# 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 2018

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

data_publication_text
_database_code_depnum_ccdc_archive 'CCDC 1859073'
_audit_update_record             
;
2018-10-22 deposited with the CCDC.
2018-11-07 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H15 Cl N3 O4 Rh'
_chemical_formula_weight         463.68

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      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                   9.9999(6)
_cell_length_b                   12.0930(7)
_cell_length_c                   14.9368(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1806.29(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      30.60

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   0.7747
_exptl_transmission_factor_max   0.8962
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.121
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31362
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.167
_diffrn_reflns_theta_max         30.601
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5538
_reflns_number_gt                4941
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2022 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5538
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.62143(3) 0.56703(2) 0.14432(2) 0.03017(7) Uani 1 1 d . . . . .
CL1 Cl 0.80429(10) 0.45709(8) 0.10338(8) 0.0477(2) Uani 1 1 d . . . . .
O1 O 0.6003(3) 0.4824(2) 0.25955(16) 0.0412(6) Uani 1 1 d . . . . .
O2 O 0.4638(3) 0.6523(2) 0.19076(17) 0.0379(6) Uani 1 1 d . . . . .
C1 C 0.5022(4) 0.5165(3) 0.3074(3) 0.0399(8) Uani 1 1 d . . . . .
C2 C 0.4185(4) 0.6129(3) 0.2656(3) 0.0395(8) Uani 1 1 d . . . . .
O1A O 0.4741(4) 0.4795(3) 0.3796(2) 0.0652(9) Uani 1 1 d . . . . .
O2A O 0.3193(4) 0.6478(3) 0.3026(2) 0.0618(9) Uani 1 1 d . . . . .
N1 N 0.4900(3) 0.4599(2) 0.0851(2) 0.0333(6) Uani 1 1 d . . . . .
C11 C 0.5076(4) 0.3495(3) 0.0946(3) 0.0395(8) Uani 1 1 d . . . . .
H11 H 0.578420 0.323522 0.129006 0.039(11) Uiso 1 1 calc R . . . .
C12 C 0.4223(5) 0.2747(3) 0.0541(3) 0.0495(10) Uani 1 1 d . . . . .
H12 H 0.435627 0.199070 0.061012 0.048(12) Uiso 1 1 calc R . . . .
C13 C 0.3171(5) 0.3137(4) 0.0032(3) 0.0561(11) Uani 1 1 d . . . . .
H13 H 0.259837 0.264581 -0.025460 0.057(14) Uiso 1 1 calc R . . . .
C14 C 0.2977(4) 0.4265(4) -0.0047(3) 0.0531(10) Uani 1 1 d . . . . .
H14 H 0.226529 0.454505 -0.037817 0.052(13) Uiso 1 1 calc R . . . .
C15 C 0.3859(4) 0.4961(3) 0.0373(2) 0.0415(8) Uani 1 1 d . . . . .
H15 H 0.372638 0.572000 0.032280 0.057(13) Uiso 1 1 calc R . . . .
N2 N 0.6310(3) 0.6584(2) 0.02739(17) 0.0327(5) Uani 1 1 d . . . . .
C21 C 0.7048(4) 0.6291(3) -0.0433(3) 0.0433(9) Uani 1 1 d . . . . .
H21 H 0.755525 0.564791 -0.040050 0.050(12) Uiso 1 1 calc R . . . .
C22 C 0.7083(5) 0.6912(4) -0.1210(3) 0.0515(10) Uani 1 1 d . . . . .
H22 H 0.760726 0.668755 -0.169152 0.067(16) Uiso 1 1 calc R . . . .
C23 C 0.6337(5) 0.7859(3) -0.1264(3) 0.0513(10) Uani 1 1 d . . . . .
H23 H 0.635906 0.829325 -0.177801 0.050(12) Uiso 1 1 calc R . . . .
C24 C 0.5559(5) 0.8156(3) -0.0549(3) 0.0497(10) Uani 1 1 d . . . . .
H24 H 0.504027 0.879404 -0.057377 0.057(13) Uiso 1 1 calc R . . . .
C25 C 0.5548(4) 0.7507(3) 0.0206(3) 0.0413(8) Uani 1 1 d . . . . .
H25 H 0.500260 0.770710 0.068391 0.033(10) Uiso 1 1 calc R . . . .
N3 N 0.7468(3) 0.6724(3) 0.2122(2) 0.0427(8) Uani 1 1 d . . . . .
C31 C 0.8382(5) 0.6293(5) 0.2681(3) 0.0591(12) Uani 1 1 d . . . . .
H31 H 0.845136 0.552889 0.273790 0.049(13) Uiso 1 1 calc R . . . .
C32 C 0.9220(6) 0.6969(7) 0.3171(4) 0.084(2) Uani 1 1 d . . . . .
H32 H 0.985232 0.666164 0.355334 0.16(3) Uiso 1 1 calc R . . . .
C33 C 0.9117(6) 0.8103(7) 0.3091(5) 0.094(2) Uani 1 1 d . . . . .
H33 H 0.967224 0.856816 0.341907 0.14(3) Uiso 1 1 calc R . . . .
C34 C 0.8201(7) 0.8519(5) 0.2533(4) 0.0804(19) Uani 1 1 d . . . . .
H34 H 0.812159 0.928071 0.246512 0.09(2) Uiso 1 1 calc R . . . .
C35 C 0.7381(5) 0.7826(4) 0.2060(3) 0.0572(12) Uani 1 1 d . . . . .
H35 H 0.674061 0.813166 0.168271 0.065(16) 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 O2 2.007(3) . ?
RH1 O1 2.013(2) . ?
RH1 N1 2.046(3) . ?
RH1 N3 2.055(3) . ?
RH1 N2 2.069(3) . ?
RH1 CL1 2.3421(10) . ?
O1 C1 1.282(5) . ?
O2 C2 1.297(5) . ?
C1 O1A 1.200(5) . ?
C1 C2 1.565(6) . ?
C2 O2A 1.211(5) . ?
N1 C15 1.337(5) . ?
N1 C11 1.353(4) . ?
C11 C12 1.383(5) . ?
C12 C13 1.381(7) . ?
C13 C14 1.383(6) . ?
C14 C15 1.371(6) . ?
N2 C21 1.336(5) . ?
N2 C25 1.355(5) . ?
C21 C22 1.384(6) . ?
C22 C23 1.369(6) . ?
C23 C24 1.371(6) . ?
C24 C25 1.373(6) . ?
N3 C35 1.338(5) . ?
N3 C31 1.343(6) . ?
C31 C32 1.381(7) . ?
C32 C33 1.380(9) . ?
C33 C34 1.336(10) . ?
C34 C35 1.369(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 RH1 O1 83.29(11) . . ?
O2 RH1 N1 88.29(11) . . ?
O1 RH1 N1 88.86(11) . . ?
O2 RH1 N3 89.43(13) . . ?
O1 RH1 N3 87.56(13) . . ?
N1 RH1 N3 175.96(14) . . ?
O2 RH1 N2 93.07(11) . . ?
O1 RH1 N2 176.26(13) . . ?
N1 RH1 N2 90.19(11) . . ?
N3 RH1 N2 93.27(13) . . ?
O2 RH1 CL1 174.25(8) . . ?
O1 RH1 CL1 90.96(8) . . ?
N1 RH1 CL1 91.67(9) . . ?
N3 RH1 CL1 90.27(10) . . ?
N2 RH1 CL1 92.68(9) . . ?
C1 O1 RH1 113.2(2) . . ?
C2 O2 RH1 112.6(2) . . ?
O1A C1 O1 124.1(4) . . ?
O1A C1 C2 120.7(4) . . ?
O1 C1 C2 115.2(3) . . ?
O2A C2 O2 123.5(4) . . ?
O2A C2 C1 121.0(4) . . ?
O2 C2 C1 115.5(3) . . ?
C15 N1 C11 118.7(3) . . ?
C15 N1 RH1 121.6(2) . . ?
C11 N1 RH1 119.7(2) . . ?
N1 C11 C12 121.3(4) . . ?
C13 C12 C11 119.1(4) . . ?
C12 C13 C14 119.4(4) . . ?
C15 C14 C13 118.4(4) . . ?
N1 C15 C14 123.0(3) . . ?
C21 N2 C25 118.1(3) . . ?
C21 N2 RH1 123.4(2) . . ?
C25 N2 RH1 118.5(2) . . ?
N2 C21 C22 122.2(4) . . ?
C23 C22 C21 119.3(4) . . ?
C22 C23 C24 118.9(4) . . ?
C23 C24 C25 119.7(4) . . ?
N2 C25 C24 121.8(4) . . ?
C35 N3 C31 118.3(4) . . ?
C35 N3 RH1 122.9(3) . . ?
C31 N3 RH1 118.7(3) . . ?
N3 C31 C32 120.8(6) . . ?
C33 C32 C31 119.8(6) . . ?
C34 C33 C32 118.6(5) . . ?
C33 C34 C35 120.1(6) . . ?
N3 C35 C34 122.3(5) . . ?

_refine_diff_density_max         1.592
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_h
_database_code_depnum_ccdc_archive 'CCDC 1859074'
_audit_update_record             
;
2018-10-27 deposited with the CCDC.
2018-11-07 downloaded from the CCDC.
;

_audit_creation_date             2018-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C15 H19 Cl N3 O2 Rh, 2(Cl O4), H2 O'
_chemical_formula_sum            'C15 H21 Cl3 N3 O11 Rh'
_chemical_formula_weight         628.61
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9296(11)
_cell_length_b                   11.0733(14)
_cell_length_c                   12.0046(15)
_cell_angle_alpha                105.068(4)
_cell_angle_beta                 103.546(4)
_cell_angle_gamma                104.836(4)
_cell_volume                     1166.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5125
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      2.23
_cell_measurement_theta_min      29.25
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_correction_T_min  0.8571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23552
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         30.682
_diffrn_reflns_theta_min         1.856
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5623
_reflns_number_total             7206
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         2.691
_refine_diff_density_min         -1.988
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         7206
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+1.6696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Restrained distances
 H1WA-H1WB
 1.65 with sigma of 0.05
 H2A-H2B
 1.65 with sigma of 0.05
 H1A-H1B
 1.65 with sigma of 0.05
3.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B), O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.31060(3) 0.76587(3) 0.21256(2) 0.01258(8) Uani 1 1 d . . . . .
Cl10 Cl 0.53083(9) 0.93624(9) 0.30619(8) 0.02230(19) Uani 1 1 d . . . . .
O1 O 0.1128(3) 0.6086(2) 0.1222(2) 0.0162(5) Uani 1 1 d . . . . .
H1A H 0.0404 0.6220 0.1445 0.019 Uiso 1 1 d DR . . . .
H1B H 0.1220 0.5344 0.1266 0.019 Uiso 1 1 d DR . . . .
O2 O 0.4071(3) 0.6333(3) 0.1406(2) 0.0210(5) Uani 1 1 d . . . . .
H2A H 0.3923 0.5624 0.1675 0.025 Uiso 1 1 d DR . . . .
H2B H 0.4903 0.6567 0.1231 0.025 Uiso 1 1 d DR . . . .
N1 N 0.2904(3) 0.8176(3) 0.0586(3) 0.0169(6) Uani 1 1 d . . . . .
N2 N 0.3389(3) 0.7102(3) 0.3647(3) 0.0167(6) Uani 1 1 d . . . . .
N3 N 0.2013(3) 0.8857(3) 0.2708(3) 0.0160(6) Uani 1 1 d . . . . .
C11 C 0.2476(4) 0.7213(4) -0.0504(3) 0.0221(7) Uani 1 1 d . . . . .
H11 H 0.2232 0.6312 -0.0542 0.026 Uiso 1 1 calc R . . . .
C12 C 0.2380(5) 0.7497(5) -0.1570(4) 0.0308(9) Uani 1 1 d . . . . .
H12 H 0.2070 0.6801 -0.2330 0.037 Uiso 1 1 calc R . . . .
C13 C 0.2742(5) 0.8800(5) -0.1514(4) 0.0324(10) Uani 1 1 d . . . . .
H13 H 0.2700 0.9017 -0.2234 0.039 Uiso 1 1 calc R . . . .
C14 C 0.3164(4) 0.9782(5) -0.0404(4) 0.0278(9) Uani 1 1 d . . . . .
H14 H 0.3407 1.0688 -0.0351 0.033 Uiso 1 1 calc R . . . .
C15 C 0.3232(4) 0.9447(4) 0.0629(4) 0.0218(7) Uani 1 1 d . . . . .
H15 H 0.3518 1.0132 0.1393 0.026 Uiso 1 1 calc R . . . .
C21 C 0.2270(4) 0.6765(4) 0.4091(3) 0.0230(8) Uani 1 1 d . . . . .
H21 H 0.1341 0.6806 0.3702 0.028 Uiso 1 1 calc R . . . .
C22 C 0.2444(5) 0.6363(5) 0.5096(4) 0.0308(9) Uani 1 1 d . . . . .
H22 H 0.1639 0.6122 0.5386 0.037 Uiso 1 1 calc R . . . .
C23 C 0.3798(5) 0.6313(5) 0.5680(4) 0.0312(9) Uani 1 1 d . . . . .
H23 H 0.3938 0.6046 0.6377 0.037 Uiso 1 1 calc R . . . .
C24 C 0.4938(4) 0.6661(4) 0.5224(4) 0.0278(9) Uani 1 1 d . . . . .
H24 H 0.5880 0.6640 0.5608 0.033 Uiso 1 1 calc R . . . .
C25 C 0.4702(4) 0.7038(4) 0.4209(3) 0.0218(7) Uani 1 1 d . . . . .
H25 H 0.5489 0.7260 0.3894 0.026 Uiso 1 1 calc R . . . .
C31 C 0.0797(4) 0.8860(4) 0.1908(3) 0.0185(7) Uani 1 1 d . . . . .
H31 H 0.0476 0.8294 0.1083 0.022 Uiso 1 1 calc R . . . .
C32 C 0.0018(4) 0.9668(4) 0.2271(4) 0.0274(8) Uani 1 1 d . . . . .
H32 H -0.0821 0.9670 0.1697 0.033 Uiso 1 1 calc R . . . .
C33 C 0.0465(5) 1.0475(5) 0.3475(4) 0.0336(10) Uani 1 1 d . . . . .
H33 H -0.0058 1.1041 0.3738 0.040 Uiso 1 1 calc R . . . .
C34 C 0.1681(5) 1.0444(4) 0.4289(4) 0.0300(9) Uani 1 1 d . . . . .
H34 H 0.1987 1.0971 0.5125 0.036 Uiso 1 1 calc R . . . .
C35 C 0.2453(4) 0.9647(4) 0.3887(3) 0.0223(7) Uani 1 1 d . . . . .
H35 H 0.3308 0.9651 0.4448 0.027 Uiso 1 1 calc R . . . .
Cl1 Cl 0.20061(10) 0.31824(9) 0.17653(8) 0.02254(19) Uani 1 1 d . . . . .
O11 O 0.1088(3) 0.3606(3) 0.0919(3) 0.0354(7) Uani 1 1 d . . . . .
O12 O 0.3528(3) 0.4006(4) 0.2068(3) 0.0414(8) Uani 1 1 d . . . . .
O13 O 0.1612(4) 0.3353(4) 0.2848(3) 0.0536(10) Uani 1 1 d . . . . .
O14 O 0.1817(4) 0.1835(3) 0.1185(4) 0.0480(9) Uani 1 1 d . . . . .
O1W O 0.6038(4) 0.6957(4) 0.0370(4) 0.0533(10) Uani 1 1 d . . . . .
H1WA H 0.5871 0.6523 -0.0524 0.064 Uiso 1 1 d DR . . . .
H1WB H 0.7008 0.6781 0.0548 0.064 Uiso 1 1 d DR . . . .
Cl2 Cl 0.20092(14) 0.37990(14) 0.73156(12) 0.0468(3) Uani 1 1 d . . . . .
O21 O 0.1475(3) 0.3831(3) 0.8337(3) 0.0342(7) Uani 1 1 d . . . . .
O22 O 0.3473(4) 0.4705(5) 0.7728(5) 0.0712(15) Uani 1 1 d . . . . .
O23 O 0.1151(5) 0.4367(7) 0.6548(5) 0.105(2) Uani 1 1 d . . . . .
O24 O 0.1849(15) 0.2571(6) 0.6725(9) 0.241(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 Cl10 2.2887(9) . ?
Rh1 O1 2.082(2) . ?
Rh1 O2 2.066(2) . ?
Rh1 N1 2.054(3) . ?
Rh1 N2 2.057(3) . ?
Rh1 N3 2.009(3) . ?
N1 C11 1.346(5) . ?
N1 C15 1.345(5) . ?
N2 C21 1.351(4) . ?
N2 C25 1.349(4) . ?
N3 C31 1.357(4) . ?
N3 C35 1.353(4) . ?
C11 C12 1.383(5) . ?
C12 C13 1.374(7) . ?
C13 C14 1.373(7) . ?
C14 C15 1.377(5) . ?
C21 C22 1.379(5) . ?
C22 C23 1.385(6) . ?
C23 C24 1.381(6) . ?
C24 C25 1.376(5) . ?
C31 C32 1.377(5) . ?
C32 C33 1.382(6) . ?
C33 C34 1.379(6) . ?
C34 C35 1.377(6) . ?
Cl1 O11 1.454(3) . ?
Cl1 O12 1.453(3) . ?
Cl1 O13 1.424(3) . ?
Cl1 O14 1.415(3) . ?
Cl2 O21 1.442(3) . ?
Cl2 O22 1.422(4) . ?
Cl2 O23 1.476(5) . ?
Cl2 O24 1.309(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Rh1 Cl10 177.98(7) . . ?
O2 Rh1 Cl10 92.95(8) . . ?
O2 Rh1 O1 85.45(10) . . ?
N1 Rh1 Cl10 89.03(9) . . ?
N1 Rh1 O1 89.68(11) . . ?
N1 Rh1 O2 88.03(11) . . ?
N1 Rh1 N2 177.09(12) . . ?
N2 Rh1 Cl10 90.14(9) . . ?
N2 Rh1 O1 91.07(11) . . ?
N2 Rh1 O2 89.22(11) . . ?
N3 Rh1 Cl10 91.32(9) . . ?
N3 Rh1 O1 90.24(11) . . ?
N3 Rh1 O2 175.21(11) . . ?
N3 Rh1 N1 89.86(12) . . ?
N3 Rh1 N2 92.95(12) . . ?
C11 N1 Rh1 118.9(2) . . ?
C15 N1 Rh1 122.4(3) . . ?
C15 N1 C11 118.6(3) . . ?
C21 N2 Rh1 121.3(2) . . ?
C25 N2 Rh1 120.1(2) . . ?
C25 N2 C21 118.5(3) . . ?
C31 N3 Rh1 119.4(2) . . ?
C35 N3 Rh1 121.3(2) . . ?
C35 N3 C31 119.3(3) . . ?
N1 C11 C12 121.9(4) . . ?
C13 C12 C11 119.1(4) . . ?
C14 C13 C12 119.1(4) . . ?
C13 C14 C15 119.6(4) . . ?
N1 C15 C14 121.7(4) . . ?
N2 C21 C22 121.6(3) . . ?
C21 C22 C23 119.8(4) . . ?
C24 C23 C22 118.3(3) . . ?
C25 C24 C23 119.6(4) . . ?
N2 C25 C24 122.1(4) . . ?
N3 C31 C32 121.2(3) . . ?
C31 C32 C33 119.7(4) . . ?
C34 C33 C32 118.9(4) . . ?
C35 C34 C33 119.9(4) . . ?
N3 C35 C34 121.1(4) . . ?
O12 Cl1 O11 108.03(19) . . ?
O13 Cl1 O11 110.0(2) . . ?
O13 Cl1 O12 109.2(2) . . ?
O14 Cl1 O11 108.4(2) . . ?
O14 Cl1 O12 110.1(2) . . ?
O14 Cl1 O13 111.1(2) . . ?
O21 Cl2 O23 107.0(3) . . ?
O22 Cl2 O21 109.5(3) . . ?
O22 Cl2 O23 104.0(3) . . ?
O24 Cl2 O21 109.2(3) . . ?
O24 Cl2 O22 114.8(6) . . ?
O24 Cl2 O23 112.0(7) . . ?

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 N1 C11 C12 -177.1(3) . . . . ?
Rh1 N1 C15 C14 176.6(3) . . . . ?
Rh1 N2 C21 C22 178.6(3) . . . . ?
Rh1 N2 C25 C24 -179.5(3) . . . . ?
Rh1 N3 C31 C32 -179.9(3) . . . . ?
Rh1 N3 C35 C34 -178.5(3) . . . . ?
N1 C11 C12 C13 0.4(6) . . . . ?
N2 C21 C22 C23 0.7(7) . . . . ?
N3 C31 C32 C33 -1.2(6) . . . . ?
C11 N1 C15 C14 -1.1(5) . . . . ?
C11 C12 C13 C14 -1.1(6) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C13 C14 C15 N1 0.4(6) . . . . ?
C15 N1 C11 C12 0.7(5) . . . . ?
C21 N2 C25 C24 -1.0(6) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C22 C23 C24 C25 -0.3(7) . . . . ?
C23 C24 C25 N2 1.1(7) . . . . ?
C25 N2 C21 C22 0.0(6) . . . . ?
C31 N3 C35 C34 0.4(6) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C32 C33 C34 C35 1.9(7) . . . . ?
C33 C34 C35 N3 -2.0(6) . . . . ?
C35 N3 C31 C32 1.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
