# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 2054176'
loop_
_audit_author_name
_audit_author_address
'SEIJI OGO'
;Kyushu University
Japan
;
_audit_update_record             
;
2021-01-06 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C20 H22 Cl3 N4 O4 Rh'
_chemical_formula_moiety         'C20 H22 Cl3 N4 O4 Rh'
_chemical_formula_weight         591.68
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
_space_group_IT_number           11
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.5560(5)
_cell_length_b                   7.8413(3)
_cell_length_c                   14.0984(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.338(5)
_cell_angle_gamma                90.0000
_cell_volume                     1205.44(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5374
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      30.33
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596.00
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_T_max  0.958

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            9688
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_theta_max         26.345
_diffrn_reflns_theta_min         2.780
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             2633
_reflns_number_gt                2181
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1337
_refine_ls_number_restraints     20
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         2633
_refine_ls_number_parameters     199
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0726P)²+4.5813P] 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          0.002
_refine_diff_density_max         1.64
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.78592(4) 0.250000 0.49707(4) 0.01727(19) Uani 1 2 d S T P . .
Cl1 Cl 0.78687(9) 0.54678(13) 0.49786(8) 0.0179(3) Uani 1 1 d . . . . .
Cl2 Cl 0.4454(4) 0.247(2) 0.9280(3) 0.164(4) Uani 0.5 1 d . U P A -1
O1 O 0.1150(4) 0.4198(8) 0.0721(4) 0.0624(15) Uani 1 1 d D . . . .
H1A H 0.0429(12) 0.3839(13) 0.054(6) 0.094 Uiso 1 1 d D U . . .
H1B H 0.119(6) 0.485(11) 0.026(5) 0.094 Uiso 1 1 d D U . . .
O2 O 0.3306(6) 0.5234(14) 0.0347(6) 0.126(3) Uani 1 1 d D U . . .
H2A H 0.311(6) 0.480(15) 0.082(4) 0.189 Uiso 1 1 d D U . . .
H2B H 0.351(15) 0.439(10) 0.007(10) 0.189 Uiso 1 1 d D U . . .
N1 N 0.9325(5) 0.250000 0.6312(4) 0.0241(12) Uani 1 2 d S T P . .
N2 N 0.6989(5) 0.250000 0.5927(4) 0.0199(11) Uani 1 2 d S T P . .
N3 N 0.6210(5) 0.250000 0.4007(4) 0.0213(12) Uani 1 2 d S T P . .
N4 N 0.8245(5) 0.250000 0.3630(4) 0.0233(12) Uani 1 2 d S T P . .
C1 C 1.0525(6) 0.250000 0.6447(6) 0.0295(16) Uani 1 2 d S T P . .
H1 H 1.078354 0.250000 0.587410 0.035 Uiso 1 2 calc R U P . .
C2 C 1.1403(7) 0.250000 0.7393(6) 0.040(2) Uani 1 2 d S T P . .
H2 H 1.225143 0.250000 0.746899 0.048 Uiso 1 2 calc R U P . .
C3 C 1.1033(7) 0.250000 0.8211(6) 0.045(2) Uani 1 2 d S T P . .
H3 H 1.162388 0.250000 0.886630 0.054 Uiso 1 2 calc R U P . .
C4 C 0.9786(7) 0.250000 0.8092(6) 0.042(2) Uani 1 2 d S T P . .
H4 H 0.951704 0.250000 0.865954 0.050 Uiso 1 2 calc R U P . .
C5 C 0.8954(6) 0.250000 0.7132(5) 0.0264(15) Uani 1 2 d S T P . .
C6 C 0.7599(6) 0.250000 0.6908(5) 0.0262(15) Uani 1 2 d S T P . .
C7 C 0.6949(7) 0.250000 0.7575(6) 0.040(2) Uani 1 2 d S T P . .
H7 H 0.736483 0.250000 0.827965 0.048 Uiso 1 2 calc R U P . .
C8 C 0.5690(7) 0.250000 0.7194(6) 0.038(2) Uani 1 2 d S T P . .
H8 H 0.523587 0.250000 0.764581 0.046 Uiso 1 2 calc R U P . .
C9 C 0.5065(6) 0.250000 0.6166(6) 0.0314(17) Uani 1 2 d S T P . .
H9 H 0.419412 0.250000 0.591333 0.038 Uiso 1 2 calc R U P . .
C10 C 0.5739(6) 0.250000 0.5517(5) 0.0217(14) Uani 1 2 d S T P . .
C11 C 0.5304(6) 0.250000 0.4416(5) 0.0218(14) Uani 1 2 d S T P . .
C12 C 0.4098(6) 0.250000 0.3765(5) 0.0301(16) Uani 1 2 d S T P . .
H12 H 0.343217 0.250000 0.401818 0.036 Uiso 1 2 calc R U P . .
C13 C 0.3891(7) 0.250000 0.2739(6) 0.0385(19) Uani 1 2 d S T P . .
H13 H 0.307191 0.250000 0.228766 0.046 Uiso 1 2 calc R U P . .
C14 C 0.4855(7) 0.250000 0.2355(6) 0.0375(19) Uani 1 2 d S T P . .
H14 H 0.470248 0.250000 0.165001 0.045 Uiso 1 2 calc R U P . .
C15 C 0.6037(6) 0.250000 0.3022(5) 0.0272(15) Uani 1 2 d S T P . .
C16 C 0.7214(6) 0.250000 0.2806(5) 0.0300(16) Uani 1 2 d S T P . .
C17 C 0.7286(8) 0.250000 0.1850(6) 0.044(2) Uani 1 2 d S T P . .
H17 H 0.655844 0.250000 0.128183 0.052 Uiso 1 2 calc R U P . .
C18 C 0.8408(8) 0.250000 0.1722(6) 0.051(3) Uani 1 2 d S T P . .
H18 H 0.846516 0.250000 0.106478 0.061 Uiso 1 2 calc R U P . .
C19 C 0.9449(8) 0.250000 0.2548(6) 0.044(2) Uani 1 2 d S T P . .
H19 H 1.023459 0.250000 0.247007 0.053 Uiso 1 2 calc R U P . .
C20 C 0.9344(7) 0.250000 0.3494(6) 0.0329(17) Uani 1 2 d S T P . .
H20 H 1.006749 0.250000 0.406520 0.039 Uiso 1 2 calc R U P . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N2 1.931(5) . ?
Rh1 N3 1.940(5) . ?
Rh1 N1 2.080(6) . ?
Rh1 N4 2.081(6) . ?
Rh1 Cl1 2.3272(10) 4_565 ?
Rh1 Cl1 2.3272(10) . ?
O1 H1A 0.835(10) . ?
O1 H1B 0.837(10) . ?
O2 H2A 0.840(10) . ?
O2 H2B 0.845(10) . ?
N1 C1 1.336(9) . ?
N1 C5 1.358(9) . ?
N2 C6 1.328(9) . ?
N2 C10 1.367(8) . ?
N3 C15 1.337(9) . ?
N3 C11 1.351(8) . ?
N4 C20 1.346(9) . ?
N4 C16 1.361(9) . ?
C1 C2 1.383(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.356(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.492(9) . ?
C6 C7 1.383(10) . ?
C7 C8 1.374(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.465(9) . ?
C11 C12 1.392(9) . ?
C12 C13 1.385(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.488(10) . ?
C16 C17 1.378(10) . ?
C17 C18 1.367(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Rh1 N3 82.6(2) . . ?
N2 Rh1 N1 79.6(2) . . ?
N3 Rh1 N1 162.2(2) . . ?
N2 Rh1 N4 162.2(2) . . ?
N3 Rh1 N4 79.6(2) . . ?
N1 Rh1 N4 118.1(2) . . ?
N2 Rh1 Cl1 89.96(3) . 4_565 ?
N3 Rh1 Cl1 90.30(3) . 4_565 ?
N1 Rh1 Cl1 89.69(3) . 4_565 ?
N4 Rh1 Cl1 90.13(3) . 4_565 ?
N2 Rh1 Cl1 89.96(3) . . ?
N3 Rh1 Cl1 90.31(3) . . ?
N1 Rh1 Cl1 89.69(3) . . ?
N4 Rh1 Cl1 90.13(3) . . ?
Cl1 Rh1 Cl1 179.37(6) 4_565 . ?
H1A O1 H1B 106(3) . . ?
H2A O2 H2B 105(3) . . ?
C1 N1 C5 118.9(6) . . ?
C1 N1 Rh1 128.6(5) . . ?
C5 N1 Rh1 112.5(4) . . ?
C6 N2 C10 124.2(6) . . ?
C6 N2 Rh1 120.5(4) . . ?
C10 N2 Rh1 115.2(4) . . ?
C15 N3 C11 125.0(6) . . ?
C15 N3 Rh1 120.1(4) . . ?
C11 N3 Rh1 114.9(5) . . ?
C20 N4 C16 118.6(6) . . ?
C20 N4 Rh1 128.7(5) . . ?
C16 N4 Rh1 112.7(4) . . ?
N1 C1 C2 122.2(7) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.8(7) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.1(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 118.4(7) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 121.5(6) . . ?
N1 C5 C6 115.1(6) . . ?
C4 C5 C6 123.4(6) . . ?
N2 C6 C7 119.2(6) . . ?
N2 C6 C5 112.2(6) . . ?
C7 C6 C5 128.6(6) . . ?
C8 C7 C6 118.5(7) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 121.6(7) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 118.6(6) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 117.9(6) . . ?
N2 C10 C11 113.1(5) . . ?
C9 C10 C11 129.1(6) . . ?
N3 C11 C12 117.8(6) . . ?
N3 C11 C10 114.2(6) . . ?
C12 C11 C10 128.0(6) . . ?
C13 C12 C11 118.5(6) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 121.5(7) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 118.4(7) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
N3 C15 C14 118.8(6) . . ?
N3 C15 C16 112.4(6) . . ?
C14 C15 C16 128.8(6) . . ?
N4 C16 C17 121.0(7) . . ?
N4 C16 C15 115.2(6) . . ?
C17 C16 C15 123.7(7) . . ?
C18 C17 C16 119.8(8) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.5(8) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 119.3(7) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N4 C20 C19 121.8(7) . . ?
N4 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.000(3) . . . . ?
Rh1 N1 C1 C2 180.000(2) . . . . ?
N1 C1 C2 C3 0.000(4) . . . . ?
C1 C2 C3 C4 0.000(4) . . . . ?
C2 C3 C4 C5 0.000(4) . . . . ?
C1 N1 C5 C4 0.000(3) . . . . ?
Rh1 N1 C5 C4 180.000(3) . . . . ?
C1 N1 C5 C6 180.000(2) . . . . ?
Rh1 N1 C5 C6 0.000(2) . . . . ?
C3 C4 C5 N1 0.000(4) . . . . ?
C3 C4 C5 C6 180.000(3) . . . . ?
C10 N2 C6 C7 0.000(3) . . . . ?
Rh1 N2 C6 C7 180.000(3) . . . . ?
C10 N2 C6 C5 180.000(2) . . . . ?
Rh1 N2 C6 C5 0.000(3) . . . . ?
N1 C5 C6 N2 0.000(3) . . . . ?
C4 C5 C6 N2 180.000(2) . . . . ?
N1 C5 C6 C7 180.000(3) . . . . ?
C4 C5 C6 C7 0.000(4) . . . . ?
N2 C6 C7 C8 0.000(4) . . . . ?
C5 C6 C7 C8 180.000(3) . . . . ?
C6 C7 C8 C9 0.000(4) . . . . ?
C7 C8 C9 C10 0.000(3) . . . . ?
C6 N2 C10 C9 0.000(2) . . . . ?
Rh1 N2 C10 C9 180.000(2) . . . . ?
C6 N2 C10 C11 180.000(2) . . . . ?
Rh1 N2 C10 C11 0.000(2) . . . . ?
C8 C9 C10 N2 0.000(3) . . . . ?
C8 C9 C10 C11 180.000(2) . . . . ?
C15 N3 C11 C12 0.000(2) . . . . ?
Rh1 N3 C11 C12 180.000(1) . . . . ?
C15 N3 C11 C10 180.000(2) . . . . ?
Rh1 N3 C11 C10 0.000(2) . . . . ?
N2 C10 C11 N3 0.000(2) . . . . ?
C9 C10 C11 N3 180.000(2) . . . . ?
N2 C10 C11 C12 180.000(2) . . . . ?
C9 C10 C11 C12 0.000(3) . . . . ?
N3 C11 C12 C13 0.000(2) . . . . ?
C10 C11 C12 C13 180.000(2) . . . . ?
C11 C12 C13 C14 0.000(2) . . . . ?
C12 C13 C14 C15 0.000(2) . . . . ?
C11 N3 C15 C14 0.000(2) . . . . ?
Rh1 N3 C15 C14 180.000(1) . . . . ?
C11 N3 C15 C16 180.000(1) . . . . ?
Rh1 N3 C15 C16 0.000(1) . . . . ?
C13 C14 C15 N3 0.000(1) . . . . ?
C13 C14 C15 C16 180.000(1) . . . . ?
C20 N4 C16 C17 0.000(2) . . . . ?
Rh1 N4 C16 C17 180.000(1) . . . . ?
C20 N4 C16 C15 180.000(1) . . . . ?
Rh1 N4 C16 C15 0.000(1) . . . . ?
N3 C15 C16 N4 0.000(1) . . . . ?
C14 C15 C16 N4 180.000(1) . . . . ?
N3 C15 C16 C17 180.000(1) . . . . ?
C14 C15 C16 C17 0.000(2) . . . . ?
N4 C16 C17 C18 0.000(1) . . . . ?
C15 C16 C17 C18 180.000(1) . . . . ?
C16 C17 C18 C19 0.000(1) . . . . ?
C17 C18 C19 C20 0.000(1) . . . . ?
C16 N4 C20 C19 0.000(2) . . . . ?
Rh1 N4 C20 C19 180.000(1) . . . . ?
C18 C19 C20 N4 0.000(2) . . . . ?

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
O1 H1A O1 . . 3_565 3.033(6) 0.835(14) 2.59(4) 114(3) no
O1 H1A O1 . . 4_565 2.662(9) 0.835(14) 2.507(12) 91.4(10) no
O1 H1B O2 . . . 2.831(10) 0.84(8) 2.43(7) 111(5) no
O2 H2A O1 . . . 2.831(10) 0.84(8) 2.28(7) 124(5) no
O2 H2B Cl2 . . 1_554 3.166(16) 0.85(13) 2.34(15) 167(15) no
O2 H2B Cl2 . . 4_564 3.139(16) 0.85(13) 2.31(15) 166(15) no

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


####################################################################### 
# 
# 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_200623_RhQpyCH3I
_database_code_depnum_ccdc_archive 'CCDC 2054178'
loop_
_audit_author_name
_audit_author_address
'SEIJI OGO'
;Kyushu University
Japan
;
_audit_update_record             
;
2021-01-06 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C23 H20 F6 I N5 P Rh'
_chemical_formula_moiety         'C23 H20 F6 I N5 P Rh'
_chemical_formula_weight         741.22
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.540(3)
_cell_length_b                   11.981(3)
_cell_length_c                   12.495(3)
_cell_angle_alpha                96.879(5)
_cell_angle_beta                 96.143(9)
_cell_angle_gamma                99.625(8)
_cell_volume                     1240.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3209
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.40
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720.00
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  0.865

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

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            10472
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_theta_max         27.435
_diffrn_reflns_theta_min         3.122
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5326
_reflns_number_gt                3831
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1183
_refine_ls_wR_factor_gt          0.1116
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5326
_refine_ls_number_parameters     334
_refine_ls_goodness_of_fit_ref   0.694
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.63
_refine_diff_density_min         -2.01
_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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
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)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.1178 0.9187
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.95465(4) 0.20032(3) 0.06406(2) 0.02629(12) Uani 1 1 d . . . . .
Rh1 Rh 0.85508(4) 0.15316(3) 0.26307(3) 0.01654(12) Uani 1 1 d . . . . .
P1 P 0.42722(16) 0.26850(12) 0.58332(11) 0.0229(3) Uani 1 1 d . . . . .
F1 F 0.6180(4) 0.2964(3) 0.6020(3) 0.0431(9) Uani 1 1 d . . . . .
F2 F 0.4318(4) 0.2152(3) 0.4608(3) 0.0434(9) Uani 1 1 d . . . . .
F3 F 0.4313(4) 0.1472(3) 0.6232(3) 0.0360(8) Uani 1 1 d . . . . .
F4 F 0.2355(4) 0.2397(3) 0.5636(3) 0.0447(9) Uani 1 1 d . . . . .
F5 F 0.4221(5) 0.3245(3) 0.7043(3) 0.0505(10) Uani 1 1 d . . . . .
F6 F 0.4246(4) 0.3910(3) 0.5443(3) 0.0368(8) Uani 1 1 d . . . . .
N1 N 0.9989(5) 0.0295(4) 0.2739(3) 0.0196(9) Uani 1 1 d . . . . .
N2 N 0.7046(5) 0.0181(4) 0.1963(3) 0.0197(9) Uani 1 1 d . . . . .
N3 N 0.6689(5) 0.2240(4) 0.2379(3) 0.0195(9) Uani 1 1 d . . . . .
N4 N 0.9522(5) 0.3222(4) 0.3255(3) 0.0198(9) Uani 1 1 d . . . . .
N38 N 0.7413(10) 0.5482(6) 1.0759(5) 0.071(2) Uani 1 1 d . . . . .
C1 C 0.8010(6) 0.1245(5) 0.4182(4) 0.0233(11) Uani 1 1 d . . . . .
H1C H 0.8652 0.1851 0.4727 0.028 Uiso 1 1 calc R U . . .
H2B H 0.6869 0.1247 0.4217 0.028 Uiso 1 1 calc R U . . .
H3A H 0.8254 0.0503 0.4327 0.028 Uiso 1 1 calc R U . . .
C2 C 1.1492(6) 0.0410(5) 0.3231(4) 0.0230(11) Uani 1 1 d . . . . .
H4 H 1.2024 0.1147 0.3573 0.028 Uiso 1 1 calc R U . . .
C3 C 1.2301(7) -0.0489(5) 0.3263(4) 0.0276(12) Uani 1 1 d . . . . .
H5 H 1.3371 -0.0375 0.3612 0.033 Uiso 1 1 calc R U . . .
C4 C 1.1518(7) -0.1563(5) 0.2775(4) 0.0283(13) Uani 1 1 d . . . . .
H6 H 1.2048 -0.2200 0.2781 0.034 Uiso 1 1 calc R U . . .
C5 C 0.9961(7) -0.1705(5) 0.2279(4) 0.0263(12) Uani 1 1 d . . . . .
H7 H 0.9409 -0.2438 0.1942 0.032 Uiso 1 1 calc R U . . .
C6 C 0.9211(6) -0.0763(4) 0.2277(4) 0.0212(11) Uani 1 1 d . . . . .
C7 C 0.7546(6) -0.0834(5) 0.1794(4) 0.0225(11) Uani 1 1 d . . . . .
C8 C 0.6473(7) -0.1766(5) 0.1235(4) 0.0269(12) Uani 1 1 d . . . . .
H8 H 0.6786 -0.2487 0.1090 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4928(7) -0.1626(5) 0.0892(4) 0.0277(12) Uani 1 1 d . . . . .
H9 H 0.4188 -0.2264 0.0504 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4434(6) -0.0599(5) 0.1094(4) 0.0259(12) Uani 1 1 d . . . . .
H10 H 0.3363 -0.0525 0.0869 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5545(6) 0.0330(5) 0.1637(4) 0.0222(11) Uani 1 1 d . . . . .
C12 C 0.5310(6) 0.1516(5) 0.1896(4) 0.0219(11) Uani 1 1 d . . . . .
C13 C 0.3948(6) 0.1974(5) 0.1678(4) 0.0264(12) Uani 1 1 d . . . . .
H11 H 0.2975 0.1500 0.1336 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4026(6) 0.3130(5) 0.1964(4) 0.0256(12) Uani 1 1 d . . . . .
H12 H 0.3091 0.3449 0.1825 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5441(6) 0.3841(5) 0.2452(4) 0.0250(11) Uani 1 1 d . . . . .
H13 H 0.5479 0.4637 0.2645 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6800(6) 0.3363(4) 0.2652(4) 0.0196(10) Uani 1 1 d . . . . .
C17 C 0.8433(6) 0.3942(4) 0.3121(4) 0.0207(11) Uani 1 1 d . . . . .
C18 C 0.8878(6) 0.5111(5) 0.3384(4) 0.0239(11) Uani 1 1 d . . . . .
H14 H 0.8117 0.5594 0.3272 0.029 Uiso 1 1 calc R U . . .
C19 C 1.0444(6) 0.5573(5) 0.3815(4) 0.0259(12) Uani 1 1 d . . . . .
H15 H 1.0769 0.6376 0.4007 0.031 Uiso 1 1 calc R U . . .
C20 C 1.1531(6) 0.4852(5) 0.3961(4) 0.0240(11) Uani 1 1 d . . . . .
H16 H 1.2613 0.5156 0.4252 0.029 Uiso 1 1 calc R U . . .
C21 C 1.1035(6) 0.3693(5) 0.3682(4) 0.0212(11) Uani 1 1 d . . . . .
H17 H 1.1788 0.3204 0.3795 0.025 Uiso 1 1 calc R U . . .
C22 C 0.8027(9) 0.4463(6) 0.8950(5) 0.0470(17) Uani 1 1 d . . . . .
C23 C 0.7634(9) 0.5024(6) 0.9958(5) 0.0442(16) Uani 1 1 d . . . . .
H28A H 0.8364 0.3750 0.9061 0.013 Uiso 1 1 d . U . . .
H28B H 0.7109 0.4302 0.8396 0.013 Uiso 1 1 d . U . . .
H28C H 0.8887 0.4945 0.8689 0.013 Uiso 1 1 d . U . . .


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

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Rh1 2.8026(8) . ?
Rh1 N2 1.928(4) . ?
Rh1 N3 1.938(4) . ?
Rh1 N4 2.079(4) . ?
Rh1 N1 2.084(4) . ?
Rh1 C1 2.094(5) . ?
P1 F5 1.587(3) . ?
P1 F1 1.593(4) . ?
P1 F2 1.594(3) . ?
P1 F3 1.596(4) . ?
P1 F4 1.601(4) . ?
P1 F6 1.603(4) . ?
N1 C2 1.340(6) . ?
N1 C6 1.357(6) . ?
N2 C11 1.351(6) . ?
N2 C7 1.355(7) . ?
N3 C16 1.332(6) . ?
N3 C12 1.373(6) . ?
N4 C21 1.345(6) . ?
N4 C17 1.381(6) . ?
N38 C23 1.132(8) . ?
C1 H1C 0.9800 . ?
C1 H2B 0.9800 . ?
C1 H3A 0.9800 . ?
C2 C3 1.375(7) . ?
C2 H4 0.9500 . ?
C3 C4 1.383(8) . ?
C3 H5 0.9500 . ?
C4 C5 1.380(8) . ?
C4 H6 0.9500 . ?
C5 C6 1.388(7) . ?
C5 H7 0.9500 . ?
C6 C7 1.469(7) . ?
C7 C8 1.381(7) . ?
C8 C9 1.386(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.471(7) . ?
C12 C13 1.382(7) . ?
C13 C14 1.376(8) . ?
C13 H11 0.9500 . ?
C14 C15 1.390(7) . ?
C14 H12 0.9500 . ?
C15 C16 1.390(7) . ?
C15 H13 0.9500 . ?
C16 C17 1.474(7) . ?
C17 C18 1.378(7) . ?
C18 C19 1.383(7) . ?
C18 H14 0.9500 . ?
C19 C20 1.382(7) . ?
C19 H15 0.9500 . ?
C20 C21 1.373(7) . ?
C20 H16 0.9500 . ?
C21 H17 0.9500 . ?
C22 C23 1.454(9) . ?
C22 H28A 0.9660 . ?
C22 H28B 0.9661 . ?
C22 H28C 0.9666 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Rh1 N3 81.98(18) . . ?
N2 Rh1 N4 161.47(17) . . ?
N3 Rh1 N4 79.49(17) . . ?
N2 Rh1 N1 79.57(17) . . ?
N3 Rh1 N1 161.36(17) . . ?
N4 Rh1 N1 118.94(16) . . ?
N2 Rh1 C1 91.41(19) . . ?
N3 Rh1 C1 91.25(18) . . ?
N4 Rh1 C1 89.14(18) . . ?
N1 Rh1 C1 86.56(18) . . ?
N2 Rh1 I1 92.89(12) . . ?
N3 Rh1 I1 91.90(11) . . ?
N4 Rh1 I1 87.60(11) . . ?
N1 Rh1 I1 91.68(10) . . ?
C1 Rh1 I1 174.98(15) . . ?
F5 P1 F1 90.3(2) . . ?
F5 P1 F2 178.6(2) . . ?
F1 P1 F2 89.8(2) . . ?
F5 P1 F3 90.40(19) . . ?
F1 P1 F3 89.68(19) . . ?
F2 P1 F3 91.0(2) . . ?
F5 P1 F4 90.1(2) . . ?
F1 P1 F4 179.5(2) . . ?
F2 P1 F4 89.8(2) . . ?
F3 P1 F4 90.2(2) . . ?
F5 P1 F6 89.16(19) . . ?
F1 P1 F6 89.86(19) . . ?
F2 P1 F6 89.4(2) . . ?
F3 P1 F6 179.4(2) . . ?
F4 P1 F6 90.28(19) . . ?
C2 N1 C6 118.6(4) . . ?
C2 N1 Rh1 128.9(4) . . ?
C6 N1 Rh1 112.5(3) . . ?
C11 N2 C7 123.7(4) . . ?
C11 N2 Rh1 116.4(3) . . ?
C7 N2 Rh1 119.8(3) . . ?
C16 N3 C12 124.0(4) . . ?
C16 N3 Rh1 120.4(3) . . ?
C12 N3 Rh1 115.6(3) . . ?
C21 N4 C17 118.0(4) . . ?
C21 N4 Rh1 129.5(3) . . ?
C17 N4 Rh1 112.4(3) . . ?
Rh1 C1 H1C 109.5 . . ?
Rh1 C1 H2B 109.5 . . ?
H1C C1 H2B 109.5 . . ?
Rh1 C1 H3A 109.5 . . ?
H1C C1 H3A 109.5 . . ?
H2B C1 H3A 109.5 . . ?
N1 C2 C3 123.1(5) . . ?
N1 C2 H4 118.4 . . ?
C3 C2 H4 118.4 . . ?
C2 C3 C4 118.3(5) . . ?
C2 C3 H5 120.8 . . ?
C4 C3 H5 120.8 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H6 120.2 . . ?
C3 C4 H6 120.2 . . ?
C4 C5 C6 119.2(5) . . ?
C4 C5 H7 120.4 . . ?
C6 C5 H7 120.4 . . ?
N1 C6 C5 121.2(5) . . ?
N1 C6 C7 115.7(4) . . ?
C5 C6 C7 123.1(5) . . ?
N2 C7 C8 118.3(5) . . ?
N2 C7 C6 112.2(4) . . ?
C8 C7 C6 129.4(5) . . ?
C7 C8 C9 118.6(5) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 122.2(5) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 118.1(5) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
N2 C11 C10 119.0(5) . . ?
N2 C11 C12 113.4(4) . . ?
C10 C11 C12 127.6(5) . . ?
N3 C12 C13 118.3(5) . . ?
N3 C12 C11 112.6(4) . . ?
C13 C12 C11 129.0(5) . . ?
C14 C13 C12 118.8(5) . . ?
C14 C13 H11 120.6 . . ?
C12 C13 H11 120.6 . . ?
C13 C14 C15 121.5(5) . . ?
C13 C14 H12 119.2 . . ?
C15 C14 H12 119.2 . . ?
C16 C15 C14 118.7(5) . . ?
C16 C15 H13 120.7 . . ?
C14 C15 H13 120.7 . . ?
N3 C16 C15 118.7(5) . . ?
N3 C16 C17 112.8(4) . . ?
C15 C16 C17 128.5(5) . . ?
C18 C17 N4 121.6(5) . . ?
C18 C17 C16 123.6(5) . . ?
N4 C17 C16 114.8(4) . . ?
C17 C18 C19 119.3(5) . . ?
C17 C18 H14 120.4 . . ?
C19 C18 H14 120.4 . . ?
C20 C19 C18 119.2(5) . . ?
C20 C19 H15 120.4 . . ?
C18 C19 H15 120.4 . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H16 120.3 . . ?
C19 C20 H16 120.3 . . ?
N4 C21 C20 122.5(5) . . ?
N4 C21 H17 118.8 . . ?
C20 C21 H17 118.8 . . ?
C23 C22 H28A 110.5 . . ?
C23 C22 H28B 110.7 . . ?
H28A C22 H28B 108.4 . . ?
C23 C22 H28C 110.4 . . ?
H28A C22 H28C 108.4 . . ?
H28B C22 H28C 108.4 . . ?
N38 C23 C22 176.3(9) . . ?

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
C6 N1 C2 C3 1.9(7) . . . . ?
Rh1 N1 C2 C3 178.5(4) . . . . ?
N1 C2 C3 C4 -0.7(7) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C2 N1 C6 C5 -2.0(7) . . . . ?
Rh1 N1 C6 C5 -179.2(4) . . . . ?
C2 N1 C6 C7 177.5(4) . . . . ?
Rh1 N1 C6 C7 0.3(5) . . . . ?
C4 C5 C6 N1 1.0(7) . . . . ?
C4 C5 C6 C7 -178.4(4) . . . . ?
C11 N2 C7 C8 1.5(7) . . . . ?
Rh1 N2 C7 C8 -174.8(3) . . . . ?
C11 N2 C7 C6 -177.3(4) . . . . ?
Rh1 N2 C7 C6 6.3(5) . . . . ?
N1 C6 C7 N2 -4.0(6) . . . . ?
C5 C6 C7 N2 175.5(4) . . . . ?
N1 C6 C7 C8 177.3(5) . . . . ?
C5 C6 C7 C8 -3.2(8) . . . . ?
N2 C7 C8 C9 -1.2(7) . . . . ?
C6 C7 C8 C9 177.4(5) . . . . ?
C7 C8 C9 C10 -0.4(8) . . . . ?
C8 C9 C10 C11 1.7(8) . . . . ?
C7 N2 C11 C10 -0.2(7) . . . . ?
Rh1 N2 C11 C10 176.3(4) . . . . ?
C7 N2 C11 C12 -178.7(4) . . . . ?
Rh1 N2 C11 C12 -2.3(5) . . . . ?
C9 C10 C11 N2 -1.4(7) . . . . ?
C9 C10 C11 C12 176.9(5) . . . . ?
C16 N3 C12 C13 -0.1(7) . . . . ?
Rh1 N3 C12 C13 -178.9(3) . . . . ?
C16 N3 C12 C11 177.3(4) . . . . ?
Rh1 N3 C12 C11 -1.5(5) . . . . ?
N2 C11 C12 N3 2.4(6) . . . . ?
C10 C11 C12 N3 -176.0(5) . . . . ?
N2 C11 C12 C13 179.5(5) . . . . ?
C10 C11 C12 C13 1.1(8) . . . . ?
N3 C12 C13 C14 -0.7(7) . . . . ?
C11 C12 C13 C14 -177.6(5) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C12 N3 C16 C15 0.8(7) . . . . ?
Rh1 N3 C16 C15 179.6(3) . . . . ?
C12 N3 C16 C17 -177.9(4) . . . . ?
Rh1 N3 C16 C17 0.9(5) . . . . ?
C14 C15 C16 N3 -0.7(7) . . . . ?
C14 C15 C16 C17 177.7(5) . . . . ?
C21 N4 C17 C18 1.9(7) . . . . ?
Rh1 N4 C17 C18 -173.7(4) . . . . ?
C21 N4 C17 C16 -179.8(4) . . . . ?
Rh1 N4 C17 C16 4.6(5) . . . . ?
N3 C16 C17 C18 174.5(4) . . . . ?
C15 C16 C17 C18 -4.0(8) . . . . ?
N3 C16 C17 N4 -3.7(6) . . . . ?
C15 C16 C17 N4 177.8(4) . . . . ?
N4 C17 C18 C19 -1.4(7) . . . . ?
C16 C17 C18 C19 -179.6(4) . . . . ?
C17 C18 C19 C20 0.6(7) . . . . ?
C18 C19 C20 C21 -0.3(7) . . . . ?
C17 N4 C21 C20 -1.6(7) . . . . ?
Rh1 N4 C21 C20 173.1(3) . . . . ?
C19 C20 C21 N4 0.8(7) . . . . ?


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

_shelxl_version_number           2014/6


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

data_Compound2
_database_code_depnum_ccdc_archive 'CCDC 2054177'
loop_
_audit_author_name
_audit_author_address
'SEIJI OGO'
;Kyushu University
Japan
;
_audit_update_record             
;
2021-01-06 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C21 H14 F3 N4 O3 Rh S'
_chemical_formula_moiety         'C21 H14 F3 N4 O3 Rh S'
_chemical_formula_weight         562.33
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'
_space_group_IT_number           58
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,+Z
3 1/2+X,1/2-Y,1/2-Z
4 1/2-X,1/2+Y,1/2-Z
5 -X,-Y,-Z
6 +X,+Y,-Z
7 -1/2-X,-1/2+Y,-1/2+Z
8 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   28.4028(6)
_cell_length_b                   25.8252(6)
_cell_length_c                   6.40719(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4699.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18476
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.00
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240.00
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_T_max  0.909

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            44510
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.472
_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 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5870
_reflns_number_gt                4906
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1377
_refine_ls_number_restraints     133
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5870
_refine_ls_number_parameters     457
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0689P)²+18.7339P] 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         2.63
_refine_diff_density_min         -0.87
_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)
;
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 0.28735(2) 0.10824(2) 0.500000 0.02267(13) Uani 1 2 d S T P . .
Rh2 Rh 0.20822(2) 0.61024(2) 0.500000 0.02402(13) Uani 1 2 d S T P . .
S1 S 0.31987(6) 0.40224(6) 0.500000 0.0420(4) Uani 1 2 d DS T P A 1
F1 F 0.40716(17) 0.37180(17) 0.500000 0.0857(18) Uani 1 2 d DS T P A 1
F2 F 0.39416(14) 0.44281(14) 0.6692(6) 0.0988(14) Uani 1 1 d D . . A 1
O1 O 0.29927(19) 0.45252(16) 0.500000 0.0666(17) Uani 1 2 d DS T P A 1
O2 O 0.31302(16) 0.37271(14) 0.6869(6) 0.0691(11) Uani 1 1 d D . . A 1
C41 C 0.3817(3) 0.4155(2) 0.500000 0.060(2) Uani 1 2 d DS T P A 1
S2 S 0.5013(3) 0.04386(19) 0.500000 0.0500(15) Uani 0.5 2 d DS T P B 2
F3 F 0.5442(7) -0.0455(12) 0.500000 0.079(8) Uani 0.5 2 d DS T P B 2
F4 F 0.4826(7) -0.0451(7) 0.667(3) 0.099(5) Uani 0.5 1 d D . P B 2
O3 O 0.4536(8) 0.0571(14) 0.500000 0.065(7) Uani 0.5 2 d DS T P B 2
O4 O 0.5282(10) 0.0569(10) 0.678(5) 0.137(9) Uani 0.5 1 d D . P B 2
C42 C 0.5018(8) -0.0251(6) 0.500000 0.037(5) Uani 0.5 2 d DS T P B 2
S3 S 0.41722(18) 0.8110(2) 0.6716(10) 0.0475(12) Uani 0.25 1 d D U P C 3
F5 F 0.4622(5) 0.7908(6) 0.332(2) 0.091(4) Uani 0.25 1 d D U P C 3
F6 F 0.3849(6) 0.7922(8) 0.310(3) 0.117(6) Uani 0.25 1 d D U P C 3
F7 F 0.4249(7) 0.8587(5) 0.316(2) 0.096(4) Uani 0.25 1 d D U P C 3
O5 O 0.3680(3) 0.8260(6) 0.661(3) 0.081(5) Uani 0.25 1 d D U P C 3
O6 O 0.4539(5) 0.8382(6) 0.744(2) 0.062(4) Uani 0.25 1 d D U P C 3
O7 O 0.4179(7) 0.7559(5) 0.723(3) 0.079(5) Uani 0.25 1 d D U P C 3
C43 C 0.4236(6) 0.8120(7) 0.389(2) 0.072(4) Uani 0.25 1 d D U P C 3
N1 N 0.30196(16) 0.02929(17) 0.500000 0.0271(9) Uani 1 2 d S T P . .
N2 N 0.22437(15) 0.08031(16) 0.500000 0.0241(9) Uani 1 2 d S T P . .
N3 N 0.25334(14) 0.17296(17) 0.500000 0.0237(9) Uani 1 2 d S T P . .
N4 N 0.34314(15) 0.16056(17) 0.500000 0.0252(9) Uani 1 2 d S T P . .
N5 N 0.17332(17) 0.53962(19) 0.500000 0.0313(10) Uani 1 2 d S T P . .
N6 N 0.14366(15) 0.6338(2) 0.500000 0.0303(10) Uani 1 2 d S T P . .
N7 N 0.21939(16) 0.68375(17) 0.500000 0.0275(10) Uani 1 2 d S T P . .
N8 N 0.28160(15) 0.61180(16) 0.500000 0.0250(9) Uani 1 2 d S T P . .
C1 C 0.3440(2) 0.0050(2) 0.500000 0.0299(12) Uani 1 2 d S T P . .
H1 H 0.372033 0.025038 0.500000 0.036 Uiso 1 2 calc R U P . .
C2 C 0.3474(2) -0.0490(2) 0.500000 0.0356(13) Uani 1 2 d S T P . .
H2 H 0.377388 -0.065310 0.500000 0.043 Uiso 1 2 calc R U P . .
C3 C 0.3074(2) -0.0781(2) 0.500000 0.0389(14) Uani 1 2 d S T P . .
H3 H 0.309303 -0.114803 0.500000 0.047 Uiso 1 2 calc R U P . .
C4 C 0.2637(2) -0.0539(2) 0.500000 0.0360(13) Uani 1 2 d S T P . .
H4 H 0.235650 -0.073843 0.500000 0.043 Uiso 1 2 calc R U P . .
C5 C 0.2616(2) -0.0003(2) 0.500000 0.0289(11) Uani 1 2 d S T P . .
C6 C 0.21733(19) 0.0293(2) 0.500000 0.0282(11) Uani 1 2 d S T P . .
C7 C 0.1716(2) 0.0097(2) 0.500000 0.0335(13) Uani 1 2 d S T P . .
H7 H 0.165823 -0.026497 0.500000 0.040 Uiso 1 2 calc R U P . .
C8 C 0.1347(2) 0.0450(2) 0.500000 0.0364(13) Uani 1 2 d S T P . .
H8 H 0.103252 0.032495 0.500000 0.044 Uiso 1 2 calc R U P . .
C9 C 0.14266(19) 0.0981(2) 0.500000 0.0310(12) Uani 1 2 d S T P . .
H9 H 0.117070 0.121796 0.500000 0.037 Uiso 1 2 calc R U P . .
C10 C 0.18867(18) 0.1157(2) 0.500000 0.0251(11) Uani 1 2 d S T P . .
C11 C 0.20539(18) 0.1693(2) 0.500000 0.0298(12) Uani 1 2 d S T P . .
C12 C 0.1793(2) 0.2150(2) 0.500000 0.0303(12) Uani 1 2 d S T P . .
H12 H 0.145889 0.213871 0.500000 0.036 Uiso 1 2 calc R U P . .
C13 C 0.2024(2) 0.2619(2) 0.500000 0.0334(13) Uani 1 2 d S T P . .
H13 H 0.184685 0.293082 0.500000 0.040 Uiso 1 2 calc R U P . .
C14 C 0.2515(2) 0.2644(2) 0.500000 0.0310(12) Uani 1 2 d S T P . .
H14 H 0.267237 0.296837 0.500000 0.037 Uiso 1 2 calc R U P . .
C15 C 0.27694(19) 0.21823(19) 0.500000 0.0250(10) Uani 1 2 d S T P . .
C16 C 0.32835(19) 0.2112(2) 0.500000 0.0272(11) Uani 1 2 d S T P . .
C17 C 0.3597(2) 0.2521(2) 0.500000 0.0331(13) Uani 1 2 d S T P . .
H17 H 0.348506 0.286810 0.500000 0.040 Uiso 1 2 calc R U P . .
C18 C 0.4076(2) 0.2421(2) 0.500000 0.0391(14) Uani 1 2 d S T P . .
H18 H 0.429730 0.269644 0.500000 0.047 Uiso 1 2 calc R U P . .
C19 C 0.4224(2) 0.1914(3) 0.500000 0.0351(13) Uani 1 2 d S T P . .
H19 H 0.455082 0.183566 0.500000 0.042 Uiso 1 2 calc R U P . .
C20 C 0.38968(18) 0.1519(2) 0.500000 0.0289(11) Uani 1 2 d S T P . .
H20 H 0.400574 0.117081 0.500000 0.035 Uiso 1 2 calc R U P . .
C21 C 0.1912(2) 0.4912(2) 0.500000 0.0359(13) Uani 1 2 d S T P . .
H21 H 0.224322 0.486464 0.500000 0.043 Uiso 1 2 calc R U P . .
C22 C 0.1616(3) 0.4478(3) 0.500000 0.0431(15) Uani 1 2 d S T P . .
H22 H 0.174768 0.413927 0.500000 0.052 Uiso 1 2 calc R U P . .
C23 C 0.1135(2) 0.4543(3) 0.500000 0.0491(18) Uani 1 2 d S T P . .
H23 H 0.093318 0.424919 0.500000 0.059 Uiso 1 2 calc R U P . .
C24 C 0.0946(2) 0.5035(3) 0.500000 0.0417(15) Uani 1 2 d S T P . .
H24 H 0.061446 0.508553 0.500000 0.050 Uiso 1 2 calc R U P . .
C25 C 0.1250(2) 0.5456(2) 0.500000 0.0334(13) Uani 1 2 d S T P . .
C26 C 0.1078(2) 0.5990(3) 0.500000 0.0349(13) Uani 1 2 d S T P . .
C27 C 0.0613(2) 0.6180(3) 0.500000 0.0412(15) Uani 1 2 d S T P . .
H27 H 0.035283 0.594871 0.500000 0.049 Uiso 1 2 calc R U P . .
C28 C 0.0542(2) 0.6707(3) 0.500000 0.0450(16) Uani 1 2 d S T P . .
H28 H 0.022893 0.683798 0.500000 0.054 Uiso 1 2 calc R U P . .
C29 C 0.0912(2) 0.7047(3) 0.500000 0.0424(15) Uani 1 2 d S T P . .
H29 H 0.085645 0.741014 0.500000 0.051 Uiso 1 2 calc R U P . .
C30 C 0.1366(2) 0.6860(2) 0.500000 0.0321(12) Uani 1 2 d S T P . .
C31 C 0.1809(2) 0.7154(2) 0.500000 0.0316(12) Uani 1 2 d S T P . .
C32 C 0.1876(3) 0.7689(2) 0.500000 0.0390(14) Uani 1 2 d S T P . .
H32 H 0.161322 0.791748 0.500000 0.047 Uiso 1 2 calc R U P . .
C33 C 0.2322(3) 0.7880(2) 0.500000 0.0397(15) Uani 1 2 d S T P . .
H33 H 0.236798 0.824418 0.500000 0.048 Uiso 1 2 calc R U P . .
C34 C 0.2709(2) 0.7560(2) 0.500000 0.0339(13) Uani 1 2 d S T P . .
H34 H 0.301812 0.769920 0.500000 0.041 Uiso 1 2 calc R U P . .
C35 C 0.2637(2) 0.7026(2) 0.500000 0.0271(11) Uani 1 2 d S T P . .
C36 C 0.29914(19) 0.6607(2) 0.500000 0.0268(11) Uani 1 2 d S T P . .
C37 C 0.3474(2) 0.6706(3) 0.500000 0.0353(13) Uani 1 2 d S T P . .
H37 H 0.358921 0.705184 0.500000 0.042 Uiso 1 2 calc R U P . .
C38 C 0.3784(2) 0.6288(3) 0.500000 0.0406(15) Uani 1 2 d S T P . .
H38 H 0.411482 0.634394 0.500000 0.049 Uiso 1 2 calc R U P . .
C39 C 0.36027(19) 0.5789(2) 0.500000 0.0330(13) Uani 1 2 d S T P . .
H39 H 0.380709 0.549760 0.500000 0.040 Uiso 1 2 calc R U P . .
C40 C 0.31231(19) 0.5723(2) 0.500000 0.0282(11) Uani 1 2 d S T P . .
H40 H 0.300221 0.537995 0.500000 0.034 Uiso 1 2 calc R U P . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N2 1.929(4) . ?
Rh1 N3 1.931(4) . ?
Rh1 N1 2.081(4) . ?
Rh1 N4 2.082(4) . ?
Rh2 N7 1.925(4) . ?
Rh2 N6 1.932(4) . ?
Rh2 N5 2.076(5) . ?
Rh2 N8 2.085(4) . ?
S1 O1 1.424(4) . ?
S1 O2 1.433(4) 6_556 ?
S1 O2 1.433(4) . ?
S1 C41 1.789(8) . ?
F1 C41 1.339(6) . ?
F2 C41 1.341(5) . ?
S2 C42 0.492(16) 5_656 ?
S2 F4 1.164(16) 2_655 ?
S2 F4 1.164(16) 5_656 ?
S2 F3 1.30(2) 5_656 ?
S2 O3 1.397(17) . ?
S2 O4 1.412(15) 6_556 ?
S2 O4 1.412(15) . ?
S2 C42 1.782(16) . ?
S2 S2 2.267(10) 5_656 ?
F3 O3 0.30(6) 5_656 ?
F3 C42 1.317(17) . ?
F4 O4 0.44(3) 2_655 ?
F4 C42 1.307(13) . ?
O3 C42 1.51(4) 5_656 ?
O4 C42 1.64(2) 5_656 ?
C42 C42 1.30(3) 5_656 ?
S3 C43 0.430(16) 6_556 ?
S3 F6 1.044(13) 6_556 ?
S3 F7 1.255(14) 6_556 ?
S3 O6 1.339(11) . ?
S3 F5 1.379(15) 6_556 ?
S3 O5 1.453(10) . ?
S3 O7 1.460(12) . ?
S3 C43 1.818(13) . ?
S3 S3 2.198(12) 6_556 ?
F5 C43 1.280(16) . ?
F5 O6 1.34(2) 6_556 ?
F5 O7 1.59(2) 6_556 ?
F6 O5 1.01(2) 6_556 ?
F6 C43 1.312(15) . ?
F6 O7 1.34(2) 6_556 ?
F7 O6 1.05(2) 6_556 ?
F7 C43 1.296(16) . ?
O5 C43 1.652(18) 6_556 ?
O6 C43 1.387(19) 6_556 ?
O7 C43 1.626(19) 6_556 ?
C43 C43 1.42(3) 6_556 ?
N1 C1 1.350(7) . ?
N1 C5 1.377(7) . ?
N2 C6 1.333(7) . ?
N2 C10 1.365(6) . ?
N3 C15 1.348(7) . ?
N3 C11 1.365(6) . ?
N4 C20 1.341(7) . ?
N4 C16 1.374(7) . ?
N5 C21 1.350(8) . ?
N5 C25 1.380(7) . ?
N6 C26 1.358(7) . ?
N6 C30 1.364(8) . ?
N7 C35 1.349(7) . ?
N7 C31 1.366(7) . ?
N8 C40 1.342(7) . ?
N8 C36 1.357(7) . ?
C1 C2 1.397(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.363(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.472(8) . ?
C6 C7 1.394(7) . ?
C7 C8 1.387(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.464(8) . ?
C11 C12 1.393(7) . ?
C12 C13 1.377(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.472(7) . ?
C16 C17 1.382(8) . ?
C17 C18 1.384(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.400(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.462(9) . ?
C26 C27 1.411(8) . ?
C27 C28 1.375(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.470(9) . ?
C31 C32 1.396(8) . ?
C32 C33 1.360(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.480(8) . ?
C36 C37 1.396(7) . ?
C37 C38 1.393(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Rh1 N3 81.93(18) . . ?
N2 Rh1 N1 79.54(18) . . ?
N3 Rh1 N1 161.47(18) . . ?
N2 Rh1 N4 161.51(18) . . ?
N3 Rh1 N4 79.58(17) . . ?
N1 Rh1 N4 118.95(18) . . ?
N7 Rh2 N6 81.1(2) . . ?
N7 Rh2 N5 161.0(2) . . ?
N6 Rh2 N5 79.8(2) . . ?
N7 Rh2 N8 79.40(18) . . ?
N6 Rh2 N8 160.54(19) . . ?
N5 Rh2 N8 119.64(18) . . ?
O1 S1 O2 115.42(18) . 6_556 ?
O1 S1 O2 115.42(18) . . ?
O2 S1 O2 113.4(3) 6_556 . ?
O1 S1 C41 103.3(3) . . ?
O2 S1 C41 103.6(2) 6_556 . ?
O2 S1 C41 103.6(2) . . ?
F1 C41 F2 107.5(4) . . ?
F1 C41 F2 107.5(4) . 6_556 ?
F2 C41 F2 107.8(6) . 6_556 ?
F1 C41 S1 111.7(5) . . ?
F2 C41 S1 111.1(4) . . ?
F2 C41 S1 111.1(4) 6_556 . ?
C42 S2 O3 94(4) 5_656 . ?
F4 S2 O3 111.9(12) 2_655 . ?
F4 S2 O3 111.9(12) 5_656 . ?
F3 S2 O3 12(3) 5_656 . ?
C42 S2 O4 109.3(19) 5_656 . ?
F4 S2 O4 16(2) 2_655 . ?
F4 S2 O4 121.7(12) 5_656 . ?
F3 S2 O4 122.1(16) 5_656 . ?
O3 S2 O4 117.7(15) . . ?
O4 S2 O4 108(3) 6_556 . ?
C42 S2 C42 11(4) 5_656 . ?
F4 S2 C42 91.4(9) 2_655 . ?
F4 S2 C42 91.4(9) 5_656 . ?
F3 S2 C42 92.3(15) 5_656 . ?
O3 S2 C42 104.6(17) . . ?
O4 S2 C42 103.5(12) 6_556 . ?
O4 S2 C42 103.5(12) . . ?
O3 F3 C42 125(10) 5_656 . ?
S2 F3 C42 21.7(7) 5_656 . ?
O4 F4 C42 134(8) 2_655 . ?
S2 F4 C42 22.0(7) 5_656 . ?
F3 O3 S2 64(8) 5_656 . ?
F4 O4 S2 48(5) 2_655 . ?
S2 C42 F4 62.5(17) 5_656 . ?
C42 C42 F4 111.2(14) 5_656 . ?
F4 C42 F4 110(3) 6_556 . ?
S2 C42 F3 77(3) 5_656 . ?
C42 C42 F3 118(3) 5_656 . ?
F4 C42 F3 102.9(13) 6_556 . ?
F4 C42 F3 102.9(13) . . ?
S2 C42 S2 169(4) 5_656 . ?
C42 C42 S2 4.0(14) 5_656 . ?
F4 C42 S2 113.0(11) 6_556 . ?
F4 C42 S2 113.0(11) . . ?
F3 C42 S2 114.0(17) . . ?
O3 C42 S2 123.5(19) 5_656 . ?
O4 C42 S2 119.7(13) 5_656 . ?
O4 C42 S2 119.7(13) 2_655 . ?
C43 S3 O6 87(2) 6_556 . ?
F6 S3 O6 152.6(13) 6_556 . ?
F7 S3 O6 47.8(10) 6_556 . ?
C43 S3 O5 110(2) 6_556 . ?
F6 S3 O5 44.1(13) 6_556 . ?
F7 S3 O5 84.7(11) 6_556 . ?
O6 S3 O5 128.7(10) . . ?
F5 S3 O5 172.4(11) 6_556 . ?
C43 S3 O7 105(3) 6_556 . ?
F6 S3 O7 62.3(14) 6_556 . ?
F7 S3 O7 160.2(11) 6_556 . ?
O6 S3 O7 114.9(10) . . ?
F5 S3 O7 67.8(9) 6_556 . ?
O5 S3 O7 106.5(9) . . ?
C43 S3 C43 19.3(19) 6_556 . ?
F6 S3 C43 101.8(12) 6_556 . ?
F7 S3 C43 91.8(10) 6_556 . ?
O6 S3 C43 105.0(8) . . ?
F5 S3 C43 84.2(9) 6_556 . ?
O5 S3 C43 92.6(8) . . ?
O7 S3 C43 103.8(9) . . ?
O5 F6 C43 89.6(14) 6_556 . ?
S3 F6 C43 16.5(8) 6_556 . ?
O6 F7 C43 71.6(12) 6_556 . ?
S3 F7 C43 19.3(7) 6_556 . ?
F6 O5 S3 45.9(8) 6_556 . ?
F6 O5 C43 52.6(9) 6_556 6_556 ?
S3 O5 C43 14.1(6) . 6_556 ?
F7 O6 S3 62.0(9) 6_556 . ?
F5 O6 S3 62.1(8) 6_556 . ?
F7 O6 C43 62.4(10) 6_556 6_556 ?
F5 O6 C43 56.0(9) 6_556 6_556 ?
S3 O6 C43 18.0(7) . 6_556 ?
F6 O7 S3 43.5(6) 6_556 . ?
F6 O7 C43 51.4(7) 6_556 6_556 ?
S3 O7 C43 14.8(6) . 6_556 ?
F5 O7 C43 47.0(7) 6_556 6_556 ?
S3 C43 F5 94(3) 6_556 . ?
S3 C43 F7 75(3) 6_556 . ?
F5 C43 F7 105.7(14) . . ?
S3 C43 F6 44(2) 6_556 . ?
F5 C43 F6 116.1(15) . . ?
F7 C43 F6 104.3(14) . . ?
S3 C43 C43 155(2) 6_556 6_556 ?
F5 C43 C43 106.7(9) . 6_556 ?
F7 C43 C43 111.2(9) . 6_556 ?
F6 C43 C43 112.7(9) . 6_556 ?
O6 C43 C43 127.9(10) 6_556 6_556 ?
S3 C43 S3 149(3) 6_556 . ?
F5 C43 S3 111.4(12) . . ?
F7 C43 S3 112.1(12) . . ?
F6 C43 S3 107.2(11) . . ?
O6 C43 S3 132.8(14) 6_556 . ?
C43 C43 S3 5.7(6) 6_556 . ?
O7 C43 S3 114.7(13) 6_556 . ?
O5 C43 S3 95.9(13) 6_556 . ?
C1 N1 C5 118.5(5) . . ?
C1 N1 Rh1 129.3(4) . . ?
C5 N1 Rh1 112.2(3) . . ?
C6 N2 C10 123.4(5) . . ?
C6 N2 Rh1 120.6(4) . . ?
C10 N2 Rh1 116.0(3) . . ?
C15 N3 C11 123.8(5) . . ?
C15 N3 Rh1 120.1(3) . . ?
C11 N3 Rh1 116.1(4) . . ?
C20 N4 C16 117.4(5) . . ?
C20 N4 Rh1 129.9(4) . . ?
C16 N4 Rh1 112.7(3) . . ?
C21 N5 C25 118.5(5) . . ?
C21 N5 Rh2 129.4(4) . . ?
C25 N5 Rh2 112.1(4) . . ?
C26 N6 C30 123.0(5) . . ?
C26 N6 Rh2 120.2(4) . . ?
C30 N6 Rh2 116.8(4) . . ?
C35 N7 C31 122.0(5) . . ?
C35 N7 Rh2 120.7(4) . . ?
C31 N7 Rh2 117.3(4) . . ?
C40 N8 C36 117.9(5) . . ?
C40 N8 Rh2 129.4(4) . . ?
C36 N8 Rh2 112.6(3) . . ?
N1 C1 C2 121.7(5) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C6 115.0(5) . . ?
C4 C5 C6 123.7(5) . . ?
N2 C6 C7 119.8(5) . . ?
N2 C6 C5 112.6(5) . . ?
C7 C6 C5 127.5(5) . . ?
C8 C7 C6 117.8(5) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C7 C8 C9 121.7(5) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 118.5(5) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 118.8(5) . . ?
N2 C10 C11 113.1(4) . . ?
C9 C10 C11 128.1(5) . . ?
N3 C11 C12 118.2(5) . . ?
N3 C11 C10 112.9(5) . . ?
C12 C11 C10 129.0(5) . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 121.1(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
N3 C15 C14 118.9(5) . . ?
N3 C15 C16 112.7(4) . . ?
C14 C15 C16 128.3(5) . . ?
N4 C16 C17 122.1(5) . . ?
N4 C16 C15 114.9(4) . . ?
C17 C16 C15 123.0(5) . . ?
C16 C17 C18 119.3(6) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 118.6(5) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 119.9(5) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
N4 C20 C19 122.7(5) . . ?
N4 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
N5 C21 C22 121.2(6) . . ?
N5 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 119.8(7) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 119.9(6) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 118.6(6) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
N5 C25 C24 122.1(6) . . ?
N5 C25 C26 116.0(5) . . ?
C24 C25 C26 122.0(6) . . ?
N6 C26 C27 118.1(6) . . ?
N6 C26 C25 112.0(5) . . ?
C27 C26 C25 129.9(6) . . ?
C28 C27 C26 118.9(6) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C29 C28 C27 121.4(6) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 119.6(7) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
N6 C30 C29 119.1(6) . . ?
N6 C30 C31 112.6(5) . . ?
C29 C30 C31 128.3(6) . . ?
N7 C31 C32 118.9(6) . . ?
N7 C31 C30 112.1(5) . . ?
C32 C31 C30 128.9(5) . . ?
C33 C32 C31 119.0(6) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C34 121.8(5) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 118.5(6) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
N7 C35 C34 119.6(5) . . ?
N7 C35 C36 111.7(4) . . ?
C34 C35 C36 128.7(5) . . ?
N8 C36 C37 122.2(5) . . ?
N8 C36 C35 115.6(5) . . ?
C37 C36 C35 122.3(5) . . ?
C38 C37 C36 118.6(5) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C39 C38 C37 119.0(5) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C40 C39 C38 118.9(6) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
N8 C40 C39 123.4(5) . . ?
N8 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 C41 F1 180.0 . . . . ?
O2 S1 C41 F1 -59.29(16) 6_556 . . . ?
O2 S1 C41 F1 59.29(16) . . . . ?
O1 S1 C41 F2 60.0(3) . . . . ?
O2 S1 C41 F2 -179.3(3) 6_556 . . . ?
O2 S1 C41 F2 -60.7(4) . . . . ?
O1 S1 C41 F2 -60.0(3) . . . 6_556 ?
O2 S1 C41 F2 60.7(4) 6_556 . . 6_556 ?
O2 S1 C41 F2 179.3(3) . . . 6_556 ?
C42 S2 O3 F3 0.0 5_656 . . 5_656 ?
F4 S2 O3 F3 -97.6(12) 2_655 . . 5_656 ?
F4 S2 O3 F3 97.6(12) 5_656 . . 5_656 ?
O4 S2 O3 F3 114.2(17) 6_556 . . 5_656 ?
O4 S2 O3 F3 -114.2(17) . . . 5_656 ?
C42 S2 O3 F3 0.0 . . . 5_656 ?
S2 S2 O3 F3 0.0 5_656 . . 5_656 ?
F4 S2 O3 C42 -97.6(12) 2_655 . . 5_656 ?
F4 S2 O3 C42 97.6(12) 5_656 . . 5_656 ?
F3 S2 O3 C42 0.0 5_656 . . 5_656 ?
O4 S2 O3 C42 114.2(17) 6_556 . . 5_656 ?
O4 S2 O3 C42 -114.2(17) . . . 5_656 ?
C42 S2 O3 C42 0.0 . . . 5_656 ?
S2 S2 O3 C42 0.0 5_656 . . 5_656 ?
C42 S2 O4 F4 -33(9) 5_656 . . 2_655 ?
F4 S2 O4 F4 -142(8) 5_656 . . 2_655 ?
F3 S2 O4 F4 60(8) 5_656 . . 2_655 ?
O3 S2 O4 F4 73(8) . . . 2_655 ?
O4 S2 O4 F4 -151(7) 6_556 . . 2_655 ?
C42 S2 O4 F4 -42(8) . . . 2_655 ?
S2 S2 O4 F4 -40(8) 5_656 . . 2_655 ?
F4 S2 O4 C42 33(9) 2_655 . . 5_656 ?
F4 S2 O4 C42 -110(3) 5_656 . . 5_656 ?
F3 S2 O4 C42 92(4) 5_656 . . 5_656 ?
O3 S2 O4 C42 105(4) . . . 5_656 ?
O4 S2 O4 C42 -119(4) 6_556 . . 5_656 ?
C42 S2 O4 C42 -9(3) . . . 5_656 ?
S2 S2 O4 C42 -7(3) 5_656 . . 5_656 ?
O4 F4 C42 S2 -40(10) 2_655 . . 5_656 ?
O4 F4 C42 C42 126(10) 2_655 . . 5_656 ?
S2 F4 C42 C42 165(5) 5_656 . . 5_656 ?
O4 F4 C42 F4 2(11) 2_655 . . 6_556 ?
S2 F4 C42 F4 42(3) 5_656 . . 6_556 ?
O4 F4 C42 F3 -107(10) 2_655 . . . ?
S2 F4 C42 F3 -67(3) 5_656 . . . ?
O4 F4 C42 O3 -99(10) 2_655 . . 5_656 ?
S2 F4 C42 O3 -59(3) 5_656 . . 5_656 ?
O4 F4 C42 O4 2(9) 2_655 . . 5_656 ?
S2 F4 C42 O4 41(2) 5_656 . . 5_656 ?
S2 F4 C42 O4 40(10) 5_656 . . 2_655 ?
O4 F4 C42 S2 129(9) 2_655 . . . ?
S2 F4 C42 S2 169(4) 5_656 . . . ?
O3 F3 C42 S2 0.0 5_656 . . 5_656 ?
O3 F3 C42 C42 180.0 5_656 . . 5_656 ?
S2 F3 C42 C42 180.0 5_656 . . 5_656 ?
O3 F3 C42 F4 -57.2(13) 5_656 . . 6_556 ?
S2 F3 C42 F4 -57.2(13) 5_656 . . 6_556 ?
O3 F3 C42 F4 57.2(13) 5_656 . . . ?
S2 F3 C42 F4 57.2(13) 5_656 . . . ?
S2 F3 C42 O3 0.0 5_656 . . 5_656 ?
O3 F3 C42 O4 -46.3(13) 5_656 . . 5_656 ?
S2 F3 C42 O4 -46.3(13) 5_656 . . 5_656 ?
O3 F3 C42 O4 46.3(13) 5_656 . . 2_655 ?
S2 F3 C42 O4 46.3(13) 5_656 . . 2_655 ?
O3 F3 C42 S2 180.0 5_656 . . . ?
S2 F3 C42 S2 180.0 5_656 . . . ?
C42 S2 C42 S2 0.0 5_656 . . 5_656 ?
F4 S2 C42 S2 113.1(11) 2_655 . . 5_656 ?
F4 S2 C42 S2 -113.1(11) 5_656 . . 5_656 ?
F3 S2 C42 S2 0.0 5_656 . . 5_656 ?
O3 S2 C42 S2 0.0 . . . 5_656 ?
O4 S2 C42 S2 -123.8(15) 6_556 . . 5_656 ?
O4 S2 C42 S2 123.8(15) . . . 5_656 ?
F4 S2 C42 C42 113.1(11) 2_655 . . 5_656 ?
F4 S2 C42 C42 -113.1(11) 5_656 . . 5_656 ?
F3 S2 C42 C42 0.0 5_656 . . 5_656 ?
O3 S2 C42 C42 0.0 . . . 5_656 ?
O4 S2 C42 C42 -123.8(15) 6_556 . . 5_656 ?
O4 S2 C42 C42 123.8(15) . . . 5_656 ?
S2 S2 C42 C42 0.0 5_656 . . 5_656 ?
C42 S2 C42 F4 62.9(16) 5_656 . . 6_556 ?
F4 S2 C42 F4 176.0(14) 2_655 . . 6_556 ?
F4 S2 C42 F4 -50(2) 5_656 . . 6_556 ?
F3 S2 C42 F4 62.9(16) 5_656 . . 6_556 ?
O3 S2 C42 F4 62.9(16) . . . 6_556 ?
O4 S2 C42 F4 -60.9(13) 6_556 . . 6_556 ?
O4 S2 C42 F4 -173(3) . . . 6_556 ?
S2 S2 C42 F4 62.9(16) 5_656 . . 6_556 ?
C42 S2 C42 F4 -62.9(16) 5_656 . . . ?
F4 S2 C42 F4 50(2) 2_655 . . . ?
F4 S2 C42 F4 -176.0(14) 5_656 . . . ?
F3 S2 C42 F4 -62.9(16) 5_656 . . . ?
O3 S2 C42 F4 -62.9(16) . . . . ?
O4 S2 C42 F4 173(3) 6_556 . . . ?
O4 S2 C42 F4 60.9(13) . . . . ?
S2 S2 C42 F4 -62.9(16) 5_656 . . . ?
C42 S2 C42 F3 180.0 5_656 . . . ?
F4 S2 C42 F3 -66.9(11) 2_655 . . . ?
F4 S2 C42 F3 66.9(11) 5_656 . . . ?
F3 S2 C42 F3 180.0 5_656 . . . ?
O3 S2 C42 F3 180.0 . . . . ?
O4 S2 C42 F3 56.2(15) 6_556 . . . ?
O4 S2 C42 F3 -56.2(15) . . . . ?
S2 S2 C42 F3 180.0 5_656 . . . ?
C42 S2 C42 O3 180.0 5_656 . . 5_656 ?
F4 S2 C42 O3 -66.9(11) 2_655 . . 5_656 ?
F4 S2 C42 O3 66.9(11) 5_656 . . 5_656 ?
F3 S2 C42 O3 180.0 5_656 . . 5_656 ?
O3 S2 C42 O3 180.0 . . . 5_656 ?
O4 S2 C42 O3 56.2(15) 6_556 . . 5_656 ?
O4 S2 C42 O3 -56.2(15) . . . 5_656 ?
S2 S2 C42 O3 180.0 5_656 . . 5_656 ?
C42 S2 C42 O4 53.2(16) 5_656 . . 5_656 ?
F4 S2 C42 O4 166(3) 2_655 . . 5_656 ?
F4 S2 C42 O4 -59.9(11) 5_656 . . 5_656 ?
F3 S2 C42 O4 53.2(16) 5_656 . . 5_656 ?
O3 S2 C42 O4 53.2(16) . . . 5_656 ?
O4 S2 C42 O4 -71(3) 6_556 . . 5_656 ?
O4 S2 C42 O4 177.0(11) . . . 5_656 ?
S2 S2 C42 O4 53.2(16) 5_656 . . 5_656 ?
C42 S2 C42 O4 -53.2(16) 5_656 . . 2_655 ?
F4 S2 C42 O4 59.9(11) 2_655 . . 2_655 ?
F4 S2 C42 O4 -166(3) 5_656 . . 2_655 ?
F3 S2 C42 O4 -53.2(16) 5_656 . . 2_655 ?
O3 S2 C42 O4 -53.2(16) . . . 2_655 ?
O4 S2 C42 O4 -177.0(11) 6_556 . . 2_655 ?
O4 S2 C42 O4 71(3) . . . 2_655 ?
S2 S2 C42 O4 -53.2(16) 5_656 . . 2_655 ?
C43 S3 O5 F6 113(3) 6_556 . . 6_556 ?
F7 S3 O5 F6 -164(2) 6_556 . . 6_556 ?
O6 S3 O5 F6 -144.0(19) . . . 6_556 ?
O7 S3 O5 F6 -0.8(19) . . . 6_556 ?
C43 S3 O5 F6 104.3(18) . . . 6_556 ?
S3 S3 O5 F6 102.0(17) 6_556 . . 6_556 ?
F6 S3 O5 C43 -113(3) 6_556 . . 6_556 ?
F7 S3 O5 C43 83(3) 6_556 . . 6_556 ?
O6 S3 O5 C43 104(3) . . . 6_556 ?
O7 S3 O5 C43 -113(3) . . . 6_556 ?
C43 S3 O5 C43 -8(2) . . . 6_556 ?
S3 S3 O5 C43 -10(3) 6_556 . . 6_556 ?
C43 S3 O6 F7 86(3) 6_556 . . 6_556 ?
F6 S3 O6 F7 -91(3) 6_556 . . 6_556 ?
F5 S3 O6 F7 151.9(17) 6_556 . . 6_556 ?
O5 S3 O6 F7 -27.6(17) . . . 6_556 ?
O7 S3 O6 F7 -168.2(14) . . . 6_556 ?
C43 S3 O6 F7 78.5(14) . . . 6_556 ?
S3 S3 O6 F7 75.9(13) 6_556 . . 6_556 ?
C43 S3 O6 F5 -65(3) 6_556 . . 6_556 ?
F6 S3 O6 F5 117(3) 6_556 . . 6_556 ?
F7 S3 O6 F5 -151.9(17) 6_556 . . 6_556 ?
O5 S3 O6 F5 -179.5(13) . . . 6_556 ?
O7 S3 O6 F5 39.9(12) . . . 6_556 ?
C43 S3 O6 F5 -73.4(11) . . . 6_556 ?
S3 S3 O6 F5 -76.0(9) 6_556 . . 6_556 ?
F6 S3 O6 C43 -177(5) 6_556 . . 6_556 ?
F7 S3 O6 C43 -86(3) 6_556 . . 6_556 ?
F5 S3 O6 C43 65(3) 6_556 . . 6_556 ?
O5 S3 O6 C43 -114(3) . . . 6_556 ?
O7 S3 O6 C43 105(3) . . . 6_556 ?
C43 S3 O6 C43 -8(2) . . . 6_556 ?
S3 S3 O6 C43 -11(3) 6_556 . . 6_556 ?
C43 S3 O7 F6 -116(3) 6_556 . . 6_556 ?
F7 S3 O7 F6 123(4) 6_556 . . 6_556 ?
O6 S3 O7 F6 149.6(15) . . . 6_556 ?
F5 S3 O7 F6 -174.0(15) 6_556 . . 6_556 ?
O5 S3 O7 F6 0.7(15) . . . 6_556 ?
C43 S3 O7 F6 -96.3(14) . . . 6_556 ?
S3 S3 O7 F6 -90.5(12) 6_556 . . 6_556 ?
C43 S3 O7 F5 58(3) 6_556 . . 6_556 ?
F6 S3 O7 F5 174.0(15) 6_556 . . 6_556 ?
F7 S3 O7 F5 -63(3) 6_556 . . 6_556 ?
O6 S3 O7 F5 -36.4(12) . . . 6_556 ?
O5 S3 O7 F5 174.7(12) . . . 6_556 ?
C43 S3 O7 F5 77.7(10) . . . 6_556 ?
S3 S3 O7 F5 83.6(8) 6_556 . . 6_556 ?
F6 S3 O7 C43 116(3) 6_556 . . 6_556 ?
F7 S3 O7 C43 -121(5) 6_556 . . 6_556 ?
O6 S3 O7 C43 -94(3) . . . 6_556 ?
F5 S3 O7 C43 -58(3) 6_556 . . 6_556 ?
O5 S3 O7 C43 117(2) . . . 6_556 ?
C43 S3 O7 C43 20(2) . . . 6_556 ?
S3 S3 O7 C43 26(3) 6_556 . . 6_556 ?
O6 F5 C43 S3 69(3) 6_556 . . 6_556 ?
O7 F5 C43 S3 -54(2) 6_556 . . 6_556 ?
O6 F5 C43 F7 -6.1(13) 6_556 . . . ?
S3 F5 C43 F7 -76(3) 6_556 . . . ?
O7 F5 C43 F7 -129.9(14) 6_556 . . . ?
O6 F5 C43 F6 108.9(16) 6_556 . . . ?
S3 F5 C43 F6 39(2) 6_556 . . . ?
O7 F5 C43 F6 -14.8(13) 6_556 . . . ?
S3 F5 C43 O6 -69(3) 6_556 . . 6_556 ?
O7 F5 C43 O6 -123.7(14) 6_556 . . 6_556 ?
O6 F5 C43 C43 -124.6(10) 6_556 . . 6_556 ?
S3 F5 C43 C43 166(3) 6_556 . . 6_556 ?
O7 F5 C43 C43 111.7(9) 6_556 . . 6_556 ?
O6 F5 C43 O7 123.7(14) 6_556 . . 6_556 ?
S3 F5 C43 O7 54(2) 6_556 . . 6_556 ?
O6 F5 C43 O5 82(3) 6_556 . . 6_556 ?
S3 F5 C43 O5 12.7(19) 6_556 . . 6_556 ?
O7 F5 C43 O5 -42(3) 6_556 . . 6_556 ?
O6 F5 C43 S3 -128.1(15) 6_556 . . . ?
S3 F5 C43 S3 162(4) 6_556 . . . ?
O7 F5 C43 S3 108.2(14) 6_556 . . . ?
O6 F7 C43 S3 -83(3) 6_556 . . 6_556 ?
O6 F7 C43 F5 7.4(15) 6_556 . . . ?
S3 F7 C43 F5 90(3) 6_556 . . . ?
O6 F7 C43 F6 -115.5(18) 6_556 . . . ?
S3 F7 C43 F6 -33(2) 6_556 . . . ?
S3 F7 C43 O6 83(3) 6_556 . . 6_556 ?
O6 F7 C43 C43 122.8(13) 6_556 . . 6_556 ?
S3 F7 C43 C43 -154(3) 6_556 . . 6_556 ?
O6 F7 C43 O7 -63(2) 6_556 . . 6_556 ?
S3 F7 C43 O7 20.1(18) 6_556 . . 6_556 ?
O6 F7 C43 O5 -140.5(16) 6_556 . . 6_556 ?
S3 F7 C43 O5 -58(2) 6_556 . . 6_556 ?
O6 F7 C43 S3 128.9(16) 6_556 . . . ?
S3 F7 C43 S3 -148(3) 6_556 . . . ?
O5 F6 C43 S3 -91(3) 6_556 . . 6_556 ?
O7 F6 C43 S3 83(4) 6_556 . . 6_556 ?
O5 F6 C43 F5 -158(2) 6_556 . . . ?
S3 F6 C43 F5 -67(3) 6_556 . . . ?
O7 F6 C43 F5 16.8(15) 6_556 . . . ?
O5 F6 C43 F7 -41.9(18) 6_556 . . . ?
S3 F6 C43 F7 49(3) 6_556 . . . ?
O7 F6 C43 F7 132.6(15) 6_556 . . . ?
O5 F6 C43 O6 -89(2) 6_556 . . 6_556 ?
S3 F6 C43 O6 2(3) 6_556 . . 6_556 ?
O7 F6 C43 O6 85.1(17) 6_556 . . 6_556 ?
O5 F6 C43 C43 78.8(17) 6_556 . . 6_556 ?
S3 F6 C43 C43 170(4) 6_556 . . 6_556 ?
O7 F6 C43 C43 -106.6(12) 6_556 . . 6_556 ?
O5 F6 C43 O7 -175(2) 6_556 . . 6_556 ?
S3 F6 C43 O7 -83(4) 6_556 . . 6_556 ?
S3 F6 C43 O5 91(3) 6_556 . . 6_556 ?
O7 F6 C43 O5 175(2) 6_556 . . 6_556 ?
O5 F6 C43 S3 77(2) 6_556 . . . ?
S3 F6 C43 S3 168(4) 6_556 . . . ?
O7 F6 C43 S3 -108.4(15) 6_556 . . . ?
C43 S3 C43 S3 179.98(8) 6_556 . . 6_556 ?
F6 S3 C43 S3 20(7) 6_556 . . 6_556 ?
F7 S3 C43 S3 -109(6) 6_556 . . 6_556 ?
O6 S3 C43 S3 -155(6) . . . 6_556 ?
F5 S3 C43 S3 149(6) 6_556 . . 6_556 ?
O5 S3 C43 S3 -24(7) . . . 6_556 ?
O7 S3 C43 S3 84(7) . . . 6_556 ?
C43 S3 C43 F5 36(7) 6_556 . . . ?
F6 S3 C43 F5 -124.2(16) 6_556 . . . ?
F7 S3 C43 F5 107.4(14) 6_556 . . . ?
O6 S3 C43 F5 60.9(16) . . . . ?
F5 S3 C43 F5 5.3(11) 6_556 . . . ?
O5 S3 C43 F5 -167.8(13) . . . . ?
O7 S3 C43 F5 -60.1(15) . . . . ?
S3 S3 C43 F5 -144(7) 6_556 . . . ?
C43 S3 C43 F7 -82(7) 6_556 . . . ?
F6 S3 C43 F7 117.6(16) 6_556 . . . ?
F7 S3 C43 F7 -10.7(12) 6_556 . . . ?
O6 S3 C43 F7 -57.3(15) . . . . ?
F5 S3 C43 F7 -112.9(14) 6_556 . . . ?
O5 S3 C43 F7 74.1(14) . . . . ?
O7 S3 C43 F7 -178.3(13) . . . . ?
S3 S3 C43 F7 98(7) 6_556 . . . ?
C43 S3 C43 F6 164(6) 6_556 . . . ?
F6 S3 C43 F6 3.8(14) 6_556 . . . ?
F7 S3 C43 F6 -124.6(15) 6_556 . . . ?
O6 S3 C43 F6 -171.2(14) . . . . ?
F5 S3 C43 F6 133.3(14) 6_556 . . . ?
O5 S3 C43 F6 -39.8(15) . . . . ?
O7 S3 C43 F6 67.8(15) . . . . ?
S3 S3 C43 F6 -16(6) 6_556 . . . ?
C43 S3 C43 O6 -32(8) 6_556 . . 6_556 ?
F6 S3 C43 O6 167.5(19) 6_556 . . 6_556 ?
F7 S3 C43 O6 39(2) 6_556 . . 6_556 ?
O6 S3 C43 O6 -7.4(19) . . . 6_556 ?
F5 S3 C43 O6 -63(2) 6_556 . . 6_556 ?
O5 S3 C43 O6 123.9(18) . . . 6_556 ?
O7 S3 C43 O6 -128.4(19) . . . 6_556 ?
S3 S3 C43 O6 148(8) 6_556 . . 6_556 ?
F6 S3 C43 C43 -160(7) 6_556 . . 6_556 ?
F7 S3 C43 C43 71(6) 6_556 . . 6_556 ?
O6 S3 C43 C43 25(6) . . . 6_556 ?
F5 S3 C43 C43 -31(6) 6_556 . . 6_556 ?
O5 S3 C43 C43 156(7) . . . 6_556 ?
O7 S3 C43 C43 -96(7) . . . 6_556 ?
S3 S3 C43 C43 -179.98(8) 6_556 . . 6_556 ?
C43 S3 C43 O7 107(6) 6_556 . . 6_556 ?
F6 S3 C43 O7 -52.9(19) 6_556 . . 6_556 ?
F7 S3 C43 O7 178.7(13) 6_556 . . 6_556 ?
O6 S3 C43 O7 132.1(13) . . . 6_556 ?
F5 S3 C43 O7 76.5(13) 6_556 . . 6_556 ?
O5 S3 C43 O7 -96.5(14) . . . 6_556 ?
O7 S3 C43 O7 11.1(12) . . . 6_556 ?
S3 S3 C43 O7 -73(6) 6_556 . . 6_556 ?
C43 S3 C43 O5 -159(6) 6_556 . . 6_556 ?
F6 S3 C43 O5 40.7(16) 6_556 . . 6_556 ?
F7 S3 C43 O5 -87.7(12) 6_556 . . 6_556 ?
O6 S3 C43 O5 -134.2(10) . . . 6_556 ?
F5 S3 C43 O5 170.2(10) 6_556 . . 6_556 ?
O5 S3 C43 O5 -2.9(8) . . . 6_556 ?
O7 S3 C43 O5 104.7(11) . . . 6_556 ?
S3 S3 C43 O5 21(6) 6_556 . . 6_556 ?
C5 N1 C1 C2 0.0 . . . . ?
Rh1 N1 C1 C2 180.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Rh1 N1 C5 C4 180.0 . . . . ?
C1 N1 C5 C6 180.0 . . . . ?
Rh1 N1 C5 C6 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3 C4 C5 C6 180.0 . . . . ?
C10 N2 C6 C7 0.0 . . . . ?
Rh1 N2 C6 C7 180.0 . . . . ?
C10 N2 C6 C5 180.0 . . . . ?
Rh1 N2 C6 C5 0.0 . . . . ?
N1 C5 C6 N2 0.0 . . . . ?
C4 C5 C6 N2 180.0 . . . . ?
N1 C5 C6 C7 180.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
N2 C6 C7 C8 0.0 . . . . ?
C5 C6 C7 C8 180.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C6 N2 C10 C9 0.0 . . . . ?
Rh1 N2 C10 C9 180.0 . . . . ?
C6 N2 C10 C11 180.0 . . . . ?
Rh1 N2 C10 C11 0.0 . . . . ?
C8 C9 C10 N2 0.0 . . . . ?
C8 C9 C10 C11 180.0 . . . . ?
C15 N3 C11 C12 0.0 . . . . ?
Rh1 N3 C11 C12 180.0 . . . . ?
C15 N3 C11 C10 180.0 . . . . ?
Rh1 N3 C11 C10 0.0 . . . . ?
N2 C10 C11 N3 0.0 . . . . ?
C9 C10 C11 N3 180.0 . . . . ?
N2 C10 C11 C12 180.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
N3 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C13 180.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C11 N3 C15 C14 0.0 . . . . ?
Rh1 N3 C15 C14 180.0 . . . . ?
C11 N3 C15 C16 180.0 . . . . ?
Rh1 N3 C15 C16 0.0 . . . . ?
C13 C14 C15 N3 0.0 . . . . ?
C13 C14 C15 C16 180.0 . . . . ?
C20 N4 C16 C17 0.0 . . . . ?
Rh1 N4 C16 C17 180.0 . . . . ?
C20 N4 C16 C15 180.0 . . . . ?
Rh1 N4 C16 C15 0.0 . . . . ?
N3 C15 C16 N4 0.0 . . . . ?
C14 C15 C16 N4 180.0 . . . . ?
N3 C15 C16 C17 180.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
N4 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C18 180.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C16 N4 C20 C19 0.0 . . . . ?
Rh1 N4 C20 C19 180.0 . . . . ?
C18 C19 C20 N4 0.0 . . . . ?
C25 N5 C21 C22 0.0 . . . . ?
Rh2 N5 C21 C22 180.0 . . . . ?
N5 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C21 N5 C25 C24 0.0 . . . . ?
Rh2 N5 C25 C24 180.0 . . . . ?
C21 N5 C25 C26 180.0 . . . . ?
Rh2 N5 C25 C26 0.0 . . . . ?
C23 C24 C25 N5 0.0 . . . . ?
C23 C24 C25 C26 180.0 . . . . ?
C30 N6 C26 C27 0.0 . . . . ?
Rh2 N6 C26 C27 180.0 . . . . ?
C30 N6 C26 C25 180.0 . . . . ?
Rh2 N6 C26 C25 0.0 . . . . ?
N5 C25 C26 N6 0.0 . . . . ?
C24 C25 C26 N6 180.0 . . . . ?
N5 C25 C26 C27 180.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
N6 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C28 180.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C26 N6 C30 C29 0.0 . . . . ?
Rh2 N6 C30 C29 180.0 . . . . ?
C26 N6 C30 C31 180.0 . . . . ?
Rh2 N6 C30 C31 0.0 . . . . ?
C28 C29 C30 N6 0.0 . . . . ?
C28 C29 C30 C31 180.0 . . . . ?
C35 N7 C31 C32 0.0 . . . . ?
Rh2 N7 C31 C32 180.0 . . . . ?
C35 N7 C31 C30 180.0 . . . . ?
Rh2 N7 C31 C30 0.0 . . . . ?
N6 C30 C31 N7 0.0 . . . . ?
C29 C30 C31 N7 180.0 . . . . ?
N6 C30 C31 C32 180.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
N7 C31 C32 C33 0.0 . . . . ?
C30 C31 C32 C33 180.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C31 N7 C35 C34 0.0 . . . . ?
Rh2 N7 C35 C34 180.0 . . . . ?
C31 N7 C35 C36 180.0 . . . . ?
Rh2 N7 C35 C36 0.0 . . . . ?
C33 C34 C35 N7 0.0 . . . . ?
C33 C34 C35 C36 180.0 . . . . ?
C40 N8 C36 C37 0.0 . . . . ?
Rh2 N8 C36 C37 180.0 . . . . ?
C40 N8 C36 C35 180.0 . . . . ?
Rh2 N8 C36 C35 0.0 . . . . ?
N7 C35 C36 N8 0.0 . . . . ?
C34 C35 C36 N8 180.0 . . . . ?
N7 C35 C36 C37 180.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
N8 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C38 180.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C36 N8 C40 C39 0.0 . . . . ?
Rh2 N8 C40 C39 180.0 . . . . ?
C38 C39 C40 N8 0.0 . . . . ?


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





#==============================================================================
#     End of CIF
#==============================================================================
