# 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 2016

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

data_czf-zhr-l1-rh-01
_database_code_depnum_ccdc_archive 'CCDC 1447746'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_audit_creation_date             2016-04-18
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H18 N3 O3 Rh, C H4 O'
_chemical_formula_sum            'C28 H22 N3 O4 Rh'
_chemical_formula_weight         567.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.93140(10)
_cell_length_b                   13.1412(2)
_cell_length_c                   18.7929(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.0280(10)
_cell_angle_gamma                90.00
_cell_volume                     2404.79(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6646
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7051
_cell_measurement_theta_min      2.8525
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12805
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.10
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -76.00  -40.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6216  -38.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega  -26.00   -1.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.6216  -93.0000  141.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   33.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7935  -38.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega  -18.00   60.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7935 -100.0000 -167.0000 78

#__ type_ start__ end____ width___ exp.time_
  5 omega   66.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7935 -178.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.00   26.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7935   57.0000  -60.0000 29
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0243629000
_diffrn_orient_matrix_UB_12      0.0220775000
_diffrn_orient_matrix_UB_13      -0.0371929000
_diffrn_orient_matrix_UB_21      0.0303271000
_diffrn_orient_matrix_UB_22      0.0464178000
_diffrn_orient_matrix_UB_23      0.0118108000
_diffrn_orient_matrix_UB_31      0.0527396000
_diffrn_orient_matrix_UB_32      -0.0164899000
_diffrn_orient_matrix_UB_33      -0.0165155000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4277
_reflns_number_total             4921
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4921
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0258P)²+1.4321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0685
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.819362(17) 0.477343(14) 0.239949(11) 0.02728(7) Uani 1 1 d . . .
O1 O 0.80312(17) 0.33227(12) 0.20170(10) 0.0372(4) Uani 1 1 d . . .
O2 O 1.01429(17) 0.48698(13) 0.25497(11) 0.0373(4) Uani 1 1 d . . .
O3 O 0.62990(16) 0.47330(12) 0.23319(10) 0.0336(4) Uani 1 1 d . . .
O4 O 0.1195(4) 0.5441(3) 0.1509(3) 0.1262(14) Uani 1 1 d . . .
H4A H 0.0594 0.5172 0.1591 0.189 Uiso 1 1 calc R . .
N1 N 0.73931(19) 0.50874(15) 0.12172(12) 0.0304(4) Uani 1 1 d . . .
N2 N 0.91347(19) 0.43016(15) 0.35426(12) 0.0320(4) Uani 1 1 d . . .
N3 N 0.81621(18) 0.62189(14) 0.27445(11) 0.0286(4) Uani 1 1 d . . .
C1 C 0.7437(2) 0.32803(19) 0.12302(15) 0.0333(5) Uani 1 1 d . . .
C2 C 0.7109(3) 0.2377(2) 0.08023(17) 0.0430(6) Uani 1 1 d . . .
H2 H 0.7282 0.1758 0.1071 0.052 Uiso 1 1 calc R . .
C3 C 0.6519(3) 0.2394(2) -0.00324(18) 0.0493(7) Uani 1 1 d . . .
H3 H 0.6309 0.1778 -0.0306 0.059 Uiso 1 1 calc R . .
C4 C 0.6238(3) 0.3275(2) -0.04631(17) 0.0496(7) Uani 1 1 d . . .
H4 H 0.5856 0.3256 -0.1017 0.060 Uiso 1 1 calc R . .
C5 C 0.6535(2) 0.4214(2) -0.00581(15) 0.0388(6) Uani 1 1 d . . .
C6 C 0.6261(3) 0.5175(2) -0.04320(17) 0.0490(7) Uani 1 1 d . . .
H6 H 0.5874 0.5218 -0.0986 0.059 Uiso 1 1 calc R . .
C7 C 0.6559(3) 0.6036(2) 0.00119(17) 0.0481(7) Uani 1 1 d . . .
H7 H 0.6391 0.6669 -0.0236 0.058 Uiso 1 1 calc R . .
C8 C 0.7122(3) 0.5969(2) 0.08445(15) 0.0389(6) Uani 1 1 d . . .
H8 H 0.7309 0.6565 0.1143 0.047 Uiso 1 1 calc R . .
C9 C 0.7113(2) 0.42035(19) 0.07842(14) 0.0322(5) Uani 1 1 d . . .
C10 C 1.1033(2) 0.45887(18) 0.32830(15) 0.0349(6) Uani 1 1 d . . .
C11 C 1.2442(3) 0.4586(2) 0.35581(19) 0.0502(7) Uani 1 1 d . . .
H11 H 1.2811 0.4790 0.3222 0.060 Uiso 1 1 calc R . .
C12 C 1.3308(3) 0.4278(3) 0.4334(2) 0.0644(9) Uani 1 1 d . . .
H12 H 1.4251 0.4281 0.4504 0.077 Uiso 1 1 calc R . .
C13 C 1.2834(3) 0.3970(3) 0.4861(2) 0.0634(9) Uani 1 1 d . . .
H13 H 1.3445 0.3772 0.5376 0.076 Uiso 1 1 calc R . .
C14 C 1.1410(3) 0.3958(2) 0.46110(16) 0.0454(7) Uani 1 1 d . . .
C15 C 1.0770(3) 0.3649(2) 0.50804(17) 0.0569(8) Uani 1 1 d . . .
H15 H 1.1305 0.3437 0.5604 0.068 Uiso 1 1 calc R . .
C16 C 0.9401(3) 0.3660(2) 0.47798(18) 0.0575(8) Uani 1 1 d . . .
H16 H 0.8991 0.3441 0.5092 0.069 Uiso 1 1 calc R . .
C17 C 0.8585(3) 0.3998(2) 0.40021(16) 0.0437(6) Uani 1 1 d . . .
H17 H 0.7635 0.4010 0.3804 0.052 Uiso 1 1 calc R . .
C18 C 1.0533(2) 0.42785(18) 0.38242(14) 0.0340(5) Uani 1 1 d . . .
C19 C 0.5985(2) 0.56143(19) 0.25411(13) 0.0307(5) Uani 1 1 d . . .
C20 C 0.4748(2) 0.5808(2) 0.25543(16) 0.0421(6) Uani 1 1 d . . .
H20 H 0.4104 0.5290 0.2431 0.050 Uiso 1 1 calc R . .
C21 C 0.4460(3) 0.6773(2) 0.27507(17) 0.0482(7) Uani 1 1 d . . .
H21 H 0.3614 0.6885 0.2743 0.058 Uiso 1 1 calc R . .
C22 C 0.5373(3) 0.7559(2) 0.29539(16) 0.0454(7) Uani 1 1 d . . .
H22 H 0.5148 0.8192 0.3082 0.055 Uiso 1 1 calc R . .
C23 C 0.6662(2) 0.74042(18) 0.29680(15) 0.0356(6) Uani 1 1 d . . .
C24 C 0.7707(3) 0.81412(19) 0.31824(16) 0.0440(6) Uani 1 1 d . . .
H24 H 0.7575 0.8790 0.3334 0.053 Uiso 1 1 calc R . .
C25 C 0.8908(3) 0.7907(2) 0.31689(17) 0.0456(7) Uani 1 1 d . . .
H25 H 0.9596 0.8394 0.3312 0.055 Uiso 1 1 calc R . .
C26 C 0.9109(2) 0.69307(19) 0.29395(15) 0.0369(6) Uani 1 1 d . . .
H26 H 0.9929 0.6782 0.2925 0.044 Uiso 1 1 calc R . .
C27 C 0.6940(2) 0.64312(18) 0.27557(13) 0.0287(5) Uani 1 1 d . . .
C28 C 0.0692(5) 0.6227(5) 0.1051(4) 0.185(4) Uani 1 1 d . . .
H28A H 0.0014 0.6009 0.0534 0.278 Uiso 1 1 calc R . .
H28B H 0.1415 0.6580 0.0999 0.278 Uiso 1 1 calc R . .
H28C H 0.0274 0.6674 0.1282 0.278 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 O1 2.0166(17) . ?
Rh1 O2 2.0223(16) . ?
Rh1 O3 2.0172(15) . ?
Rh1 N1 2.026(2) . ?
Rh1 N2 2.0122(19) . ?
Rh1 N3 2.0125(19) . ?
O1 C1 1.319(3) . ?
O2 C10 1.328(3) . ?
O3 C19 1.318(3) . ?
O4 H4A 0.8200 . ?
O4 C28 1.296(5) . ?
N1 C8 1.317(3) . ?
N1 C9 1.371(3) . ?
N2 C17 1.318(3) . ?
N2 C18 1.371(3) . ?
N3 C26 1.318(3) . ?
N3 C27 1.374(3) . ?
C1 C2 1.386(3) . ?
C1 C9 1.425(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.399(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.408(4) . ?
C5 C6 1.409(4) . ?
C5 C9 1.413(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.355(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(4) . ?
C8 H8 0.9300 . ?
C10 C11 1.384(3) . ?
C10 C18 1.416(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.407(4) . ?
C14 C15 1.412(4) . ?
C14 C18 1.413(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.338(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(4) . ?
C17 H17 0.9300 . ?
C19 C20 1.387(3) . ?
C19 C27 1.422(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.396(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.412(3) . ?
C23 C24 1.410(4) . ?
C23 C27 1.413(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.359(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.402(4) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
O1 Rh1 O2 91.46(7) . . ?
O1 Rh1 O3 91.78(6) . . ?
O1 Rh1 N1 82.96(7) . . ?
O2 Rh1 N1 92.46(7) . . ?
O3 Rh1 O2 175.55(7) . . ?
O3 Rh1 N1 90.97(7) . . ?
N2 Rh1 O1 90.50(7) . . ?
N2 Rh1 O2 82.83(7) . . ?
N2 Rh1 O3 94.09(7) . . ?
N2 Rh1 N1 171.86(8) . . ?
N2 Rh1 N3 91.27(8) . . ?
N3 Rh1 O1 174.57(7) . . ?
N3 Rh1 O2 93.85(7) . . ?
N3 Rh1 O3 82.98(7) . . ?
N3 Rh1 N1 95.68(8) . . ?
C1 O1 Rh1 111.00(14) . . ?
C10 O2 Rh1 110.84(15) . . ?
C19 O3 Rh1 110.94(13) . . ?
C28 O4 H4A 109.5 . . ?
C8 N1 Rh1 130.04(18) . . ?
C8 N1 C9 119.6(2) . . ?
C9 N1 Rh1 110.31(15) . . ?
C17 N2 Rh1 128.93(18) . . ?
C17 N2 C18 120.0(2) . . ?
C18 N2 Rh1 111.00(15) . . ?
C26 N3 Rh1 129.29(16) . . ?
C26 N3 C27 119.9(2) . . ?
C27 N3 Rh1 110.83(15) . . ?
O1 C1 C2 123.5(2) . . ?
O1 C1 C9 119.2(2) . . ?
C2 C1 C9 117.3(2) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.9(3) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 124.8(3) . . ?
C4 C5 C9 118.2(3) . . ?
C6 C5 C9 116.9(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
N1 C8 C7 121.9(3) . . ?
N1 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
N1 C9 C1 116.3(2) . . ?
N1 C9 C5 121.5(2) . . ?
C5 C9 C1 122.2(2) . . ?
O2 C10 C11 123.7(2) . . ?
O2 C10 C18 119.1(2) . . ?
C11 C10 C18 117.3(2) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 118.6 . . ?
C13 C12 C11 122.9(3) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 125.6(3) . . ?
C13 C14 C18 117.9(3) . . ?
C15 C14 C18 116.5(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
N2 C17 C16 121.2(3) . . ?
N2 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N2 C18 C10 116.3(2) . . ?
N2 C18 C14 121.2(2) . . ?
C14 C18 C10 122.5(2) . . ?
O3 C19 C20 123.7(2) . . ?
O3 C19 C27 119.40(19) . . ?
C20 C19 C27 116.9(2) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.5(2) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C27 117.8(2) . . ?
C24 C23 C22 125.4(2) . . ?
C24 C23 C27 116.9(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(2) . . ?
C26 C25 H25 120.0 . . ?
N3 C26 C25 121.4(2) . . ?
N3 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
N3 C27 C19 115.8(2) . . ?
N3 C27 C23 121.5(2) . . ?
C23 C27 C19 122.6(2) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O1 C1 C2 -175.52(19) . . . . ?
Rh1 O1 C1 C9 4.9(2) . . . . ?
Rh1 O2 C10 C11 -179.5(2) . . . . ?
Rh1 O2 C10 C18 0.1(3) . . . . ?
Rh1 O3 C19 C20 -179.8(2) . . . . ?
Rh1 O3 C19 C27 1.3(3) . . . . ?
Rh1 N1 C8 C7 -179.88(18) . . . . ?
Rh1 N1 C9 C1 -0.5(2) . . . . ?
Rh1 N1 C9 C5 179.41(17) . . . . ?
Rh1 N2 C17 C16 177.7(2) . . . . ?
Rh1 N2 C18 C10 0.6(3) . . . . ?
Rh1 N2 C18 C14 -179.15(19) . . . . ?
Rh1 N3 C26 C25 -179.92(19) . . . . ?
Rh1 N3 C27 C19 0.9(2) . . . . ?
Rh1 N3 C27 C23 -179.09(18) . . . . ?
O1 Rh1 O2 C10 -90.14(15) . . . . ?
O1 Rh1 O3 C19 -179.19(15) . . . . ?
O1 Rh1 N1 C8 -178.2(2) . . . . ?
O1 Rh1 N1 C9 2.36(14) . . . . ?
O1 Rh1 N2 C17 -86.3(2) . . . . ?
O1 Rh1 N2 C18 90.96(16) . . . . ?
O1 Rh1 N3 C26 -164.6(7) . . . . ?
O1 Rh1 N3 C27 14.8(8) . . . . ?
O1 C1 C2 C3 -177.9(2) . . . . ?
O1 C1 C9 N1 -3.0(3) . . . . ?
O1 C1 C9 C5 177.0(2) . . . . ?
O2 Rh1 O1 C1 -96.20(15) . . . . ?
O2 Rh1 O3 C19 44.1(9) . . . . ?
O2 Rh1 N1 C8 -87.0(2) . . . . ?
O2 Rh1 N1 C9 93.53(15) . . . . ?
O2 Rh1 N2 C17 -177.7(2) . . . . ?
O2 Rh1 N2 C18 -0.44(16) . . . . ?
O2 Rh1 N3 C26 3.5(2) . . . . ?
O2 Rh1 N3 C27 -177.03(15) . . . . ?
O2 C10 C11 C12 -179.8(3) . . . . ?
O2 C10 C18 N2 -0.5(3) . . . . ?
O2 C10 C18 C14 179.3(2) . . . . ?
O3 Rh1 O1 C1 86.86(15) . . . . ?
O3 Rh1 O2 C10 46.5(9) . . . . ?
O3 Rh1 N1 C8 90.1(2) . . . . ?
O3 Rh1 N1 C9 -89.31(15) . . . . ?
O3 Rh1 N2 C17 5.5(2) . . . . ?
O3 Rh1 N2 C18 -177.21(16) . . . . ?
O3 Rh1 N3 C26 -179.6(2) . . . . ?
O3 Rh1 N3 C27 -0.17(15) . . . . ?
O3 C19 C20 C21 -177.3(2) . . . . ?
O3 C19 C27 N3 -1.5(3) . . . . ?
O3 C19 C27 C23 178.5(2) . . . . ?
N1 Rh1 O1 C1 -3.90(15) . . . . ?
N1 Rh1 O2 C10 -173.16(15) . . . . ?
N1 Rh1 O3 C19 -96.20(16) . . . . ?
N1 Rh1 N2 C17 -122.7(5) . . . . ?
N1 Rh1 N2 C18 54.5(6) . . . . ?
N1 Rh1 N3 C26 -89.3(2) . . . . ?
N1 Rh1 N3 C27 90.11(15) . . . . ?
N2 Rh1 O1 C1 -179.04(15) . . . . ?
N2 Rh1 O2 C10 0.18(15) . . . . ?
N2 Rh1 O3 C19 90.18(16) . . . . ?
N2 Rh1 N1 C8 -141.4(5) . . . . ?
N2 Rh1 N1 C9 39.1(6) . . . . ?
N2 Rh1 N3 C26 86.4(2) . . . . ?
N2 Rh1 N3 C27 -94.13(15) . . . . ?
N3 Rh1 O1 C1 71.9(8) . . . . ?
N3 Rh1 O2 C10 90.98(16) . . . . ?
N3 Rh1 O3 C19 -0.60(15) . . . . ?
N3 Rh1 N1 C8 7.1(2) . . . . ?
N3 Rh1 N1 C9 -172.35(15) . . . . ?
N3 Rh1 N2 C17 88.6(2) . . . . ?
N3 Rh1 N2 C18 -94.17(16) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C1 C9 N1 177.4(2) . . . . ?
C2 C1 C9 C5 -2.6(3) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 -178.2(3) . . . . ?
C3 C4 C5 C9 -0.1(4) . . . . ?
C4 C5 C6 C7 178.6(3) . . . . ?
C4 C5 C9 N1 -178.2(2) . . . . ?
C4 C5 C9 C1 1.8(3) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C6 C5 C9 N1 0.1(3) . . . . ?
C6 C5 C9 C1 -179.9(2) . . . . ?
C6 C7 C8 N1 1.0(4) . . . . ?
C8 N1 C9 C1 179.9(2) . . . . ?
C8 N1 C9 C5 -0.1(3) . . . . ?
C9 N1 C8 C7 -0.5(4) . . . . ?
C9 C1 C2 C3 1.7(3) . . . . ?
C9 C5 C6 C7 0.4(4) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C10 C18 N2 179.1(2) . . . . ?
C11 C10 C18 C14 -1.1(4) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C12 C13 C14 C15 179.2(3) . . . . ?
C12 C13 C14 C18 -0.8(4) . . . . ?
C13 C14 C15 C16 -179.5(3) . . . . ?
C13 C14 C18 N2 -179.0(2) . . . . ?
C13 C14 C18 C10 1.2(4) . . . . ?
C14 C15 C16 C17 -1.4(5) . . . . ?
C15 C14 C18 N2 1.0(4) . . . . ?
C15 C14 C18 C10 -178.7(2) . . . . ?
C15 C16 C17 N2 0.8(5) . . . . ?
C17 N2 C18 C10 178.2(2) . . . . ?
C17 N2 C18 C14 -1.6(4) . . . . ?
C18 N2 C17 C16 0.7(4) . . . . ?
C18 C10 C11 C12 0.6(4) . . . . ?
C18 C14 C15 C16 0.5(4) . . . . ?
C19 C20 C21 C22 -1.4(4) . . . . ?
C20 C19 C27 N3 179.5(2) . . . . ?
C20 C19 C27 C23 -0.5(3) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C22 C23 C24 -178.6(3) . . . . ?
C21 C22 C23 C27 1.0(4) . . . . ?
C22 C23 C24 C25 -179.6(3) . . . . ?
C22 C23 C27 N3 179.2(2) . . . . ?
C22 C23 C27 C19 -0.7(4) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C24 C23 C27 N3 -1.2(3) . . . . ?
C24 C23 C27 C19 178.9(2) . . . . ?
C24 C25 C26 N3 -1.0(4) . . . . ?
C26 N3 C27 C19 -179.6(2) . . . . ?
C26 N3 C27 C23 0.4(3) . . . . ?
C27 N3 C26 C25 0.7(4) . . . . ?
C27 C19 C20 C21 1.6(4) . . . . ?
C27 C23 C24 C25 0.9(4) . . . . ?

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

data_czf-zhr-c-rh02-0926
_database_code_depnum_ccdc_archive 'CCDC 1447747'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_audit_creation_date             2016-04-18
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C19 H14 Br2 Cl N2 O3 Rh, O'
_chemical_formula_sum            'C19 H14 Br2 Cl N2 O4 Rh'
_chemical_formula_weight         632.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.0116(6)
_cell_length_b                   11.7397(10)
_cell_length_c                   12.2484(7)
_cell_angle_alpha                78.326(6)
_cell_angle_beta                 88.221(5)
_cell_angle_gamma                89.460(6)
_cell_volume                     1127.64(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3929
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8693
_cell_measurement_theta_min      3.0103
_exptl_absorpt_coefficient_mu    4.445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8353
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -91.00  -60.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8791 -178.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega    8.00   39.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291   57.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   61.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291  178.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -15.00   30.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291   88.0000  122.0000 45

#__ type_ start__ end____ width___ exp.time_
  5 omega  -50.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291  -57.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
  6 omega  -44.00   26.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291  -57.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega    0.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291   57.0000  -60.0000 87

#__ type_ start__ end____ width___ exp.time_
  8 omega  -52.00  -21.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1291  -38.0000  -90.0000 31
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0385423000
_diffrn_orient_matrix_UB_12      0.0535588000
_diffrn_orient_matrix_UB_13      -0.0236819000
_diffrn_orient_matrix_UB_21      0.0542386000
_diffrn_orient_matrix_UB_22      0.0052577000
_diffrn_orient_matrix_UB_23      -0.0476181000
_diffrn_orient_matrix_UB_31      -0.0584345000
_diffrn_orient_matrix_UB_32      -0.0301553000
_diffrn_orient_matrix_UB_33      -0.0259200000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3359
_reflns_number_total             3980
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.605
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0655P)²+1.4620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1228
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 The largest peak is not in the vicinity of the heavy atom. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.66238(5) 0.65626(4) 0.86173(3) 0.03316(15) Uani 1 1 d . . .
Br1 Br 0.25814(10) 0.60864(7) 0.37585(6) 0.0707(2) Uani 1 1 d . . .
Br2 Br 1.07309(11) 1.18497(7) 0.83039(8) 0.0813(3) Uani 1 1 d . . .
Cl1 Cl 0.80054(18) 0.47860(12) 0.87702(12) 0.0462(3) Uani 1 1 d . . .
O1 O 0.4389(4) 0.5786(3) 0.8557(3) 0.0393(8) Uani 1 1 d . . .
O2 O 0.5514(4) 0.8144(3) 0.8447(3) 0.0431(9) Uani 1 1 d . . .
O3 O 0.6490(5) 0.6283(4) 1.0345(3) 0.0431(9) Uani 1 1 d D . .
H3 H 0.636(7) 0.5582(11) 1.067(4) 0.065 Uiso 1 1 d D . .
O4' O 0.180(6) 0.926(2) 0.530(3) 0.39(2) Uani 0.64(2) 1 d P A 1
O4 O 0.380(3) 0.929(2) 0.6277(17) 0.126(11) Uani 0.36(2) 1 d P A 1
N1 N 0.6570(5) 0.6749(4) 0.6969(3) 0.0376(10) Uani 1 1 d . . .
N2 N 0.8693(5) 0.7495(4) 0.8682(3) 0.0368(10) Uani 1 1 d . . .
C1 C 0.3937(7) 0.5861(5) 0.7506(4) 0.0373(12) Uani 1 1 d . . .
C2 C 0.2448(7) 0.5444(5) 0.7221(5) 0.0472(14) Uani 1 1 d . . .
H2 H 0.1696 0.5091 0.7778 0.057 Uiso 1 1 calc R . .
C3 C 0.2056(8) 0.5543(6) 0.6106(5) 0.0513(15) Uani 1 1 d . . .
H3A H 0.1031 0.5279 0.5924 0.062 Uiso 1 1 calc R . .
C4 C 0.3180(8) 0.6033(6) 0.5266(5) 0.0522(15) Uani 1 1 d . . .
C5 C 0.4735(7) 0.6465(5) 0.5495(5) 0.0460(14) Uani 1 1 d . . .
C6 C 0.5985(9) 0.6926(6) 0.4723(5) 0.0623(18) Uani 1 1 d . . .
H6 H 0.5816 0.6996 0.3964 0.075 Uiso 1 1 calc R . .
C7 C 0.7462(9) 0.7277(6) 0.5075(5) 0.0632(18) Uani 1 1 d . . .
H7 H 0.8294 0.7583 0.4556 0.076 Uiso 1 1 calc R . .
C8 C 0.7729(8) 0.7177(6) 0.6220(5) 0.0524(15) Uani 1 1 d . . .
H8 H 0.8740 0.7417 0.6449 0.063 Uiso 1 1 calc R . .
C9 C 0.5081(6) 0.6364(5) 0.6641(4) 0.0379(12) Uani 1 1 d . . .
C10 C 0.6639(7) 0.8965(5) 0.8406(5) 0.0437(13) Uani 1 1 d . . .
C11 C 0.6238(8) 1.0136(6) 0.8281(6) 0.0617(18) Uani 1 1 d . . .
H11 H 0.5128 1.0370 0.8211 0.074 Uiso 1 1 calc R . .
C12 C 0.7485(9) 1.0969(6) 0.8259(6) 0.0660(19) Uani 1 1 d . . .
H12 H 0.7188 1.1750 0.8165 0.079 Uiso 1 1 calc R . .
C13 C 0.9108(8) 1.0664(6) 0.8372(5) 0.0541(16) Uani 1 1 d . . .
C14 C 0.9625(7) 0.9500(5) 0.8532(5) 0.0455(14) Uani 1 1 d . . .
C15 C 1.1256(7) 0.9048(6) 0.8705(6) 0.0554(16) Uani 1 1 d . . .
H15 H 1.2146 0.9554 0.8696 0.067 Uiso 1 1 calc R . .
C16 C 1.1536(7) 0.7902(6) 0.8881(6) 0.0548(16) Uani 1 1 d . . .
H16 H 1.2618 0.7623 0.9009 0.066 Uiso 1 1 calc R . .
C17 C 1.0238(7) 0.7111(6) 0.8877(5) 0.0471(14) Uani 1 1 d . . .
H17 H 1.0461 0.6317 0.9011 0.057 Uiso 1 1 calc R . .
C18 C 0.8350(6) 0.8664(5) 0.8527(4) 0.0380(12) Uani 1 1 d . . .
C19 C 0.5539(8) 0.7029(6) 1.0885(5) 0.0541(16) Uani 1 1 d D . .
H19A H 0.5888 0.7817 1.0611 0.081 Uiso 1 1 calc R . .
H19B H 0.5700 0.6823 1.1674 0.081 Uiso 1 1 calc R . .
H19C H 0.4379 0.6955 1.0739 0.081 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl1 2.3284(15) . ?
Rh1 O1 2.027(3) . ?
Rh1 O2 2.025(4) . ?
Rh1 O3 2.075(4) . ?
Rh1 N1 1.988(4) . ?
Rh1 N2 2.007(4) . ?
Br1 C4 1.911(6) . ?
Br2 C13 1.902(6) . ?
O1 C1 1.334(6) . ?
O2 C10 1.318(7) . ?
O3 H3 0.844(10) . ?
O3 C19 1.405(7) . ?
N1 C8 1.314(7) . ?
N1 C9 1.379(7) . ?
N2 C17 1.325(7) . ?
N2 C18 1.373(7) . ?
C1 C2 1.375(7) . ?
C1 C9 1.417(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(8) . ?
C3 H3A 0.9300 . ?
C3 C4 1.382(9) . ?
C4 C5 1.407(8) . ?
C5 C6 1.392(9) . ?
C5 C9 1.420(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.367(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(8) . ?
C8 H8 0.9300 . ?
C10 C11 1.388(9) . ?
C10 C18 1.417(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.401(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.349(9) . ?
C13 C14 1.401(9) . ?
C14 C15 1.412(8) . ?
C14 C18 1.424(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.337(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.401(8) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
O1 Rh1 Cl1 91.03(11) . . ?
O1 Rh1 O3 92.19(14) . . ?
O2 Rh1 Cl1 177.42(11) . . ?
O2 Rh1 O1 91.17(15) . . ?
O2 Rh1 O3 92.78(16) . . ?
O3 Rh1 Cl1 88.48(12) . . ?
N1 Rh1 Cl1 91.09(14) . . ?
N1 Rh1 O1 82.81(16) . . ?
N1 Rh1 O2 87.85(17) . . ?
N1 Rh1 O3 174.97(16) . . ?
N1 Rh1 N2 97.74(17) . . ?
N2 Rh1 Cl1 95.32(13) . . ?
N2 Rh1 O1 173.61(16) . . ?
N2 Rh1 O2 82.50(16) . . ?
N2 Rh1 O3 87.29(16) . . ?
C1 O1 Rh1 111.1(3) . . ?
C10 O2 Rh1 110.7(3) . . ?
Rh1 O3 H3 115(3) . . ?
C19 O3 Rh1 120.3(4) . . ?
C19 O3 H3 111(2) . . ?
C8 N1 Rh1 128.4(4) . . ?
C8 N1 C9 120.2(5) . . ?
C9 N1 Rh1 111.5(3) . . ?
C17 N2 Rh1 128.2(4) . . ?
C17 N2 C18 120.1(5) . . ?
C18 N2 Rh1 111.7(3) . . ?
O1 C1 C2 123.5(5) . . ?
O1 C1 C9 118.0(5) . . ?
C2 C1 C9 118.5(5) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 C2 120.5(6) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 Br1 117.9(5) . . ?
C3 C4 C5 122.0(5) . . ?
C5 C4 Br1 120.0(5) . . ?
C4 C5 C9 115.9(5) . . ?
C6 C5 C4 126.9(6) . . ?
C6 C5 C9 117.2(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(6) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(6) . . ?
C8 C7 H7 119.8 . . ?
N1 C8 C7 120.9(6) . . ?
N1 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
N1 C9 C1 116.3(5) . . ?
N1 C9 C5 121.2(5) . . ?
C1 C9 C5 122.4(5) . . ?
O2 C10 C11 123.3(5) . . ?
O2 C10 C18 119.9(5) . . ?
C11 C10 C18 116.8(5) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(6) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.5(7) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 Br2 118.9(5) . . ?
C12 C13 C14 121.7(6) . . ?
C14 C13 Br2 119.4(5) . . ?
C13 C14 C15 128.0(5) . . ?
C13 C14 C18 116.3(5) . . ?
C15 C14 C18 115.7(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.5(6) . . ?
C17 C16 H16 119.2 . . ?
N2 C17 C16 120.0(6) . . ?
N2 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
N2 C18 C10 115.1(5) . . ?
N2 C18 C14 121.9(5) . . ?
C10 C18 C14 122.9(5) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O1 C1 C2 -177.7(5) . . . . ?
Rh1 O1 C1 C9 4.5(6) . . . . ?
Rh1 O2 C10 C11 179.4(5) . . . . ?
Rh1 O2 C10 C18 -2.6(6) . . . . ?
Rh1 N1 C8 C7 -178.1(5) . . . . ?
Rh1 N1 C9 C1 -3.4(6) . . . . ?
Rh1 N1 C9 C5 176.9(4) . . . . ?
Rh1 N2 C17 C16 179.5(4) . . . . ?
Rh1 N2 C18 C10 2.7(6) . . . . ?
Rh1 N2 C18 C14 -179.6(4) . . . . ?
Br1 C4 C5 C6 -1.9(10) . . . . ?
Br1 C4 C5 C9 -178.7(4) . . . . ?
Br2 C13 C14 C15 3.0(9) . . . . ?
Br2 C13 C14 C18 -177.4(4) . . . . ?
Cl1 Rh1 O1 C1 -95.9(3) . . . . ?
Cl1 Rh1 O2 C10 -29(3) . . . . ?
Cl1 Rh1 O3 C19 -171.7(4) . . . . ?
Cl1 Rh1 N1 C8 -85.0(5) . . . . ?
Cl1 Rh1 N1 C9 95.4(4) . . . . ?
Cl1 Rh1 N2 C17 -6.4(5) . . . . ?
Cl1 Rh1 N2 C18 175.4(3) . . . . ?
O1 Rh1 O2 C10 -177.7(4) . . . . ?
O1 Rh1 O3 C19 -80.8(4) . . . . ?
O1 Rh1 N1 C8 -175.9(5) . . . . ?
O1 Rh1 N1 C9 4.5(4) . . . . ?
O1 Rh1 N2 C17 167.2(12) . . . . ?
O1 Rh1 N2 C18 -10.9(16) . . . . ?
O1 C1 C2 C3 -179.6(5) . . . . ?
O1 C1 C9 N1 -0.8(7) . . . . ?
O1 C1 C9 C5 178.8(5) . . . . ?
O2 Rh1 O1 C1 82.8(3) . . . . ?
O2 Rh1 O3 C19 10.5(4) . . . . ?
O2 Rh1 N1 C8 92.7(5) . . . . ?
O2 Rh1 N1 C9 -87.0(4) . . . . ?
O2 Rh1 N2 C17 175.0(5) . . . . ?
O2 Rh1 N2 C18 -3.2(3) . . . . ?
O2 C10 C11 C12 179.1(6) . . . . ?
O2 C10 C18 N2 0.0(8) . . . . ?
O2 C10 C18 C14 -177.6(5) . . . . ?
O3 Rh1 O1 C1 175.6(3) . . . . ?
O3 Rh1 O2 C10 90.0(4) . . . . ?
O3 Rh1 N1 C8 -170.0(17) . . . . ?
O3 Rh1 N1 C9 10(2) . . . . ?
O3 Rh1 N2 C17 81.8(5) . . . . ?
O3 Rh1 N2 C18 -96.3(3) . . . . ?
N1 Rh1 O1 C1 -4.9(3) . . . . ?
N1 Rh1 O2 C10 -95.0(4) . . . . ?
N1 Rh1 O3 C19 -87(2) . . . . ?
N1 Rh1 N2 C17 -98.3(5) . . . . ?
N1 Rh1 N2 C18 83.6(4) . . . . ?
N2 Rh1 O1 C1 90.4(14) . . . . ?
N2 Rh1 O2 C10 3.1(4) . . . . ?
N2 Rh1 O3 C19 92.9(4) . . . . ?
N2 Rh1 N1 C8 10.6(6) . . . . ?
N2 Rh1 N1 C9 -169.1(4) . . . . ?
C1 C2 C3 C4 1.9(10) . . . . ?
C2 C1 C9 N1 -178.8(5) . . . . ?
C2 C1 C9 C5 0.9(8) . . . . ?
C2 C3 C4 Br1 177.8(5) . . . . ?
C2 C3 C4 C5 -1.2(10) . . . . ?
C3 C4 C5 C6 177.0(7) . . . . ?
C3 C4 C5 C9 0.3(9) . . . . ?
C4 C5 C6 C7 -177.7(7) . . . . ?
C4 C5 C9 N1 179.5(5) . . . . ?
C4 C5 C9 C1 -0.1(9) . . . . ?
C5 C6 C7 C8 -0.1(11) . . . . ?
C6 C5 C9 N1 2.5(9) . . . . ?
C6 C5 C9 C1 -177.2(6) . . . . ?
C6 C7 C8 N1 -0.1(11) . . . . ?
C8 N1 C9 C1 176.9(5) . . . . ?
C8 N1 C9 C5 -2.8(8) . . . . ?
C9 N1 C8 C7 1.6(9) . . . . ?
C9 C1 C2 C3 -1.8(9) . . . . ?
C9 C5 C6 C7 -1.0(10) . . . . ?
C10 C11 C12 C13 -0.8(11) . . . . ?
C11 C10 C18 N2 178.1(5) . . . . ?
C11 C10 C18 C14 0.5(9) . . . . ?
C11 C12 C13 Br2 178.8(6) . . . . ?
C11 C12 C13 C14 -0.9(11) . . . . ?
C12 C13 C14 C15 -177.3(7) . . . . ?
C12 C13 C14 C18 2.3(9) . . . . ?
C13 C14 C15 C16 177.8(6) . . . . ?
C13 C14 C18 N2 -179.5(5) . . . . ?
C13 C14 C18 C10 -2.1(8) . . . . ?
C14 C15 C16 C17 1.4(10) . . . . ?
C15 C14 C18 N2 0.1(8) . . . . ?
C15 C14 C18 C10 177.6(5) . . . . ?
C15 C16 C17 N2 0.9(10) . . . . ?
C17 N2 C18 C10 -175.6(5) . . . . ?
C17 N2 C18 C14 2.0(8) . . . . ?
C18 N2 C17 C16 -2.5(8) . . . . ?
C18 C10 C11 C12 1.0(10) . . . . ?
C18 C14 C15 C16 -1.8(9) . . . . ?

