# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20191015_1a_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1961904'
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H16 N2'
_chemical_formula_weight         272.34

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'

_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                   17.2098(16)
_cell_length_b                   7.3662(7)
_cell_length_c                   22.672(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2874.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    289(2)
_cell_measurement_reflns_used    2142
_cell_measurement_theta_min      3.50
_cell_measurement_theta_max      23.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      289(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17505
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.139
_diffrn_reflns_theta_max         20.795
_diffrn_reflns_theta_full        20.795
_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             1501
_reflns_number_gt                1105
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0932P)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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.044(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1501
_refine_ls_number_parameters     193
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_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
N001 N 0.60228(14) 0.5346(3) 0.77082(12) 0.0433(8) Uani 1 1 d . U . . .
N002 N 0.84103(15) 0.5240(4) 0.74709(14) 0.0485(8) Uani 1 1 d . U . . .
C003 C 0.71470(18) 0.5514(4) 0.69879(13) 0.0390(9) Uani 1 1 d . U . . .
C004 C 0.6967(2) 0.6713(5) 0.59628(16) 0.0542(10) Uani 1 1 d . U . . .
H004 H 0.7360 0.7555 0.6032 0.065 Uiso 1 1 calc R U . . .
C005 C 0.67342(18) 0.5553(4) 0.64118(14) 0.0405(9) Uani 1 1 d . U . . .
C006 C 0.67963(18) 0.5309(4) 0.75453(14) 0.0375(8) Uani 1 1 d . U . . .
C007 C 0.72575(19) 0.4969(4) 0.80468(14) 0.0398(9) Uani 1 1 d . U . . .
C008 C 0.53935(19) 0.6275(5) 0.73974(16) 0.0568(10) Uani 1 1 d . U . . .
H00A H 0.5601 0.6912 0.7063 0.085 Uiso 1 1 calc R U . . .
H00B H 0.5148 0.7124 0.7659 0.085 Uiso 1 1 calc R U . . .
H00C H 0.5019 0.5399 0.7266 0.085 Uiso 1 1 calc R U . . .
C009 C 0.79483(19) 0.5468(4) 0.69999(15) 0.0458(10) Uani 1 1 d . U . . .
H009 H 0.8198 0.5612 0.6639 0.055 Uiso 1 1 calc R U . . .
C00A C 0.61390(19) 0.4312(4) 0.62871(16) 0.0502(9) Uani 1 1 d . U . . .
H00D H 0.5973 0.3517 0.6580 0.060 Uiso 1 1 calc R U . . .
C00B C 0.5980(2) 0.4955(4) 0.83071(15) 0.0458(9) Uani 1 1 d . U . . .
C00C C 0.6620(2) 0.6629(6) 0.54107(17) 0.0671(12) Uani 1 1 d . U . . .
H00E H 0.6782 0.7410 0.5113 0.081 Uiso 1 1 calc R U . . .
C00D C 0.6731(2) 0.4715(4) 0.85375(15) 0.0455(9) Uani 1 1 d . U . . .
C00E C 0.80683(19) 0.4973(4) 0.79953(15) 0.0424(9) Uani 1 1 d . U . . .
C00F C 0.5795(2) 0.4249(5) 0.57371(17) 0.0630(11) Uani 1 1 d . U . . .
H00F H 0.5399 0.3423 0.5663 0.076 Uiso 1 1 calc R U . . .
C00G C 0.6815(3) 0.4324(5) 0.91374(16) 0.0636(11) Uani 1 1 d . U . . .
H00G H 0.7306 0.4179 0.9302 0.076 Uiso 1 1 calc R U . . .
C00H C 0.8592(2) 0.4693(5) 0.85149(15) 0.0587(11) Uani 1 1 d . U . . .
H00H H 0.8493 0.3523 0.8685 0.088 Uiso 1 1 calc R U . . .
H00I H 0.8495 0.5620 0.8803 0.088 Uiso 1 1 calc R U . . .
H00J H 0.9124 0.4758 0.8389 0.088 Uiso 1 1 calc R U . . .
C00I C 0.5315(2) 0.4798(5) 0.86563(18) 0.0630(11) Uani 1 1 d . U . . .
H00K H 0.4821 0.4967 0.8500 0.076 Uiso 1 1 calc R U . . .
C00J C 0.6162(3) 0.4158(6) 0.94803(18) 0.0763(13) Uani 1 1 d . U . . .
H00L H 0.6215 0.3893 0.9879 0.092 Uiso 1 1 calc R U . . .
C00K C 0.6038(2) 0.5402(6) 0.53020(18) 0.0706(12) Uani 1 1 d . U . . .
H00M H 0.5809 0.5354 0.4931 0.085 Uiso 1 1 calc R U . . .
C00L C 0.5423(3) 0.4379(6) 0.92445(19) 0.0775(13) Uani 1 1 d . U . . .
H00N H 0.4992 0.4241 0.9488 0.093 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
N001 C006 1.382(4) . ?
N001 C00B 1.390(4) . ?
N001 C008 1.462(4) . ?
N002 C00E 1.341(4) . ?
N002 C009 1.342(4) . ?
C003 C009 1.380(4) . ?
C003 C006 1.408(4) . ?
C003 C005 1.487(4) . ?
C004 C005 1.389(4) . ?
C004 C00C 1.389(5) . ?
C004 H004 0.9300 . ?
C005 C00A 1.402(5) . ?
C006 C007 1.409(4) . ?
C007 C00E 1.400(5) . ?
C007 C00D 1.447(5) . ?
C008 H00A 0.9600 . ?
C008 H00B 0.9600 . ?
C008 H00C 0.9600 . ?
C009 H009 0.9300 . ?
C00A C00F 1.381(5) . ?
C00A H00D 0.9300 . ?
C00B C00I 1.395(5) . ?
C00B C00D 1.406(5) . ?
C00C C00K 1.370(6) . ?
C00C H00E 0.9300 . ?
C00D C00G 1.398(5) . ?
C00E C00H 1.498(4) . ?
C00F C00K 1.367(5) . ?
C00F H00F 0.9300 . ?
C00G C00J 1.372(6) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9600 . ?
C00H H00I 0.9600 . ?
C00H H00J 0.9600 . ?
C00I C00L 1.381(5) . ?
C00I H00K 0.9300 . ?
C00J C00L 1.388(6) . ?
C00J H00L 0.9300 . ?
C00K H00M 0.9300 . ?
C00L H00N 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
C006 N001 C00B 108.0(3) . . ?
C006 N001 C008 126.5(3) . . ?
C00B N001 C008 121.9(3) . . ?
C00E N002 C009 117.6(3) . . ?
C009 C003 C006 114.1(3) . . ?
C009 C003 C005 119.7(3) . . ?
C006 C003 C005 125.8(3) . . ?
C005 C004 C00C 120.6(4) . . ?
C005 C004 H004 119.7 . . ?
C00C C004 H004 119.7 . . ?
C004 C005 C00A 117.7(3) . . ?
C004 C005 C003 121.2(3) . . ?
C00A C005 C003 120.9(3) . . ?
N001 C006 C003 130.6(3) . . ?
N001 C006 C007 109.3(3) . . ?
C003 C006 C007 120.1(3) . . ?
C00E C007 C006 119.6(3) . . ?
C00E C007 C00D 133.5(3) . . ?
C006 C007 C00D 106.9(3) . . ?
N001 C008 H00A 109.5 . . ?
N001 C008 H00B 109.5 . . ?
H00A C008 H00B 109.5 . . ?
N001 C008 H00C 109.5 . . ?
H00A C008 H00C 109.5 . . ?
H00B C008 H00C 109.5 . . ?
N002 C009 C003 127.7(3) . . ?
N002 C009 H009 116.2 . . ?
C003 C009 H009 116.2 . . ?
C00F C00A C005 121.1(3) . . ?
C00F C00A H00D 119.4 . . ?
C005 C00A H00D 119.4 . . ?
N001 C00B C00I 128.0(3) . . ?
N001 C00B C00D 109.9(3) . . ?
C00I C00B C00D 122.2(3) . . ?
C00K C00C C004 120.4(4) . . ?
C00K C00C H00E 119.8 . . ?
C004 C00C H00E 119.8 . . ?
C00G C00D C00B 118.8(3) . . ?
C00G C00D C007 135.2(3) . . ?
C00B C00D C007 105.9(3) . . ?
N002 C00E C007 120.8(3) . . ?
N002 C00E C00H 117.0(3) . . ?
C007 C00E C00H 122.3(3) . . ?
C00K C00F C00A 120.0(4) . . ?
C00K C00F H00F 120.0 . . ?
C00A C00F H00F 120.0 . . ?
C00J C00G C00D 119.0(4) . . ?
C00J C00G H00G 120.5 . . ?
C00D C00G H00G 120.5 . . ?
C00E C00H H00H 109.5 . . ?
C00E C00H H00I 109.5 . . ?
H00H C00H H00I 109.5 . . ?
C00E C00H H00J 109.5 . . ?
H00H C00H H00J 109.5 . . ?
H00I C00H H00J 109.5 . . ?
C00L C00I C00B 117.1(4) . . ?
C00L C00I H00K 121.4 . . ?
C00B C00I H00K 121.4 . . ?
C00G C00J C00L 121.4(4) . . ?
C00G C00J H00L 119.3 . . ?
C00L C00J H00L 119.3 . . ?
C00F C00K C00C 120.2(4) . . ?
C00F C00K H00M 119.9 . . ?
C00C C00K H00M 119.9 . . ?
C00I C00L C00J 121.4(4) . . ?
C00I C00L H00N 119.3 . . ?
C00J C00L H00N 119.3 . . ?

_refine_diff_density_max         0.886
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.529



####################################################################### 
# 
# 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_20200817_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2023824'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Yang'
;Shenyang Normal University
China
;
_audit_update_record             
;
2020-08-18 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H28 Cl N2 O Rh'
_chemical_formula_weight         474.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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                   18.1856(5)
_cell_length_b                   7.4674(2)
_cell_length_c                   16.2260(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.4480(10)
_cell_angle_gamma                90
_cell_volume                     2050.89(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      4.97
_cell_measurement_theta_max      68.39

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    8.033
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19283
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.473
_diffrn_reflns_theta_max         68.434
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3727
_reflns_number_gt                3604
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0157P)²+1.2969P] 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         3727
_refine_ls_number_parameters     252
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0434
_refine_ls_wR_factor_gt          0.0430
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.012
_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 0.21549(2) 0.38277(2) 0.19770(2) 0.01828(5) Uani 1 1 d . U . . .
O1 O 0.08149(7) 0.44338(18) 0.27258(8) 0.0290(3) Uani 1 1 d . U . . .
N1 N 0.38062(9) 0.5399(2) 0.31371(10) 0.0274(3) Uani 1 1 d . U . . .
Cl1 Cl 0.19759(3) 0.66900(6) 0.12602(3) 0.03735(11) Uani 1 1 d . U . . .
C1 C 0.35486(10) 0.6430(2) 0.43247(12) 0.0243(3) Uani 1 1 d . U . . .
C2 C 0.37513(11) 0.7286(3) 0.51454(12) 0.0318(4) Uani 1 1 d . U . . .
H2 H 0.3375 0.7415 0.5421 0.038 Uiso 1 1 calc R U . . .
N2 N 0.16210(8) 0.46841(19) 0.28564(9) 0.0219(3) Uani 1 1 d . U . . .
C3 C 0.45127(13) 0.7943(3) 0.55483(14) 0.0402(5) Uani 1 1 d . U . . .
H3 H 0.4653 0.8530 0.6104 0.048 Uiso 1 1 calc R U . . .
C4 C 0.50781(13) 0.7765(3) 0.51602(15) 0.0430(5) Uani 1 1 d . U . . .
H4 H 0.5595 0.8226 0.5455 0.052 Uiso 1 1 calc R U . . .
C5 C 0.48949(12) 0.6931(3) 0.43555(14) 0.0377(5) Uani 1 1 d . U . . .
H5 H 0.5278 0.6800 0.4089 0.045 Uiso 1 1 calc R U . . .
C6 C 0.41323(11) 0.6286(2) 0.39448(12) 0.0279(4) Uani 1 1 d . U . . .
C7 C 0.42088(12) 0.5234(3) 0.25214(14) 0.0406(5) Uani 1 1 d . U . . .
H7A H 0.3831 0.4866 0.1942 0.061 Uiso 1 1 calc R U . . .
H7B H 0.4628 0.4334 0.2739 0.061 Uiso 1 1 calc R U . . .
H7C H 0.4441 0.6391 0.2466 0.061 Uiso 1 1 calc R U . . .
C8 C 0.28592(10) 0.5575(2) 0.37008(11) 0.0214(3) Uani 1 1 d . U . . .
C9 C 0.30427(10) 0.4944(2) 0.29864(11) 0.0225(3) Uani 1 1 d . U . . .
C10 C 0.20474(10) 0.5464(2) 0.35960(11) 0.0210(3) Uani 1 1 d . U . . .
C11 C 0.17260(11) 0.6251(2) 0.42407(12) 0.0294(4) Uani 1 1 d . U . . .
H11A H 0.1926 0.5575 0.4796 0.044 Uiso 1 1 calc R U . . .
H11B H 0.1148 0.6191 0.3995 0.044 Uiso 1 1 calc R U . . .
H11C H 0.1893 0.7504 0.4354 0.044 Uiso 1 1 calc R U . . .
C12 C 0.03387(12) 0.5429(3) 0.19708(14) 0.0414(5) Uani 1 1 d . U . . .
H12A H -0.0216 0.5082 0.1810 0.062 Uiso 1 1 calc R U . . .
H12B H 0.0508 0.5180 0.1474 0.062 Uiso 1 1 calc R U . . .
H12C H 0.0396 0.6711 0.2108 0.062 Uiso 1 1 calc R U . . .
C13 C 0.13635(10) 0.1507(2) 0.13400(12) 0.0255(4) Uani 1 1 d . U . . .
C14 C 0.16020(10) 0.2325(2) 0.07034(11) 0.0241(3) Uani 1 1 d . U . . .
C15 C 0.24615(10) 0.2282(2) 0.10164(11) 0.0250(4) Uani 1 1 d . U . . .
C16 C 0.27343(11) 0.1356(2) 0.18395(12) 0.0268(4) Uani 1 1 d . U . . .
C17 C 0.20688(11) 0.0988(2) 0.20822(12) 0.0268(4) Uani 1 1 d . U . . .
C18 C 0.05371(13) 0.1131(3) 0.12757(16) 0.0420(5) Uani 1 1 d . U . . .
H18A H 0.0426 -0.0150 0.1170 0.063 Uiso 1 1 calc R U . . .
H18B H 0.0167 0.1820 0.0785 0.063 Uiso 1 1 calc R U . . .
H18C H 0.0477 0.1477 0.1830 0.063 Uiso 1 1 calc R U . . .
C19 C 0.10846(12) 0.3133(3) -0.01536(13) 0.0366(4) Uani 1 1 d . U . . .
H19A H 0.1125 0.2432 -0.0646 0.055 Uiso 1 1 calc R U . . .
H19B H 0.1253 0.4367 -0.0191 0.055 Uiso 1 1 calc R U . . .
H19C H 0.0536 0.3132 -0.0187 0.055 Uiso 1 1 calc R U . . .
C20 C 0.29253(12) 0.2890(3) 0.04681(13) 0.0376(5) Uani 1 1 d . U . . .
H20A H 0.2808 0.2106 -0.0049 0.056 Uiso 1 1 calc R U . . .
H20B H 0.3491 0.2835 0.0825 0.056 Uiso 1 1 calc R U . . .
H20C H 0.2779 0.4124 0.0271 0.056 Uiso 1 1 calc R U . . .
C21 C 0.35593(12) 0.0732(3) 0.23479(15) 0.0450(5) Uani 1 1 d . U . . .
H21A H 0.3595 -0.0561 0.2264 0.067 Uiso 1 1 calc R U . . .
H21B H 0.3695 0.0989 0.2979 0.067 Uiso 1 1 calc R U . . .
H21C H 0.3928 0.1359 0.2133 0.067 Uiso 1 1 calc R U . . .
C22 C 0.20710(15) 0.0008(3) 0.28832(14) 0.0421(5) Uani 1 1 d . U . . .
H22A H 0.1975 -0.1268 0.2744 0.063 Uiso 1 1 calc R U . . .
H22B H 0.1655 0.0488 0.3070 0.063 Uiso 1 1 calc R U . . .
H22C H 0.2585 0.0159 0.3363 0.063 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 C9 2.0126(17) . ?
Rh1 N2 2.0978(13) . ?
Rh1 C17 2.1377(17) . ?
Rh1 C15 2.1700(16) . ?
Rh1 C16 2.1768(16) . ?
Rh1 C14 2.2408(16) . ?
Rh1 C13 2.2484(17) . ?
Rh1 Cl1 2.3980(4) . ?
O1 N2 1.4146(17) . ?
O1 C12 1.424(2) . ?
N1 C9 1.362(2) . ?
N1 C6 1.393(2) . ?
N1 C7 1.444(2) . ?
C1 C2 1.400(3) . ?
C1 C6 1.413(3) . ?
C1 C8 1.441(2) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
N2 C10 1.304(2) . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.400(2) . ?
C8 C10 1.425(2) . ?
C10 C11 1.493(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.399(3) . ?
C13 C17 1.455(3) . ?
C13 C18 1.494(3) . ?
C14 C15 1.457(2) . ?
C14 C19 1.492(3) . ?
C15 C16 1.422(3) . ?
C15 C20 1.503(3) . ?
C16 C17 1.430(3) . ?
C16 C21 1.498(3) . ?
C17 C22 1.490(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Rh1 N2 75.72(6) . . ?
C9 Rh1 C17 113.98(7) . . ?
N2 Rh1 C17 100.51(6) . . ?
C9 Rh1 C15 117.69(7) . . ?
N2 Rh1 C15 162.78(6) . . ?
C17 Rh1 C15 64.87(7) . . ?
C9 Rh1 C16 99.23(7) . . ?
N2 Rh1 C16 133.63(6) . . ?
C17 Rh1 C16 38.69(7) . . ?
C15 Rh1 C16 38.20(7) . . ?
C9 Rh1 C14 156.05(7) . . ?
N2 Rh1 C14 128.07(6) . . ?
C17 Rh1 C14 63.62(7) . . ?
C15 Rh1 C14 38.53(6) . . ?
C16 Rh1 C14 63.37(6) . . ?
C9 Rh1 C13 151.84(7) . . ?
N2 Rh1 C13 99.79(6) . . ?
C17 Rh1 C13 38.63(7) . . ?
C15 Rh1 C13 63.20(6) . . ?
C16 Rh1 C13 63.37(7) . . ?
C14 Rh1 C13 36.30(6) . . ?
C9 Rh1 Cl1 87.23(5) . . ?
N2 Rh1 Cl1 92.51(4) . . ?
C17 Rh1 Cl1 157.21(5) . . ?
C15 Rh1 Cl1 98.66(5) . . ?
C16 Rh1 Cl1 133.70(5) . . ?
C14 Rh1 Cl1 93.63(5) . . ?
C13 Rh1 Cl1 120.90(5) . . ?
N2 O1 C12 109.32(13) . . ?
C9 N1 C6 110.05(14) . . ?
C9 N1 C7 126.61(15) . . ?
C6 N1 C7 122.86(15) . . ?
C2 C1 C6 118.11(17) . . ?
C2 C1 C8 136.86(17) . . ?
C6 C1 C8 105.03(15) . . ?
C3 C2 C1 118.70(18) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C10 N2 O1 115.59(13) . . ?
C10 N2 Rh1 119.65(11) . . ?
O1 N2 Rh1 124.74(10) . . ?
C2 C3 C4 121.83(19) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 120.65(19) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 117.82(19) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C5 C6 N1 128.62(17) . . ?
C5 C6 C1 122.87(17) . . ?
N1 C6 C1 108.50(15) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C10 115.57(15) . . ?
C9 C8 C1 108.73(15) . . ?
C10 C8 C1 134.98(15) . . ?
N1 C9 C8 107.67(14) . . ?
N1 C9 Rh1 135.33(13) . . ?
C8 C9 Rh1 116.75(12) . . ?
N2 C10 C8 112.17(14) . . ?
N2 C10 C11 124.56(15) . . ?
C8 C10 C11 123.18(15) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 108.08(15) . . ?
C14 C13 C18 127.29(17) . . ?
C17 C13 C18 124.58(17) . . ?
C14 C13 Rh1 71.55(10) . . ?
C17 C13 Rh1 66.56(9) . . ?
C18 C13 Rh1 129.42(13) . . ?
C13 C14 C15 108.41(15) . . ?
C13 C14 C19 127.23(17) . . ?
C15 C14 C19 124.36(16) . . ?
C13 C14 Rh1 72.15(10) . . ?
C15 C14 Rh1 68.11(9) . . ?
C19 C14 Rh1 125.06(12) . . ?
C16 C15 C14 107.43(15) . . ?
C16 C15 C20 128.62(17) . . ?
C14 C15 C20 123.37(16) . . ?
C16 C15 Rh1 71.16(10) . . ?
C14 C15 Rh1 73.37(9) . . ?
C20 C15 Rh1 127.73(12) . . ?
C15 C16 C17 108.20(15) . . ?
C15 C16 C21 127.13(19) . . ?
C17 C16 C21 124.52(18) . . ?
C15 C16 Rh1 70.64(9) . . ?
C17 C16 Rh1 69.17(9) . . ?
C21 C16 Rh1 129.21(13) . . ?
C16 C17 C13 107.43(16) . . ?
C16 C17 C22 127.02(18) . . ?
C13 C17 C22 124.98(18) . . ?
C16 C17 Rh1 72.13(10) . . ?
C13 C17 Rh1 74.80(10) . . ?
C22 C17 Rh1 125.45(13) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 . . ?

_refine_diff_density_max         0.295
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.048



