# 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_131130_NiRhCl2_acetone_ether_koime
_database_code_depnum_ccdc_archive 'CCDC 1996959'
loop_
_audit_author_name
_audit_author_address
'SEIJI OGO'
;Kyushu University
Japan
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C19 H35 Cl2 N2 Ni Rh S2'
_chemical_formula_moiety         'C19 H35 Cl2 N2 Ni Rh S2'
_chemical_formula_weight         588.13
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_space_group_IT_number           33
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,1/2+Z
3 1/2-X,1/2+Y,1/2+Z
4 1/2+X,1/2-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   22.125(9)
_cell_length_b                   8.337(4)
_cell_length_c                   12.839(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2368.3(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7822
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208.00
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.827

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            17344
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.055
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             5333
_reflns_number_gt                5169
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.973

#==============================================================================
# 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          0.0258
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0554
_refine_ls_wR_factor_gt          0.0549
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5333
_refine_ls_number_parameters     244
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0217P)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          0.024
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2335 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(7)

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)
;
Ni Ni 0.3393 1.1124
;
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)
;
S S 0.1246 0.1234
;
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 0.18609(2) 0.73810(3) 0.39457(3) 0.01344(7) Uani 1 1 d . . . . .
Ni1 Ni 0.09849(2) 0.68075(5) 0.18252(4) 0.01530(11) Uani 1 1 d . . . . .
Cl1 Cl 0.10232(4) 0.57452(11) 0.44984(7) 0.01997(19) Uani 1 1 d . . . . .
Cl2 Cl 0.10856(5) 0.76663(12) 0.01294(8) 0.0283(2) Uani 1 1 d . . . . .
S1 S 0.19658(4) 0.59724(12) 0.23431(7) 0.01777(19) Uani 1 1 d . . . . .
S2 S 0.12482(4) 0.90486(11) 0.28679(8) 0.01902(19) Uani 1 1 d . . . . .
N1 N 0.07813(14) 0.4313(4) 0.1538(2) 0.0181(6) Uani 1 1 d . . . . .
N2 N 0.00452(15) 0.7463(3) 0.2061(3) 0.0184(7) Uani 1 1 d . . . . .
C1 C 0.17533(17) 0.3874(4) 0.2510(3) 0.0209(8) Uani 1 1 d . . . . .
H19A H 0.2120 0.3193 0.2530 0.025 Uiso 1 1 calc R U . . .
H26B H 0.1532 0.3734 0.3174 0.025 Uiso 1 1 calc R U . . .
C2 C 0.13561(17) 0.3390(4) 0.1607(3) 0.0217(8) Uani 1 1 d . . . . .
H17A H 0.1585 0.3538 0.0951 0.026 Uiso 1 1 calc R U . . .
H18B H 0.1259 0.2235 0.1671 0.026 Uiso 1 1 calc R U . . .
C3 C 0.05337(19) 0.3965(5) 0.0485(3) 0.0252(9) Uani 1 1 d . . . . .
H12B H 0.0814 0.4363 -0.0047 0.030 Uiso 1 1 calc R U . . .
H15A H 0.0482 0.2805 0.0403 0.030 Uiso 1 1 calc R U . . .
H16C H 0.0142 0.4499 0.0404 0.030 Uiso 1 1 calc R U . . .
C4 C 0.03562(17) 0.3710(4) 0.2343(3) 0.0209(8) Uani 1 1 d . . . . .
H13A H 0.0554 0.3808 0.3032 0.025 Uiso 1 1 calc R U . . .
H14B H 0.0285 0.2555 0.2215 0.025 Uiso 1 1 calc R U . . .
C5 C -0.02558(17) 0.4550(5) 0.2398(3) 0.0241(8) Uani 1 1 d . . . . .
H10A H -0.0439 0.4538 0.1694 0.029 Uiso 1 1 calc R U . . .
H25B H -0.0523 0.3924 0.2863 0.029 Uiso 1 1 calc R U . . .
C6 C -0.02381(17) 0.6278(4) 0.2783(3) 0.0222(8) Uani 1 1 d . . . . .
H8B H -0.0658 0.6627 0.2927 0.027 Uiso 1 1 calc R U . . .
H9A H -0.0015 0.6303 0.3452 0.027 Uiso 1 1 calc R U . . .
C7 C -0.0325(2) 0.7600(5) 0.1101(4) 0.0272(10) Uani 1 1 d . . . . .
H5A H -0.0138 0.8379 0.0628 0.033 Uiso 1 1 calc R U . . .
H6B H -0.0347 0.6552 0.0758 0.033 Uiso 1 1 calc R U . . .
H7C H -0.0733 0.7960 0.1283 0.033 Uiso 1 1 calc R U . . .
C8 C 0.00324(18) 0.9077(4) 0.2570(3) 0.0245(9) Uani 1 1 d . . . . .
H3A H -0.0376 0.9260 0.2862 0.029 Uiso 1 1 calc R U . . .
H4B H 0.0104 0.9907 0.2033 0.029 Uiso 1 1 calc R U . . .
C9 C 0.04907(17) 0.9287(5) 0.3428(3) 0.0240(8) Uani 1 1 d . . . . .
H1B H 0.0424 0.8475 0.3979 0.029 Uiso 1 1 calc R U . . .
H2A H 0.0450 1.0365 0.3743 0.029 Uiso 1 1 calc R U . . .
C10 C 0.20789(17) 0.8006(5) 0.5550(3) 0.0170(7) Uani 1 1 d . . . . .
C11 C 0.22180(16) 0.9329(4) 0.4909(3) 0.0182(8) Uani 1 1 d . . . . .
C12 C 0.26600(15) 0.8827(4) 0.4153(3) 0.0168(7) Uani 1 1 d . . . . .
C13 C 0.28139(17) 0.7183(4) 0.4364(3) 0.0174(7) Uani 1 1 d . . . . .
C14 C 0.24532(16) 0.6643(4) 0.5214(3) 0.0158(7) Uani 1 1 d . . . . .
C15 C 0.16420(19) 0.7984(5) 0.6442(3) 0.0228(8) Uani 1 1 d . . . . .
C16 C 0.19590(19) 1.0982(5) 0.5011(4) 0.0272(9) Uani 1 1 d . . . . .
C17 C 0.29636(18) 0.9911(5) 0.3389(3) 0.0266(9) Uani 1 1 d . . . . .
H21B H 0.3245 0.9288 0.2960 0.032 Uiso 1 1 calc R U . . .
H22A H 0.2658 1.0411 0.2940 0.032 Uiso 1 1 calc R U . . .
H23C H 0.3187 1.0747 0.3764 0.032 Uiso 1 1 calc R U . . .
C18 C 0.32824(17) 0.6226(5) 0.3812(3) 0.0227(8) Uani 1 1 d . . . . .
C19 C 0.24807(17) 0.5032(4) 0.5708(3) 0.0214(8) Uani 1 1 d . . . . .
H11A H 0.2077 0.4688 0.5887 0.013 Uiso 1 1 d . U . . .
H11B H 0.2721 0.5076 0.6330 0.013 Uiso 1 1 d . U . . .
H11C H 0.2654 0.4266 0.5234 0.013 Uiso 1 1 d . U . . .
H12A H 0.3246 0.5109 0.3975 0.013 Uiso 1 1 d . U . . .
H12C H 0.3244 0.6373 0.3071 0.013 Uiso 1 1 d . U . . .
H16A H 0.1876 1.1417 0.4325 0.013 Uiso 1 1 d . U . . .
H16B H 0.2242 1.1676 0.5357 0.013 Uiso 1 1 d . U . . .
H20A H 0.1516 0.6909 0.6576 0.013 Uiso 1 1 d . U . . .
H20B H 0.1296 0.8634 0.6271 0.013 Uiso 1 1 d . U . . .
H20C H 0.1835 0.8420 0.7051 0.013 Uiso 1 1 d . U . . .
H27B H 0.3683 0.6589 0.4020 0.013 Uiso 1 1 d . U . . .
H28C H 0.1589 1.0951 0.5399 0.013 Uiso 1 1 d . U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

#==============================================================================
# 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 C12 2.156(3) . ?
Rh1 C10 2.178(4) . ?
Rh1 C14 2.178(4) . ?
Rh1 C13 2.182(4) . ?
Rh1 C11 2.189(3) . ?
Rh1 S1 2.3804(13) . ?
Rh1 S2 2.3845(11) . ?
Rh1 Cl1 2.4080(11) . ?
Ni1 N1 2.160(3) . ?
Ni1 N2 2.171(3) . ?
Ni1 Cl2 2.3028(14) . ?
Ni1 S2 2.3713(12) . ?
Ni1 S1 2.3743(13) . ?
S1 C1 1.824(4) . ?
S2 C9 1.835(4) . ?
N1 C3 1.487(5) . ?
N1 C4 1.485(5) . ?
N1 C2 1.489(4) . ?
N2 C7 1.484(5) . ?
N2 C6 1.494(5) . ?
N2 C8 1.497(4) . ?
C1 C2 1.510(5) . ?
C1 H19A 0.9900 . ?
C1 H26B 0.9900 . ?
C2 H17A 0.9900 . ?
C2 H18B 0.9900 . ?
C3 H12B 0.9800 . ?
C3 H15A 0.9800 . ?
C3 H16C 0.9800 . ?
C4 C5 1.526(5) . ?
C4 H13A 0.9900 . ?
C4 H14B 0.9900 . ?
C5 C6 1.524(5) . ?
C5 H10A 0.9900 . ?
C5 H25B 0.9900 . ?
C6 H8B 0.9900 . ?
C6 H9A 0.9900 . ?
C7 H5A 0.9800 . ?
C7 H6B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.507(5) . ?
C8 H3A 0.9900 . ?
C8 H4B 0.9900 . ?
C9 H1B 0.9900 . ?
C9 H2A 0.9900 . ?
C10 C11 1.410(5) . ?
C10 C14 1.471(5) . ?
C10 C15 1.499(6) . ?
C11 C12 1.440(5) . ?
C11 C16 1.498(5) . ?
C12 C13 1.438(5) . ?
C12 C17 1.494(5) . ?
C13 C14 1.424(5) . ?
C13 C18 1.488(5) . ?
C14 C19 1.487(5) . ?
C15 H20A 0.9541 . ?
C15 H20B 0.9628 . ?
C15 H20C 0.9624 . ?
C16 H16A 0.9692 . ?
C16 H16B 0.9620 . ?
C16 H28C 0.9586 . ?
C17 H21B 0.9800 . ?
C17 H22A 0.9800 . ?
C17 H23C 0.9800 . ?
C18 H12A 0.9572 . ?
C18 H12C 0.9628 . ?
C18 H27B 0.9733 . ?
C19 H11A 0.9663 . ?
C19 H11B 0.9603 . ?
C19 H11C 0.9614 . ?

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
C12 Rh1 C10 64.40(14) . . ?
C12 Rh1 C14 64.68(13) . . ?
C10 Rh1 C14 39.46(14) . . ?
C12 Rh1 C13 38.71(13) . . ?
C10 Rh1 C13 64.62(14) . . ?
C14 Rh1 C13 38.13(14) . . ?
C12 Rh1 C11 38.70(14) . . ?
C10 Rh1 C11 37.68(13) . . ?
C14 Rh1 C11 64.55(13) . . ?
C13 Rh1 C11 64.43(14) . . ?
C12 Rh1 S1 107.62(10) . . ?
C10 Rh1 S1 156.01(11) . . ?
C14 Rh1 S1 116.61(10) . . ?
C13 Rh1 S1 94.67(10) . . ?
C11 Rh1 S1 145.00(10) . . ?
C12 Rh1 S2 102.23(10) . . ?
C10 Rh1 S2 122.34(11) . . ?
C14 Rh1 S2 160.10(10) . . ?
C13 Rh1 S2 137.42(10) . . ?
C11 Rh1 S2 95.75(10) . . ?
S1 Rh1 S2 80.88(4) . . ?
C12 Rh1 Cl1 155.68(10) . . ?
C10 Rh1 Cl1 91.56(10) . . ?
C14 Rh1 Cl1 94.75(10) . . ?
C13 Rh1 Cl1 128.92(10) . . ?
C11 Rh1 Cl1 122.11(10) . . ?
S1 Rh1 Cl1 92.89(4) . . ?
S2 Rh1 Cl1 93.65(4) . . ?
N1 Ni1 N2 93.82(11) . . ?
N1 Ni1 Cl2 99.09(9) . . ?
N2 Ni1 Cl2 98.40(10) . . ?
N1 Ni1 S2 155.03(9) . . ?
N2 Ni1 S2 87.60(9) . . ?
Cl2 Ni1 S2 105.37(5) . . ?
N1 Ni1 S1 87.49(9) . . ?
N2 Ni1 S1 155.54(10) . . ?
Cl2 Ni1 S1 105.52(4) . . ?
S2 Ni1 S1 81.28(4) . . ?
C1 S1 Ni1 94.51(12) . . ?
C1 S1 Rh1 110.26(14) . . ?
Ni1 S1 Rh1 90.47(4) . . ?
C9 S2 Ni1 94.72(13) . . ?
C9 S2 Rh1 110.80(14) . . ?
Ni1 S2 Rh1 90.45(4) . . ?
C3 N1 C4 109.5(3) . . ?
C3 N1 C2 105.5(3) . . ?
C4 N1 C2 108.9(3) . . ?
C3 N1 Ni1 114.8(2) . . ?
C4 N1 Ni1 109.8(2) . . ?
C2 N1 Ni1 108.0(2) . . ?
C7 N2 C6 109.6(3) . . ?
C7 N2 C8 106.5(3) . . ?
C6 N2 C8 108.4(3) . . ?
C7 N2 Ni1 115.6(3) . . ?
C6 N2 Ni1 108.8(2) . . ?
C8 N2 Ni1 107.8(2) . . ?
C2 C1 S1 108.4(3) . . ?
C2 C1 H19A 110.0 . . ?
S1 C1 H19A 110.0 . . ?
C2 C1 H26B 110.0 . . ?
S1 C1 H26B 110.0 . . ?
H19A C1 H26B 108.4 . . ?
N1 C2 C1 113.9(3) . . ?
N1 C2 H17A 108.8 . . ?
C1 C2 H17A 108.8 . . ?
N1 C2 H18B 108.8 . . ?
C1 C2 H18B 108.8 . . ?
H17A C2 H18B 107.7 . . ?
N1 C3 H12B 109.5 . . ?
N1 C3 H15A 109.5 . . ?
H12B C3 H15A 109.5 . . ?
N1 C3 H16C 109.5 . . ?
H12B C3 H16C 109.5 . . ?
H15A C3 H16C 109.5 . . ?
N1 C4 C5 116.0(3) . . ?
N1 C4 H13A 108.3 . . ?
C5 C4 H13A 108.3 . . ?
N1 C4 H14B 108.3 . . ?
C5 C4 H14B 108.3 . . ?
H13A C4 H14B 107.4 . . ?
C6 C5 C4 115.2(3) . . ?
C6 C5 H10A 108.5 . . ?
C4 C5 H10A 108.5 . . ?
C6 C5 H25B 108.5 . . ?
C4 C5 H25B 108.5 . . ?
H10A C5 H25B 107.5 . . ?
N2 C6 C5 115.8(3) . . ?
N2 C6 H8B 108.3 . . ?
C5 C6 H8B 108.3 . . ?
N2 C6 H9A 108.3 . . ?
C5 C6 H9A 108.3 . . ?
H8B C6 H9A 107.4 . . ?
N2 C7 H5A 109.5 . . ?
N2 C7 H6B 109.5 . . ?
H5A C7 H6B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H5A C7 H7C 109.5 . . ?
H6B C7 H7C 109.5 . . ?
N2 C8 C9 114.3(3) . . ?
N2 C8 H3A 108.7 . . ?
C9 C8 H3A 108.7 . . ?
N2 C8 H4B 108.7 . . ?
C9 C8 H4B 108.7 . . ?
H3A C8 H4B 107.6 . . ?
C8 C9 S2 108.4(3) . . ?
C8 C9 H1B 110.0 . . ?
S2 C9 H1B 110.0 . . ?
C8 C9 H2A 110.0 . . ?
S2 C9 H2A 110.0 . . ?
H1B C9 H2A 108.4 . . ?
C11 C10 C14 108.1(3) . . ?
C11 C10 C15 126.6(3) . . ?
C14 C10 C15 125.3(3) . . ?
C11 C10 Rh1 71.6(2) . . ?
C14 C10 Rh1 70.3(2) . . ?
C15 C10 Rh1 125.2(3) . . ?
C10 C11 C12 108.3(3) . . ?
C10 C11 C16 125.8(4) . . ?
C12 C11 C16 125.9(3) . . ?
C10 C11 Rh1 70.8(2) . . ?
C12 C11 Rh1 69.42(19) . . ?
C16 C11 Rh1 126.4(3) . . ?
C11 C12 C13 108.1(3) . . ?
C11 C12 C17 124.9(3) . . ?
C13 C12 C17 126.5(3) . . ?
C11 C12 Rh1 71.9(2) . . ?
C13 C12 Rh1 71.6(2) . . ?
C17 C12 Rh1 128.7(3) . . ?
C14 C13 C12 108.2(3) . . ?
C14 C13 C18 125.9(3) . . ?
C12 C13 C18 125.9(3) . . ?
C14 C13 Rh1 70.8(2) . . ?
C12 C13 Rh1 69.7(2) . . ?
C18 C13 Rh1 126.6(3) . . ?
C13 C14 C10 107.2(3) . . ?
C13 C14 C19 126.1(3) . . ?
C10 C14 C19 126.6(3) . . ?
C13 C14 Rh1 71.1(2) . . ?
C10 C14 Rh1 70.3(2) . . ?
C19 C14 Rh1 126.8(2) . . ?
C10 C15 H20A 109.8 . . ?
C10 C15 H20B 109.3 . . ?
H20A C15 H20B 109.7 . . ?
C10 C15 H20C 109.3 . . ?
H20A C15 H20C 109.7 . . ?
H20B C15 H20C 109.0 . . ?
C11 C16 H16A 109.7 . . ?
C11 C16 H16B 110.1 . . ?
H16A C16 H16B 108.5 . . ?
C11 C16 H28C 110.3 . . ?
H16A C16 H28C 108.8 . . ?
H16B C16 H28C 109.4 . . ?
C12 C17 H21B 109.5 . . ?
C12 C17 H22A 109.5 . . ?
H21B C17 H22A 109.5 . . ?
C12 C17 H23C 109.5 . . ?
H21B C17 H23C 109.5 . . ?
H22A C17 H23C 109.5 . . ?
C13 C18 H12A 111.0 . . ?
C13 C18 H12C 110.0 . . ?
H12A C18 H12C 109.4 . . ?
C13 C18 H27B 109.7 . . ?
H12A C18 H27B 108.6 . . ?
H12C C18 H27B 108.1 . . ?
C14 C19 H11A 109.4 . . ?
C14 C19 H11B 110.1 . . ?
H11A C19 H11B 108.9 . . ?
C14 C19 H11C 110.3 . . ?
H11A C19 H11C 108.8 . . ?
H11B C19 H11C 109.3 . . ?

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
Ni1 S1 C1 C2 42.8(2) . . . . ?
Rh1 S1 C1 C2 135.0(2) . . . . ?
C3 N1 C2 C1 166.4(3) . . . . ?
C4 N1 C2 C1 -76.2(4) . . . . ?
Ni1 N1 C2 C1 43.1(4) . . . . ?
S1 C1 C2 N1 -61.8(4) . . . . ?
C3 N1 C4 C5 -66.2(4) . . . . ?
C2 N1 C4 C5 178.9(3) . . . . ?
Ni1 N1 C4 C5 60.8(4) . . . . ?
N1 C4 C5 C6 -68.6(4) . . . . ?
C7 N2 C6 C5 65.1(4) . . . . ?
C8 N2 C6 C5 -179.1(3) . . . . ?
Ni1 N2 C6 C5 -62.1(4) . . . . ?
C4 C5 C6 N2 69.7(5) . . . . ?
C7 N2 C8 C9 -167.2(4) . . . . ?
C6 N2 C8 C9 75.0(4) . . . . ?
Ni1 N2 C8 C9 -42.6(4) . . . . ?
N2 C8 C9 S2 61.3(4) . . . . ?
Ni1 S2 C9 C8 -42.7(3) . . . . ?
Rh1 S2 C9 C8 -135.0(2) . . . . ?
C14 C10 C11 C12 1.6(4) . . . . ?
C15 C10 C11 C12 179.8(4) . . . . ?
Rh1 C10 C11 C12 -59.5(2) . . . . ?
C14 C10 C11 C16 -177.3(3) . . . . ?
C15 C10 C11 C16 0.9(6) . . . . ?
Rh1 C10 C11 C16 121.6(4) . . . . ?
C14 C10 C11 Rh1 61.1(2) . . . . ?
C15 C10 C11 Rh1 -120.6(4) . . . . ?
C10 C11 C12 C13 -2.5(4) . . . . ?
C16 C11 C12 C13 176.4(3) . . . . ?
Rh1 C11 C12 C13 -62.8(2) . . . . ?
C10 C11 C12 C17 -174.6(3) . . . . ?
C16 C11 C12 C17 4.3(6) . . . . ?
Rh1 C11 C12 C17 125.1(4) . . . . ?
C10 C11 C12 Rh1 60.3(2) . . . . ?
C16 C11 C12 Rh1 -120.8(4) . . . . ?
C11 C12 C13 C14 2.4(4) . . . . ?
C17 C12 C13 C14 174.4(3) . . . . ?
Rh1 C12 C13 C14 -60.6(3) . . . . ?
C11 C12 C13 C18 -175.9(4) . . . . ?
C17 C12 C13 C18 -3.9(6) . . . . ?
Rh1 C12 C13 C18 121.1(4) . . . . ?
C11 C12 C13 Rh1 63.0(2) . . . . ?
C17 C12 C13 Rh1 -125.0(4) . . . . ?
C12 C13 C14 C10 -1.5(4) . . . . ?
C18 C13 C14 C10 176.9(4) . . . . ?
Rh1 C13 C14 C10 -61.3(2) . . . . ?
C12 C13 C14 C19 -177.9(3) . . . . ?
C18 C13 C14 C19 0.4(6) . . . . ?
Rh1 C13 C14 C19 122.2(4) . . . . ?
C12 C13 C14 Rh1 59.9(3) . . . . ?
C18 C13 C14 Rh1 -121.8(4) . . . . ?
C11 C10 C14 C13 -0.1(4) . . . . ?
C15 C10 C14 C13 -178.4(4) . . . . ?
Rh1 C10 C14 C13 61.8(2) . . . . ?
C11 C10 C14 C19 176.3(3) . . . . ?
C15 C10 C14 C19 -1.9(6) . . . . ?
Rh1 C10 C14 C19 -121.7(4) . . . . ?
C11 C10 C14 Rh1 -61.9(2) . . . . ?
C15 C10 C14 Rh1 119.8(4) . . . . ?

#==============================================================================

#==============================================================================
# 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_141106_NiRhHCl_AN_kanko
_database_code_depnum_ccdc_archive 'CCDC 1996960'
loop_
_audit_author_name
_audit_author_address
'SEIJI OGO'
;Kyushu University
Japan
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C19 H36 Cl N2 Ni Rh S2'
_chemical_formula_moiety         'C19 H36 Cl N2 Ni Rh S2'
_chemical_formula_weight         553.69
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 -1/2-X,-1/2+Y,+Z
7 +X,-1/2-Y,-1/2+Z
8 -1/2+X,+Y,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.669(6)
_cell_length_b                   14.306(5)
_cell_length_c                   20.014(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4487(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8001
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    103
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288.00
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_T_max  0.910

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

_diffrn_ambient_temperature      103
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            34127
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.024
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5098
_reflns_number_gt                4202
_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          0.1104
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1807
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5098
_refine_ls_number_parameters     239
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0543P)²+23.6840P] 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         1.22
_refine_diff_density_min         -0.94
_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)
;
Ni Ni 0.3393 1.1124
;
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)
;
S S 0.1246 0.1234
;
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 0.41379(4) 0.28896(4) 0.05691(3) 0.02251(18) Uani 1 1 d . . . . .
Ni1 Ni 0.42776(6) 0.28412(7) 0.19361(5) 0.0233(2) Uani 1 1 d . . . . .
Cl1 Cl 0.50667(14) 0.34308(15) 0.28321(10) 0.0347(5) Uani 1 1 d . . . . .
S1 S 0.41020(13) 0.42015(14) 0.12764(10) 0.0282(4) Uani 1 1 d . . . . .
S2 S 0.54106(12) 0.25758(14) 0.11692(10) 0.0267(4) Uani 1 1 d . . . . .
N1 N 0.3000(4) 0.3125(5) 0.2315(4) 0.0336(16) Uani 1 1 d . . . . .
N2 N 0.4374(4) 0.1394(5) 0.2180(3) 0.0282(15) Uani 1 1 d . . . . .
C1 C 0.3007(5) 0.4464(6) 0.1514(5) 0.0346(19) Uani 1 1 d . . . . .
H2B H 0.301159 0.495388 0.186330 0.042 Uiso 1 1 calc R U . . .
H3A H 0.270163 0.471786 0.112088 0.042 Uiso 1 1 calc R U . . .
C2 C 0.2529(6) 0.3625(7) 0.1773(4) 0.040(2) Uani 1 1 d . . . . .
H4B H 0.196726 0.382919 0.194562 0.048 Uiso 1 1 calc R U . . .
H5A H 0.242549 0.318595 0.139878 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3048(6) 0.3734(7) 0.2914(5) 0.043(2) Uani 1 1 d . . . . .
H6A H 0.337567 0.429767 0.280691 0.051 Uiso 1 1 calc R U . . .
H7B H 0.246983 0.391099 0.305189 0.051 Uiso 1 1 calc R U . . .
H8C H 0.332889 0.339544 0.327818 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2497(6) 0.2277(7) 0.2499(5) 0.039(2) Uani 1 1 d . . . . .
H9B H 0.224219 0.201193 0.208843 0.047 Uiso 1 1 calc R U . . .
H10A H 0.202286 0.246924 0.279610 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3000(5) 0.1530(6) 0.2842(5) 0.038(2) Uani 1 1 d . . . . .
H11B H 0.259935 0.110941 0.307849 0.046 Uiso 1 1 calc R U . . .
H12A H 0.337070 0.182506 0.318226 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3550(5) 0.0949(6) 0.2383(4) 0.0333(19) Uani 1 1 d . . . . .
H13B H 0.367735 0.034858 0.260683 0.040 Uiso 1 1 calc R U . . .
H14A H 0.321805 0.080640 0.197423 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4984(5) 0.1204(6) 0.2730(4) 0.0330(19) Uani 1 1 d . . . . .
H15A H 0.479121 0.152211 0.313676 0.040 Uiso 1 1 calc R U . . .
H16C H 0.501182 0.052908 0.281169 0.040 Uiso 1 1 calc R U . . .
H17B H 0.555068 0.143463 0.260581 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4689(5) 0.0903(6) 0.1582(4) 0.0306(18) Uani 1 1 d . . . . .
H18A H 0.423522 0.090747 0.123752 0.037 Uiso 1 1 calc R U . . .
H19B H 0.480540 0.024339 0.169953 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5491(5) 0.1329(6) 0.1288(4) 0.0341(19) Uani 1 1 d . . . . .
H20B H 0.561099 0.102979 0.085160 0.041 Uiso 1 1 calc R U . . .
H21A H 0.597822 0.119518 0.158791 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3423(5) 0.2144(6) -0.0203(4) 0.0291(18) Uani 1 1 d . . . . .
C11 C 0.4308(5) 0.2054(5) -0.0338(4) 0.0266(17) Uani 1 1 d . . . . .
C12 C 0.4652(5) 0.2971(5) -0.0476(4) 0.0234(16) Uani 1 1 d . . . . .
C13 C 0.3978(4) 0.3614(5) -0.0413(4) 0.0212(15) Uani 1 1 d . . . . .
C14 C 0.3201(5) 0.3115(5) -0.0229(4) 0.0253(17) Uani 1 1 d . . . . .
C15 C 0.2797(6) 0.1357(6) -0.0097(5) 0.042(2) Uani 1 1 d . . . . .
H22A H 0.222873 0.161655 -0.001242 0.050 Uiso 1 1 calc R U . . .
H23C H 0.277959 0.096305 -0.049734 0.050 Uiso 1 1 calc R U . . .
H24B H 0.297710 0.098099 0.028706 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4785(6) 0.1160(6) -0.0412(4) 0.035(2) Uani 1 1 d . . . . .
H25B H 0.538651 0.129488 -0.050394 0.042 Uiso 1 1 calc R U . . .
H26C H 0.473875 0.079854 0.000232 0.042 Uiso 1 1 calc R U . . .
H27A H 0.454276 0.079938 -0.078242 0.042 Uiso 1 1 calc R U . . .
C17 C 0.5562(5) 0.3161(6) -0.0646(4) 0.0267(17) Uani 1 1 d . . . . .
C18 C 0.4014(5) 0.4644(6) -0.0525(4) 0.0317(18) Uani 1 1 d . . . . .
H28B H 0.344923 0.491630 -0.044497 0.038 Uiso 1 1 calc R U . . .
H29C H 0.442811 0.492351 -0.021693 0.038 Uiso 1 1 calc R U . . .
H30A H 0.418873 0.476980 -0.098645 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2326(5) 0.3519(6) -0.0186(4) 0.035(2) Uani 1 1 d . . . . .
H31B H 0.235989 0.420163 -0.021773 0.042 Uiso 1 1 calc R U . . .
H32A H 0.197687 0.327700 -0.055331 0.042 Uiso 1 1 calc R U . . .
H33C H 0.206709 0.334411 0.024172 0.042 Uiso 1 1 calc R U . . .
H1 H 0.351(6) 0.235(6) 0.125(4) 0.04(3) Uiso 1 1 d . . . . .
H35 H 0.573429 0.277020 -0.101759 0.013 Uiso 1 1 d . U . . .
H36 H 0.563041 0.380600 -0.077571 0.013 Uiso 1 1 d . U . . .
H34 H 0.592310 0.303130 -0.027161 0.013 Uiso 1 1 d . U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_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 C10 2.186(8) . ?
Rh1 C11 2.191(7) . ?
Rh1 C14 2.194(7) . ?
Rh1 C13 2.236(7) . ?
Rh1 C12 2.244(7) . ?
Rh1 S1 2.352(2) . ?
Rh1 S2 2.371(2) . ?
Rh1 Ni1 2.7454(16) . ?
Rh1 H1 1.84(9) . ?
Ni1 N2 2.133(7) . ?
Ni1 N1 2.179(7) . ?
Ni1 Cl1 2.336(2) . ?
Ni1 S1 2.368(2) . ?
Ni1 S2 2.377(2) . ?
Ni1 H1 1.96(9) . ?
S1 C1 1.819(8) . ?
S2 C9 1.804(9) . ?
N1 C3 1.483(11) . ?
N1 C4 1.493(11) . ?
N1 C2 1.495(11) . ?
N2 C8 1.473(10) . ?
N2 C7 1.482(10) . ?
N2 C6 1.496(10) . ?
C1 C2 1.508(12) . ?
C1 H2B 0.9900 . ?
C1 H3A 0.9900 . ?
C2 H4B 0.9900 . ?
C2 H5A 0.9900 . ?
C3 H6A 0.9800 . ?
C3 H7B 0.9800 . ?
C3 H8C 0.9800 . ?
C4 C5 1.495(13) . ?
C4 H9B 0.9900 . ?
C4 H10A 0.9900 . ?
C5 C6 1.508(12) . ?
C5 H11B 0.9900 . ?
C5 H12A 0.9900 . ?
C6 H13B 0.9900 . ?
C6 H14A 0.9900 . ?
C7 H15A 0.9800 . ?
C7 H16C 0.9800 . ?
C7 H17B 0.9800 . ?
C8 C9 1.516(11) . ?
C8 H18A 0.9900 . ?
C8 H19B 0.9900 . ?
C9 H20B 0.9900 . ?
C9 H21A 0.9900 . ?
C10 C11 1.418(11) . ?
C10 C14 1.434(11) . ?
C10 C15 1.508(11) . ?
C11 C12 1.446(10) . ?
C11 C16 1.487(11) . ?
C12 C13 1.407(10) . ?
C12 C17 1.490(10) . ?
C13 C14 1.459(10) . ?
C13 C18 1.491(10) . ?
C14 C19 1.489(10) . ?
C15 H22A 0.9800 . ?
C15 H23C 0.9800 . ?
C15 H24B 0.9800 . ?
C16 H25B 0.9800 . ?
C16 H26C 0.9800 . ?
C16 H27A 0.9800 . ?
C17 H35 0.9686 . ?
C17 H36 0.9648 . ?
C17 H34 0.9572 . ?
C18 H28B 0.9800 . ?
C18 H29C 0.9800 . ?
C18 H30A 0.9800 . ?
C19 H31B 0.9800 . ?
C19 H32A 0.9800 . ?
C19 H33C 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
C10 Rh1 C11 37.8(3) . . ?
C10 Rh1 C14 38.2(3) . . ?
C11 Rh1 C14 63.8(3) . . ?
C10 Rh1 C13 63.1(3) . . ?
C11 Rh1 C13 62.5(3) . . ?
C14 Rh1 C13 38.4(3) . . ?
C10 Rh1 C12 63.3(3) . . ?
C11 Rh1 C12 38.0(3) . . ?
C14 Rh1 C12 63.5(3) . . ?
C13 Rh1 C12 36.6(3) . . ?
C10 Rh1 S1 143.4(2) . . ?
C11 Rh1 S1 159.7(2) . . ?
C14 Rh1 S1 107.8(2) . . ?
C13 Rh1 S1 99.0(2) . . ?
C12 Rh1 S1 121.9(2) . . ?
C10 Rh1 S2 134.1(2) . . ?
C11 Rh1 S2 102.4(2) . . ?
C14 Rh1 S2 163.7(2) . . ?
C13 Rh1 S2 128.86(18) . . ?
C12 Rh1 S2 100.4(2) . . ?
S1 Rh1 S2 82.32(7) . . ?
C10 Rh1 Ni1 137.1(2) . . ?
C11 Rh1 Ni1 143.4(2) . . ?
C14 Rh1 Ni1 141.5(2) . . ?
C13 Rh1 Ni1 153.7(2) . . ?
C12 Rh1 Ni1 154.3(2) . . ?
S1 Rh1 Ni1 54.70(6) . . ?
S2 Rh1 Ni1 54.79(5) . . ?
C10 Rh1 H1 92(3) . . ?
C11 Rh1 H1 117(3) . . ?
C14 Rh1 H1 104(3) . . ?
C13 Rh1 H1 141(3) . . ?
C12 Rh1 H1 154(3) . . ?
S1 Rh1 H1 83(3) . . ?
S2 Rh1 H1 90(3) . . ?
Ni1 Rh1 H1 46(3) . . ?
N2 Ni1 N1 99.6(3) . . ?
N2 Ni1 Cl1 97.88(19) . . ?
N1 Ni1 Cl1 98.7(2) . . ?
N2 Ni1 S1 159.05(19) . . ?
N1 Ni1 S1 86.2(2) . . ?
Cl1 Ni1 S1 101.11(8) . . ?
N2 Ni1 S2 86.54(19) . . ?
N1 Ni1 S2 160.2(2) . . ?
Cl1 Ni1 S2 99.09(9) . . ?
S1 Ni1 S2 81.84(8) . . ?
N2 Ni1 Rh1 104.97(18) . . ?
N1 Ni1 Rh1 105.61(19) . . ?
Cl1 Ni1 Rh1 142.95(7) . . ?
S1 Ni1 Rh1 54.15(6) . . ?
S2 Ni1 Rh1 54.57(6) . . ?
N2 Ni1 H1 82(3) . . ?
N1 Ni1 H1 75(3) . . ?
Cl1 Ni1 H1 174(3) . . ?
S1 Ni1 H1 80(3) . . ?
S2 Ni1 H1 87(3) . . ?
Rh1 Ni1 H1 42(3) . . ?
C1 S1 Rh1 110.2(3) . . ?
C1 S1 Ni1 97.7(3) . . ?
Rh1 S1 Ni1 71.15(7) . . ?
C9 S2 Rh1 108.2(3) . . ?
C9 S2 Ni1 97.2(3) . . ?
Rh1 S2 Ni1 70.65(7) . . ?
C3 N1 C4 107.7(7) . . ?
C3 N1 C2 109.3(7) . . ?
C4 N1 C2 107.9(7) . . ?
C3 N1 Ni1 110.2(5) . . ?
C4 N1 Ni1 114.8(5) . . ?
C2 N1 Ni1 106.9(5) . . ?
C8 N2 C7 107.5(6) . . ?
C8 N2 C6 107.9(6) . . ?
C7 N2 C6 106.1(6) . . ?
C8 N2 Ni1 107.5(5) . . ?
C7 N2 Ni1 113.2(5) . . ?
C6 N2 Ni1 114.4(5) . . ?
C2 C1 S1 113.2(6) . . ?
C2 C1 H2B 108.9 . . ?
S1 C1 H2B 108.9 . . ?
C2 C1 H3A 108.9 . . ?
S1 C1 H3A 108.9 . . ?
H2B C1 H3A 107.7 . . ?
N1 C2 C1 112.6(7) . . ?
N1 C2 H4B 109.1 . . ?
C1 C2 H4B 109.1 . . ?
N1 C2 H5A 109.1 . . ?
C1 C2 H5A 109.1 . . ?
H4B C2 H5A 107.8 . . ?
N1 C3 H6A 109.5 . . ?
N1 C3 H7B 109.5 . . ?
H6A C3 H7B 109.5 . . ?
N1 C3 H8C 109.5 . . ?
H6A C3 H8C 109.5 . . ?
H7B C3 H8C 109.5 . . ?
N1 C4 C5 114.6(7) . . ?
N1 C4 H9B 108.6 . . ?
C5 C4 H9B 108.6 . . ?
N1 C4 H10A 108.6 . . ?
C5 C4 H10A 108.6 . . ?
H9B C4 H10A 107.6 . . ?
C4 C5 C6 114.5(8) . . ?
C4 C5 H11B 108.6 . . ?
C6 C5 H11B 108.6 . . ?
C4 C5 H12A 108.6 . . ?
C6 C5 H12A 108.6 . . ?
H11B C5 H12A 107.6 . . ?
N2 C6 C5 115.1(7) . . ?
N2 C6 H13B 108.5 . . ?
C5 C6 H13B 108.5 . . ?
N2 C6 H14A 108.5 . . ?
C5 C6 H14A 108.5 . . ?
H13B C6 H14A 107.5 . . ?
N2 C7 H15A 109.5 . . ?
N2 C7 H16C 109.5 . . ?
H15A C7 H16C 109.5 . . ?
N2 C7 H17B 109.5 . . ?
H15A C7 H17B 109.5 . . ?
H16C C7 H17B 109.5 . . ?
N2 C8 C9 113.7(7) . . ?
N2 C8 H18A 108.8 . . ?
C9 C8 H18A 108.8 . . ?
N2 C8 H19B 108.8 . . ?
C9 C8 H19B 108.8 . . ?
H18A C8 H19B 107.7 . . ?
C8 C9 S2 113.0(6) . . ?
C8 C9 H20B 109.0 . . ?
S2 C9 H20B 109.0 . . ?
C8 C9 H21A 109.0 . . ?
S2 C9 H21A 109.0 . . ?
H20B C9 H21A 107.8 . . ?
C11 C10 C14 108.6(7) . . ?
C11 C10 C15 126.5(8) . . ?
C14 C10 C15 124.8(7) . . ?
C11 C10 Rh1 71.3(4) . . ?
C14 C10 Rh1 71.2(4) . . ?
C15 C10 Rh1 126.7(6) . . ?
C10 C11 C12 108.6(7) . . ?
C10 C11 C16 126.0(8) . . ?
C12 C11 C16 125.0(7) . . ?
C10 C11 Rh1 70.9(4) . . ?
C12 C11 Rh1 73.0(4) . . ?
C16 C11 Rh1 127.7(6) . . ?
C13 C12 C11 107.2(6) . . ?
C13 C12 C17 128.3(7) . . ?
C11 C12 C17 124.5(7) . . ?
C13 C12 Rh1 71.4(4) . . ?
C11 C12 Rh1 69.0(4) . . ?
C17 C12 Rh1 124.5(5) . . ?
C12 C13 C14 109.2(6) . . ?
C12 C13 C18 127.2(7) . . ?
C14 C13 C18 123.6(7) . . ?
C12 C13 Rh1 72.0(4) . . ?
C14 C13 Rh1 69.2(4) . . ?
C18 C13 Rh1 125.9(5) . . ?
C10 C14 C13 106.3(7) . . ?
C10 C14 C19 126.7(7) . . ?
C13 C14 C19 126.4(7) . . ?
C10 C14 Rh1 70.6(4) . . ?
C13 C14 Rh1 72.3(4) . . ?
C19 C14 Rh1 129.1(6) . . ?
C10 C15 H22A 109.5 . . ?
C10 C15 H23C 109.5 . . ?
H22A C15 H23C 109.5 . . ?
C10 C15 H24B 109.5 . . ?
H22A C15 H24B 109.5 . . ?
H23C C15 H24B 109.5 . . ?
C11 C16 H25B 109.5 . . ?
C11 C16 H26C 109.5 . . ?
H25B C16 H26C 109.5 . . ?
C11 C16 H27A 109.5 . . ?
H25B C16 H27A 109.5 . . ?
H26C C16 H27A 109.5 . . ?
C12 C17 H35 109.7 . . ?
C12 C17 H36 110.0 . . ?
H35 C17 H36 108.3 . . ?
C12 C17 H34 110.6 . . ?
H35 C17 H34 108.9 . . ?
H36 C17 H34 109.3 . . ?
C13 C18 H28B 109.5 . . ?
C13 C18 H29C 109.5 . . ?
H28B C18 H29C 109.5 . . ?
C13 C18 H30A 109.5 . . ?
H28B C18 H30A 109.5 . . ?
H29C C18 H30A 109.5 . . ?
C14 C19 H31B 109.5 . . ?
C14 C19 H32A 109.5 . . ?
H31B C19 H32A 109.5 . . ?
C14 C19 H33C 109.5 . . ?
H31B C19 H33C 109.5 . . ?
H32A C19 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 S1 C1 C2 50.1(7) . . . . ?
Ni1 S1 C1 C2 -22.5(7) . . . . ?
C3 N1 C2 C1 66.9(9) . . . . ?
C4 N1 C2 C1 -176.3(7) . . . . ?
Ni1 N1 C2 C1 -52.3(8) . . . . ?
S1 C1 C2 N1 51.6(9) . . . . ?
C3 N1 C4 C5 -83.2(9) . . . . ?
C2 N1 C4 C5 159.0(7) . . . . ?
Ni1 N1 C4 C5 39.9(9) . . . . ?
N1 C4 C5 C6 -77.6(10) . . . . ?
C8 N2 C6 C5 -161.7(7) . . . . ?
C7 N2 C6 C5 83.3(9) . . . . ?
Ni1 N2 C6 C5 -42.2(9) . . . . ?
C4 C5 C6 N2 79.6(10) . . . . ?
C7 N2 C8 C9 -70.4(8) . . . . ?
C6 N2 C8 C9 175.6(7) . . . . ?
Ni1 N2 C8 C9 51.8(8) . . . . ?
N2 C8 C9 S2 -49.8(9) . . . . ?
Rh1 S2 C9 C8 -51.3(7) . . . . ?
Ni1 S2 C9 C8 20.6(6) . . . . ?
C14 C10 C11 C12 -2.0(9) . . . . ?
C15 C10 C11 C12 174.0(8) . . . . ?
Rh1 C10 C11 C12 -63.7(5) . . . . ?
C14 C10 C11 C16 -174.9(7) . . . . ?
C15 C10 C11 C16 1.0(13) . . . . ?
Rh1 C10 C11 C16 123.3(8) . . . . ?
C14 C10 C11 Rh1 61.8(5) . . . . ?
C15 C10 C11 Rh1 -122.3(9) . . . . ?
C10 C11 C12 C13 0.9(9) . . . . ?
C16 C11 C12 C13 174.0(7) . . . . ?
Rh1 C11 C12 C13 -61.5(5) . . . . ?
C10 C11 C12 C17 -179.5(7) . . . . ?
C16 C11 C12 C17 -6.4(12) . . . . ?
Rh1 C11 C12 C17 118.1(8) . . . . ?
C10 C11 C12 Rh1 62.4(5) . . . . ?
C16 C11 C12 Rh1 -124.5(8) . . . . ?
C11 C12 C13 C14 0.5(8) . . . . ?
C17 C12 C13 C14 -179.1(7) . . . . ?
Rh1 C12 C13 C14 -59.5(5) . . . . ?
C11 C12 C13 C18 -178.2(7) . . . . ?
C17 C12 C13 C18 2.1(13) . . . . ?
Rh1 C12 C13 C18 121.8(8) . . . . ?
C11 C12 C13 Rh1 60.0(5) . . . . ?
C17 C12 C13 Rh1 -119.7(8) . . . . ?
C11 C10 C14 C13 2.2(9) . . . . ?
C15 C10 C14 C13 -173.8(8) . . . . ?
Rh1 C10 C14 C13 64.0(5) . . . . ?
C11 C10 C14 C19 173.4(8) . . . . ?
C15 C10 C14 C19 -2.6(13) . . . . ?
Rh1 C10 C14 C19 -124.8(8) . . . . ?
C11 C10 C14 Rh1 -61.8(5) . . . . ?
C15 C10 C14 Rh1 122.2(8) . . . . ?
C12 C13 C14 C10 -1.7(8) . . . . ?
C18 C13 C14 C10 177.1(7) . . . . ?
Rh1 C13 C14 C10 -62.8(5) . . . . ?
C12 C13 C14 C19 -172.9(8) . . . . ?
C18 C13 C14 C19 5.9(12) . . . . ?
Rh1 C13 C14 C19 125.9(8) . . . . ?
C12 C13 C14 Rh1 61.2(5) . . . . ?
C18 C13 C14 Rh1 -120.0(7) . . . . ?


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


