# Electronic Supplementary Material (ESI) for ChemComm.
# 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_Ir1a
_database_code_depnum_ccdc_archive 'CCDC 2070604'
loop_
_audit_author_name
_audit_author_address
'Yoshihito Kayaki'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-03-16 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C24 H38 Cl4 Ir2 O2'
_chemical_formula_moiety         'C24 H38 Cl4 Ir2 O2'
_chemical_formula_weight         884.81
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.496(3)
_cell_length_b                   14.455(5)
_cell_length_c                   11.052(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.660(5)
_cell_angle_gamma                90.0000
_cell_volume                     1350.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4862
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840.00
_exptl_absorpt_coefficient_mu    10.285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_T_max  0.735

#==============================================================================
# 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            10859
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.181
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3068
_reflns_number_gt                2398
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# 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          ?
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3068
_refine_ls_number_parameters     163
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0007Fo² + 0.3830σ(Fo²)]/(4Fo²)'
_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         5.550
_refine_diff_density_min         -1.620
_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)
;
Ir Ir -1.4442 7.9887
;
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)
;

#==============================================================================
# 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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.84413(2) 0.46471(2) 0.87785(2) 0.01246(8) Uani 1 4 d . . .
Cl1 Cl 1.12679(17) 0.50187(11) 0.90360(13) 0.0174(4) Uani 1 4 d . . .
Cl2 Cl 0.79544(19) 0.62609(11) 0.84437(14) 0.0206(4) Uani 1 4 d . . .
O1 O 1.0057(6) 0.3534(4) 0.3839(4) 0.0354(15) Uani 1 4 d . . .
C1 C 0.6446(7) 0.4193(5) 0.7566(5) 0.0182(16) Uani 1 4 d . . .
C2 C 0.6468(7) 0.3735(4) 0.8727(6) 0.0199(16) Uani 1 4 d . . .
C3 C 0.7878(7) 0.3188(4) 0.8916(6) 0.0194(16) Uani 1 4 d . . .
C4 C 0.8783(7) 0.3346(4) 0.7894(5) 0.0176(15) Uani 1 4 d . . .
C5 C 0.7913(7) 0.3974(4) 0.7079(5) 0.0179(15) Uani 1 4 d . . .
C6 C 0.5146(8) 0.4792(5) 0.6972(7) 0.028(2) Uani 1 4 d . . .
C7 C 0.5166(7) 0.3741(5) 0.9555(6) 0.0271(19) Uani 1 4 d . . .
C8 C 0.8343(8) 0.2588(5) 0.9979(6) 0.0257(18) Uani 1 4 d . . .
C9 C 1.0340(7) 0.2907(5) 0.7739(6) 0.0248(18) Uani 1 4 d . . .
C10 C 0.8391(8) 0.4285(5) 0.5858(6) 0.0233(17) Uani 1 4 d . . .
C11 C 0.7704(8) 0.3648(5) 0.4853(5) 0.0216(17) Uani 1 4 d . . .
C12 C 0.8451(7) 0.3805(5) 0.3679(5) 0.0242(18) Uani 1 4 d . . .
H1 H 0.55958 0.52287 0.64496 0.0329 Uiso 1 4 calc R . .
H2 H 0.43795 0.44178 0.65007 0.0334 Uiso 1 4 calc R . .
H3 H 0.464 0.51188 0.75838 0.0334 Uiso 1 4 calc R . .
H4 H 0.44404 0.42344 0.9327 0.0336 Uiso 1 4 calc R . .
H5 H 0.46142 0.31607 0.94863 0.0336 Uiso 1 4 calc R . .
H6 H 0.56079 0.38284 1.03807 0.0337 Uiso 1 4 calc R . .
H7 H 0.78343 0.19972 0.98635 0.0309 Uiso 1 4 calc R . .
H8 H 0.9469 0.25044 1.00732 0.0310 Uiso 1 4 calc R . .
H9 H 0.80143 0.28767 1.06949 0.0310 Uiso 1 4 calc R . .
H10 H 1.01772 0.22779 0.74764 0.0300 Uiso 1 4 calc R . .
H11 H 1.08476 0.32442 0.71384 0.0300 Uiso 1 4 calc R . .
H12 H 1.09975 0.29172 0.8497 0.0299 Uiso 1 4 calc R . .
H13 H 0.80013 0.49076 0.56907 0.0282 Uiso 1 4 calc R . .
H14 H 0.95356 0.4281 0.58824 0.0283 Uiso 1 4 calc R . .
H15 H 0.78978 0.30151 0.51206 0.0258 Uiso 1 4 calc R . .
H16 H 0.65729 0.37553 0.47199 0.0258 Uiso 1 4 calc R . .
H17 H 0.84565 0.44515 0.34466 0.0293 Uiso 1 4 calc R . .
H18 H 0.79763 0.34451 0.29967 0.0292 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR97
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ir1 Cl1 2.4497(16) yes .
Ir1 Cl1 2.4518(16) yes 3_767
Ir1 Cl2 2.3916(18) yes .
Ir1 C1 2.157(6) yes .
Ir1 C2 2.130(6) yes .
Ir1 C3 2.172(6) yes .
Ir1 C4 2.153(6) yes .
Ir1 C5 2.123(6) yes .
O1 C12 1.414(8) yes .
C1 C2 1.443(9) yes .
C1 C5 1.440(9) yes .
C1 C6 1.503(9) yes .
C2 C3 1.433(9) yes .
C2 C7 1.504(9) yes .
C3 C4 1.446(9) yes .
C3 C8 1.482(9) yes .
C4 C5 1.432(8) yes .
C4 C9 1.492(9) yes .
C5 C10 1.515(9) yes .
C10 C11 1.515(9) yes .
C11 C12 1.517(9) yes .
C6 H1 0.960 no .
C6 H2 0.960 no .
C6 H3 0.960 no .
C7 H4 0.960 no .
C7 H5 0.960 no .
C7 H6 0.960 no .
C8 H7 0.960 no .
C8 H8 0.960 no .
C8 H9 0.960 no .
C9 H10 0.960 no .
C9 H11 0.960 no .
C9 H12 0.960 no .
C10 H13 0.970 no .
C10 H14 0.970 no .
C11 H15 0.970 no .
C11 H16 0.970 no .
C12 H17 0.970 no .
C12 H18 0.970 no .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl1 Ir1 Cl1 80.79(5) yes . 3_767
Cl1 Ir1 Cl2 87.52(5) yes . .
Cl1 Ir1 C1 147.16(17) yes . .
Cl1 Ir1 C2 154.03(17) yes . .
Cl1 Ir1 C3 115.16(16) yes . .
Cl1 Ir1 C4 94.01(16) yes . .
Cl1 Ir1 C5 108.81(17) yes . .
Cl1 Ir1 Cl2 87.67(5) yes 3_767 .
Cl1 Ir1 C1 131.98(17) yes 3_767 .
Cl1 Ir1 C2 98.68(17) yes 3_767 .
Cl1 Ir1 C3 97.11(17) yes 3_767 .
Cl1 Ir1 C4 127.91(16) yes 3_767 .
Cl1 Ir1 C5 162.49(17) yes 3_767 .
Cl2 Ir1 C1 95.02(18) yes . .
Cl2 Ir1 C2 118.44(17) yes . .
Cl2 Ir1 C3 157.27(16) yes . .
Cl2 Ir1 C4 144.21(16) yes . .
Cl2 Ir1 C5 106.96(17) yes . .
C1 Ir1 C2 39.3(2) yes . .
C1 Ir1 C3 65.3(2) yes . .
C1 Ir1 C4 65.5(2) yes . .
C1 Ir1 C5 39.3(2) yes . .
C2 Ir1 C3 38.9(2) yes . .
C2 Ir1 C4 65.6(2) yes . .
C2 Ir1 C5 66.1(2) yes . .
C3 Ir1 C4 39.1(2) yes . .
C3 Ir1 C5 65.7(2) yes . .
C4 Ir1 C5 39.1(2) yes . .
Ir1 Cl1 Ir1 99.21(5) yes . 3_767
Ir1 C1 C2 69.3(3) yes . .
Ir1 C1 C5 69.1(3) yes . .
Ir1 C1 C6 126.5(5) yes . .
C2 C1 C5 107.2(5) yes . .
C2 C1 C6 126.7(6) yes . .
C5 C1 C6 126.1(6) yes . .
Ir1 C2 C1 71.3(3) yes . .
Ir1 C2 C3 72.1(3) yes . .
Ir1 C2 C7 127.2(4) yes . .
C1 C2 C3 108.7(5) yes . .
C1 C2 C7 126.4(5) yes . .
C3 C2 C7 124.7(6) yes . .
Ir1 C3 C2 68.9(3) yes . .
Ir1 C3 C4 69.7(3) yes . .
Ir1 C3 C8 125.5(4) yes . .
C2 C3 C4 107.5(5) yes . .
C2 C3 C8 126.3(6) yes . .
C4 C3 C8 126.2(6) yes . .
Ir1 C4 C3 71.2(3) yes . .
Ir1 C4 C5 69.3(3) yes . .
Ir1 C4 C9 125.8(4) yes . .
C3 C4 C5 108.1(5) yes . .
C3 C4 C9 124.6(5) yes . .
C5 C4 C9 127.3(6) yes . .
Ir1 C5 C1 71.6(3) yes . .
Ir1 C5 C4 71.5(3) yes . .
Ir1 C5 C10 126.9(4) yes . .
C1 C5 C4 108.4(5) yes . .
C1 C5 C10 125.8(5) yes . .
C4 C5 C10 125.6(6) yes . .
C5 C10 C11 110.7(6) yes . .
C10 C11 C12 111.9(5) yes . .
O1 C12 C11 109.4(5) yes . .
C1 C6 H1 108.803 no . .
C1 C6 H2 110.000 no . .
C1 C6 H3 109.697 no . .
H1 C6 H2 109.440 no . .
H1 C6 H3 109.446 no . .
H2 C6 H3 109.441 no . .
C2 C7 H4 109.630 no . .
C2 C7 H5 109.192 no . .
C2 C7 H6 109.679 no . .
H4 C7 H5 109.439 no . .
H4 C7 H6 109.443 no . .
H5 C7 H6 109.444 no . .
C3 C8 H7 109.500 no . .
C3 C8 H8 110.153 no . .
C3 C8 H9 108.841 no . .
H7 C8 H8 109.440 no . .
H7 C8 H9 109.442 no . .
H8 C8 H9 109.448 no . .
C4 C9 H10 109.556 no . .
C4 C9 H11 109.101 no . .
C4 C9 H12 109.835 no . .
H10 C9 H11 109.448 no . .
H10 C9 H12 109.446 no . .
H11 C9 H12 109.441 no . .
C5 C10 H13 109.192 no . .
C5 C10 H14 109.236 no . .
C11 C10 H13 108.935 no . .
C11 C10 H14 109.212 no . .
H13 C10 H14 109.502 no . .
C10 C11 H15 107.979 no . .
C10 C11 H16 108.561 no . .
C12 C11 H15 109.174 no . .
C12 C11 H16 109.721 no . .
H15 C11 H16 109.483 no . .
O1 C12 H17 105.621 no . .
O1 C12 H18 105.757 no . .
C11 C12 H17 112.585 no . .
C11 C12 H18 114.102 no . .
H17 C12 H18 108.860 no . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Ir1 Cl1 Ir1 0.00(5) no . . 3_767 3_767
Cl1 Ir1 Cl1 Ir1 -0.00(5) no 3_767 . . 3_767
Cl2 Ir1 Cl1 Ir1 88.04(6) no . . . 3_767
Cl1 Ir1 C1 C2 136.46(19) no . . . .
Cl1 Ir1 C1 C5 17.6(5) no . . . .
Cl1 Ir1 C1 C6 -102.6(4) no . . . .
C1 Ir1 Cl1 Ir1 -176.5(3) no . . . 3_767
Cl1 Ir1 C2 C1 -121.4(3) no . . . .
Cl1 Ir1 C2 C3 -3.8(6) no . . . .
Cl1 Ir1 C2 C7 116.6(4) no . . . .
C2 Ir1 Cl1 Ir1 -90.9(4) no . . . 3_767
Cl1 Ir1 C3 C2 178.16(13) no . . . .
Cl1 Ir1 C3 C4 -62.9(2) no . . . .
Cl1 Ir1 C3 C8 57.9(5) no . . . .
C3 Ir1 Cl1 Ir1 -93.58(19) no . . . 3_767
Cl1 Ir1 C4 C3 126.16(19) no . . . .
Cl1 Ir1 C4 C5 -115.2(2) no . . . .
Cl1 Ir1 C4 C9 6.5(4) no . . . .
C4 Ir1 Cl1 Ir1 -127.78(16) no . . . 3_767
Cl1 Ir1 C5 C1 -170.04(15) no . . . .
Cl1 Ir1 C5 C4 72.4(2) no . . . .
Cl1 Ir1 C5 C10 -48.6(4) no . . . .
C5 Ir1 Cl1 Ir1 -164.88(18) no . . . 3_767
Cl2 Ir1 Cl1 Ir1 -87.86(6) no . . 3_767 3_767
Cl1 Ir1 C1 C2 -38.9(3) no 3_767 . . .
Cl1 Ir1 C1 C5 -157.83(10) no 3_767 . . .
Cl1 Ir1 C1 C6 82.0(5) no 3_767 . . .
C1 Ir1 Cl1 Ir1 177.5(2) no . . 3_767 3_767
Cl1 Ir1 C2 C1 151.79(19) no 3_767 . . .
Cl1 Ir1 C2 C3 -90.6(2) no 3_767 . . .
Cl1 Ir1 C2 C7 29.8(4) no 3_767 . . .
C2 Ir1 Cl1 Ir1 153.71(17) no . . 3_767 3_767
Cl1 Ir1 C3 C2 95.0(2) no 3_767 . . .
Cl1 Ir1 C3 C4 -145.99(18) no 3_767 . . .
Cl1 Ir1 C3 C8 -25.3(4) no 3_767 . . .
C3 Ir1 Cl1 Ir1 114.44(17) no . . 3_767 3_767
Cl1 Ir1 C4 C3 44.7(3) no 3_767 . . .
Cl1 Ir1 C4 C5 163.34(10) no 3_767 . . .
Cl1 Ir1 C4 C9 -74.9(5) no 3_767 . . .
C4 Ir1 Cl1 Ir1 87.9(2) no . . 3_767 3_767
Cl2 Ir1 C1 C2 -130.3(2) no . . . .
Cl2 Ir1 C1 C5 110.8(2) no . . . .
Cl2 Ir1 C1 C6 -9.4(4) no . . . .
Cl2 Ir1 C2 C1 59.7(3) no . . . .
Cl2 Ir1 C2 C3 177.35(13) no . . . .
Cl2 Ir1 C2 C7 -62.3(5) no . . . .
Cl2 Ir1 C3 C2 -6.0(6) no . . . .
Cl2 Ir1 C3 C4 113.0(4) no . . . .
Cl2 Ir1 C3 C8 -126.3(4) no . . . .
Cl2 Ir1 C4 C3 -142.53(16) no . . . .
Cl2 Ir1 C4 C5 -23.9(4) no . . . .
Cl2 Ir1 C4 C9 97.8(4) no . . . .
Cl2 Ir1 C5 C1 -76.8(2) no . . . .
Cl2 Ir1 C5 C4 165.66(16) no . . . .
Cl2 Ir1 C5 C10 44.6(4) no . . . .
C1 Ir1 C2 C1 -0.0(3) no . . . .
C1 Ir1 C2 C3 117.6(4) no . . . .
C1 Ir1 C2 C7 -122.0(6) no . . . .
C2 Ir1 C1 C2 -0.0(3) no . . . .
C2 Ir1 C1 C5 -118.9(4) no . . . .
C2 Ir1 C1 C6 121.0(6) no . . . .
C1 Ir1 C3 C2 -38.2(2) no . . . .
C1 Ir1 C3 C4 80.8(3) no . . . .
C1 Ir1 C3 C8 -158.5(5) no . . . .
C3 Ir1 C1 C2 37.8(2) no . . . .
C3 Ir1 C1 C5 -81.1(3) no . . . .
C3 Ir1 C1 C6 158.7(5) no . . . .
C1 Ir1 C4 C3 -80.5(3) no . . . .
C1 Ir1 C4 C5 38.1(2) no . . . .
C1 Ir1 C4 C9 159.9(5) no . . . .
C4 Ir1 C1 C2 80.9(3) no . . . .
C4 Ir1 C1 C5 -38.0(2) no . . . .
C4 Ir1 C1 C6 -158.1(5) no . . . .
C1 Ir1 C5 C1 0.0(3) no . . . .
C1 Ir1 C5 C4 -117.5(4) no . . . .
C1 Ir1 C5 C10 121.4(6) no . . . .
C5 Ir1 C1 C2 118.9(4) no . . . .
C5 Ir1 C1 C5 -0.0(3) no . . . .
C5 Ir1 C1 C6 -120.1(6) no . . . .
C2 Ir1 C3 C2 -0.0(3) no . . . .
C2 Ir1 C3 C4 119.0(4) no . . . .
C2 Ir1 C3 C8 -120.3(6) no . . . .
C3 Ir1 C2 C1 -117.6(4) no . . . .
C3 Ir1 C2 C3 0.0(3) no . . . .
C3 Ir1 C2 C7 120.4(6) no . . . .
C2 Ir1 C4 C3 -37.1(2) no . . . .
C2 Ir1 C4 C5 81.5(3) no . . . .
C2 Ir1 C4 C9 -156.7(5) no . . . .
C4 Ir1 C2 C1 -80.4(3) no . . . .
C4 Ir1 C2 C3 37.2(2) no . . . .
C4 Ir1 C2 C7 157.6(5) no . . . .
C2 Ir1 C5 C1 37.4(2) no . . . .
C2 Ir1 C5 C4 -80.2(3) no . . . .
C2 Ir1 C5 C10 158.8(5) no . . . .
C5 Ir1 C2 C1 -37.3(2) no . . . .
C5 Ir1 C2 C3 80.3(3) no . . . .
C5 Ir1 C2 C7 -159.3(5) no . . . .
C3 Ir1 C4 C3 0.0(2) no . . . .
C3 Ir1 C4 C5 118.6(4) no . . . .
C3 Ir1 C4 C9 -119.6(6) no . . . .
C4 Ir1 C3 C2 -119.0(4) no . . . .
C4 Ir1 C3 C4 0.0(2) no . . . .
C4 Ir1 C3 C8 120.7(6) no . . . .
C3 Ir1 C5 C1 80.2(3) no . . . .
C3 Ir1 C5 C4 -37.4(2) no . . . .
C3 Ir1 C5 C10 -158.4(5) no . . . .
C5 Ir1 C3 C2 -81.6(3) no . . . .
C5 Ir1 C3 C4 37.4(2) no . . . .
C5 Ir1 C3 C8 158.2(5) no . . . .
C4 Ir1 C5 C1 117.5(4) no . . . .
C4 Ir1 C5 C4 0.0(3) no . . . .
C4 Ir1 C5 C10 -121.1(6) no . . . .
C5 Ir1 C4 C3 -118.6(4) no . . . .
C5 Ir1 C4 C5 0.0(3) no . . . .
C5 Ir1 C4 C9 121.7(6) no . . . .
Ir1 C1 C2 Ir1 0.000(11) no . . . .
Ir1 C1 C2 C3 -62.9(3) no . . . .
Ir1 C1 C2 C7 122.9(5) no . . . .
Ir1 C1 C5 Ir1 -0.0 no . . . .
Ir1 C1 C5 C4 62.4(3) no . . . .
Ir1 C1 C5 C10 -122.6(5) no . . . .
C2 C1 C5 Ir1 -59.1(4) no . . . .
C2 C1 C5 C4 3.4(6) no . . . .
C2 C1 C5 C10 178.3(5) no . . . .
C5 C1 C2 Ir1 58.9(4) no . . . .
C5 C1 C2 C3 -4.0(6) no . . . .
C5 C1 C2 C7 -178.2(5) no . . . .
C6 C1 C2 Ir1 -120.7(6) no . . . .
C6 C1 C2 C3 176.4(5) no . . . .
C6 C1 C2 C7 2.2(10) no . . . .
C6 C1 C5 Ir1 120.6(6) no . . . .
C6 C1 C5 C4 -177.0(5) no . . . .
C6 C1 C5 C10 -2.0(10) no . . . .
Ir1 C2 C3 Ir1 0.0 no . . . .
Ir1 C2 C3 C4 -59.3(3) no . . . .
Ir1 C2 C3 C8 119.3(5) no . . . .
C1 C2 C3 Ir1 62.4(4) no . . . .
C1 C2 C3 C4 3.0(6) no . . . .
C1 C2 C3 C8 -178.3(5) no . . . .
C7 C2 C3 Ir1 -123.3(6) no . . . .
C7 C2 C3 C4 177.3(5) no . . . .
C7 C2 C3 C8 -4.0(9) no . . . .
Ir1 C3 C4 Ir1 0.0 no . . . .
Ir1 C3 C4 C5 -59.8(3) no . . . .
Ir1 C3 C4 C9 121.0(5) no . . . .
C2 C3 C4 Ir1 58.8(4) no . . . .
C2 C3 C4 C5 -0.9(6) no . . . .
C2 C3 C4 C9 179.9(5) no . . . .
C8 C3 C4 Ir1 -119.8(6) no . . . .
C8 C3 C4 C5 -179.5(5) no . . . .
C8 C3 C4 C9 1.3(9) no . . . .
Ir1 C4 C5 Ir1 -0.0 no . . . .
Ir1 C4 C5 C1 -62.5(3) no . . . .
Ir1 C4 C5 C10 122.6(5) no . . . .
C3 C4 C5 Ir1 60.9(4) no . . . .
C3 C4 C5 C1 -1.5(6) no . . . .
C3 C4 C5 C10 -176.5(5) no . . . .
C9 C4 C5 Ir1 -119.9(6) no . . . .
C9 C4 C5 C1 177.6(5) no . . . .
C9 C4 C5 C10 2.7(10) no . . . .
Ir1 C5 C10 C11 -176.7(3) no . . . .
C1 C5 C10 C11 -83.5(7) no . . . .
C4 C5 C10 C11 90.5(7) no . . . .
C5 C10 C11 C12 -167.1(5) no . . . .
C10 C11 C12 O1 66.8(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 C9 3.431(7) no . .
Cl2 C6 3.476(7) no . .
O1 C10 2.963(8) no . .
C1 C11 3.374(9) no . .
C4 C11 3.423(8) no . .
C6 C7 3.233(10) no . .
C6 C10 3.213(10) no . .
C7 C8 3.167(9) no . .
C8 C9 3.170(10) no . .
C9 C10 3.218(9) no . .
Cl1 C12 3.478(7) no . 3_766
Cl2 O1 3.186(5) no . 3_766
O1 Cl2 3.186(5) no . 3_766
O1 C2 3.498(8) no . 4_665
O1 C3 3.451(8) no . 4_665
O1 C7 3.382(9) no . 4_665
O1 C8 3.364(8) no . 4_665
O1 C10 3.420(9) no . 3_766
C2 O1 3.498(8) no . 4_566
C3 O1 3.451(8) no . 4_566
C7 O1 3.382(9) no . 4_566
C8 O1 3.364(8) no . 4_566
C10 O1 3.420(9) no . 3_766
C12 Cl1 3.478(7) no . 3_766
Ir1 H1 3.4567 no . .
Ir1 H3 3.4346 no . .
Ir1 H4 3.5613 no . .
Ir1 H6 3.3424 no . .
Ir1 H8 3.4866 no . .
Ir1 H9 3.3643 no . .
Ir1 H11 3.5083 no . .
Ir1 H12 3.3465 no . .
Ir1 H13 3.4171 no . .
Ir1 H14 3.4607 no . .
Cl1 H6 3.1464 no . 3_767
Cl1 H9 3.1112 no . 3_767
Cl1 H11 3.3102 no . .
Cl1 H12 3.0997 no . .
Cl2 H1 3.1980 no . .
Cl2 H3 3.3211 no . .
Cl2 H8 3.1553 no . 3_767
O1 H13 3.4469 no . .
O1 H14 2.5800 no . .
O1 H15 2.5389 no . .
O1 H16 3.2216 no . .
C1 H4 2.7112 no . .
C1 H5 3.1313 no . .
C1 H6 3.3015 no . .
C1 H13 2.7655 no . .
C1 H14 3.3659 no . .
C1 H15 3.5185 no . .
C1 H16 3.2206 no . .
C2 H1 3.3438 no . .
C2 H2 3.0522 no . .
C2 H3 2.7611 no . .
C2 H7 2.9909 no . .
C2 H8 3.3360 no . .
C2 H9 2.7260 no . .
C3 H4 3.3594 no . .
C3 H5 2.9036 no . .
C3 H6 2.7951 no . .
C3 H10 2.9479 no . .
C3 H11 3.3482 no . .
C3 H12 2.7629 no . .
C4 H7 3.0874 no . .
C4 H8 2.7095 no . .
C4 H9 3.2963 no . .
C4 H13 3.3392 no . .
C4 H14 2.7315 no . .
C4 H15 3.1204 no . .
C5 H1 2.7162 no . .
C5 H2 3.0746 no . .
C5 H3 3.3297 no . .
C5 H10 3.1206 no . .
C5 H11 2.7020 no . .
C5 H12 3.2934 no . .
C5 H15 2.5694 no . .
C5 H16 2.7585 no . .
C6 H4 2.8442 no . .
C6 H13 2.9321 no . .
C6 H16 3.2417 no . .
C7 H2 3.5152 no . .
C7 H3 2.9534 no . .
C7 H7 3.3848 no . .
C7 H9 2.8987 no . .
C8 H5 3.2672 no . .
C8 H6 3.0021 no . .
C8 H10 3.3363 no . .
C8 H12 2.9538 no . .
C9 H7 3.5717 no . .
C9 H8 2.8136 no . .
C9 H14 2.8893 no . .
C9 H15 3.3941 no . .
C10 H1 2.8693 no . .
C10 H2 3.5544 no . .
C10 H11 2.8354 no . .
C10 H17 2.6822 no . .
C10 H18 3.3737 no . .
C11 H1 3.4879 no . .
C11 H11 3.5385 no . .
C12 H13 2.7928 no . .
C12 H14 2.6100 no . .
H1 H13 2.3310 no . .
H1 H16 3.0320 no . .
H2 H4 3.1303 no . .
H2 H13 3.3636 no . .
H2 H16 2.9978 no . .
H3 H4 2.3322 no . .
H3 H5 3.5273 no . .
H5 H7 3.2033 no . .
H5 H9 3.0880 no . .
H6 H7 3.3353 no . .
H6 H9 2.4602 no . .
H7 H10 3.4818 no . .
H7 H12 3.4745 no . .
H8 H10 3.0078 no . .
H8 H12 2.3502 no . .
H10 H14 3.4052 no . .
H10 H15 3.2665 no . .
H11 H14 2.2606 no . .
H11 H15 3.2033 no . .
H13 H15 2.8067 no . .
H13 H16 2.2675 no . .
H13 H17 2.6315 no . .
H14 H15 2.4005 no . .
H14 H16 2.8152 no . .
H14 H17 2.7680 no . .
H14 H18 3.5431 no . .
H15 H17 2.8518 no . .
H15 H18 2.4355 no . .
H16 H17 2.4491 no . .
H16 H18 2.3870 no . .
Cl1 H3 3.4221 no . 1_655
Cl1 H4 2.9124 no . 1_655
Cl1 H17 2.8804 no . 3_766
Cl1 H18 3.2673 no . 3_766
Cl2 H4 3.4222 no . 3_667
Cl2 H5 3.4176 no . 3_667
Cl2 H6 3.4117 no . 3_667
Cl2 H10 3.1209 no . 2_656
Cl2 H15 3.1142 no . 2_656
O1 H5 2.5904 no . 4_665
O1 H7 2.6291 no . 4_665
O1 H13 2.8095 no . 3_766
O1 H14 3.1882 no . 3_766
C6 H16 3.0821 no . 3_666
C6 H17 3.2397 no . 3_666
C7 H3 3.5550 no . 3_667
C7 H4 3.1815 no . 3_667
C7 H6 3.5765 no . 3_667
C7 H10 3.5475 no . 4_566
C7 H15 3.2837 no . 4_566
C8 H2 3.4234 no . 4_666
C8 H11 3.5545 no . 4_566
C8 H16 3.3970 no . 4_666
C8 H18 3.6000 no . 1_556
C9 H9 3.5444 no . 4_665
C9 H15 3.5067 no . 4_666
C9 H16 3.3480 no . 4_666
C9 H18 2.9649 no . 4_666
C10 H14 3.4301 no . 3_766
C10 H17 3.2696 no . 3_766
C11 H1 3.4312 no . 3_666
C11 H2 3.5593 no . 3_666
C11 H5 3.1244 no . 4_665
C11 H8 3.2428 no . 4_565
C11 H10 3.4909 no . 4_565
C11 H12 3.0061 no . 4_565
C12 H2 3.5113 no . 3_666
C12 H3 3.2467 no . 3_666
C12 H5 3.1095 no . 4_665
C12 H9 3.5456 no . 1_554
C12 H10 3.3495 no . 4_565
C12 H12 3.2396 no . 4_565
C12 H13 3.5529 no . 3_766
C12 H14 3.2645 no . 3_766
H1 C11 3.4312 no . 3_666
H1 H1 3.3301 no . 3_666
H1 H2 3.3026 no . 3_666
H1 H7 3.2866 no . 2_656
H1 H10 3.2815 no . 2_656
H1 H16 2.5985 no . 3_666
H1 H17 3.4867 no . 3_666
H2 C8 3.4234 no . 4_565
H2 C11 3.5593 no . 3_666
H2 C12 3.5113 no . 3_666
H2 H1 3.3026 no . 3_666
H2 H7 2.9517 no . 4_565
H2 H8 3.1998 no . 4_565
H2 H9 3.5965 no . 4_565
H2 H11 3.5770 no . 1_455
H2 H13 3.1530 no . 3_666
H2 H16 3.0386 no . 3_666
H2 H17 2.9167 no . 3_666
H3 Cl1 3.4221 no . 1_455
H3 C7 3.5550 no . 3_667
H3 C12 3.2467 no . 3_666
H3 H4 3.5518 no . 3_667
H3 H6 2.7413 no . 3_667
H3 H10 3.1259 no . 2_656
H3 H16 3.1106 no . 3_666
H3 H17 2.8306 no . 3_666
H3 H18 3.0627 no . 3_666
H4 Cl1 2.9124 no . 1_455
H4 Cl2 3.4222 no . 3_667
H4 C7 3.1815 no . 3_667
H4 H3 3.5518 no . 3_667
H4 H4 2.7815 no . 3_667
H4 H6 2.8196 no . 3_667
H4 H12 3.5345 no . 1_455
H5 Cl2 3.4176 no . 3_667
H5 O1 2.5904 no . 4_566
H5 C11 3.1244 no . 4_566
H5 C12 3.1095 no . 4_566
H5 H10 3.3526 no . 4_566
H5 H12 3.1777 no . 1_455
H5 H15 2.3892 no . 4_566
H5 H18 3.0956 no . 4_566
H6 Cl2 3.4117 no . 3_667
H6 C7 3.5765 no . 3_667
H6 H3 2.7413 no . 3_667
H6 H4 2.8196 no . 3_667
H6 H10 2.8676 no . 4_566
H6 H11 3.5655 no . 4_566
H6 H15 3.5148 no . 4_566
H6 H18 3.4011 no . 1_556
H7 O1 2.6291 no . 4_566
H7 H1 3.2866 no . 2_646
H7 H2 2.9517 no . 4_666
H7 H11 3.1826 no . 4_566
H7 H13 3.1491 no . 2_646
H7 H16 3.3758 no . 4_666
H8 C11 3.2428 no . 4_666
H8 H2 3.1998 no . 4_666
H8 H15 3.0037 no . 4_666
H8 H16 2.6078 no . 4_666
H9 C9 3.5444 no . 4_566
H9 C12 3.5456 no . 1_556
H9 H2 3.5965 no . 4_666
H9 H10 3.2669 no . 4_566
H9 H11 3.0229 no . 4_566
H9 H18 2.6766 no . 1_556
H10 Cl2 3.1209 no . 2_646
H10 C7 3.5475 no . 4_665
H10 C11 3.4909 no . 4_666
H10 C12 3.3495 no . 4_666
H10 H1 3.2815 no . 2_646
H10 H3 3.1259 no . 2_646
H10 H5 3.3526 no . 4_665
H10 H6 2.8676 no . 4_665
H10 H9 3.2669 no . 4_665
H10 H15 3.5679 no . 4_666
H10 H16 3.0339 no . 4_666
H10 H18 2.6092 no . 4_666
H11 C8 3.5545 no . 4_665
H11 H2 3.5770 no . 1_655
H11 H6 3.5655 no . 4_665
H11 H7 3.1826 no . 4_665
H11 H9 3.0229 no . 4_665
H11 H17 3.4551 no . 3_766
H11 H18 3.1297 no . 4_666
H12 C11 3.0061 no . 4_666
H12 C12 3.2396 no . 4_666
H12 H4 3.5345 no . 1_655
H12 H5 3.1777 no . 1_655
H12 H15 2.6591 no . 4_666
H12 H16 2.7893 no . 4_666
H12 H18 2.6820 no . 4_666
H13 O1 2.8095 no . 3_766
H13 C12 3.5529 no . 3_766
H13 H2 3.1530 no . 3_666
H13 H7 3.1491 no . 2_656
H13 H14 3.0814 no . 3_766
H13 H17 3.2027 no . 3_766
H14 O1 3.1882 no . 3_766
H14 C10 3.4301 no . 3_766
H14 C12 3.2645 no . 3_766
H14 H13 3.0814 no . 3_766
H14 H14 3.0085 no . 3_766
H14 H17 2.5626 no . 3_766
H15 Cl2 3.1142 no . 2_646
H15 C7 3.2837 no . 4_665
H15 C9 3.5067 no . 4_565
H15 H5 2.3892 no . 4_665
H15 H6 3.5148 no . 4_665
H15 H8 3.0037 no . 4_565
H15 H10 3.5679 no . 4_565
H15 H12 2.6591 no . 4_565
H16 C6 3.0821 no . 3_666
H16 C8 3.3970 no . 4_565
H16 C9 3.3480 no . 4_565
H16 H1 2.5985 no . 3_666
H16 H2 3.0386 no . 3_666
H16 H3 3.1106 no . 3_666
H16 H7 3.3758 no . 4_565
H16 H8 2.6078 no . 4_565
H16 H10 3.0339 no . 4_565
H16 H12 2.7893 no . 4_565
H17 Cl1 2.8804 no . 3_766
H17 C6 3.2397 no . 3_666
H17 C10 3.2696 no . 3_766
H17 H1 3.4867 no . 3_666
H17 H2 2.9167 no . 3_666
H17 H3 2.8306 no . 3_666
H17 H11 3.4551 no . 3_766
H17 H13 3.2027 no . 3_766
H17 H14 2.5626 no . 3_766
H18 Cl1 3.2673 no . 3_766
H18 C8 3.6000 no . 1_554
H18 C9 2.9649 no . 4_565
H18 H3 3.0627 no . 3_666
H18 H5 3.0956 no . 4_665
H18 H6 3.4011 no . 1_554
H18 H9 2.6766 no . 1_554
H18 H10 2.6092 no . 4_565
H18 H11 3.1297 no . 4_565
H18 H12 2.6820 no . 4_565
####################################################################### 
# 
# 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_Rh2b
_database_code_depnum_ccdc_archive 'CCDC 2070606'
loop_
_audit_author_name
_audit_author_address
'Yoshihito Kayaki'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-03-16 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C32 H33 Cl F5 N2 O3 Rh S'
_chemical_formula_moiety         'C32 H33 Cl F5 N2 O3 Rh S'
_chemical_formula_weight         759.03
_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 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.3245(11)
_cell_length_b                   19.219(3)
_cell_length_c                   20.158(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3225.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10317
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544.00
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  0.971

#==============================================================================
# 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            26837
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.174
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7331
_reflns_number_gt                5244
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# 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          ?
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7331
_refine_ls_number_parameters     439
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0008Fo² + 0.5300σ(Fo²)]/(4Fo²)'
_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         2.650
_refine_diff_density_min         -1.470
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3203 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.01(3)

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)
;
F F 0.0171 0.0103
;
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)
;
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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.35600(4) 0.62023(2) 0.55593(2) 0.01426(7) Uani 1 4 d . . .
Cl1 Cl 0.57958(13) 0.69658(5) 0.53462(6) 0.0224(3) Uani 1 4 d . . .
S1 S 0.63081(13) 0.51828(5) 0.49733(5) 0.0170(2) Uani 1 4 d . . .
F1 F 0.4693(3) 0.39251(13) 0.55713(15) 0.0323(7) Uani 1 4 d . . .
F2 F 0.5116(4) 0.25833(14) 0.52902(17) 0.0434(9) Uani 1 4 d . . .
F3 F 0.6970(4) 0.21921(14) 0.42524(17) 0.0410(9) Uani 1 4 d . . .
F4 F 0.8490(4) 0.31684(15) 0.35158(14) 0.0435(9) Uani 1 4 d . . .
F5 F 0.8216(4) 0.44987(14) 0.37940(14) 0.0356(8) Uani 1 4 d . . .
O1 O -0.2321(4) 0.3857(2) 0.6451(2) 0.0489(12) Uani 1 4 d . . .
O2 O 0.6663(3) 0.51490(15) 0.56678(13) 0.0205(8) Uani 1 4 d . . .
O3 O 0.7415(3) 0.55421(15) 0.45501(16) 0.0240(8) Uani 1 4 d . . .
N1 N 0.2732(5) 0.65448(19) 0.46253(17) 0.0210(9) Uani 1 4 d . . .
N2 N 0.4486(4) 0.54016(17) 0.48811(17) 0.0163(9) Uani 1 4 d . . .
C1 C 0.1264(5) 0.6283(2) 0.60353(18) 0.0170(9) Uani 1 4 d . . .
C2 C 0.2367(6) 0.6773(2) 0.6323(2) 0.0183(11) Uani 1 4 d . . .
C3 C 0.3651(5) 0.6385(2) 0.66273(18) 0.0173(10) Uani 1 4 d . . .
C4 C 0.3370(5) 0.5660(2) 0.65137(19) 0.0173(10) Uani 1 4 d . . .
C5 C 0.1899(5) 0.5597(2) 0.6127(2) 0.0200(11) Uani 1 4 d . . .
C6 C -0.0287(5) 0.6450(3) 0.5697(3) 0.0311(14) Uani 1 4 d . . .
C7 C 0.2196(6) 0.7544(2) 0.6349(2) 0.0240(12) Uani 1 4 d . . .
C8 C 0.5043(6) 0.6673(3) 0.6994(2) 0.0306(13) Uani 1 4 d . . .
C9 C 0.4275(6) 0.5082(2) 0.6816(2) 0.0288(13) Uani 1 4 d . . .
C10 C 0.1134(6) 0.4928(2) 0.5912(2) 0.0235(12) Uani 1 4 d . . .
C11 C -0.0050(6) 0.4652(3) 0.6414(3) 0.0315(14) Uani 1 4 d . . .
C12 C -0.0809(6) 0.3981(3) 0.6163(3) 0.0375(15) Uani 1 4 d . . .
C13 C 0.6463(5) 0.4284(2) 0.4709(2) 0.0173(9) Uani 1 4 d . . .
C14 C 0.5678(5) 0.3768(2) 0.5068(2) 0.0222(11) Uani 1 4 d . . .
C15 C 0.5860(5) 0.3064(2) 0.4923(2) 0.0241(12) Uani 1 4 d . . .
C16 C 0.6819(5) 0.2866(2) 0.4397(3) 0.0255(11) Uani 1 4 d . . .
C17 C 0.7571(6) 0.3367(3) 0.4029(2) 0.0255(13) Uani 1 4 d . . .
C18 C 0.7407(6) 0.4056(3) 0.4185(2) 0.0254(12) Uani 1 4 d . . .
C19 C 0.2458(5) 0.5943(2) 0.4181(2) 0.0172(10) Uani 1 4 d . . .
C20 C 0.4015(5) 0.5512(2) 0.4180(2) 0.0181(10) Uani 1 4 d . . .
C21 C 0.1883(5) 0.6172(2) 0.34996(19) 0.0182(10) Uani 1 4 d . . .
C22 C 0.0295(6) 0.6070(2) 0.3319(2) 0.0235(12) Uani 1 4 d . . .
C23 C -0.0264(6) 0.6308(3) 0.2707(2) 0.0278(13) Uani 1 4 d . . .
C24 C 0.0754(7) 0.6642(3) 0.2284(2) 0.0334(14) Uani 1 4 d . . .
C25 C 0.2327(7) 0.6752(3) 0.2457(2) 0.0329(15) Uani 1 4 d . . .
C26 C 0.2894(6) 0.6516(3) 0.3066(2) 0.0283(13) Uani 1 4 d . . .
C27 C 0.3779(6) 0.4840(2) 0.3797(2) 0.0245(11) Uani 1 4 d . . .
C28 C 0.2779(6) 0.4321(3) 0.4044(3) 0.0337(14) Uani 1 4 d . . .
C29 C 0.2606(7) 0.3692(3) 0.3709(3) 0.0469(18) Uani 1 4 d . . .
C30 C 0.3468(8) 0.3577(3) 0.3128(3) 0.0527(18) Uani 1 4 d . . .
C31 C 0.4440(9) 0.4086(3) 0.2889(3) 0.0510(18) Uani 1 4 d . . .
C32 C 0.4604(7) 0.4719(3) 0.3217(2) 0.0330(14) Uani 1 4 d . . .
H1 H 0.1695 0.67598 0.45464 0.0253 Uiso 1 4 calc R . .
H2 H 0.3374 0.68046 0.43093 0.0254 Uiso 1 4 calc R . .
H3 H -0.07672 0.60286 0.55342 0.0373 Uiso 1 4 calc R . .
H4 H -0.09998 0.66674 0.6008 0.0375 Uiso 1 4 calc R . .
H5 H -0.00925 0.676 0.53324 0.0375 Uiso 1 4 calc R . .
H6 H 0.16819 0.76685 0.67587 0.0289 Uiso 1 4 calc R . .
H7 H 0.32313 0.77619 0.6326 0.0290 Uiso 1 4 calc R . .
H8 H 0.15473 0.76971 0.59836 0.0287 Uiso 1 4 calc R . .
H9 H 0.60244 0.65398 0.6778 0.0370 Uiso 1 4 calc R . .
H10 H 0.49661 0.71711 0.70044 0.0369 Uiso 1 4 calc R . .
H11 H 0.50385 0.64957 0.74391 0.0370 Uiso 1 4 calc R . .
H12 H 0.416 0.51026 0.72895 0.0349 Uiso 1 4 calc R . .
H13 H 0.38534 0.4648 0.66565 0.0348 Uiso 1 4 calc R . .
H14 H 0.5391 0.51162 0.67013 0.0347 Uiso 1 4 calc R . .
H15 H 0.0569 0.50002 0.54966 0.0283 Uiso 1 4 calc R . .
H16 H 0.197 0.45823 0.5849 0.0282 Uiso 1 4 calc R . .
H17 H 0.05209 0.4562 0.68248 0.0377 Uiso 1 4 calc R . .
H18 H -0.08654 0.50034 0.64891 0.0378 Uiso 1 4 calc R . .
H19 H -0.0181 0.35672 0.62543 0.0449 Uiso 1 4 calc R . .
H20 H -0.10419 0.39962 0.56917 0.0451 Uiso 1 4 calc R . .
H21 H 0.16138 0.56548 0.43797 0.0208 Uiso 1 4 calc R . .
H22 H 0.4853 0.57854 0.39588 0.0218 Uiso 1 4 calc R . .
H23 H -0.04019 0.58441 0.3608 0.0282 Uiso 1 4 calc R . .
H24 H -0.13265 0.62298 0.25857 0.0335 Uiso 1 4 calc R . .
H25 H 0.03712 0.68073 0.18807 0.0402 Uiso 1 4 calc R . .
H26 H 0.30134 0.69792 0.21647 0.0396 Uiso 1 4 calc R . .
H27 H 0.39639 0.65882 0.31795 0.0341 Uiso 1 4 calc R . .
H28 H 0.22078 0.43978 0.44337 0.0403 Uiso 1 4 calc R . .
H29 H 0.19182 0.33483 0.38659 0.0562 Uiso 1 4 calc R . .
H30 H 0.33968 0.31544 0.29045 0.0632 Uiso 1 4 calc R . .
H31 H 0.50103 0.40084 0.24993 0.0612 Uiso 1 4 calc R . .
H32 H 0.52685 0.5063 0.30442 0.0396 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR97
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Rh1 Cl1 2.4087(11) yes .
Rh1 N1 2.110(4) yes .
Rh1 N2 2.198(3) yes .
Rh1 C1 2.144(4) yes .
Rh1 C2 2.135(4) yes .
Rh1 C3 2.183(4) yes .
Rh1 C4 2.193(4) yes .
Rh1 C5 2.139(4) yes .
S1 O2 1.432(3) yes .
S1 O3 1.433(3) yes .
S1 N2 1.585(4) yes .
S1 C13 1.812(4) yes .
F1 C14 1.339(5) yes .
F2 C15 1.336(5) yes .
F3 C16 1.334(5) yes .
F4 C17 1.343(6) yes .
F5 C18 1.341(6) yes .
O1 C12 1.406(7) yes .
N1 C19 1.480(6) yes .
N2 C20 1.483(5) yes .
C1 C2 1.438(6) yes .
C1 C5 1.431(6) yes .
C1 C6 1.495(6) yes .
C2 C3 1.441(6) yes .
C2 C7 1.488(6) yes .
C3 C4 1.431(6) yes .
C3 C8 1.482(7) yes .
C4 C5 1.456(6) yes .
C4 C9 1.475(6) yes .
C5 C10 1.501(6) yes .
C10 C11 1.509(7) yes .
C11 C12 1.522(7) yes .
C13 C14 1.391(6) yes .
C13 C18 1.387(6) yes .
C14 C15 1.392(6) yes .
C15 C16 1.381(7) yes .
C16 C17 1.366(7) yes .
C17 C18 1.368(7) yes .
C19 C20 1.537(6) yes .
C19 C21 1.521(6) yes .
C20 C27 1.518(6) yes .
C21 C22 1.385(6) yes .
C21 C26 1.383(6) yes .
C22 C23 1.395(6) yes .
C23 C24 1.363(7) yes .
C24 C25 1.371(8) yes .
C25 C26 1.390(7) yes .
C27 C28 1.391(7) yes .
C27 C32 1.376(7) yes .
C28 C29 1.392(8) yes .
C29 C30 1.391(9) yes .
C30 C31 1.359(9) yes .
C31 C32 1.392(8) yes .
N1 H1 0.970 no .
N1 H2 0.970 no .
C6 H3 0.960 no .
C6 H4 0.960 no .
C6 H5 0.960 no .
C7 H6 0.960 no .
C7 H7 0.960 no .
C7 H8 0.960 no .
C8 H9 0.960 no .
C8 H10 0.960 no .
C8 H11 0.960 no .
C9 H12 0.960 no .
C9 H13 0.960 no .
C9 H14 0.960 no .
C10 H15 0.970 no .
C10 H16 0.970 no .
C11 H17 0.970 no .
C11 H18 0.970 no .
C12 H19 0.970 no .
C12 H20 0.970 no .
C19 H21 0.980 no .
C20 H22 0.980 no .
C22 H23 0.930 no .
C23 H24 0.930 no .
C24 H25 0.930 no .
C25 H26 0.930 no .
C26 H27 0.930 no .
C28 H28 0.930 no .
C29 H29 0.930 no .
C30 H30 0.930 no .
C31 H31 0.930 no .
C32 H32 0.930 no .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl1 Rh1 N1 84.45(11) yes . .
Cl1 Rh1 N2 92.55(9) yes . .
Cl1 Rh1 C1 136.44(11) yes . .
Cl1 Rh1 C2 100.08(12) yes . .
Cl1 Rh1 C3 92.92(12) yes . .
Cl1 Rh1 C4 120.10(12) yes . .
Cl1 Rh1 C5 157.85(12) yes . .
N1 Rh1 N2 77.18(13) yes . .
N1 Rh1 C1 94.91(14) yes . .
N1 Rh1 C2 109.31(15) yes . .
N1 Rh1 C3 147.27(15) yes . .
N1 Rh1 C4 155.10(15) yes . .
N1 Rh1 C5 115.85(15) yes . .
N2 Rh1 C1 129.90(14) yes . .
N2 Rh1 C2 166.22(15) yes . .
N2 Rh1 C3 135.55(14) yes . .
N2 Rh1 C4 103.80(14) yes . .
N2 Rh1 C5 100.31(15) yes . .
C1 Rh1 C2 39.26(16) yes . .
C1 Rh1 C3 65.04(15) yes . .
C1 Rh1 C4 64.99(15) yes . .
C1 Rh1 C5 39.05(16) yes . .
C2 Rh1 C3 38.98(16) yes . .
C2 Rh1 C4 65.05(16) yes . .
C2 Rh1 C5 65.98(17) yes . .
C3 Rh1 C4 38.16(15) yes . .
C3 Rh1 C5 65.29(16) yes . .
C4 Rh1 C5 39.25(16) yes . .
O2 S1 O3 118.11(18) yes . .
O2 S1 N2 108.91(18) yes . .
O2 S1 C13 103.25(18) yes . .
O3 S1 N2 114.67(18) yes . .
O3 S1 C13 103.80(19) yes . .
N2 S1 C13 106.67(19) yes . .
Rh1 N1 C19 110.2(3) yes . .
Rh1 N2 S1 116.65(18) yes . .
Rh1 N2 C20 113.6(2) yes . .
S1 N2 C20 113.8(3) yes . .
Rh1 C1 C2 70.0(2) yes . .
Rh1 C1 C5 70.3(2) yes . .
Rh1 C1 C6 125.5(3) yes . .
C2 C1 C5 108.4(4) yes . .
C2 C1 C6 126.5(4) yes . .
C5 C1 C6 125.1(4) yes . .
Rh1 C2 C1 70.7(2) yes . .
Rh1 C2 C3 72.3(2) yes . .
Rh1 C2 C7 125.6(3) yes . .
C1 C2 C3 107.8(4) yes . .
C1 C2 C7 127.3(4) yes . .
C3 C2 C7 124.8(4) yes . .
Rh1 C3 C2 68.7(2) yes . .
Rh1 C3 C4 71.3(2) yes . .
Rh1 C3 C8 125.4(3) yes . .
C2 C3 C4 108.3(4) yes . .
C2 C3 C8 126.8(4) yes . .
C4 C3 C8 124.9(4) yes . .
Rh1 C4 C3 70.5(2) yes . .
Rh1 C4 C5 68.3(2) yes . .
Rh1 C4 C9 133.1(3) yes . .
C3 C4 C5 107.7(4) yes . .
C3 C4 C9 125.7(4) yes . .
C5 C4 C9 126.0(4) yes . .
Rh1 C5 C1 70.7(2) yes . .
Rh1 C5 C4 72.4(2) yes . .
Rh1 C5 C10 125.9(3) yes . .
C1 C5 C4 107.6(4) yes . .
C1 C5 C10 126.5(4) yes . .
C4 C5 C10 125.7(4) yes . .
C5 C10 C11 112.6(4) yes . .
C10 C11 C12 110.2(4) yes . .
O1 C12 C11 112.2(4) yes . .
S1 C13 C14 119.6(3) yes . .
S1 C13 C18 124.4(3) yes . .
C14 C13 C18 115.9(4) yes . .
F1 C14 C13 121.4(4) yes . .
F1 C14 C15 116.4(4) yes . .
C13 C14 C15 122.2(4) yes . .
F2 C15 C14 120.4(4) yes . .
F2 C15 C16 120.2(4) yes . .
C14 C15 C16 119.4(4) yes . .
F3 C16 C15 119.3(4) yes . .
F3 C16 C17 121.5(4) yes . .
C15 C16 C17 119.2(4) yes . .
F4 C17 C16 118.6(4) yes . .
F4 C17 C18 120.6(4) yes . .
C16 C17 C18 120.8(4) yes . .
F5 C18 C13 122.2(4) yes . .
F5 C18 C17 115.4(4) yes . .
C13 C18 C17 122.4(4) yes . .
N1 C19 C20 107.0(3) yes . .
N1 C19 C21 111.6(3) yes . .
C20 C19 C21 114.8(3) yes . .
N2 C20 C19 107.4(3) yes . .
N2 C20 C27 113.3(3) yes . .
C19 C20 C27 110.5(3) yes . .
C19 C21 C22 119.9(4) yes . .
C19 C21 C26 121.2(4) yes . .
C22 C21 C26 118.8(4) yes . .
C21 C22 C23 120.3(4) yes . .
C22 C23 C24 120.0(5) yes . .
C23 C24 C25 120.5(5) yes . .
C24 C25 C26 119.9(5) yes . .
C21 C26 C25 120.5(5) yes . .
C20 C27 C28 120.4(4) yes . .
C20 C27 C32 120.7(4) yes . .
C28 C27 C32 118.8(4) yes . .
C27 C28 C29 120.7(5) yes . .
C28 C29 C30 119.6(5) yes . .
C29 C30 C31 119.4(5) yes . .
C30 C31 C32 121.3(6) yes . .
C27 C32 C31 120.2(5) yes . .
Rh1 N1 H1 124.739 no . .
Rh1 N1 H2 124.501 no . .
C19 N1 H1 95.571 no . .
C19 N1 H2 95.173 no . .
H1 N1 H2 99.405 no . .
C1 C6 H3 109.561 no . .
C1 C6 H4 109.220 no . .
C1 C6 H5 109.708 no . .
H3 C6 H4 109.443 no . .
H3 C6 H5 109.446 no . .
H4 C6 H5 109.448 no . .
C2 C7 H6 108.802 no . .
C2 C7 H7 110.314 no . .
C2 C7 H8 109.375 no . .
H6 C7 H7 109.441 no . .
H6 C7 H8 109.443 no . .
H7 C7 H8 109.450 no . .
C3 C8 H9 109.873 no . .
C3 C8 H10 109.341 no . .
C3 C8 H11 109.294 no . .
H9 C8 H10 109.446 no . .
H9 C8 H11 109.437 no . .
H10 C8 H11 109.435 no . .
C4 C9 H12 109.180 no . .
C4 C9 H13 109.256 no . .
C4 C9 H14 110.064 no . .
H12 C9 H13 109.440 no . .
H12 C9 H14 109.444 no . .
H13 C9 H14 109.441 no . .
C5 C10 H15 109.388 no . .
C5 C10 H16 108.633 no . .
C11 C10 H15 108.254 no . .
C11 C10 H16 108.416 no . .
H15 C10 H16 109.493 no . .
C10 C11 H17 108.394 no . .
C10 C11 H18 108.478 no . .
C12 C11 H17 109.683 no . .
C12 C11 H18 110.547 no . .
H17 C11 H18 109.473 no . .
O1 C12 H19 105.354 no . .
O1 C12 H20 103.373 no . .
C11 C12 H19 114.046 no . .
C11 C12 H20 112.554 no . .
H19 C12 H20 108.521 no . .
N1 C19 H21 107.765 no . .
C20 C19 H21 107.572 no . .
C21 C19 H21 107.812 no . .
N2 C20 H22 108.746 no . .
C19 C20 H22 108.253 no . .
C27 C20 H22 108.505 no . .
C21 C22 H23 119.759 no . .
C23 C22 H23 119.925 no . .
C22 C23 H24 119.806 no . .
C24 C23 H24 120.203 no . .
C23 C24 H25 119.660 no . .
C25 C24 H25 119.814 no . .
C24 C25 H26 119.866 no . .
C26 C25 H26 120.254 no . .
C21 C26 H27 119.894 no . .
C25 C26 H27 119.616 no . .
C27 C28 H28 119.595 no . .
C29 C28 H28 119.678 no . .
C28 C29 H29 121.022 no . .
C30 C29 H29 119.377 no . .
C29 C30 H30 120.975 no . .
C31 C30 H30 119.627 no . .
C30 C31 H31 119.244 no . .
C32 C31 H31 119.446 no . .
C27 C32 H32 119.721 no . .
C31 C32 H32 120.095 no . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Rh1 N1 C19 123.9(2) no . . . .
Cl1 Rh1 N2 S1 49.76(18) no . . . .
Cl1 Rh1 N2 C20 -85.57(18) no . . . .
Cl1 Rh1 C1 C2 -27.7(2) no . . . .
Cl1 Rh1 C1 C5 -146.83(9) no . . . .
Cl1 Rh1 C1 C6 93.5(3) no . . . .
Cl1 Rh1 C2 C1 161.03(12) no . . . .
Cl1 Rh1 C2 C3 -82.11(15) no . . . .
Cl1 Rh1 C2 C7 38.4(3) no . . . .
Cl1 Rh1 C3 C2 102.44(14) no . . . .
Cl1 Rh1 C3 C4 -138.39(15) no . . . .
Cl1 Rh1 C3 C8 -18.4(3) no . . . .
Cl1 Rh1 C4 C3 50.0(2) no . . . .
Cl1 Rh1 C4 C5 169.27(8) no . . . .
Cl1 Rh1 C4 C9 -71.1(4) no . . . .
Cl1 Rh1 C5 C1 91.3(3) no . . . .
Cl1 Rh1 C5 C4 -25.3(4) no . . . .
Cl1 Rh1 C5 C10 -147.04(18) no . . . .
N1 Rh1 N2 S1 133.5(2) no . . . .
N1 Rh1 N2 C20 -1.86(19) no . . . .
N2 Rh1 N1 C19 30.0(2) no . . . .
N1 Rh1 C1 C2 -114.79(16) no . . . .
N1 Rh1 C1 C5 126.06(16) no . . . .
N1 Rh1 C1 C6 6.4(3) no . . . .
C1 Rh1 N1 C19 -99.9(2) no . . . .
N1 Rh1 C2 C1 73.42(19) no . . . .
N1 Rh1 C2 C3 -169.71(15) no . . . .
N1 Rh1 C2 C7 -49.2(4) no . . . .
C2 Rh1 N1 C19 -137.4(2) no . . . .
N1 Rh1 C3 C2 18.2(4) no . . . .
N1 Rh1 C3 C4 137.3(2) no . . . .
N1 Rh1 C3 C8 -102.7(4) no . . . .
C3 Rh1 N1 C19 -149.4(2) no . . . .
N1 Rh1 C4 C3 -119.5(3) no . . . .
N1 Rh1 C4 C5 -0.3(4) no . . . .
N1 Rh1 C4 C9 119.4(4) no . . . .
C4 Rh1 N1 C19 -65.2(4) no . . . .
N1 Rh1 C5 C1 -63.5(2) no . . . .
N1 Rh1 C5 C4 179.88(14) no . . . .
N1 Rh1 C5 C10 58.1(3) no . . . .
C5 Rh1 N1 C19 -65.4(3) no . . . .
N2 Rh1 C1 C2 167.82(13) no . . . .
N2 Rh1 C1 C5 48.7(2) no . . . .
N2 Rh1 C1 C6 -71.0(3) no . . . .
C1 Rh1 N2 S1 -140.87(19) no . . . .
C1 Rh1 N2 C20 83.8(2) no . . . .
N2 Rh1 C3 C2 -160.92(14) no . . . .
N2 Rh1 C3 C4 -41.7(3) no . . . .
N2 Rh1 C3 C8 78.2(3) no . . . .
C3 Rh1 N2 S1 -47.0(3) no . . . .
C3 Rh1 N2 C20 177.63(19) no . . . .
N2 Rh1 C4 C3 151.31(15) no . . . .
N2 Rh1 C4 C5 -89.47(17) no . . . .
N2 Rh1 C4 C9 30.2(4) no . . . .
C4 Rh1 N2 S1 -72.1(2) no . . . .
C4 Rh1 N2 C20 152.6(2) no . . . .
N2 Rh1 C5 C1 -144.16(15) no . . . .
N2 Rh1 C5 C4 99.23(17) no . . . .
N2 Rh1 C5 C10 -22.5(3) no . . . .
C5 Rh1 N2 S1 -112.1(2) no . . . .
C5 Rh1 N2 C20 112.5(2) no . . . .
C1 Rh1 C2 C1 0.00(16) no . . . .
C1 Rh1 C2 C3 116.9(3) no . . . .
C1 Rh1 C2 C7 -122.6(4) no . . . .
C2 Rh1 C1 C2 0.00(18) no . . . .
C2 Rh1 C1 C5 -119.1(3) no . . . .
C2 Rh1 C1 C6 121.2(4) no . . . .
C1 Rh1 C3 C2 -38.51(16) no . . . .
C1 Rh1 C3 C4 80.65(19) no . . . .
C1 Rh1 C3 C8 -159.4(3) no . . . .
C3 Rh1 C1 C2 38.24(14) no . . . .
C3 Rh1 C1 C5 -80.91(17) no . . . .
C3 Rh1 C1 C6 159.4(3) no . . . .
C1 Rh1 C4 C3 -80.79(19) no . . . .
C1 Rh1 C4 C5 38.43(15) no . . . .
C1 Rh1 C4 C9 158.1(4) no . . . .
C4 Rh1 C1 C2 80.53(17) no . . . .
C4 Rh1 C1 C5 -38.62(15) no . . . .
C4 Rh1 C1 C6 -158.3(3) no . . . .
C1 Rh1 C5 C1 0.00(16) no . . . .
C1 Rh1 C5 C4 -116.6(3) no . . . .
C1 Rh1 C5 C10 121.6(4) no . . . .
C5 Rh1 C1 C2 119.1(3) no . . . .
C5 Rh1 C1 C5 0.00(18) no . . . .
C5 Rh1 C1 C6 -119.7(4) no . . . .
C2 Rh1 C3 C2 0.00(19) no . . . .
C2 Rh1 C3 C4 119.2(3) no . . . .
C2 Rh1 C3 C8 -120.8(4) no . . . .
C3 Rh1 C2 C1 -116.9(3) no . . . .
C3 Rh1 C2 C3 0.00(17) no . . . .
C3 Rh1 C2 C7 120.5(4) no . . . .
C2 Rh1 C4 C3 -37.29(17) no . . . .
C2 Rh1 C4 C5 81.93(19) no . . . .
C2 Rh1 C4 C9 -158.4(4) no . . . .
C4 Rh1 C2 C1 -80.35(19) no . . . .
C4 Rh1 C2 C3 36.52(16) no . . . .
C4 Rh1 C2 C7 157.0(4) no . . . .
C2 Rh1 C5 C1 37.24(17) no . . . .
C2 Rh1 C5 C4 -79.38(19) no . . . .
C2 Rh1 C5 C10 158.9(4) no . . . .
C5 Rh1 C2 C1 -37.04(16) no . . . .
C5 Rh1 C2 C3 79.82(19) no . . . .
C5 Rh1 C2 C7 -159.7(4) no . . . .
C3 Rh1 C4 C3 -0.00(19) no . . . .
C3 Rh1 C4 C5 119.2(3) no . . . .
C3 Rh1 C4 C9 -121.2(5) no . . . .
C4 Rh1 C3 C2 -119.2(3) no . . . .
C4 Rh1 C3 C4 -0.00(19) no . . . .
C4 Rh1 C3 C8 120.0(4) no . . . .
C3 Rh1 C5 C1 80.20(19) no . . . .
C3 Rh1 C5 C4 -36.41(16) no . . . .
C3 Rh1 C5 C10 -158.2(4) no . . . .
C5 Rh1 C3 C2 -81.73(19) no . . . .
C5 Rh1 C3 C4 37.43(17) no . . . .
C5 Rh1 C3 C8 157.4(3) no . . . .
C4 Rh1 C5 C1 116.6(3) no . . . .
C4 Rh1 C5 C4 -0.00(17) no . . . .
C4 Rh1 C5 C10 -121.7(4) no . . . .
C5 Rh1 C4 C3 -119.2(3) no . . . .
C5 Rh1 C4 C5 -0.00(19) no . . . .
C5 Rh1 C4 C9 119.6(4) no . . . .
O2 S1 N2 Rh1 39.8(2) no . . . .
O2 S1 N2 C20 175.1(2) no . . . .
O2 S1 C13 C14 48.9(3) no . . . .
O2 S1 C13 C18 -127.0(3) no . . . .
O3 S1 N2 Rh1 -95.0(2) no . . . .
O3 S1 N2 C20 40.2(3) no . . . .
O3 S1 C13 C14 172.7(3) no . . . .
O3 S1 C13 C18 -3.2(4) no . . . .
N2 S1 C13 C14 -65.8(3) no . . . .
N2 S1 C13 C18 118.3(3) no . . . .
C13 S1 N2 Rh1 150.66(19) no . . . .
C13 S1 N2 C20 -74.1(2) no . . . .
Rh1 N1 C19 C20 -52.8(3) no . . . .
Rh1 N1 C19 C21 -179.2(2) no . . . .
Rh1 N2 C20 C19 -25.0(3) no . . . .
Rh1 N2 C20 C27 -147.3(2) no . . . .
S1 N2 C20 C19 -161.6(2) no . . . .
S1 N2 C20 C27 76.0(3) no . . . .
Rh1 C1 C2 Rh1 -0.000(11) no . . . .
Rh1 C1 C2 C3 -63.2(2) no . . . .
Rh1 C1 C2 C7 120.5(4) no . . . .
Rh1 C1 C5 Rh1 0.000(11) no . . . .
Rh1 C1 C5 C4 63.4(2) no . . . .
Rh1 C1 C5 C10 -120.9(4) no . . . .
C2 C1 C5 Rh1 -59.9(3) no . . . .
C2 C1 C5 C4 3.5(4) no . . . .
C2 C1 C5 C10 179.2(3) no . . . .
C5 C1 C2 Rh1 60.1(3) no . . . .
C5 C1 C2 C3 -3.1(4) no . . . .
C5 C1 C2 C7 -179.4(3) no . . . .
C6 C1 C2 Rh1 -120.0(4) no . . . .
C6 C1 C2 C3 176.8(4) no . . . .
C6 C1 C2 C7 0.5(7) no . . . .
C6 C1 C5 Rh1 120.1(4) no . . . .
C6 C1 C5 C4 -176.4(3) no . . . .
C6 C1 C5 C10 -0.7(6) no . . . .
Rh1 C2 C3 Rh1 0.000(10) no . . . .
Rh1 C2 C3 C4 -60.6(2) no . . . .
Rh1 C2 C3 C8 119.0(4) no . . . .
C1 C2 C3 Rh1 62.2(3) no . . . .
C1 C2 C3 C4 1.5(4) no . . . .
C1 C2 C3 C8 -178.8(3) no . . . .
C7 C2 C3 Rh1 -121.4(4) no . . . .
C7 C2 C3 C4 177.9(4) no . . . .
C7 C2 C3 C8 -2.4(7) no . . . .
Rh1 C3 C4 Rh1 0.0 no . . . .
Rh1 C3 C4 C5 -58.4(2) no . . . .
Rh1 C3 C4 C9 129.7(4) no . . . .
C2 C3 C4 Rh1 59.0(3) no . . . .
C2 C3 C4 C5 0.6(4) no . . . .
C2 C3 C4 C9 -171.3(3) no . . . .
C8 C3 C4 Rh1 -120.6(4) no . . . .
C8 C3 C4 C5 -179.0(3) no . . . .
C8 C3 C4 C9 9.0(6) no . . . .
Rh1 C4 C5 Rh1 0.000(11) no . . . .
Rh1 C4 C5 C1 -62.3(2) no . . . .
Rh1 C4 C5 C10 122.0(4) no . . . .
C3 C4 C5 Rh1 59.7(3) no . . . .
C3 C4 C5 C1 -2.5(4) no . . . .
C3 C4 C5 C10 -178.3(3) no . . . .
C9 C4 C5 Rh1 -128.3(4) no . . . .
C9 C4 C5 C1 169.4(4) no . . . .
C9 C4 C5 C10 -6.4(7) no . . . .
Rh1 C5 C10 C11 -176.9(2) no . . . .
C1 C5 C10 C11 -85.4(5) no . . . .
C4 C5 C10 C11 89.6(5) no . . . .
C5 C10 C11 C12 178.9(3) no . . . .
C10 C11 C12 O1 -155.5(4) no . . . .
S1 C13 C14 F1 5.9(5) no . . . .
S1 C13 C14 C15 -174.5(3) no . . . .
S1 C13 C18 F5 -4.7(6) no . . . .
S1 C13 C18 C17 175.7(3) no . . . .
C14 C13 C18 F5 179.3(4) no . . . .
C14 C13 C18 C17 -0.4(6) no . . . .
C18 C13 C14 F1 -177.8(4) no . . . .
C18 C13 C14 C15 1.7(6) no . . . .
F1 C14 C15 F2 -2.1(6) no . . . .
F1 C14 C15 C16 178.0(3) no . . . .
C13 C14 C15 F2 178.3(4) no . . . .
C13 C14 C15 C16 -1.6(6) no . . . .
F2 C15 C16 F3 1.2(6) no . . . .
F2 C15 C16 C17 -179.9(3) no . . . .
C14 C15 C16 F3 -178.9(4) no . . . .
C14 C15 C16 C17 0.1(6) no . . . .
F3 C16 C17 F4 -0.6(7) no . . . .
F3 C16 C17 C18 -179.8(4) no . . . .
C15 C16 C17 F4 -179.5(4) no . . . .
C15 C16 C17 C18 1.2(7) no . . . .
F4 C17 C18 F5 0.0(7) no . . . .
F4 C17 C18 C13 179.7(4) no . . . .
C16 C17 C18 F5 179.2(4) no . . . .
C16 C17 C18 C13 -1.1(7) no . . . .
N1 C19 C20 N2 49.6(4) no . . . .
N1 C19 C20 C27 173.6(3) no . . . .
N1 C19 C21 C22 -106.8(4) no . . . .
N1 C19 C21 C26 69.6(5) no . . . .
C20 C19 C21 C22 131.2(4) no . . . .
C20 C19 C21 C26 -52.4(5) no . . . .
C21 C19 C20 N2 174.0(3) no . . . .
C21 C19 C20 C27 -61.9(4) no . . . .
N2 C20 C27 C28 52.1(5) no . . . .
N2 C20 C27 C32 -124.9(4) no . . . .
C19 C20 C27 C28 -68.4(5) no . . . .
C19 C20 C27 C32 114.5(4) no . . . .
C19 C21 C22 C23 177.0(3) no . . . .
C19 C21 C26 C25 -176.9(4) no . . . .
C22 C21 C26 C25 -0.4(7) no . . . .
C26 C21 C22 C23 0.5(6) no . . . .
C21 C22 C23 C24 -0.0(7) no . . . .
C22 C23 C24 C25 -0.4(7) no . . . .
C23 C24 C25 C26 0.4(7) no . . . .
C24 C25 C26 C21 -0.0(7) no . . . .
C20 C27 C28 C29 -177.5(4) no . . . .
C20 C27 C32 C31 176.7(4) no . . . .
C28 C27 C32 C31 -0.4(7) no . . . .
C32 C27 C28 C29 -0.4(7) no . . . .
C27 C28 C29 C30 1.3(8) no . . . .
C28 C29 C30 C31 -1.4(9) no . . . .
C29 C30 C31 C32 0.6(10) no . . . .
C30 C31 C32 C27 0.3(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Rh1 O2 3.289(3) no . .
Cl1 S1 3.5341(14) no . .
Cl1 O3 3.447(3) no . .
Cl1 C8 3.426(5) no . .
S1 F1 3.017(3) no . .
S1 F5 3.147(3) no . .
S1 C27 3.238(5) no . .
F1 F2 2.664(4) no . .
F1 O2 2.874(4) no . .
F1 N2 3.165(4) no . .
F1 C9 3.370(5) no . .
F1 C16 3.588(5) no . .
F1 C28 3.549(6) no . .
F2 F3 2.706(5) no . .
F2 C17 3.592(6) no . .
F3 F4 2.707(4) no . .
F4 F5 2.627(4) no . .
F4 C15 3.589(6) no . .
F5 O3 2.606(4) no . .
F5 C16 3.560(5) no . .
F5 C32 3.252(6) no . .
O2 C4 3.375(5) no . .
O2 C9 3.054(6) no . .
O2 C14 3.030(5) no . .
O3 C18 2.949(6) no . .
O3 C20 2.928(5) no . .
N1 C6 3.318(6) no . .
N1 C22 3.447(6) no . .
N1 C26 3.147(6) no . .
N2 C10 3.597(6) no . .
N2 C14 3.315(6) no . .
N2 C28 3.030(6) no . .
C1 C11 3.407(6) no . .
C4 C11 3.450(7) no . .
C6 C7 3.228(7) no . .
C6 C10 3.185(7) no . .
C7 C8 3.179(7) no . .
C8 C9 3.145(7) no . .
C9 C10 3.201(7) no . .
C13 C16 2.812(6) no . .
C13 C20 3.297(6) no . .
C13 C27 3.085(6) no . .
C13 C28 3.348(7) no . .
C13 C32 3.485(6) no . .
C14 C17 2.731(6) no . .
C14 C28 3.349(7) no . .
C15 C18 2.741(7) no . .
C18 C27 3.464(7) no . .
C18 C31 3.596(8) no . .
C18 C32 3.298(7) no . .
C19 C28 3.141(7) no . .
C19 C32 3.535(7) no . .
C20 C26 3.104(6) no . .
C21 C24 2.775(6) no . .
C21 C27 3.066(6) no . .
C22 C25 2.756(7) no . .
C23 C26 2.756(7) no . .
C27 C30 2.790(7) no . .
C28 C31 2.745(8) no . .
C29 C32 2.765(8) no . .
Cl1 N1 3.286(4) no . 3_566
Cl1 C6 3.481(5) no . 1_655
F1 F3 3.143(4) no . 3_456
F1 O1 3.057(5) no . 1_655
F2 F3 2.810(4) no . 3_456
F2 F4 3.117(4) no . 3_456
F2 C16 2.946(5) no . 3_456
F2 C17 3.116(6) no . 3_456
F3 F1 3.143(4) no . 3_556
F3 F2 2.810(4) no . 3_556
F3 C12 3.338(6) no . 3_556
F3 C25 3.596(6) no . 4_645
F4 F2 3.117(4) no . 3_556
F4 C8 3.316(6) no . 2_664
F4 C24 3.406(6) no . 4_645
F4 C25 3.424(6) no . 4_645
F4 C29 3.592(7) no . 1_655
O1 F1 3.057(5) no . 1_455
O1 O2 3.062(5) no . 1_455
O1 C14 3.252(6) no . 1_455
O1 C23 3.248(6) no . 2_465
O1 C24 3.451(7) no . 2_465
O2 O1 3.062(5) no . 1_655
O2 C6 3.563(6) no . 1_655
O2 C11 3.266(6) no . 1_655
O2 C12 3.234(6) no . 1_655
O3 C6 3.471(6) no . 1_655
O3 C22 3.597(5) no . 1_655
N1 Cl1 3.286(4) no . 3_466
C3 C30 3.503(7) no . 2_565
C6 Cl1 3.481(5) no . 1_455
C6 O2 3.563(6) no . 1_455
C6 O3 3.471(6) no . 1_455
C8 F4 3.316(6) no . 2_665
C8 C24 3.599(7) no . 3_566
C9 C23 3.322(7) no . 2_565
C9 C24 3.445(7) no . 2_565
C11 O2 3.266(6) no . 1_455
C12 F3 3.338(6) no . 3_456
C12 O2 3.234(6) no . 1_455
C14 O1 3.252(6) no . 1_655
C16 F2 2.946(5) no . 3_556
C17 F2 3.116(6) no . 3_556
C22 O3 3.597(5) no . 1_455
C23 O1 3.248(6) no . 2_464
C23 C9 3.322(7) no . 2_564
C24 F4 3.406(6) no . 4_655
C24 O1 3.451(7) no . 2_464
C24 C8 3.599(7) no . 3_466
C24 C9 3.445(7) no . 2_564
C25 F3 3.596(6) no . 4_655
C25 F4 3.424(6) no . 4_655
C29 F4 3.592(7) no . 1_455
C30 C3 3.503(7) no . 2_564
Rh1 H5 3.2562 no . .
Rh1 H7 3.3835 no . .
Rh1 H8 3.4340 no . .
Rh1 H9 3.2657 no . .
Rh1 H14 3.4612 no . .
Rh1 H15 3.3990 no . .
Rh1 H16 3.4332 no . .
Rh1 H21 3.0637 no . .
Rh1 H22 3.4943 no . .
Cl1 H2 2.9205 no . .
Cl1 H7 3.2863 no . .
Cl1 H9 3.0062 no . .
Cl1 H10 3.4360 no . .
S1 H14 3.5683 no . .
S1 H22 2.6440 no . .
F1 H13 2.6841 no . .
F1 H14 3.2813 no . .
F1 H16 2.6547 no . .
F1 H28 3.2194 no . .
F5 H32 3.0792 no . .
O1 H17 2.8280 no . .
O1 H18 2.5154 no . .
O2 H9 3.5265 no . .
O2 H13 3.2203 no . .
O2 H14 2.3379 no . .
O3 H22 2.4873 no . .
N1 H3 3.5812 no . .
N1 H5 2.7804 no . .
N1 H22 2.6558 no . .
N1 H23 3.5811 no . .
N1 H27 3.0908 no . .
N2 H1 3.5594 no . .
N2 H2 3.0753 no . .
N2 H15 3.5734 no . .
N2 H16 3.2672 no . .
N2 H21 2.6414 no . .
N2 H28 2.8520 no . .
C1 H1 3.1588 no . .
C1 H6 3.0565 no . .
C1 H7 3.3328 no . .
C1 H8 2.7308 no . .
C1 H15 2.7548 no . .
C1 H16 3.3414 no . .
C1 H18 3.1662 no . .
C1 H21 3.5607 no . .
C2 H3 3.3734 no . .
C2 H4 2.8804 no . .
C2 H5 2.8594 no . .
C2 H9 3.2118 no . .
C2 H10 2.6751 no . .
C2 H11 3.2088 no . .
C3 H6 2.9737 no . .
C3 H7 2.7375 no . .
C3 H8 3.3332 no . .
C3 H12 2.8348 no . .
C3 H13 3.3432 no . .
C3 H14 2.8401 no . .
C4 H9 2.8328 no . .
C4 H10 3.3429 no . .
C4 H11 2.8262 no . .
C4 H15 3.3540 no . .
C4 H16 2.7288 no . .
C4 H17 3.2363 no . .
C5 H3 2.6540 no . .
C5 H4 3.1801 no . .
C5 H5 3.2111 no . .
C5 H12 3.1519 no . .
C5 H13 2.6669 no . .
C5 H14 3.2622 no . .
C5 H17 2.6931 no . .
C5 H18 2.6705 no . .
C5 H21 3.5324 no . .
C6 H1 2.9075 no . .
C6 H6 3.5717 no . .
C6 H8 2.9008 no . .
C6 H15 2.9032 no . .
C6 H18 3.2416 no . .
C6 H21 3.4473 no . .
C7 H4 3.2226 no . .
C7 H5 3.1778 no . .
C7 H10 2.7524 no . .
C8 H6 3.4229 no . .
C8 H7 2.9100 no . .
C8 H12 3.1630 no . .
C8 H14 3.0631 no . .
C9 H9 3.1591 no . .
C9 H11 3.0605 no . .
C9 H16 2.8987 no . .
C9 H17 3.2807 no . .
C10 H3 2.7498 no . .
C10 H13 2.7692 no . .
C10 H19 2.9171 no . .
C10 H20 2.5846 no . .
C10 H21 3.4136 no . .
C10 H28 3.2732 no . .
C11 H3 3.2412 no . .
C11 H13 3.2857 no . .
C12 H15 2.6374 no . .
C12 H16 2.6624 no . .
C13 H22 3.5231 no . .
C13 H28 3.5926 no . .
C14 H28 3.3833 no . .
C18 H32 3.4932 no . .
C19 H5 3.5157 no . .
C19 H15 3.5755 no . .
C19 H23 2.6536 no . .
C19 H27 2.6812 no . .
C19 H28 3.0197 no . .
C20 H1 3.1660 no . .
C20 H2 2.5536 no . .
C20 H27 2.8881 no . .
C20 H28 2.6672 no . .
C20 H32 2.6597 no . .
C21 H1 2.3990 no . .
C21 H2 2.3845 no . .
C21 H22 2.7426 no . .
C21 H24 3.2470 no . .
C21 H26 3.2460 no . .
C22 H1 3.0397 no . .
C22 H2 3.5425 no . .
C22 H21 2.5328 no . .
C22 H25 3.2275 no . .
C22 H27 3.2246 no . .
C23 H26 3.2099 no . .
C24 H23 3.2246 no . .
C24 H27 3.2257 no . .
C25 H24 3.2131 no . .
C26 H1 3.1817 no . .
C26 H2 2.5981 no . .
C26 H21 3.3004 no . .
C26 H22 2.8059 no . .
C26 H23 3.2236 no . .
C26 H25 3.2296 no . .
C26 H32 3.4221 no . .
C27 H21 2.6609 no . .
C27 H27 3.5868 no . .
C27 H29 3.2615 no . .
C27 H31 3.2328 no . .
C28 H21 2.8235 no . .
C28 H22 3.3065 no . .
C28 H30 3.2507 no . .
C28 H32 3.2236 no . .
C29 H31 3.2125 no . .
C30 H28 3.2431 no . .
C30 H32 3.2307 no . .
C31 H29 3.2085 no . .
C32 H22 2.5452 no . .
C32 H28 3.2206 no . .
C32 H30 3.2327 no . .
H1 H3 3.1845 no . .
H1 H5 2.1736 no . .
H1 H8 3.4138 no . .
H1 H21 2.1512 no . .
H1 H22 3.4382 no . .
H1 H23 3.1181 no . .
H1 H27 3.3569 no . .
H2 H5 3.5480 no . .
H2 H21 2.6553 no . .
H2 H22 2.4191 no . .
H2 H27 2.3667 no . .
H3 H15 2.2693 no . .
H3 H18 2.7558 no . .
H3 H21 3.1402 no . .
H4 H6 3.3129 no . .
H4 H8 2.9008 no . .
H4 H18 3.3438 no . .
H5 H8 2.6135 no . .
H5 H15 3.4427 no . .
H5 H21 3.1965 no . .
H6 H10 2.9383 no . .
H7 H9 3.4283 no . .
H7 H10 2.2902 no . .
H9 H12 3.3319 no . .
H9 H14 2.7907 no . .
H11 H12 2.7919 no . .
H11 H14 3.0541 no . .
H12 H16 3.5715 no . .
H12 H17 3.3368 no . .
H13 H16 2.2636 no . .
H13 H17 2.7997 no . .
H14 H16 3.4806 no . .
H15 H17 2.8071 no . .
H15 H18 2.3300 no . .
H15 H19 3.2106 no . .
H15 H20 2.3825 no . .
H15 H21 2.7219 no . .
H15 H28 2.7915 no . .
H16 H17 2.3078 no . .
H16 H18 2.8091 no . .
H16 H19 2.7713 no . .
H16 H20 2.7669 no . .
H16 H28 2.8818 no . .
H17 H19 2.3064 no . .
H17 H20 2.8447 no . .
H18 H19 2.8579 no . .
H18 H20 2.5204 no . .
H21 H22 2.8379 no . .
H21 H23 2.3169 no . .
H21 H27 3.5915 no . .
H21 H28 2.4684 no . .
H22 H27 2.3230 no . .
H22 H28 3.5885 no . .
H22 H32 2.3338 no . .
H23 H24 2.3214 no . .
H24 H25 2.2911 no . .
H25 H26 2.2967 no . .
H26 H27 2.3185 no . .
H27 H32 3.1379 no . .
H28 H29 2.3317 no . .
H29 H30 2.3259 no . .
H30 H31 2.2727 no . .
H31 H32 2.3154 no . .
Cl1 H1 2.5703 no . 3_566
Cl1 H2 3.2670 no . 3_566
Cl1 H3 3.4021 no . 1_655
Cl1 H4 3.0371 no . 1_655
Cl1 H5 3.4457 no . 1_655
Cl1 H5 2.9009 no . 3_566
Cl1 H8 2.8279 no . 3_566
S1 H3 3.1382 no . 1_655
S1 H20 3.4878 no . 1_655
F1 H20 3.5613 no . 1_655
F1 H25 2.9919 no . 2_565
F2 H25 3.4374 no . 2_565
F2 H29 2.8897 no . 3_556
F3 H16 3.4164 no . 3_556
F3 H19 2.5256 no . 3_556
F3 H20 3.3932 no . 3_556
F3 H25 3.2655 no . 4_645
F3 H26 2.8858 no . 4_645
F4 H9 3.5707 no . 2_664
F4 H10 3.3705 no . 2_664
F4 H11 2.5746 no . 2_664
F4 H25 2.8950 no . 4_645
F4 H26 2.9447 no . 4_645
F4 H29 2.9602 no . 1_655
F5 H23 2.8549 no . 1_655
F5 H28 3.5696 no . 1_655
O1 H13 3.5532 no . 1_455
O1 H14 3.1207 no . 1_455
O1 H24 2.5545 no . 2_465
O1 H25 2.9712 no . 2_465
O2 H3 2.7398 no . 1_655
O2 H4 3.5737 no . 1_655
O2 H15 3.2822 no . 1_655
O2 H18 2.6556 no . 1_655
O2 H20 2.9259 no . 1_655
O3 H3 2.6647 no . 1_655
O3 H5 3.5032 no . 1_655
O3 H15 3.4089 no . 1_655
O3 H21 3.5191 no . 1_655
O3 H23 2.6921 no . 1_655
C1 H31 3.1856 no . 2_565
C2 H30 3.2543 no . 2_565
C2 H31 3.4347 no . 2_565
C3 H30 3.2123 no . 2_565
C3 H31 3.5989 no . 2_565
C4 H31 3.5027 no . 2_565
C5 H31 3.2791 no . 2_565
C6 H2 3.5359 no . 3_466
C7 H24 3.4176 no . 3_566
C7 H27 3.3051 no . 3_466
C7 H30 3.4455 no . 2_565
C8 H30 3.4179 no . 2_565
C9 H24 3.4175 no . 2_565
C11 H31 3.3792 no . 2_565
C11 H32 3.3366 no . 2_565
C12 H26 3.5920 no . 2_565
C13 H20 2.9225 no . 1_655
C14 H20 3.0378 no . 1_655
C15 H20 3.5016 no . 1_655
C16 H19 3.4764 no . 3_556
C16 H26 3.5826 no . 4_645
C18 H20 3.3021 no . 1_655
C21 H12 3.5639 no . 2_564
C22 H7 2.9164 no . 3_466
C22 H10 3.4538 no . 3_466
C22 H12 3.0966 no . 2_564
C23 H6 3.3908 no . 3_466
C23 H7 2.9271 no . 3_466
C23 H10 2.9873 no . 3_466
C23 H12 2.9830 no . 2_564
C23 H13 3.0390 no . 2_564
C23 H14 3.4073 no . 2_564
C24 H10 2.7728 no . 3_466
C24 H12 3.3540 no . 2_564
C24 H13 2.8030 no . 2_564
C25 H10 3.0540 no . 3_466
C25 H13 3.2876 no . 2_564
C25 H17 3.3481 no . 2_564
C25 H19 3.4495 no . 2_564
C26 H6 3.5388 no . 3_566
C26 H10 3.5107 no . 3_466
C26 H17 3.5063 no . 2_564
C29 H11 3.3952 no . 2_564
C30 H11 3.2352 no . 2_564
C31 H12 3.5880 no . 2_564
C31 H17 3.3699 no . 2_564
C31 H18 3.5264 no . 2_564
C32 H17 3.1302 no . 2_564
H1 Cl1 2.5703 no . 3_466
H1 H7 3.5002 no . 3_466
H2 Cl1 3.2670 no . 3_466
H2 C6 3.5359 no . 3_566
H2 H4 3.0504 no . 3_566
H2 H5 3.1244 no . 3_566
H2 H8 2.8712 no . 3_566
H3 Cl1 3.4021 no . 1_455
H3 S1 3.1382 no . 1_455
H3 O2 2.7398 no . 1_455
H3 O3 2.6647 no . 1_455
H4 Cl1 3.0371 no . 1_455
H4 O2 3.5737 no . 1_455
H4 H2 3.0504 no . 3_466
H4 H9 2.9336 no . 1_455
H4 H31 3.3768 no . 2_565
H5 Cl1 3.4457 no . 1_455
H5 Cl1 2.9009 no . 3_466
H5 O3 3.5032 no . 1_455
H5 H2 3.1244 no . 3_466
H6 C23 3.3908 no . 3_566
H6 C26 3.5388 no . 3_466
H6 H24 2.9964 no . 3_566
H6 H27 2.6788 no . 3_466
H6 H30 2.8001 no . 2_565
H7 C22 2.9164 no . 3_566
H7 C23 2.9271 no . 3_566
H7 H1 3.5002 no . 3_566
H7 H23 2.9138 no . 3_566
H7 H24 2.9502 no . 3_566
H8 Cl1 2.8279 no . 3_466
H8 H2 2.8712 no . 3_466
H8 H22 3.2418 no . 3_466
H8 H27 3.0591 no . 3_466
H9 F4 3.5707 no . 2_665
H9 H4 2.9336 no . 1_655
H10 F4 3.3705 no . 2_665
H10 C22 3.4538 no . 3_566
H10 C23 2.9873 no . 3_566
H10 C24 2.7728 no . 3_566
H10 C25 3.0540 no . 3_566
H10 C26 3.5107 no . 3_566
H10 H24 3.3595 no . 3_566
H10 H25 3.0033 no . 3_566
H10 H26 3.4507 no . 3_566
H10 H30 3.3942 no . 2_565
H11 F4 2.5746 no . 2_665
H11 C29 3.3952 no . 2_565
H11 C30 3.2352 no . 2_565
H11 H25 3.5489 no . 3_566
H11 H29 3.3190 no . 2_565
H11 H30 3.0839 no . 2_565
H12 C21 3.5639 no . 2_565
H12 C22 3.0966 no . 2_565
H12 C23 2.9830 no . 2_565
H12 C24 3.3540 no . 2_565
H12 C31 3.5880 no . 2_565
H12 H23 3.3829 no . 2_565
H12 H24 3.1885 no . 2_565
H13 O1 3.5532 no . 1_655
H13 C23 3.0390 no . 2_565
H13 C24 2.8030 no . 2_565
H13 C25 3.2876 no . 2_565
H13 H24 3.2547 no . 2_565
H13 H25 2.9059 no . 2_565
H14 O1 3.1207 no . 1_655
H14 C23 3.4073 no . 2_565
H14 H18 3.1530 no . 1_655
H14 H24 3.2368 no . 2_565
H15 O2 3.2822 no . 1_455
H15 O3 3.4089 no . 1_455
H16 F3 3.4164 no . 3_456
H17 C25 3.3481 no . 2_565
H17 C26 3.5063 no . 2_565
H17 C31 3.3699 no . 2_565
H17 C32 3.1302 no . 2_565
H17 H26 3.2760 no . 2_565
H17 H27 3.5395 no . 2_565
H17 H31 3.0974 no . 2_565
H17 H32 2.6445 no . 2_565
H18 O2 2.6556 no . 1_455
H18 C31 3.5264 no . 2_565
H18 H14 3.1530 no . 1_455
H18 H31 2.8742 no . 2_565
H18 H32 3.1765 no . 2_565
H19 F3 2.5256 no . 3_456
H19 C16 3.4764 no . 3_456
H19 C25 3.4495 no . 2_565
H19 H26 2.7797 no . 2_565
H20 S1 3.4878 no . 1_455
H20 F1 3.5613 no . 1_455
H20 F3 3.3932 no . 3_456
H20 O2 2.9259 no . 1_455
H20 C13 2.9225 no . 1_455
H20 C14 3.0378 no . 1_455
H20 C15 3.5016 no . 1_455
H20 C18 3.3021 no . 1_455
H21 O3 3.5191 no . 1_455
H22 H8 3.2418 no . 3_566
H23 F5 2.8549 no . 1_455
H23 O3 2.6921 no . 1_455
H23 H7 2.9138 no . 3_466
H23 H12 3.3829 no . 2_564
H24 O1 2.5545 no . 2_464
H24 C7 3.4176 no . 3_466
H24 C9 3.4175 no . 2_564
H24 H6 2.9964 no . 3_466
H24 H7 2.9502 no . 3_466
H24 H10 3.3595 no . 3_466
H24 H12 3.1885 no . 2_564
H24 H13 3.2547 no . 2_564
H24 H14 3.2368 no . 2_564
H25 F1 2.9919 no . 2_564
H25 F2 3.4374 no . 2_564
H25 F3 3.2655 no . 4_655
H25 F4 2.8950 no . 4_655
H25 O1 2.9712 no . 2_464
H25 H10 3.0033 no . 3_466
H25 H11 3.5489 no . 3_466
H25 H13 2.9059 no . 2_564
H26 F3 2.8858 no . 4_655
H26 F4 2.9447 no . 4_655
H26 C12 3.5920 no . 2_564
H26 C16 3.5826 no . 4_655
H26 H10 3.4507 no . 3_466
H26 H17 3.2760 no . 2_564
H26 H19 2.7797 no . 2_564
H27 C7 3.3051 no . 3_566
H27 H6 2.6788 no . 3_566
H27 H8 3.0591 no . 3_566
H27 H17 3.5395 no . 2_564
H28 F5 3.5696 no . 1_455
H29 F2 2.8897 no . 3_456
H29 F4 2.9602 no . 1_455
H29 H11 3.3190 no . 2_564
H30 C2 3.2543 no . 2_564
H30 C3 3.2123 no . 2_564
H30 C7 3.4455 no . 2_564
H30 C8 3.4179 no . 2_564
H30 H6 2.8001 no . 2_564
H30 H10 3.3942 no . 2_564
H30 H11 3.0839 no . 2_564
H31 C1 3.1856 no . 2_564
H31 C2 3.4347 no . 2_564
H31 C3 3.5989 no . 2_564
H31 C4 3.5027 no . 2_564
H31 C5 3.2791 no . 2_564
H31 C11 3.3792 no . 2_564
H31 H4 3.3768 no . 2_564
H31 H17 3.0974 no . 2_564
H31 H18 2.8742 no . 2_564
H32 C11 3.3366 no . 2_564
H32 H17 2.6445 no . 2_564
H32 H18 3.1765 no . 2_564

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 Cl1 . . 3_466 3.286(4) 0.970 2.570 130.6 no
####################################################################### 
# 
# 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_Rh4b_CH2Cl2
_database_code_depnum_ccdc_archive 'CCDC 2070608'
loop_
_audit_author_name
_audit_author_address
'Yoshihito Kayaki'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-03-16 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C33 H34 Cl3 F4 N2 O3 Rh S'
_chemical_formula_moiety         'C33 H34 Cl3 F4 N2 O3 Rh S'
_chemical_formula_weight         823.96
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
#------------------------------------------------------------------------------
_cell_length_a                   8.051(3)
_cell_length_b                   20.321(7)
_cell_length_c                   20.535(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3359.7(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9539
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672.00
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_T_max  0.974

#==============================================================================
# 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            27121
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             7643
_reflns_number_gt                5815
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.1633
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7643
_refine_ls_number_parameters     459
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 1.8150σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.012
_refine_diff_density_max         3.110
_refine_diff_density_min         -2.260
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3344 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.04(5)

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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.62728(8) 0.80523(3) 0.62844(3) 0.02439(14) Uani 1.0 4 d . . .
Cl1 Cl 0.8496(3) 0.77669(10) 0.55340(9) 0.0354(6) Uani 1.0 4 d . . .
Cl2 Cl 1.1398(5) 0.92467(18) 0.87714(18) 0.0971(13) Uani 1.0 4 d . . .
Cl3 Cl 0.9746(6) 0.8834(4) 0.9930(3) 0.167(3) Uani 1.0 4 d . . .
S1 S 0.9036(3) 0.74380(10) 0.72635(9) 0.0276(5) Uani 1.0 4 d . . .
F1 F 0.6485(7) 0.7624(3) 0.9572(2) 0.0537(17) Uani 1.0 4 d . . .
F2 F 0.8574(8) 0.6711(3) 1.0066(3) 0.0576(17) Uani 1.0 4 d . . .
F3 F 1.0958(7) 0.6149(3) 0.9314(3) 0.0578(18) Uani 1.0 4 d . . .
F5 F 1.1229(7) 0.6466(3) 0.8066(3) 0.0456(15) Uani 1.0 4 d . . .
O1 O 0.6565(7) 0.7936(3) 0.8249(3) 0.0335(16) Uani 1.0 4 d . . .
O2 O 0.9382(6) 0.8127(3) 0.7294(3) 0.0316(15) Uani 1.0 4 d . . .
O3 O 1.0262(7) 0.7007(3) 0.6977(3) 0.0377(17) Uani 1.0 4 d . . .
N1 N 0.5242(9) 0.7167(4) 0.5907(3) 0.036(2) Uani 1.0 4 d . . .
N2 N 0.7220(7) 0.7333(4) 0.6965(3) 0.0257(18) Uani 1.0 4 d . . .
C1 C 0.4024(8) 0.8614(4) 0.6193(4) 0.0240(19) Uani 1.0 4 d . . .
C2 C 0.5251(10) 0.8861(4) 0.5745(4) 0.029(3) Uani 1.0 4 d . . .
C3 C 0.6636(10) 0.9107(4) 0.6137(4) 0.032(3) Uani 1.0 4 d . . .
C4 C 0.6217(10) 0.9019(4) 0.6806(4) 0.0258(19) Uani 1.0 4 d . . .
C5 C 0.4637(11) 0.8690(4) 0.6842(4) 0.030(3) Uani 1.0 4 d . . .
C6 C 0.2341(9) 0.8325(5) 0.6013(5) 0.037(3) Uani 1.0 4 d . . .
C7 C 0.5124(11) 0.8895(5) 0.5018(4) 0.039(3) Uani 1.0 4 d . . .
C8 C 0.8169(11) 0.9429(5) 0.5872(5) 0.046(3) Uani 1.0 4 d . . .
C9 C 0.7140(12) 0.9276(5) 0.7382(5) 0.048(3) Uani 1.0 4 d . . .
C10 C 0.3640(12) 0.8587(4) 0.7463(4) 0.037(3) Uani 1.0 4 d . . .
C11 C 0.3703(12) 0.7931(4) 0.7793(4) 0.036(3) Uani 1.0 4 d . . .
C12 C 0.4782(10) 0.7879(5) 0.8407(4) 0.036(3) Uani 1.0 4 d . . .
C13 C 0.7652(10) 0.7476(4) 0.8508(4) 0.029(3) Uani 1.0 4 d . . .
C14 C 0.7578(11) 0.7316(5) 0.9169(4) 0.037(3) Uani 1.0 4 d . . .
C15 C 0.8665(12) 0.6873(5) 0.9428(4) 0.037(3) Uani 1.0 4 d . . .
C16 C 0.9857(12) 0.6597(5) 0.9047(5) 0.042(3) Uani 1.0 4 d . . .
C17 C 1.0006(11) 0.6759(4) 0.8405(5) 0.037(3) Uani 1.0 4 d . . .
C18 C 0.8887(9) 0.7200(4) 0.8106(4) 0.0223(18) Uani 1.0 4 d . . .
C19 C 0.5166(10) 0.6642(4) 0.6434(4) 0.028(3) Uani 1.0 4 d . . .
C20 C 0.6855(9) 0.6634(4) 0.6773(4) 0.027(2) Uani 1.0 4 d . . .
C21 C 0.4699(11) 0.5973(4) 0.6163(4) 0.030(3) Uani 1.0 4 d . . .
C22 C 0.3197(13) 0.5688(4) 0.6339(4) 0.045(3) Uani 1.0 4 d . . .
C23 C 0.2812(14) 0.5063(5) 0.6104(5) 0.053(4) Uani 1.0 4 d . . .
C24 C 0.3822(18) 0.4727(5) 0.5697(5) 0.058(4) Uani 1.0 4 d . . .
C25 C 0.5271(15) 0.5008(5) 0.5517(5) 0.054(4) Uani 1.0 4 d . . .
C26 C 0.5708(12) 0.5632(5) 0.5739(4) 0.045(3) Uani 1.0 4 d . . .
C27 C 0.6876(10) 0.6151(4) 0.7313(4) 0.029(2) Uani 1.0 4 d . . .
C28 C 0.5701(11) 0.6164(4) 0.7810(4) 0.038(3) Uani 1.0 4 d . . .
C29 C 0.5733(15) 0.5725(6) 0.8333(5) 0.062(4) Uani 1.0 4 d . . .
C30 C 0.7010(16) 0.5271(5) 0.8373(6) 0.062(4) Uani 1.0 4 d . . .
C31 C 0.8190(15) 0.5235(6) 0.7890(6) 0.069(4) Uani 1.0 4 d . . .
C32 C 0.8150(12) 0.5670(4) 0.7369(5) 0.045(3) Uani 1.0 4 d . . .
C33 C 1.0222(14) 0.8645(6) 0.9046(9) 0.107(6) Uani 1.0 4 d . . .
H1 H 0.4097 0.7120 0.5767 0.0435 Uiso 1.0 4 calc R . .
H2 H 0.5784 0.6887 0.5588 0.0435 Uiso 1.0 4 calc R . .
H3 H 0.2008 0.8017 0.6342 0.0438 Uiso 1.0 4 calc R . .
H4 H 0.1528 0.8669 0.5981 0.0438 Uiso 1.0 4 calc R . .
H5 H 0.2426 0.8102 0.5602 0.0438 Uiso 1.0 4 calc R . .
H6 H 0.4210 0.9178 0.4910 0.0474 Uiso 1.0 4 calc R . .
H7 H 0.6129 0.9071 0.4836 0.0475 Uiso 1.0 4 calc R . .
H8 H 0.4926 0.8464 0.4841 0.0475 Uiso 1.0 4 calc R . .
H9 H 0.8853 0.9582 0.6224 0.0552 Uiso 1.0 4 calc R . .
H10 H 0.8780 0.9117 0.5615 0.0553 Uiso 1.0 4 calc R . .
H11 H 0.7852 0.9795 0.5605 0.0553 Uiso 1.0 4 calc R . .
H12 H 0.6597 0.9668 0.7535 0.0579 Uiso 1.0 4 calc R . .
H13 H 0.7172 0.8956 0.7726 0.0579 Uiso 1.0 4 calc R . .
H14 H 0.8253 0.9382 0.7250 0.0579 Uiso 1.0 4 calc R . .
H15 H 0.4031 0.8905 0.7781 0.0439 Uiso 1.0 4 calc R . .
H16 H 0.2479 0.8671 0.7367 0.0439 Uiso 1.0 4 calc R . .
H17 H 0.2574 0.7810 0.7905 0.0432 Uiso 1.0 4 calc R . .
H18 H 0.4136 0.7624 0.7473 0.0433 Uiso 1.0 4 calc R . .
H19 H 0.4623 0.7459 0.8621 0.0435 Uiso 1.0 4 calc R . .
H20 H 0.4512 0.8232 0.8707 0.0434 Uiso 1.0 4 calc R . .
H21 H 0.4328 0.6769 0.6756 0.0335 Uiso 1.0 4 calc R . .
H22 H 0.7685 0.6498 0.6450 0.0321 Uiso 1.0 4 calc R . .
H23 H 0.2462 0.5921 0.6602 0.0535 Uiso 1.0 4 calc R . .
H24 H 0.1811 0.4874 0.6230 0.0635 Uiso 1.0 4 calc R . .
H25 H 0.3523 0.4312 0.5547 0.0691 Uiso 1.0 4 calc R . .
H26 H 0.6001 0.4779 0.5249 0.0653 Uiso 1.0 4 calc R . .
H27 H 0.6681 0.5827 0.5589 0.0538 Uiso 1.0 4 calc R . .
H28 H 0.4862 0.6478 0.7794 0.0459 Uiso 1.0 4 calc R . .
H29 H 0.4906 0.5733 0.8650 0.0740 Uiso 1.0 4 calc R . .
H30 H 0.7099 0.5001 0.8737 0.0741 Uiso 1.0 4 calc R . .
H31 H 0.8985 0.4903 0.7895 0.0830 Uiso 1.0 4 calc R . .
H32 H 0.8980 0.5660 0.7055 0.0538 Uiso 1.0 4 calc R . .
H33 H 0.9295 0.8638 0.8744 0.1288 Uiso 1.0 4 calc R . .
H34 H 1.0881 0.8254 0.8962 0.1289 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR97
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rh1 Cl1 2.432(3) yes . .
Rh1 N1 2.128(7) yes . .
Rh1 N2 2.161(7) yes . .
Rh1 C1 2.148(7) yes . .
Rh1 C2 2.145(8) yes . .
Rh1 C3 2.184(8) yes . .
Rh1 C4 2.237(7) yes . .
Rh1 C5 2.174(8) yes . .
Cl2 C33 1.646(13) yes . .
Cl3 C33 1.895(18) yes . .
S1 O2 1.429(6) yes . .
S1 O3 1.444(6) yes . .
S1 N2 1.600(6) yes . .
S1 C18 1.801(7) yes . .
F1 C14 1.361(10) yes . .
F2 C15 1.353(9) yes . .
F3 C16 1.384(11) yes . .
F5 C17 1.344(11) yes . .
O1 C12 1.477(10) yes . .
O1 C13 1.387(10) yes . .
N1 C19 1.519(10) yes . .
N2 C20 1.502(10) yes . .
C1 C2 1.441(11) yes . .
C1 C5 1.429(11) yes . .
C1 C6 1.523(10) yes . .
C2 C3 1.464(11) yes . .
C2 C7 1.498(12) yes . .
C3 C4 1.424(11) yes . .
C3 C8 1.499(12) yes . .
C4 C5 1.439(12) yes . .
C4 C9 1.493(12) yes . .
C5 C10 1.521(12) yes . .
C10 C11 1.496(11) yes . .
C11 C12 1.535(12) yes . .
C13 C14 1.397(12) yes . .
C13 C18 1.407(11) yes . .
C14 C15 1.363(13) yes . .
C15 C16 1.360(13) yes . .
C16 C17 1.364(14) yes . .
C17 C18 1.411(12) yes . .
C19 C20 1.528(11) yes . .
C19 C21 1.516(11) yes . .
C20 C27 1.482(11) yes . .
C21 C22 1.389(13) yes . .
C21 C26 1.379(12) yes . .
C22 C23 1.394(13) yes . .
C23 C24 1.352(15) yes . .
C24 C25 1.350(18) yes . .
C25 C26 1.392(14) yes . .
C27 C28 1.392(12) yes . .
C27 C32 1.421(12) yes . .
C28 C29 1.397(13) yes . .
C29 C30 1.385(17) yes . .
C30 C31 1.376(17) yes . .
C31 C32 1.387(15) yes . .
N1 H1 0.970 no . .
N1 H2 0.970 no . .
C6 H3 0.960 no . .
C6 H4 0.960 no . .
C6 H5 0.960 no . .
C7 H6 0.960 no . .
C7 H7 0.960 no . .
C7 H8 0.960 no . .
C8 H9 0.960 no . .
C8 H10 0.960 no . .
C8 H11 0.960 no . .
C9 H12 0.960 no . .
C9 H13 0.960 no . .
C9 H14 0.960 no . .
C10 H15 0.970 no . .
C10 H16 0.970 no . .
C11 H17 0.970 no . .
C11 H18 0.970 no . .
C12 H19 0.970 no . .
C12 H20 0.970 no . .
C19 H21 0.980 no . .
C20 H22 0.980 no . .
C22 H23 0.930 no . .
C23 H24 0.930 no . .
C24 H25 0.930 no . .
C25 H26 0.930 no . .
C26 H27 0.930 no . .
C28 H28 0.930 no . .
C29 H29 0.930 no . .
C30 H30 0.930 no . .
C31 H31 0.930 no . .
C32 H32 0.930 no . .
C33 H33 0.970 no . .
C33 H34 0.970 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Rh1 N1 81.6(2) yes . . .
Cl1 Rh1 N2 89.34(17) yes . . .
Cl1 Rh1 C1 133.8(2) yes . . .
Cl1 Rh1 C2 97.9(3) yes . . .
Cl1 Rh1 C3 92.7(3) yes . . .
Cl1 Rh1 C4 121.8(2) yes . . .
Cl1 Rh1 C5 157.2(2) yes . . .
N1 Rh1 N2 78.5(3) yes . . .
N1 Rh1 C1 95.1(3) yes . . .
N1 Rh1 C2 108.1(3) yes . . .
N1 Rh1 C3 146.3(3) yes . . .
N1 Rh1 C4 155.3(3) yes . . .
N1 Rh1 C5 117.4(3) yes . . .
N2 Rh1 C1 135.5(3) yes . . .
N2 Rh1 C2 170.8(3) yes . . .
N2 Rh1 C3 134.9(3) yes . . .
N2 Rh1 C4 107.0(3) yes . . .
N2 Rh1 C5 106.1(3) yes . . .
C1 Rh1 C2 39.2(3) yes . . .
C1 Rh1 C3 65.2(3) yes . . .
C1 Rh1 C4 63.8(3) yes . . .
C1 Rh1 C5 38.6(3) yes . . .
C2 Rh1 C3 39.5(3) yes . . .
C2 Rh1 C4 64.3(3) yes . . .
C2 Rh1 C5 65.3(3) yes . . .
C3 Rh1 C4 37.6(3) yes . . .
C3 Rh1 C5 64.5(3) yes . . .
C4 Rh1 C5 38.0(3) yes . . .
O2 S1 O3 118.6(4) yes . . .
O2 S1 N2 109.1(4) yes . . .
O2 S1 C18 103.5(4) yes . . .
O3 S1 N2 112.8(4) yes . . .
O3 S1 C18 105.9(4) yes . . .
N2 S1 C18 105.8(4) yes . . .
C12 O1 C13 118.5(6) yes . . .
Rh1 N1 C19 110.5(5) yes . . .
Rh1 N2 S1 118.7(4) yes . . .
Rh1 N2 C20 113.6(5) yes . . .
S1 N2 C20 113.9(5) yes . . .
Rh1 C1 C2 70.3(4) yes . . .
Rh1 C1 C5 71.7(5) yes . . .
Rh1 C1 C6 124.5(5) yes . . .
C2 C1 C5 108.7(7) yes . . .
C2 C1 C6 126.1(7) yes . . .
C5 C1 C6 125.2(7) yes . . .
Rh1 C2 C1 70.5(5) yes . . .
Rh1 C2 C3 71.7(5) yes . . .
Rh1 C2 C7 125.2(6) yes . . .
C1 C2 C3 106.9(7) yes . . .
C1 C2 C7 127.3(7) yes . . .
C3 C2 C7 125.8(7) yes . . .
Rh1 C3 C2 68.8(5) yes . . .
Rh1 C3 C4 73.2(5) yes . . .
Rh1 C3 C8 126.1(6) yes . . .
C2 C3 C4 107.8(7) yes . . .
C2 C3 C8 125.2(8) yes . . .
C4 C3 C8 126.8(8) yes . . .
Rh1 C4 C3 69.2(4) yes . . .
Rh1 C4 C5 68.6(4) yes . . .
Rh1 C4 C9 132.6(6) yes . . .
C3 C4 C5 108.5(7) yes . . .
C3 C4 C9 127.0(8) yes . . .
C5 C4 C9 124.2(7) yes . . .
Rh1 C5 C1 69.7(4) yes . . .
Rh1 C5 C4 73.4(5) yes . . .
Rh1 C5 C10 132.8(6) yes . . .
C1 C5 C4 107.9(7) yes . . .
C1 C5 C10 125.7(7) yes . . .
C4 C5 C10 125.0(7) yes . . .
C5 C10 C11 118.9(7) yes . . .
C10 C11 C12 116.9(7) yes . . .
O1 C12 C11 111.4(7) yes . . .
O1 C13 C14 120.1(7) yes . . .
O1 C13 C18 119.3(7) yes . . .
C14 C13 C18 120.4(8) yes . . .
F1 C14 C13 120.8(8) yes . . .
F1 C14 C15 118.8(7) yes . . .
C13 C14 C15 120.4(8) yes . . .
F2 C15 C14 120.3(8) yes . . .
F2 C15 C16 119.7(8) yes . . .
C14 C15 C16 120.1(8) yes . . .
F3 C16 C15 119.7(8) yes . . .
F3 C16 C17 119.0(8) yes . . .
C15 C16 C17 121.2(9) yes . . .
F5 C17 C16 117.2(8) yes . . .
F5 C17 C18 121.6(8) yes . . .
C16 C17 C18 121.1(8) yes . . .
S1 C18 C13 120.2(6) yes . . .
S1 C18 C17 123.0(6) yes . . .
C13 C18 C17 116.7(7) yes . . .
N1 C19 C20 107.2(6) yes . . .
N1 C19 C21 112.2(6) yes . . .
C20 C19 C21 112.2(7) yes . . .
N2 C20 C19 106.5(6) yes . . .
N2 C20 C27 115.3(7) yes . . .
C19 C20 C27 111.0(7) yes . . .
C19 C21 C22 119.6(7) yes . . .
C19 C21 C26 122.5(8) yes . . .
C22 C21 C26 117.9(8) yes . . .
C21 C22 C23 118.9(9) yes . . .
C22 C23 C24 122.7(10) yes . . .
C23 C24 C25 118.4(10) yes . . .
C24 C25 C26 120.9(10) yes . . .
C21 C26 C25 121.0(9) yes . . .
C20 C27 C28 121.9(7) yes . . .
C20 C27 C32 121.7(8) yes . . .
C28 C27 C32 116.4(8) yes . . .
C27 C28 C29 122.6(9) yes . . .
C28 C29 C30 119.0(10) yes . . .
C29 C30 C31 120.3(11) yes . . .
C30 C31 C32 120.4(11) yes . . .
C27 C32 C31 121.2(9) yes . . .
Cl2 C33 Cl3 107.0(8) yes . . .
Rh1 N1 H1 124.073 no . . .
Rh1 N1 H2 124.412 no . . .
C19 N1 H1 95.988 no . . .
C19 N1 H2 95.039 no . . .
H1 N1 H2 99.856 no . . .
C1 C6 H3 109.092 no . . .
C1 C6 H4 109.996 no . . .
C1 C6 H5 109.409 no . . .
H3 C6 H4 109.439 no . . .
H3 C6 H5 109.452 no . . .
H4 C6 H5 109.438 no . . .
C2 C7 H6 107.998 no . . .
C2 C7 H7 110.275 no . . .
C2 C7 H8 110.212 no . . .
H6 C7 H7 109.436 no . . .
H6 C7 H8 109.445 no . . .
H7 C7 H8 109.451 no . . .
C3 C8 H9 109.897 no . . .
C3 C8 H10 109.462 no . . .
C3 C8 H11 109.136 no . . .
H9 C8 H10 109.445 no . . .
H9 C8 H11 109.442 no . . .
H10 C8 H11 109.444 no . . .
C4 C9 H12 108.864 no . . .
C4 C9 H13 111.014 no . . .
C4 C9 H14 108.611 no . . .
H12 C9 H13 109.438 no . . .
H12 C9 H14 109.444 no . . .
H13 C9 H14 109.446 no . . .
C5 C10 H15 107.474 no . . .
C5 C10 H16 108.284 no . . .
C11 C10 H15 106.156 no . . .
C11 C10 H16 106.302 no . . .
H15 C10 H16 109.474 no . . .
C10 C11 H17 107.612 no . . .
C10 C11 H18 106.298 no . . .
C12 C11 H17 108.502 no . . .
C12 C11 H18 107.908 no . . .
H17 C11 H18 109.484 no . . .
O1 C12 H19 107.256 no . . .
O1 C12 H20 107.418 no . . .
C11 C12 H19 111.080 no . . .
C11 C12 H20 110.227 no . . .
H19 C12 H20 109.358 no . . .
N1 C19 H21 108.918 no . . .
C20 C19 H21 107.948 no . . .
C21 C19 H21 108.233 no . . .
N2 C20 H22 108.103 no . . .
C19 C20 H22 107.596 no . . .
C27 C20 H22 108.121 no . . .
C21 C22 H23 119.556 no . . .
C23 C22 H23 121.546 no . . .
C22 C23 H24 118.284 no . . .
C24 C23 H24 118.966 no . . .
C23 C24 H25 120.500 no . . .
C25 C24 H25 121.078 no . . .
C24 C25 H26 119.865 no . . .
C26 C25 H26 119.204 no . . .
C21 C26 H27 119.357 no . . .
C25 C26 H27 119.576 no . . .
C27 C28 H28 118.824 no . . .
C29 C28 H28 118.562 no . . .
C28 C29 H29 120.908 no . . .
C30 C29 H29 120.076 no . . .
C29 C30 H30 119.830 no . . .
C31 C30 H30 119.770 no . . .
C30 C31 H31 120.338 no . . .
C32 C31 H31 119.140 no . . .
C27 C32 H32 118.483 no . . .
C31 C32 H32 120.317 no . . .
Cl2 C33 H33 103.539 no . . .
Cl2 C33 H34 103.497 no . . .
Cl3 C33 H33 117.258 no . . .
Cl3 C33 H34 116.524 no . . .
H33 C33 H34 107.294 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Rh1 N1 C19 113.1(4) no . . . .
Cl1 Rh1 N2 S1 63.4(4) no . . . .
Cl1 Rh1 N2 C20 -74.6(4) no . . . .
Cl1 Rh1 C1 C2 -29.2(4) no . . . .
Cl1 Rh1 C1 C5 -147.77(16) no . . . .
Cl1 Rh1 C1 C6 91.6(5) no . . . .
Cl1 Rh1 C2 C1 159.1(3) no . . . .
Cl1 Rh1 C2 C3 -84.7(3) no . . . .
Cl1 Rh1 C2 C7 36.7(6) no . . . .
Cl1 Rh1 C3 C2 99.1(3) no . . . .
Cl1 Rh1 C3 C4 -143.5(3) no . . . .
Cl1 Rh1 C3 C8 -19.7(6) no . . . .
Cl1 Rh1 C4 C3 44.4(4) no . . . .
Cl1 Rh1 C4 C5 165.34(14) no . . . .
Cl1 Rh1 C4 C9 -77.3(6) no . . . .
Cl1 Rh1 C5 C1 83.2(7) no . . . .
Cl1 Rh1 C5 C4 -33.7(8) no . . . .
Cl1 Rh1 C5 C10 -156.3(3) no . . . .
N1 Rh1 N2 S1 145.0(5) no . . . .
N1 Rh1 N2 C20 7.0(4) no . . . .
N2 Rh1 N1 C19 22.1(4) no . . . .
N1 Rh1 C1 C2 -112.5(3) no . . . .
N1 Rh1 C1 C5 128.9(3) no . . . .
N1 Rh1 C1 C6 8.3(6) no . . . .
C1 Rh1 N1 C19 -113.3(4) no . . . .
N1 Rh1 C2 C1 75.4(4) no . . . .
N1 Rh1 C2 C3 -168.4(3) no . . . .
N1 Rh1 C2 C7 -47.1(6) no . . . .
C2 Rh1 N1 C19 -151.2(4) no . . . .
N1 Rh1 C3 C2 20.1(7) no . . . .
N1 Rh1 C3 C4 137.5(4) no . . . .
N1 Rh1 C3 C8 -98.8(7) no . . . .
C3 Rh1 N1 C19 -164.5(4) no . . . .
N1 Rh1 C4 C3 -116.0(6) no . . . .
N1 Rh1 C4 C5 4.9(8) no . . . .
N1 Rh1 C4 C9 122.3(7) no . . . .
C4 Rh1 N1 C19 -83.6(8) no . . . .
N1 Rh1 C5 C1 -60.8(4) no . . . .
N1 Rh1 C5 C4 -177.7(3) no . . . .
N1 Rh1 C5 C10 59.7(7) no . . . .
C5 Rh1 N1 C19 -80.2(5) no . . . .
N2 Rh1 C1 C2 168.7(3) no . . . .
N2 Rh1 C1 C5 50.2(5) no . . . .
N2 Rh1 C1 C6 -70.5(7) no . . . .
C1 Rh1 N2 S1 -129.4(4) no . . . .
C1 Rh1 N2 C20 92.6(5) no . . . .
N2 Rh1 C3 C2 -169.1(3) no . . . .
N2 Rh1 C3 C4 -51.7(5) no . . . .
N2 Rh1 C3 C8 72.1(7) no . . . .
C3 Rh1 N2 S1 -29.8(6) no . . . .
C3 Rh1 N2 C20 -167.8(4) no . . . .
N2 Rh1 C4 C3 144.5(3) no . . . .
N2 Rh1 C4 C5 -94.6(3) no . . . .
N2 Rh1 C4 C9 22.8(7) no . . . .
C4 Rh1 N2 S1 -59.8(5) no . . . .
C4 Rh1 N2 C20 162.2(4) no . . . .
N2 Rh1 C5 C1 -145.9(3) no . . . .
N2 Rh1 C5 C4 97.2(3) no . . . .
N2 Rh1 C5 C10 -25.5(7) no . . . .
C5 Rh1 N2 S1 -99.5(4) no . . . .
C5 Rh1 N2 C20 122.5(4) no . . . .
C1 Rh1 C2 C1 0.0(3) no . . . .
C1 Rh1 C2 C3 116.2(6) no . . . .
C1 Rh1 C2 C7 -122.5(8) no . . . .
C2 Rh1 C1 C2 0.0(4) no . . . .
C2 Rh1 C1 C5 -118.5(5) no . . . .
C2 Rh1 C1 C6 120.8(8) no . . . .
C1 Rh1 C3 C2 -38.7(3) no . . . .
C1 Rh1 C3 C4 78.7(4) no . . . .
C1 Rh1 C3 C8 -157.6(7) no . . . .
C3 Rh1 C1 C2 39.0(3) no . . . .
C3 Rh1 C1 C5 -79.5(4) no . . . .
C3 Rh1 C1 C6 159.8(6) no . . . .
C1 Rh1 C4 C3 -82.6(4) no . . . .
C1 Rh1 C4 C5 38.3(3) no . . . .
C1 Rh1 C4 C9 155.7(7) no . . . .
C4 Rh1 C1 C2 80.8(3) no . . . .
C4 Rh1 C1 C5 -37.8(3) no . . . .
C4 Rh1 C1 C6 -158.4(6) no . . . .
C1 Rh1 C5 C1 0.0(3) no . . . .
C1 Rh1 C5 C4 -116.9(6) no . . . .
C1 Rh1 C5 C10 120.4(9) no . . . .
C5 Rh1 C1 C2 118.5(5) no . . . .
C5 Rh1 C1 C5 0.0(4) no . . . .
C5 Rh1 C1 C6 -120.6(7) no . . . .
C2 Rh1 C3 C2 0.0(4) no . . . .
C2 Rh1 C3 C4 117.4(6) no . . . .
C2 Rh1 C3 C8 -118.9(8) no . . . .
C3 Rh1 C2 C1 -116.2(6) no . . . .
C3 Rh1 C2 C3 0.0(4) no . . . .
C3 Rh1 C2 C7 121.3(8) no . . . .
C2 Rh1 C4 C3 -38.8(3) no . . . .
C2 Rh1 C4 C5 82.1(4) no . . . .
C2 Rh1 C4 C9 -160.5(7) no . . . .
C4 Rh1 C2 C1 -79.3(4) no . . . .
C4 Rh1 C2 C3 36.9(3) no . . . .
C4 Rh1 C2 C7 158.2(7) no . . . .
C2 Rh1 C5 C1 37.7(3) no . . . .
C2 Rh1 C5 C4 -79.2(4) no . . . .
C2 Rh1 C5 C10 158.1(8) no . . . .
C5 Rh1 C2 C1 -37.1(3) no . . . .
C5 Rh1 C2 C3 79.1(4) no . . . .
C5 Rh1 C2 C7 -159.6(7) no . . . .
C3 Rh1 C4 C3 0.0(4) no . . . .
C3 Rh1 C4 C5 120.9(6) no . . . .
C3 Rh1 C4 C9 -121.7(9) no . . . .
C4 Rh1 C3 C2 -117.4(6) no . . . .
C4 Rh1 C3 C4 0.0(4) no . . . .
C4 Rh1 C3 C8 123.8(8) no . . . .
C3 Rh1 C5 C1 81.5(4) no . . . .
C3 Rh1 C5 C4 -35.4(3) no . . . .
C3 Rh1 C5 C10 -158.1(8) no . . . .
C5 Rh1 C3 C2 -81.5(4) no . . . .
C5 Rh1 C3 C4 35.9(3) no . . . .
C5 Rh1 C3 C8 159.6(7) no . . . .
C4 Rh1 C5 C1 116.9(6) no . . . .
C4 Rh1 C5 C4 0.0(3) no . . . .
C4 Rh1 C5 C10 -122.7(9) no . . . .
C5 Rh1 C4 C3 -120.9(6) no . . . .
C5 Rh1 C4 C5 0.0(4) no . . . .
C5 Rh1 C4 C9 117.4(8) no . . . .
O2 S1 N2 Rh1 29.5(5) no . . . .
O2 S1 N2 C20 167.4(4) no . . . .
O2 S1 C18 C13 62.0(6) no . . . .
O2 S1 C18 C17 -115.6(5) no . . . .
O3 S1 N2 Rh1 -104.5(4) no . . . .
O3 S1 N2 C20 33.4(6) no . . . .
O3 S1 C18 C13 -172.6(5) no . . . .
O3 S1 C18 C17 9.8(6) no . . . .
N2 S1 C18 C13 -52.6(6) no . . . .
N2 S1 C18 C17 129.8(6) no . . . .
C18 S1 N2 Rh1 140.2(4) no . . . .
C18 S1 N2 C20 -81.9(5) no . . . .
C12 O1 C13 C14 -47.6(9) no . . . .
C12 O1 C13 C18 136.0(7) no . . . .
C13 O1 C12 C11 -131.7(7) no . . . .
Rh1 N1 C19 C20 -47.3(6) no . . . .
Rh1 N1 C19 C21 -170.9(4) no . . . .
Rh1 N2 C20 C19 -33.9(6) no . . . .
Rh1 N2 C20 C27 -157.5(4) no . . . .
S1 N2 C20 C19 -174.0(4) no . . . .
S1 N2 C20 C27 62.5(7) no . . . .
Rh1 C1 C2 Rh1 0.000(18) no . . . .
Rh1 C1 C2 C3 -62.9(5) no . . . .
Rh1 C1 C2 C7 119.9(8) no . . . .
Rh1 C1 C5 Rh1 0.000(18) no . . . .
Rh1 C1 C5 C4 63.9(5) no . . . .
Rh1 C1 C5 C10 -128.8(7) no . . . .
C2 C1 C5 Rh1 -60.8(5) no . . . .
C2 C1 C5 C4 3.0(8) no . . . .
C2 C1 C5 C10 170.4(6) no . . . .
C5 C1 C2 Rh1 61.7(5) no . . . .
C5 C1 C2 C3 -1.2(8) no . . . .
C5 C1 C2 C7 -178.4(7) no . . . .
C6 C1 C2 Rh1 -118.9(8) no . . . .
C6 C1 C2 C3 178.2(6) no . . . .
C6 C1 C2 C7 1.0(12) no . . . .
C6 C1 C5 Rh1 119.8(7) no . . . .
C6 C1 C5 C4 -176.3(6) no . . . .
C6 C1 C5 C10 -9.0(12) no . . . .
Rh1 C2 C3 Rh1 0.000(18) no . . . .
Rh1 C2 C3 C4 -63.3(5) no . . . .
Rh1 C2 C3 C8 120.0(7) no . . . .
C1 C2 C3 Rh1 62.1(5) no . . . .
C1 C2 C3 C4 -1.2(8) no . . . .
C1 C2 C3 C8 -177.9(6) no . . . .
C7 C2 C3 Rh1 -120.6(9) no . . . .
C7 C2 C3 C4 176.1(7) no . . . .
C7 C2 C3 C8 -0.6(12) no . . . .
Rh1 C3 C4 Rh1 0.000(18) no . . . .
Rh1 C3 C4 C5 -57.4(4) no . . . .
Rh1 C3 C4 C9 128.4(7) no . . . .
C2 C3 C4 Rh1 60.4(6) no . . . .
C2 C3 C4 C5 3.0(8) no . . . .
C2 C3 C4 C9 -171.2(6) no . . . .
C8 C3 C4 Rh1 -122.9(8) no . . . .
C8 C3 C4 C5 179.7(7) no . . . .
C8 C3 C4 C9 5.5(12) no . . . .
Rh1 C4 C5 Rh1 0.000(17) no . . . .
Rh1 C4 C5 C1 -61.5(4) no . . . .
Rh1 C4 C5 C10 131.0(7) no . . . .
C3 C4 C5 Rh1 57.7(6) no . . . .
C3 C4 C5 C1 -3.8(8) no . . . .
C3 C4 C5 C10 -171.3(6) no . . . .
C9 C4 C5 Rh1 -127.8(8) no . . . .
C9 C4 C5 C1 170.6(7) no . . . .
C9 C4 C5 C10 3.2(12) no . . . .
Rh1 C5 C10 C11 -0.5(12) no . . . .
C1 C5 C10 C11 94.3(10) no . . . .
C4 C5 C10 C11 -100.4(9) no . . . .
C5 C10 C11 C12 103.4(8) no . . . .
C10 C11 C12 O1 -68.8(9) no . . . .
O1 C13 C14 F1 -2.3(12) no . . . .
O1 C13 C14 C15 -178.7(7) no . . . .
O1 C13 C18 S1 -0.7(10) no . . . .
O1 C13 C18 C17 177.0(6) no . . . .
C14 C13 C18 S1 -177.1(7) no . . . .
C14 C13 C18 C17 0.6(11) no . . . .
C18 C13 C14 F1 174.1(7) no . . . .
C18 C13 C14 C15 -2.4(12) no . . . .
F1 C14 C15 F2 4.6(13) no . . . .
F1 C14 C15 C16 -174.8(7) no . . . .
C13 C14 C15 F2 -178.9(7) no . . . .
C13 C14 C15 C16 1.7(13) no . . . .
F2 C15 C16 F3 0.4(13) no . . . .
F2 C15 C16 C17 -178.7(7) no . . . .
C14 C15 C16 F3 179.8(8) no . . . .
C14 C15 C16 C17 0.7(14) no . . . .
F3 C16 C17 F5 0.3(13) no . . . .
F3 C16 C17 C18 178.4(7) no . . . .
C15 C16 C17 F5 179.4(8) no . . . .
C15 C16 C17 C18 -2.5(14) no . . . .
F5 C17 C18 S1 -2.6(11) no . . . .
F5 C17 C18 C13 179.8(6) no . . . .
C16 C17 C18 S1 179.4(7) no . . . .
C16 C17 C18 C13 1.7(12) no . . . .
N1 C19 C20 N2 51.7(7) no . . . .
N1 C19 C20 C27 177.9(6) no . . . .
N1 C19 C21 C22 -113.9(7) no . . . .
N1 C19 C21 C26 65.5(9) no . . . .
C20 C19 C21 C22 125.4(7) no . . . .
C20 C19 C21 C26 -55.3(9) no . . . .
C21 C19 C20 N2 175.4(6) no . . . .
C21 C19 C20 C27 -58.4(8) no . . . .
N2 C20 C27 C28 66.7(9) no . . . .
N2 C20 C27 C32 -110.0(7) no . . . .
C19 C20 C27 C28 -54.4(9) no . . . .
C19 C20 C27 C32 128.9(7) no . . . .
C19 C21 C22 C23 -177.9(7) no . . . .
C19 C21 C26 C25 177.7(7) no . . . .
C22 C21 C26 C25 -2.9(12) no . . . .
C26 C21 C22 C23 2.7(12) no . . . .
C21 C22 C23 C24 -1.6(14) no . . . .
C22 C23 C24 C25 0.6(15) no . . . .
C23 C24 C25 C26 -0.7(15) no . . . .
C24 C25 C26 C21 1.9(15) no . . . .
C20 C27 C28 C29 -177.9(7) no . . . .
C20 C27 C32 C31 177.7(7) no . . . .
C28 C27 C32 C31 0.9(12) no . . . .
C32 C27 C28 C29 -1.1(12) no . . . .
C27 C28 C29 C30 2.0(14) no . . . .
C28 C29 C30 C31 -2.6(16) no . . . .
C29 C30 C31 C32 2.4(17) no . . . .
C30 C31 C32 C27 -1.5(16) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Rh1 O2 3.254(5) no . .
Cl1 C8 3.458(9) no . .
S1 F5 3.119(6) no . .
S1 O1 3.012(6) no . .
S1 C27 3.142(8) no . .
F1 F2 2.702(8) no . .
F1 O1 2.791(7) no . .
F1 C12 2.807(10) no . .
F1 C16 3.590(11) no . .
F2 F3 2.715(8) no . .
F3 F5 2.652(7) no . .
F5 O3 2.609(7) no . .
F5 C15 3.573(10) no . .
F5 C31 3.518(13) no . .
F5 C32 3.287(11) no . .
O1 O2 3.023(7) no . .
O1 N2 2.955(8) no . .
O1 C9 3.286(11) no . .
O1 C10 3.147(11) no . .
O2 C4 3.284(9) no . .
O2 C9 2.958(11) no . .
O2 C13 3.146(10) no . .
O3 C17 2.981(11) no . .
O3 C20 2.877(9) no . .
O3 C27 3.307(10) no . .
O3 C32 3.305(11) no . .
N1 C6 3.323(11) no . .
N1 C22 3.539(12) no . .
N1 C26 3.161(12) no . .
N2 C11 3.519(11) no . .
N2 C13 3.200(10) no . .
N2 C28 3.185(11) no . .
N2 C32 3.559(11) no . .
C1 C11 3.574(11) no . .
C6 C7 3.246(12) no . .
C6 C10 3.202(12) no . .
C7 C8 3.205(12) no . .
C8 C9 3.224(13) no . .
C9 C10 3.151(14) no . .
C12 C14 2.971(12) no . .
C13 C16 2.751(13) no . .
C13 C28 3.410(12) no . .
C14 C17 2.750(13) no . .
C15 C18 2.800(10) no . .
C17 C27 3.592(12) no . .
C17 C31 3.584(14) no . .
C17 C32 3.413(13) no . .
C18 C20 3.391(11) no . .
C18 C27 3.134(11) no . .
C18 C28 3.375(11) no . .
C18 C32 3.509(11) no . .
C19 C28 3.019(12) no . .
C20 C26 3.084(12) no . .
C21 C24 2.797(13) no . .
C21 C27 2.963(11) no . .
C21 C28 3.497(12) no . .
C22 C25 2.748(14) no . .
C23 C26 2.708(15) no . .
C26 C27 3.528(12) no . .
C27 C30 2.820(14) no . .
C28 C31 2.758(15) no . .
C29 C32 2.778(15) no . .
Cl1 N1 3.279(7) no . 2_566
Cl1 C6 3.440(8) no . 1_655
Cl2 F2 3.544(7) no . 2_567
Cl2 C10 3.503(9) no . 1_655
Cl2 C25 3.423(12) no . 3_756
Cl3 F1 3.434(9) no . 2_567
Cl3 F2 3.275(8) no . 2_567
Cl3 F3 3.422(8) no . 2_467
F1 Cl3 3.434(9) no . 2_467
F1 F2 2.806(8) no . 2_467
F1 F3 3.411(8) no . 2_467
F1 C15 3.228(10) no . 2_467
F1 C16 3.503(11) no . 2_467
F2 Cl2 3.544(7) no . 2_467
F2 Cl3 3.275(8) no . 2_467
F2 F1 2.806(8) no . 2_567
F2 C12 3.388(10) no . 2_567
F2 C33 3.337(15) no . 2_467
F3 Cl3 3.422(8) no . 2_567
F3 F1 3.411(8) no . 2_567
F3 C8 3.586(11) no . 3_746
F3 C24 3.358(11) no . 4_665
F3 C25 3.552(12) no . 4_665
O2 C6 3.572(10) no . 1_655
O2 C10 3.570(11) no . 1_655
N1 Cl1 3.279(7) no . 2_466
C1 C30 3.581(13) no . 3_656
C5 C30 3.502(14) no . 3_656
C6 Cl1 3.440(8) no . 1_455
C6 O2 3.572(10) no . 1_455
C8 F3 3.586(11) no . 3_756
C8 C25 3.510(14) no . 2_566
C9 C23 3.496(14) no . 3_656
C10 Cl2 3.503(9) no . 1_455
C10 O2 3.570(11) no . 1_455
C12 F2 3.388(10) no . 2_467
C13 C33 3.339(15) no . .
C14 C33 3.448(15) no . .
C15 F1 3.228(10) no . 2_567
C16 F1 3.503(11) no . 2_567
C23 C9 3.496(14) no . 3_646
C24 F3 3.358(11) no . 4_664
C25 Cl2 3.423(12) no . 3_746
C25 F3 3.552(12) no . 4_664
C25 C8 3.510(14) no . 2_466
C30 C1 3.581(13) no . 3_646
C30 C5 3.502(14) no . 3_646
C33 F2 3.337(15) no . 2_567
C33 C13 3.339(15) no . .
C33 C14 3.448(15) no . .
Rh1 H3 3.4363 no . .
Rh1 H5 3.4013 no . .
Rh1 H8 3.2643 no . .
Rh1 H10 3.2628 no . .
Rh1 H13 3.5579 no . .
Rh1 H18 3.1110 no . .
Rh1 H21 3.1922 no . .
Rh1 H22 3.3736 no . .
Cl1 H2 2.8242 no . .
Cl1 H7 3.5648 no . .
Cl1 H8 3.5059 no . .
Cl1 H10 2.7587 no . .
Cl1 H22 3.2577 no . .
S1 H13 3.5596 no . .
S1 H22 2.7599 no . .
F1 H19 2.4840 no . .
F1 H20 2.6833 no . .
F5 H32 3.2057 no . .
O1 H13 2.3851 no . .
O1 H15 2.9937 no . .
O1 H17 3.3001 no . .
O1 H18 2.6005 no . .
O1 H28 3.3959 no . .
O2 H13 2.6058 no . .
O2 H14 2.7088 no . .
O3 H22 2.5587 no . .
O3 H32 2.9303 no . .
N1 H3 3.2500 no . .
N1 H5 3.0246 no . .
N1 H8 3.4359 no . .
N1 H18 3.4640 no . .
N1 H22 2.6377 no . .
N1 H27 3.0301 no . .
N2 H1 3.5431 no . .
N2 H2 3.1849 no . .
N2 H18 2.7578 no . .
N2 H21 2.6302 no . .
N2 H28 3.0857 no . .
C1 H1 3.1583 no . .
C1 H6 2.8773 no . .
C1 H7 3.3914 no . .
C1 H8 2.8861 no . .
C1 H15 3.3122 no . .
C1 H16 2.7142 no . .
C1 H18 3.3107 no . .
C2 H3 3.3556 no . .
C2 H4 3.0611 no . .
C2 H5 2.7632 no . .
C2 H9 3.3951 no . .
C2 H10 2.9009 no . .
C2 H11 2.8421 no . .
C3 H6 3.1914 no . .
C3 H7 2.7037 no . .
C3 H8 3.2687 no . .
C3 H12 3.0885 no . .
C3 H13 3.3042 no . .
C3 H14 2.6887 no . .
C4 H9 2.6905 no . .
C4 H10 3.2050 no . .
C4 H11 3.2101 no . .
C4 H15 2.6756 no . .
C4 H16 3.2995 no . .
C4 H18 3.5668 no . .
C5 H3 2.7210 no . .
C5 H4 3.0646 no . .
C5 H5 3.3293 no . .
C5 H12 2.9086 no . .
C5 H13 2.7844 no . .
C5 H14 3.3397 no . .
C5 H17 3.2749 no . .
C5 H18 2.5573 no . .
C6 H1 2.8710 no . .
C6 H6 3.2238 no . .
C6 H8 3.1935 no . .
C6 H16 2.8708 no . .
C7 H4 3.5358 no . .
C7 H5 2.9576 no . .
C7 H10 3.2209 no . .
C7 H11 3.1029 no . .
C8 H7 2.7847 no . .
C8 H14 2.8321 no . .
C9 H9 2.8182 no . .
C9 H15 2.7394 no . .
C10 H3 2.8922 no . .
C10 H4 3.4900 no . .
C10 H12 3.2416 no . .
C10 H13 2.9905 no . .
C10 H19 3.3973 no . .
C10 H20 2.7464 no . .
C11 H3 3.2802 no . .
C11 H13 3.4871 no . .
C11 H21 3.2181 no . .
C11 H28 3.0964 no . .
C12 H13 3.2325 no . .
C12 H15 2.5223 no . .
C12 H16 3.2527 no . .
C12 H28 3.1132 no . .
C13 H13 3.4319 no . .
C13 H18 3.5514 no . .
C13 H19 2.4498 no . .
C13 H20 2.9862 no . .
C13 H28 3.3620 no . .
C14 H19 2.6471 no . .
C14 H20 3.2331 no . .
C19 H18 3.0370 no . .
C19 H23 2.6468 no . .
C19 H27 2.6909 no . .
C19 H28 2.8238 no . .
C20 H1 3.1889 no . .
C20 H2 2.6307 no . .
C20 H18 3.3028 no . .
C20 H27 2.9354 no . .
C20 H28 2.6604 no . .
C20 H32 2.6797 no . .
C21 H1 2.5166 no . .
C21 H2 2.3682 no . .
C21 H22 2.6958 no . .
C21 H24 3.2272 no . .
C21 H26 3.2413 no . .
C21 H28 3.5051 no . .
C22 H1 3.2209 no . .
C22 H2 3.5571 no . .
C22 H21 2.5270 no . .
C22 H25 3.2462 no . .
C22 H27 3.2125 no . .
C23 H26 3.1640 no . .
C24 H23 3.2463 no . .
C24 H27 3.2152 no . .
C25 H24 3.1586 no . .
C26 H1 3.2927 no . .
C26 H2 2.5713 no . .
C26 H21 3.3083 no . .
C26 H22 2.7873 no . .
C26 H23 3.2125 no . .
C26 H25 3.2310 no . .
C27 H21 2.6638 no . .
C27 H29 3.2817 no . .
C27 H31 3.2769 no . .
C28 H18 3.2960 no . .
C28 H19 3.2328 no . .
C28 H21 2.7227 no . .
C28 H22 3.2873 no . .
C28 H30 3.2378 no . .
C28 H32 3.2288 no . .
C29 H31 3.2340 no . .
C30 H28 3.2295 no . .
C30 H32 3.2358 no . .
C31 H29 3.2324 no . .
C32 H22 2.5565 no . .
C32 H28 3.2354 no . .
C32 H30 3.2333 no . .
H1 H3 2.7461 no . .
H1 H5 2.4302 no . .
H1 H8 3.3935 no . .
H1 H21 2.1605 no . .
H1 H22 3.4511 no . .
H1 H23 3.2575 no . .
H1 H27 3.3722 no . .
H2 H21 2.6801 no . .
H2 H22 2.4697 no . .
H2 H27 2.2727 no . .
H3 H16 2.5171 no . .
H3 H17 3.2680 no . .
H3 H18 2.9945 no . .
H3 H21 3.2616 no . .
H4 H6 3.2502 no . .
H4 H16 2.9473 no . .
H5 H6 2.9759 no . .
H5 H8 2.6515 no . .
H6 H11 3.4937 no . .
H7 H10 2.6690 no . .
H7 H11 2.5657 no . .
H9 H12 3.2528 no . .
H9 H13 3.5990 no . .
H9 H14 2.1998 no . .
H10 H14 3.4268 no . .
H11 H14 3.4972 no . .
H12 H15 2.6308 no . .
H13 H15 2.5339 no . .
H13 H20 3.2891 no . .
H15 H17 2.5291 no . .
H15 H18 2.6800 no . .
H15 H19 3.4416 no . .
H15 H20 2.3757 no . .
H16 H17 2.0707 no . .
H16 H18 2.5205 no . .
H16 H20 3.3241 no . .
H17 H19 2.3226 no . .
H17 H20 2.4259 no . .
H17 H21 3.4679 no . .
H17 H28 3.2808 no . .
H18 H19 2.4128 no . .
H18 H20 2.8347 no . .
H18 H21 2.2823 no . .
H18 H28 2.4890 no . .
H19 H28 2.6253 no . .
H19 H29 3.5153 no . .
H21 H22 2.8293 no . .
H21 H23 2.3078 no . .
H21 H28 2.2530 no . .
H22 H27 2.3753 no . .
H22 H28 3.5755 no . .
H22 H32 2.3513 no . .
H23 H24 2.3212 no . .
H23 H28 3.3172 no . .
H24 H25 2.2740 no . .
H25 H26 2.2929 no . .
H26 H27 2.3059 no . .
H27 H32 3.5491 no . .
H28 H29 2.3199 no . .
H29 H30 2.3153 no . .
H30 H31 2.3107 no . .
H31 H32 2.3111 no . .
Cl1 H1 2.7254 no . 2_566
Cl1 H2 3.0331 no . 2_566
Cl1 H3 3.3179 no . 1_655
Cl1 H4 3.1878 no . 1_655
Cl1 H5 3.2393 no . 1_655
Cl1 H5 3.0495 no . 2_566
Cl1 H8 2.8596 no . 2_566
Cl2 H15 3.0193 no . 1_655
Cl2 H16 3.2318 no . 1_655
Cl2 H17 3.5483 no . 1_655
Cl2 H20 3.2494 no . 1_655
Cl2 H24 2.8808 no . 3_656
Cl2 H26 3.0984 no . 3_756
Cl2 H32 3.3493 no . 3_756
Cl3 H24 3.4215 no . 3_656
Cl3 H25 2.9710 no . 3_656
Cl3 H29 3.0495 no . 2_567
S1 H3 3.2695 no . 1_655
S1 H17 3.2281 no . 1_655
F1 H25 3.4393 no . 3_656
F1 H33 3.5004 no . .
F1 H34 3.5329 no . 2_467
F2 H19 3.2907 no . 2_567
F2 H20 2.6330 no . 2_567
F2 H25 3.2809 no . 4_665
F2 H26 3.0713 no . 4_665
F2 H34 2.9477 no . 2_467
F3 H9 3.3749 no . 3_746
F3 H11 2.9176 no . 3_746
F3 H25 2.7322 no . 4_665
F3 H26 3.1207 no . 4_665
F3 H29 3.5610 no . 1_655
F5 H17 2.9549 no . 1_655
F5 H18 3.5343 no . 1_655
F5 H19 3.5827 no . 1_655
F5 H23 3.3537 no . 1_655
F5 H28 2.9776 no . 1_655
F5 H29 3.5252 no . 1_655
O1 H33 2.8109 no . .
O2 H3 2.8880 no . 1_655
O2 H4 3.3868 no . 1_655
O2 H16 2.7310 no . 1_655
O2 H17 2.9311 no . 1_655
O2 H33 3.1546 no . .
O3 H3 2.8082 no . 1_655
O3 H17 3.1224 no . 1_655
O3 H18 3.5121 no . 1_655
O3 H21 3.3397 no . 1_655
O3 H23 2.9328 no . 1_655
C1 H30 2.9637 no . 3_656
C2 H30 3.1746 no . 3_656
C3 H29 3.5568 no . 3_656
C3 H30 3.5228 no . 3_656
C4 H30 3.5145 no . 3_656
C5 H30 3.2341 no . 3_656
C6 H2 3.5448 no . 2_466
C6 H10 3.3879 no . 1_455
C6 H30 3.4738 no . 3_656
C7 H27 3.0920 no . 2_466
C8 H4 3.1223 no . 1_655
C8 H31 3.5481 no . 3_756
C9 H24 3.2101 no . 3_656
C9 H31 3.4173 no . 3_756
C9 H33 3.5378 no . .
C10 H31 3.4863 no . 3_656
C11 H34 3.3710 no . 1_455
C12 H34 3.4271 no . 1_455
C13 H33 2.7509 no . .
C13 H34 3.1830 no . .
C14 H33 3.1450 no . .
C14 H34 3.2992 no . .
C15 H34 3.4596 no . .
C16 H34 3.4712 no . .
C17 H17 3.1445 no . 1_655
C17 H34 3.3224 no . .
C18 H17 3.2427 no . 1_655
C18 H33 3.2191 no . .
C18 H34 3.2016 no . .
C21 H7 3.5335 no . 2_466
C22 H7 2.9734 no . 2_466
C22 H12 3.1099 no . 3_646
C23 H7 2.9428 no . 2_466
C23 H11 3.5208 no . 2_466
C23 H12 2.9463 no . 3_646
C23 H13 3.2919 no . 3_646
C23 H33 3.3703 no . 3_646
C24 H7 3.4455 no . 2_466
C24 H10 3.5752 no . 2_466
C24 H11 2.9499 no . 2_466
C24 H20 3.5396 no . 3_646
C24 H33 3.5366 no . 3_646
C25 H10 3.1641 no . 2_466
C25 H11 3.0432 no . 2_466
C26 H6 3.1427 no . 2_566
C26 H10 3.2257 no . 2_466
C29 H12 3.3648 no . 3_646
C31 H9 3.2773 no . 3_746
C31 H14 3.3601 no . 3_746
C31 H15 3.5210 no . 3_646
C31 H16 3.2671 no . 3_646
C33 H17 3.4573 no . 1_655
C33 H24 3.0397 no . 3_656
C33 H25 3.4105 no . 3_656
H1 Cl1 2.7254 no . 2_466
H2 Cl1 3.0331 no . 2_466
H2 C6 3.5448 no . 2_566
H2 H4 3.4676 no . 2_566
H2 H5 2.7785 no . 2_566
H2 H8 3.5230 no . 2_566
H2 H10 3.5891 no . 2_466
H3 Cl1 3.3179 no . 1_455
H3 S1 3.2695 no . 1_455
H3 O2 2.8880 no . 1_455
H3 O3 2.8082 no . 1_455
H4 Cl1 3.1878 no . 1_455
H4 O2 3.3868 no . 1_455
H4 C8 3.1223 no . 1_455
H4 H2 3.4676 no . 2_466
H4 H9 2.8853 no . 1_455
H4 H10 2.5079 no . 1_455
H4 H27 3.3856 no . 2_466
H4 H30 2.9799 no . 3_656
H4 H31 3.4337 no . 3_656
H5 Cl1 3.2393 no . 1_455
H5 Cl1 3.0495 no . 2_466
H5 H2 2.7785 no . 2_466
H5 H10 3.5879 no . 1_455
H5 H27 3.3282 no . 2_466
H6 C26 3.1427 no . 2_466
H6 H22 3.3473 no . 2_466
H6 H26 3.3570 no . 2_466
H6 H27 2.2804 no . 2_466
H6 H30 3.4084 no . 3_656
H7 C21 3.5335 no . 2_566
H7 C22 2.9734 no . 2_566
H7 C23 2.9428 no . 2_566
H7 C24 3.4455 no . 2_566
H7 H23 3.1432 no . 2_566
H7 H24 3.1143 no . 2_566
H8 Cl1 2.8596 no . 2_466
H8 H2 3.5230 no . 2_466
H8 H22 3.2090 no . 2_466
H8 H27 3.1124 no . 2_466
H9 F3 3.3749 no . 3_756
H9 C31 3.2773 no . 3_756
H9 H4 2.8853 no . 1_655
H9 H30 3.3693 no . 3_756
H9 H31 2.5942 no . 3_756
H10 C6 3.3879 no . 1_655
H10 C24 3.5752 no . 2_566
H10 C25 3.1641 no . 2_566
H10 C26 3.2257 no . 2_566
H10 H2 3.5891 no . 2_566
H10 H4 2.5079 no . 1_655
H10 H5 3.5879 no . 1_655
H10 H26 3.3730 no . 2_566
H10 H27 3.4038 no . 2_566
H11 F3 2.9176 no . 3_756
H11 C23 3.5208 no . 2_566
H11 C24 2.9499 no . 2_566
H11 C25 3.0432 no . 2_566
H11 H25 3.0287 no . 2_566
H11 H26 3.2015 no . 2_566
H11 H29 3.3025 no . 3_656
H12 C22 3.1099 no . 3_656
H12 C23 2.9463 no . 3_656
H12 C29 3.3648 no . 3_656
H12 H23 3.1940 no . 3_656
H12 H24 2.8714 no . 3_656
H12 H29 3.4744 no . 3_656
H13 C23 3.2919 no . 3_656
H13 H24 2.9567 no . 3_656
H13 H33 2.7773 no . .
H14 C31 3.3601 no . 3_756
H14 H24 3.2765 no . 3_656
H14 H31 2.4812 no . 3_756
H14 H33 3.5212 no . .
H15 Cl2 3.0193 no . 1_455
H15 C31 3.5210 no . 3_656
H15 H31 3.4543 no . 3_656
H16 Cl2 3.2318 no . 1_455
H16 O2 2.7310 no . 1_455
H16 C31 3.2671 no . 3_656
H16 H30 3.5444 no . 3_656
H16 H31 2.8196 no . 3_656
H17 Cl2 3.5483 no . 1_455
H17 S1 3.2281 no . 1_455
H17 F5 2.9549 no . 1_455
H17 O2 2.9311 no . 1_455
H17 O3 3.1224 no . 1_455
H17 C17 3.1445 no . 1_455
H17 C18 3.2427 no . 1_455
H17 C33 3.4573 no . 1_455
H17 H33 3.5747 no . 1_455
H17 H34 2.7181 no . 1_455
H18 F5 3.5343 no . 1_455
H18 O3 3.5121 no . 1_455
H19 F2 3.2907 no . 2_467
H19 F5 3.5827 no . 1_455
H19 H34 3.4901 no . 1_455
H20 Cl2 3.2494 no . 1_455
H20 F2 2.6330 no . 2_467
H20 C24 3.5396 no . 3_656
H20 H25 3.1097 no . 3_656
H20 H34 2.9705 no . 1_455
H21 O3 3.3397 no . 1_455
H22 H6 3.3473 no . 2_566
H22 H8 3.2090 no . 2_566
H23 F5 3.3537 no . 1_455
H23 O3 2.9328 no . 1_455
H23 H7 3.1432 no . 2_466
H23 H12 3.1940 no . 3_646
H23 H32 3.0006 no . 1_455
H24 Cl2 2.8808 no . 3_646
H24 Cl3 3.4215 no . 3_646
H24 C9 3.2101 no . 3_646
H24 C33 3.0397 no . 3_646
H24 H7 3.1143 no . 2_466
H24 H12 2.8714 no . 3_646
H24 H13 2.9567 no . 3_646
H24 H14 3.2765 no . 3_646
H24 H32 3.2577 no . 1_455
H24 H33 2.6641 no . 3_646
H25 Cl3 2.9710 no . 3_646
H25 F1 3.4393 no . 3_646
H25 F2 3.2809 no . 4_664
H25 F3 2.7322 no . 4_664
H25 C33 3.4105 no . 3_646
H25 H11 3.0287 no . 2_466
H25 H20 3.1097 no . 3_646
H25 H33 3.0229 no . 3_646
H26 Cl2 3.0984 no . 3_746
H26 F2 3.0713 no . 4_664
H26 F3 3.1207 no . 4_664
H26 H6 3.3570 no . 2_566
H26 H10 3.3730 no . 2_466
H26 H11 3.2015 no . 2_466
H26 H30 3.4898 no . 4_664
H27 C7 3.0920 no . 2_566
H27 H4 3.3856 no . 2_566
H27 H5 3.3282 no . 2_566
H27 H6 2.2804 no . 2_566
H27 H8 3.1124 no . 2_566
H27 H10 3.4038 no . 2_466
H28 F5 2.9776 no . 1_455
H29 Cl3 3.0495 no . 2_467
H29 F3 3.5610 no . 1_455
H29 F5 3.5252 no . 1_455
H29 C3 3.5568 no . 3_646
H29 H11 3.3025 no . 3_646
H29 H12 3.4744 no . 3_646
H30 C1 2.9637 no . 3_646
H30 C2 3.1746 no . 3_646
H30 C3 3.5228 no . 3_646
H30 C4 3.5145 no . 3_646
H30 C5 3.2341 no . 3_646
H30 C6 3.4738 no . 3_646
H30 H4 2.9799 no . 3_646
H30 H6 3.4084 no . 3_646
H30 H9 3.3693 no . 3_746
H30 H16 3.5444 no . 3_646
H30 H26 3.4898 no . 4_665
H31 C8 3.5481 no . 3_746
H31 C9 3.4173 no . 3_746
H31 C10 3.4863 no . 3_646
H31 H4 3.4337 no . 3_646
H31 H9 2.5942 no . 3_746
H31 H14 2.4812 no . 3_746
H31 H15 3.4543 no . 3_646
H31 H16 2.8196 no . 3_646
H32 Cl2 3.3493 no . 3_746
H32 H23 3.0006 no . 1_655
H32 H24 3.2577 no . 1_655
H33 F1 3.5004 no . .
H33 O1 2.8109 no . .
H33 O2 3.1546 no . .
H33 C9 3.5378 no . .
H33 C13 2.7509 no . .
H33 C14 3.1450 no . .
H33 C18 3.2191 no . .
H33 C23 3.3703 no . 3_656
H33 C24 3.5366 no . 3_656
H33 H13 2.7773 no . .
H33 H14 3.5212 no . .
H33 H17 3.5747 no . 1_655
H33 H24 2.6641 no . 3_656
H33 H25 3.0229 no . 3_656
H34 F1 3.5329 no . 2_567
H34 F2 2.9477 no . 2_567
H34 C11 3.3710 no . 1_655
H34 C12 3.4271 no . 1_655
H34 C13 3.1830 no . .
H34 C14 3.2992 no . .
H34 C15 3.4596 no . .
H34 C16 3.4712 no . .
H34 C17 3.3224 no . .
H34 C18 3.2016 no . .
H34 H17 2.7181 no . 1_655
H34 H19 3.4901 no . 1_655
H34 H20 2.9705 no . 1_655

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 Cl1 . . 2_466 3.279(7) 0.970 2.725 116.8 no
####################################################################### 
# 
# 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_Ir4a
_database_code_depnum_ccdc_archive 'CCDC 2070607'
loop_
_audit_author_name
_audit_author_address
'Yoshihito Kayaki'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-03-16 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C32 H30 Cl F4 Ir N2 O3 S'
_chemical_formula_moiety         'C32 H30 Cl F4 Ir N2 O3 S'
_chemical_formula_weight         826.33
_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 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.8860(16)
_cell_length_b                   19.686(4)
_cell_length_c                   20.376(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3163.3(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11150
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624.00
_exptl_absorpt_coefficient_mu    4.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.875

#==============================================================================
# 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            26180
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.173
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7239
_reflns_number_gt                6754
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# 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          ?
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7239
_refine_ls_number_parameters     429
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0015Fo² + 0.6000σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.045
_refine_diff_density_max         5.780
_refine_diff_density_min         -3.810
_refine_ls_extinction_method     
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_extinction_coef       145(15)
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3163 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.012(8)

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)
;
Ir Ir -1.4442 7.9887
;
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)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.41001(3) 0.693780(10) 0.627990(10) 0.01113(6) Uani 1 4 d . . .
Cl1 Cl 0.1906(2) 0.72788(8) 0.55177(7) 0.0185(4) Uani 1 4 d . . .
S1 S 0.12084(19) 0.75380(8) 0.72427(7) 0.0135(3) Uani 1 4 d . . .
F1 F -0.1098(5) 0.8505(2) 0.80637(18) 0.0219(10) Uani 1 4 d . . .
F2 F -0.0762(6) 0.8838(2) 0.9313(2) 0.0289(11) Uani 1 4 d . . .
F3 F 0.1706(6) 0.8270(2) 1.00675(19) 0.0317(12) Uani 1 4 d . . .
F4 F 0.3761(6) 0.7317(2) 0.95648(19) 0.0309(12) Uani 1 4 d . . .
O1 O 0.3697(6) 0.7018(2) 0.8220(2) 0.0187(11) Uani 1 4 d . . .
O2 O 0.0839(6) 0.6825(2) 0.7249(2) 0.0169(10) Uani 1 4 d . . .
O3 O -0.0042(6) 0.7985(2) 0.6968(2) 0.0193(11) Uani 1 4 d . . .
N1 N 0.5215(8) 0.7861(3) 0.5954(3) 0.0175(13) Uani 1 4 d . . .
N2 N 0.3058(7) 0.7673(3) 0.6960(3) 0.0114(12) Uani 1 4 d . . .
C1 C 0.4073(9) 0.5936(3) 0.6796(3) 0.0148(14) Uani 1 4 d . . .
C2 C 0.3678(9) 0.5856(3) 0.6119(3) 0.0167(15) Uani 1 4 d . . .
C3 C 0.5100(9) 0.6101(3) 0.5725(3) 0.0161(15) Uani 1 4 d . . .
C4 C 0.6354(7) 0.6347(3) 0.6183(3) 0.0144(14) Uani 1 4 d . . .
C5 C 0.5713(9) 0.6268(3) 0.6846(3) 0.0152(14) Uani 1 4 d . . .
C6 C 0.3117(9) 0.5660(3) 0.7360(3) 0.0212(17) Uani 1 4 d . . .
C7 C 0.2125(9) 0.5527(3) 0.5854(3) 0.0207(16) Uani 1 4 d . . .
C8 C 0.5208(9) 0.6056(4) 0.4996(3) 0.0202(17) Uani 1 4 d . . .
C9 C 0.8057(9) 0.6635(4) 0.5989(3) 0.0200(16) Uani 1 4 d . . .
C10 C 0.6746(9) 0.6350(3) 0.7456(3) 0.0159(15) Uani 1 4 d . . .
C11 C 0.6640(8) 0.7029(3) 0.7823(3) 0.0175(15) Uani 1 4 d . . .
C12 C 0.5483(8) 0.7055(4) 0.8415(3) 0.0207(17) Uani 1 4 d . . .
C13 C 0.2585(9) 0.7464(3) 0.8498(3) 0.0194(16) Uani 1 4 d . . .
C14 C 0.2643(10) 0.7624(4) 0.9163(3) 0.0238(17) Uani 1 4 d . . .
C15 C 0.1537(10) 0.8089(4) 0.9432(3) 0.0237(17) Uani 1 4 d . . .
C16 C 0.0300(9) 0.8382(4) 0.9054(3) 0.0180(16) Uani 1 4 d . . .
C17 C 0.0184(10) 0.8205(4) 0.8397(3) 0.0220(17) Uani 1 4 d . . .
C18 C 0.1336(8) 0.7757(3) 0.8108(3) 0.0125(14) Uani 1 4 d . . .
C19 C 0.5210(8) 0.8388(3) 0.6478(3) 0.0140(14) Uani 1 4 d . . .
C20 C 0.3405(9) 0.8390(3) 0.6772(3) 0.0159(15) Uani 1 4 d . . .
C21 C 0.5723(9) 0.9087(3) 0.6226(3) 0.0195(15) Uani 1 4 d . . .
C22 C 0.7322(10) 0.9331(3) 0.6380(3) 0.0228(17) Uani 1 4 d . . .
C23 C 0.7840(10) 0.9983(4) 0.6174(3) 0.0261(18) Uani 1 4 d . . .
C24 C 0.6754(11) 1.0375(4) 0.5784(4) 0.031(2) Uani 1 4 d . . .
C25 C 0.5195(13) 1.0122(4) 0.5631(4) 0.038(2) Uani 1 4 d . . .
C26 C 0.4678(11) 0.9484(4) 0.5841(4) 0.0271(19) Uani 1 4 d . . .
C27 C 0.3305(9) 0.8869(3) 0.7362(3) 0.0188(16) Uani 1 4 d . . .
C28 C 0.4456(10) 0.8821(3) 0.7881(3) 0.0225(17) Uani 1 4 d . . .
C29 C 0.4300(11) 0.9231(4) 0.8436(3) 0.0295(19) Uani 1 4 d . . .
C30 C 0.2928(12) 0.9680(4) 0.8471(4) 0.031(2) Uani 1 4 d . . .
C31 C 0.1817(11) 0.9746(4) 0.7963(4) 0.030(2) Uani 1 4 d . . .
C32 C 0.2013(10) 0.9327(3) 0.7401(4) 0.0248(18) Uani 1 4 d . . .
H1 H 0.64061 0.79226 0.58501 0.0210 Uiso 1 4 calc R . .
H2 H 0.47336 0.81599 0.56247 0.0212 Uiso 1 4 calc R . .
H3 H 0.34171 0.59032 0.7752 0.0254 Uiso 1 4 calc R . .
H4 H 0.1923 0.57074 0.72814 0.0255 Uiso 1 4 calc R . .
H5 H 0.33906 0.51882 0.74138 0.0256 Uiso 1 4 calc R . .
H6 H 0.15161 0.53069 0.62015 0.0249 Uiso 1 4 calc R . .
H7 H 0.14188 0.58685 0.56576 0.0250 Uiso 1 4 calc R . .
H8 H 0.24351 0.51976 0.55277 0.0249 Uiso 1 4 calc R . .
H9 H 0.5957 0.6404 0.48376 0.0242 Uiso 1 4 calc R . .
H10 H 0.56442 0.56187 0.48754 0.0243 Uiso 1 4 calc R . .
H11 H 0.41047 0.61171 0.4806 0.0244 Uiso 1 4 calc R . .
H12 H 0.78924 0.70291 0.57194 0.0243 Uiso 1 4 calc R . .
H13 H 0.86866 0.67581 0.63741 0.0242 Uiso 1 4 calc R . .
H14 H 0.86758 0.62979 0.57464 0.0243 Uiso 1 4 calc R . .
H15 H 0.77723 0.71485 0.7969 0.0211 Uiso 1 4 calc R . .
H16 H 0.62349 0.73689 0.75161 0.0211 Uiso 1 4 calc R . .
H17 H 0.56386 0.74805 0.8648 0.0249 Uiso 1 4 calc R . .
H18 H 0.57099 0.66793 0.87104 0.0248 Uiso 1 4 calc R . .
H19 H 0.60176 0.82502 0.68188 0.0167 Uiso 1 4 calc R . .
H20 H 0.25848 0.85373 0.64397 0.0191 Uiso 1 4 calc R . .
H21 H 0.8074 0.90532 0.66078 0.0275 Uiso 1 4 calc R . .
H22 H 0.88893 1.0157 0.62978 0.0313 Uiso 1 4 calc R . .
H23 H 0.70857 1.08018 0.56373 0.0370 Uiso 1 4 calc R . .
H24 H 0.44658 1.03905 0.53831 0.0456 Uiso 1 4 calc R . .
H25 H 0.36282 0.93158 0.57111 0.0325 Uiso 1 4 calc R . .
H26 H 0.53454 0.85125 0.78531 0.0270 Uiso 1 4 calc R . .
H27 H 0.50841 0.92024 0.87759 0.0354 Uiso 1 4 calc R . .
H28 H 0.27758 0.99394 0.88479 0.0377 Uiso 1 4 calc R . .
H29 H 0.09303 1.00566 0.7983 0.0363 Uiso 1 4 calc R . .
H30 H 0.12649 0.937 0.70506 0.0297 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR97
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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


_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ir1 Cl1 2.4197(16) yes .
Ir1 N1 2.125(5) yes .
Ir1 N2 2.165(5) yes .
Ir1 C1 2.235(6) yes .
Ir1 C2 2.180(6) yes .
Ir1 C3 2.148(7) yes .
Ir1 C4 2.134(6) yes .
Ir1 C5 2.166(6) yes .
S1 O2 1.434(4) yes .
S1 O3 1.436(5) yes .
S1 N2 1.590(5) yes .
S1 C18 1.818(6) yes .
F1 C17 1.353(8) yes .
F2 C16 1.336(8) yes .
F3 C15 1.349(8) yes .
F4 C14 1.347(9) yes .
O1 C12 1.465(8) yes .
O1 C13 1.363(8) yes .
N1 C19 1.491(8) yes .
N2 C20 1.490(8) yes .
C1 C2 1.424(9) yes .
C1 C5 1.452(9) yes .
C1 C6 1.478(9) yes .
C2 C3 1.461(9) yes .
C2 C7 1.487(9) yes .
C3 C4 1.443(9) yes .
C3 C8 1.490(9) yes .
C4 C5 1.452(9) yes .
C4 C9 1.510(9) yes .
C5 C10 1.495(9) yes .
C10 C11 1.534(9) yes .
C11 C12 1.513(9) yes .
C13 C14 1.391(9) yes .
C13 C18 1.391(9) yes .
C14 C15 1.379(11) yes .
C15 C16 1.371(10) yes .
C16 C17 1.385(9) yes .
C17 C18 1.398(9) yes .
C19 C20 1.544(9) yes .
C19 C21 1.523(9) yes .
C20 C27 1.529(9) yes .
C21 C22 1.386(10) yes .
C21 C26 1.381(10) yes .
C22 C23 1.412(10) yes .
C23 C24 1.399(11) yes .
C24 C25 1.363(13) yes .
C25 C26 1.388(11) yes .
C27 C28 1.396(10) yes .
C27 C32 1.364(10) yes .
C28 C29 1.395(10) yes .
C29 C30 1.398(12) yes .
C30 C31 1.363(12) yes .
C31 C32 1.418(10) yes .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl1 Ir1 N1 81.83(16) yes . .
Cl1 Ir1 N2 87.36(14) yes . .
Cl1 Ir1 C1 122.69(17) yes . .
Cl1 Ir1 C2 93.74(17) yes . .
Cl1 Ir1 C3 97.89(18) yes . .
Cl1 Ir1 C4 133.42(17) yes . .
Cl1 Ir1 C5 158.58(17) yes . .
N1 Ir1 N2 77.7(2) yes . .
N1 Ir1 C1 154.9(2) yes . .
N1 Ir1 C2 148.3(2) yes . .
N1 Ir1 C3 109.8(2) yes . .
N1 Ir1 C4 95.3(2) yes . .
N1 Ir1 C5 116.4(2) yes . .
N2 Ir1 C1 106.5(2) yes . .
N2 Ir1 C2 133.7(2) yes . .
N2 Ir1 C3 171.3(2) yes . .
N2 Ir1 C4 137.7(2) yes . .
N2 Ir1 C5 106.8(2) yes . .
C1 Ir1 C2 37.6(2) yes . .
C1 Ir1 C3 64.8(2) yes . .
C1 Ir1 C4 64.6(2) yes . .
C1 Ir1 C5 38.5(2) yes . .
C2 Ir1 C3 39.4(2) yes . .
C2 Ir1 C4 65.2(2) yes . .
C2 Ir1 C5 64.8(2) yes . .
C3 Ir1 C4 39.4(2) yes . .
C3 Ir1 C5 66.3(2) yes . .
C4 Ir1 C5 39.5(2) yes . .
O2 S1 O3 117.6(3) yes . .
O2 S1 N2 110.6(3) yes . .
O2 S1 C18 103.6(3) yes . .
O3 S1 N2 112.7(3) yes . .
O3 S1 C18 105.8(3) yes . .
N2 S1 C18 105.2(3) yes . .
C12 O1 C13 118.3(5) yes . .
Ir1 N1 C19 111.7(4) yes . .
Ir1 N2 S1 118.0(3) yes . .
Ir1 N2 C20 113.6(4) yes . .
S1 N2 C20 114.8(4) yes . .
Ir1 C1 C2 69.1(3) yes . .
Ir1 C1 C5 68.2(3) yes . .
Ir1 C1 C6 134.0(5) yes . .
C2 C1 C5 108.2(5) yes . .
C2 C1 C6 127.0(6) yes . .
C5 C1 C6 124.4(6) yes . .
Ir1 C2 C1 73.3(3) yes . .
Ir1 C2 C3 69.1(3) yes . .
Ir1 C2 C7 127.3(4) yes . .
C1 C2 C3 109.1(6) yes . .
C1 C2 C7 125.5(6) yes . .
C3 C2 C7 125.2(6) yes . .
Ir1 C3 C2 71.5(3) yes . .
Ir1 C3 C4 69.8(4) yes . .
Ir1 C3 C8 126.2(5) yes . .
C2 C3 C4 106.4(5) yes . .
C2 C3 C8 124.9(6) yes . .
C4 C3 C8 128.6(6) yes . .
Ir1 C4 C3 70.8(4) yes . .
Ir1 C4 C5 71.5(3) yes . .
Ir1 C4 C9 124.1(4) yes . .
C3 C4 C5 109.1(5) yes . .
C3 C4 C9 124.5(6) yes . .
C5 C4 C9 126.4(5) yes . .
Ir1 C5 C1 73.3(4) yes . .
Ir1 C5 C4 69.1(3) yes . .
Ir1 C5 C10 134.2(4) yes . .
C1 C5 C4 107.0(5) yes . .
C1 C5 C10 126.3(5) yes . .
C4 C5 C10 125.0(6) yes . .
C5 C10 C11 118.0(5) yes . .
C10 C11 C12 116.8(6) yes . .
O1 C12 C11 111.2(5) yes . .
O1 C13 C14 121.9(6) yes . .
O1 C13 C18 119.0(6) yes . .
C14 C13 C18 119.0(6) yes . .
F4 C14 C13 120.8(6) yes . .
F4 C14 C15 118.0(6) yes . .
C13 C14 C15 121.2(7) yes . .
F3 C15 C14 119.7(6) yes . .
F3 C15 C16 119.9(6) yes . .
C14 C15 C16 120.4(6) yes . .
F2 C16 C15 120.4(6) yes . .
F2 C16 C17 120.6(6) yes . .
C15 C16 C17 119.0(6) yes . .
F1 C17 C16 115.2(6) yes . .
F1 C17 C18 123.3(6) yes . .
C16 C17 C18 121.5(6) yes . .
S1 C18 C13 119.7(5) yes . .
S1 C18 C17 121.5(5) yes . .
C13 C18 C17 118.8(6) yes . .
N1 C19 C20 106.4(5) yes . .
N1 C19 C21 112.7(5) yes . .
C20 C19 C21 111.9(5) yes . .
N2 C20 C19 105.5(5) yes . .
N2 C20 C27 111.9(5) yes . .
C19 C20 C27 110.7(5) yes . .
C19 C21 C22 118.5(6) yes . .
C19 C21 C26 123.0(6) yes . .
C22 C21 C26 118.4(6) yes . .
C21 C22 C23 120.7(6) yes . .
C22 C23 C24 119.5(7) yes . .
C23 C24 C25 118.8(7) yes . .
C24 C25 C26 121.6(8) yes . .
C21 C26 C25 120.8(8) yes . .
C20 C27 C28 121.4(6) yes . .
C20 C27 C32 119.5(6) yes . .
C28 C27 C32 119.0(6) yes . .
C27 C28 C29 121.2(7) yes . .
C28 C29 C30 118.3(7) yes . .
C29 C30 C31 121.3(7) yes . .
C30 C31 C32 119.2(7) yes . .
C27 C32 C31 120.9(7) yes . .
####################################################################### 
# 
# 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_Ir2a_CH2Cl2
_database_code_depnum_ccdc_archive 'CCDC 2070605'
loop_
_audit_author_name
_audit_author_address
'Yoshihito Kayaki'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-03-16 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C33 H35 Cl3 F5 Ir N2 O3 S'
_chemical_formula_moiety         'C33 H35 Cl3 F5 Ir N2 O3 S'
_chemical_formula_weight         933.28
_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 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.170(2)
_cell_length_b                   15.036(4)
_cell_length_c                   27.939(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3432.0(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11919
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840.00
_exptl_absorpt_coefficient_mu    4.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_T_max  0.843

#==============================================================================
# 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            28362
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.077
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7856
_reflns_number_gt                6569
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# 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          ?
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         7856
_refine_ls_number_parameters     478
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0005Fo² + 0.6350σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.048
_refine_diff_density_max         4.050
_refine_diff_density_min         -2.580
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3436 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.001(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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
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)
;
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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.83838(3) 0.849090(10) 0.142320(10) 0.01147(5) Uani 1 4 d . . .
Cl1 Cl 1.05866(19) 0.88911(11) 0.19704(5) 0.0198(4) Uani 1 4 d . . .
Cl2 Cl 0.1408(3) 0.30594(15) 0.14909(8) 0.0508(6) Uani 1 4 d . . .
Cl3 Cl 0.2693(3) 0.45859(17) 0.20210(9) 0.0535(7) Uani 1 4 d . . .
S1 S 1.12523(17) 0.93175(10) 0.07561(5) 0.0152(4) Uani 1 4 d . . .
F1 F 1.3629(5) 1.0580(3) 0.01987(15) 0.0388(13) Uani 1 4 d . . .
F2 F 1.3799(6) 1.0830(4) -0.07378(17) 0.0477(15) Uani 1 4 d . . .
F3 F 1.1677(7) 1.0027(3) -0.13420(14) 0.0418(12) Uani 1 4 d . . .
F4 F 0.9214(6) 0.9010(3) -0.09762(15) 0.0371(12) Uani 1 4 d . . .
F5 F 0.8984(5) 0.8743(3) -0.00384(14) 0.0278(11) Uani 1 4 d . . .
O1 O 1.1651(6) 0.8395(3) 0.07491(15) 0.0221(10) Uani 1 4 d . . .
O2 O 1.2389(6) 0.9913(3) 0.09824(16) 0.0242(13) Uani 1 4 d . . .
O3 O 0.6035(6) 0.5082(4) 0.2993(2) 0.0315(15) Uani 1 4 d . . .
N1 N 0.7393(8) 0.9712(3) 0.16761(19) 0.0149(13) Uani 1 4 d . . .
N2 N 0.9419(6) 0.9450(3) 0.09351(17) 0.0134(12) Uani 1 4 d . . .
C1 C 0.8764(7) 0.7060(4) 0.1443(3) 0.0185(14) Uani 1 4 d . . .
C2 C 0.8241(9) 0.7290(4) 0.0971(2) 0.0180(15) Uani 1 4 d . . .
C3 C 0.6638(9) 0.7733(4) 0.1015(2) 0.0159(14) Uani 1 4 d . . .
C4 C 0.6209(7) 0.7716(4) 0.1516(2) 0.0180(16) Uani 1 4 d . . .
C5 C 0.7505(8) 0.7325(4) 0.1784(2) 0.0157(15) Uani 1 4 d . . .
C6 C 1.0344(8) 0.6589(5) 0.1554(3) 0.0291(18) Uani 1 4 d . . .
C7 C 0.9046(9) 0.7024(5) 0.0523(3) 0.0251(18) Uani 1 4 d . . .
C8 C 0.5632(9) 0.8073(5) 0.0613(2) 0.0250(18) Uani 1 4 d . . .
C9 C 0.4591(8) 0.8048(4) 0.1711(2) 0.0228(17) Uani 1 4 d . . .
C10 C 0.7492(9) 0.7107(4) 0.2309(2) 0.0210(17) Uani 1 4 d . . .
C11 C 0.6843(10) 0.6168(5) 0.2398(2) 0.0294(19) Uani 1 4 d . . .
C12 C 0.6782(10) 0.5943(4) 0.2919(2) 0.0277(18) Uani 1 4 d . . .
C13 C 0.7358(7) 1.0415(4) 0.1303(2) 0.0152(15) Uani 1 4 d . . .
C14 C 0.8981(7) 1.0396(4) 0.1026(2) 0.0148(14) Uani 1 4 d . . .
C15 C 0.7081(7) 1.1344(4) 0.1516(2) 0.0149(14) Uani 1 4 d . . .
C16 C 0.6168(9) 1.1955(4) 0.1270(2) 0.0247(18) Uani 1 4 d . . .
C17 C 0.5927(9) 1.2811(5) 0.1448(3) 0.0307(18) Uani 1 4 d . . .
C18 C 0.6586(10) 1.3042(4) 0.1880(2) 0.0243(16) Uani 1 4 d . . .
C19 C 0.7533(9) 1.2433(5) 0.2132(3) 0.0254(18) Uani 1 4 d . . .
C20 C 0.7781(8) 1.1585(5) 0.1947(2) 0.0216(15) Uani 1 4 d . . .
C21 C 0.8804(7) 1.0922(4) 0.0563(2) 0.0155(15) Uani 1 4 d . . .
C22 C 0.9795(9) 1.1657(4) 0.0476(2) 0.0243(17) Uani 1 4 d . . .
C23 C 0.9650(9) 1.2112(5) 0.0042(3) 0.0299(19) Uani 1 4 d . . .
C24 C 0.8590(9) 1.1843(4) -0.0297(2) 0.0264(17) Uani 1 4 d . . .
C25 C 0.7611(9) 1.1099(5) -0.0216(2) 0.0263(18) Uani 1 4 d . . .
C26 C 0.7724(8) 1.0649(4) 0.0214(2) 0.0184(15) Uani 1 4 d . . .
C27 C 1.1318(7) 0.9628(4) 0.0125(2) 0.0159(15) Uani 1 4 d . . .
C28 C 1.2495(8) 1.0177(4) -0.0066(2) 0.0214(17) Uani 1 4 d . . .
C29 C 1.2602(9) 1.0330(5) -0.0558(3) 0.0290(19) Uani 1 4 d . . .
C30 C 1.1547(11) 0.9920(5) -0.0863(2) 0.0284(17) Uani 1 4 d . . .
C31 C 1.0309(9) 0.9375(4) -0.0681(2) 0.0218(16) Uani 1 4 d . . .
C32 C 1.0219(8) 0.9259(4) -0.0191(2) 0.0187(16) Uani 1 4 d . . .
C33 C 0.0952(11) 0.3981(6) 0.1846(3) 0.042(2) Uani 1 4 d . . .
H1 H 0.646(9) 0.967(4) 0.183(3) 0.019(18) Uiso 1 4 d . . .
H2 H 0.800(9) 0.984(5) 0.193(3) 0.02(2) Uiso 1 4 d . . .
H3 H 1.11865 0.68014 0.13437 0.0348 Uiso 1 4 calc R . .
H4 H 1.0645 0.67108 0.18797 0.0348 Uiso 1 4 calc R . .
H5 H 1.02133 0.59592 0.1512 0.0350 Uiso 1 4 calc R . .
H6 H 0.90554 0.63869 0.05006 0.0302 Uiso 1 4 calc R . .
H7 H 0.84484 0.72665 0.02574 0.0303 Uiso 1 4 calc R . .
H8 H 1.01505 0.72423 0.05159 0.0302 Uiso 1 4 calc R . .
H9 H 0.48752 0.85077 0.07321 0.0300 Uiso 1 4 calc R . .
H10 H 0.63294 0.83418 0.03772 0.0300 Uiso 1 4 calc R . .
H11 H 0.50363 0.75909 0.04693 0.0300 Uiso 1 4 calc R . .
H12 H 0.3845 0.75592 0.17469 0.0273 Uiso 1 4 calc R . .
H13 H 0.47648 0.83241 0.20169 0.0271 Uiso 1 4 calc R . .
H14 H 0.41363 0.84753 0.14932 0.0273 Uiso 1 4 calc R . .
H15 H 0.86077 0.71573 0.24245 0.0251 Uiso 1 4 calc R . .
H16 H 0.68095 0.75408 0.24716 0.0252 Uiso 1 4 calc R . .
H17 H 0.57408 0.6114 0.22728 0.0353 Uiso 1 4 calc R . .
H18 H 0.75463 0.57346 0.22437 0.0352 Uiso 1 4 calc R . .
H19 H 0.61299 0.63752 0.30917 0.0333 Uiso 1 4 calc R . .
H20 H 0.78754 0.59238 0.30533 0.0333 Uiso 1 4 calc R . .
H21 H 0.64645 1.02846 0.10799 0.0182 Uiso 1 4 calc R . .
H22 H 0.98353 1.06703 0.12232 0.0176 Uiso 1 4 calc R . .
H23 H 0.57203 1.17974 0.09762 0.0296 Uiso 1 4 calc R . .
H24 H 0.53112 1.32189 0.12746 0.0368 Uiso 1 4 calc R . .
H25 H 0.63992 1.3608 0.20033 0.0292 Uiso 1 4 calc R . .
H26 H 0.80106 1.25934 0.24216 0.0304 Uiso 1 4 calc R . .
H27 H 0.84023 1.11729 0.2116 0.0259 Uiso 1 4 calc R . .
H28 H 1.05246 1.18492 0.07101 0.0291 Uiso 1 4 calc R . .
H29 H 1.02982 1.2611 -0.00103 0.0359 Uiso 1 4 calc R . .
H30 H 0.85213 1.21502 -0.0585 0.0316 Uiso 1 4 calc R . .
H31 H 0.68814 1.09009 -0.04486 0.0316 Uiso 1 4 calc R . .
H32 H 0.70668 1.0155 0.02723 0.0221 Uiso 1 4 calc R . .
H33 H 0.02367 0.43672 0.1663 0.0499 Uiso 1 4 calc R . .
H34 H 0.03829 0.37739 0.21296 0.0499 Uiso 1 4 calc R . .
H35 H 0.663(10) 0.479(5) 0.311(3) 0.03(2) Uiso 1 4 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR97
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ir1 Cl1 2.4368(16) yes .
Ir1 N1 2.128(5) yes .
Ir1 N2 2.158(5) yes .
Ir1 C1 2.175(5) yes .
Ir1 C2 2.207(6) yes .
Ir1 C3 2.153(6) yes .
Ir1 C4 2.140(6) yes .
Ir1 C5 2.146(6) yes .
Cl2 C33 1.744(9) yes .
Cl3 C33 1.758(9) yes .
S1 O1 1.426(4) yes .
S1 O2 1.437(5) yes .
S1 N2 1.592(5) yes .
S1 C27 1.825(6) yes .
F1 C28 1.330(8) yes .
F2 C29 1.332(9) yes .
F3 C30 1.351(8) yes .
F4 C31 1.336(8) yes .
F5 C32 1.342(7) yes .
O3 C12 1.445(9) yes .
N1 C13 1.484(8) yes .
N2 C14 1.488(8) yes .
C1 C2 1.428(9) yes .
C1 C5 1.457(9) yes .
C1 C6 1.505(9) yes .
C2 C3 1.475(10) yes .
C2 C7 1.470(9) yes .
C3 C4 1.444(8) yes .
C3 C8 1.483(9) yes .
C4 C5 1.424(9) yes .
C4 C9 1.515(9) yes .
C5 C10 1.504(9) yes .
C10 C11 1.529(10) yes .
C11 C12 1.493(9) yes .
C13 C14 1.536(8) yes .
C13 C15 1.535(8) yes .
C14 C21 1.525(8) yes .
C15 C16 1.368(9) yes .
C15 C20 1.383(8) yes .
C16 C17 1.392(10) yes .
C17 C18 1.367(11) yes .
C18 C19 1.391(10) yes .
C19 C20 1.389(10) yes .
C21 C22 1.391(9) yes .
C21 C26 1.377(9) yes .
C22 C23 1.398(10) yes .
C23 C24 1.345(10) yes .
C24 C25 1.393(10) yes .
C25 C26 1.384(9) yes .
C27 C28 1.375(9) yes .
C27 C32 1.377(9) yes .
C28 C29 1.398(10) yes .
C29 C30 1.360(11) yes .
C30 C31 1.398(10) yes .
C31 C32 1.382(9) yes .
O3 H35 0.74(8) no .
N1 H1 0.87(8) no .
N1 H2 0.88(7) no .
C6 H3 0.960 no .
C6 H4 0.960 no .
C6 H5 0.960 no .
C7 H6 0.960 no .
C7 H7 0.960 no .
C7 H8 0.960 no .
C8 H9 0.960 no .
C8 H10 0.960 no .
C8 H11 0.960 no .
C9 H12 0.960 no .
C9 H13 0.960 no .
C9 H14 0.960 no .
C10 H15 0.970 no .
C10 H16 0.970 no .
C11 H17 0.970 no .
C11 H18 0.970 no .
C12 H19 0.970 no .
C12 H20 0.970 no .
C13 H21 0.980 no .
C14 H22 0.980 no .
C16 H23 0.930 no .
C17 H24 0.930 no .
C18 H25 0.930 no .
C19 H26 0.930 no .
C20 H27 0.930 no .
C22 H28 0.930 no .
C23 H29 0.930 no .
C24 H30 0.930 no .
C25 H31 0.930 no .
C26 H32 0.930 no .
C33 H33 0.970 no .
C33 H34 0.970 no .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl1 Ir1 N1 81.92(16) yes . .
Cl1 Ir1 N2 86.68(14) yes . .
Cl1 Ir1 C1 97.06(17) yes . .
Cl1 Ir1 C2 126.88(19) yes . .
Cl1 Ir1 C3 162.27(16) yes . .
Cl1 Ir1 C4 132.16(17) yes . .
Cl1 Ir1 C5 98.87(18) yes . .
N1 Ir1 N2 77.4(2) yes . .
N1 Ir1 C1 154.1(2) yes . .
N1 Ir1 C2 151.2(2) yes . .
N1 Ir1 C3 112.4(2) yes . .
N1 Ir1 C4 96.5(2) yes . .
N1 Ir1 C5 115.0(2) yes . .
N2 Ir1 C1 128.4(2) yes . .
N2 Ir1 C2 101.9(2) yes . .
N2 Ir1 C3 106.2(2) yes . .
N2 Ir1 C4 140.0(2) yes . .
N2 Ir1 C5 166.9(2) yes . .
C1 Ir1 C2 38.0(2) yes . .
C1 Ir1 C3 65.4(2) yes . .
C1 Ir1 C4 65.0(2) yes . .
C1 Ir1 C5 39.4(2) yes . .
C2 Ir1 C3 39.5(3) yes . .
C2 Ir1 C4 65.2(2) yes . .
C2 Ir1 C5 65.3(2) yes . .
C3 Ir1 C4 39.3(2) yes . .
C3 Ir1 C5 66.1(2) yes . .
C4 Ir1 C5 38.8(2) yes . .
O1 S1 O2 117.7(3) yes . .
O1 S1 N2 110.0(3) yes . .
O1 S1 C27 103.2(3) yes . .
O2 S1 N2 113.1(3) yes . .
O2 S1 C27 104.3(3) yes . .
N2 S1 C27 107.4(3) yes . .
Ir1 N1 C13 112.9(4) yes . .
Ir1 N2 S1 118.9(3) yes . .
Ir1 N2 C14 115.9(4) yes . .
S1 N2 C14 113.6(4) yes . .
Ir1 C1 C2 72.2(3) yes . .
Ir1 C1 C5 69.2(3) yes . .
Ir1 C1 C6 126.4(4) yes . .
C2 C1 C5 109.0(5) yes . .
C2 C1 C6 124.1(6) yes . .
C5 C1 C6 126.8(6) yes . .
Ir1 C2 C1 69.7(3) yes . .
Ir1 C2 C3 68.2(3) yes . .
Ir1 C2 C7 133.3(5) yes . .
C1 C2 C3 107.4(5) yes . .
C1 C2 C7 125.9(6) yes . .
C3 C2 C7 126.2(6) yes . .
Ir1 C3 C2 72.2(4) yes . .
Ir1 C3 C4 69.9(3) yes . .
Ir1 C3 C8 125.9(4) yes . .
C2 C3 C4 106.7(5) yes . .
C2 C3 C8 125.8(5) yes . .
C4 C3 C8 127.3(6) yes . .
Ir1 C4 C3 70.8(4) yes . .
Ir1 C4 C5 70.8(3) yes . .
Ir1 C4 C9 126.1(4) yes . .
C3 C4 C5 109.6(5) yes . .
C3 C4 C9 123.7(6) yes . .
C5 C4 C9 126.6(6) yes . .
Ir1 C5 C1 71.4(3) yes . .
Ir1 C5 C4 70.4(3) yes . .
Ir1 C5 C10 129.7(4) yes . .
C1 C5 C4 107.1(5) yes . .
C1 C5 C10 125.7(6) yes . .
C4 C5 C10 126.6(6) yes . .
C5 C10 C11 111.2(5) yes . .
C10 C11 C12 112.3(6) yes . .
O3 C12 C11 111.0(6) yes . .
N1 C13 C14 108.9(5) yes . .
N1 C13 C15 112.3(5) yes . .
C14 C13 C15 109.8(5) yes . .
N2 C14 C13 108.2(5) yes . .
N2 C14 C21 111.9(5) yes . .
C13 C14 C21 109.7(5) yes . .
C13 C15 C16 119.9(5) yes . .
C13 C15 C20 121.0(5) yes . .
C16 C15 C20 119.1(6) yes . .
C15 C16 C17 121.2(6) yes . .
C16 C17 C18 119.7(7) yes . .
C17 C18 C19 119.9(6) yes . .
C18 C19 C20 119.8(6) yes . .
C15 C20 C19 120.3(6) yes . .
C14 C21 C22 120.3(5) yes . .
C14 C21 C26 120.4(5) yes . .
C22 C21 C26 119.2(6) yes . .
C21 C22 C23 119.3(6) yes . .
C22 C23 C24 121.2(7) yes . .
C23 C24 C25 119.8(6) yes . .
C24 C25 C26 119.7(6) yes . .
C21 C26 C25 120.7(6) yes . .
S1 C27 C28 123.3(5) yes . .
S1 C27 C32 119.8(5) yes . .
C28 C27 C32 116.8(6) yes . .
F1 C28 C27 123.1(6) yes . .
F1 C28 C29 115.4(6) yes . .
C27 C28 C29 121.6(6) yes . .
F2 C29 C28 120.6(6) yes . .
F2 C29 C30 119.0(6) yes . .
C28 C29 C30 120.3(7) yes . .
F3 C30 C29 121.2(7) yes . .
F3 C30 C31 119.2(6) yes . .
C29 C30 C31 119.6(6) yes . .
F4 C31 C30 120.0(6) yes . .
F4 C31 C32 121.6(6) yes . .
C30 C31 C32 118.3(6) yes . .
F5 C32 C27 121.3(6) yes . .
F5 C32 C31 115.4(6) yes . .
C27 C32 C31 123.3(6) yes . .
Cl2 C33 Cl3 113.4(5) yes . .
C12 O3 H35 109(6) no . .
Ir1 N1 H1 115(4) no . .
Ir1 N1 H2 104(5) no . .
C13 N1 H1 112(5) no . .
C13 N1 H2 115(5) no . .
H1 N1 H2 97(7) no . .
C1 C6 H3 109.408 no . .
C1 C6 H4 108.996 no . .
C1 C6 H5 110.095 no . .
H3 C6 H4 109.442 no . .
H3 C6 H5 109.442 no . .
H4 C6 H5 109.442 no . .
C2 C7 H6 109.244 no . .
C2 C7 H7 109.085 no . .
C2 C7 H8 110.169 no . .
H6 C7 H7 109.449 no . .
H6 C7 H8 109.437 no . .
H7 C7 H8 109.442 no . .
C3 C8 H9 109.156 no . .
C3 C8 H10 109.596 no . .
C3 C8 H11 109.738 no . .
H9 C8 H10 109.446 no . .
H9 C8 H11 109.443 no . .
H10 C8 H11 109.449 no . .
C4 C9 H12 109.820 no . .
C4 C9 H13 109.438 no . .
C4 C9 H14 109.239 no . .
H12 C9 H13 109.447 no . .
H12 C9 H14 109.440 no . .
H13 C9 H14 109.443 no . .
C5 C10 H15 107.478 no . .
C5 C10 H16 108.360 no . .
C11 C10 H15 110.057 no . .
C11 C10 H16 110.206 no . .
H15 C10 H16 109.434 no . .
C10 C11 H17 109.850 no . .
C10 C11 H18 110.029 no . .
C12 C11 H17 107.583 no . .
C12 C11 H18 107.544 no . .
H17 C11 H18 109.438 no . .
O3 C12 H19 107.226 no . .
O3 C12 H20 107.845 no . .
C11 C12 H19 110.611 no . .
C11 C12 H20 110.707 no . .
H19 C12 H20 109.364 no . .
N1 C13 H21 108.642 no . .
C14 C13 H21 108.537 no . .
C15 C13 H21 108.558 no . .
N2 C14 H22 109.084 no . .
C13 C14 H22 108.933 no . .
C21 C14 H22 109.014 no . .
C15 C16 H23 119.059 no . .
C17 C16 H23 119.693 no . .
C16 C17 H24 120.022 no . .
C18 C17 H24 120.315 no . .
C17 C18 H25 119.678 no . .
C19 C18 H25 120.463 no . .
C18 C19 H26 120.142 no . .
C20 C19 H26 120.026 no . .
C15 C20 H27 119.524 no . .
C19 C20 H27 120.183 no . .
C21 C22 H28 119.882 no . .
C23 C22 H28 120.769 no . .
C22 C23 H29 118.918 no . .
C24 C23 H29 119.850 no . .
C23 C24 H30 119.964 no . .
C25 C24 H30 120.207 no . .
C24 C25 H31 120.884 no . .
C26 C25 H31 119.460 no . .
C21 C26 H32 119.006 no . .
C25 C26 H32 120.263 no . .
Cl2 C33 H33 107.770 no . .
Cl2 C33 H34 108.232 no . .
Cl3 C33 H33 108.884 no . .
Cl3 C33 H34 109.039 no . .
H33 C33 H34 109.486 no . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Ir1 N1 C13 111.5(3) no . . . .
Cl1 Ir1 N2 S1 59.9(3) no . . . .
Cl1 Ir1 N2 C14 -81.0(3) no . . . .
Cl1 Ir1 C1 C2 -145.39(18) no . . . .
Cl1 Ir1 C1 C5 95.4(2) no . . . .
Cl1 Ir1 C1 C6 -25.7(5) no . . . .
Cl1 Ir1 C2 C1 44.8(3) no . . . .
Cl1 Ir1 C2 C3 164.11(9) no . . . .
Cl1 Ir1 C2 C7 -76.0(5) no . . . .
Cl1 Ir1 C4 C3 -157.28(10) no . . . .
Cl1 Ir1 C4 C5 -37.4(3) no . . . .
Cl1 Ir1 C4 C9 84.5(4) no . . . .
Cl1 Ir1 C5 C1 -90.3(2) no . . . .
Cl1 Ir1 C5 C4 152.87(19) no . . . .
Cl1 Ir1 C5 C10 31.0(5) no . . . .
N1 Ir1 N2 S1 142.3(3) no . . . .
N1 Ir1 N2 C14 1.5(3) no . . . .
N2 Ir1 N1 C13 23.1(3) no . . . .
N1 Ir1 C1 C2 128.6(5) no . . . .
N1 Ir1 C1 C5 9.3(7) no . . . .
N1 Ir1 C1 C6 -111.8(6) no . . . .
C1 Ir1 N1 C13 -159.0(4) no . . . .
N1 Ir1 C2 C1 -134.9(4) no . . . .
N1 Ir1 C2 C3 -15.6(6) no . . . .
N1 Ir1 C2 C7 104.3(7) no . . . .
C2 Ir1 N1 C13 -68.8(6) no . . . .
N1 Ir1 C3 C2 171.9(2) no . . . .
N1 Ir1 C3 C4 -72.0(3) no . . . .
N1 Ir1 C3 C8 50.2(5) no . . . .
C3 Ir1 N1 C13 -79.4(4) no . . . .
N1 Ir1 C4 C3 117.7(2) no . . . .
N1 Ir1 C4 C5 -122.4(2) no . . . .
N1 Ir1 C4 C9 -0.5(4) no . . . .
C4 Ir1 N1 C13 -116.8(4) no . . . .
N1 Ir1 C5 C1 -175.5(2) no . . . .
N1 Ir1 C5 C4 67.7(3) no . . . .
N1 Ir1 C5 C10 -54.1(6) no . . . .
C5 Ir1 N1 C13 -152.5(3) no . . . .
N2 Ir1 C1 C2 -54.0(3) no . . . .
N2 Ir1 C1 C5 -173.25(18) no . . . .
N2 Ir1 C1 C6 65.6(6) no . . . .
C1 Ir1 N2 S1 -36.5(4) no . . . .
C1 Ir1 N2 C14 -177.4(3) no . . . .
N2 Ir1 C2 C1 139.6(2) no . . . .
N2 Ir1 C2 C3 -101.1(2) no . . . .
N2 Ir1 C2 C7 18.8(6) no . . . .
C2 Ir1 N2 S1 -67.2(3) no . . . .
C2 Ir1 N2 C14 152.0(3) no . . . .
N2 Ir1 C3 C2 89.2(2) no . . . .
N2 Ir1 C3 C4 -154.7(2) no . . . .
N2 Ir1 C3 C8 -32.6(5) no . . . .
C3 Ir1 N2 S1 -107.7(3) no . . . .
C3 Ir1 N2 C14 111.4(3) no . . . .
N2 Ir1 C4 C3 39.6(4) no . . . .
N2 Ir1 C4 C5 159.4(2) no . . . .
N2 Ir1 C4 C9 -78.7(5) no . . . .
C4 Ir1 N2 S1 -132.6(3) no . . . .
C4 Ir1 N2 C14 86.5(4) no . . . .
C1 Ir1 C2 C1 0.0(2) no . . . .
C1 Ir1 C2 C3 119.3(4) no . . . .
C1 Ir1 C2 C7 -120.8(7) no . . . .
C2 Ir1 C1 C2 0.0(3) no . . . .
C2 Ir1 C1 C5 -119.2(4) no . . . .
C2 Ir1 C1 C6 119.7(7) no . . . .
C1 Ir1 C3 C2 -36.2(2) no . . . .
C1 Ir1 C3 C4 79.9(3) no . . . .
C1 Ir1 C3 C8 -158.0(5) no . . . .
C3 Ir1 C1 C2 37.6(2) no . . . .
C3 Ir1 C1 C5 -81.6(3) no . . . .
C3 Ir1 C1 C6 157.3(6) no . . . .
C1 Ir1 C4 C3 -81.1(3) no . . . .
C1 Ir1 C4 C5 38.7(3) no . . . .
C1 Ir1 C4 C9 160.6(5) no . . . .
C4 Ir1 C1 C2 81.1(3) no . . . .
C4 Ir1 C1 C5 -38.1(2) no . . . .
C4 Ir1 C1 C6 -159.2(6) no . . . .
C1 Ir1 C5 C1 0.0(3) no . . . .
C1 Ir1 C5 C4 -116.8(4) no . . . .
C1 Ir1 C5 C10 121.4(7) no . . . .
C5 Ir1 C1 C2 119.2(4) no . . . .
C5 Ir1 C1 C5 -0.0(3) no . . . .
C5 Ir1 C1 C6 -121.1(7) no . . . .
C2 Ir1 C3 C2 0.0(2) no . . . .
C2 Ir1 C3 C4 116.1(4) no . . . .
C2 Ir1 C3 C8 -121.8(6) no . . . .
C3 Ir1 C2 C1 -119.3(4) no . . . .
C3 Ir1 C2 C3 0.0(2) no . . . .
C3 Ir1 C2 C7 119.9(7) no . . . .
C2 Ir1 C4 C3 -39.0(2) no . . . .
C2 Ir1 C4 C5 80.8(3) no . . . .
C2 Ir1 C4 C9 -157.3(5) no . . . .
C4 Ir1 C2 C1 -80.5(3) no . . . .
C4 Ir1 C2 C3 38.8(2) no . . . .
C4 Ir1 C2 C7 158.7(6) no . . . .
C2 Ir1 C5 C1 36.3(3) no . . . .
C2 Ir1 C5 C4 -80.5(3) no . . . .
C2 Ir1 C5 C10 157.7(6) no . . . .
C5 Ir1 C2 C1 -37.6(3) no . . . .
C5 Ir1 C2 C3 81.7(3) no . . . .
C5 Ir1 C2 C7 -158.4(6) no . . . .
C3 Ir1 C4 C3 -0.0(3) no . . . .
C3 Ir1 C4 C5 119.8(4) no . . . .
C3 Ir1 C4 C9 -118.3(6) no . . . .
C4 Ir1 C3 C2 -116.1(4) no . . . .
C4 Ir1 C3 C4 -0.0(3) no . . . .
C4 Ir1 C3 C8 122.2(6) no . . . .
C3 Ir1 C5 C1 79.8(3) no . . . .
C3 Ir1 C5 C4 -37.0(2) no . . . .
C3 Ir1 C5 C10 -158.8(6) no . . . .
C5 Ir1 C3 C2 -79.6(3) no . . . .
C5 Ir1 C3 C4 36.5(2) no . . . .
C5 Ir1 C3 C8 158.6(5) no . . . .
C4 Ir1 C5 C1 116.8(4) no . . . .
C4 Ir1 C5 C4 -0.0(3) no . . . .
C4 Ir1 C5 C10 -121.8(7) no . . . .
C5 Ir1 C4 C3 -119.8(4) no . . . .
C5 Ir1 C4 C5 0.0(3) no . . . .
C5 Ir1 C4 C9 121.9(6) no . . . .
O1 S1 N2 Ir1 29.3(4) no . . . .
O1 S1 N2 C14 171.0(3) no . . . .
O1 S1 C27 C28 -111.2(5) no . . . .
O1 S1 C27 C32 64.3(5) no . . . .
O2 S1 N2 Ir1 -104.6(3) no . . . .
O2 S1 N2 C14 37.1(4) no . . . .
O2 S1 C27 C28 12.4(5) no . . . .
O2 S1 C27 C32 -172.1(4) no . . . .
N2 S1 C27 C28 132.6(4) no . . . .
N2 S1 C27 C32 -51.9(5) no . . . .
C27 S1 N2 Ir1 140.9(3) no . . . .
C27 S1 N2 C14 -77.3(4) no . . . .
Ir1 N1 C13 C14 -43.0(5) no . . . .
Ir1 N1 C13 C15 -164.8(3) no . . . .
Ir1 N2 C14 C13 -24.1(5) no . . . .
Ir1 N2 C14 C21 -145.0(3) no . . . .
S1 N2 C14 C13 -167.0(3) no . . . .
S1 N2 C14 C21 72.1(5) no . . . .
Ir1 C1 C2 Ir1 0.0 no . . . .
Ir1 C1 C2 C3 -58.1(3) no . . . .
Ir1 C1 C2 C7 129.5(6) no . . . .
Ir1 C1 C5 Ir1 0.0 no . . . .
Ir1 C1 C5 C4 61.6(3) no . . . .
Ir1 C1 C5 C10 -126.0(5) no . . . .
C2 C1 C5 Ir1 -61.5(4) no . . . .
C2 C1 C5 C4 0.1(6) no . . . .
C2 C1 C5 C10 172.5(5) no . . . .
C5 C1 C2 Ir1 59.7(4) no . . . .
C5 C1 C2 C3 1.6(6) no . . . .
C5 C1 C2 C7 -170.8(5) no . . . .
C6 C1 C2 Ir1 -122.4(6) no . . . .
C6 C1 C2 C3 179.6(5) no . . . .
C6 C1 C2 C7 7.1(9) no . . . .
C6 C1 C5 Ir1 120.6(6) no . . . .
C6 C1 C5 C4 -177.8(5) no . . . .
C6 C1 C5 C10 -5.4(9) no . . . .
Ir1 C2 C3 Ir1 0.0 no . . . .
Ir1 C2 C3 C4 -61.7(3) no . . . .
Ir1 C2 C3 C8 121.9(5) no . . . .
C1 C2 C3 Ir1 59.0(4) no . . . .
C1 C2 C3 C4 -2.7(6) no . . . .
C1 C2 C3 C8 -179.1(5) no . . . .
C7 C2 C3 Ir1 -128.6(6) no . . . .
C7 C2 C3 C4 169.7(5) no . . . .
C7 C2 C3 C8 -6.7(9) no . . . .
Ir1 C3 C4 Ir1 -0.0 no . . . .
Ir1 C3 C4 C5 -60.4(3) no . . . .
Ir1 C3 C4 C9 121.2(5) no . . . .
C2 C3 C4 Ir1 63.3(4) no . . . .
C2 C3 C4 C5 2.8(6) no . . . .
C2 C3 C4 C9 -175.5(5) no . . . .
C8 C3 C4 Ir1 -120.4(6) no . . . .
C8 C3 C4 C5 179.1(5) no . . . .
C8 C3 C4 C9 0.8(9) no . . . .
Ir1 C4 C5 Ir1 -0.0 no . . . .
Ir1 C4 C5 C1 -62.3(3) no . . . .
Ir1 C4 C5 C10 125.4(5) no . . . .
C3 C4 C5 Ir1 60.4(4) no . . . .
C3 C4 C5 C1 -1.9(6) no . . . .
C3 C4 C5 C10 -174.2(5) no . . . .
C9 C4 C5 Ir1 -121.3(6) no . . . .
C9 C4 C5 C1 176.5(5) no . . . .
C9 C4 C5 C10 4.1(10) no . . . .
Ir1 C5 C10 C11 -176.3(4) no . . . .
C1 C5 C10 C11 -81.4(7) no . . . .
C4 C5 C10 C11 89.5(7) no . . . .
C5 C10 C11 C12 -178.7(5) no . . . .
C10 C11 C12 O3 175.1(6) no . . . .
N1 C13 C14 N2 42.2(6) no . . . .
N1 C13 C14 C21 164.5(4) no . . . .
N1 C13 C15 C16 -144.3(5) no . . . .
N1 C13 C15 C20 37.5(7) no . . . .
C14 C13 C15 C16 94.3(6) no . . . .
C14 C13 C15 C20 -83.8(6) no . . . .
C15 C13 C14 N2 165.6(4) no . . . .
C15 C13 C14 C21 -72.1(5) no . . . .
N2 C14 C21 C22 -120.1(5) no . . . .
N2 C14 C21 C26 56.5(7) no . . . .
C13 C14 C21 C22 119.9(5) no . . . .
C13 C14 C21 C26 -63.5(6) no . . . .
C13 C15 C16 C17 -178.4(5) no . . . .
C13 C15 C20 C19 179.3(5) no . . . .
C16 C15 C20 C19 1.1(9) no . . . .
C20 C15 C16 C17 -0.3(9) no . . . .
C15 C16 C17 C18 -1.3(10) no . . . .
C16 C17 C18 C19 2.0(11) no . . . .
C17 C18 C19 C20 -1.2(11) no . . . .
C18 C19 C20 C15 -0.4(10) no . . . .
C14 C21 C22 C23 177.9(5) no . . . .
C14 C21 C26 C25 -177.0(5) no . . . .
C22 C21 C26 C25 -0.4(9) no . . . .
C26 C21 C22 C23 1.3(9) no . . . .
C21 C22 C23 C24 -1.2(10) no . . . .
C22 C23 C24 C25 0.2(11) no . . . .
C23 C24 C25 C26 0.7(10) no . . . .
C24 C25 C26 C21 -0.6(10) no . . . .
S1 C27 C28 F1 -4.6(9) no . . . .
S1 C27 C28 C29 173.5(4) no . . . .
S1 C27 C32 F5 7.0(8) no . . . .
S1 C27 C32 C31 -172.0(4) no . . . .
C28 C27 C32 F5 -177.2(5) no . . . .
C28 C27 C32 C31 3.7(9) no . . . .
C32 C27 C28 F1 179.8(5) no . . . .
C32 C27 C28 C29 -2.1(9) no . . . .
F1 C28 C29 F2 1.5(10) no . . . .
F1 C28 C29 C30 177.2(5) no . . . .
C27 C28 C29 F2 -176.8(6) no . . . .
C27 C28 C29 C30 -1.1(10) no . . . .
F2 C29 C30 F3 -1.3(11) no . . . .
F2 C29 C30 C31 178.5(6) no . . . .
C28 C29 C30 F3 -177.0(6) no . . . .
C28 C29 C30 C31 2.8(11) no . . . .
F3 C30 C31 F4 -3.9(10) no . . . .
F3 C30 C31 C32 178.6(5) no . . . .
C29 C30 C31 F4 176.3(6) no . . . .
C29 C30 C31 C32 -1.2(10) no . . . .
F4 C31 C32 F5 1.3(9) no . . . .
F4 C31 C32 C27 -179.6(5) no . . . .
C30 C31 C32 F5 178.7(6) no . . . .
C30 C31 C32 C27 -2.2(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ir1 O1 3.270(4) no . .
Cl1 S1 3.495(2) no . .
Cl1 O1 3.600(5) no . .
Cl1 O2 3.486(5) no . .
S1 F1 3.130(5) no . .
S1 F5 3.018(4) no . .
S1 C21 3.181(6) no . .
F1 F2 2.647(6) no . .
F1 O2 2.613(6) no . .
F1 C30 3.562(8) no . .
F1 C32 3.591(8) no . .
F2 F3 2.704(7) no . .
F2 C31 3.597(8) no . .
F3 F4 2.726(7) no . .
F4 F5 2.657(6) no . .
F5 O1 3.141(6) no . .
F5 N2 2.942(6) no . .
F5 C7 3.024(8) no . .
F5 C8 3.439(8) no . .
F5 C26 3.125(7) no . .
F5 C28 3.589(8) no . .
F5 C30 3.582(8) no . .
O1 C2 3.303(8) no . .
O1 C7 3.029(8) no . .
O1 C28 3.583(8) no . .
O1 C32 3.155(8) no . .
O2 C14 2.880(8) no . .
O2 C21 3.501(8) no . .
O2 C28 2.956(8) no . .
N1 C9 3.393(9) no . .
N1 C20 2.934(9) no . .
N2 C22 3.570(8) no . .
N2 C26 3.036(8) no . .
N2 C32 3.226(8) no . .
C1 C11 3.374(10) no . .
C4 C11 3.430(9) no . .
C6 C7 3.139(10) no . .
C6 C10 3.239(10) no . .
C7 C8 3.214(10) no . .
C8 C9 3.185(10) no . .
C9 C10 3.226(9) no . .
C13 C22 3.577(9) no . .
C13 C26 3.078(9) no . .
C14 C16 3.353(9) no . .
C14 C20 3.283(9) no . .
C14 C27 3.365(8) no . .
C15 C18 2.778(8) no . .
C15 C21 3.078(8) no . .
C16 C19 2.749(10) no . .
C16 C21 3.311(9) no . .
C17 C20 2.763(10) no . .
C21 C24 2.777(9) no . .
C21 C27 3.083(8) no . .
C21 C32 3.468(9) no . .
C22 C25 2.763(10) no . .
C22 C27 3.439(9) no . .
C22 C28 3.480(9) no . .
C23 C26 2.748(10) no . .
C25 C32 3.493(10) no . .
C26 C27 3.323(9) no . .
C26 C32 3.131(9) no . .
C27 C30 2.803(9) no . .
C28 C31 2.757(9) no . .
C29 C32 2.727(10) no . .
Cl1 O3 3.292(6) no . 4_755
Cl1 C9 3.582(7) no . 1_655
Cl1 C33 3.541(9) no . 4_655
Cl2 F2 3.429(5) no . 3_365
F1 C25 3.541(8) no . 1_655
F1 C26 3.347(8) no . 1_655
F2 Cl2 3.429(5) no . 3_665
F2 C25 3.462(8) no . 1_655
F2 C33 3.572(10) no . 3_665
F3 C1 3.583(7) no . 3_565
F3 C11 3.458(8) no . 3_565
F3 C17 3.322(8) no . 3_575
F3 C18 3.270(7) no . 3_575
F4 C3 3.287(8) no . 3_565
F4 C4 3.417(8) no . 3_565
F4 C8 3.490(8) no . 3_565
F5 C8 3.441(8) no . 3_565
O1 C8 3.310(8) no . 1_655
O2 O3 3.148(7) no . 4_755
O2 C12 3.505(8) no . 4_755
O3 Cl1 3.292(6) no . 4_745
O3 O2 3.148(7) no . 4_745
O3 N1 3.001(8) no . 4_645
O3 C9 3.209(9) no . 4_645
O3 C13 3.434(8) no . 4_645
O3 C15 3.458(8) no . 4_645
N1 O3 3.001(8) no . 4_655
C1 F3 3.583(7) no . 3_465
C2 C31 3.558(9) no . 3_465
C3 F4 3.287(8) no . 3_465
C3 C31 3.479(9) no . 3_465
C4 F4 3.417(8) no . 3_465
C7 C8 3.430(10) no . 3_565
C8 F4 3.490(8) no . 3_465
C8 F5 3.441(8) no . 3_465
C8 O1 3.310(8) no . 1_455
C8 C7 3.430(10) no . 3_465
C9 Cl1 3.582(7) no . 1_455
C9 O3 3.209(9) no . 4_655
C11 F3 3.458(8) no . 3_465
C12 O2 3.505(8) no . 4_745
C12 C15 3.580(10) no . 4_645
C13 O3 3.434(8) no . 4_655
C15 O3 3.458(8) no . 4_655
C15 C12 3.580(10) no . 4_655
C17 F3 3.322(8) no . 3_475
C18 F3 3.270(7) no . 3_475
C25 F1 3.541(8) no . 1_455
C25 F2 3.462(8) no . 1_455
C26 F1 3.347(8) no . 1_455
C31 C2 3.558(9) no . 3_565
C31 C3 3.479(9) no . 3_565
C33 Cl1 3.541(9) no . 4_645
C33 F2 3.572(10) no . 3_365
Ir1 H3 3.4272 no . .
Ir1 H4 3.4933 no . .
Ir1 H8 3.4690 no . .
Ir1 H9 3.4562 no . .
Ir1 H10 3.3776 no . .
Ir1 H13 3.3994 no . .
Ir1 H14 3.4757 no . .
Ir1 H15 3.4468 no . .
Ir1 H16 3.5036 no . .
Ir1 H21 3.2638 no . .
Ir1 H22 3.5294 no . .
Cl1 H1 3.59(8) no . .
Cl1 H2 2.55(7) no . .
Cl1 H4 3.2884 no . .
Cl1 H15 3.3196 no . .
Cl1 H22 3.4484 no . .
S1 H8 3.3161 no . .
S1 H22 2.6797 no . .
F1 H28 3.4811 no . .
F5 H7 2.4093 no . .
F5 H8 2.8981 no . .
F5 H10 2.5331 no . .
F5 H32 2.7773 no . .
O1 H3 2.9398 no . .
O1 H7 3.4075 no . .
O1 H8 2.2202 no . .
O2 H22 2.4702 no . .
O2 H28 3.3725 no . .
O3 H17 2.5529 no . .
O3 H18 2.6217 no . .
N1 H13 3.1422 no . .
N1 H14 3.2863 no . .
N1 H22 2.7672 no . .
N1 H27 2.6484 no . .
N2 H1 3.49(7) no . .
N2 H2 3.06(7) no . .
N2 H8 3.5710 no . .
N2 H10 3.4027 no . .
N2 H21 2.7499 no . .
N2 H32 2.8712 no . .
C1 H6 2.8308 no . .
C1 H7 3.3370 no . .
C1 H8 2.8405 no . .
C1 H15 2.7491 no . .
C1 H16 3.3661 no . .
C1 H18 3.1567 no . .
C2 H3 2.7229 no . .
C2 H4 3.3256 no . .
C2 H5 2.9804 no . .
C2 H9 3.3706 no . .
C2 H10 2.7739 no . .
C2 H11 3.0042 no . .
C3 H6 3.1722 no . .
C3 H7 2.6757 no . .
C3 H8 3.2747 no . .
C3 H12 3.0754 no . .
C3 H13 3.3119 no . .
C3 H14 2.6848 no . .
C4 H1 3.07(7) no . .
C4 H9 2.7210 no . .
C4 H10 3.3200 no . .
C4 H11 3.0840 no . .
C4 H15 3.3144 no . .
C4 H16 2.7265 no . .
C4 H17 3.2279 no . .
C5 H3 3.3429 no . .
C5 H4 2.7391 no . .
C5 H5 3.1122 no . .
C5 H12 3.0130 no . .
C5 H13 2.7741 no . .
C5 H14 3.3510 no . .
C5 H17 2.6941 no . .
C5 H18 2.7143 no . .
C6 H6 3.1407 no . .
C6 H8 3.0666 no . .
C6 H15 2.9421 no . .
C6 H18 3.2536 no . .
C7 H3 2.9033 no . .
C7 H5 3.3332 no . .
C7 H10 3.0032 no . .
C7 H11 3.3886 no . .
C8 H7 2.7837 no . .
C8 H12 3.5733 no . .
C8 H14 2.8127 no . .
C8 H32 3.4761 no . .
C9 H1 2.89(7) no . .
C9 H9 2.8313 no . .
C9 H11 3.5562 no . .
C9 H16 2.8949 no . .
C9 H17 3.4354 no . .
C10 H4 2.9039 no . .
C10 H5 3.5897 no . .
C10 H12 3.4359 no . .
C10 H13 2.9961 no . .
C10 H19 2.6887 no . .
C10 H20 2.7545 no . .
C11 H4 3.5234 no . .
C11 H35 2.89(8) no . .
C12 H15 2.7324 no . .
C12 H16 2.7081 no . .
C13 H23 2.6358 no . .
C13 H27 2.6800 no . .
C13 H32 2.9169 no . .
C14 H1 3.23(7) no . .
C14 H2 2.77(7) no . .
C14 H23 3.3993 no . .
C14 H27 3.2950 no . .
C14 H28 2.6733 no . .
C14 H32 2.6483 no . .
C15 H1 2.71(7) no . .
C15 H2 2.65(7) no . .
C15 H22 2.5999 no . .
C15 H24 3.2388 no . .
C15 H26 3.2420 no . .
C16 H21 2.5792 no . .
C16 H22 3.5678 no . .
C16 H25 3.2257 no . .
C16 H27 3.2094 no . .
C17 H26 3.2254 no . .
C18 H23 3.2223 no . .
C18 H27 3.2460 no . .
C19 H24 3.2298 no . .
C20 H1 3.10(7) no . .
C20 H2 2.63(7) no . .
C20 H21 3.2947 no . .
C20 H22 2.9671 no . .
C20 H23 3.2088 no . .
C20 H25 3.2476 no . .
C21 H21 2.5807 no . .
C21 H23 3.0679 no . .
C21 H29 3.2405 no . .
C21 H31 3.2328 no . .
C22 H22 2.5604 no . .
C22 H30 3.2291 no . .
C22 H32 3.2240 no . .
C23 H31 3.2114 no . .
C24 H28 3.2266 no . .
C24 H32 3.2435 no . .
C25 H29 3.2122 no . .
C26 H21 2.6848 no . .
C26 H22 3.3052 no . .
C26 H23 3.1931 no . .
C26 H28 3.2272 no . .
C26 H30 3.2417 no . .
C27 H32 3.5862 no . .
C32 H7 3.5545 no . .
C32 H32 3.1817 no . .
H1 H13 2.5086 no . .
H1 H14 2.7745 no . .
H1 H21 2.2825 no . .
H1 H22 3.5644 no . .
H1 H27 2.8777 no . .
H2 H13 3.5002 no . .
H2 H21 2.7632 no . .
H2 H22 2.7697 no . .
H2 H27 2.0998 no . .
H3 H6 2.9947 no . .
H3 H8 2.5505 no . .
H4 H15 2.3533 no . .
H4 H18 3.0980 no . .
H5 H6 3.0485 no . .
H5 H8 3.3867 no . .
H5 H15 3.3861 no . .
H5 H18 3.0068 no . .
H7 H10 2.3923 no . .
H7 H11 2.8912 no . .
H8 H10 3.5537 no . .
H9 H12 3.2835 no . .
H9 H14 2.2110 no . .
H9 H21 3.1254 no . .
H9 H32 3.3153 no . .
H10 H21 3.5213 no . .
H10 H32 2.8074 no . .
H11 H14 3.2392 no . .
H12 H16 3.1569 no . .
H12 H17 3.0462 no . .
H13 H16 2.4066 no . .
H13 H17 3.4914 no . .
H14 H21 3.5146 no . .
H15 H17 2.8507 no . .
H15 H18 2.3628 no . .
H15 H19 2.9926 no . .
H15 H20 2.6238 no . .
H16 H17 2.3818 no . .
H16 H18 2.8536 no . .
H16 H19 2.5261 no . .
H16 H20 3.0514 no . .
H17 H19 2.3431 no . .
H17 H20 2.8068 no . .
H17 H35 3.1655 no . .
H18 H19 2.8072 no . .
H18 H20 2.2956 no . .
H18 H35 2.9152 no . .
H19 H35 2.4211 no . .
H20 H35 1.9954 no . .
H21 H22 2.8426 no . .
H21 H23 2.3722 no . .
H21 H27 3.5595 no . .
H21 H32 2.3176 no . .
H22 H27 2.8572 no . .
H22 H28 2.3482 no . .
H22 H32 3.5741 no . .
H23 H24 2.3184 no . .
H23 H32 3.3431 no . .
H24 H25 2.2973 no . .
H25 H26 2.3294 no . .
H26 H27 2.3223 no . .
H28 H29 2.3232 no . .
H29 H30 2.2728 no . .
H30 H31 2.3385 no . .
H31 H32 2.3103 no . .
Cl1 H12 3.3892 no . 1_655
Cl1 H13 3.5208 no . 1_655
Cl1 H14 3.2525 no . 1_655
Cl1 H20 3.3052 no . 4_755
Cl1 H26 2.8295 no . 4_745
Cl1 H34 2.6422 no . 4_655
Cl1 H35 2.66(8) no . 4_755
Cl2 H15 3.3200 no . 4_645
Cl2 H16 3.3363 no . 4_645
Cl2 H19 3.4377 no . 4_645
Cl2 H20 3.5036 no . 4_645
Cl2 H24 3.2543 no . 1_545
Cl2 H28 2.9311 no . 1_445
Cl2 H30 3.0799 no . 3_465
Cl2 H31 3.3277 no . 3_465
Cl3 H1 3.30(7) no . 4_645
Cl3 H2 3.02(7) no . 4_645
Cl3 H5 3.2232 no . 1_455
Cl3 H16 3.4104 no . 4_645
Cl3 H17 3.4606 no . .
Cl3 H25 3.3667 no . 1_545
Cl3 H27 3.5082 no . 4_645
S1 H9 3.2012 no . 1_655
S1 H14 3.3758 no . 1_655
F1 H6 3.5613 no . 3_565
F1 H21 3.4094 no . 1_655
F1 H23 3.3150 no . 1_655
F1 H29 3.0881 no . 3_575
F1 H30 3.5808 no . 3_575
F1 H31 3.2501 no . 1_655
F1 H32 2.8875 no . 1_655
F2 H6 3.4054 no . 3_565
F2 H24 3.5230 no . 3_575
F2 H29 3.3707 no . 3_575
F2 H31 2.6470 no . 1_655
F2 H33 2.8548 no . 3_665
F3 H5 3.2824 no . 3_565
F3 H17 3.2081 no . 3_565
F3 H18 2.8572 no . 3_565
F3 H24 2.8695 no . 3_575
F3 H25 2.7706 no . 3_575
F3 H33 3.1770 no . 3_665
F4 H3 2.9426 no . 3_465
F4 H5 3.5951 no . 3_465
F4 H11 2.8724 no . 3_565
F4 H12 3.2083 no . 3_565
F5 H11 2.4924 no . 3_565
O1 H7 3.3244 no . 3_565
O1 H9 2.6399 no . 1_655
O1 H11 3.1176 no . 1_655
O1 H12 3.5443 no . 1_655
O1 H14 2.9084 no . 1_655
O2 H9 3.0133 no . 1_655
O2 H14 2.9577 no . 1_655
O2 H20 3.1008 no . 4_755
O2 H21 3.3870 no . 1_655
O2 H35 2.66(8) no . 4_755
O3 H1 2.19(8) no . 4_645
O3 H2 3.33(8) no . 4_645
O3 H13 2.7235 no . 4_645
O3 H14 2.8136 no . 4_645
O3 H21 3.3116 no . 4_645
O3 H25 3.5574 no . 1_545
N1 H35 3.34(9) no . 4_655
C6 H12 3.2559 no . 1_655
C6 H26 3.5041 no . 4_745
C6 H33 3.3555 no . 1_655
C7 H10 3.1787 no . 3_565
C7 H11 2.9449 no . 3_565
C8 H6 3.4633 no . 3_465
C8 H7 3.0580 no . 3_465
C8 H8 3.2127 no . 3_465
C9 H3 3.5076 no . 1_455
C9 H26 3.2944 no . 4_645
C9 H35 2.84(8) no . 4_655
C10 H34 3.4282 no . 4_655
C12 H1 3.35(7) no . 4_645
C15 H19 2.8433 no . 4_655
C16 H19 2.7315 no . 4_655
C16 H30 3.1858 no . 3_475
C17 H19 3.0225 no . 4_655
C17 H30 3.1114 no . 3_475
C18 H13 3.3004 no . 4_655
C18 H16 3.3976 no . 4_655
C18 H19 3.3485 no . 4_655
C18 H34 3.3642 no . 1_665
C19 H4 3.3192 no . 4_755
C19 H12 3.3340 no . 4_655
C19 H13 3.3130 no . 4_655
C19 H15 3.4126 no . 4_755
C19 H19 3.4461 no . 4_655
C19 H34 3.0800 no . 1_665
C20 H4 3.5257 no . 4_755
C20 H15 3.5392 no . 4_755
C20 H19 3.2123 no . 4_655
C22 H30 3.5464 no . 3_575
C23 H23 3.3986 no . 3_575
C23 H29 3.5804 no . 3_475
C24 H23 3.2878 no . 3_575
C24 H24 3.0738 no . 3_575
C24 H28 3.3872 no . 3_475
C24 H29 2.9401 no . 3_475
C25 H29 2.7807 no . 3_475
C26 H29 3.3317 no . 3_475
C27 H6 3.2226 no . 3_565
C27 H7 3.5050 no . 3_565
C28 H6 2.9385 no . 3_565
C29 H6 2.8453 no . 3_565
C29 H24 3.5036 no . 3_575
C30 H6 3.0144 no . 3_565
C30 H24 3.1893 no . 3_575
C31 H6 3.3066 no . 3_565
C31 H11 3.0232 no . 3_565
C32 H6 3.3933 no . 3_565
C32 H7 3.5007 no . 3_565
C32 H11 2.8915 no . 3_565
C33 H5 3.1759 no . 1_455
C33 H15 3.4350 no . 4_645
C33 H16 3.4156 no . 4_645
C33 H26 3.5654 no . 1_445
H1 Cl3 3.30(7) no . 4_655
H1 O3 2.19(8) no . 4_655
H1 C12 3.35(7) no . 4_655
H1 H19 3.3344 no . 4_655
H1 H35 2.54(11) no . 4_655
H2 Cl3 3.02(7) no . 4_655
H2 O3 3.33(8) no . 4_655
H2 H34 3.3532 no . 4_655
H3 F4 2.9426 no . 3_565
H3 C9 3.5076 no . 1_655
H3 H12 2.6990 no . 1_655
H3 H14 3.5095 no . 1_655
H4 C19 3.3192 no . 4_745
H4 C20 3.5257 no . 4_745
H4 H12 2.9325 no . 1_655
H4 H26 2.6035 no . 4_745
H4 H27 3.0221 no . 4_745
H4 H33 3.5910 no . 1_655
H5 Cl3 3.2232 no . 1_655
H5 F3 3.2824 no . 3_465
H5 F4 3.5951 no . 3_565
H5 C33 3.1759 no . 1_655
H5 H33 2.4307 no . 1_655
H6 F1 3.5613 no . 3_465
H6 F2 3.4054 no . 3_465
H6 C8 3.4633 no . 3_565
H6 C27 3.2226 no . 3_465
H6 C28 2.9385 no . 3_465
H6 C29 2.8453 no . 3_465
H6 C30 3.0144 no . 3_465
H6 C31 3.3066 no . 3_465
H6 C32 3.3933 no . 3_465
H6 H9 3.5122 no . 3_565
H6 H10 3.1037 no . 3_565
H6 H11 3.2168 no . 3_565
H7 O1 3.3244 no . 3_465
H7 C8 3.0580 no . 3_565
H7 C27 3.5050 no . 3_465
H7 C32 3.5007 no . 3_465
H7 H8 3.5317 no . 3_465
H7 H9 3.2182 no . 3_565
H7 H10 3.0855 no . 3_565
H7 H11 2.4189 no . 3_565
H8 C8 3.2127 no . 3_565
H8 H7 3.5317 no . 3_565
H8 H10 2.8152 no . 3_565
H8 H11 2.7656 no . 3_565
H9 S1 3.2012 no . 1_455
H9 O1 2.6399 no . 1_455
H9 O2 3.0133 no . 1_455
H9 H6 3.5122 no . 3_465
H9 H7 3.2182 no . 3_465
H10 C7 3.1787 no . 3_465
H10 H6 3.1037 no . 3_465
H10 H7 3.0855 no . 3_465
H10 H8 2.8152 no . 3_465
H11 F4 2.8724 no . 3_465
H11 F5 2.4924 no . 3_465
H11 O1 3.1176 no . 1_455
H11 C7 2.9449 no . 3_465
H11 C31 3.0232 no . 3_465
H11 C32 2.8915 no . 3_465
H11 H6 3.2168 no . 3_465
H11 H7 2.4189 no . 3_465
H11 H8 2.7656 no . 3_465
H12 Cl1 3.3892 no . 1_455
H12 F4 3.2083 no . 3_465
H12 O1 3.5443 no . 1_455
H12 C6 3.2559 no . 1_455
H12 C19 3.3340 no . 4_645
H12 H3 2.6990 no . 1_455
H12 H4 2.9325 no . 1_455
H12 H26 2.7745 no . 4_645
H12 H35 3.3963 no . 4_655
H13 Cl1 3.5208 no . 1_455
H13 O3 2.7235 no . 4_655
H13 C18 3.3004 no . 4_645
H13 C19 3.3130 no . 4_645
H13 H25 2.9292 no . 4_645
H13 H26 2.9681 no . 4_645
H13 H35 2.5051 no . 4_655
H14 Cl1 3.2525 no . 1_455
H14 S1 3.3758 no . 1_455
H14 O1 2.9084 no . 1_455
H14 O2 2.9577 no . 1_455
H14 O3 2.8136 no . 4_655
H14 H3 3.5095 no . 1_455
H14 H35 2.3437 no . 4_655
H15 Cl2 3.3200 no . 4_655
H15 C19 3.4126 no . 4_745
H15 C20 3.5392 no . 4_745
H15 C33 3.4350 no . 4_655
H15 H26 2.8719 no . 4_745
H15 H27 3.1315 no . 4_745
H15 H34 2.8531 no . 4_655
H16 Cl2 3.3363 no . 4_655
H16 Cl3 3.4104 no . 4_655
H16 C18 3.3976 no . 4_645
H16 C33 3.4156 no . 4_655
H16 H25 3.4057 no . 4_645
H16 H34 3.1528 no . 4_655
H17 Cl3 3.4606 no . .
H17 F3 3.2081 no . 3_465
H18 F3 2.8572 no . 3_465
H18 H25 3.3990 no . 1_545
H18 H33 3.4192 no . 1_655
H19 Cl2 3.4377 no . 4_655
H19 C15 2.8433 no . 4_645
H19 C16 2.7315 no . 4_645
H19 C17 3.0225 no . 4_645
H19 C18 3.3485 no . 4_645
H19 C19 3.4461 no . 4_645
H19 C20 3.2123 no . 4_645
H19 H1 3.3344 no . 4_645
H19 H21 3.5410 no . 4_645
H19 H23 3.0773 no . 4_645
H19 H24 3.4937 no . 4_645
H20 Cl1 3.3052 no . 4_745
H20 Cl2 3.5036 no . 4_655
H20 O2 3.1008 no . 4_745
H20 H22 2.7802 no . 4_745
H20 H27 3.1003 no . 4_745
H21 F1 3.4094 no . 1_455
H21 O2 3.3870 no . 1_455
H21 O3 3.3116 no . 4_655
H21 H19 3.5410 no . 4_655
H21 H35 3.4660 no . 4_655
H22 H20 2.7802 no . 4_755
H23 F1 3.3150 no . 1_455
H23 C23 3.3986 no . 3_475
H23 C24 3.2878 no . 3_475
H23 H19 3.0773 no . 4_655
H23 H29 2.8623 no . 3_475
H23 H30 2.6317 no . 3_475
H24 Cl2 3.2543 no . 1_565
H24 F2 3.5230 no . 3_475
H24 F3 2.8695 no . 3_475
H24 C24 3.0738 no . 3_475
H24 C29 3.5036 no . 3_475
H24 C30 3.1893 no . 3_475
H24 H19 3.4937 no . 4_655
H24 H30 2.4816 no . 3_475
H25 Cl3 3.3667 no . 1_565
H25 F3 2.7706 no . 3_475
H25 O3 3.5574 no . 1_565
H25 H13 2.9292 no . 4_655
H25 H16 3.4057 no . 4_655
H25 H18 3.3990 no . 1_565
H25 H33 3.4693 no . 1_665
H25 H34 3.2832 no . 1_665
H25 H35 3.5795 no . 1_565
H26 Cl1 2.8295 no . 4_755
H26 C6 3.5041 no . 4_755
H26 C9 3.2944 no . 4_655
H26 C33 3.5654 no . 1_665
H26 H4 2.6035 no . 4_755
H26 H12 2.7745 no . 4_655
H26 H13 2.9681 no . 4_655
H26 H15 2.8719 no . 4_755
H26 H34 2.7518 no . 1_665
H27 Cl3 3.5082 no . 4_655
H27 H4 3.0221 no . 4_755
H27 H15 3.1315 no . 4_755
H27 H20 3.1003 no . 4_755
H28 Cl2 2.9311 no . 1_665
H28 C24 3.3872 no . 3_575
H28 H30 2.8947 no . 3_575
H29 F1 3.0881 no . 3_475
H29 F2 3.3707 no . 3_475
H29 C23 3.5804 no . 3_575
H29 C24 2.9401 no . 3_575
H29 C25 2.7807 no . 3_575
H29 C26 3.3317 no . 3_575
H29 H23 2.8623 no . 3_575
H29 H30 3.1351 no . 3_575
H29 H31 2.8850 no . 3_575
H30 Cl2 3.0799 no . 3_565
H30 F1 3.5808 no . 3_475
H30 C16 3.1858 no . 3_575
H30 C17 3.1114 no . 3_575
H30 C22 3.5464 no . 3_475
H30 H23 2.6317 no . 3_575
H30 H24 2.4816 no . 3_575
H30 H28 2.8947 no . 3_475
H30 H29 3.1351 no . 3_475
H31 Cl2 3.3277 no . 3_565
H31 F1 3.2501 no . 1_455
H31 F2 2.6470 no . 1_455
H31 H29 2.8850 no . 3_475
H32 F1 2.8875 no . 1_455
H33 F2 2.8548 no . 3_365
H33 F3 3.1770 no . 3_365
H33 C6 3.3555 no . 1_455
H33 H4 3.5910 no . 1_455
H33 H5 2.4307 no . 1_455
H33 H18 3.4192 no . 1_455
H33 H25 3.4693 no . 1_445
H34 Cl1 2.6422 no . 4_645
H34 C10 3.4282 no . 4_645
H34 C18 3.3642 no . 1_445
H34 C19 3.0800 no . 1_445
H34 H2 3.3532 no . 4_645
H34 H15 2.8531 no . 4_645
H34 H16 3.1528 no . 4_645
H34 H25 3.2832 no . 1_445
H34 H26 2.7518 no . 1_445
H35 Cl1 2.66(8) no . 4_745
H35 O2 2.66(8) no . 4_745
H35 N1 3.34(9) no . 4_645
H35 C9 2.84(8) no . 4_645
H35 H1 2.54(11) no . 4_645
H35 H12 3.3963 no . 4_645
H35 H13 2.5051 no . 4_645
H35 H14 2.3437 no . 4_645
H35 H21 3.4660 no . 4_645
H35 H25 3.5795 no . 1_545

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O3 . . 4_655 3.001(8) 0.87(8) 2.19(8) 154(6) no
####################################################################### 
# 
# 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_C5Me5RhClFsdpen
_database_code_depnum_ccdc_archive 'CCDC 2070609'
loop_
_audit_author_name
_audit_author_address
'Yoshihito Kayaki'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-03-16 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C30 H29 Cl F5 N2 O2 Rh S'
_chemical_formula_moiety         'C30 H29 Cl F5 N2 O2 Rh S'
_chemical_formula_weight         714.98
_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 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.9971(11)
_cell_length_b                   11.5082(19)
_cell_length_c                   32.026(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2947.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448.00
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_T_max  0.992

#==============================================================================
# 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            24450
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_av_R_equivalents  0.1517
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         3.100
_diffrn_reflns_theta_full        25.242
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6736
_reflns_number_gt                5743
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# 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          0.0539
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1089
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6736
_refine_ls_number_parameters     379
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0372P)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         1.50
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2041 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(3)

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)
;
F F 0.0171 0.0103
;
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)
;
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 0.57913(5) 0.85450(4) 0.57920(2) 0.01157(13) Uani 1 1 d . . . . .
Cl1 Cl 0.7947(2) 0.80042(13) 0.53012(5) 0.0201(3) Uani 1 1 d . . . . .
S1 S 0.87424(18) 0.75874(13) 0.63709(5) 0.0156(3) Uani 1 1 d . . . . .
F1 F 0.6586(5) 0.8319(4) 0.70985(13) 0.0346(11) Uani 1 1 d . . . . .
F2 F 0.6867(6) 0.7778(5) 0.79078(13) 0.0502(13) Uani 1 1 d . . . . .
F3 F 0.9314(6) 0.6335(4) 0.81734(12) 0.0375(10) Uani 1 1 d . . . . .
F4 F 1.1482(7) 0.5414(5) 0.76123(16) 0.0604(16) Uani 1 1 d . . . . .
F5 F 1.1333(6) 0.5975(5) 0.68211(14) 0.0540(16) Uani 1 1 d . . . . .
O1 O 0.9038(5) 0.8819(4) 0.63775(14) 0.0206(9) Uani 1 1 d . . . . .
O2 O 0.9939(5) 0.6868(4) 0.61611(14) 0.0218(10) Uani 1 1 d . . . . .
N1 N 0.4648(6) 0.6947(4) 0.56173(16) 0.0168(11) Uani 1 1 d . . . . .
H1 H 0.3566 0.7078 0.5543 0.020 Uiso 1 1 calc R U . . .
H2 H 0.5191 0.6645 0.5392 0.020 Uiso 1 1 calc R U . . .
N2 N 0.6862(6) 0.7357(4) 0.62428(15) 0.0133(10) Uani 1 1 d . . . . .
C1 C 0.6170(7) 1.0410(4) 0.5726(2) 0.0166(12) Uani 1 1 d . . . . .
C2 C 0.5625(8) 1.0205(5) 0.61442(19) 0.0156(12) Uani 1 1 d . . . . .
C3 C 0.4064(8) 0.9592(5) 0.61301(19) 0.0177(12) Uani 1 1 d . . . . .
C4 C 0.3558(7) 0.9526(5) 0.56991(18) 0.0146(12) Uani 1 1 d . . . . .
C5 C 0.4877(8) 0.9986(5) 0.54453(19) 0.0153(12) Uani 1 1 d . . . . .
C6 C 0.7768(9) 1.0989(6) 0.5607(2) 0.0278(16) Uani 1 1 d . . . . .
H3 H 0.7854 1.1026 0.5302 0.033 Uiso 1 1 calc R U . . .
H4 H 0.7789 1.1778 0.5722 0.033 Uiso 1 1 calc R U . . .
H5 H 0.8711 1.0544 0.5719 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6460(9) 1.0647(6) 0.6529(2) 0.0236(14) Uani 1 1 d . . . . .
H6 H 0.5839 1.0385 0.6775 0.028 Uiso 1 1 calc R U . . .
H7 H 0.7607 1.0348 0.6542 0.028 Uiso 1 1 calc R U . . .
H8 H 0.6484 1.1498 0.6523 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3078(9) 0.9185(6) 0.6504(2) 0.0282(16) Uani 1 1 d . . . . .
H9 H 0.2061 0.8790 0.6409 0.034 Uiso 1 1 calc R U . . .
H10 H 0.3759 0.8645 0.6668 0.034 Uiso 1 1 calc R U . . .
H11 H 0.2773 0.9855 0.6676 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1936(8) 0.9050(6) 0.5543(2) 0.0208(13) Uani 1 1 d . . . . .
H12 H 0.1257 0.8793 0.5781 0.025 Uiso 1 1 calc R U . . .
H13 H 0.1335 0.9656 0.5389 0.025 Uiso 1 1 calc R U . . .
H14 H 0.2152 0.8390 0.5358 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4863(9) 1.0058(5) 0.49803(19) 0.0212(14) Uani 1 1 d . . . . .
H15 H 0.5912 1.0407 0.4883 0.025 Uiso 1 1 calc R U . . .
H16 H 0.4749 0.9276 0.4863 0.025 Uiso 1 1 calc R U . . .
H17 H 0.3920 1.0540 0.4890 0.025 Uiso 1 1 calc R U . . .
C11 C 0.4701(8) 0.6106(5) 0.59650(18) 0.0146(12) Uani 1 1 d . . . . .
H18 H 0.3931 0.6388 0.6189 0.018 Uiso 1 1 calc R U . . .
C12 C 0.6490(8) 0.6132(5) 0.61359(19) 0.0148(12) Uani 1 1 d . . . . .
H19 H 0.7272 0.5877 0.5910 0.018 Uiso 1 1 calc R U . . .
C13 C 0.4126(8) 0.4901(4) 0.58305(18) 0.0159(11) Uani 1 1 d . . . . .
C14 C 0.2737(8) 0.4403(6) 0.6011(2) 0.0258(15) Uani 1 1 d . . . . .
H20 H 0.2129 0.4818 0.6218 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2218(9) 0.3302(6) 0.5892(2) 0.0315(17) Uani 1 1 d . . . . .
H21 H 0.1258 0.2969 0.6020 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3069(9) 0.2686(6) 0.5594(2) 0.0285(16) Uani 1 1 d . . . . .
H22 H 0.2710 0.1928 0.5519 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4450(9) 0.3174(5) 0.5405(2) 0.0255(15) Uani 1 1 d . . . . .
H23 H 0.5039 0.2756 0.5196 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4987(9) 0.4291(5) 0.5522(2) 0.0230(14) Uani 1 1 d . . . . .
H24 H 0.5935 0.4629 0.5391 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6666(9) 0.5302(5) 0.6506(2) 0.0212(14) Uani 1 1 d . . . . .
C20 C 0.7837(11) 0.4418(6) 0.6491(3) 0.038(2) Uani 1 1 d . . . . .
H25 H 0.8498 0.4304 0.6248 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8036(15) 0.3692(7) 0.6841(3) 0.064(3) Uani 1 1 d . . . . .
H26 H 0.8825 0.3076 0.6831 0.077 Uiso 1 1 calc R U . . .
C22 C 0.7128(16) 0.3855(7) 0.7187(3) 0.064(3) Uani 1 1 d . . . . .
H27 H 0.7300 0.3373 0.7424 0.076 Uiso 1 1 calc R U . . .
C23 C 0.5952(13) 0.4719(7) 0.7200(2) 0.044(2) Uani 1 1 d . . . . .
H28 H 0.5291 0.4815 0.7444 0.053 Uiso 1 1 calc R U . . .
C24 C 0.5710(10) 0.5458(6) 0.6861(2) 0.0293(16) Uani 1 1 d . . . . .
H29 H 0.4899 0.6060 0.6874 0.035 Uiso 1 1 calc R U . . .
C25 C 0.8936(8) 0.7169(5) 0.69164(19) 0.0176(12) Uani 1 1 d . . . . .
C26 C 0.7824(8) 0.7610(6) 0.7213(2) 0.0233(14) Uani 1 1 d . . . . .
C27 C 0.7927(9) 0.7342(6) 0.7633(2) 0.0259(14) Uani 1 1 d . . . . .
C28 C 0.9190(10) 0.6594(6) 0.7769(2) 0.0284(15) Uani 1 1 d . . . . .
C29 C 1.0285(10) 0.6144(7) 0.7484(2) 0.0328(19) Uani 1 1 d . . . . .
C30 C 1.0167(8) 0.6433(7) 0.7065(2) 0.0266(14) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (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 N1 2.129(5) . ?
Rh1 C5 2.125(6) . ?
Rh1 C3 2.129(6) . ?
Rh1 C4 2.134(6) . ?
Rh1 N2 2.164(5) . ?
Rh1 C1 2.178(5) . ?
Rh1 C2 2.223(5) . ?
Rh1 Cl1 2.4148(16) . ?
S1 O2 1.432(5) . ?
S1 O1 1.437(4) . ?
S1 N2 1.581(5) . ?
S1 C25 1.819(6) . ?
F1 C26 1.334(8) . ?
F2 C27 1.321(8) . ?
F3 C28 1.332(7) . ?
F4 C29 1.339(8) . ?
F5 C30 1.326(8) . ?
N1 C11 1.475(7) . ?
N1 H1 0.9100 . ?
N1 H2 0.9100 . ?
N2 C12 1.482(7) . ?
C1 C2 1.428(9) . ?
C1 C5 1.455(8) . ?
C1 C6 1.491(9) . ?
C2 C3 1.434(9) . ?
C2 C7 1.492(8) . ?
C3 C4 1.441(8) . ?
C3 C8 1.508(9) . ?
C4 C5 1.433(9) . ?
C4 C9 1.493(8) . ?
C5 C10 1.491(8) . ?
C6 H3 0.9800 . ?
C6 H4 0.9800 . ?
C6 H5 0.9800 . ?
C7 H6 0.9800 . ?
C7 H7 0.9800 . ?
C7 H8 0.9800 . ?
C8 H9 0.9800 . ?
C8 H10 0.9800 . ?
C8 H11 0.9800 . ?
C9 H12 0.9800 . ?
C9 H13 0.9800 . ?
C9 H14 0.9800 . ?
C10 H15 0.9800 . ?
C10 H16 0.9800 . ?
C10 H17 0.9800 . ?
C11 C13 1.524(7) . ?
C11 C12 1.532(8) . ?
C11 H18 1.0000 . ?
C12 C19 1.528(8) . ?
C12 H19 1.0000 . ?
C13 C14 1.377(9) . ?
C13 C18 1.393(9) . ?
C14 C15 1.386(9) . ?
C14 H20 0.9500 . ?
C15 C16 1.370(10) . ?
C15 H21 0.9500 . ?
C16 C17 1.379(10) . ?
C16 H22 0.9500 . ?
C17 C18 1.405(8) . ?
C17 H23 0.9500 . ?
C18 H24 0.9500 . ?
C19 C24 1.382(10) . ?
C19 C20 1.384(10) . ?
C20 C21 1.407(11) . ?
C20 H25 0.9500 . ?
C21 C22 1.339(15) . ?
C21 H26 0.9500 . ?
C22 C23 1.368(14) . ?
C22 H27 0.9500 . ?
C23 C24 1.391(9) . ?
C23 H28 0.9500 . ?
C24 H29 0.9500 . ?
C25 C30 1.384(9) . ?
C25 C26 1.398(9) . ?
C26 C27 1.381(9) . ?
C27 C28 1.397(10) . ?
C28 C29 1.368(11) . ?
C29 C30 1.383(10) . ?

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
N1 Rh1 C5 112.9(2) . . ?
N1 Rh1 C3 110.1(2) . . ?
C5 Rh1 C3 66.5(2) . . ?
N1 Rh1 C4 93.5(2) . . ?
C5 Rh1 C4 39.3(2) . . ?
C3 Rh1 C4 39.5(2) . . ?
N1 Rh1 N2 78.44(18) . . ?
C5 Rh1 N2 167.7(2) . . ?
C3 Rh1 N2 105.9(2) . . ?
C4 Rh1 N2 139.3(2) . . ?
N1 Rh1 C1 152.3(2) . . ?
C5 Rh1 C1 39.5(2) . . ?
C3 Rh1 C1 65.3(2) . . ?
C4 Rh1 C1 65.2(2) . . ?
N2 Rh1 C1 129.2(2) . . ?
N1 Rh1 C2 148.3(2) . . ?
C5 Rh1 C2 64.8(2) . . ?
C3 Rh1 C2 38.4(2) . . ?
C4 Rh1 C2 64.3(2) . . ?
N2 Rh1 C2 103.2(2) . . ?
C1 Rh1 C2 37.9(2) . . ?
N1 Rh1 Cl1 85.00(15) . . ?
C5 Rh1 Cl1 96.13(18) . . ?
C3 Rh1 Cl1 160.08(17) . . ?
C4 Rh1 Cl1 130.04(16) . . ?
N2 Rh1 Cl1 89.37(14) . . ?
C1 Rh1 Cl1 95.26(17) . . ?
C2 Rh1 Cl1 126.49(17) . . ?
O2 S1 O1 117.8(3) . . ?
O2 S1 N2 114.6(3) . . ?
O1 S1 N2 109.0(3) . . ?
O2 S1 C25 103.9(3) . . ?
O1 S1 C25 103.5(3) . . ?
N2 S1 C25 106.6(3) . . ?
C11 N1 Rh1 110.8(4) . . ?
C11 N1 H1 109.5 . . ?
Rh1 N1 H1 109.5 . . ?
C11 N1 H2 109.5 . . ?
Rh1 N1 H2 109.5 . . ?
H1 N1 H2 108.1 . . ?
C12 N2 S1 114.2(4) . . ?
C12 N2 Rh1 111.6(3) . . ?
S1 N2 Rh1 116.3(3) . . ?
C2 C1 C5 107.9(5) . . ?
C2 C1 C6 125.0(6) . . ?
C5 C1 C6 127.0(6) . . ?
C2 C1 Rh1 72.8(3) . . ?
C5 C1 Rh1 68.3(3) . . ?
C6 C1 Rh1 125.8(4) . . ?
C1 C2 C3 108.5(5) . . ?
C1 C2 C7 125.6(6) . . ?
C3 C2 C7 125.7(6) . . ?
C1 C2 Rh1 69.4(3) . . ?
C3 C2 Rh1 67.3(3) . . ?
C7 C2 Rh1 133.3(4) . . ?
C2 C3 C4 107.5(5) . . ?
C2 C3 C8 125.7(6) . . ?
C4 C3 C8 126.6(6) . . ?
C2 C3 Rh1 74.3(3) . . ?
C4 C3 Rh1 70.4(3) . . ?
C8 C3 Rh1 124.5(4) . . ?
C5 C4 C3 108.5(5) . . ?
C5 C4 C9 125.8(5) . . ?
C3 C4 C9 125.7(6) . . ?
C5 C4 Rh1 70.0(3) . . ?
C3 C4 Rh1 70.1(3) . . ?
C9 C4 Rh1 125.4(4) . . ?
C4 C5 C1 107.3(5) . . ?
C4 C5 C10 125.6(6) . . ?
C1 C5 C10 127.1(6) . . ?
C4 C5 Rh1 70.7(3) . . ?
C1 C5 Rh1 72.2(3) . . ?
C10 C5 Rh1 124.6(4) . . ?
C1 C6 H3 109.5 . . ?
C1 C6 H4 109.5 . . ?
H3 C6 H4 109.5 . . ?
C1 C6 H5 109.5 . . ?
H3 C6 H5 109.5 . . ?
H4 C6 H5 109.5 . . ?
C2 C7 H6 109.5 . . ?
C2 C7 H7 109.5 . . ?
H6 C7 H7 109.5 . . ?
C2 C7 H8 109.5 . . ?
H6 C7 H8 109.5 . . ?
H7 C7 H8 109.5 . . ?
C3 C8 H9 109.5 . . ?
C3 C8 H10 109.5 . . ?
H9 C8 H10 109.5 . . ?
C3 C8 H11 109.5 . . ?
H9 C8 H11 109.5 . . ?
H10 C8 H11 109.5 . . ?
C4 C9 H12 109.5 . . ?
C4 C9 H13 109.5 . . ?
H12 C9 H13 109.5 . . ?
C4 C9 H14 109.5 . . ?
H12 C9 H14 109.5 . . ?
H13 C9 H14 109.5 . . ?
C5 C10 H15 109.5 . . ?
C5 C10 H16 109.5 . . ?
H15 C10 H16 109.5 . . ?
C5 C10 H17 109.5 . . ?
H15 C10 H17 109.5 . . ?
H16 C10 H17 109.5 . . ?
N1 C11 C13 112.0(5) . . ?
N1 C11 C12 106.5(5) . . ?
C13 C11 C12 113.6(5) . . ?
N1 C11 H18 108.2 . . ?
C13 C11 H18 108.2 . . ?
C12 C11 H18 108.2 . . ?
N2 C12 C19 113.4(5) . . ?
N2 C12 C11 106.7(5) . . ?
C19 C12 C11 110.6(5) . . ?
N2 C12 H19 108.7 . . ?
C19 C12 H19 108.7 . . ?
C11 C12 H19 108.7 . . ?
C14 C13 C18 119.1(6) . . ?
C14 C13 C11 120.3(6) . . ?
C18 C13 C11 120.7(6) . . ?
C13 C14 C15 120.5(6) . . ?
C13 C14 H20 119.8 . . ?
C15 C14 H20 119.8 . . ?
C16 C15 C14 121.0(7) . . ?
C16 C15 H21 119.5 . . ?
C14 C15 H21 119.5 . . ?
C15 C16 C17 119.6(6) . . ?
C15 C16 H22 120.2 . . ?
C17 C16 H22 120.2 . . ?
C16 C17 C18 120.0(7) . . ?
C16 C17 H23 120.0 . . ?
C18 C17 H23 120.0 . . ?
C13 C18 C17 119.9(6) . . ?
C13 C18 H24 120.0 . . ?
C17 C18 H24 120.0 . . ?
C24 C19 C20 119.9(7) . . ?
C24 C19 C12 120.5(6) . . ?
C20 C19 C12 119.6(7) . . ?
C19 C20 C21 119.0(9) . . ?
C19 C20 H25 120.5 . . ?
C21 C20 H25 120.5 . . ?
C22 C21 C20 121.0(9) . . ?
C22 C21 H26 119.5 . . ?
C20 C21 H26 119.5 . . ?
C21 C22 C23 120.0(8) . . ?
C21 C22 H27 120.0 . . ?
C23 C22 H27 120.0 . . ?
C22 C23 C24 121.1(9) . . ?
C22 C23 H28 119.4 . . ?
C24 C23 H28 119.4 . . ?
C19 C24 C23 119.0(8) . . ?
C19 C24 H29 120.5 . . ?
C23 C24 H29 120.5 . . ?
C30 C25 C26 116.1(6) . . ?
C30 C25 S1 123.6(5) . . ?
C26 C25 S1 120.2(5) . . ?
F1 C26 C27 116.7(6) . . ?
F1 C26 C25 120.4(6) . . ?
C27 C26 C25 122.9(6) . . ?
F2 C27 C26 121.7(6) . . ?
F2 C27 C28 119.3(6) . . ?
C26 C27 C28 119.0(7) . . ?
F3 C28 C29 121.1(7) . . ?
F3 C28 C27 119.7(7) . . ?
C29 C28 C27 119.2(6) . . ?
F4 C29 C28 119.3(7) . . ?
F4 C29 C30 119.8(7) . . ?
C28 C29 C30 120.8(6) . . ?
F5 C30 C29 115.3(6) . . ?
F5 C30 C25 122.7(6) . . ?
C29 C30 C25 122.0(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
O2 S1 N2 C12 33.0(5) . . . . ?
O1 S1 N2 C12 167.5(4) . . . . ?
C25 S1 N2 C12 -81.4(4) . . . . ?
O2 S1 N2 Rh1 -99.3(3) . . . . ?
O1 S1 N2 Rh1 35.2(4) . . . . ?
C25 S1 N2 Rh1 146.3(3) . . . . ?
C5 C1 C2 C3 3.7(6) . . . . ?
C6 C1 C2 C3 -177.9(5) . . . . ?
Rh1 C1 C2 C3 -55.8(4) . . . . ?
C5 C1 C2 C7 -171.3(5) . . . . ?
C6 C1 C2 C7 7.1(9) . . . . ?
Rh1 C1 C2 C7 129.1(6) . . . . ?
C5 C1 C2 Rh1 59.6(4) . . . . ?
C6 C1 C2 Rh1 -122.0(6) . . . . ?
C1 C2 C3 C4 -6.0(6) . . . . ?
C7 C2 C3 C4 169.1(5) . . . . ?
Rh1 C2 C3 C4 -63.1(4) . . . . ?
C1 C2 C3 C8 178.7(6) . . . . ?
C7 C2 C3 C8 -6.3(9) . . . . ?
Rh1 C2 C3 C8 121.6(6) . . . . ?
C1 C2 C3 Rh1 57.1(4) . . . . ?
C7 C2 C3 Rh1 -127.9(6) . . . . ?
C2 C3 C4 C5 5.9(6) . . . . ?
C8 C3 C4 C5 -178.7(6) . . . . ?
Rh1 C3 C4 C5 -59.7(4) . . . . ?
C2 C3 C4 C9 -174.5(5) . . . . ?
C8 C3 C4 C9 0.9(10) . . . . ?
Rh1 C3 C4 C9 119.9(6) . . . . ?
C2 C3 C4 Rh1 65.6(4) . . . . ?
C8 C3 C4 Rh1 -119.0(6) . . . . ?
C3 C4 C5 C1 -3.6(6) . . . . ?
C9 C4 C5 C1 176.8(5) . . . . ?
Rh1 C4 C5 C1 -63.4(4) . . . . ?
C3 C4 C5 C10 179.0(6) . . . . ?
C9 C4 C5 C10 -0.6(9) . . . . ?
Rh1 C4 C5 C10 119.3(6) . . . . ?
C3 C4 C5 Rh1 59.7(4) . . . . ?
C9 C4 C5 Rh1 -119.9(6) . . . . ?
C2 C1 C5 C4 0.0(6) . . . . ?
C6 C1 C5 C4 -178.4(5) . . . . ?
Rh1 C1 C5 C4 62.4(4) . . . . ?
C2 C1 C5 C10 177.3(6) . . . . ?
C6 C1 C5 C10 -1.1(10) . . . . ?
Rh1 C1 C5 C10 -120.3(6) . . . . ?
C2 C1 C5 Rh1 -62.4(4) . . . . ?
C6 C1 C5 Rh1 119.2(6) . . . . ?
Rh1 N1 C11 C13 -171.6(4) . . . . ?
Rh1 N1 C11 C12 -46.9(5) . . . . ?
S1 N2 C12 C19 65.5(6) . . . . ?
Rh1 N2 C12 C19 -160.0(4) . . . . ?
S1 N2 C12 C11 -172.5(4) . . . . ?
Rh1 N2 C12 C11 -38.0(5) . . . . ?
N1 C11 C12 N2 55.1(6) . . . . ?
C13 C11 C12 N2 178.8(5) . . . . ?
N1 C11 C12 C19 178.8(5) . . . . ?
C13 C11 C12 C19 -57.4(7) . . . . ?
N1 C11 C13 C14 -118.1(6) . . . . ?
C12 C11 C13 C14 121.2(6) . . . . ?
N1 C11 C13 C18 61.4(8) . . . . ?
C12 C11 C13 C18 -59.3(7) . . . . ?
C18 C13 C14 C15 1.1(10) . . . . ?
C11 C13 C14 C15 -179.4(6) . . . . ?
C13 C14 C15 C16 -0.1(11) . . . . ?
C14 C15 C16 C17 -0.8(11) . . . . ?
C15 C16 C17 C18 0.7(11) . . . . ?
C14 C13 C18 C17 -1.2(9) . . . . ?
C11 C13 C18 C17 179.3(6) . . . . ?
C16 C17 C18 C13 0.3(10) . . . . ?
N2 C12 C19 C24 59.3(8) . . . . ?
C11 C12 C19 C24 -60.5(8) . . . . ?
N2 C12 C19 C20 -118.1(7) . . . . ?
C11 C12 C19 C20 122.1(7) . . . . ?
C24 C19 C20 C21 -0.2(11) . . . . ?
C12 C19 C20 C21 177.3(7) . . . . ?
C19 C20 C21 C22 -1.0(14) . . . . ?
C20 C21 C22 C23 1.9(15) . . . . ?
C21 C22 C23 C24 -1.8(14) . . . . ?
C20 C19 C24 C23 0.3(11) . . . . ?
C12 C19 C24 C23 -177.2(7) . . . . ?
C22 C23 C24 C19 0.7(12) . . . . ?
O2 S1 C25 C30 7.8(6) . . . . ?
O1 S1 C25 C30 -115.8(6) . . . . ?
N2 S1 C25 C30 129.3(6) . . . . ?
O2 S1 C25 C26 -173.3(5) . . . . ?
O1 S1 C25 C26 63.1(6) . . . . ?
N2 S1 C25 C26 -51.8(6) . . . . ?
C30 C25 C26 F1 -179.4(6) . . . . ?
S1 C25 C26 F1 1.6(9) . . . . ?
C30 C25 C26 C27 0.3(10) . . . . ?
S1 C25 C26 C27 -178.7(6) . . . . ?
F1 C26 C27 F2 -0.9(10) . . . . ?
C25 C26 C27 F2 179.4(6) . . . . ?
F1 C26 C27 C28 179.4(6) . . . . ?
C25 C26 C27 C28 -0.3(11) . . . . ?
F2 C27 C28 F3 -0.3(10) . . . . ?
C26 C27 C28 F3 179.4(6) . . . . ?
F2 C27 C28 C29 -179.9(7) . . . . ?
C26 C27 C28 C29 -0.2(10) . . . . ?
F3 C28 C29 F4 1.4(11) . . . . ?
C27 C28 C29 F4 -179.0(7) . . . . ?
F3 C28 C29 C30 -178.8(7) . . . . ?
C27 C28 C29 C30 0.8(11) . . . . ?
F4 C29 C30 F5 -2.4(11) . . . . ?
C28 C29 C30 F5 177.8(7) . . . . ?
F4 C29 C30 C25 178.9(7) . . . . ?
C28 C29 C30 C25 -0.9(12) . . . . ?
C26 C25 C30 F5 -178.2(6) . . . . ?
S1 C25 C30 F5 0.7(10) . . . . ?
C26 C25 C30 C29 0.3(10) . . . . ?
S1 C25 C30 C29 179.3(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 Cl1 . . 3_466 3.241(5) 0.910 2.750 115.0 no

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




