# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_181220_RhN4_AllylCl
_database_code_depnum_ccdc_archive 'CCDC 2118319'
loop_
_audit_author_name
_audit_author_address
'SEIJI OGO'
;Kyushu University
Japan
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C41 H35 Cl2 N5 O2 P Rh'
_chemical_formula_moiety         'C41 H35 Cl2 N5 O2 P Rh'
_chemical_formula_weight         834.55
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.9618(16)
_cell_length_b                   28.137(3)
_cell_length_c                   12.4110(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.366(3)
_cell_angle_gamma                90.0000
_cell_volume                     3653.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8427
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704.00
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_T_max  0.932

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            28064
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8172
_reflns_number_gt                5910
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1238
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8172
_refine_ls_number_parameters     469
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.36
_refine_diff_density_min         -1.67
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.87837(3) 0.18775(2) 0.25364(2) 0.02144(10) Uani 1 1 d . . . . .
Cl1 Cl 0.88304(9) 0.25608(3) 0.14881(7) 0.0297(2) Uani 1 1 d . . . . .
Cl2 Cl 0.87298(9) 0.12048(3) 0.36288(7) 0.0310(2) Uani 1 1 d . . . . .
P1 P 1.35871(9) 0.06261(3) 0.63526(7) 0.02316(19) Uani 1 1 d . . . . .
O1 O 0.5279(3) 0.15199(10) 0.0440(2) 0.0402(7) Uani 1 1 d . . . . .
O2 O 1.2149(3) 0.14407(10) 0.2107(2) 0.0438(7) Uani 1 1 d . . . . .
N1 N 0.7171(3) 0.21521(10) 0.2858(2) 0.0261(6) Uani 1 1 d . . . . .
N2 N 0.7474(3) 0.15971(10) 0.1255(2) 0.0277(6) Uani 1 1 d . . . . .
N3 N 0.9998(3) 0.15655(10) 0.1882(2) 0.0274(6) Uani 1 1 d . . . . .
N4 N 1.0478(3) 0.20792(10) 0.3720(2) 0.0238(6) Uani 1 1 d . . . . .
N5 N 0.7271(4) 0.11557(15) -0.0451(3) 0.0583(11) Uani 1 1 d . . . . .
C1 C 0.7070(4) 0.24793(14) 0.3613(3) 0.0334(9) Uani 1 1 d . . . . .
H35 H 0.7827 0.2608 0.4120 0.040 Uiso 1 1 calc R U . . .
C2 C 0.5889(4) 0.26362(16) 0.3677(3) 0.0382(9) Uani 1 1 d . . . . .
H43 H 0.5835 0.2878 0.4196 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4803(4) 0.24324(16) 0.2969(3) 0.0407(10) Uani 1 1 d . . . . .
H23 H 0.3987 0.2526 0.3014 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4892(4) 0.20950(15) 0.2197(3) 0.0355(9) Uani 1 1 d . . . . .
H17 H 0.4145 0.1949 0.1718 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6090(4) 0.19710(13) 0.2129(3) 0.0276(8) Uani 1 1 d . . . . .
C6 C 0.6236(4) 0.16610(13) 0.1180(3) 0.0279(8) Uani 1 1 d . . . . .
C7 C 0.8010(4) 0.13548(14) 0.0516(3) 0.0340(9) Uani 1 1 d . . . . .
C8 C 0.7928(7) 0.0942(2) -0.1096(5) 0.086(2) Uani 1 1 d . . . . .
H51 H 0.7457 0.0795 -0.1784 0.103 Uiso 1 1 calc R U . . .
C9 C 0.9250(7) 0.0929(3) -0.0794(5) 0.096(2) Uani 1 1 d . . . . .
H53 H 0.9653 0.0780 -0.1284 0.116 Uiso 1 1 calc R U . . .
C10 C 0.9992(5) 0.1126(2) 0.0191(4) 0.0616(15) Uani 1 1 d . . . . .
H50 H 1.0898 0.1115 0.0398 0.074 Uiso 1 1 calc R U . . .
C11 C 0.9371(4) 0.13397(14) 0.0861(3) 0.0354(9) Uani 1 1 d . . . . .
C12 C 1.1242(4) 0.16038(12) 0.2392(3) 0.0278(7) Uani 1 1 d . . . . .
C13 C 1.1498(3) 0.18868(12) 0.3477(3) 0.0252(7) Uani 1 1 d . . . . .
C14 C 1.2737(4) 0.19446(13) 0.4180(3) 0.0333(8) Uani 1 1 d . . . . .
H40 H 1.3436 0.1798 0.4006 0.040 Uiso 1 1 calc R U . . .
C15 C 1.2931(4) 0.22194(15) 0.5136(3) 0.0393(9) Uani 1 1 d . . . . .
H47 H 1.3771 0.2264 0.5631 0.047 Uiso 1 1 calc R U . . .
C16 C 1.1900(4) 0.24291(15) 0.5372(3) 0.0369(9) Uani 1 1 d . . . . .
H48 H 1.2022 0.2629 0.6014 0.044 Uiso 1 1 calc R U . . .
C17 C 1.0686(4) 0.23426(13) 0.4657(3) 0.0305(8) Uani 1 1 d . . . . .
H25 H 0.9973 0.2475 0.4836 0.037 Uiso 1 1 calc R U . . .
C18 C 1.2700(3) 0.10009(12) 0.7011(3) 0.0246(7) Uani 1 1 d . . . . .
C19 C 1.3235(4) 0.11606(13) 0.8112(3) 0.0324(8) Uani 1 1 d . . . . .
H44 H 1.4066 0.1059 0.8535 0.039 Uiso 1 1 calc R U . . .
C20 C 1.2556(4) 0.14673(14) 0.8590(3) 0.0388(9) Uani 1 1 d . . . . .
H20 H 1.2916 0.1571 0.9346 0.047 Uiso 1 1 calc R U . . .
C21 C 1.1360(4) 0.16225(14) 0.7972(3) 0.0392(9) Uani 1 1 d . . . . .
H28 H 1.0904 0.1837 0.8302 0.047 Uiso 1 1 calc R U . . .
C22 C 1.0814(4) 0.14661(14) 0.6866(3) 0.0362(9) Uani 1 1 d . . . . .
H37 H 0.9985 0.1570 0.6444 0.043 Uiso 1 1 calc R U . . .
C23 C 1.1490(4) 0.11581(13) 0.6387(3) 0.0295(8) Uani 1 1 d . . . . .
H29 H 1.1128 0.1054 0.5630 0.035 Uiso 1 1 calc R U . . .
C24 C 1.4415(4) 0.01866(12) 0.7336(3) 0.0271(7) Uani 1 1 d . . . . .
C25 C 1.5610(4) 0.00242(13) 0.7316(3) 0.0316(8) Uani 1 1 d . . . . .
H13 H 1.6027 0.0170 0.6832 0.038 Uiso 1 1 calc R U . . .
C26 C 1.6188(4) -0.03530(15) 0.8009(3) 0.0401(9) Uani 1 1 d . . . . .
H34 H 1.7000 -0.0465 0.7993 0.048 Uiso 1 1 calc R U . . .
C27 C 1.5594(4) -0.05643(14) 0.8715(3) 0.0421(10) Uani 1 1 d . . . . .
H42 H 1.5998 -0.0821 0.9185 0.051 Uiso 1 1 calc R U . . .
C28 C 1.4413(5) -0.04060(15) 0.8745(3) 0.0432(10) Uani 1 1 d . . . . .
H38 H 1.4009 -0.0554 0.9235 0.052 Uiso 1 1 calc R U . . .
C29 C 1.3810(4) -0.00314(14) 0.8063(3) 0.0385(9) Uani 1 1 d . . . . .
H45 H 1.2998 0.0077 0.8086 0.046 Uiso 1 1 calc R U . . .
C30 C 1.4718(3) 0.09749(12) 0.5906(3) 0.0246(7) Uani 1 1 d . . . . .
C31 C 1.5022(4) 0.08565(14) 0.4922(3) 0.0342(9) Uani 1 1 d . . . . .
H26 H 1.4612 0.0596 0.4471 0.041 Uiso 1 1 calc R U . . .
C32 C 1.5927(4) 0.11222(14) 0.4609(3) 0.0377(9) Uani 1 1 d . . . . .
H31 H 1.6119 0.1046 0.3931 0.045 Uiso 1 1 calc R U . . .
C33 C 1.6549(4) 0.14921(14) 0.5261(3) 0.0379(9) Uani 1 1 d . . . . .
H41 H 1.7186 0.1665 0.5048 0.046 Uiso 1 1 calc R U . . .
C34 C 1.6243(4) 0.16142(15) 0.6237(3) 0.0413(10) Uani 1 1 d . . . . .
H49 H 1.6661 0.1874 0.6688 0.050 Uiso 1 1 calc R U . . .
C35 C 1.5319(4) 0.13533(14) 0.6549(3) 0.0373(9) Uani 1 1 d . . . . .
H21 H 1.5104 0.1438 0.7210 0.045 Uiso 1 1 calc R U . . .
C36 C 1.2505(3) 0.03415(12) 0.5149(3) 0.0257(7) Uani 1 1 d . . . . .
C37 C 1.2104(4) -0.01228(13) 0.5235(3) 0.0350(9) Uani 1 1 d . . . . .
H32 H 1.2439 -0.0295 0.5918 0.042 Uiso 1 1 calc R U . . .
C38 C 1.1219(4) -0.03331(15) 0.4326(3) 0.0427(10) Uani 1 1 d . . . . .
H24 H 1.0966 -0.0653 0.4378 0.051 Uiso 1 1 calc R U . . .
C39 C 1.0703(4) -0.00817(14) 0.3347(3) 0.0382(9) Uani 1 1 d . . . . .
H46 H 1.0072 -0.0225 0.2735 0.046 Uiso 1 1 calc R U . . .
C40 C 1.1099(4) 0.03794(14) 0.3249(3) 0.0365(9) Uani 1 1 d . . . . .
H39 H 1.0752 0.0551 0.2567 0.044 Uiso 1 1 calc R U . . .
C41 C 1.1994(4) 0.05874(13) 0.4141(3) 0.0337(8) Uani 1 1 d . . . . .
H36 H 1.2269 0.0903 0.4070 0.040 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N3 1.962(3) . ?
Rh1 N2 1.962(3) . ?
Rh1 N4 2.074(3) . ?
Rh1 N1 2.074(3) . ?
Rh1 Cl1 2.3306(8) . ?
Rh1 Cl2 2.3394(9) . ?
P1 C24 1.784(4) . ?
P1 C18 1.789(3) . ?
P1 C30 1.794(3) . ?
P1 C36 1.795(4) . ?
O1 C6 1.236(4) . ?
O2 C12 1.239(4) . ?
N1 C1 1.342(4) . ?
N1 C5 1.357(5) . ?
N2 C6 1.344(5) . ?
N2 C7 1.405(5) . ?
N3 C12 1.325(5) . ?
N3 C11 1.401(4) . ?
N4 C17 1.340(4) . ?
N4 C13 1.355(4) . ?
N5 C7 1.353(5) . ?
N5 C8 1.366(7) . ?
C1 C2 1.392(5) . ?
C1 H35 0.9500 . ?
C2 C3 1.376(6) . ?
C2 H43 0.9500 . ?
C3 C4 1.373(6) . ?
C3 H23 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H17 0.9500 . ?
C5 C6 1.512(5) . ?
C7 C11 1.424(6) . ?
C8 C9 1.384(9) . ?
C8 H51 0.9500 . ?
C9 C10 1.367(7) . ?
C9 H53 0.9500 . ?
C10 C11 1.361(5) . ?
C10 H50 0.9500 . ?
C12 C13 1.517(5) . ?
C13 C14 1.387(5) . ?
C14 C15 1.379(5) . ?
C14 H40 0.9500 . ?
C15 C16 1.382(6) . ?
C15 H47 0.9500 . ?
C16 C17 1.383(5) . ?
C16 H48 0.9500 . ?
C17 H25 0.9500 . ?
C18 C19 1.390(5) . ?
C18 C23 1.394(5) . ?
C19 C20 1.383(5) . ?
C19 H44 0.9500 . ?
C20 C21 1.377(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(5) . ?
C21 H28 0.9500 . ?
C22 C23 1.384(5) . ?
C22 H37 0.9500 . ?
C23 H29 0.9500 . ?
C24 C25 1.394(5) . ?
C24 C29 1.409(5) . ?
C25 C26 1.394(5) . ?
C25 H13 0.9500 . ?
C26 C27 1.374(6) . ?
C26 H34 0.9500 . ?
C27 C28 1.380(6) . ?
C27 H42 0.9500 . ?
C28 C29 1.389(6) . ?
C28 H38 0.9500 . ?
C29 H45 0.9500 . ?
C30 C35 1.375(5) . ?
C30 C31 1.399(5) . ?
C31 C32 1.387(5) . ?
C31 H26 0.9500 . ?
C32 C33 1.368(5) . ?
C32 H31 0.9500 . ?
C33 C34 1.393(5) . ?
C33 H41 0.9500 . ?
C34 C35 1.396(5) . ?
C34 H49 0.9500 . ?
C35 H21 0.9500 . ?
C36 C37 1.392(5) . ?
C36 C41 1.393(5) . ?
C37 C38 1.382(6) . ?
C37 H32 0.9500 . ?
C38 C39 1.373(6) . ?
C38 H24 0.9500 . ?
C39 C40 1.385(6) . ?
C39 H46 0.9500 . ?
C40 C41 1.372(5) . ?
C40 H39 0.9500 . ?
C41 H36 0.9500 . ?

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
N3 Rh1 N2 84.70(12) . . ?
N3 Rh1 N4 80.81(11) . . ?
N2 Rh1 N4 165.49(12) . . ?
N3 Rh1 N1 165.70(12) . . ?
N2 Rh1 N1 81.13(12) . . ?
N4 Rh1 N1 113.37(11) . . ?
N3 Rh1 Cl1 90.43(9) . . ?
N2 Rh1 Cl1 90.69(9) . . ?
N4 Rh1 Cl1 90.31(8) . . ?
N1 Rh1 Cl1 87.83(8) . . ?
N3 Rh1 Cl2 90.88(9) . . ?
N2 Rh1 Cl2 90.30(9) . . ?
N4 Rh1 Cl2 89.03(8) . . ?
N1 Rh1 Cl2 91.12(8) . . ?
Cl1 Rh1 Cl2 178.42(3) . . ?
C24 P1 C18 109.31(16) . . ?
C24 P1 C30 109.46(17) . . ?
C18 P1 C30 109.81(16) . . ?
C24 P1 C36 109.58(16) . . ?
C18 P1 C36 109.20(16) . . ?
C30 P1 C36 109.47(16) . . ?
C1 N1 C5 119.1(3) . . ?
C1 N1 Rh1 130.0(3) . . ?
C5 N1 Rh1 110.9(2) . . ?
C6 N2 C7 129.1(3) . . ?
C6 N2 Rh1 118.8(2) . . ?
C7 N2 Rh1 112.1(2) . . ?
C12 N3 C11 128.8(3) . . ?
C12 N3 Rh1 119.6(2) . . ?
C11 N3 Rh1 111.5(2) . . ?
C17 N4 C13 118.5(3) . . ?
C17 N4 Rh1 130.5(2) . . ?
C13 N4 Rh1 110.9(2) . . ?
C7 N5 C8 115.0(4) . . ?
N1 C1 C2 122.0(4) . . ?
N1 C1 H35 119.0 . . ?
C2 C1 H35 119.0 . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 H43 120.9 . . ?
C1 C2 H43 120.9 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H23 119.8 . . ?
C2 C3 H23 119.8 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H17 120.6 . . ?
C5 C4 H17 120.6 . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 117.5(3) . . ?
C4 C5 C6 121.1(3) . . ?
O1 C6 N2 128.6(3) . . ?
O1 C6 C5 120.0(3) . . ?
N2 C6 C5 111.3(3) . . ?
N5 C7 N2 121.6(4) . . ?
N5 C7 C11 123.4(3) . . ?
N2 C7 C11 115.1(3) . . ?
N5 C8 C9 123.0(5) . . ?
N5 C8 H51 118.5 . . ?
C9 C8 H51 118.5 . . ?
C10 C9 C8 121.8(5) . . ?
C10 C9 H53 119.1 . . ?
C8 C9 H53 119.1 . . ?
C11 C10 C9 116.9(5) . . ?
C11 C10 H50 121.5 . . ?
C9 C10 H50 121.5 . . ?
C10 C11 N3 123.6(4) . . ?
C10 C11 C7 120.0(4) . . ?
N3 C11 C7 116.4(3) . . ?
O2 C12 N3 129.3(3) . . ?
O2 C12 C13 119.7(3) . . ?
N3 C12 C13 111.0(3) . . ?
N4 C13 C14 122.1(3) . . ?
N4 C13 C12 117.4(3) . . ?
C14 C13 C12 120.5(3) . . ?
C15 C14 C13 118.5(4) . . ?
C15 C14 H40 120.7 . . ?
C13 C14 H40 120.7 . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 H47 120.1 . . ?
C16 C15 H47 120.1 . . ?
C15 C16 C17 118.6(4) . . ?
C15 C16 H48 120.7 . . ?
C17 C16 H48 120.7 . . ?
N4 C17 C16 122.4(4) . . ?
N4 C17 H25 118.8 . . ?
C16 C17 H25 118.8 . . ?
C19 C18 C23 119.7(3) . . ?
C19 C18 P1 120.8(3) . . ?
C23 C18 P1 119.3(3) . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H44 120.0 . . ?
C18 C19 H44 120.0 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H28 119.9 . . ?
C22 C21 H28 119.9 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H37 120.2 . . ?
C21 C22 H37 120.2 . . ?
C22 C23 C18 120.2(3) . . ?
C22 C23 H29 119.9 . . ?
C18 C23 H29 119.9 . . ?
C25 C24 C29 119.5(3) . . ?
C25 C24 P1 120.3(3) . . ?
C29 C24 P1 119.9(3) . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H13 120.1 . . ?
C24 C25 H13 120.1 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H34 119.7 . . ?
C25 C26 H34 119.7 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H42 119.8 . . ?
C28 C27 H42 119.8 . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H38 119.7 . . ?
C29 C28 H38 119.7 . . ?
C28 C29 C24 119.4(4) . . ?
C28 C29 H45 120.3 . . ?
C24 C29 H45 120.3 . . ?
C35 C30 C31 119.6(3) . . ?
C35 C30 P1 120.0(3) . . ?
C31 C30 P1 120.4(3) . . ?
C32 C31 C30 119.5(4) . . ?
C32 C31 H26 120.2 . . ?
C30 C31 H26 120.2 . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H31 119.5 . . ?
C31 C32 H31 119.5 . . ?
C32 C33 C34 119.7(4) . . ?
C32 C33 H41 120.2 . . ?
C34 C33 H41 120.2 . . ?
C33 C34 C35 119.6(4) . . ?
C33 C34 H49 120.2 . . ?
C35 C34 H49 120.2 . . ?
C30 C35 C34 120.5(3) . . ?
C30 C35 H21 119.7 . . ?
C34 C35 H21 119.7 . . ?
C37 C36 C41 118.9(3) . . ?
C37 C36 P1 120.0(3) . . ?
C41 C36 P1 121.0(3) . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H32 120.0 . . ?
C36 C37 H32 120.0 . . ?
C39 C38 C37 120.3(4) . . ?
C39 C38 H24 119.8 . . ?
C37 C38 H24 119.8 . . ?
C38 C39 C40 120.2(4) . . ?
C38 C39 H46 119.9 . . ?
C40 C39 H46 119.9 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H39 120.1 . . ?
C39 C40 H39 120.1 . . ?
C40 C41 C36 120.8(3) . . ?
C40 C41 H36 119.6 . . ?
C36 C41 H36 119.6 . . ?

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
C5 N1 C1 C2 0.5(5) . . . . ?
Rh1 N1 C1 C2 177.2(3) . . . . ?
N1 C1 C2 C3 2.6(6) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C1 N1 C5 C4 -4.1(5) . . . . ?
Rh1 N1 C5 C4 178.6(3) . . . . ?
C1 N1 C5 C6 171.0(3) . . . . ?
Rh1 N1 C5 C6 -6.4(4) . . . . ?
C3 C4 C5 N1 4.5(5) . . . . ?
C3 C4 C5 C6 -170.3(3) . . . . ?
C7 N2 C6 O1 0.1(6) . . . . ?
Rh1 N2 C6 O1 179.0(3) . . . . ?
C7 N2 C6 C5 -176.5(3) . . . . ?
Rh1 N2 C6 C5 2.4(4) . . . . ?
N1 C5 C6 O1 -173.9(3) . . . . ?
C4 C5 C6 O1 1.1(5) . . . . ?
N1 C5 C6 N2 3.0(4) . . . . ?
C4 C5 C6 N2 178.1(3) . . . . ?
C8 N5 C7 N2 178.6(5) . . . . ?
C8 N5 C7 C11 -1.0(7) . . . . ?
C6 N2 C7 N5 2.3(6) . . . . ?
Rh1 N2 C7 N5 -176.7(3) . . . . ?
C6 N2 C7 C11 -178.1(3) . . . . ?
Rh1 N2 C7 C11 2.9(4) . . . . ?
C7 N5 C8 C9 -0.3(10) . . . . ?
N5 C8 C9 C10 1.1(12) . . . . ?
C8 C9 C10 C11 -0.5(11) . . . . ?
C9 C10 C11 N3 -178.6(5) . . . . ?
C9 C10 C11 C7 -0.7(8) . . . . ?
C12 N3 C11 C10 -2.1(7) . . . . ?
Rh1 N3 C11 C10 175.1(4) . . . . ?
C12 N3 C11 C7 179.9(4) . . . . ?
Rh1 N3 C11 C7 -3.0(4) . . . . ?
N5 C7 C11 C10 1.5(7) . . . . ?
N2 C7 C11 C10 -178.0(4) . . . . ?
N5 C7 C11 N3 179.6(4) . . . . ?
N2 C7 C11 N3 0.0(5) . . . . ?
C11 N3 C12 O2 -1.9(6) . . . . ?
Rh1 N3 C12 O2 -178.9(3) . . . . ?
C11 N3 C12 C13 179.0(3) . . . . ?
Rh1 N3 C12 C13 2.1(4) . . . . ?
C17 N4 C13 C14 1.7(5) . . . . ?
Rh1 N4 C13 C14 -176.0(3) . . . . ?
C17 N4 C13 C12 -178.0(3) . . . . ?
Rh1 N4 C13 C12 4.3(4) . . . . ?
O2 C12 C13 N4 176.5(3) . . . . ?
N3 C12 C13 N4 -4.3(4) . . . . ?
O2 C12 C13 C14 -3.2(5) . . . . ?
N3 C12 C13 C14 176.0(3) . . . . ?
N4 C13 C14 C15 -2.1(5) . . . . ?
C12 C13 C14 C15 177.6(3) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C14 C15 C16 C17 2.3(6) . . . . ?
C13 N4 C17 C16 0.8(5) . . . . ?
Rh1 N4 C17 C16 177.9(3) . . . . ?
C15 C16 C17 N4 -2.8(6) . . . . ?
C24 P1 C18 C19 42.6(3) . . . . ?
C30 P1 C18 C19 -77.5(3) . . . . ?
C36 P1 C18 C19 162.4(3) . . . . ?
C24 P1 C18 C23 -141.5(3) . . . . ?
C30 P1 C18 C23 98.4(3) . . . . ?
C36 P1 C18 C23 -21.7(3) . . . . ?
C23 C18 C19 C20 1.2(5) . . . . ?
P1 C18 C19 C20 177.1(3) . . . . ?
C18 C19 C20 C21 -1.2(6) . . . . ?
C19 C20 C21 C22 1.0(7) . . . . ?
C20 C21 C22 C23 -0.8(6) . . . . ?
C21 C22 C23 C18 0.8(6) . . . . ?
C19 C18 C23 C22 -1.0(5) . . . . ?
P1 C18 C23 C22 -177.0(3) . . . . ?
C18 P1 C24 C25 -146.1(3) . . . . ?
C30 P1 C24 C25 -25.8(3) . . . . ?
C36 P1 C24 C25 94.3(3) . . . . ?
C18 P1 C24 C29 40.2(3) . . . . ?
C30 P1 C24 C29 160.5(3) . . . . ?
C36 P1 C24 C29 -79.4(3) . . . . ?
C29 C24 C25 C26 0.3(5) . . . . ?
P1 C24 C25 C26 -173.4(3) . . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C25 C26 C27 C28 0.2(7) . . . . ?
C26 C27 C28 C29 0.0(7) . . . . ?
C27 C28 C29 C24 0.1(6) . . . . ?
C25 C24 C29 C28 -0.2(6) . . . . ?
P1 C24 C29 C28 173.6(3) . . . . ?
C24 P1 C30 C35 -84.0(3) . . . . ?
C18 P1 C30 C35 36.0(4) . . . . ?
C36 P1 C30 C35 155.8(3) . . . . ?
C24 P1 C30 C31 94.1(3) . . . . ?
C18 P1 C30 C31 -145.9(3) . . . . ?
C36 P1 C30 C31 -26.0(4) . . . . ?
C35 C30 C31 C32 0.1(6) . . . . ?
P1 C30 C31 C32 -178.1(3) . . . . ?
C30 C31 C32 C33 1.5(6) . . . . ?
C31 C32 C33 C34 -2.0(6) . . . . ?
C32 C33 C34 C35 1.0(7) . . . . ?
C31 C30 C35 C34 -1.1(6) . . . . ?
P1 C30 C35 C34 177.1(3) . . . . ?
C33 C34 C35 C30 0.6(7) . . . . ?
C24 P1 C36 C37 20.8(4) . . . . ?
C18 P1 C36 C37 -98.9(3) . . . . ?
C30 P1 C36 C37 140.8(3) . . . . ?
C24 P1 C36 C41 -163.0(3) . . . . ?
C18 P1 C36 C41 77.3(3) . . . . ?
C30 P1 C36 C41 -43.0(3) . . . . ?
C41 C36 C37 C38 0.3(6) . . . . ?
P1 C36 C37 C38 176.6(3) . . . . ?
C36 C37 C38 C39 -1.9(6) . . . . ?
C37 C38 C39 C40 2.3(7) . . . . ?
C38 C39 C40 C41 -1.1(6) . . . . ?
C39 C40 C41 C36 -0.4(6) . . . . ?
C37 C36 C41 C40 0.8(6) . . . . ?
P1 C36 C41 C40 -175.4(3) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_201027_RhL1Bz
_database_code_depnum_ccdc_archive 'CCDC 2118320'
loop_
_audit_author_name
_audit_author_address
'SEIJI OGO'
;Kyushu University
Japan
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H19 Cl N5 O2 Rh'
_chemical_formula_moiety         'C24 H19 Cl N5 O2 Rh'
_chemical_formula_weight         547.80
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.8230(10)
_cell_length_b                   11.1353(8)
_cell_length_c                   12.6467(12)
_cell_angle_alpha                64.079(8)
_cell_angle_beta                 77.813(11)
_cell_angle_gamma                71.5960(10)
_cell_volume                     1056.45(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3575
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552.00
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_T_max  0.824

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            34251
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_av_R_equivalents  0.1233
_diffrn_reflns_theta_max         27.442
_diffrn_reflns_theta_min         3.154
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4813
_reflns_number_gt                3924
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1004
_refine_ls_wR_factor_gt          0.0984
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4813
_refine_ls_number_parameters     298
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0447P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.07619(3) 0.32007(3) 0.27685(2) 0.02373(9) Uani 1 1 d . . . . .
Cl1 Cl 0.11562(10) 0.56232(8) 0.15670(8) 0.0307(2) Uani 1 1 d . . . . .
O1 O -0.2487(3) 0.4273(3) 0.5231(3) 0.0416(7) Uani 1 1 d . . . . .
O2 O 0.5488(3) 0.1454(3) 0.3375(3) 0.0466(8) Uani 1 1 d . . . . .
N1 N -0.1654(3) 0.3991(3) 0.2426(3) 0.0279(7) Uani 1 1 d . . . . .
N2 N -0.0170(3) 0.3579(3) 0.4181(3) 0.0278(6) Uani 1 1 d . . . . .
N3 N 0.2787(3) 0.2521(3) 0.3516(3) 0.0289(7) Uani 1 1 d . . . . .
N4 N 0.2329(3) 0.2564(3) 0.1521(3) 0.0248(6) Uani 1 1 d . . . . .
N5 N 0.0622(4) 0.3226(3) 0.6024(3) 0.0349(7) Uani 1 1 d . . . . .
H2 H -0.0371 0.3588 0.6236 0.042 Uiso 1 1 calc R U . . .
C1 C 0.0322(4) 0.1248(3) 0.3740(3) 0.0260(7) Uani 1 1 d . . . . .
H27A H 0.1009 0.0739 0.4407 0.031 Uiso 1 1 calc R U . . .
H27B H -0.0809 0.1364 0.4076 0.031 Uiso 1 1 calc R U . . .
C2 C 0.0622(4) 0.0428(4) 0.3048(4) 0.0337(9) Uani 1 1 d . . . . .
C3 C 0.2050(5) -0.0601(4) 0.3104(4) 0.0376(9) Uani 1 1 d . . . . .
H23 H 0.2814 -0.0779 0.3617 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2370(5) -0.1361(4) 0.2431(4) 0.0432(10) Uani 1 1 d . . . . .
H19 H 0.3344 -0.2059 0.2492 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1298(5) -0.1123(4) 0.1671(4) 0.0463(11) Uani 1 1 d . . . . .
H16 H 0.1534 -0.1633 0.1193 0.056 Uiso 1 1 calc R U . . .
C6 C -0.0123(5) -0.0132(5) 0.1616(4) 0.0486(11) Uani 1 1 d . . . . .
H12 H -0.0874 0.0039 0.1096 0.058 Uiso 1 1 calc R U . . .
C7 C -0.0479(5) 0.0617(4) 0.2304(4) 0.0414(10) Uani 1 1 d . . . . .
H21 H -0.1486 0.1272 0.2271 0.050 Uiso 1 1 calc R U . . .
C8 C -0.2362(5) 0.4221(4) 0.1506(4) 0.0344(9) Uani 1 1 d . . . . .
H15 H -0.1721 0.4041 0.0861 0.041 Uiso 1 1 calc R U . . .
C9 C -0.4011(5) 0.4717(4) 0.1455(4) 0.0464(11) Uani 1 1 d . . . . .
H18 H -0.4488 0.4860 0.0789 0.056 Uiso 1 1 calc R U . . .
C10 C -0.4957(5) 0.5001(4) 0.2385(4) 0.0435(11) Uani 1 1 d . . . . .
H10 H -0.6088 0.5337 0.2367 0.052 Uiso 1 1 calc R U . . .
C11 C -0.4233(4) 0.4791(4) 0.3325(4) 0.0364(9) Uani 1 1 d . . . . .
H9 H -0.4855 0.4990 0.3967 0.044 Uiso 1 1 calc R U . . .
C12 C -0.2590(4) 0.4287(3) 0.3336(3) 0.0306(8) Uani 1 1 d . . . . .
C13 C -0.1766(4) 0.4048(3) 0.4364(3) 0.0294(8) Uani 1 1 d . . . . .
C14 C 0.0952(4) 0.3149(3) 0.4958(3) 0.0289(8) Uani 1 1 d . . . . .
C15 C 0.1764(5) 0.2766(4) 0.6783(4) 0.0377(9) Uani 1 1 d . . . . .
H22 H 0.1492 0.2835 0.7526 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3302(5) 0.2205(4) 0.6461(4) 0.0407(10) Uani 1 1 d . . . . .
H14 H 0.4107 0.1880 0.6986 0.049 Uiso 1 1 calc R U . . .
C17 C 0.3710(4) 0.2103(4) 0.5384(4) 0.0355(9) Uani 1 1 d . . . . .
H20 H 0.4789 0.1705 0.5176 0.043 Uiso 1 1 calc R U . . .
C18 C 0.2570(4) 0.2571(4) 0.4615(3) 0.0311(8) Uani 1 1 d . . . . .
C19 C 0.4155(4) 0.1971(4) 0.3002(3) 0.0316(8) Uani 1 1 d . . . . .
C20 C 0.3857(4) 0.2030(3) 0.1847(3) 0.0295(8) Uani 1 1 d . . . . .
C21 C 0.5103(5) 0.1527(4) 0.1159(4) 0.0370(9) Uani 1 1 d . . . . .
H25 H 0.6167 0.1181 0.1388 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4781(5) 0.1535(4) 0.0143(4) 0.0441(10) Uani 1 1 d . . . . .
H24 H 0.5619 0.1177 -0.0332 0.053 Uiso 1 1 calc R U . . .
C23 C 0.3247(5) 0.2061(4) -0.0183(4) 0.0433(10) Uani 1 1 d . . . . .
H26 H 0.3012 0.2071 -0.0886 0.052 Uiso 1 1 calc R U . . .
C24 C 0.2036(5) 0.2580(4) 0.0520(3) 0.0338(8) Uani 1 1 d . . . . .
H17 H 0.0975 0.2956 0.0285 0.041 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N2 1.966(3) . ?
Rh1 N3 1.973(3) . ?
Rh1 N4 2.084(3) . ?
Rh1 N1 2.092(3) . ?
Rh1 C1 2.094(3) . ?
Rh1 Cl1 2.5480(9) . ?
O1 C13 1.231(4) . ?
O2 C19 1.227(4) . ?
N1 C8 1.325(5) . ?
N1 C12 1.368(5) . ?
N2 C13 1.347(4) . ?
N2 C14 1.369(5) . ?
N3 C19 1.343(4) . ?
N3 C18 1.386(5) . ?
N4 C24 1.335(5) . ?
N4 C20 1.362(5) . ?
N5 C14 1.352(5) . ?
N5 C15 1.361(5) . ?
N5 H2 0.8800 . ?
C1 C2 1.455(5) . ?
C1 H27A 0.9900 . ?
C1 H27B 0.9900 . ?
C2 C7 1.398(6) . ?
C2 C3 1.401(5) . ?
C3 C4 1.378(6) . ?
C3 H23 0.9500 . ?
C4 C5 1.375(6) . ?
C4 H19 0.9500 . ?
C5 C6 1.375(6) . ?
C5 H16 0.9500 . ?
C6 C7 1.381(6) . ?
C6 H12 0.9500 . ?
C7 H21 0.9500 . ?
C8 C9 1.388(5) . ?
C8 H15 0.9500 . ?
C9 C10 1.387(7) . ?
C9 H18 0.9500 . ?
C10 C11 1.363(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(5) . ?
C11 H9 0.9500 . ?
C12 C13 1.504(5) . ?
C14 C18 1.430(5) . ?
C15 C16 1.360(6) . ?
C15 H22 0.9500 . ?
C16 C17 1.378(6) . ?
C16 H14 0.9500 . ?
C17 C18 1.367(5) . ?
C17 H20 0.9500 . ?
C19 C20 1.508(5) . ?
C20 C21 1.383(5) . ?
C21 C22 1.369(6) . ?
C21 H25 0.9500 . ?
C22 C23 1.367(6) . ?
C22 H24 0.9500 . ?
C23 C24 1.387(5) . ?
C23 H26 0.9500 . ?
C24 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Rh1 N3 83.68(12) . . ?
N2 Rh1 N4 163.89(12) . . ?
N3 Rh1 N4 80.25(12) . . ?
N2 Rh1 N1 79.96(12) . . ?
N3 Rh1 N1 163.60(12) . . ?
N4 Rh1 N1 116.07(12) . . ?
N2 Rh1 C1 86.09(13) . . ?
N3 Rh1 C1 89.15(13) . . ?
N4 Rh1 C1 92.50(12) . . ?
N1 Rh1 C1 88.63(12) . . ?
N2 Rh1 Cl1 93.40(9) . . ?
N3 Rh1 Cl1 93.48(9) . . ?
N4 Rh1 Cl1 88.73(8) . . ?
N1 Rh1 Cl1 88.62(8) . . ?
C1 Rh1 Cl1 177.25(10) . . ?
C8 N1 C12 118.3(3) . . ?
C8 N1 Rh1 130.5(3) . . ?
C12 N1 Rh1 111.3(2) . . ?
C13 N2 C14 127.0(3) . . ?
C13 N2 Rh1 120.6(3) . . ?
C14 N2 Rh1 111.9(2) . . ?
C19 N3 C18 126.9(3) . . ?
C19 N3 Rh1 120.1(3) . . ?
C18 N3 Rh1 112.7(2) . . ?
C24 N4 C20 118.8(3) . . ?
C24 N4 Rh1 130.0(2) . . ?
C20 N4 Rh1 111.2(2) . . ?
C14 N5 C15 122.7(3) . . ?
C14 N5 H2 118.7 . . ?
C15 N5 H2 118.7 . . ?
C2 C1 Rh1 113.6(2) . . ?
C2 C1 H27A 108.8 . . ?
Rh1 C1 H27A 108.8 . . ?
C2 C1 H27B 108.8 . . ?
Rh1 C1 H27B 108.8 . . ?
H27A C1 H27B 107.7 . . ?
C7 C2 C3 116.8(4) . . ?
C7 C2 C1 122.5(3) . . ?
C3 C2 C1 120.7(4) . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H23 119.3 . . ?
C2 C3 H23 119.3 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H19 119.6 . . ?
C3 C4 H19 119.6 . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 H16 120.7 . . ?
C4 C5 H16 120.7 . . ?
C5 C6 C7 121.2(4) . . ?
C5 C6 H12 119.4 . . ?
C7 C6 H12 119.4 . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H21 119.5 . . ?
C2 C7 H21 119.5 . . ?
N1 C8 C9 122.0(4) . . ?
N1 C8 H15 119.0 . . ?
C9 C8 H15 119.0 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H18 120.3 . . ?
C8 C9 H18 120.3 . . ?
C11 C10 C9 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H9 120.3 . . ?
C12 C11 H9 120.3 . . ?
N1 C12 C11 121.9(4) . . ?
N1 C12 C13 117.7(3) . . ?
C11 C12 C13 120.4(3) . . ?
O1 C13 N2 126.3(4) . . ?
O1 C13 C12 123.3(3) . . ?
N2 C13 C12 110.4(3) . . ?
N5 C14 N2 124.3(3) . . ?
N5 C14 C18 118.4(3) . . ?
N2 C14 C18 117.3(3) . . ?
C16 C15 N5 119.0(4) . . ?
C16 C15 H22 120.5 . . ?
N5 C15 H22 120.5 . . ?
C15 C16 C17 121.0(4) . . ?
C15 C16 H14 119.5 . . ?
C17 C16 H14 119.5 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H20 119.8 . . ?
C16 C17 H20 119.8 . . ?
C17 C18 N3 127.1(3) . . ?
C17 C18 C14 118.6(3) . . ?
N3 C18 C14 114.3(3) . . ?
O2 C19 N3 128.0(4) . . ?
O2 C19 C20 121.6(3) . . ?
N3 C19 C20 110.3(3) . . ?
N4 C20 C21 121.5(4) . . ?
N4 C20 C19 118.1(3) . . ?
C21 C20 C19 120.5(3) . . ?
C22 C21 C20 119.1(4) . . ?
C22 C21 H25 120.5 . . ?
C20 C21 H25 120.5 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H24 120.2 . . ?
C21 C22 H24 120.2 . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 H26 120.2 . . ?
C24 C23 H26 120.2 . . ?
N4 C24 C23 121.5(4) . . ?
N4 C24 H17 119.3 . . ?
C23 C24 H17 119.3 . . ?

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 C1 C2 C7 -80.0(4) . . . . ?
Rh1 C1 C2 C3 100.1(4) . . . . ?
C7 C2 C3 C4 1.8(6) . . . . ?
C1 C2 C3 C4 -178.2(4) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C4 C5 C6 -1.6(6) . . . . ?
C4 C5 C6 C7 0.1(7) . . . . ?
C5 C6 C7 C2 2.3(7) . . . . ?
C3 C2 C7 C6 -3.2(6) . . . . ?
C1 C2 C7 C6 176.8(4) . . . . ?
C12 N1 C8 C9 -1.5(5) . . . . ?
Rh1 N1 C8 C9 177.9(3) . . . . ?
N1 C8 C9 C10 0.9(6) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
C8 N1 C12 C11 1.0(5) . . . . ?
Rh1 N1 C12 C11 -178.5(3) . . . . ?
C8 N1 C12 C13 -178.8(3) . . . . ?
Rh1 N1 C12 C13 1.7(4) . . . . ?
C10 C11 C12 N1 0.1(5) . . . . ?
C10 C11 C12 C13 180.0(3) . . . . ?
C14 N2 C13 O1 6.0(6) . . . . ?
Rh1 N2 C13 O1 177.3(3) . . . . ?
C14 N2 C13 C12 -174.7(3) . . . . ?
Rh1 N2 C13 C12 -3.4(4) . . . . ?
N1 C12 C13 O1 -179.8(3) . . . . ?
C11 C12 C13 O1 0.4(5) . . . . ?
N1 C12 C13 N2 0.9(4) . . . . ?
C11 C12 C13 N2 -178.9(3) . . . . ?
C15 N5 C14 N2 178.8(3) . . . . ?
C15 N5 C14 C18 -0.5(5) . . . . ?
C13 N2 C14 N5 -5.0(6) . . . . ?
Rh1 N2 C14 N5 -176.8(3) . . . . ?
C13 N2 C14 C18 174.3(3) . . . . ?
Rh1 N2 C14 C18 2.5(4) . . . . ?
C14 N5 C15 C16 0.0(6) . . . . ?
N5 C15 C16 C17 0.1(6) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C16 C17 C18 N3 -178.9(4) . . . . ?
C16 C17 C18 C14 -0.7(6) . . . . ?
C19 N3 C18 C17 1.8(6) . . . . ?
Rh1 N3 C18 C17 175.9(3) . . . . ?
C19 N3 C18 C14 -176.5(3) . . . . ?
Rh1 N3 C18 C14 -2.4(4) . . . . ?
N5 C14 C18 C17 0.9(5) . . . . ?
N2 C14 C18 C17 -178.5(3) . . . . ?
N5 C14 C18 N3 179.3(3) . . . . ?
N2 C14 C18 N3 -0.1(5) . . . . ?
C18 N3 C19 O2 -2.9(6) . . . . ?
Rh1 N3 C19 O2 -176.6(3) . . . . ?
C18 N3 C19 C20 175.7(3) . . . . ?
Rh1 N3 C19 C20 2.0(4) . . . . ?
C24 N4 C20 C21 0.9(5) . . . . ?
Rh1 N4 C20 C21 179.3(3) . . . . ?
C24 N4 C20 C19 -177.7(3) . . . . ?
Rh1 N4 C20 C19 0.7(4) . . . . ?
O2 C19 C20 N4 177.0(3) . . . . ?
N3 C19 C20 N4 -1.7(4) . . . . ?
O2 C19 C20 C21 -1.6(6) . . . . ?
N3 C19 C20 C21 179.6(3) . . . . ?
N4 C20 C21 C22 -1.7(6) . . . . ?
C19 C20 C21 C22 176.9(3) . . . . ?
C20 C21 C22 C23 1.2(6) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C20 N4 C24 C23 0.3(5) . . . . ?
Rh1 N4 C24 C23 -177.7(3) . . . . ?
C22 C23 C24 N4 -0.8(6) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6


