . . . ?
Rh1 C25 C26 C31 120.0(4) . . . . ?
C24 C25 C26 Rh1 60.5(3) . . . . ?
C30 C25 C26 Rh1 -117.9(4) . . . . ?
C24 C23 C27 C26 1.3(4) . . . . ?
C28 C23 C27 C26 -179.3(3) . . . . ?
Rh1 C23 C27 C26 61.6(2) . . . . ?
C24 C23 C27 C32 177.9(3) . . . . ?
C28 C23 C27 C32 -2.7(6) . . . . ?
Rh1 C23 C27 C32 -121.8(4) . . . . ?
C24 C23 C27 Rh1 -60.3(2) . . . . ?
C28 C23 C27 Rh1 119.1(4) . . . . ?
C25 C26 C27 C23 -0.2(4) . . . . ?
C31 C26 C27 C23 178.4(3) . . . . ?
Rh1 C26 C27 C23 -62.4(2) . . . . ?
C25 C26 C27 C32 -176.9(3) . . . . ?
C31 C26 C27 C32 1.6(6) . . . . ?
Rh1 C26 C27 C32 120.9(3) . . . . ?
C25 C26 C27 Rh1 62.2(2) . . . . ?
C31 C26 C27 Rh1 -119.3(4) . . . . ?
C9 N2 C1 N1 172.9(3) . . . . ?
Rh1 N2 C1 N1 6.2(3) . . . . ?
C9 N2 C1 N3 -9.6(5) . . . . ?
Rh1 N2 C1 N3 -176.2(3) . . . . ?
C9 N2 C1 Rh1 166.6(4) . . . . ?
C2 N1 C1 N2 -155.0(3) . . . . ?
Rh1 N1 C1 N2 -6.2(3) . . . . ?
C2 N1 C1 N3 27.5(5) . . . . ?
Rh1 N1 C1 N3 176.3(3) . . . . ?
C2 N1 C1 Rh1 -148.8(3) . . . . ?
C16 N3 C1 N2 -150.3(3) . . . . ?
C16 N3 C1 N1 26.9(5) . . . . ?
C1 N1 C2 C7 37.4(5) . . . . ?
Rh1 N1 C2 C7 -98.1(4) . . . . ?
C1 N1 C2 C3 -146.3(3) . . . . ?
Rh1 N1 C2 C3 78.2(4) . . . . ?
C7 C2 C3 C4 -0.8(5) . . . . ?
N1 C2 C3 C4 -177.2(3) . . . . ?
C7 C2 C3 C8 179.5(3) . . . . ?
N1 C2 C3 C8 3.1(5) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C8 C3 C4 C5 179.5(5) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C4 C5 C6 C7 0.0(8) . . . . ?
C5 C6 C7 C2 -1.1(7) . . . . ?
C3 C2 C7 C6 1.5(5) . . . . ?
N1 C2 C7 C6 177.8(3) . . . . ?
C1 N2 C9 C14 -51.8(5) . . . . ?
Rh1 N2 C9 C14 107.4(4) . . . . ?
C1 N2 C9 C10 132.0(4) . . . . ?
Rh1 N2 C9 C10 -68.8(5) . . . . ?
C14 C9 C10 C11 4.1(6) . . . . ?
N2 C9 C10 C11 -179.6(4) . . . . ?
C14 C9 C10 C15 -177.4(4) . . . . ?
N2 C9 C10 C15 -1.1(5) . . . . ?
C9 C10 C11 C12 -0.5(8) . . . . ?
C15 C10 C11 C12 -179.0(5) . . . . ?
C10 C11 C12 C13 -3.0(10) . . . . ?
C11 C12 C13 C14 2.8(9) . . . . ?
C12 C13 C14 C9 0.9(7) . . . . ?
N2 C9 C14 C13 179.4(3) . . . . ?
C10 C9 C14 C13 -4.4(5) . . . . ?
C1 N3 C16 C21 33.3(5) . . . . ?
C1 N3 C16 C17 -149.3(3) . . . . ?
C21 C16 C17 C18 -0.1(5) . . . . ?
N3 C16 C17 C18 -177.5(3) . . . . ?
C21 C16 C17 C22 -179.7(3) . . . . ?
N3 C16 C17 C22 2.9(5) . . . . ?
C16 C17 C18 C19 -1.9(6) . . . . ?
C22 C17 C18 C19 177.7(4) . . . . ?
C17 C18 C19 C20 2.1(7) . . . . ?
C18 C19 C20 C21 -0.2(7) . . . . ?
C17 C16 C21 C20 2.0(5) . . . . ?
N3 C16 C21 C20 179.3(3) . . . . ?
C19 C20 C21 C16 -1.9(6) . . . . ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_21
_database_code_depnum_ccdc_archive 'CCDC 1575307'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_ALERT_2_B           
;
PROBLEM: Non-Solvent Resd 1  C   Ueq(max)/Ueq(min) Range         6.9 Ratio  
RESPONSE: The carbon atom is disordered as it is an end group of side chain. 
Moreover we do not find an extra electron density in the difference Fourier map. 
;
_vrf_PLAT242_ALERT_2_B           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         O1 Check   
RESPONSE: This problem is interrelated to above mentioned problem and hence can be safely ignored.
;
# end Validation Reply Form   
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H43 N6 O7 Rh'
_chemical_formula_sum            'C38 H43 N6 O7 Rh'
_chemical_formula_weight         798.69

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/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2161(4)
_cell_length_b                   25.0946(9)
_cell_length_c                   16.4992(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.663(4)
_cell_angle_gamma                90
_cell_volume                     3723.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4538
_cell_measurement_theta_min      2.8423
_cell_measurement_theta_max      29.1808

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.516
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            26698
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.848
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7611
_reflns_number_gt                5032
_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX 2014'
_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)+(0.0412P)²+1.8270P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7611
_refine_ls_number_parameters     479
_refine_ls_number_restraints     484
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.1362
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.061
_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 0.96497(4) 0.09528(2) 0.32305(2) 0.03249(13) Uani 1 1 d . U . . .
N1 N 0.8198(4) 0.11289(17) 0.2068(2) 0.0387(10) Uani 1 1 d . U . . .
N2 N 0.7517(4) 0.12645(17) 0.3232(2) 0.0363(10) Uani 1 1 d . U . . .
N3 N 0.5726(4) 0.14636(19) 0.2010(3) 0.0484(12) Uani 1 1 d . U . . .
H3 H 0.524977 0.166247 0.228774 0.058 Uiso 1 1 calc R U . . .
N4 N 0.7338(5) 0.00546(18) 0.2855(3) 0.0481(12) Uani 1 1 d . U . . .
N5 N 0.8778(5) 0.01764(16) 0.3080(3) 0.0396(10) Uani 1 1 d . U . . .
N6 N 0.9661(5) -0.02379(17) 0.3077(3) 0.0479(12) Uani 1 1 d . U . . .
O1 O 0.9748(7) 0.0527(2) 0.1187(3) 0.1030(18) Uani 1 1 d . U . . .
O2 O 0.5928(5) 0.21952(15) 0.3303(3) 0.0614(11) Uani 1 1 d . U . . .
O3 O 0.3983(4) 0.21926(17) 0.1205(2) 0.0608(11) Uani 1 1 d . U . . .
O4 O 0.5605(6) -0.1168(2) 0.2835(4) 0.114(2) Uani 1 1 d . U . . .
O5 O 0.4874(5) -0.0492(2) 0.1965(3) 0.0881(16) Uani 1 1 d . U . . .
O6 O 0.8584(6) -0.15636(18) 0.2456(3) 0.0967(18) Uani 1 1 d . U . . .
O7 O 1.0789(5) -0.12255(17) 0.3071(3) 0.0794(14) Uani 1 1 d . U . . .
C1 C 0.7100(5) 0.1300(2) 0.2417(3) 0.0371(12) Uani 1 1 d . U . . .
C2 C 0.8439(6) 0.1312(2) 0.1302(3) 0.0469(13) Uani 1 1 d . U . . .
C3 C 0.9208(7) 0.1000(3) 0.0866(4) 0.0603(16) Uani 1 1 d . U . . .
C4 C 0.9541(8) 0.1156(3) 0.0118(4) 0.080(2) Uani 1 1 d . U . . .
H4 H 1.005634 0.093551 -0.017409 0.096 Uiso 1 1 calc R U . . .
C5 C 0.9067(8) 0.1653(4) -0.0161(4) 0.084(2) Uani 1 1 d . U . . .
H5 H 0.926927 0.176957 -0.065931 0.101 Uiso 1 1 calc R U . . .
C6 C 0.8297(8) 0.1993(3) 0.0262(5) 0.081(2) Uani 1 1 d . U . . .
H6 H 0.797977 0.232490 0.004261 0.098 Uiso 1 1 calc R U . . .
C7 C 0.8014(6) 0.1835(2) 0.1000(4) 0.0586(16) Uani 1 1 d . U . . .
H7 H 0.754807 0.206438 0.130497 0.070 Uiso 1 1 calc R U . . .
C8 C 0.9078(18) 0.0079(4) 0.0995(8) 0.256(9) Uani 1 1 d . U . . .
H8A H 0.908208 -0.000752 0.042836 0.384 Uiso 1 1 calc R U . . .
H8B H 0.807023 0.010663 0.105848 0.384 Uiso 1 1 calc R U . . .
H8C H 0.958269 -0.019556 0.135370 0.384 Uiso 1 1 calc R U . . .
C9 C 0.6632(5) 0.1340(2) 0.3823(3) 0.0376(12) Uani 1 1 d . U . . .
C10 C 0.5861(6) 0.1813(2) 0.3889(3) 0.0439(13) Uani 1 1 d . U . . .
C11 C 0.5112(7) 0.1870(3) 0.4517(4) 0.0639(17) Uani 1 1 d . U . . .
H11 H 0.458647 0.218178 0.455533 0.077 Uiso 1 1 calc R U . . .
C12 C 0.5131(7) 0.1468(3) 0.5094(4) 0.0681(18) Uani 1 1 d . U . . .
H12 H 0.462712 0.151226 0.552052 0.082 Uiso 1 1 calc R U . . .
C13 C 0.5888(7) 0.1009(3) 0.5037(4) 0.0642(17) Uani 1 1 d . U . . .
H13 H 0.589858 0.073727 0.542122 0.077 Uiso 1 1 calc R U . . .
C14 C 0.6635(6) 0.0949(2) 0.4411(3) 0.0512(14) Uani 1 1 d . U . . .
H14 H 0.715845 0.063542 0.438069 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5161(7) 0.2687(2) 0.3328(4) 0.076(2) Uani 1 1 d . U . . .
H15A H 0.529860 0.291050 0.287961 0.115 Uiso 1 1 calc R U . . .
H15B H 0.554758 0.286229 0.384765 0.115 Uiso 1 1 calc R U . . .
H15C H 0.411936 0.261753 0.327484 0.115 Uiso 1 1 calc R U . . .
C16 C 0.4993(6) 0.1347(2) 0.1192(3) 0.0431(13) Uani 1 1 d . U . . .
C17 C 0.4053(6) 0.1738(2) 0.0765(4) 0.0471(14) Uani 1 1 d . U . . .
C18 C 0.3284(7) 0.1639(3) -0.0036(4) 0.0627(17) Uani 1 1 d . U . . .
H18 H 0.264499 0.189655 -0.032249 0.075 Uiso 1 1 calc R U . . .
C19 C 0.3456(7) 0.1167(3) -0.0412(4) 0.076(2) Uani 1 1 d . U . . .
H19 H 0.294593 0.110712 -0.095618 0.091 Uiso 1 1 calc R U . . .
C20 C 0.4372(7) 0.0782(3) 0.0004(4) 0.077(2) Uani 1 1 d . U . . .
H20 H 0.448705 0.046143 -0.025663 0.093 Uiso 1 1 calc R U . . .
C21 C 0.5131(6) 0.0872(3) 0.0817(4) 0.0629(17) Uani 1 1 d . U . . .
H21 H 0.573520 0.060621 0.110693 0.075 Uiso 1 1 calc R U . . .
C22 C 0.2750(7) 0.2542(3) 0.0935(4) 0.074(2) Uani 1 1 d . U . . .
H22A H 0.277560 0.268130 0.039643 0.111 Uiso 1 1 calc R U . . .
H22B H 0.280522 0.283052 0.132256 0.111 Uiso 1 1 calc R U . . .
H22C H 0.184027 0.234905 0.090446 0.111 Uiso 1 1 calc R U . . .
C23 C 1.2033(6) 0.0841(2) 0.3410(4) 0.0506(14) Uani 1 1 d . U . . .
C24 C 1.1612(6) 0.0787(2) 0.4202(4) 0.0485(14) Uani 1 1 d . U . . .
C25 C 1.0942(6) 0.1276(2) 0.4358(3) 0.0436(13) Uani 1 1 d . U . . .
C26 C 1.0964(5) 0.1629(2) 0.3680(3) 0.0422(13) Uani 1 1 d . U . . .
C27 C 1.1653(6) 0.1364(2) 0.3107(3) 0.0473(13) Uani 1 1 d . U . . .
C28 C 1.2849(7) 0.0426(3) 0.3028(5) 0.097(3) Uani 1 1 d . U . . .
H28A H 1.249146 0.007839 0.313023 0.145 Uiso 1 1 calc R U . . .
H28B H 1.389403 0.044882 0.326911 0.145 Uiso 1 1 calc R U . . .
H28C H 1.268230 0.048500 0.243981 0.145 Uiso 1 1 calc R U . . .
C29 C 1.1887(7) 0.0312(2) 0.4765(4) 0.085(2) Uani 1 1 d . U . . .
H29A H 1.114474 0.029704 0.509128 0.127 Uiso 1 1 calc R U . . .
H29B H 1.285422 0.033979 0.512575 0.127 Uiso 1 1 calc R U . . .
H29C H 1.183835 -0.000674 0.443701 0.127 Uiso 1 1 calc R U . . .
C30 C 1.0356(7) 0.1393(3) 0.5118(3) 0.072(2) Uani 1 1 d . U . . .
H30A H 0.967972 0.168829 0.500918 0.107 Uiso 1 1 calc R U . . .
H30B H 1.116893 0.147990 0.557050 0.107 Uiso 1 1 calc R U . . .
H30C H 0.984548 0.108515 0.525985 0.107 Uiso 1 1 calc R U . . .
C31 C 1.0385(7) 0.2190(2) 0.3606(5) 0.078(2) Uani 1 1 d . U . . .
H31A H 0.984328 0.225246 0.304717 0.117 Uiso 1 1 calc R U . . .
H31B H 1.120391 0.243432 0.373953 0.117 Uiso 1 1 calc R U . . .
H31C H 0.973825 0.224125 0.398258 0.117 Uiso 1 1 calc R U . . .
C32 C 1.1968(7) 0.1593(3) 0.2335(4) 0.084(2) Uani 1 1 d . U . . .
H32A H 1.225222 0.131298 0.200451 0.125 Uiso 1 1 calc R U . . .
H32B H 1.276235 0.184678 0.247482 0.125 Uiso 1 1 calc R U . . .
H32C H 1.109254 0.176694 0.202566 0.125 Uiso 1 1 calc R U . . .
C33 C 0.7296(7) -0.0471(2) 0.2736(3) 0.0490(14) Uani 1 1 d . U . . .
C34 C 0.8743(7) -0.0658(2) 0.2877(3) 0.0474(14) Uani 1 1 d . U . . .
C35 C 0.9335(8) -0.1191(2) 0.2767(4) 0.0594(17) Uani 1 1 d . U . . .
C36 C 1.1494(9) -0.1739(3) 0.3013(6) 0.110(3) Uani 1 1 d . U . . .
H36A H 1.134239 -0.184240 0.244075 0.165 Uiso 1 1 calc R U . . .
H36B H 1.106488 -0.200123 0.331317 0.165 Uiso 1 1 calc R U . . .
H36C H 1.254111 -0.171093 0.324784 0.165 Uiso 1 1 calc R U . . .
C37 C 0.5843(8) -0.0760(3) 0.2532(5) 0.0688(19) Uani 1 1 d . U . . .
C38 C 0.3412(8) -0.0725(3) 0.1705(6) 0.134(4) Uani 1 1 d . U . . .
H38A H 0.343869 -0.100137 0.130653 0.201 Uiso 1 1 calc R U . . .
H38B H 0.271583 -0.045527 0.145825 0.201 Uiso 1 1 calc R U . . .
H38C H 0.311038 -0.087340 0.217896 0.201 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 N5 2.101(4) . ?
Rh1 N2 2.116(4) . ?
Rh1 C26 2.123(5) . ?
Rh1 N1 2.131(4) . ?
Rh1 C25 2.137(5) . ?
Rh1 C27 2.164(5) . ?
Rh1 C23 2.169(5) . ?
Rh1 C24 2.178(5) . ?
Rh1 C1 2.588(5) . ?
N1 C1 1.339(6) . ?
N1 C2 1.407(6) . ?
N2 C1 1.318(6) . ?
N2 C9 1.415(6) . ?
N3 C1 1.361(6) . ?
N3 C16 1.402(6) . ?
N3 H3 0.8600 . ?
N4 N5 1.333(5) . ?
N4 C33 1.333(6) . ?
N5 N6 1.321(5) . ?
N6 C34 1.347(6) . ?
O1 C8 1.287(10) . ?
O1 C3 1.350(7) . ?
O2 C10 1.372(6) . ?
O2 C15 1.427(6) . ?
O3 C17 1.361(6) . ?
O3 C22 1.427(6) . ?
O4 C37 1.181(8) . ?
O5 C37 1.326(8) . ?
O5 C38 1.445(7) . ?
O6 C35 1.209(7) . ?
O7 C35 1.327(7) . ?
O7 C36 1.455(7) . ?
C2 C3 1.363(8) . ?
C2 C7 1.427(8) . ?
C3 C4 1.391(9) . ?
C4 C5 1.367(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.359(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C14 1.379(7) . ?
C9 C10 1.400(7) . ?
C10 C11 1.373(8) . ?
C11 C12 1.384(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.362(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.361(8) . ?
C16 C17 1.394(7) . ?
C17 C18 1.379(8) . ?
C18 C19 1.362(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.365(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C27 1.421(8) . ?
C23 C24 1.448(8) . ?
C23 C28 1.502(8) . ?
C24 C25 1.422(7) . ?
C24 C29 1.500(7) . ?
C25 C26 1.430(7) . ?
C25 C30 1.498(8) . ?
C26 C27 1.417(8) . ?
C26 C31 1.499(7) . ?
C27 C32 1.482(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.385(8) . ?
C33 C37 1.495(8) . ?
C34 C35 1.470(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
N5 Rh1 N2 90.67(16) . . ?
N5 Rh1 C26 163.13(18) . . ?
N2 Rh1 C26 99.37(19) . . ?
N5 Rh1 N1 86.42(16) . . ?
N2 Rh1 N1 61.59(16) . . ?
C26 Rh1 N1 110.26(18) . . ?
N5 Rh1 C25 125.50(19) . . ?
N2 Rh1 C25 101.48(19) . . ?
C26 Rh1 C25 39.2(2) . . ?
N1 Rh1 C25 145.6(2) . . ?
N5 Rh1 C27 138.0(2) . . ?
N2 Rh1 C27 129.5(2) . . ?
C26 Rh1 C27 38.6(2) . . ?
N1 Rh1 C27 101.34(18) . . ?
C25 Rh1 C27 65.0(2) . . ?
N5 Rh1 C23 104.21(19) . . ?
N2 Rh1 C23 163.88(18) . . ?
C26 Rh1 C23 64.7(2) . . ?
N1 Rh1 C23 124.5(2) . . ?
C25 Rh1 C23 64.9(2) . . ?
C27 Rh1 C23 38.3(2) . . ?
N5 Rh1 C24 98.31(18) . . ?
N2 Rh1 C24 133.7(2) . . ?
C26 Rh1 C24 64.98(19) . . ?
N1 Rh1 C24 163.4(2) . . ?
C25 Rh1 C24 38.5(2) . . ?
C27 Rh1 C24 64.7(2) . . ?
C23 Rh1 C24 38.9(2) . . ?
N5 Rh1 C1 88.33(16) . . ?
N2 Rh1 C1 30.49(15) . . ?
C26 Rh1 C1 107.19(18) . . ?
N1 Rh1 C1 31.10(15) . . ?
C25 Rh1 C1 126.4(2) . . ?
C27 Rh1 C1 119.15(19) . . ?
C23 Rh1 C1 153.0(2) . . ?
C24 Rh1 C1 163.5(2) . . ?
C1 N1 C2 124.4(4) . . ?
C1 N1 Rh1 93.7(3) . . ?
C2 N1 Rh1 133.2(3) . . ?
C1 N2 C9 127.7(4) . . ?
C1 N2 Rh1 95.0(3) . . ?
C9 N2 Rh1 136.6(3) . . ?
C1 N3 C16 127.7(5) . . ?
C1 N3 H3 116.1 . . ?
C16 N3 H3 116.1 . . ?
N5 N4 C33 105.3(4) . . ?
N6 N5 N4 113.3(4) . . ?
N6 N5 Rh1 120.7(3) . . ?
N4 N5 Rh1 125.2(3) . . ?
N5 N6 C34 105.2(4) . . ?
C8 O1 C3 123.7(8) . . ?
C10 O2 C15 119.0(5) . . ?
C17 O3 C22 118.4(5) . . ?
C37 O5 C38 116.3(6) . . ?
C35 O7 C36 117.5(5) . . ?
N2 C1 N1 109.8(4) . . ?
N2 C1 N3 123.7(5) . . ?
N1 C1 N3 126.4(5) . . ?
N2 C1 Rh1 54.5(2) . . ?
N1 C1 Rh1 55.3(2) . . ?
N3 C1 Rh1 177.0(4) . . ?
C3 C2 N1 119.3(6) . . ?
C3 C2 C7 118.6(6) . . ?
N1 C2 C7 121.9(6) . . ?
O1 C3 C2 119.2(6) . . ?
O1 C3 C4 117.5(7) . . ?
C2 C3 C4 123.2(7) . . ?
C5 C4 C3 116.0(8) . . ?
C5 C4 H4 122.0 . . ?
C3 C4 H4 122.0 . . ?
C4 C5 C6 123.4(7) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C7 C6 C5 119.3(7) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C2 119.3(7) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 118.2(5) . . ?
C14 C9 N2 118.5(5) . . ?
C10 C9 N2 123.1(5) . . ?
O2 C10 C11 124.6(5) . . ?
O2 C10 C9 115.8(5) . . ?
C11 C10 C9 119.6(6) . . ?
C10 C11 C12 120.8(6) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.8(6) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 119.7(6) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 121.9(6) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.9(5) . . ?
C21 C16 N3 123.2(5) . . ?
C17 C16 N3 116.9(5) . . ?
O3 C17 C18 126.0(5) . . ?
O3 C17 C16 114.7(5) . . ?
C18 C17 C16 119.2(6) . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.5(6) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 119.8(6) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.1(6) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C23 C24 108.0(5) . . ?
C27 C23 C28 126.8(6) . . ?
C24 C23 C28 124.9(6) . . ?
C27 C23 Rh1 70.6(3) . . ?
C24 C23 Rh1 70.8(3) . . ?
C28 C23 Rh1 128.1(4) . . ?
C25 C24 C23 107.2(5) . . ?
C25 C24 C29 126.6(6) . . ?
C23 C24 C29 126.2(6) . . ?
C25 C24 Rh1 69.2(3) . . ?
C23 C24 Rh1 70.2(3) . . ?
C29 C24 Rh1 127.4(4) . . ?
C24 C25 C26 108.2(5) . . ?
C24 C25 C30 124.8(6) . . ?
C26 C25 C30 127.0(6) . . ?
C24 C25 Rh1 72.3(3) . . ?
C26 C25 Rh1 69.9(3) . . ?
C30 C25 Rh1 124.6(4) . . ?
C27 C26 C25 108.4(5) . . ?
C27 C26 C31 126.2(6) . . ?
C25 C26 C31 125.4(6) . . ?
C27 C26 Rh1 72.3(3) . . ?
C25 C26 Rh1 70.9(3) . . ?
C31 C26 Rh1 123.8(4) . . ?
C26 C27 C23 108.1(5) . . ?
C26 C27 C32 126.3(6) . . ?
C23 C27 C32 125.6(6) . . ?
C26 C27 Rh1 69.1(3) . . ?
C23 C27 Rh1 71.1(3) . . ?
C32 C27 Rh1 126.7(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C34 108.3(5) . . ?
N4 C33 C37 120.6(6) . . ?
C34 C33 C37 131.0(6) . . ?
N6 C34 C33 107.8(5) . . ?
N6 C34 C35 120.8(5) . . ?
C33 C34 C35 131.1(5) . . ?
O6 C35 O7 123.1(6) . . ?
O6 C35 C34 124.2(6) . . ?
O7 C35 C34 112.6(5) . . ?
O7 C36 H36A 109.5 . . ?
O7 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O7 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 O5 125.5(7) . . ?
O4 C37 C33 124.4(7) . . ?
O5 C37 C33 110.1(6) . . ?
O5 C38 H38A 109.5 . . ?
O5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
C33 N4 N5 N6 2.8(6) . . . . ?
C33 N4 N5 Rh1 172.5(4) . . . . ?
N4 N5 N6 C34 -3.1(6) . . . . ?
Rh1 N5 N6 C34 -173.3(3) . . . . ?
C9 N2 C1 N1 -171.4(5) . . . . ?
Rh1 N2 C1 N1 0.0(4) . . . . ?
C9 N2 C1 N3 5.7(9) . . . . ?
Rh1 N2 C1 N3 177.1(5) . . . . ?
C9 N2 C1 Rh1 -171.4(6) . . . . ?
C2 N1 C1 N2 -151.0(5) . . . . ?
Rh1 N1 C1 N2 0.0(4) . . . . ?
C2 N1 C1 N3 32.0(8) . . . . ?
Rh1 N1 C1 N3 -177.0(5) . . . . ?
C2 N1 C1 Rh1 -151.0(6) . . . . ?
C16 N3 C1 N2 -155.7(5) . . . . ?
C16 N3 C1 N1 20.9(9) . . . . ?
C1 N1 C2 C3 -157.3(5) . . . . ?
Rh1 N1 C2 C3 64.3(7) . . . . ?
C1 N1 C2 C7 28.2(8) . . . . ?
Rh1 N1 C2 C7 -110.2(5) . . . . ?
C8 O1 C3 C2 96.6(12) . . . . ?
C8 O1 C3 C4 -86.8(12) . . . . ?
N1 C2 C3 O1 -1.4(8) . . . . ?
C7 C2 C3 O1 173.3(5) . . . . ?
N1 C2 C3 C4 -177.8(5) . . . . ?
C7 C2 C3 C4 -3.1(9) . . . . ?
O1 C3 C4 C5 -175.6(6) . . . . ?
C2 C3 C4 C5 0.8(10) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C4 C5 C6 C7 1.2(11) . . . . ?
C5 C6 C7 C2 -3.5(9) . . . . ?
C3 C2 C7 C6 4.3(8) . . . . ?
N1 C2 C7 C6 178.9(5) . . . . ?
C1 N2 C9 C14 128.1(6) . . . . ?
Rh1 N2 C9 C14 -39.4(7) . . . . ?
C1 N2 C9 C10 -58.0(8) . . . . ?
Rh1 N2 C9 C10 134.6(5) . . . . ?
C15 O2 C10 C11 -0.8(8) . . . . ?
C15 O2 C10 C9 179.6(5) . . . . ?
C14 C9 C10 O2 178.2(5) . . . . ?
N2 C9 C10 O2 4.2(7) . . . . ?
C14 C9 C10 C11 -1.4(8) . . . . ?
N2 C9 C10 C11 -175.4(5) . . . . ?
O2 C10 C11 C12 -178.5(5) . . . . ?
C9 C10 C11 C12 1.1(9) . . . . ?
C10 C11 C12 C13 -0.6(10) . . . . ?
C11 C12 C13 C14 0.4(10) . . . . ?
C12 C13 C14 C9 -0.8(10) . . . . ?
C10 C9 C14 C13 1.2(8) . . . . ?
N2 C9 C14 C13 175.5(5) . . . . ?
C1 N3 C16 C21 34.6(9) . . . . ?
C1 N3 C16 C17 -147.2(5) . . . . ?
C22 O3 C17 C18 18.5(9) . . . . ?
C22 O3 C17 C16 -161.1(5) . . . . ?
C21 C16 C17 O3 178.9(5) . . . . ?
N3 C16 C17 O3 0.8(7) . . . . ?
C21 C16 C17 C18 -0.7(9) . . . . ?
N3 C16 C17 C18 -178.8(5) . . . . ?
O3 C17 C18 C19 179.6(6) . . . . ?
C16 C17 C18 C19 -0.8(9) . . . . ?
C17 C18 C19 C20 1.1(11) . . . . ?
C18 C19 C20 C21 0.2(11) . . . . ?
C17 C16 C21 C20 1.9(9) . . . . ?
N3 C16 C21 C20 180.0(6) . . . . ?
C19 C20 C21 C16 -1.7(11) . . . . ?
C27 C23 C24 C25 1.6(6) . . . . ?
C28 C23 C24 C25 176.7(5) . . . . ?
Rh1 C23 C24 C25 -59.6(3) . . . . ?
C27 C23 C24 C29 -176.3(5) . . . . ?
C28 C23 C24 C29 -1.2(9) . . . . ?
Rh1 C23 C24 C29 122.5(5) . . . . ?
C27 C23 C24 Rh1 61.2(3) . . . . ?
C28 C23 C24 Rh1 -123.7(5) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C29 C24 C25 C26 177.2(5) . . . . ?
Rh1 C24 C25 C26 -61.0(3) . . . . ?
C23 C24 C25 C30 -179.4(5) . . . . ?
C29 C24 C25 C30 -1.5(8) . . . . ?
Rh1 C24 C25 C30 120.3(5) . . . . ?
C23 C24 C25 Rh1 60.2(3) . . . . ?
C29 C24 C25 Rh1 -121.8(5) . . . . ?
C24 C25 C26 C27 -0.4(6) . . . . ?
C30 C25 C26 C27 178.3(5) . . . . ?
Rh1 C25 C26 C27 -62.9(4) . . . . ?
C24 C25 C26 C31 -179.0(5) . . . . ?
C30 C25 C26 C31 -0.4(8) . . . . ?
Rh1 C25 C26 C31 118.4(5) . . . . ?
C24 C25 C26 Rh1 62.6(3) . . . . ?
C30 C25 C26 Rh1 -118.8(5) . . . . ?
C25 C26 C27 C23 1.4(6) . . . . ?
C31 C26 C27 C23 -180.0(5) . . . . ?
Rh1 C26 C27 C23 -60.7(4) . . . . ?
C25 C26 C27 C32 -177.0(5) . . . . ?
C31 C26 C27 C32 1.6(9) . . . . ?
Rh1 C26 C27 C32 120.9(5) . . . . ?
C25 C26 C27 Rh1 62.1(3) . . . . ?
C31 C26 C27 Rh1 -119.3(5) . . . . ?
C24 C23 C27 C26 -1.8(6) . . . . ?
C28 C23 C27 C26 -176.9(5) . . . . ?
Rh1 C23 C27 C26 59.5(4) . . . . ?
C24 C23 C27 C32 176.6(5) . . . . ?
C28 C23 C27 C32 1.6(9) . . . . ?
Rh1 C23 C27 C32 -122.1(5) . . . . ?
C24 C23 C27 Rh1 -61.3(3) . . . . ?
C28 C23 C27 Rh1 123.7(6) . . . . ?
N5 N4 C33 C34 -1.4(6) . . . . ?
N5 N4 C33 C37 175.7(5) . . . . ?
N5 N6 C34 C33 2.0(6) . . . . ?
N5 N6 C34 C35 176.5(5) . . . . ?
N4 C33 C34 N6 -0.4(7) . . . . ?
C37 C33 C34 N6 -177.1(6) . . . . ?
N4 C33 C34 C35 -174.1(6) . . . . ?
C37 C33 C34 C35 9.3(11) . . . . ?
C36 O7 C35 O6 0.7(10) . . . . ?
C36 O7 C35 C34 178.7(6) . . . . ?
N6 C34 C35 O6 -167.0(6) . . . . ?
C33 C34 C35 O6 5.9(11) . . . . ?
N6 C34 C35 O7 15.0(8) . . . . ?
C33 C34 C35 O7 -172.0(6) . . . . ?
C38 O5 C37 O4 0.1(12) . . . . ?
C38 O5 C37 C33 180.0(6) . . . . ?
N4 C33 C37 O4 -136.0(8) . . . . ?
C34 C33 C37 O4 40.3(12) . . . . ?
N4 C33 C37 O5 44.1(8) . . . . ?
C34 C33 C37 O5 -139.6(7) . . . . ?

_refine_diff_density_max         0.460
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1575300'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_ALERT_3_B           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: These reflections were omitted by the instrument during data collection/reduction.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H43 Cl N3 Rh'
_chemical_formula_sum            'C35 H43 Cl N3 Rh'
_chemical_formula_weight         644.08

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'
Cl Cl 0.1484 0.1585 '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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   46.5307(10)
_cell_length_b                   8.6162(3)
_cell_length_c                   15.9481(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.121(2)
_cell_angle_gamma                90
_cell_volume                     6384.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16143
_cell_measurement_theta_min      2.8559
_cell_measurement_theta_max      29.2431

_exptl_crystal_description       Rhombic
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.646
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            45731
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.022
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6521
_reflns_number_gt                5685
_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.
;

_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    Olex2
_computing_publication_material  'WINGX 2014'
_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)+(0.0347P)²+19.3585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6521
_refine_ls_number_parameters     361
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.09862(2) 0.49373(3) 0.42598(2) 0.02900(9) Uani 1 1 d . U . . .
Cl1 Cl 0.10685(2) 0.28225(12) 0.33195(6) 0.0519(3) Uani 1 1 d . U . . .
N1 N 0.13756(6) 0.5934(4) 0.39079(18) 0.0374(7) Uani 1 1 d . U . . .
N2 N 0.09691(6) 0.6525(3) 0.32370(17) 0.0336(6) Uani 1 1 d . U . . .
N3 N 0.13869(6) 0.7841(4) 0.28144(18) 0.0372(7) Uani 1 1 d . U . . .
H3 H 0.128641 0.862207 0.263364 0.045 Uiso 1 1 calc R U . . .
C1 C 0.12510(7) 0.6820(4) 0.3314(2) 0.0323(7) Uani 1 1 d . U . . .
C2 C 0.16308(7) 0.6262(5) 0.4385(2) 0.0346(8) Uani 1 1 d . U . . .
C3 C 0.18081(8) 0.5042(5) 0.4652(2) 0.0422(9) Uani 1 1 d . U . . .
C4 C 0.20509(9) 0.5381(6) 0.5177(3) 0.0527(11) Uani 1 1 d . U . . .
H4 H 0.217016 0.457194 0.536409 0.063 Uiso 1 1 calc R U . . .
C5 C 0.21194(9) 0.6871(6) 0.5427(3) 0.0560(11) Uani 1 1 d . U . . .
C6 C 0.19430(9) 0.8056(6) 0.5142(3) 0.0576(11) Uani 1 1 d . U . . .
H6 H 0.198794 0.907160 0.529729 0.069 Uiso 1 1 calc R U . . .
C7 C 0.17020(8) 0.7774(5) 0.4634(2) 0.0457(9) Uani 1 1 d . U . . .
H7 H 0.158473 0.859537 0.445318 0.055 Uiso 1 1 calc R U . . .
C8 C 0.17539(11) 0.3410(6) 0.4417(4) 0.0783(15) Uani 1 1 d . U . . .
H8A H 0.190304 0.276740 0.467151 0.118 Uiso 1 1 calc R U . . .
H8B H 0.157106 0.309198 0.460963 0.118 Uiso 1 1 calc R U . . .
H8C H 0.175242 0.330722 0.381773 0.118 Uiso 1 1 calc R U . . .
C9 C 0.23826(10) 0.7174(8) 0.6016(3) 0.0802(17) Uani 1 1 d . U . . .
H9A H 0.247864 0.621095 0.614533 0.120 Uiso 1 1 calc R U . . .
H9B H 0.251183 0.786138 0.574832 0.120 Uiso 1 1 calc R U . . .
H9C H 0.232305 0.764199 0.652439 0.120 Uiso 1 1 calc R U . . .
C10 C 0.07652(7) 0.7429(4) 0.2783(2) 0.0316(7) Uani 1 1 d . U . . .
C11 C 0.05384(7) 0.6707(5) 0.2305(2) 0.0370(8) Uani 1 1 d . U . . .
C12 C 0.03371(8) 0.7667(5) 0.1877(2) 0.0450(9) Uani 1 1 d . U . . .
H12 H 0.018555 0.720092 0.156660 0.054 Uiso 1 1 calc R U . . .
C13 C 0.03511(8) 0.9268(6) 0.1889(2) 0.0465(10) Uani 1 1 d . U . . .
C14 C 0.05706(8) 0.9949(5) 0.2377(2) 0.0443(9) Uani 1 1 d . U . . .
H14 H 0.058397 1.102486 0.240385 0.053 Uiso 1 1 calc R U . . .
C15 C 0.07713(8) 0.9044(5) 0.2828(2) 0.0386(8) Uani 1 1 d . U . . .
H15 H 0.091341 0.952592 0.316798 0.046 Uiso 1 1 calc R U . . .
C16 C 0.05098(9) 0.4988(5) 0.2252(3) 0.0509(10) Uani 1 1 d . U . . .
H16A H 0.066470 0.451058 0.258024 0.076 Uiso 1 1 calc R U . . .
H16B H 0.032941 0.467869 0.246471 0.076 Uiso 1 1 calc R U . . .
H16C H 0.051686 0.466641 0.167718 0.076 Uiso 1 1 calc R U . . .
C17 C 0.01302(10) 1.0247(6) 0.1398(3) 0.0684(14) Uani 1 1 d . U . . .
H17A H -0.000500 0.958170 0.109735 0.103 Uiso 1 1 calc R U . . .
H17B H 0.003029 1.089104 0.177771 0.103 Uiso 1 1 calc R U . . .
H17C H 0.022540 1.088989 0.100674 0.103 Uiso 1 1 calc R U . . .
C18 C 0.16732(7) 0.7772(5) 0.2557(2) 0.0356(8) Uani 1 1 d . U . . .
C19 C 0.17929(8) 0.9145(5) 0.2265(2) 0.0448(9) Uani 1 1 d . U . . .
C20 C 0.20698(9) 0.9037(6) 0.1961(3) 0.0538(11) Uani 1 1 d . U . . .
H20 H 0.215296 0.993464 0.175926 0.065 Uiso 1 1 calc R U . . .
C21 C 0.22245(8) 0.7688(6) 0.1945(3) 0.0521(11) Uani 1 1 d . U . . .
C22 C 0.20997(8) 0.6376(6) 0.2250(2) 0.0498(10) Uani 1 1 d . U . . .
H22 H 0.220111 0.544573 0.225373 0.060 Uiso 1 1 calc R U . . .
C23 C 0.18264(8) 0.6404(5) 0.2553(2) 0.0419(9) Uani 1 1 d . U . . .
H23 H 0.174616 0.549732 0.275451 0.050 Uiso 1 1 calc R U . . .
C24 C 0.16327(11) 1.0642(6) 0.2260(4) 0.0766(16) Uani 1 1 d . U . . .
H24A H 0.174964 1.144552 0.203749 0.115 Uiso 1 1 calc R U . . .
H24B H 0.145793 1.054193 0.191533 0.115 Uiso 1 1 calc R U . . .
H24C H 0.158742 1.090344 0.282236 0.115 Uiso 1 1 calc R U . . .
C25 C 0.25183(9) 0.7648(7) 0.1573(3) 0.0757(16) Uani 1 1 d . U . . .
H25A H 0.259494 0.661460 0.161446 0.114 Uiso 1 1 calc R U . . .
H25B H 0.249974 0.795325 0.099412 0.114 Uiso 1 1 calc R U . . .
H25C H 0.264571 0.835048 0.187718 0.114 Uiso 1 1 calc R U . . .
C26 C 0.08369(8) 0.6185(5) 0.5296(2) 0.0404(8) Uani 1 1 d . U . . .
C27 C 0.10272(8) 0.5019(4) 0.5622(2) 0.0379(8) Uani 1 1 d . U . . .
C28 C 0.09180(8) 0.3548(4) 0.5362(2) 0.0395(8) Uani 1 1 d . U . . .
C29 C 0.06476(8) 0.3805(5) 0.4897(2) 0.0425(9) Uani 1 1 d . U . . .
C30 C 0.05971(8) 0.5418(5) 0.4866(2) 0.0423(9) Uani 1 1 d . U . . .
C31 C 0.08676(12) 0.7900(5) 0.5446(3) 0.0711(14) Uani 1 1 d . U . . .
H31A H 0.071106 0.843608 0.515610 0.107 Uiso 1 1 calc R U . . .
H31B H 0.086472 0.810696 0.603738 0.107 Uiso 1 1 calc R U . . .
H31C H 0.104656 0.825225 0.524197 0.107 Uiso 1 1 calc R U . . .
C32 C 0.12945(9) 0.5309(6) 0.6157(2) 0.0570(12) Uani 1 1 d . U . . .
H32A H 0.138599 0.433722 0.629748 0.086 Uiso 1 1 calc R U . . .
H32B H 0.142332 0.594365 0.585487 0.086 Uiso 1 1 calc R U . . .
H32C H 0.124651 0.583153 0.666180 0.086 Uiso 1 1 calc R U . . .
C33 C 0.10473(12) 0.1996(5) 0.5564(3) 0.0663(13) Uani 1 1 d . U . . .
H33A H 0.092864 0.119815 0.530699 0.099 Uiso 1 1 calc R U . . .
H33B H 0.123645 0.194334 0.535322 0.099 Uiso 1 1 calc R U . . .
H33C H 0.106008 0.185081 0.616172 0.099 Uiso 1 1 calc R U . . .
C34 C 0.04556(11) 0.2546(6) 0.4534(3) 0.0718(15) Uani 1 1 d . U . . .
H34A H 0.054314 0.155390 0.464773 0.108 Uiso 1 1 calc R U . . .
H34B H 0.027279 0.259037 0.478473 0.108 Uiso 1 1 calc R U . . .
H34C H 0.042803 0.268895 0.393825 0.108 Uiso 1 1 calc R U . . .
C35 C 0.03387(9) 0.6226(7) 0.4468(3) 0.0713(15) Uani 1 1 d . U . . .
H35A H 0.036019 0.732744 0.453849 0.107 Uiso 1 1 calc R U . . .
H35B H 0.032151 0.598240 0.388004 0.107 Uiso 1 1 calc R U . . .
H35C H 0.016893 0.588644 0.473100 0.107 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 2.109(3) . ?
Rh1 C26 2.120(3) . ?
Rh1 N2 2.127(3) . ?
Rh1 C30 2.138(4) . ?
Rh1 C29 2.154(3) . ?
Rh1 C28 2.164(3) . ?
Rh1 C27 2.172(3) . ?
Rh1 Cl1 2.4039(10) . ?
Rh1 C1 2.575(3) . ?
N1 C1 1.326(4) . ?
N1 C2 1.404(4) . ?
N2 C1 1.335(4) . ?
N2 C10 1.399(4) . ?
N3 C1 1.365(4) . ?
N3 C18 1.416(4) . ?
N3 H3 0.8600 . ?
C2 C3 1.389(5) . ?
C2 C7 1.397(5) . ?
C3 C4 1.400(6) . ?
C3 C8 1.473(6) . ?
C4 C5 1.376(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(7) . ?
C5 C9 1.525(6) . ?
C6 C7 1.369(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.393(5) . ?
C10 C11 1.412(5) . ?
C11 C12 1.399(5) . ?
C11 C16 1.489(5) . ?
C12 C13 1.382(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(6) . ?
C13 C17 1.515(5) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.378(5) . ?
C18 C19 1.398(5) . ?
C19 C20 1.404(5) . ?
C19 C24 1.490(6) . ?
C20 C21 1.368(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(6) . ?
C21 C25 1.519(6) . ?
C22 C23 1.385(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.419(5) . ?
C26 C30 1.439(5) . ?
C26 C31 1.503(6) . ?
C27 C28 1.419(5) . ?
C27 C32 1.490(5) . ?
C28 C29 1.442(5) . ?
C28 C33 1.494(6) . ?
C29 C30 1.410(6) . ?
C29 C34 1.501(5) . ?
C30 C35 1.500(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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 C26 108.90(14) . . ?
N1 Rh1 N2 62.03(10) . . ?
C26 Rh1 N2 105.76(14) . . ?
N1 Rh1 C30 143.36(15) . . ?
C26 Rh1 C30 39.49(15) . . ?
N2 Rh1 C30 102.98(13) . . ?
N1 Rh1 C29 166.19(13) . . ?
C26 Rh1 C29 65.35(15) . . ?
N2 Rh1 C29 130.93(13) . . ?
C30 Rh1 C29 38.34(15) . . ?
N1 Rh1 C28 127.41(13) . . ?
C26 Rh1 C28 65.06(15) . . ?
N2 Rh1 C28 167.82(12) . . ?
C30 Rh1 C28 64.84(15) . . ?
C29 Rh1 C28 39.02(15) . . ?
N1 Rh1 C27 102.89(13) . . ?
C26 Rh1 C27 38.59(14) . . ?
N2 Rh1 C27 138.08(13) . . ?
C30 Rh1 C27 64.68(14) . . ?
C29 Rh1 C27 64.50(14) . . ?
C28 Rh1 C27 38.20(14) . . ?
N1 Rh1 Cl1 88.51(9) . . ?
C26 Rh1 Cl1 160.18(11) . . ?
N2 Rh1 Cl1 90.55(9) . . ?
C30 Rh1 Cl1 126.60(12) . . ?
C29 Rh1 Cl1 95.53(11) . . ?
C28 Rh1 Cl1 97.06(11) . . ?
C27 Rh1 Cl1 129.81(11) . . ?
N1 Rh1 C1 30.90(10) . . ?
C26 Rh1 C1 108.95(13) . . ?
N2 Rh1 C1 31.19(10) . . ?
C30 Rh1 C1 125.92(14) . . ?
C29 Rh1 C1 161.33(14) . . ?
C28 Rh1 C1 156.99(13) . . ?
C27 Rh1 C1 123.16(12) . . ?
Cl1 Rh1 C1 90.83(8) . . ?
C1 N1 C2 126.5(3) . . ?
C1 N1 Rh1 94.4(2) . . ?
C2 N1 Rh1 130.6(2) . . ?
C1 N2 C10 125.2(3) . . ?
C1 N2 Rh1 93.3(2) . . ?
C10 N2 Rh1 138.7(2) . . ?
C1 N3 C18 127.9(3) . . ?
C1 N3 H3 116.0 . . ?
C18 N3 H3 116.0 . . ?
N1 C1 N2 110.2(3) . . ?
N1 C1 N3 126.1(3) . . ?
N2 C1 N3 123.6(3) . . ?
N1 C1 Rh1 54.75(17) . . ?
N2 C1 Rh1 55.56(17) . . ?
N3 C1 Rh1 178.8(3) . . ?
C3 C2 C7 119.4(3) . . ?
C3 C2 N1 119.0(3) . . ?
C7 C2 N1 121.5(3) . . ?
C2 C3 C4 118.2(4) . . ?
C2 C3 C8 123.6(4) . . ?
C4 C3 C8 118.2(4) . . ?
C5 C4 C3 122.3(4) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C6 C5 C4 118.3(4) . . ?
C6 C5 C9 121.5(5) . . ?
C4 C5 C9 120.2(5) . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 120.5(4) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 N2 121.2(3) . . ?
C15 C10 C11 118.7(3) . . ?
N2 C10 C11 120.0(3) . . ?
C12 C11 C10 117.7(4) . . ?
C12 C11 C16 120.3(3) . . ?
C10 C11 C16 122.0(3) . . ?
C13 C12 C11 123.6(4) . . ?
C13 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C14 C13 C12 117.7(4) . . ?
C14 C13 C17 121.0(4) . . ?
C12 C13 C17 121.2(4) . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 121.6(4) . . ?
C14 C15 H15 119.2 . . ?
C10 C15 H15 119.2 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.4(3) . . ?
C23 C18 N3 122.2(3) . . ?
C19 C18 N3 117.3(3) . . ?
C18 C19 C20 116.7(4) . . ?
C18 C19 C24 121.8(4) . . ?
C20 C19 C24 121.6(4) . . ?
C21 C20 C19 123.8(4) . . ?
C21 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
C20 C21 C22 117.4(4) . . ?
C20 C21 C25 120.8(4) . . ?
C22 C21 C25 121.8(5) . . ?
C21 C22 C23 121.6(4) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C22 120.1(4) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C30 107.6(3) . . ?
C27 C26 C31 125.8(4) . . ?
C30 C26 C31 126.3(4) . . ?
C27 C26 Rh1 72.7(2) . . ?
C30 C26 Rh1 71.0(2) . . ?
C31 C26 Rh1 126.2(3) . . ?
C26 C27 C28 108.6(3) . . ?
C26 C27 C32 125.2(4) . . ?
C28 C27 C32 126.3(4) . . ?
C26 C27 Rh1 68.69(19) . . ?
C28 C27 Rh1 70.6(2) . . ?
C32 C27 Rh1 127.1(3) . . ?
C27 C28 C29 107.6(3) . . ?
C27 C28 C33 127.0(4) . . ?
C29 C28 C33 125.3(4) . . ?
C27 C28 Rh1 71.2(2) . . ?
C29 C28 Rh1 70.1(2) . . ?
C33 C28 Rh1 126.5(3) . . ?
C30 C29 C28 108.0(3) . . ?
C30 C29 C34 127.2(4) . . ?
C28 C29 C34 124.9(4) . . ?
C30 C29 Rh1 70.2(2) . . ?
C28 C29 Rh1 70.9(2) . . ?
C34 C29 Rh1 125.5(3) . . ?
C29 C30 C26 108.2(3) . . ?
C29 C30 C35 126.9(4) . . ?
C26 C30 C35 124.9(4) . . ?
C29 C30 Rh1 71.4(2) . . ?
C26 C30 Rh1 69.6(2) . . ?
C35 C30 Rh1 125.3(3) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
C2 N1 C1 N2 -154.5(3) . . . . ?
Rh1 N1 C1 N2 -4.1(3) . . . . ?
C2 N1 C1 N3 28.6(6) . . . . ?
Rh1 N1 C1 N3 179.0(3) . . . . ?
C2 N1 C1 Rh1 -150.4(4) . . . . ?
C10 N2 C1 N1 167.9(3) . . . . ?
Rh1 N2 C1 N1 4.0(3) . . . . ?
C10 N2 C1 N3 -15.0(5) . . . . ?
Rh1 N2 C1 N3 -179.0(3) . . . . ?
C10 N2 C1 Rh1 163.9(4) . . . . ?
C18 N3 C1 N1 28.1(6) . . . . ?
C18 N3 C1 N2 -148.5(4) . . . . ?
C1 N1 C2 C3 -148.1(4) . . . . ?
Rh1 N1 C2 C3 72.4(4) . . . . ?
C1 N1 C2 C7 35.4(5) . . . . ?
Rh1 N1 C2 C7 -104.1(4) . . . . ?
C7 C2 C3 C4 1.0(5) . . . . ?
N1 C2 C3 C4 -175.5(3) . . . . ?
C7 C2 C3 C8 -179.3(4) . . . . ?
N1 C2 C3 C8 4.2(6) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C8 C3 C4 C5 179.7(4) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C3 C4 C5 C9 178.6(4) . . . . ?
C4 C5 C6 C7 1.0(6) . . . . ?
C9 C5 C6 C7 -178.0(4) . . . . ?
C5 C6 C7 C2 -0.6(6) . . . . ?
C3 C2 C7 C6 -0.5(6) . . . . ?
N1 C2 C7 C6 176.0(3) . . . . ?
C1 N2 C10 C15 -43.0(5) . . . . ?
Rh1 N2 C10 C15 112.3(4) . . . . ?
C1 N2 C10 C11 140.6(3) . . . . ?
Rh1 N2 C10 C11 -64.2(5) . . . . ?
C15 C10 C11 C12 2.2(5) . . . . ?
N2 C10 C11 C12 178.7(3) . . . . ?
C15 C10 C11 C16 -177.6(4) . . . . ?
N2 C10 C11 C16 -1.0(5) . . . . ?
C10 C11 C12 C13 0.9(6) . . . . ?
C16 C11 C12 C13 -179.4(4) . . . . ?
C11 C12 C13 C14 -2.4(6) . . . . ?
C11 C12 C13 C17 178.7(4) . . . . ?
C12 C13 C14 C15 0.8(6) . . . . ?
C17 C13 C14 C15 179.8(4) . . . . ?
C13 C14 C15 C10 2.2(6) . . . . ?
N2 C10 C15 C14 179.8(3) . . . . ?
C11 C10 C15 C14 -3.8(5) . . . . ?
C1 N3 C18 C23 21.8(5) . . . . ?
C1 N3 C18 C19 -161.2(3) . . . . ?
C23 C18 C19 C20 1.0(5) . . . . ?
N3 C18 C19 C20 -176.0(3) . . . . ?
C23 C18 C19 C24 179.9(4) . . . . ?
N3 C18 C19 C24 2.9(6) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C24 C19 C20 C21 -179.3(4) . . . . ?
C19 C20 C21 C22 -0.5(7) . . . . ?
C19 C20 C21 C25 177.5(4) . . . . ?
C20 C21 C22 C23 0.9(6) . . . . ?
C25 C21 C22 C23 -177.0(4) . . . . ?
C19 C18 C23 C22 -0.7(5) . . . . ?
N3 C18 C23 C22 176.2(3) . . . . ?
C21 C22 C23 C18 -0.3(6) . . . . ?
C30 C26 C27 C28 3.3(4) . . . . ?
C31 C26 C27 C28 177.9(4) . . . . ?
Rh1 C26 C27 C28 -59.5(2) . . . . ?
C30 C26 C27 C32 -176.1(3) . . . . ?
C31 C26 C27 C32 -1.5(6) . . . . ?
Rh1 C26 C27 C32 121.1(4) . . . . ?
C30 C26 C27 Rh1 62.8(2) . . . . ?
C31 C26 C27 Rh1 -122.6(4) . . . . ?
C26 C27 C28 C29 -2.6(4) . . . . ?
C32 C27 C28 C29 176.7(3) . . . . ?
Rh1 C27 C28 C29 -61.0(2) . . . . ?
C26 C27 C28 C33 -179.6(4) . . . . ?
C32 C27 C28 C33 -0.3(6) . . . . ?
Rh1 C27 C28 C33 122.0(4) . . . . ?
C26 C27 C28 Rh1 58.4(2) . . . . ?
C32 C27 C28 Rh1 -122.3(4) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C33 C28 C29 C30 178.0(4) . . . . ?
Rh1 C28 C29 C30 -60.7(2) . . . . ?
C27 C28 C29 C34 -177.8(3) . . . . ?
C33 C28 C29 C34 -0.7(6) . . . . ?
Rh1 C28 C29 C34 120.5(4) . . . . ?
C27 C28 C29 Rh1 61.7(2) . . . . ?
C33 C28 C29 Rh1 -121.2(4) . . . . ?
C28 C29 C30 C26 1.1(4) . . . . ?
C34 C29 C30 C26 179.7(4) . . . . ?
Rh1 C29 C30 C26 -60.1(2) . . . . ?
C28 C29 C30 C35 -178.2(4) . . . . ?
C34 C29 C30 C35 0.5(6) . . . . ?
Rh1 C29 C30 C35 120.7(4) . . . . ?
C28 C29 C30 Rh1 61.2(2) . . . . ?
C34 C29 C30 Rh1 -120.1(4) . . . . ?
C27 C26 C30 C29 -2.7(4) . . . . ?
C31 C26 C30 C29 -177.2(4) . . . . ?
Rh1 C26 C30 C29 61.3(3) . . . . ?
C27 C26 C30 C35 176.6(3) . . . . ?
C31 C26 C30 C35 2.0(6) . . . . ?
Rh1 C26 C30 C35 -119.5(4) . . . . ?
C27 C26 C30 Rh1 -63.9(2) . . . . ?
C31 C26 C30 Rh1 121.5(4) . . . . ?

_refine_diff_density_max         0.814
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.069

