# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2154928'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;university of Washington
United States of America
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;

_audit_creation_date             2020-02-12T12:18:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C21 H28 Cl2 N2 Ru S'
_chemical_formula_sum            'C21 H28 Cl2 N2 Ru S'
_chemical_formula_weight         512.48

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/a
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   12.5100(2)
_cell_length_b                   14.7339(3)
_cell_length_c                   12.8760(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.9790(10)
_cell_angle_gamma                90
_cell_volume                     2244.30(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5404
_cell_measurement_theta_min      2
_cell_measurement_theta_max      20
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack 2008'
_exptl_absorpt_correction_T_min  -0.189
_exptl_absorpt_correction_T_max  0.167
_shelx_estimated_absorpt_T_min   0.599
_shelx_estimated_absorpt_T_max   0.86

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.01145
_diffrn_orient_matrix_ub_12      -0.027189
_diffrn_orient_matrix_ub_13      -0.073996
_diffrn_orient_matrix_ub_21      -0.083603
_diffrn_orient_matrix_ub_22      0
_diffrn_orient_matrix_ub_23      -0.014936
_diffrn_orient_matrix_ub_31      -0.005006
_diffrn_orient_matrix_ub_32      0.062187
_diffrn_orient_matrix_ub_33      -0.032352
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_number            9829
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             5512
_reflns_number_gt                4056
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5512
_refine_ls_number_parameters     247
_refine_ls_number_restraints     6
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.408
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.142

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.5467(3) 0.4230(2) 0.8370(3) 0.0165(7) Uani 1 1 d . . . . .
C2 C 0.6271(3) 0.3523(2) 0.8851(3) 0.0164(7) Uani 1 1 d . . . . .
H2 H 0.7051 0.3671 0.9136 0.02 Uiso 1 1 calc R U . . .
C3 C 0.5938(3) 0.2630(2) 0.8909(3) 0.0171(7) Uani 1 1 d . . . . .
H3 H 0.6494 0.2181 0.9224 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4760(3) 0.2373(3) 0.8498(3) 0.0176(7) Uani 1 1 d . . . . .
C5 C 0.3992(3) 0.3064(2) 0.8042(3) 0.0157(7) Uani 1 1 d . U . . .
H5 H 0.3212 0.2914 0.7763 0.019 Uiso 1 1 calc R U . . .
C6 C 0.4311(3) 0.3975(3) 0.7971(3) 0.0169(7) Uani 1 1 d . . . . .
H6 H 0.3749 0.442 0.7655 0.02 Uiso 1 1 calc R U . . .
C7 C 0.5883(3) 0.5188(2) 0.8308(3) 0.0199(8) Uani 1 1 d . . . . .
H7 H 0.6629 0.5144 0.8182 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6080(4) 0.5658(3) 0.9416(3) 0.0264(9) Uani 1 1 d . . . . .
H8A H 0.5354 0.5745 0.9539 0.04 Uiso 1 1 calc R U . . .
H8B H 0.6437 0.625 0.9412 0.04 Uiso 1 1 calc R U . . .
H8C H 0.6574 0.5282 1.0004 0.04 Uiso 1 1 calc R U . . .
C9 C 0.5099(3) 0.5753(3) 0.7382(3) 0.0242(8) Uani 1 1 d . . . . .
H9A H 0.4945 0.5426 0.6685 0.036 Uiso 1 1 calc R U . . .
H9B H 0.546 0.6335 0.7337 0.036 Uiso 1 1 calc R U . . .
H9C H 0.4387 0.5861 0.7526 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4422(3) 0.1405(3) 0.8514(3) 0.0231(8) Uani 1 1 d . . . . .
H10A H 0.4494 0.1228 0.9268 0.035 Uiso 1 1 calc R U . . .
H10B H 0.4914 0.1021 0.8242 0.035 Uiso 1 1 calc R U . . .
H10C H 0.3635 0.1328 0.8043 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3243(3) 0.2388(2) 0.5378(3) 0.0158(7) Uani 1 1 d . . . . .
H11 H 0.3376 0.187 0.5842 0.019 Uiso 1 1 calc R U . . .
C12 C 0.2318(3) 0.2382(2) 0.4429(3) 0.0164(7) Uani 1 1 d . . . . .
H12 H 0.1825 0.1874 0.4254 0.02 Uiso 1 1 calc R U . . .
C13 C 0.2119(3) 0.3131(2) 0.3733(3) 0.0137(7) Uani 1 1 d . . . . .
C14 C 0.2856(3) 0.3862(2) 0.4034(3) 0.0168(7) Uani 1 1 d . . . . .
H14 H 0.2746 0.4384 0.3578 0.02 Uiso 1 1 calc R U . . .
C15 C 0.3752(3) 0.3822(2) 0.5003(3) 0.0170(7) Uani 1 1 d . . . . .
H15 H 0.4242 0.4331 0.5205 0.02 Uiso 1 1 calc R U . . .
C16 C 0.1174(3) 0.3157(2) 0.2667(3) 0.0149(7) Uani 1 1 d . . . . .
C17 C -0.0168(3) 0.3286(3) 0.3714(3) 0.0200(8) Uani 1 1 d . . . . .
H17A H 0.0522 0.3234 0.4362 0.024 Uiso 1 1 calc R U . . .
H17B H -0.0707 0.2811 0.3768 0.024 Uiso 1 1 calc R U . . .
C18 C -0.0698(3) 0.4225(3) 0.3691(3) 0.0260(9) Uani 1 1 d . . . . .
H18A H -0.0939 0.4299 0.4345 0.031 Uiso 1 1 calc R U . . .
H18B H -0.0128 0.4698 0.3715 0.031 Uiso 1 1 calc R U . . .
C19 C -0.1713(3) 0.4344(3) 0.2656(4) 0.0329(10) Uani 1 1 d . . . . .
H19A H -0.1993 0.4975 0.2619 0.039 Uiso 1 1 calc R U . . .
H19B H -0.2328 0.3933 0.2688 0.039 Uiso 1 1 calc R U . . .
C20 C -0.1407(4) 0.4136(3) 0.1625(3) 0.0319(10) Uani 1 1 d . . . . .
H20A H -0.0877 0.4603 0.1531 0.038 Uiso 1 1 calc R U . . .
H20B H -0.2098 0.4156 0.0973 0.038 Uiso 1 1 calc R U . . .
C21 C -0.0860(3) 0.3200(3) 0.1709(3) 0.0201(8) Uani 1 1 d . . . . .
H21A H -0.1413 0.2725 0.1729 0.024 Uiso 1 1 calc R U . . .
H21B H -0.0622 0.309 0.1058 0.024 Uiso 1 1 calc R U . . .
N1 N 0.3966(2) 0.30948(19) 0.5677(2) 0.0127(5) Uani 1 1 d . . . . .
N2 N 0.0119(2) 0.3155(2) 0.2705(2) 0.0155(6) Uani 1 1 d . . . . .
S1 S 0.15250(8) 0.31756(8) 0.15193(7) 0.0297(2) Uani 1 1 d . . . . .
Cl1 Cl 0.58753(7) 0.16920(6) 0.66352(7) 0.01828(18) Uani 1 1 d . . . . .
Cl2 Cl 0.64146(7) 0.38674(6) 0.63336(7) 0.01685(18) Uani 1 1 d . . . . .
Ru1 Ru 0.52546(2) 0.30888(2) 0.72198(2) 0.01255(8) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C6 1.419(5) . ?
C1 C2 1.441(5) . ?
C1 C7 1.514(5) . ?
C1 Ru1 2.200(3) . ?
C2 C3 1.388(5) . ?
C2 Ru1 2.167(3) . ?
C2 H2 0.95 . ?
C3 C4 1.445(5) . ?
C3 Ru1 2.169(3) . ?
C3 H3 0.95 . ?
C4 C5 1.391(5) . ?
C4 C10 1.490(5) . ?
C4 Ru1 2.206(3) . ?
C5 C6 1.412(5) . ?
C5 Ru1 2.169(3) . ?
C5 H5 0.95 . ?
C6 Ru1 2.186(3) . ?
C6 H6 0.95 . ?
C7 C9 1.522(5) . ?
C7 C8 1.532(5) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N1 1.350(4) . ?
C11 C12 1.383(5) . ?
C11 H11 0.95 . ?
C12 C13 1.391(5) . ?
C12 H12 0.95 . ?
C13 C14 1.389(5) . ?
C13 C16 1.493(5) . ?
C14 C15 1.380(5) . ?
C14 H14 0.95 . ?
C15 N1 1.350(4) . ?
C15 H15 0.95 . ?
C16 N2 1.335(4) . ?
C16 S1 1.674(3) . ?
C17 N2 1.469(4) . ?
C17 C18 1.530(5) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.523(5) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.527(6) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.528(5) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 N2 1.459(4) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
N1 Ru1 2.113(3) . ?
Cl1 Ru1 2.4053(9) . ?
Cl2 Ru1 2.4085(9) . ?

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
C6 C1 C2 116.8(3) . . ?
C6 C1 C7 123.7(3) . . ?
C2 C1 C7 119.5(3) . . ?
C6 C1 Ru1 70.6(2) . . ?
C2 C1 Ru1 69.53(19) . . ?
C7 C1 Ru1 130.2(2) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 Ru1 71.4(2) . . ?
C1 C2 Ru1 71.96(19) . . ?
C3 C2 H2 119 . . ?
C1 C2 H2 119 . . ?
Ru1 C2 H2 130.4 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 Ru1 71.25(19) . . ?
C4 C3 Ru1 72.08(19) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
Ru1 C3 H3 129.8 . . ?
C5 C4 C3 116.4(3) . . ?
C5 C4 C10 123.1(3) . . ?
C3 C4 C10 120.4(3) . . ?
C5 C4 Ru1 70.02(19) . . ?
C3 C4 Ru1 69.36(19) . . ?
C10 C4 Ru1 128.2(2) . . ?
C4 C5 C6 123.5(3) . . ?
C4 C5 Ru1 72.91(19) . . ?
C6 C5 Ru1 71.75(19) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
Ru1 C5 H5 129.9 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 Ru1 70.40(19) . . ?
C1 C6 Ru1 71.64(19) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
Ru1 C6 H6 130.8 . . ?
C1 C7 C9 114.0(3) . . ?
C1 C7 C8 109.1(3) . . ?
C9 C7 C8 110.5(3) . . ?
C1 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 123.2(3) . . ?
N1 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 118.2(3) . . ?
C14 C13 C16 119.5(3) . . ?
C12 C13 C16 122.3(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N1 C15 C14 123.2(3) . . ?
N1 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N2 C16 C13 117.6(3) . . ?
N2 C16 S1 125.3(3) . . ?
C13 C16 S1 117.1(2) . . ?
N2 C17 C18 109.3(3) . . ?
N2 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N2 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 C17 110.7(3) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 111.3(3) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108 . . ?
C19 C20 C21 110.7(3) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N2 C21 C20 109.3(3) . . ?
N2 C21 H21A 109.8 . . ?
C20 C21 H21A 109.8 . . ?
N2 C21 H21B 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C15 N1 C11 117.0(3) . . ?
C15 N1 Ru1 122.6(2) . . ?
C11 N1 Ru1 120.0(2) . . ?
C16 N2 C21 121.7(3) . . ?
C16 N2 C17 124.1(3) . . ?
C21 N2 C17 113.2(3) . . ?
N1 Ru1 C2 159.66(12) . . ?
N1 Ru1 C5 90.29(12) . . ?
C2 Ru1 C5 79.79(13) . . ?
N1 Ru1 C3 151.08(12) . . ?
C2 Ru1 C3 37.35(14) . . ?
C5 Ru1 C3 67.51(13) . . ?
N1 Ru1 C6 93.27(11) . . ?
C2 Ru1 C6 68.03(13) . . ?
C5 Ru1 C6 37.84(14) . . ?
C3 Ru1 C6 80.55(13) . . ?
N1 Ru1 C1 121.23(12) . . ?
C2 Ru1 C1 38.52(13) . . ?
C5 Ru1 C1 68.40(13) . . ?
C3 Ru1 C1 68.96(13) . . ?
C6 Ru1 C1 37.76(13) . . ?
N1 Ru1 C4 112.96(12) . . ?
C2 Ru1 C4 68.70(13) . . ?
C5 Ru1 C4 37.07(13) . . ?
C3 Ru1 C4 38.56(13) . . ?
C6 Ru1 C4 68.43(14) . . ?
C1 Ru1 C4 82.23(13) . . ?
N1 Ru1 Cl1 86.25(8) . . ?
C2 Ru1 Cl1 114.10(10) . . ?
C5 Ru1 Cl1 119.91(10) . . ?
C3 Ru1 Cl1 89.15(10) . . ?
C6 Ru1 Cl1 157.75(10) . . ?
C1 Ru1 Cl1 152.18(9) . . ?
C4 Ru1 Cl1 91.26(10) . . ?
N1 Ru1 Cl2 86.88(8) . . ?
C2 Ru1 Cl2 93.71(10) . . ?
C5 Ru1 Cl2 152.37(10) . . ?
C3 Ru1 Cl2 121.44(10) . . ?
C6 Ru1 Cl2 114.86(10) . . ?
C1 Ru1 Cl2 89.74(9) . . ?
C4 Ru1 Cl2 160.00(10) . . ?
Cl1 Ru1 Cl2 87.35(3) . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2154931'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;university of Washington
United States of America
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;

_audit_creation_date             2020-02-21T10:31:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C21 H29 Cl2 N2 Rh1 S1'
_chemical_formula_sum            'C21 H29 Cl2 N2 Rh S'
_chemical_formula_weight         515.33

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6547(6)
_cell_length_b                   21.2189(15)
_cell_length_c                   12.3191(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.337(4)
_cell_angle_gamma                90
_cell_volume                     2232.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9616
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.33
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.888

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.09477
_diffrn_orient_matrix_ub_12      0.007692
_diffrn_orient_matrix_ub_13      -0.056602
_diffrn_orient_matrix_ub_21      -0.045831
_diffrn_orient_matrix_ub_22      0.026692
_diffrn_orient_matrix_ub_23      0.053651
_diffrn_orient_matrix_ub_31      0.05128
_diffrn_orient_matrix_ub_32      0.038071
_diffrn_orient_matrix_ub_33      -0.026178
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_number            11027
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.919
_diffrn_reflns_theta_max         28.441
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             5611
_reflns_number_gt                5109
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0136P)²+7.1938P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5611
_refine_ls_number_parameters     286
_refine_ls_number_restraints     12
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.102
_refine_diff_density_min         -1.644
_refine_diff_density_rms         0.096

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.3417(3) 0.59155(15) 0.0622(2) 0.0240(5) Uani 1 1 d . . . . .
C2 C 0.4836(3) 0.56023(14) 0.1057(2) 0.0233(5) Uani 1 1 d . . . . .
C3 C 0.6081(3) 0.58825(14) 0.0564(2) 0.0243(5) Uani 1 1 d . . . . .
C4 C 0.5388(3) 0.63522(14) -0.0211(2) 0.0246(6) Uani 1 1 d . . . . .
C5 C 0.3747(3) 0.63806(14) -0.0161(2) 0.0260(6) Uani 1 1 d . . . . .
C6 C 0.1816(4) 0.5792(2) 0.0887(3) 0.0422(9) Uani 1 1 d . . . . .
H6A H 0.1881 0.5468 0.146 0.063 Uiso 1 1 calc R U . . .
H6B H 0.1128 0.5644 0.0224 0.063 Uiso 1 1 calc R U . . .
H6C H 0.1392 0.6181 0.1149 0.063 Uiso 1 1 calc R U . . .
C7 C 0.5029(4) 0.50765(16) 0.1871(3) 0.0387(8) Uani 1 1 d . . . . .
H7A H 0.5693 0.5216 0.255 0.058 Uiso 1 1 calc R U . . .
H7B H 0.552 0.4716 0.1565 0.058 Uiso 1 1 calc R U . . .
H7C H 0.4001 0.4952 0.2035 0.058 Uiso 1 1 calc R U . . .
C8 C 0.7756(4) 0.56884(18) 0.0742(4) 0.0458(9) Uani 1 1 d . . . . .
H8A H 0.7902 0.5348 0.0231 0.069 Uiso 1 1 calc R U . . .
H8B H 0.8059 0.554 0.15 0.069 Uiso 1 1 calc R U . . .
H8C H 0.8409 0.6049 0.0613 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6219(5) 0.67417(17) -0.0951(3) 0.0389(8) Uani 1 1 d . . . . .
H9A H 0.6305 0.6502 -0.1618 0.058 Uiso 1 1 calc R U . . .
H9B H 0.7269 0.6848 -0.0567 0.058 Uiso 1 1 calc R U . . .
H9C H 0.5627 0.713 -0.115 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2519(5) 0.67819(19) -0.0819(3) 0.0441(9) Uani 1 1 d . . . . .
H10A H 0.3014 0.7147 -0.1108 0.066 Uiso 1 1 calc R U . . .
H10B H 0.178 0.6927 -0.0348 0.066 Uiso 1 1 calc R U . . .
H10C H 0.1958 0.6535 -0.1431 0.066 Uiso 1 1 calc R U . . .
C11 C 0.8070(3) 0.73426(15) 0.1882(2) 0.0268(6) Uani 1 1 d . . . . .
H11 H 0.8448 0.695 0.2185 0.032 Uiso 1 1 calc R U . . .
C12 C 0.9106(3) 0.78301(16) 0.1868(2) 0.0286(6) Uani 1 1 d . . . . .
H12 H 1.0189 0.7768 0.2133 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8564(3) 0.84156(14) 0.1463(2) 0.0229(5) Uani 1 1 d . . . . .
C14 C 0.6967(3) 0.84799(14) 0.1050(2) 0.0218(5) Uani 1 1 d . . . . .
H14 H 0.6554 0.8872 0.0763 0.026 Uiso 1 1 calc R U . . .
C15 C 0.6007(3) 0.79630(14) 0.1066(2) 0.0214(5) Uani 1 1 d . . . . .
H15 H 0.4927 0.8005 0.0772 0.026 Uiso 1 1 calc R U . . .
C16 C 0.9670(3) 0.89581(17) 0.1540(2) 0.0313(7) Uani 1 1 d . . . . .
N2 N 1.0830(5) 0.8873(2) 0.0929(3) 0.0220(8) Uani 0.631(4) 1 d D . P A 1
C17 C 1.2233(6) 0.9279(3) 0.1138(4) 0.0355(10) Uani 0.631(4) 1 d D . P A 1
H17A H 1.3152 0.9019 0.1442 0.043 Uiso 0.631(4) 1 calc R U P A 1
H17B H 1.2087 0.9601 0.1694 0.043 Uiso 0.631(4) 1 calc R U P A 1
C18 C 1.2551(9) 0.9607(4) 0.0094(5) 0.0471(17) Uani 0.631(4) 1 d D . P A 1
H18A H 1.1727 0.9926 -0.0131 0.057 Uiso 0.631(4) 1 calc R U P A 1
H18B H 1.3569 0.983 0.0252 0.057 Uiso 0.631(4) 1 calc R U P A 1
C19 C 1.2588(12) 0.9150(5) -0.0839(6) 0.042(2) Uani 0.631(4) 1 d D . P A 1
H19A H 1.3515 0.8873 -0.0667 0.05 Uiso 0.631(4) 1 calc R U P A 1
H19B H 1.2675 0.9386 -0.152 0.05 Uiso 0.631(4) 1 calc R U P A 1
C20 C 1.1102(7) 0.8749(3) -0.1021(4) 0.0324(13) Uani 0.631(4) 1 d D . P A 1
H20A H 1.019 0.9023 -0.1282 0.039 Uiso 0.631(4) 1 calc R U P A 1
H20B H 1.118 0.8432 -0.1599 0.039 Uiso 0.631(4) 1 calc R U P A 1
C21 C 1.0839(5) 0.8415(2) 0.0024(3) 0.0248(10) Uani 0.631(4) 1 d D . P A 1
H21A H 0.9827 0.8188 -0.0112 0.03 Uiso 0.631(4) 1 calc R U P A 1
H21B H 1.1681 0.8102 0.0237 0.03 Uiso 0.631(4) 1 calc R U P A 1
N2B N 1.0260(7) 0.9198(3) 0.0639(5) 0.0204(14) Uani 0.369(4) 1 d D . P A 2
C17B C 1.1406(9) 0.9719(4) 0.0632(7) 0.0355(10) Uani 0.369(4) 1 d D . P A 2
H17C H 1.1542 0.9947 0.1342 0.043 Uiso 0.369(4) 1 calc R U P A 2
H17D H 1.1023 1.0021 0.0037 0.043 Uiso 0.369(4) 1 calc R U P A 2
C18B C 1.2950(13) 0.9439(6) 0.0450(9) 0.0471(17) Uani 0.369(4) 1 d D . P A 2
H18C H 1.3358 0.9159 0.1073 0.057 Uiso 0.369(4) 1 calc R U P A 2
H18D H 1.372 0.9781 0.0421 0.057 Uiso 0.369(4) 1 calc R U P A 2
C19B C 1.275(2) 0.9068(10) -0.0613(14) 0.042(2) Uani 0.369(4) 1 d D . P A 2
H19C H 1.3761 0.8869 -0.0696 0.05 Uiso 0.369(4) 1 calc R U P A 2
H19D H 1.2448 0.9357 -0.1242 0.05 Uiso 0.369(4) 1 calc R U P A 2
C20B C 1.1497(11) 0.8557(4) -0.0626(8) 0.0281(19) Uani 0.369(4) 1 d D . P A 2
H20C H 1.1323 0.8345 -0.1351 0.034 Uiso 0.369(4) 1 calc R U P A 2
H20D H 1.1861 0.8236 -0.0058 0.034 Uiso 0.369(4) 1 calc R U P A 2
C21B C 0.9984(8) 0.8840(4) -0.0407(6) 0.0237(16) Uani 0.369(4) 1 d D . P A 2
H21C H 0.9555 0.9125 -0.1019 0.028 Uiso 0.369(4) 1 calc R U P A 2
H21D H 0.921 0.8502 -0.036 0.028 Uiso 0.369(4) 1 calc R U P A 2
N1 N 0.6530(2) 0.74022(11) 0.14788(17) 0.0207(4) Uani 1 1 d . . . . .
S1 S 0.96198(10) 0.94675(4) 0.25568(7) 0.03576(18) Uani 1 1 d . . . . .
Cl1 Cl 0.30916(9) 0.72667(4) 0.19745(7) 0.03660(18) Uani 1 1 d . . . . .
Cl2 Cl 0.62848(12) 0.64077(5) 0.32935(6) 0.0437(2) Uani 1 1 d . . . . .
Rh1 Rh 0.50645(2) 0.66011(2) 0.14256(2) 0.01936(6) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C2 1.422(4) . ?
C1 C5 1.440(4) . ?
C1 C6 1.497(4) . ?
C1 Rh1 2.161(3) . ?
C2 C3 1.448(4) . ?
C2 C7 1.491(4) . ?
C2 Rh1 2.170(3) . ?
C3 C4 1.442(4) . ?
C3 C8 1.488(4) . ?
C3 Rh1 2.128(3) . ?
C4 C5 1.433(4) . ?
C4 C9 1.498(4) . ?
C4 Rh1 2.146(3) . ?
C5 C10 1.494(4) . ?
C5 Rh1 2.148(3) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N1 1.351(3) . ?
C11 C12 1.371(4) . ?
C11 H11 0.95 . ?
C12 C13 1.391(4) . ?
C12 H12 0.95 . ?
C13 C14 1.400(4) . ?
C13 C16 1.491(4) . ?
C14 C15 1.378(4) . ?
C14 H14 0.95 . ?
C15 N1 1.344(4) . ?
C15 H15 0.95 . ?
C16 N2 1.361(5) . ?
C16 N2B 1.392(7) . ?
C16 S1 1.661(3) . ?
N2 C17 1.477(5) . ?
N2 C21 1.481(5) . ?
C17 C18 1.526(7) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.509(9) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.527(8) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.518(6) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
N2B C21B 1.481(8) . ?
N2B C17B 1.485(9) . ?
C17B C18B 1.512(13) . ?
C17B H17C 0.99 . ?
C17B H17D 0.99 . ?
C18B C19B 1.514(13) . ?
C18B H18C 0.99 . ?
C18B H18D 0.99 . ?
C19B C20B 1.533(13) . ?
C19B H19C 0.99 . ?
C19B H19D 0.99 . ?
C20B C21B 1.504(10) . ?
C20B H20C 0.99 . ?
C20B H20D 0.99 . ?
C21B H21C 0.99 . ?
C21B H21D 0.99 . ?
N1 Rh1 2.115(2) . ?
Cl1 Rh1 2.3963(8) . ?
Cl2 Rh1 2.4063(8) . ?

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
C2 C1 C5 108.7(2) . . ?
C2 C1 C6 127.5(3) . . ?
C5 C1 C6 123.9(3) . . ?
C2 C1 Rh1 71.15(16) . . ?
C5 C1 Rh1 70.00(16) . . ?
C6 C1 Rh1 125.7(2) . . ?
C1 C2 C3 107.8(2) . . ?
C1 C2 C7 126.8(3) . . ?
C3 C2 C7 125.4(3) . . ?
C1 C2 Rh1 70.51(17) . . ?
C3 C2 Rh1 68.78(16) . . ?
C7 C2 Rh1 126.4(2) . . ?
C4 C3 C2 107.7(2) . . ?
C4 C3 C8 125.4(3) . . ?
C2 C3 C8 126.7(3) . . ?
C4 C3 Rh1 70.96(15) . . ?
C2 C3 Rh1 71.86(16) . . ?
C8 C3 Rh1 126.6(2) . . ?
C5 C4 C3 108.0(2) . . ?
C5 C4 C9 125.5(3) . . ?
C3 C4 C9 126.5(3) . . ?
C5 C4 Rh1 70.60(15) . . ?
C3 C4 Rh1 69.62(15) . . ?
C9 C4 Rh1 125.8(2) . . ?
C4 C5 C1 107.8(2) . . ?
C4 C5 C10 128.6(3) . . ?
C1 C5 C10 123.6(3) . . ?
C4 C5 Rh1 70.42(15) . . ?
C1 C5 Rh1 70.96(15) . . ?
C10 C5 Rh1 126.5(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 122.2(3) . . ?
N1 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 118.2(3) . . ?
C12 C13 C16 119.4(3) . . ?
C14 C13 C16 122.3(3) . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
N1 C15 C14 122.9(2) . . ?
N1 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
N2 C16 C13 112.8(3) . . ?
N2B C16 C13 123.2(3) . . ?
N2 C16 S1 128.0(3) . . ?
N2B C16 S1 114.9(3) . . ?
C13 C16 S1 117.1(2) . . ?
C16 N2 C17 119.1(4) . . ?
C16 N2 C21 126.7(3) . . ?
C17 N2 C21 114.2(4) . . ?
N2 C17 C18 112.0(4) . . ?
N2 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 112.2(6) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 110.4(6) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 112.0(5) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N2 C21 C20 110.5(4) . . ?
N2 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C16 N2B C21B 118.5(5) . . ?
C16 N2B C17B 127.5(5) . . ?
C21B N2B C17B 113.0(6) . . ?
N2B C17B C18B 108.4(8) . . ?
N2B C17B H17C 110 . . ?
C18B C17B H17C 110 . . ?
N2B C17B H17D 110 . . ?
C18B C17B H17D 110 . . ?
H17C C17B H17D 108.4 . . ?
C17B C18B C19B 110.8(11) . . ?
C17B C18B H18C 109.5 . . ?
C19B C18B H18C 109.5 . . ?
C17B C18B H18D 109.5 . . ?
C19B C18B H18D 109.5 . . ?
H18C C18B H18D 108.1 . . ?
C18B C19B C20B 111.0(10) . . ?
C18B C19B H19C 109.4 . . ?
C20B C19B H19C 109.4 . . ?
C18B C19B H19D 109.4 . . ?
C20B C19B H19D 109.4 . . ?
H19C C19B H19D 108 . . ?
C21B C20B C19B 110.6(10) . . ?
C21B C20B H20C 109.5 . . ?
C19B C20B H20C 109.5 . . ?
C21B C20B H20D 109.5 . . ?
C19B C20B H20D 109.5 . . ?
H20C C20B H20D 108.1 . . ?
N2B C21B C20B 109.8(6) . . ?
N2B C21B H21C 109.7 . . ?
C20B C21B H21C 109.7 . . ?
N2B C21B H21D 109.7 . . ?
C20B C21B H21D 109.7 . . ?
H21C C21B H21D 108.2 . . ?
C15 N1 C11 118.3(2) . . ?
C15 N1 Rh1 122.44(17) . . ?
C11 N1 Rh1 119.2(2) . . ?
N1 Rh1 C3 107.27(10) . . ?
N1 Rh1 C4 93.32(10) . . ?
C3 Rh1 C4 39.42(11) . . ?
N1 Rh1 C5 115.48(10) . . ?
C3 Rh1 C5 65.89(11) . . ?
C4 Rh1 C5 38.98(11) . . ?
N1 Rh1 C1 154.51(9) . . ?
C3 Rh1 C1 65.45(10) . . ?
C4 Rh1 C1 65.22(10) . . ?
C5 Rh1 C1 39.05(11) . . ?
N1 Rh1 C2 145.62(10) . . ?
C3 Rh1 C2 39.36(10) . . ?
C4 Rh1 C2 65.45(11) . . ?
C5 Rh1 C2 65.17(11) . . ?
C1 Rh1 C2 38.35(10) . . ?
N1 Rh1 Cl1 88.20(6) . . ?
C3 Rh1 Cl1 159.10(8) . . ?
C4 Rh1 Cl1 128.15(8) . . ?
C5 Rh1 Cl1 95.03(8) . . ?
C1 Rh1 Cl1 94.51(8) . . ?
C2 Rh1 Cl1 126.14(8) . . ?
N1 Rh1 Cl2 86.53(6) . . ?
C3 Rh1 Cl2 101.66(8) . . ?
C4 Rh1 Cl2 138.81(8) . . ?
C5 Rh1 Cl2 156.73(9) . . ?
C1 Rh1 Cl2 118.54(8) . . ?
C2 Rh1 Cl2 92.54(7) . . ?
Cl1 Rh1 Cl2 93.03(3) . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2154933'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;university of Washington
United States of America
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;

_audit_creation_date             2020-02-27T14:16:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H27 Cl2 Ir N2 O S, C H2 Cl2'
_chemical_formula_sum            'C21 H29 Cl4 Ir N2 O S'
_chemical_formula_weight         691.52

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_Int_Tables_number      62
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.6022(9)
_cell_length_b                   11.3914(10)
_cell_length_c                   26.1587(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2563.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    1874
_cell_measurement_theta_min      3.907
_cell_measurement_theta_max      27.893

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_F_000             1352

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.39652
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.329
_shelx_estimated_absorpt_T_max   0.379

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      294(2)
_diffrn_ambient_environment      air
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 8.064
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0602249
_diffrn_orient_matrix_ub_12      0.0068328
_diffrn_orient_matrix_ub_13      0.0039427
_diffrn_orient_matrix_ub_21      -0.0135625
_diffrn_orient_matrix_ub_22      0.024534
_diffrn_orient_matrix_ub_23      -0.030155
_diffrn_orient_matrix_ub_31      -0.0083964
_diffrn_orient_matrix_ub_32      0.0093281
_diffrn_orient_matrix_ub_33      0.0765743
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_number            5319
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.352
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_reflns_Friedel_coverage         0
_reflns_number_total             2303
_reflns_number_gt                2095
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+16.1601P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_number_reflns         2303
_refine_ls_number_parameters     205
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.114
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.806
_refine_diff_density_min         -2.865
_refine_diff_density_rms         0.168

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.8255(10) 0.6811(8) 0.7028(3) 0.039(6) Uani 0.5 1 d G U P A -1
C2 C 0.7180(10) 0.6658(7) 0.6621(3) 0.051(6) Uani 0.5 1 d G U P A -1
C3 C 0.6750(8) 0.7786(7) 0.6439(3) 0.031(4) Uani 0.5 1 d G U P A -1
C4 C 0.7559(10) 0.8637(7) 0.6733(3) 0.037(4) Uani 0.5 1 d G U P A -1
C5 C 0.8489(9) 0.8035(9) 0.7097(3) 0.044(6) Uani 0.5 1 d G U P A -1
C6 C 0.9015(15) 0.5843(10) 0.7332(5) 0.085(9) Uani 0.5 1 d G U P A -1
H6A H 0.8893 0.5111 0.7156 0.127 Uiso 0.5 1 calc R U P A -1
H6B H 0.8533 0.5792 0.7663 0.127 Uiso 0.5 1 calc R U P A -1
H6C H 1.0101 0.6012 0.7373 0.127 Uiso 0.5 1 calc R U P A -1
C7 C 0.6597(17) 0.5498(7) 0.6418(6) 0.083(8) Uani 0.5 1 d G U P A -1
H7A H 0.7448 0.4956 0.6394 0.125 Uiso 0.5 1 calc R U P A -1
H7B H 0.615 0.5613 0.6085 0.125 Uiso 0.5 1 calc R U P A -1
H7C H 0.5823 0.5189 0.6645 0.125 Uiso 0.5 1 calc R U P A -1
C8 C 0.5630(11) 0.8038(10) 0.6009(4) 0.076(7) Uani 0.5 1 d G U P A -1
H8A H 0.4587 0.8045 0.6139 0.113 Uiso 0.5 1 calc R U P A -1
H8B H 0.5723 0.7439 0.5752 0.113 Uiso 0.5 1 calc R U P A -1
H8C H 0.5867 0.8788 0.5861 0.113 Uiso 0.5 1 calc R U P A -1
C9 C 0.7449(17) 0.9952(7) 0.6671(5) 0.070(6) Uani 0.5 1 d G U P A -1
H9A H 0.7079 1.0133 0.6334 0.106 Uiso 0.5 1 calc R U P A -1
H9B H 0.8458 1.0295 0.6719 0.106 Uiso 0.5 1 calc R U P A -1
H9C H 0.6742 1.0264 0.692 0.106 Uiso 0.5 1 calc R U P A -1
C10 C 0.9542(14) 0.8596(12) 0.7489(4) 0.065(7) Uani 0.5 1 d G U P A -1
H10A H 0.8927 0.9029 0.773 0.098 Uiso 0.5 1 calc R U P A -1
H10B H 1.0252 0.9118 0.732 0.098 Uiso 0.5 1 calc R U P A -1
H10C H 1.0115 0.7997 0.7665 0.098 Uiso 0.5 1 calc R U P A -1
C11 C 0.8962(9) 0.8515(8) 0.5268(3) 0.0377(19) Uani 1 1 d . . . . .
H11 H 0.8956 0.9206 0.5457 0.045 Uiso 1 1 calc R U . A .
C12 C 0.8896(9) 0.8541(9) 0.4736(3) 0.040(2) Uani 1 1 d . . . . .
H12 H 0.8829 0.9256 0.4565 0.048 Uiso 1 1 calc R U . . .
C13 C 0.8929(13) 0.75 0.4460(5) 0.042(3) Uani 1 2 d S T P B .
C14 C 0.9141(15) 0.75 0.3901(5) 0.057(4) Uani 1 2 d S T P . .
N1 N 0.9042(13) 0.738(4) 0.5520(4) 0.029(5) Uani 0.5 1 d . U P A -1
N2 N 0.7977(15) 0.7035(13) 0.3605(4) 0.035(3) Uani 0.5 1 d . U P B -1
O1 O 0.5429(14) 0.7759(14) 0.2969(5) 0.059(5) Uani 0.5 1 d . U P B -1
C15 C 0.639(2) 0.6873(18) 0.3790(7) 0.046(4) Uani 0.5 1 d . U P B -1
H15A H 0.6339 0.7032 0.4154 0.055 Uiso 0.5 1 calc R U P B -1
H15B H 0.6058 0.6069 0.3733 0.055 Uiso 0.5 1 calc R U P B -1
C16 C 0.531(2) 0.772(2) 0.3499(6) 0.052(6) Uani 0.5 1 d . U P B -1
H16A H 0.4244 0.7522 0.3584 0.062 Uiso 0.5 1 calc R U P B -1
H16B H 0.5497 0.8509 0.3628 0.062 Uiso 0.5 1 calc R U P B -1
C17 C 0.697(2) 0.777(2) 0.2799(7) 0.064(7) Uani 0.5 1 d . U P B -1
H17A H 0.7361 0.8565 0.2835 0.076 Uiso 0.5 1 calc R U P B -1
H17B H 0.6967 0.7589 0.2437 0.076 Uiso 0.5 1 calc R U P B -1
C18 C 0.811(2) 0.6950(17) 0.3058(6) 0.045(4) Uani 0.5 1 d . U P B -1
H18A H 0.7904 0.6149 0.2951 0.054 Uiso 0.5 1 calc R U P B -1
H18B H 0.916 0.715 0.2955 0.054 Uiso 0.5 1 calc R U P B -1
C19 C 0.2881(18) 0.75 0.4995(5) 0.059(4) Uani 1 2 d S T P . .
H19A H 0.1945 0.75 0.4789 0.071 Uiso 1 2 calc R U P . .
H19B H 0.2567 0.75 0.5352 0.071 Uiso 1 2 calc R U P . .
Cl1 Cl 1.1221(3) 0.8963(3) 0.62341(9) 0.0537(6) Uani 1 1 d . . . . .
Cl2 Cl 0.3908(5) 0.8761(3) 0.48725(14) 0.0950(12) Uani 1 1 d . . . . .
Ir1 Ir 0.92136(5) 0.75 0.63296(2) 0.0305(2) Uani 1 2 d S TU P . .
S1 S 1.0944(5) 0.7744(12) 0.37052(16) 0.061(4) Uani 0.5 1 d . . P B .



#----------------------------------------------------------------------------#
#                   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
C1 C2 1.42 . ?
C1 C5 1.42 . ?
C1 C6 1.5095 . ?
C1 Ir1 2.152(8) . ?
C2 C3 1.42 . ?
C2 C7 1.5095 . ?
C2 Ir1 2.136(8) . ?
C3 C4 1.42 . ?
C3 C8 1.5095 . ?
C3 Ir1 2.163(7) . ?
C4 C5 1.42 . ?
C4 C9 1.5095 . ?
C4 Ir1 2.196(8) . ?
C5 C10 1.5095 . ?
C5 Ir1 2.188(7) . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 C12 1.393(12) . ?
C11 N1 1.46(4) . ?
C11 H11 0.93 . ?
C12 C13 1.388(11) . ?
C12 H12 0.93 . ?
C13 C12 1.388(11) 7_575 ?
C13 C14 1.474(17) . ?
C14 N2 1.372(17) . ?
C14 S1 1.657(13) 7_575 ?
C14 S1 1.657(13) . ?
N1 Ir1 2.128(11) . ?
N2 C18 1.440(18) . ?
N2 C15 1.46(2) . ?
O1 C16 1.39(2) . ?
O1 C17 1.40(2) . ?
C15 C16 1.54(3) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C17 C18 1.51(2) . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 Cl2 1.717(9) . ?
C19 Cl2 1.717(9) 7_575 ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
Cl1 Ir1 2.413(3) . ?
Ir1 Cl1 2.413(3) 7_575 ?
S1 S1 0.56(3) 7_575 ?

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
C2 C1 C5 108 . . ?
C2 C1 C6 126 . . ?
C5 C1 C6 126 . . ?
C2 C1 Ir1 70.1(3) . . ?
C5 C1 Ir1 72.3(3) . . ?
C6 C1 Ir1 123.3(3) . . ?
C3 C2 C1 108 . . ?
C3 C2 C7 126 . . ?
C1 C2 C7 126 . . ?
C3 C2 Ir1 71.8(3) . . ?
C1 C2 Ir1 71.3(3) . . ?
C7 C2 Ir1 122.6(3) . . ?
C2 C3 C4 108 . . ?
C2 C3 C8 126 . . ?
C4 C3 C8 126 . . ?
C2 C3 Ir1 69.7(3) . . ?
C4 C3 Ir1 72.2(3) . . ?
C8 C3 Ir1 123.7(2) . . ?
C5 C4 C3 108 . . ?
C5 C4 C9 126 . . ?
C3 C4 C9 126 . . ?
C5 C4 Ir1 70.8(3) . . ?
C3 C4 Ir1 69.8(3) . . ?
C9 C4 Ir1 125.0(3) . . ?
C4 C5 C1 108 . . ?
C4 C5 C10 126 . . ?
C1 C5 C10 126 . . ?
C4 C5 Ir1 71.4(3) . . ?
C1 C5 Ir1 69.5(3) . . ?
C10 C5 Ir1 124.7(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 118.3(11) . . ?
C12 C11 H11 120.9 . . ?
N1 C11 H11 120.9 . . ?
C13 C12 C11 120.0(8) . . ?
C13 C12 H12 120 . . ?
C11 C12 H12 120 . . ?
C12 C13 C12 117.4(10) 7_575 . ?
C12 C13 C14 121.2(5) 7_575 . ?
C12 C13 C14 121.2(5) . . ?
N2 C14 C13 118.0(11) . . ?
N2 C14 S1 116.4(9) . 7_575 ?
C13 C14 S1 115.0(9) . 7_575 ?
N2 C14 S1 125.0(10) . . ?
C13 C14 S1 115.0(9) . . ?
S1 C14 S1 19.3(9) 7_575 . ?
C11 N1 Ir1 113.3(19) . . ?
C14 N2 C18 122.0(13) . . ?
C14 N2 C15 123.0(12) . . ?
C18 N2 C15 113.2(13) . . ?
C16 O1 C17 112.8(13) . . ?
N2 C15 C16 108.7(15) . . ?
N2 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
N2 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
O1 C16 C15 117.7(17) . . ?
O1 C16 H16A 107.9 . . ?
C15 C16 H16A 107.9 . . ?
O1 C16 H16B 107.9 . . ?
C15 C16 H16B 107.9 . . ?
H16A C16 H16B 107.2 . . ?
O1 C17 C18 117.8(17) . . ?
O1 C17 H17A 107.9 . . ?
C18 C17 H17A 107.9 . . ?
O1 C17 H17B 107.9 . . ?
C18 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
N2 C18 C17 110.6(15) . . ?
N2 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
Cl2 C19 Cl2 113.6(9) . 7_575 ?
Cl2 C19 H19A 108.9 . . ?
Cl2 C19 H19A 108.9 7_575 . ?
Cl2 C19 H19B 108.9 . . ?
Cl2 C19 H19B 108.9 7_575 . ?
H19A C19 H19B 107.7 . . ?
N1 Ir1 C2 105.6(6) . . ?
N1 Ir1 C1 142.6(8) . . ?
C2 Ir1 C1 38.68(14) . . ?
N1 Ir1 C3 94.2(4) . . ?
C2 Ir1 C3 38.57(12) . . ?
C1 Ir1 C3 64.35(15) . . ?
N1 Ir1 C5 155.7(7) . . ?
C2 Ir1 C5 64.18(15) . . ?
C1 Ir1 C5 38.18(11) . . ?
C3 Ir1 C5 63.74(15) . . ?
N1 Ir1 C4 118.2(8) . . ?
C2 Ir1 C4 64.06(14) . . ?
C1 Ir1 C4 63.80(15) . . ?
C3 Ir1 C4 38.02(12) . . ?
C5 Ir1 C4 37.80(13) . . ?
N1 Ir1 Cl1 84.3(8) . 7_575 ?
C2 Ir1 Cl1 108.2(2) . 7_575 ?
C1 Ir1 Cl1 96.3(2) . 7_575 ?
C3 Ir1 Cl1 145.0(2) . 7_575 ?
C5 Ir1 Cl1 119.4(2) . 7_575 ?
C4 Ir1 Cl1 157.1(2) . 7_575 ?
N1 Ir1 Cl1 89.5(8) . . ?
C2 Ir1 Cl1 159.0(2) . . ?
C1 Ir1 Cl1 127.9(3) . . ?
C3 Ir1 Cl1 127.6(2) . . ?
C5 Ir1 Cl1 96.1(2) . . ?
C4 Ir1 Cl1 96.1(2) . . ?
Cl1 Ir1 Cl1 87.37(14) 7_575 . ?
S1 S1 C14 80.3(5) 7_575 . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_ld-sa2
_database_code_depnum_ccdc_archive 'CCDC 2154929'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;university of Washington
United States of America
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2019-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H26 Cl2 N2 O Ru S'
_chemical_formula_sum            'C20 H26 Cl2 N2 O Ru S'
_chemical_formula_weight         514.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H26N2SRuCl2O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3700(7)
_cell_length_b                   14.7014(7)
_cell_length_c                   12.4251(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.256(6)
_cell_angle_gamma                90
_cell_volume                     2226.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3310
_cell_measurement_temperature    297.04(14)
_cell_measurement_theta_max      28.6590
_cell_measurement_theta_min      4.5260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8636
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.236
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.04(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0640
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  18.00   1.00    1.00    --   19.93 -57.00 -90.00   54
  2  ω    -18.00  18.00   1.00    1.00    --  -17.59 -99.00-120.00   36
  3  ω    -12.00  32.00   1.00    1.00    --   19.93 -99.00  30.00   44
  4  ω      0.00  83.00   1.00    1.00    --   19.93  57.00-150.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0402836000
_diffrn_orient_matrix_UB_12      -0.0345974000
_diffrn_orient_matrix_UB_13      -0.0221170000
_diffrn_orient_matrix_UB_21      0.0413018000
_diffrn_orient_matrix_UB_22      -0.0319214000
_diffrn_orient_matrix_UB_23      0.0043605000
_diffrn_orient_matrix_UB_31      0.0072600000
_diffrn_orient_matrix_UB_32      -0.0107564000
_diffrn_orient_matrix_UB_33      0.0584015000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3963
_reflns_number_total             4516
_reflns_odcompleteness_completeness 99.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+0.8456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C8(H8), C15(H15), C16(H16), C9(H9), C7(H7), C10(H10)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ru1 Ru 0.28654(2) 0.68452(2) 0.83232(2) 0.02216(8) Uani 1 1 d . . . . .
Cl1 Cl 0.37846(6) 0.61484(5) 1.02301(5) 0.03374(16) Uani 1 1 d . . . . .
Cl2 Cl 0.34255(6) 0.82958(5) 0.92894(7) 0.03864(18) Uani 1 1 d . . . . .
S1 S 0.85456(7) 0.66703(9) 0.88859(7) 0.0707(4) Uani 1 1 d . . . . .
N1 N 0.44128(17) 0.67957(15) 0.82152(18) 0.0248(5) Uani 1 1 d . . . . .
N2 N 0.72883(18) 0.66050(19) 0.6590(2) 0.0364(6) Uani 1 1 d . . . . .
O15 O 0.7163(2) 0.57332(19) 0.4517(2) 0.0635(7) Uani 1 1 d . . . . .
C14 C 0.1718(2) 0.5698(2) 0.7744(2) 0.0332(6) Uani 1 1 d . . . . .
C20 C 0.1231(2) 0.6429(2) 0.8112(2) 0.0312(6) Uani 1 1 d . . . . .
H20 H 0.093797 0.631817 0.866095 0.037 Uiso 1 1 calc R . . . .
C19 C 0.1183(2) 0.7311(2) 0.7665(2) 0.0331(6) Uani 1 1 d . . . . .
H19 H 0.087999 0.777590 0.794167 0.040 Uiso 1 1 calc R . . . .
C8 C 0.4714(2) 0.74768(19) 0.7706(2) 0.0285(6) Uani 1 1 d . . . . .
H8 H 0.426863 0.798930 0.747141 0.034 Uiso 1 1 calc R . . . .
C15 C 0.2118(2) 0.5893(2) 0.6879(2) 0.0385(7) Uani 1 1 d . . . . .
H15 H 0.242608 0.542905 0.660543 0.046 Uiso 1 1 calc R . . . .
C17 C 0.1590(2) 0.7509(2) 0.6795(2) 0.0356(7) Uani 1 1 d . . . . .
C16 C 0.2057(2) 0.6786(2) 0.6421(2) 0.0394(8) Uani 1 1 d . . . . .
H16 H 0.233432 0.689562 0.585862 0.047 Uiso 1 1 calc R . . . .
C9 C 0.5065(2) 0.6063(2) 0.8547(2) 0.0342(6) Uani 1 1 d . . . . .
H9 H 0.486239 0.557988 0.889846 0.041 Uiso 1 1 calc R . . . .
C7 C 0.5655(2) 0.7456(2) 0.7512(2) 0.0321(6) Uani 1 1 d . . . . .
H7 H 0.583509 0.794521 0.715136 0.039 Uiso 1 1 calc R . . . .
C6 C 0.6329(2) 0.6705(2) 0.7855(2) 0.0292(6) Uani 1 1 d . . . . .
C5 C 0.7374(2) 0.6647(2) 0.7688(2) 0.0330(7) Uani 1 1 d . . . . .
C4 C 0.6251(2) 0.6557(2) 0.5534(3) 0.0411(7) Uani 1 1 d . . . . .
H4A H 0.616347 0.709919 0.505916 0.049 Uiso 1 1 calc R . . . .
H4B H 0.564148 0.652702 0.576600 0.049 Uiso 1 1 calc R . . . .
C10 C 0.6023(2) 0.5997(2) 0.8388(3) 0.0371(7) Uani 1 1 d . . . . .
H10 H 0.646021 0.548086 0.863744 0.045 Uiso 1 1 calc R . . . .
C12 C 0.1780(2) 0.4773(2) 0.8301(3) 0.0444(8) Uani 1 1 d . . . . .
H12 H 0.193459 0.487345 0.913434 0.053 Uiso 1 1 calc R . . . .
C18 C 0.1573(3) 0.8463(3) 0.6361(3) 0.0544(9) Uani 1 1 d . . . . .
H18A H 0.176787 0.887820 0.701242 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.085115 0.860463 0.578359 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.209051 0.851712 0.601085 0.082 Uiso 1 1 calc GR . . . .
C1 C 0.8238(3) 0.6561(3) 0.6293(3) 0.0537(10) Uani 1 1 d . . . . .
H1A H 0.890658 0.652974 0.701032 0.064 Uiso 1 1 calc R . . . .
H1B H 0.826800 0.710437 0.586437 0.064 Uiso 1 1 calc R . . . .
C3 C 0.6247(3) 0.5729(2) 0.4823(3) 0.0512(8) Uani 1 1 d . . . . .
H3A H 0.627134 0.518600 0.527742 0.061 Uiso 1 1 calc R . . . .
H3B H 0.557395 0.571371 0.410983 0.061 Uiso 1 1 calc R . . . .
C13 C 0.2679(3) 0.4158(2) 0.8263(3) 0.0591(10) Uani 1 1 d . . . . .
H13A H 0.254563 0.403615 0.745623 0.089 Uiso 1 1 calc GR . . . .
H13B H 0.268237 0.359627 0.865818 0.089 Uiso 1 1 calc GR . . . .
H13C H 0.337710 0.445322 0.865021 0.089 Uiso 1 1 calc GR . . . .
C2 C 0.8146(3) 0.5738(3) 0.5551(3) 0.0709(12) Uani 1 1 d . . . . .
H2A H 0.876515 0.572018 0.533470 0.085 Uiso 1 1 calc R . . . .
H2B H 0.817540 0.519621 0.600913 0.085 Uiso 1 1 calc R . . . .
C11 C 0.0657(3) 0.4322(3) 0.7730(5) 0.0922(16) Uani 1 1 d . . . . .
H11A H 0.011458 0.471373 0.780465 0.138 Uiso 1 1 calc GR . . . .
H11B H 0.067090 0.375394 0.811678 0.138 Uiso 1 1 calc GR . . . .
H11C H 0.047904 0.421455 0.690972 0.138 Uiso 1 1 calc GR . . . .


_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
Ru1 Cl1 2.4045(7) . ?
Ru1 Cl2 2.4107(7) . ?
Ru1 N1 2.1287(19) . ?
Ru1 C14 2.193(3) . ?
Ru1 C20 2.179(2) . ?
Ru1 C19 2.164(2) . ?
Ru1 C15 2.169(3) . ?
Ru1 C17 2.192(3) . ?
Ru1 C16 2.159(3) . ?
S1 C5 1.659(3) . ?
N1 C8 1.332(3) . ?
N1 C9 1.340(3) . ?
N2 C5 1.323(3) . ?
N2 C4 1.468(4) . ?
N2 C1 1.462(3) . ?
O15 C3 1.424(4) . ?
O15 C2 1.411(4) . ?
C14 C20 1.425(4) . ?
C14 C15 1.413(4) . ?
C14 C12 1.512(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.401(4) . ?
C19 H19 0.9300 . ?
C19 C17 1.426(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.375(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.420(5) . ?
C17 C16 1.405(4) . ?
C17 C18 1.499(4) . ?
C16 H16 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.378(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.377(4) . ?
C6 C5 1.497(3) . ?
C6 C10 1.383(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.503(4) . ?
C10 H10 0.9300 . ?
C12 H12 0.9800 . ?
C12 C13 1.520(4) . ?
C12 C11 1.524(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.496(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

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
Cl1 Ru1 Cl2 87.58(3) . . ?
N1 Ru1 Cl1 86.04(6) . . ?
N1 Ru1 Cl2 87.17(6) . . ?
N1 Ru1 C14 121.34(9) . . ?
N1 Ru1 C20 159.29(10) . . ?
N1 Ru1 C19 150.81(9) . . ?
N1 Ru1 C15 93.16(9) . . ?
N1 Ru1 C17 113.01(9) . . ?
N1 Ru1 C16 89.54(9) . . ?
C14 Ru1 Cl1 90.06(8) . . ?
C14 Ru1 Cl2 151.17(7) . . ?
C20 Ru1 Cl1 94.61(7) . . ?
C20 Ru1 Cl2 113.54(8) . . ?
C20 Ru1 C14 38.05(10) . . ?
C20 Ru1 C17 68.64(10) . . ?
C19 Ru1 Cl1 122.56(7) . . ?
C19 Ru1 Cl2 88.31(8) . . ?
C19 Ru1 C14 68.94(11) . . ?
C19 Ru1 C20 37.63(11) . . ?
C19 Ru1 C15 80.65(11) . . ?
C19 Ru1 C17 38.20(10) . . ?
C15 Ru1 Cl1 114.54(9) . . ?
C15 Ru1 Cl2 157.86(9) . . ?
C15 Ru1 C14 37.80(10) . . ?
C15 Ru1 C20 67.71(10) . . ?
C15 Ru1 C17 68.94(12) . . ?
C17 Ru1 Cl1 160.75(7) . . ?
C17 Ru1 Cl2 90.55(9) . . ?
C17 Ru1 C14 82.39(11) . . ?
C16 Ru1 Cl1 152.23(9) . . ?
C16 Ru1 Cl2 119.61(9) . . ?
C16 Ru1 C14 69.01(11) . . ?
C16 Ru1 C20 80.24(10) . . ?
C16 Ru1 C19 67.91(10) . . ?
C16 Ru1 C15 38.31(12) . . ?
C16 Ru1 C17 37.66(11) . . ?
C8 N1 Ru1 119.72(17) . . ?
C8 N1 C9 117.7(2) . . ?
C9 N1 Ru1 122.30(17) . . ?
C5 N2 C4 125.0(2) . . ?
C5 N2 C1 123.1(2) . . ?
C1 N2 C4 111.9(2) . . ?
C2 O15 C3 109.7(3) . . ?
C20 C14 Ru1 70.45(16) . . ?
C20 C14 C12 118.5(2) . . ?
C15 C14 Ru1 70.20(16) . . ?
C15 C14 C20 117.2(3) . . ?
C15 C14 C12 124.3(3) . . ?
C12 C14 Ru1 129.9(2) . . ?
Ru1 C20 H20 131.6 . . ?
C14 C20 Ru1 71.50(14) . . ?
C14 C20 H20 119.2 . . ?
C19 C20 Ru1 70.62(14) . . ?
C19 C20 C14 121.5(2) . . ?
C19 C20 H20 119.2 . . ?
Ru1 C19 H19 129.5 . . ?
C20 C19 Ru1 71.75(15) . . ?
C20 C19 H19 119.3 . . ?
C20 C19 C17 121.3(3) . . ?
C17 C19 Ru1 71.96(15) . . ?
C17 C19 H19 119.3 . . ?
N1 C8 H8 118.5 . . ?
N1 C8 C7 122.9(3) . . ?
C7 C8 H8 118.5 . . ?
Ru1 C15 H15 130.8 . . ?
C14 C15 Ru1 72.00(16) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(3) . . ?
C16 C15 Ru1 70.46(17) . . ?
C16 C15 H15 119.5 . . ?
C19 C17 Ru1 69.84(15) . . ?
C19 C17 C18 120.6(3) . . ?
C16 C17 Ru1 69.89(16) . . ?
C16 C17 C19 117.1(3) . . ?
C16 C17 C18 122.1(3) . . ?
C18 C17 Ru1 128.2(2) . . ?
Ru1 C16 H16 129.9 . . ?
C15 C16 Ru1 71.23(16) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 Ru1 72.46(15) . . ?
C17 C16 C15 121.8(2) . . ?
C17 C16 H16 119.1 . . ?
N1 C9 H9 118.7 . . ?
N1 C9 C10 122.6(2) . . ?
C10 C9 H9 118.7 . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C6 119.5(2) . . ?
C6 C7 H7 120.2 . . ?
C7 C6 C5 122.1(2) . . ?
C7 C6 C10 117.8(2) . . ?
C10 C6 C5 120.0(2) . . ?
N2 C5 S1 125.2(2) . . ?
N2 C5 C6 117.1(2) . . ?
C6 C5 S1 117.75(19) . . ?
N2 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
N2 C4 C3 109.7(3) . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C9 C10 C6 119.5(3) . . ?
C9 C10 H10 120.3 . . ?
C6 C10 H10 120.3 . . ?
C14 C12 H12 107.2 . . ?
C14 C12 C13 114.6(3) . . ?
C14 C12 C11 108.6(3) . . ?
C13 C12 H12 107.2 . . ?
C13 C12 C11 111.5(3) . . ?
C11 C12 H12 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C1 H1A 109.8 . . ?
N2 C1 H1B 109.8 . . ?
N2 C1 C2 109.4(3) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
O15 C3 C4 111.0(3) . . ?
O15 C3 H3A 109.4 . . ?
O15 C3 H3B 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O15 C2 C1 112.0(3) . . ?
O15 C2 H2A 109.2 . . ?
O15 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C8 C7 -174.1(2) . . . . ?
Ru1 N1 C9 C10 174.4(2) . . . . ?
Ru1 C14 C20 C19 52.0(2) . . . . ?
Ru1 C14 C15 C16 -52.8(2) . . . . ?
Ru1 C14 C12 C13 -68.6(4) . . . . ?
Ru1 C14 C12 C11 166.0(3) . . . . ?
Ru1 C20 C19 C17 54.4(2) . . . . ?
Ru1 C19 C17 C16 53.2(2) . . . . ?
Ru1 C19 C17 C18 -123.3(3) . . . . ?
Ru1 C15 C16 C17 -54.1(2) . . . . ?
Ru1 C17 C16 C15 53.6(2) . . . . ?
N1 C8 C7 C6 -0.2(4) . . . . ?
N1 C9 C10 C6 -0.7(5) . . . . ?
N2 C4 C3 O15 -56.7(3) . . . . ?
N2 C1 C2 O15 57.1(4) . . . . ?
C14 C20 C19 Ru1 -52.4(2) . . . . ?
C14 C20 C19 C17 2.0(4) . . . . ?
C14 C15 C16 Ru1 53.5(2) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C20 C14 C15 Ru1 54.2(2) . . . . ?
C20 C14 C15 C16 1.5(4) . . . . ?
C20 C14 C12 C13 -156.2(3) . . . . ?
C20 C14 C12 C11 78.4(4) . . . . ?
C20 C19 C17 Ru1 -54.3(2) . . . . ?
C20 C19 C17 C16 -1.1(4) . . . . ?
C20 C19 C17 C18 -177.5(3) . . . . ?
C19 C17 C16 Ru1 -53.1(2) . . . . ?
C19 C17 C16 C15 0.5(4) . . . . ?
C8 N1 C9 C10 0.5(4) . . . . ?
C8 C7 C6 C5 -178.9(2) . . . . ?
C8 C7 C6 C10 -0.1(4) . . . . ?
C15 C14 C20 Ru1 -54.1(2) . . . . ?
C15 C14 C20 C19 -2.1(4) . . . . ?
C15 C14 C12 C13 23.5(4) . . . . ?
C15 C14 C12 C11 -102.0(4) . . . . ?
C9 N1 C8 C7 0.0(4) . . . . ?
C7 C6 C5 S1 111.1(3) . . . . ?
C7 C6 C5 N2 -67.2(4) . . . . ?
C7 C6 C10 C9 0.5(4) . . . . ?
C5 N2 C4 C3 -123.7(3) . . . . ?
C5 N2 C1 C2 124.1(3) . . . . ?
C5 C6 C10 C9 179.3(3) . . . . ?
C4 N2 C5 S1 178.1(3) . . . . ?
C4 N2 C5 C6 -3.8(5) . . . . ?
C4 N2 C1 C2 -53.5(4) . . . . ?
C10 C6 C5 S1 -67.7(3) . . . . ?
C10 C6 C5 N2 114.1(3) . . . . ?
C12 C14 C20 Ru1 125.6(2) . . . . ?
C12 C14 C20 C19 177.6(3) . . . . ?
C12 C14 C15 Ru1 -125.4(3) . . . . ?
C12 C14 C15 C16 -178.2(3) . . . . ?
C18 C17 C16 Ru1 123.3(3) . . . . ?
C18 C17 C16 C15 176.8(3) . . . . ?
C1 N2 C5 S1 0.8(5) . . . . ?
C1 N2 C5 C6 179.0(3) . . . . ?
C1 N2 C4 C3 53.8(4) . . . . ?
C3 O15 C2 C1 -60.8(4) . . . . ?
C2 O15 C3 C4 60.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.800
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2154930'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;university of Washington
United States of America
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;

_audit_creation_date             2019-08-16T15:37:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H26 Cl2 N2 Ru S2, H2 O'
_chemical_formula_sum            'C20 H28 Cl2 N2 O Ru S2'
_chemical_formula_weight         548.53

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.3809(3)
_cell_length_b                   15.1058(6)
_cell_length_c                   23.3279(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.467(2)
_cell_angle_gamma                90
_cell_volume                     2247.81(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9720
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      28.42
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.66
_shelx_estimated_absorpt_T_max   0.857

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.024054
_diffrn_orient_matrix_ub_12      0.006836
_diffrn_orient_matrix_ub_13      0.041959
_diffrn_orient_matrix_ub_21      0.154322
_diffrn_orient_matrix_ub_22      -0.004687
_diffrn_orient_matrix_ub_23      0.007988
_diffrn_orient_matrix_ub_31      0.013515
_diffrn_orient_matrix_ub_32      0.065679
_diffrn_orient_matrix_ub_33      -0.003797
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_number            11032
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.606
_diffrn_reflns_theta_max         28.473
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             5644
_reflns_number_gt                5329
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.8980P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5644
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.021
_refine_ls_wR_factor_ref         0.0496
_refine_ls_wR_factor_gt          0.0487
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ru1 Ru -0.28478(2) 0.23796(2) 0.17754(2) 0.01009(4) Uani 1 1 d . . . . .
Cl1 Cl -0.55553(6) 0.13266(3) 0.20066(2) 0.01745(8) Uani 1 1 d . . . . .
Cl2 Cl -0.46933(6) 0.34127(3) 0.23800(2) 0.01637(8) Uani 1 1 d . . . . .
S1 S 0.11651(6) 0.03383(3) 0.44055(2) 0.01733(8) Uani 1 1 d . . . . .
S2 S 0.76010(7) 0.27212(3) 0.45888(2) 0.01986(9) Uani 1 1 d . . . . .
C12 C -0.0364(3) 0.43114(11) 0.16423(8) 0.0245(4) Uani 1 1 d . . . . .
H12A H 0.0688 0.4203 0.1948 0.037 Uiso 1 1 calc R U . . .
H12B H -0.1579 0.461 0.1803 0.037 Uiso 1 1 calc R U . . .
H12C H 0.0243 0.4686 0.1346 0.037 Uiso 1 1 calc R U . . .
O1 O 0.2203(3) 0.43363(11) 0.33691(7) 0.0396(4) Uani 1 1 d . . . . .
C5 C -0.1043(2) 0.34438(11) 0.13815(7) 0.0164(3) Uani 1 1 d . . . . .
C2 C -0.2429(2) 0.17570(11) 0.09323(6) 0.0155(3) Uani 1 1 d . . . . .
C4 C 0.0212(2) 0.26774(11) 0.14428(6) 0.0155(3) Uani 1 1 d . . . . .
H4 H 0.1534 0.2719 0.1637 0.019 Uiso 1 1 calc R U . . .
C6 C -0.3031(3) 0.33544(11) 0.10881(6) 0.0173(3) Uani 1 1 d . . . . .
H6 H -0.3909 0.3859 0.1042 0.021 Uiso 1 1 calc R U . . .
C7 C -0.3706(3) 0.25382(11) 0.08673(6) 0.0171(3) Uani 1 1 d . . . . .
H7 H -0.5026 0.2499 0.0671 0.021 Uiso 1 1 calc R U . . .
C8 C -0.3210(3) 0.08927(11) 0.06797(7) 0.0202(3) Uani 1 1 d . . . . .
H8 H -0.4776 0.0891 0.0693 0.024 Uiso 1 1 calc R U . . .
C11 C -0.2403(3) 0.00703(12) 0.09922(8) 0.0280(4) Uani 1 1 d . . . . .
H11A H -0.088 0.0029 0.0955 0.042 Uiso 1 1 calc R U . . .
H11B H -0.3069 -0.0457 0.0824 0.042 Uiso 1 1 calc R U . . .
H11C H -0.274 0.011 0.1399 0.042 Uiso 1 1 calc R U . . .
C10 C -0.2592(3) 0.08733(13) 0.00455(7) 0.0264(4) Uani 1 1 d . . . . .
H10A H -0.3224 0.138 -0.0156 0.04 Uiso 1 1 calc R U . . .
H10B H -0.3095 0.0323 -0.0132 0.04 Uiso 1 1 calc R U . . .
H10C H -0.1062 0.0905 0.0022 0.04 Uiso 1 1 calc R U . . .
C3 C -0.0460(2) 0.18420(11) 0.12193(6) 0.0149(3) Uani 1 1 d . . . . .
H3 H 0.0422 0.1339 0.1264 0.018 Uiso 1 1 calc R U . . .
N1 N -0.12650(19) 0.19351(9) 0.25249(5) 0.0111(2) Uani 1 1 d . . . . .
C17 C -0.0387(2) 0.25224(10) 0.28919(6) 0.0122(3) Uani 1 1 d . . . . .
H17 H -0.0612 0.3136 0.2825 0.015 Uiso 1 1 calc R U . . .
C16 C 0.0831(2) 0.22686(10) 0.33619(6) 0.0120(3) Uani 1 1 d . . . . .
H16 H 0.1408 0.2701 0.3616 0.014 Uiso 1 1 calc R U . . .
C15 C 0.1203(2) 0.13701(10) 0.34589(6) 0.0109(3) Uani 1 1 d . . . . .
C14 C 0.0321(2) 0.07622(10) 0.30749(6) 0.0125(3) Uani 1 1 d . . . . .
H14 H 0.0551 0.0146 0.3127 0.015 Uiso 1 1 calc R U . . .
C13 C -0.0894(2) 0.10659(10) 0.26161(6) 0.0126(3) Uani 1 1 d . . . . .
H13 H -0.149 0.0647 0.2355 0.015 Uiso 1 1 calc R U . . .
C18 C 0.2395(2) 0.10497(10) 0.39782(6) 0.0108(3) Uani 1 1 d . . . . .
N2 N 0.43357(19) 0.13498(8) 0.40695(5) 0.0116(2) Uani 1 1 d . . . . .
C19 C 0.5578(2) 0.10909(11) 0.45811(7) 0.0167(3) Uani 1 1 d . . . . .
H19A H 0.69 0.0809 0.4463 0.02 Uiso 1 1 calc R U . . .
H19B H 0.4786 0.0653 0.4805 0.02 Uiso 1 1 calc R U . . .
C20 C 0.6075(3) 0.18911(12) 0.49517(7) 0.0198(3) Uani 1 1 d . . . . .
H20A H 0.686 0.1695 0.5301 0.024 Uiso 1 1 calc R U . . .
H20B H 0.4746 0.2161 0.5074 0.024 Uiso 1 1 calc R U . . .
C21 C 0.5934(2) 0.28229(10) 0.39499(6) 0.0153(3) Uani 1 1 d . . . . .
H21A H 0.4594 0.3105 0.4052 0.018 Uiso 1 1 calc R U . . .
H21B H 0.6627 0.3209 0.3669 0.018 Uiso 1 1 calc R U . . .
C22 C 0.5487(2) 0.19235(10) 0.36765(6) 0.0120(3) Uani 1 1 d . . . . .
H22A H 0.4649 0.2006 0.3317 0.014 Uiso 1 1 calc R U . . .
H22B H 0.6826 0.1636 0.3578 0.014 Uiso 1 1 calc R U . . .
H1O H 0.168(5) 0.489(2) 0.3253(13) 0.071(10) Uiso 1 1 d . . . . .
H1P H 0.310(5) 0.420(2) 0.3060(14) 0.076(10) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
Ru1 N1 2.1067(12) . ?
Ru1 C4 2.1662(15) . ?
Ru1 C6 2.1778(15) . ?
Ru1 C3 2.1827(15) . ?
Ru1 C7 2.1875(15) . ?
Ru1 C5 2.1929(15) . ?
Ru1 C2 2.2025(15) . ?
Ru1 Cl1 2.4193(4) . ?
Ru1 Cl2 2.4284(4) . ?
S1 C18 1.6748(15) . ?
S2 C20 1.8108(17) . ?
S2 C21 1.8152(16) . ?
C12 C5 1.504(2) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
O1 H1O 0.94(3) . ?
O1 H1P 0.96(3) . ?
C5 C4 1.413(2) . ?
C5 C6 1.432(2) . ?
C2 C3 1.414(2) . ?
C2 C7 1.440(2) . ?
C2 C8 1.512(2) . ?
C4 C3 1.427(2) . ?
C4 H4 0.95 . ?
C6 C7 1.400(2) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 C11 1.524(2) . ?
C8 C10 1.541(2) . ?
C8 H8 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C3 H3 0.95 . ?
N1 C17 1.345(2) . ?
N1 C13 1.3500(19) . ?
C17 C16 1.382(2) . ?
C17 H17 0.95 . ?
C16 C15 1.395(2) . ?
C16 H16 0.95 . ?
C15 C14 1.392(2) . ?
C15 C18 1.4942(19) . ?
C14 C13 1.384(2) . ?
C14 H14 0.95 . ?
C13 H13 0.95 . ?
C18 N2 1.3306(19) . ?
N2 C19 1.4688(18) . ?
N2 C22 1.4715(18) . ?
C19 C20 1.515(2) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.525(2) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?

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 Ru1 C4 86.91(5) . . ?
N1 Ru1 C6 147.37(6) . . ?
C4 Ru1 C6 68.16(6) . . ?
N1 Ru1 C3 92.73(5) . . ?
C4 Ru1 C3 38.31(6) . . ?
C6 Ru1 C3 80.75(6) . . ?
N1 Ru1 C7 160.30(5) . . ?
C4 Ru1 C7 80.56(6) . . ?
C6 Ru1 C7 37.40(6) . . ?
C3 Ru1 C7 68.07(6) . . ?
N1 Ru1 C5 109.61(5) . . ?
C4 Ru1 C5 37.81(6) . . ?
C6 Ru1 C5 38.26(6) . . ?
C3 Ru1 C5 69.01(6) . . ?
C7 Ru1 C5 68.60(6) . . ?
N1 Ru1 C2 122.59(5) . . ?
C4 Ru1 C2 68.77(6) . . ?
C6 Ru1 C2 68.70(6) . . ?
C3 Ru1 C2 37.63(6) . . ?
C7 Ru1 C2 38.29(6) . . ?
C5 Ru1 C2 82.06(6) . . ?
N1 Ru1 Cl1 86.29(3) . . ?
C4 Ru1 Cl1 150.64(4) . . ?
C6 Ru1 Cl1 125.69(5) . . ?
C3 Ru1 Cl1 113.65(4) . . ?
C7 Ru1 Cl1 97.21(5) . . ?
C5 Ru1 Cl1 163.95(4) . . ?
C2 Ru1 Cl1 91.26(4) . . ?
N1 Ru1 Cl2 87.25(4) . . ?
C4 Ru1 Cl2 121.96(4) . . ?
C6 Ru1 Cl2 88.59(4) . . ?
C3 Ru1 Cl2 160.14(4) . . ?
C7 Ru1 Cl2 112.27(4) . . ?
C5 Ru1 Cl2 92.29(4) . . ?
C2 Ru1 Cl2 149.86(4) . . ?
Cl1 Ru1 Cl2 86.177(14) . . ?
C20 S2 C21 97.57(7) . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H1O O1 H1P 101(3) . . ?
C4 C5 C6 117.63(15) . . ?
C4 C5 C12 121.09(15) . . ?
C6 C5 C12 121.20(15) . . ?
C4 C5 Ru1 70.07(9) . . ?
C6 C5 Ru1 70.30(9) . . ?
C12 C5 Ru1 128.19(11) . . ?
C3 C2 C7 117.96(15) . . ?
C3 C2 C8 122.90(14) . . ?
C7 C2 C8 119.12(14) . . ?
C3 C2 Ru1 70.43(9) . . ?
C7 C2 Ru1 70.29(9) . . ?
C8 C2 Ru1 132.10(11) . . ?
C5 C4 C3 121.57(15) . . ?
C5 C4 Ru1 72.11(9) . . ?
C3 C4 Ru1 71.47(9) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
Ru1 C4 H4 129.8 . . ?
C7 C6 C5 121.27(15) . . ?
C7 C6 Ru1 71.67(9) . . ?
C5 C6 Ru1 71.44(9) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
Ru1 C6 H6 130.2 . . ?
C6 C7 C2 121.02(15) . . ?
C6 C7 Ru1 70.92(9) . . ?
C2 C7 Ru1 71.42(8) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
Ru1 C7 H7 131 . . ?
C2 C8 C11 114.42(14) . . ?
C2 C8 C10 107.49(14) . . ?
C11 C8 C10 110.61(15) . . ?
C2 C8 H8 108 . . ?
C11 C8 H8 108 . . ?
C10 C8 H8 108 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C3 C4 120.54(14) . . ?
C2 C3 Ru1 71.94(9) . . ?
C4 C3 Ru1 70.22(8) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
Ru1 C3 H3 130.8 . . ?
C17 N1 C13 118.22(13) . . ?
C17 N1 Ru1 120.07(10) . . ?
C13 N1 Ru1 121.26(10) . . ?
N1 C17 C16 122.59(14) . . ?
N1 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C16 C15 119.24(14) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C14 C15 C16 118.23(13) . . ?
C14 C15 C18 119.82(13) . . ?
C16 C15 C18 121.83(13) . . ?
C13 C14 C15 119.25(14) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N1 C13 C14 122.45(14) . . ?
N1 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
N2 C18 C15 118.15(13) . . ?
N2 C18 S1 124.87(11) . . ?
C15 C18 S1 116.98(11) . . ?
C18 N2 C19 121.35(12) . . ?
C18 N2 C22 125.32(12) . . ?
C19 N2 C22 113.28(12) . . ?
N2 C19 C20 110.61(13) . . ?
N2 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 S2 113.13(11) . . ?
C19 C20 H20A 109 . . ?
S2 C20 H20A 109 . . ?
C19 C20 H20B 109 . . ?
S2 C20 H20B 109 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 S2 111.56(11) . . ?
C22 C21 H21A 109.3 . . ?
S2 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
S2 C21 H21B 109.3 . . ?
H21A C21 H21B 108 . . ?
N2 C22 C21 110.80(12) . . ?
N2 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2154932'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;university of Washington
United States of America
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;

_audit_creation_date             2020-02-27T13:17:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H27 Cl2 N2 O Rh S, C H2 Cl2'
_chemical_formula_sum            'C21 H29 Cl4 N2 O Rh S'
_chemical_formula_weight         602.23

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_Int_Tables_number      62
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.5828(7)
_cell_length_b                   11.3841(16)
_cell_length_c                   26.096(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2549.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    1659
_cell_measurement_theta_min      3.94
_cell_measurement_theta_max      28.049

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             1224

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.89146
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.871

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      291(2)
_diffrn_ambient_environment      air
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 8.064
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0005067
_diffrn_orient_matrix_ub_12      -0.0234736
_diffrn_orient_matrix_ub_13      0.0314016
_diffrn_orient_matrix_ub_21      0.0331917
_diffrn_orient_matrix_ub_22      0.0126028
_diffrn_orient_matrix_ub_23      0.0492201
_diffrn_orient_matrix_ub_31      -0.0756867
_diffrn_orient_matrix_ub_32      0.0053776
_diffrn_orient_matrix_ub_33      0.0217542
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_number            7038
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.358
_diffrn_reflns_theta_max         28.966
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.872
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.872
_reflns_Friedel_fraction_full    0.782
_reflns_Friedel_fraction_max     0.588
_reflns_Friedel_coverage         0
_reflns_number_total             3097
_reflns_number_gt                2382
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+1.6002P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3097
_refine_ls_number_parameters     198
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0

_refine_diff_density_max         0.495
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.8323(5) 0.6799(5) 0.70244(15) 0.049(3) Uani 0.5 1 d G U P A -1
C2 C 0.7247(5) 0.6629(4) 0.66176(18) 0.043(2) Uani 0.5 1 d G U P A -1
C3 C 0.6783(3) 0.7752(5) 0.64362(13) 0.040(3) Uani 0.5 1 d G U P A -1
C4 C 0.7571(5) 0.8616(5) 0.67308(17) 0.037(2) Uani 0.5 1 d G U P A -1
C5 C 0.8523(4) 0.8027(6) 0.70943(14) 0.041(3) Uani 0.5 1 d G U P A -1
C6 C 0.9115(8) 0.5843(7) 0.7329(3) 0.101(5) Uani 0.5 1 d G U P A -1
H6A H 0.855 0.5121 0.7289 0.152 Uiso 0.5 1 calc R U P A -1
H6B H 0.9135 0.6058 0.7685 0.152 Uiso 0.5 1 calc R U P A -1
H6C H 1.0161 0.5742 0.7207 0.152 Uiso 0.5 1 calc R U P A -1
C7 C 0.6695(10) 0.5460(5) 0.6414(3) 0.102(5) Uani 0.5 1 d G U P A -1
H7A H 0.7578 0.4992 0.6318 0.154 Uiso 0.5 1 calc R U P A -1
H7B H 0.6044 0.5586 0.612 0.154 Uiso 0.5 1 calc R U P A -1
H7C H 0.6111 0.5059 0.6675 0.154 Uiso 0.5 1 calc R U P A -1
C8 C 0.5650(5) 0.7986(6) 0.60057(17) 0.088(5) Uani 0.5 1 d G U P A -1
H8A H 0.5044 0.8671 0.6084 0.133 Uiso 0.5 1 calc R U P A -1
H8B H 0.497 0.7322 0.5966 0.133 Uiso 0.5 1 calc R U P A -1
H8C H 0.6215 0.8112 0.5693 0.133 Uiso 0.5 1 calc R U P A -1
C9 C 0.7424(10) 0.9929(5) 0.6668(3) 0.079(4) Uani 0.5 1 d G U P A -1
H9A H 0.6969 1.0102 0.6341 0.118 Uiso 0.5 1 calc R U P A -1
H9B H 0.8437 1.0283 0.669 0.118 Uiso 0.5 1 calc R U P A -1
H9C H 0.6771 1.0238 0.6935 0.118 Uiso 0.5 1 calc R U P A -1
C10 C 0.9565(7) 0.8605(7) 0.7486(2) 0.087(5) Uani 0.5 1 d G U P A -1
H10A H 0.915 0.9362 0.7574 0.13 Uiso 0.5 1 calc R U P A -1
H10B H 1.0592 0.8698 0.7346 0.13 Uiso 0.5 1 calc R U P A -1
H10C H 0.9616 0.8123 0.7788 0.13 Uiso 0.5 1 calc R U P A -1
C11 C 0.8953(4) 0.8500(4) 0.52625(15) 0.0419(9) Uani 1 1 d . . . . .
H11 H 0.8931 0.9202 0.5444 0.05 Uiso 1 1 calc R U . . .
C12 C 0.8898(4) 0.8543(4) 0.47341(15) 0.0456(10) Uani 1 1 d . . . . .
H12 H 0.8847 0.9261 0.4565 0.055 Uiso 1 1 calc R U . . .
C13 C 0.8920(5) 0.75 0.4459(2) 0.0422(14) Uani 1 2 d S T P B .
C14 C 0.9156(6) 0.75 0.3899(2) 0.0526(17) Uani 1 2 d S T P . .
N2 N 0.7971(6) 0.7051(5) 0.3601(2) 0.0343(14) Uani 0.5 1 d . U P B -1
O1 O 0.5414(6) 0.7766(9) 0.2971(2) 0.066(3) Uani 0.5 1 d . U P B -1
C15 C 0.6390(8) 0.6878(8) 0.3793(3) 0.050(2) Uani 0.5 1 d . U P B -1
H15A H 0.6349 0.7039 0.4157 0.06 Uiso 0.5 1 calc R U P B -1
H15B H 0.6064 0.6072 0.3737 0.06 Uiso 0.5 1 calc R U P B -1
C16 C 0.5302(9) 0.7730(15) 0.3500(3) 0.064(4) Uani 0.5 1 d . U P B -1
H16A H 0.4236 0.7529 0.3587 0.077 Uiso 0.5 1 calc R U P B -1
H16B H 0.5493 0.8516 0.3628 0.077 Uiso 0.5 1 calc R U P B -1
C17 C 0.6944(10) 0.7753(14) 0.2799(3) 0.072(4) Uani 0.5 1 d . U P B -1
H17A H 0.7352 0.8544 0.2833 0.086 Uiso 0.5 1 calc R U P B -1
H17B H 0.6927 0.7571 0.2436 0.086 Uiso 0.5 1 calc R U P B -1
C18 C 0.8088(9) 0.6928(8) 0.3052(3) 0.053(2) Uani 0.5 1 d . U P B -1
H18A H 0.7858 0.6124 0.2954 0.064 Uiso 0.5 1 calc R U P B -1
H18B H 0.9138 0.7112 0.2941 0.064 Uiso 0.5 1 calc R U P B -1
C19 C 0.2865(7) 0.75 0.5006(3) 0.0566(17) Uani 1 2 d S T P . .
H19A H 0.1923 0.75 0.4801 0.068 Uiso 1 2 calc R U P . .
H19B H 0.2557 0.75 0.5364 0.068 Uiso 1 2 calc R U P . .
Cl1 Cl 1.12337(12) 0.89901(10) 0.62535(4) 0.0528(3) Uani 1 1 d . . . . .
Cl2 Cl 0.39120(19) 0.87668(14) 0.48787(6) 0.0930(5) Uani 1 1 d . . . . .
N1 N 0.9037(4) 0.75 0.55219(16) 0.0344(10) Uani 1 2 d S T P A .
Rh1 Rh 0.92526(4) 0.75 0.63326(2) 0.03155(14) Uani 1 2 d S T P . .
S1 S 1.09596(17) 0.75 0.36980(7) 0.0754(7) Uani 1 2 d S T P B .



#----------------------------------------------------------------------------#
#                   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
C1 C2 1.42 . ?
C1 C5 1.42 . ?
C1 C6 1.5095 . ?
C1 Rh1 2.129(4) . ?
C2 C3 1.42 . ?
C2 C7 1.5095 . ?
C2 Rh1 2.121(5) . ?
C3 C4 1.42 . ?
C3 C8 1.5095 . ?
C3 Rh1 2.156(3) . ?
C4 C5 1.42 . ?
C4 C9 1.5095 . ?
C4 Rh1 2.185(5) . ?
C5 C10 1.5095 . ?
C5 Rh1 2.169(4) . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 N1 1.326(4) . ?
C11 C12 1.381(5) . ?
C11 H11 0.93 . ?
C12 C13 1.388(5) . ?
C12 H12 0.93 . ?
C13 C12 1.388(5) 7_575 ?
C13 C14 1.476(7) . ?
C14 N2 1.378(7) . ?
C14 S1 1.635(5) . ?
N2 C18 1.443(9) . ?
N2 C15 1.460(8) . ?
O1 C16 1.385(10) . ?
O1 C17 1.387(9) . ?
C15 C16 1.548(14) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C17 C18 1.510(13) . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 Cl2 1.732(4) . ?
C19 Cl2 1.732(4) 7_575 ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
Cl1 Rh1 2.4107(10) . ?
N1 C11 1.326(4) 7_575 ?
N1 Rh1 2.124(4) . ?
Rh1 Cl1 2.4107(10) 7_575 ?

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
C2 C1 C5 108 . . ?
C2 C1 C6 126 . . ?
C5 C1 C6 126 . . ?
C2 C1 Rh1 70.17(14) . . ?
C5 C1 Rh1 72.2(2) . . ?
C6 C1 Rh1 123.24(15) . . ?
C1 C2 C3 108 . . ?
C1 C2 C7 126 . . ?
C3 C2 C7 126 . . ?
C1 C2 Rh1 70.78(12) . . ?
C3 C2 Rh1 71.95(18) . . ?
C7 C2 Rh1 122.92(19) . . ?
C4 C3 C2 108 . . ?
C4 C3 C8 126 . . ?
C2 C3 C8 126 . . ?
C4 C3 Rh1 72.0(2) . . ?
C2 C3 Rh1 69.3(2) . . ?
C8 C3 Rh1 124.30(10) . . ?
C5 C4 C3 108 . . ?
C5 C4 C9 126 . . ?
C3 C4 C9 126 . . ?
C5 C4 Rh1 70.34(12) . . ?
C3 C4 Rh1 69.79(17) . . ?
C9 C4 Rh1 125.45(19) . . ?
C4 C5 C1 108 . . ?
C4 C5 C10 126 . . ?
C1 C5 C10 126 . . ?
C4 C5 Rh1 71.60(15) . . ?
C1 C5 Rh1 69.2(2) . . ?
C10 C5 Rh1 124.80(14) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 122.9(4) . . ?
N1 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C12 117.7(5) 7_575 . ?
C12 C13 C14 120.9(3) 7_575 . ?
C12 C13 C14 120.9(3) . . ?
N2 C14 C13 117.2(4) . . ?
N2 C14 S1 121.2(4) . . ?
C13 C14 S1 116.6(4) . . ?
C14 N2 C18 123.0(5) . . ?
C14 N2 C15 122.9(6) . . ?
C18 N2 C15 113.0(6) . . ?
C16 O1 C17 112.7(6) . . ?
N2 C15 C16 107.9(7) . . ?
N2 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
N2 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
O1 C16 C15 118.0(9) . . ?
O1 C16 H16A 107.8 . . ?
C15 C16 H16A 107.8 . . ?
O1 C16 H16B 107.8 . . ?
C15 C16 H16B 107.8 . . ?
H16A C16 H16B 107.1 . . ?
O1 C17 C18 118.8(9) . . ?
O1 C17 H17A 107.6 . . ?
C18 C17 H17A 107.6 . . ?
O1 C17 H17B 107.6 . . ?
C18 C17 H17B 107.6 . . ?
H17A C17 H17B 107 . . ?
N2 C18 C17 109.1(7) . . ?
N2 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
N2 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
Cl2 C19 Cl2 112.8(3) . 7_575 ?
Cl2 C19 H19A 109 . . ?
Cl2 C19 H19A 109 7_575 . ?
Cl2 C19 H19B 109 . . ?
Cl2 C19 H19B 109 7_575 . ?
H19A C19 H19B 107.8 . . ?
C11 N1 C11 118.2(5) . 7_575 ?
C11 N1 Rh1 120.9(2) . . ?
C11 N1 Rh1 120.9(2) 7_575 . ?
C2 Rh1 N1 106.17(15) . . ?
C2 Rh1 C1 39.04(8) . . ?
N1 Rh1 C1 144.30(17) . . ?
C2 Rh1 C3 38.77(6) . . ?
N1 Rh1 C3 92.24(14) . . ?
C1 Rh1 C3 64.85(7) . . ?
C2 Rh1 C5 64.76(7) . . ?
N1 Rh1 C5 152.61(16) . . ?
C1 Rh1 C5 38.6 . . ?
C3 Rh1 C5 64.18(8) . . ?
C2 Rh1 C4 64.48(6) . . ?
N1 Rh1 C4 114.59(14) . . ?
C1 Rh1 C4 64.35(7) . . ?
C3 Rh1 C4 38.18(6) . . ?
C5 Rh1 C4 38.07(8) . . ?
C2 Rh1 Cl1 105.87(14) . 7_575 ?
N1 Rh1 Cl1 88.64(8) . 7_575 ?
C1 Rh1 Cl1 94.21(14) . 7_575 ?
C3 Rh1 Cl1 142.92(14) . 7_575 ?
C5 Rh1 Cl1 118.48(15) . 7_575 ?
C4 Rh1 Cl1 156.28(13) . 7_575 ?
C2 Rh1 Cl1 158.65(14) . . ?
N1 Rh1 Cl1 88.64(8) . . ?
C1 Rh1 Cl1 126.92(15) . . ?
C3 Rh1 Cl1 127.64(14) . . ?
C5 Rh1 Cl1 95.02(14) . . ?
C4 Rh1 Cl1 95.59(13) . . ?
Cl1 Rh1 Cl1 89.44(6) 7_575 . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2154934'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;university of Washington
United States of America
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;

_audit_creation_date             2019-08-19T10:03:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H27 Cl2 N2 Rh S2, C H2 Cl2'
_chemical_formula_sum            'C21 H29 Cl4 N2 Rh S2'
_chemical_formula_weight         618.29

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1857(12)
_cell_length_b                   26.677(3)
_cell_length_c                   8.4915(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.582(6)
_cell_angle_gamma                90
_cell_volume                     2533.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      28.18
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1
;
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.832

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.057644
_diffrn_orient_matrix_ub_12      -0.073831
_diffrn_orient_matrix_ub_13      -0.016393
_diffrn_orient_matrix_ub_21      -0.044217
_diffrn_orient_matrix_ub_22      0.011363
_diffrn_orient_matrix_ub_23      -0.032407
_diffrn_orient_matrix_ub_31      0.05226
_diffrn_orient_matrix_ub_32      0.091051
_diffrn_orient_matrix_ub_33      -0.009248
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_number            77503
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.527
_diffrn_reflns_theta_max         26.611
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.978
_reflns_Friedel_coverage         0
_reflns_number_total             5216
_reflns_number_gt                4819
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1382P)²+10.7593P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5216
_refine_ls_number_parameters     306
_refine_ls_number_restraints     116
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.2094
_refine_ls_wR_factor_gt          0.2014
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.347
_refine_diff_density_min         -2.747
_refine_diff_density_rms         0.173

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.8121(8) -0.1441(3) 0.3133(9) 0.0218(16) Uani 1 1 d . . . . .
C2 C 0.8907(8) -0.1741(3) 0.2230(9) 0.0241(16) Uani 1 1 d . . . . .
C3 C 0.8191(9) -0.2096(3) 0.1360(10) 0.0295(19) Uani 1 1 d . . . . .
C4 C 0.6963(8) -0.2014(3) 0.1742(9) 0.0259(18) Uani 1 1 d . . . . .
C5 C 0.6913(8) -0.1600(3) 0.2828(9) 0.0260(17) Uani 1 1 d . . . . .
C6 C 0.8488(9) -0.1034(3) 0.4266(10) 0.0307(19) Uani 1 1 d . . . . .
H6A H 0.7881 -0.0769 0.4259 0.046 Uiso 1 1 calc R U . . .
H6B H 0.9258 -0.0894 0.3948 0.046 Uiso 1 1 calc R U . . .
H6C H 0.8562 -0.1174 0.533 0.046 Uiso 1 1 calc R U . . .
C7 C 1.0249(9) -0.1710(4) 0.2227(13) 0.041(2) Uani 1 1 d . . . . .
H7A H 1.05 -0.1368 0.25 0.061 Uiso 1 1 calc R U . . .
H7B H 1.0543 -0.1795 0.1177 0.061 Uiso 1 1 calc R U . . .
H7C H 1.058 -0.1946 0.3001 0.061 Uiso 1 1 calc R U . . .
C8 C 0.8667(10) -0.2506(4) 0.0342(12) 0.044(2) Uani 1 1 d . . . . .
H8A H 0.901 -0.2771 0.1008 0.066 Uiso 1 1 calc R U . . .
H8B H 0.9286 -0.2371 -0.0347 0.066 Uiso 1 1 calc R U . . .
H8C H 0.8015 -0.2646 -0.0301 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5925(10) -0.2312(3) 0.1142(12) 0.042(2) Uani 1 1 d . . . . .
H9A H 0.6061 -0.2405 0.0042 0.062 Uiso 1 1 calc R U . . .
H9B H 0.5195 -0.2111 0.1211 0.062 Uiso 1 1 calc R U . . .
H9C H 0.5839 -0.2616 0.1779 0.062 Uiso 1 1 calc R U . . .
C10 C 0.5839(9) -0.1396(4) 0.3627(12) 0.034(2) Uani 1 1 d . . . . .
H10A H 0.5739 -0.1566 0.4642 0.052 Uiso 1 1 calc R U . . .
H10B H 0.513 -0.1454 0.2965 0.052 Uiso 1 1 calc R U . . .
H10C H 0.5942 -0.1036 0.3802 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6465(8) -0.0336(3) 0.1031(9) 0.0238(17) Uani 1 1 d . . . . .
H11 H 0.5768 -0.0539 0.1076 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6353(9) 0.0187(3) 0.1111(9) 0.0275(18) Uani 1 1 d . . . . .
H12 H 0.559 0.0339 0.1208 0.033 Uiso 1 1 calc R U . . .
C14 C 0.8497(8) 0.0244(3) 0.1038(9) 0.0255(17) Uani 1 1 d . . . . .
H14 H 0.9213 0.0435 0.109 0.031 Uiso 1 1 calc R U . . .
C15 C 0.8535(7) -0.0274(3) 0.0950(9) 0.0208(15) Uani 1 1 d . . . . .
H15 H 0.9291 -0.0436 0.0931 0.025 Uiso 1 1 calc R U . . .
N1 N 0.7538(6) -0.0557(2) 0.0893(7) 0.0217(13) Uani 1 1 d . . . . .
C13 C 0.7380(8) 0.0478(3) 0.1046(8) 0.0241(17) Uani 1 1 d . . . . .
N2 N 0.7787(9) 0.1321(3) 0.2016(10) 0.0228(17) Uani 0.848(5) 1 d D . P A 1
C16 C 0.7351(9) 0.1035(3) 0.0844(10) 0.0216(19) Uani 0.848(5) 1 d D . P A 1
C17 C 0.8046(9) 0.1136(3) 0.3603(11) 0.0246(19) Uani 0.848(5) 1 d D . P A 1
H17A H 0.8835 0.1264 0.3955 0.03 Uiso 0.848(5) 1 calc R U P A 1
H17B H 0.8088 0.0765 0.3581 0.03 Uiso 0.848(5) 1 calc R U P A 1
C18 C 0.7111(10) 0.1296(3) 0.4755(11) 0.026(2) Uani 0.848(5) 1 d D . P A 1
H18A H 0.7299 0.1151 0.5801 0.032 Uiso 0.848(5) 1 calc R U P A 1
H18B H 0.6323 0.1165 0.441 0.032 Uiso 0.848(5) 1 calc R U P A 1
C19 C 0.6815(11) 0.2104(4) 0.2847(12) 0.031(2) Uani 0.848(5) 1 d D U P A 1
H19A H 0.6039 0.1964 0.2487 0.037 Uiso 0.848(5) 1 calc R U P A 1
H19B H 0.6794 0.2471 0.2684 0.037 Uiso 0.848(5) 1 calc R U P A 1
C20 C 0.7805(12) 0.1881(3) 0.1888(12) 0.031(2) Uani 0.848(5) 1 d D U P A 1
H20A H 0.7705 0.1981 0.0772 0.038 Uiso 0.848(5) 1 calc R U P A 1
H20B H 0.8585 0.201 0.2271 0.038 Uiso 0.848(5) 1 calc R U P A 1
S1 S 0.6858(17) 0.1227(5) -0.0911(5) 0.0310(12) Uani 0.848(5) 1 d D U P A 1
S2 S 0.7027(3) 0.19704(9) 0.4923(3) 0.0293(6) Uani 0.848(5) 1 d D U P A 1
N2B N 0.698(4) 0.1299(11) 0.200(3) 0.0228(17) Uani 0.152(5) 1 d D U P A 2
C16B C 0.689(5) 0.0995(15) 0.073(4) 0.0208(15) Uani 0.152(5) 1 d D U P A 2
C17B C 0.686(4) 0.1129(13) 0.363(3) 0.0216(19) Uani 0.152(5) 1 d D U P A 2
H17C H 0.6843 0.0758 0.3654 0.026 Uiso 0.152(5) 1 calc R U P A 2
H17D H 0.6088 0.1252 0.4051 0.026 Uiso 0.152(5) 1 calc R U P A 2
C18B C 0.786(4) 0.1314(8) 0.465(5) 0.0246(19) Uani 0.152(5) 1 d D U P A 2
H18C H 0.8633 0.1214 0.4188 0.03 Uiso 0.152(5) 1 calc R U P A 2
H18D H 0.7805 0.1158 0.5707 0.03 Uiso 0.152(5) 1 calc R U P A 2
C19B C 0.752(6) 0.2151(11) 0.283(3) 0.026(2) Uani 0.152(5) 1 d D U P A 2
H19C H 0.6662 0.2231 0.2693 0.032 Uiso 0.152(5) 1 calc R U P A 2
H19D H 0.7989 0.2452 0.2547 0.032 Uiso 0.152(5) 1 calc R U P A 2
C20B C 0.785(5) 0.1729(15) 0.178(4) 0.031(2) Uani 0.152(5) 1 d D U P A 2
H20C H 0.8671 0.1616 0.2021 0.037 Uiso 0.152(5) 1 calc R U P A 2
H20D H 0.7817 0.1842 0.0667 0.037 Uiso 0.152(5) 1 calc R U P A 2
S1B S 0.691(10) 0.120(3) -0.112(4) 0.0310(12) Uani 0.152(5) 1 d D U P A 2
S2B S 0.7817(17) 0.1989(5) 0.4850(15) 0.0293(6) Uani 0.152(5) 1 d D U P A 2
Cl1 Cl 0.9185(2) -0.12304(7) -0.1323(2) 0.0255(4) Uani 1 1 d . U . . .
Cl2 Cl 0.6163(2) -0.13070(8) -0.1362(3) 0.0297(5) Uani 1 1 d . U . . .
Cl3 Cl 0.896(3) 0.0103(11) 0.648(4) 0.0291(6) Uani 0.41(7) 1 d D U P B 1
C21 C 0.754(4) -0.0135(18) 0.703(3) 0.021(4) Uani 0.41(7) 1 d D U P B 1
H21A H 0.7304 0.0014 0.8047 0.025 Uiso 0.41(7) 1 calc R U P B 1
H21B H 0.759 -0.0503 0.7164 0.025 Uiso 0.41(7) 1 calc R U P B 1
Cl4 Cl 0.644(2) 0.0012(6) 0.556(3) 0.0291(6) Uani 0.41(7) 1 d D . P B 1
Cl3B Cl 0.8848(19) 0.0107(7) 0.638(2) 0.0291(6) Uani 0.59(7) 1 d D . P B 2
C21B C 0.745(3) -0.0059(12) 0.7207(19) 0.021(4) Uani 0.59(7) 1 d D . P B 2
H21C H 0.726 0.0176 0.8071 0.025 Uiso 0.59(7) 1 calc R U P B 2
H21D H 0.7503 -0.0401 0.7657 0.025 Uiso 0.59(7) 1 calc R U P B 2
Cl4B Cl 0.6285(17) -0.0040(4) 0.5755(17) 0.0291(6) Uani 0.59(7) 1 d D . P B 2
Rh1 Rh 0.76921(7) -0.13491(2) 0.06739(7) 0.0190(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C2 1.418(12) . ?
C1 C5 1.437(12) . ?
C1 C6 1.506(10) . ?
C1 Rh1 2.152(8) . ?
C2 C3 1.440(12) . ?
C2 C7 1.503(13) . ?
C2 Rh1 2.156(7) . ?
C3 C4 1.432(14) . ?
C3 C8 1.496(12) . ?
C3 Rh1 2.147(7) . ?
C4 C5 1.440(11) . ?
C4 C9 1.493(12) . ?
C4 Rh1 2.156(7) . ?
C5 C10 1.488(13) . ?
C5 Rh1 2.141(8) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N1 1.343(11) . ?
C11 C12 1.404(11) . ?
C11 H11 0.95 . ?
C12 C13 1.387(13) . ?
C12 H12 0.95 . ?
C14 C15 1.384(10) . ?
C14 C13 1.398(12) . ?
C14 H14 0.95 . ?
C15 N1 1.346(10) . ?
C15 H15 0.95 . ?
N1 Rh1 2.128(6) . ?
C13 C16 1.496(11) . ?
C13 C16B 1.51(5) . ?
N2 C16 1.343(12) . ?
N2 C17 1.462(12) . ?
N2 C20 1.496(11) . ?
C16 S1 1.665(11) . ?
C17 C18 1.502(14) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 S2 1.807(9) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.503(15) . ?
C19 S2 1.812(10) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
N2B C16B 1.35(2) . ?
N2B C17B 1.46(2) . ?
N2B C20B 1.51(2) . ?
C16B S1B 1.67(2) . ?
C17B C18B 1.50(2) . ?
C17B H17C 0.99 . ?
C17B H17D 0.99 . ?
C18B S2B 1.809(19) . ?
C18B H18C 0.99 . ?
C18B H18D 0.99 . ?
C19B C20B 1.49(2) . ?
C19B S2B 1.80(2) . ?
C19B H19C 0.99 . ?
C19B H19D 0.99 . ?
C20B H20C 0.99 . ?
C20B H20D 0.99 . ?
Cl1 Rh1 2.413(2) . ?
Cl2 Rh1 2.422(2) . ?
Cl3 C21 1.778(9) . ?
C21 Cl4 1.786(9) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
Cl3B C21B 1.777(9) . ?
C21B Cl4B 1.786(9) . ?
C21B H21C 0.99 . ?
C21B H21D 0.99 . ?

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
C2 C1 C5 108.9(7) . . ?
C2 C1 C6 125.8(8) . . ?
C5 C1 C6 125.3(8) . . ?
C2 C1 Rh1 70.9(4) . . ?
C5 C1 Rh1 70.0(4) . . ?
C6 C1 Rh1 126.5(5) . . ?
C1 C2 C3 107.6(8) . . ?
C1 C2 C7 126.5(8) . . ?
C3 C2 C7 125.8(8) . . ?
C1 C2 Rh1 70.6(4) . . ?
C3 C2 Rh1 70.1(4) . . ?
C7 C2 Rh1 126.6(6) . . ?
C4 C3 C2 108.3(7) . . ?
C4 C3 C8 126.2(8) . . ?
C2 C3 C8 125.4(9) . . ?
C4 C3 Rh1 70.9(5) . . ?
C2 C3 Rh1 70.8(4) . . ?
C8 C3 Rh1 128.0(7) . . ?
C3 C4 C5 107.8(7) . . ?
C3 C4 C9 125.9(8) . . ?
C5 C4 C9 126.3(9) . . ?
C3 C4 Rh1 70.3(4) . . ?
C5 C4 Rh1 69.9(4) . . ?
C9 C4 Rh1 126.2(6) . . ?
C1 C5 C4 107.4(7) . . ?
C1 C5 C10 124.9(8) . . ?
C4 C5 C10 127.5(8) . . ?
C1 C5 Rh1 70.9(4) . . ?
C4 C5 Rh1 71.0(4) . . ?
C10 C5 Rh1 127.8(6) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 121.4(8) . . ?
N1 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 118.7(8) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C15 C14 C13 118.3(8) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
N1 C15 C14 122.4(8) . . ?
N1 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C11 N1 C15 119.4(6) . . ?
C11 N1 Rh1 121.1(5) . . ?
C15 N1 Rh1 119.5(5) . . ?
C12 C13 C14 119.4(7) . . ?
C12 C13 C16 122.9(8) . . ?
C14 C13 C16 117.5(8) . . ?
C12 C13 C16B 103(2) . . ?
C14 C13 C16B 137(2) . . ?
C16 N2 C17 123.9(7) . . ?
C16 N2 C20 121.3(8) . . ?
C17 N2 C20 113.7(7) . . ?
N2 C16 C13 118.2(7) . . ?
N2 C16 S1 127.0(8) . . ?
C13 C16 S1 114.6(8) . . ?
N2 C17 C18 111.8(8) . . ?
N2 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N2 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 S2 111.8(7) . . ?
C17 C18 H18A 109.3 . . ?
S2 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
S2 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 S2 111.1(8) . . ?
C20 C19 H19A 109.4 . . ?
S2 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
S2 C19 H19B 109.4 . . ?
H19A C19 H19B 108 . . ?
N2 C20 C19 110.2(9) . . ?
N2 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
N2 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C18 S2 C19 97.2(5) . . ?
C16B N2B C17B 124(2) . . ?
C16B N2B C20B 113(2) . . ?
C17B N2B C20B 115(2) . . ?
N2B C16B C13 113(3) . . ?
N2B C16B S1B 124(3) . . ?
C13 C16B S1B 117(4) . . ?
N2B C17B C18B 111(2) . . ?
N2B C17B H17C 109.3 . . ?
C18B C17B H17C 109.3 . . ?
N2B C17B H17D 109.3 . . ?
C18B C17B H17D 109.3 . . ?
H17C C17B H17D 108 . . ?
C17B C18B S2B 111(2) . . ?
C17B C18B H18C 109.4 . . ?
S2B C18B H18C 109.4 . . ?
C17B C18B H18D 109.4 . . ?
S2B C18B H18D 109.4 . . ?
H18C C18B H18D 108 . . ?
C20B C19B S2B 110(2) . . ?
C20B C19B H19C 109.6 . . ?
S2B C19B H19C 109.6 . . ?
C20B C19B H19D 109.6 . . ?
S2B C19B H19D 109.6 . . ?
H19C C19B H19D 108.1 . . ?
C19B C20B N2B 110(3) . . ?
C19B C20B H20C 109.7 . . ?
N2B C20B H20C 109.7 . . ?
C19B C20B H20D 109.7 . . ?
N2B C20B H20D 109.7 . . ?
H20C C20B H20D 108.2 . . ?
C19B S2B C18B 98.9(14) . . ?
Cl3 C21 Cl4 110.4(6) . . ?
Cl3 C21 H21A 109.6 . . ?
Cl4 C21 H21A 109.6 . . ?
Cl3 C21 H21B 109.6 . . ?
Cl4 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
Cl3B C21B Cl4B 111.0(5) . . ?
Cl3B C21B H21C 109.4 . . ?
Cl4B C21B H21C 109.4 . . ?
Cl3B C21B H21D 109.4 . . ?
Cl4B C21B H21D 109.4 . . ?
H21C C21B H21D 108 . . ?
N1 Rh1 C5 101.6(3) . . ?
N1 Rh1 C3 156.7(3) . . ?
C5 Rh1 C3 65.5(3) . . ?
N1 Rh1 C1 92.7(3) . . ?
C5 Rh1 C1 39.1(3) . . ?
C3 Rh1 C1 64.9(3) . . ?
N1 Rh1 C4 138.5(3) . . ?
C5 Rh1 C4 39.2(3) . . ?
C3 Rh1 C4 38.9(4) . . ?
C1 Rh1 C4 65.1(3) . . ?
N1 Rh1 C2 118.6(3) . . ?
C5 Rh1 C2 65.4(3) . . ?
C3 Rh1 C2 39.1(3) . . ?
C1 Rh1 C2 38.4(3) . . ?
C4 Rh1 C2 65.3(3) . . ?
N1 Rh1 Cl1 89.33(18) . . ?
C5 Rh1 Cl1 158.7(2) . . ?
C3 Rh1 Cl1 97.6(3) . . ?
C1 Rh1 Cl1 123.2(3) . . ?
C4 Rh1 Cl1 132.1(2) . . ?
C2 Rh1 Cl1 93.3(2) . . ?
N1 Rh1 Cl2 87.66(18) . . ?
C5 Rh1 Cl2 109.5(2) . . ?
C3 Rh1 Cl2 114.6(3) . . ?
C1 Rh1 Cl2 147.9(3) . . ?
C4 Rh1 Cl2 94.1(2) . . ?
C2 Rh1 Cl2 153.7(2) . . ?
Cl1 Rh1 Cl2 88.92(7) . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2154935'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;university of Washington
United States of America
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;

_audit_creation_date             2019-08-30T14:55:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H27 Cl2 Ir N2 S2, C H2 Cl2'
_chemical_formula_sum            'C21 H29 Cl4 Ir N2 S2'
_chemical_formula_weight         707.58

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1464(10)
_cell_length_b                   26.663(2)
_cell_length_c                   8.4706(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.400(5)
_cell_angle_gamma                90
_cell_volume                     2517.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.02
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.471
_shelx_estimated_absorpt_T_max   0.59

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.114014
_diffrn_orient_matrix_ub_12      -0.021867
_diffrn_orient_matrix_ub_13      0.002538
_diffrn_orient_matrix_ub_21      -0.002434
_diffrn_orient_matrix_ub_22      -0.029994
_diffrn_orient_matrix_ub_23      -0.035343
_diffrn_orient_matrix_ub_31      0.030536
_diffrn_orient_matrix_ub_32      0.081679
_diffrn_orient_matrix_ub_33      -0.012294
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.029
_diffrn_reflns_number            79425
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.527
_diffrn_reflns_theta_max         28.487
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             6336
_reflns_number_gt                5833
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+29.7883P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6336
_refine_ls_number_parameters     284
_refine_ls_number_restraints     40
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.387
_refine_diff_density_min         -2.682
_refine_diff_density_rms         0.194

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.3147(3) 0.14471(12) 0.3185(4) 0.0215(17) Uani 1 1 d G . . . .
C2 C 0.1954(3) 0.16128(12) 0.2900(4) 0.0209(16) Uani 1 1 d G . . . .
C3 C 0.2000(3) 0.20189(12) 0.1818(4) 0.0210(16) Uani 1 1 d G . . . .
C4 C 0.3221(3) 0.21042(12) 0.1434(4) 0.0227(16) Uani 1 1 d G . . . .
C5 C 0.3930(3) 0.17508(13) 0.2279(4) 0.0222(16) Uani 1 1 d G . . . .
C6 C 0.3517(4) 0.10226(16) 0.4262(6) 0.034(2) Uani 1 1 d G . . . .
H6A H 0.3576 0.1146 0.535 0.051 Uiso 1 1 calc R U . . .
H6B H 0.4298 0.0892 0.3932 0.051 Uiso 1 1 calc R U . . .
H6C H 0.2917 0.0754 0.4204 0.051 Uiso 1 1 calc R U . . .
C7 C 0.0834(3) 0.13954(19) 0.3621(6) 0.032(2) Uani 1 1 d G . . . .
H7A H 0.0973 0.1043 0.3894 0.049 Uiso 1 1 calc R U . . .
H7B H 0.0169 0.1418 0.2861 0.049 Uiso 1 1 calc R U . . .
H7C H 0.0631 0.1584 0.4576 0.049 Uiso 1 1 calc R U . . .
C8 C 0.0937(4) 0.23091(18) 0.1186(6) 0.036(2) Uani 1 1 d G U . . .
H8A H 0.087 0.2628 0.1754 0.054 Uiso 1 1 calc R U . . .
H8B H 0.0204 0.2112 0.1336 0.054 Uiso 1 1 calc R U . . .
H8C H 0.1048 0.2375 0.0059 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3684(5) 0.25010(17) 0.0323(6) 0.041(2) Uani 1 1 d G U . . .
H9A H 0.3673 0.2828 0.085 0.061 Uiso 1 1 calc R U . . .
H9B H 0.3173 0.2513 -0.0623 0.061 Uiso 1 1 calc R U . . .
H9C H 0.4508 0.2419 0.0019 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5279(3) 0.1706(2) 0.2224(7) 0.037(2) Uani 1 1 d G . . . .
H10A H 0.557 0.1843 0.1223 0.056 Uiso 1 1 calc R U . . .
H10B H 0.5508 0.1352 0.2308 0.056 Uiso 1 1 calc R U . . .
H10C H 0.5634 0.1894 0.3104 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3529(7) 0.0277(3) 0.0941(9) 0.0186(15) Uani 1 1 d . . . . .
H11 H 0.4295 0.0434 0.094 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3471(8) -0.0241(3) 0.1019(9) 0.0223(17) Uani 1 1 d . . . . .
H12 H 0.4183 -0.0436 0.1056 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2362(8) -0.0468(3) 0.1042(8) 0.0207(15) Uani 1 1 d . . . . .
C14 C 0.1355(8) -0.0168(3) 0.1118(10) 0.0260(18) Uani 1 1 d . . . . .
H14 H 0.0583 -0.0314 0.1236 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1479(7) 0.0351(3) 0.1020(9) 0.0207(16) Uani 1 1 d . . . . .
H15 H 0.0782 0.0556 0.1062 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2340(5) -0.1022(4) 0.0826(10) 0.0232(18) Uani 0.818(5) 1 d D . P A 1
C17 C 0.3056(9) -0.1129(4) 0.3587(11) 0.0208(19) Uani 0.818(5) 1 d D U P A 1
H17A H 0.3097 -0.0758 0.3585 0.025 Uiso 0.818(5) 1 calc R U P A 1
H17B H 0.3851 -0.126 0.3909 0.025 Uiso 0.818(5) 1 calc R U P A 1
C18 C 0.2119(10) -0.1301(3) 0.4731(10) 0.024(2) Uani 0.818(5) 1 d D . P A 1
H18A H 0.1328 -0.1167 0.4396 0.029 Uiso 0.818(5) 1 calc R U P A 1
H18B H 0.2306 -0.1162 0.5789 0.029 Uiso 0.818(5) 1 calc R U P A 1
C19 C 0.1799(10) -0.2100(4) 0.2781(12) 0.027(2) Uani 0.818(5) 1 d D . P A 1
H19A H 0.1787 -0.2467 0.2603 0.032 Uiso 0.818(5) 1 calc R U P A 1
H19B H 0.1013 -0.1963 0.2445 0.032 Uiso 0.818(5) 1 calc R U P A 1
C20 C 0.2782(11) -0.1866(3) 0.1797(11) 0.0245(19) Uani 0.818(5) 1 d D . P A 1
H20A H 0.3573 -0.1994 0.2148 0.029 Uiso 0.818(5) 1 calc R U P A 1
H20B H 0.2667 -0.1958 0.0673 0.029 Uiso 0.818(5) 1 calc R U P A 1
N2 N 0.2743(8) -0.1313(3) 0.1975(8) 0.0177(14) Uani 0.818(5) 1 d D . P A 1
S1 S 0.1779(5) -0.1201(3) -0.0931(6) 0.0257(9) Uani 0.818(5) 1 d D . P A 1
S2 S 0.2029(3) -0.19752(9) 0.4864(3) 0.0264(6) Uani 0.818(5) 1 d D . P A 1
C16B C 0.2030(15) -0.1030(12) 0.075(3) 0.0232(18) Uani 0.182(5) 1 d D . P A 2
C17B C 0.188(3) -0.1079(11) 0.367(3) 0.0208(19) Uani 0.182(5) 1 d D . P A 2
H17C H 0.112 -0.115 0.4224 0.025 Uiso 0.182(5) 1 calc R U P A 2
H17D H 0.1979 -0.0711 0.3614 0.025 Uiso 0.182(5) 1 calc R U P A 2
C18B C 0.291(3) -0.1301(8) 0.459(4) 0.024(2) Uani 0.182(5) 1 d D . P A 2
H18C H 0.2932 -0.1145 0.5655 0.029 Uiso 0.182(5) 1 calc R U P A 2
H18D H 0.3669 -0.1215 0.4059 0.029 Uiso 0.182(5) 1 calc R U P A 2
C19B C 0.264(4) -0.2121(11) 0.274(3) 0.027(2) Uani 0.182(5) 1 d D . P A 2
H19C H 0.3392 -0.204 0.2184 0.032 Uiso 0.182(5) 1 calc R U P A 2
H19D H 0.2498 -0.2486 0.2635 0.032 Uiso 0.182(5) 1 calc R U P A 2
C20B C 0.161(3) -0.1841(10) 0.197(4) 0.0245(19) Uani 0.182(5) 1 d D . P A 2
H20C H 0.1541 -0.1947 0.0849 0.029 Uiso 0.182(5) 1 calc R U P A 2
H20D H 0.0855 -0.1925 0.2504 0.029 Uiso 0.182(5) 1 calc R U P A 2
N2B N 0.182(3) -0.1289(9) 0.204(3) 0.0177(14) Uani 0.182(5) 1 d D . P A 2
S1B S 0.198(3) -0.1248(15) -0.111(3) 0.0257(9) Uani 0.182(5) 1 d D . P A 2
S2B S 0.2831(13) -0.1972(4) 0.4820(13) 0.0264(6) Uani 0.182(5) 1 d D . P A 2
C21 C 0.2490(8) 0.0085(3) -0.2892(9) 0.0283(19) Uani 1 1 d . . . . .
H22A H 0.2544 0.0442 -0.2572 0.034 Uiso 1 1 calc R U . . .
H22B H 0.2274 -0.0113 -0.1948 0.034 Uiso 1 1 calc R U . . .
N1 N 0.2543(6) 0.0567(2) 0.0868(7) 0.0171(13) Uani 1 1 d . . . . .
Cl3 Cl 0.1348(2) 0.00186(9) -0.4340(3) 0.0387(5) Uani 1 1 d . . . . .
Cl4 Cl 0.3888(2) -0.01137(8) -0.3579(3) 0.0312(5) Uani 1 1 d . . . . .
Cl1 Cl 0.4172(6) 0.1216(6) -0.1326(9) 0.0212(12) Uani 0.818(5) 1 d D . P A 1
Cl2 Cl 0.1207(4) 0.12902(13) -0.1330(5) 0.0215(8) Uani 0.818(5) 1 d D . P A 1
Ir1 Ir 0.27168(3) 0.13539(2) 0.07135(4) 0.01561(7) Uani 1 1 d D . . . .
Cl2B Cl 0.131(2) 0.1403(9) -0.144(3) 0.0215(8) Uani 0.182(5) 1 d D . P A 2
Cl1B Cl 0.427(3) 0.124(3) -0.121(4) 0.0215(8) Uani 0.182(5) 1 d D . P A 2



#----------------------------------------------------------------------------#
#                   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
C1 C5 1.42 . ?
C1 C2 1.42 . ?
C1 C6 1.5095 . ?
C1 Ir1 2.159(3) . ?
C2 C3 1.42 . ?
C2 C7 1.5095 . ?
C2 Ir1 2.157(3) . ?
C3 C4 1.42 . ?
C3 C8 1.5095 . ?
C3 Ir1 2.161(3) . ?
C4 C5 1.42 . ?
C4 C9 1.5095 . ?
C4 Ir1 2.165(3) . ?
C5 C10 1.5095 . ?
C5 Ir1 2.164(3) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N1 1.345(10) . ?
C11 C12 1.385(11) . ?
C11 H11 0.95 . ?
C12 C13 1.376(12) . ?
C12 H12 0.95 . ?
C13 C14 1.381(12) . ?
C13 C16 1.488(12) . ?
C13 C16B 1.56(3) . ?
C14 C15 1.393(11) . ?
C14 H14 0.95 . ?
C15 N1 1.326(10) . ?
C15 H15 0.95 . ?
C16 N2 1.322(11) . ?
C16 S1 1.680(9) . ?
C17 N2 1.490(11) . ?
C17 C18 1.502(13) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 S2 1.804(9) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.515(13) . ?
C19 S2 1.812(11) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 N2 1.483(10) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C16B N2B 1.314(19) . ?
C16B S1B 1.683(19) . ?
C17B N2B 1.493(19) . ?
C17B C18B 1.50(2) . ?
C17B H17C 0.99 . ?
C17B H17D 0.99 . ?
C18B S2B 1.801(19) . ?
C18B H18C 0.99 . ?
C18B H18D 0.99 . ?
C19B C20B 1.51(2) . ?
C19B S2B 1.814(19) . ?
C19B H19C 0.99 . ?
C19B H19D 0.99 . ?
C20B N2B 1.491(19) . ?
C20B H20C 0.99 . ?
C20B H20D 0.99 . ?
C21 Cl4 1.750(9) . ?
C21 Cl3 1.770(8) . ?
C21 H22A 0.99 . ?
C21 H22B 0.99 . ?
N1 Ir1 2.111(6) . ?
Cl1 Ir1 2.406(4) . ?
Cl2 Ir1 2.412(3) . ?
Ir1 Cl2B 2.403(15) . ?
Ir1 Cl1B 2.406(17) . ?

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
C5 C1 C2 108 . . ?
C5 C1 C6 126 . . ?
C2 C1 C6 126 . . ?
C5 C1 Ir1 71.01(12) . . ?
C2 C1 Ir1 70.72(12) . . ?
C6 C1 Ir1 123.90(10) . . ?
C1 C2 C3 108 . . ?
C1 C2 C7 126 . . ?
C3 C2 C7 126 . . ?
C1 C2 Ir1 70.86(12) . . ?
C3 C2 Ir1 70.94(11) . . ?
C7 C2 Ir1 123.83(11) . . ?
C4 C3 C2 108 . . ?
C4 C3 C8 126 . . ?
C2 C3 C8 126 . . ?
C4 C3 Ir1 70.99(12) . . ?
C2 C3 Ir1 70.66(12) . . ?
C8 C3 Ir1 123.97(11) . . ?
C3 C4 C5 108 . . ?
C3 C4 C9 126 . . ?
C5 C4 C9 126 . . ?
C3 C4 Ir1 70.68(12) . . ?
C5 C4 Ir1 70.81(11) . . ?
C9 C4 Ir1 124.14(11) . . ?
C1 C5 C4 108 . . ?
C1 C5 C10 126 . . ?
C4 C5 C10 126 . . ?
C1 C5 Ir1 70.64(12) . . ?
C4 C5 Ir1 70.89(11) . . ?
C10 C5 Ir1 124.09(11) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 122.5(7) . . ?
N1 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 118.8(8) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 118.4(7) . . ?
C12 C13 C16 116.7(6) . . ?
C14 C13 C16 124.6(7) . . ?
C12 C13 C16B 129.1(8) . . ?
C14 C13 C16B 111.8(8) . . ?
C13 C14 C15 119.5(8) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N1 C15 C14 121.8(8) . . ?
N1 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
N2 C16 C13 119.2(8) . . ?
N2 C16 S1 127.4(7) . . ?
C13 C16 S1 113.4(7) . . ?
N2 C17 C18 109.3(7) . . ?
N2 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N2 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C17 C18 S2 112.6(7) . . ?
C17 C18 H18A 109.1 . . ?
S2 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
S2 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 S2 111.3(7) . . ?
C20 C19 H19A 109.4 . . ?
S2 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
S2 C19 H19B 109.4 . . ?
H19A C19 H19B 108 . . ?
N2 C20 C19 109.3(8) . . ?
N2 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
N2 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C16 N2 C20 121.3(8) . . ?
C16 N2 C17 123.8(7) . . ?
C20 N2 C17 114.5(7) . . ?
C18 S2 C19 97.4(4) . . ?
N2B C16B C13 115(2) . . ?
N2B C16B S1B 126(2) . . ?
C13 C16B S1B 119(2) . . ?
N2B C17B C18B 111(2) . . ?
N2B C17B H17C 109.3 . . ?
C18B C17B H17C 109.3 . . ?
N2B C17B H17D 109.3 . . ?
C18B C17B H17D 109.3 . . ?
H17C C17B H17D 108 . . ?
C17B C18B S2B 114.1(19) . . ?
C17B C18B H18C 108.7 . . ?
S2B C18B H18C 108.7 . . ?
C17B C18B H18D 108.7 . . ?
S2B C18B H18D 108.7 . . ?
H18C C18B H18D 107.6 . . ?
C20B C19B S2B 113(2) . . ?
C20B C19B H19C 108.9 . . ?
S2B C19B H19C 108.9 . . ?
C20B C19B H19D 108.9 . . ?
S2B C19B H19D 108.9 . . ?
H19C C19B H19D 107.7 . . ?
N2B C20B C19B 111(2) . . ?
N2B C20B H20C 109.5 . . ?
C19B C20B H20C 109.5 . . ?
N2B C20B H20D 109.5 . . ?
C19B C20B H20D 109.5 . . ?
H20C C20B H20D 108.1 . . ?
C16B N2B C20B 121(2) . . ?
C16B N2B C17B 124(2) . . ?
C20B N2B C17B 114.5(19) . . ?
C18B S2B C19B 96.9(13) . . ?
Cl4 C21 Cl3 112.1(5) . . ?
Cl4 C21 H22A 109.2 . . ?
Cl3 C21 H22A 109.2 . . ?
Cl4 C21 H22B 109.2 . . ?
Cl3 C21 H22B 109.2 . . ?
H22A C21 H22B 107.9 . . ?
C15 N1 C11 118.5(6) . . ?
C15 N1 Ir1 121.3(5) . . ?
C11 N1 Ir1 119.9(5) . . ?
N1 Ir1 C2 103.18(18) . . ?
N1 Ir1 C1 94.25(19) . . ?
C2 Ir1 C1 38.42(6) . . ?
N1 Ir1 C3 138.98(19) . . ?
C2 Ir1 C3 38.40(5) . . ?
C1 Ir1 C3 64.27(8) . . ?
N1 Ir1 C5 120.3(2) . . ?
C2 Ir1 C5 64.25(8) . . ?
C1 Ir1 C5 38.36(6) . . ?
C3 Ir1 C5 64.19(8) . . ?
N1 Ir1 C4 157.6(2) . . ?
C2 Ir1 C4 64.23(7) . . ?
C1 Ir1 C4 64.20(8) . . ?
C3 Ir1 C4 38.33(5) . . ?
C5 Ir1 C4 38.30(6) . . ?
N1 Ir1 Cl2B 92.4(6) . . ?
C2 Ir1 Cl2B 112.1(8) . . ?
C1 Ir1 Cl2B 150.5(8) . . ?
C3 Ir1 Cl2B 92.5(7) . . ?
C5 Ir1 Cl2B 147.3(5) . . ?
C4 Ir1 Cl2B 109.3(6) . . ?
N1 Ir1 Cl1B 88.9(17) . . ?
C2 Ir1 Cl1B 155.9(13) . . ?
C1 Ir1 Cl1B 121.1(11) . . ?
C3 Ir1 Cl1B 132.0(17) . . ?
C5 Ir1 Cl1B 91.7(13) . . ?
C4 Ir1 Cl1B 97.1(17) . . ?
Cl2B Ir1 Cl1B 87.8(10) . . ?
N1 Ir1 Cl1 87.4(4) . . ?
C2 Ir1 Cl1 159.6(3) . . ?
C1 Ir1 Cl1 124.6(2) . . ?
C3 Ir1 Cl1 133.6(4) . . ?
C5 Ir1 Cl1 95.3(2) . . ?
C4 Ir1 Cl1 99.7(3) . . ?
N1 Ir1 Cl2 84.88(19) . . ?
C2 Ir1 Cl2 111.20(16) . . ?
C1 Ir1 Cl2 148.56(16) . . ?
C3 Ir1 Cl2 96.33(15) . . ?
C5 Ir1 Cl2 154.72(12) . . ?
C4 Ir1 Cl2 116.48(12) . . ?
Cl1 Ir1 Cl2 86.8(2) . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_shelx_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2154940'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;university of Washington
United States of America
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;

_audit_creation_date             2021-02-26T10:48:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C21 H29 N8 Rh S, C H2 Cl2'
_chemical_formula_sum            'C22 H31 Cl2 N8 Rh S'
_chemical_formula_weight         613.42

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2161(9)
_cell_length_b                   26.7043(18)
_cell_length_c                   8.8228(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.737(4)
_cell_angle_gamma                90
_cell_volume                     2641.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9511
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.21
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.87
_shelx_estimated_absorpt_T_max   0.894

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.070587
_diffrn_orient_matrix_ub_12      0.003877
_diffrn_orient_matrix_ub_13      -0.070847
_diffrn_orient_matrix_ub_21      -0.074756
_diffrn_orient_matrix_ub_22      0.017405
_diffrn_orient_matrix_ub_23      0.050914
_diffrn_orient_matrix_ub_31      0.047826
_diffrn_orient_matrix_ub_32      0.032929
_diffrn_orient_matrix_ub_33      -0.018569
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_number            13112
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.525
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.936
_reflns_Friedel_coverage         0
_reflns_number_total             6545
_reflns_number_gt                5860
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+4.9669P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6545
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.425
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.106

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.7162(2) 0.20379(9) 0.3939(3) 0.0150(5) Uani 1 1 d . . . . .
C2 C 0.6387(2) 0.17512(9) 0.2920(3) 0.0154(5) Uani 1 1 d . . . . .
C3 C 0.7115(2) 0.14474(10) 0.1994(3) 0.0151(5) Uani 1 1 d . . . . .
C4 C 0.8350(2) 0.15425(9) 0.2429(3) 0.0142(5) Uani 1 1 d . . . . .
C5 C 0.8365(2) 0.19141(9) 0.3601(3) 0.0139(5) Uani 1 1 d . . . . .
C6 C 0.6775(3) 0.24256(10) 0.5037(3) 0.0239(6) Uani 1 1 d . . . . .
H6A H 0.7382 0.246 0.5854 0.036 Uiso 1 1 calc R U . . .
H6B H 0.6016 0.2325 0.5466 0.036 Uiso 1 1 calc R U . . .
H6C H 0.6675 0.2747 0.4513 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5060(3) 0.17880(12) 0.2859(4) 0.0256(6) Uani 1 1 d . . . . .
H7A H 0.4818 0.2084 0.2271 0.038 Uiso 1 1 calc R U . . .
H7B H 0.4768 0.1817 0.3891 0.038 Uiso 1 1 calc R U . . .
H7C H 0.4723 0.1487 0.2374 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6693(3) 0.10999(11) 0.0764(3) 0.0229(6) Uani 1 1 d . . . . .
H8A H 0.5908 0.0966 0.1009 0.034 Uiso 1 1 calc R U . . .
H8B H 0.7261 0.0823 0.0677 0.034 Uiso 1 1 calc R U . . .
H8C H 0.6633 0.1282 -0.0199 0.034 Uiso 1 1 calc R U . . .
C9 C 0.9426(3) 0.13223(11) 0.1710(3) 0.0212(6) Uani 1 1 d . . . . .
H9A H 0.9667 0.1537 0.0872 0.032 Uiso 1 1 calc R U . . .
H9B H 0.9233 0.0987 0.1322 0.032 Uiso 1 1 calc R U . . .
H9C H 1.0081 0.1299 0.2467 0.032 Uiso 1 1 calc R U . . .
C10 C 0.9450(3) 0.21356(10) 0.4369(3) 0.0213(6) Uani 1 1 d . . . . .
H10A H 0.9648 0.2453 0.3878 0.032 Uiso 1 1 calc R U . . .
H10B H 1.0121 0.1903 0.4291 0.032 Uiso 1 1 calc R U . . .
H10C H 0.9292 0.2196 0.544 0.032 Uiso 1 1 calc R U . . .
C11 C 0.6520(2) 0.01894(9) 0.3872(3) 0.0137(5) Uani 1 1 d . . . . .
H11 H 0.5767 0.0351 0.3888 0.016 Uiso 1 1 calc R U . . .
C12 C 0.6556(2) -0.03278(9) 0.3769(3) 0.0138(5) Uani 1 1 d . . . . .
H12 H 0.5839 -0.0517 0.3719 0.017 Uiso 1 1 calc R U . . .
C13 C 0.7658(2) -0.05647(9) 0.3741(3) 0.0119(5) Uani 1 1 d . . . . .
C14 C 0.8689(2) -0.02727(9) 0.3735(3) 0.0141(5) Uani 1 1 d . . . . .
H14 H 0.9451 -0.0424 0.3652 0.017 Uiso 1 1 calc R U . . .
C15 C 0.8577(2) 0.02423(9) 0.3853(3) 0.0140(5) Uani 1 1 d . . . . .
H15 H 0.9278 0.0442 0.3866 0.017 Uiso 1 1 calc R U . . .
C16 C 0.7772(2) -0.11211(9) 0.3851(3) 0.0121(5) Uani 1 1 d . . . . .
C17 C 0.8161(3) -0.11398(10) 0.1120(3) 0.0168(5) Uani 1 1 d . . . . .
H17A H 0.9005 -0.1165 0.0834 0.02 Uiso 1 1 calc R U . . .
H17B H 0.7948 -0.0781 0.1172 0.02 Uiso 1 1 calc R U . . .
C18 C 0.7371(3) -0.13978(10) -0.0074(3) 0.0223(6) Uani 1 1 d . . . . .
H18A H 0.6523 -0.1339 0.0151 0.027 Uiso 1 1 calc R U . . .
H18B H 0.7522 -0.1252 -0.1082 0.027 Uiso 1 1 calc R U . . .
C19 C 0.7609(3) -0.19578(10) -0.0114(3) 0.0217(6) Uani 1 1 d . . . . .
H19A H 0.8432 -0.2019 -0.0442 0.026 Uiso 1 1 calc R U . . .
H19B H 0.7051 -0.2119 -0.0855 0.026 Uiso 1 1 calc R U . . .
C20 C 0.7449(3) -0.21852(9) 0.1450(3) 0.0190(5) Uani 1 1 d . . . . .
H20A H 0.6603 -0.2158 0.1727 0.023 Uiso 1 1 calc R U . . .
H20B H 0.7661 -0.2545 0.1427 0.023 Uiso 1 1 calc R U . . .
C21 C 0.8234(3) -0.19185(9) 0.2635(3) 0.0176(5) Uani 1 1 d . . . . .
H21A H 0.8069 -0.2054 0.3652 0.021 Uiso 1 1 calc R U . . .
H21B H 0.9083 -0.1983 0.243 0.021 Uiso 1 1 calc R U . . .
C22 C 0.7453(3) -0.00022(11) -0.2328(3) 0.0229(6) Uani 1 1 d . . . . .
H22A H 0.7359 0.0322 -0.2865 0.027 Uiso 1 1 calc R U . . .
H22B H 0.7537 -0.0268 -0.3098 0.027 Uiso 1 1 calc R U . . .
N1 N 0.75136(19) 0.04702(8) 0.3951(2) 0.0124(4) Uani 1 1 d . . . . .
N2 N 0.8011(2) -0.13743(8) 0.2617(2) 0.0142(4) Uani 1 1 d . . . . .
N3 N 0.6110(2) 0.10587(8) 0.5891(3) 0.0189(5) Uani 1 1 d . . . . .
N4 N 0.5680(2) 0.13764(9) 0.6650(3) 0.0184(5) Uani 1 1 d . . . . .
N5 N 0.5225(3) 0.16683(11) 0.7414(3) 0.0326(6) Uani 1 1 d . . . . .
N6 N 0.8714(2) 0.10916(8) 0.6110(3) 0.0186(5) Uani 1 1 d . . . . .
N7 N 0.8703(2) 0.13851(9) 0.7141(3) 0.0176(5) Uani 1 1 d . . . . .
N8 N 0.8726(3) 0.16610(10) 0.8154(3) 0.0284(6) Uani 1 1 d . . . . .
S1 S 0.76230(6) -0.13471(2) 0.56049(7) 0.01696(14) Uani 1 1 d . . . . .
Rh1 Rh 0.74415(2) 0.12526(2) 0.43363(2) 0.00932(7) Uani 1 1 d . . . . .
Cl1 Cl 0.61690(7) -0.01198(3) -0.12614(9) 0.03084(17) Uani 1 1 d . . . . .
Cl2 Cl 0.87529(7) 0.00160(3) -0.11355(9) 0.03265(18) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C5 1.429(4) . ?
C1 C2 1.451(4) . ?
C1 C6 1.491(4) . ?
C1 Rh1 2.147(2) . ?
C2 C3 1.426(4) . ?
C2 C7 1.490(4) . ?
C2 Rh1 2.155(2) . ?
C3 C4 1.449(4) . ?
C3 C8 1.493(4) . ?
C3 Rh1 2.152(3) . ?
C4 C5 1.433(3) . ?
C4 C9 1.500(4) . ?
C4 Rh1 2.139(2) . ?
C5 C10 1.497(4) . ?
C5 Rh1 2.158(2) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N1 1.343(3) . ?
C11 C12 1.385(3) . ?
C11 H11 0.95 . ?
C12 C13 1.389(3) . ?
C12 H12 0.95 . ?
C13 C14 1.395(3) . ?
C13 C16 1.494(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.95 . ?
C15 N1 1.344(3) . ?
C15 H15 0.95 . ?
C16 N2 1.316(3) . ?
C16 S1 1.674(2) . ?
C17 N2 1.476(3) . ?
C17 C18 1.520(4) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.520(4) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.523(4) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.523(4) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 N2 1.475(3) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 Cl1 1.772(3) . ?
C22 Cl2 1.773(3) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
N1 Rh1 2.119(2) . ?
N3 N4 1.192(3) . ?
N3 Rh1 2.122(2) . ?
N4 N5 1.159(3) . ?
N6 N7 1.201(3) . ?
N6 Rh1 2.130(2) . ?
N7 N8 1.158(3) . ?

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
C5 C1 C2 107.5(2) . . ?
C5 C1 C6 126.2(2) . . ?
C2 C1 C6 126.0(2) . . ?
C5 C1 Rh1 70.99(13) . . ?
C2 C1 Rh1 70.59(14) . . ?
C6 C1 Rh1 128.02(19) . . ?
C3 C2 C1 108.2(2) . . ?
C3 C2 C7 127.3(3) . . ?
C1 C2 C7 124.5(2) . . ?
C3 C2 Rh1 70.54(14) . . ?
C1 C2 Rh1 70.00(14) . . ?
C7 C2 Rh1 126.27(19) . . ?
C2 C3 C4 108.0(2) . . ?
C2 C3 C8 126.5(2) . . ?
C4 C3 C8 125.5(2) . . ?
C2 C3 Rh1 70.79(14) . . ?
C4 C3 Rh1 69.78(14) . . ?
C8 C3 Rh1 126.03(18) . . ?
C5 C4 C3 107.6(2) . . ?
C5 C4 C9 125.8(2) . . ?
C3 C4 C9 126.5(2) . . ?
C5 C4 Rh1 71.21(14) . . ?
C3 C4 Rh1 70.75(14) . . ?
C9 C4 Rh1 126.84(18) . . ?
C1 C5 C4 108.7(2) . . ?
C1 C5 C10 125.0(2) . . ?
C4 C5 C10 126.3(2) . . ?
C1 C5 Rh1 70.23(14) . . ?
C4 C5 Rh1 69.82(14) . . ?
C10 C5 Rh1 125.35(18) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 122.3(2) . . ?
N1 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 118.9(2) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C14 118.9(2) . . ?
C12 C13 C16 121.8(2) . . ?
C14 C13 C16 119.1(2) . . ?
C15 C14 C13 118.5(2) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
N1 C15 C14 122.5(2) . . ?
N1 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
N2 C16 C13 118.5(2) . . ?
N2 C16 S1 127.44(19) . . ?
C13 C16 S1 114.05(18) . . ?
N2 C17 C18 110.4(2) . . ?
N2 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
N2 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 111.3(2) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108 . . ?
C18 C19 C20 110.2(2) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 110.8(2) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N2 C21 C20 111.1(2) . . ?
N2 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
N2 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108 . . ?
Cl1 C22 Cl2 110.88(16) . . ?
Cl1 C22 H22A 109.5 . . ?
Cl2 C22 H22A 109.5 . . ?
Cl1 C22 H22B 109.5 . . ?
Cl2 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C11 N1 C15 118.7(2) . . ?
C11 N1 Rh1 121.55(17) . . ?
C15 N1 Rh1 119.68(16) . . ?
C16 N2 C21 122.4(2) . . ?
C16 N2 C17 123.6(2) . . ?
C21 N2 C17 113.8(2) . . ?
N4 N3 Rh1 119.61(19) . . ?
N5 N4 N3 176.7(3) . . ?
N7 N6 Rh1 113.73(18) . . ?
N8 N7 N6 177.8(3) . . ?
N1 Rh1 N3 83.92(8) . . ?
N1 Rh1 N6 83.73(8) . . ?
N3 Rh1 N6 86.83(10) . . ?
N1 Rh1 C4 102.07(9) . . ?
N3 Rh1 C4 163.42(10) . . ?
N6 Rh1 C4 109.05(10) . . ?
N1 Rh1 C1 160.54(9) . . ?
N3 Rh1 C1 103.99(9) . . ?
N6 Rh1 C1 114.09(9) . . ?
C4 Rh1 C1 65.73(10) . . ?
N1 Rh1 C3 95.19(9) . . ?
N3 Rh1 C3 125.26(10) . . ?
N6 Rh1 C3 147.71(10) . . ?
C4 Rh1 C3 39.47(10) . . ?
C1 Rh1 C3 65.64(10) . . ?
N1 Rh1 C2 122.62(9) . . ?
N3 Rh1 C2 98.10(10) . . ?
N6 Rh1 C2 153.48(9) . . ?
C4 Rh1 C2 65.58(10) . . ?
C1 Rh1 C2 39.41(10) . . ?
C3 Rh1 C2 38.67(10) . . ?
N1 Rh1 C5 137.57(9) . . ?
N3 Rh1 C5 138.40(9) . . ?
N6 Rh1 C5 93.96(9) . . ?
C4 Rh1 C5 38.96(9) . . ?
C1 Rh1 C5 38.78(10) . . ?
C3 Rh1 C5 65.32(9) . . ?
C2 Rh1 C5 65.16(10) . . ?

####################################################################### 
# 
# 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_shelx_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 2154936'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;university of Washington
United States of America
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;

_audit_creation_date             2021-01-29T14:43:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C40 H52 Cl2 N4 O2 Ru2 S2, 2(F6 P)'
_chemical_formula_sum            'C40 H52 Cl2 F12 N4 O2 P2 Ru2 S2'
_chemical_formula_weight         1247.95

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6056(7)
_cell_length_b                   14.0473(8)
_cell_length_c                   14.1811(8)
_cell_angle_alpha                82.735(3)
_cell_angle_beta                 64.600(3)
_cell_angle_gamma                71.903(3)
_cell_volume                     2327.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4621
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.7
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2008/4
;
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_T_max  0.745
_shelx_estimated_absorpt_T_min   0.582
_shelx_estimated_absorpt_T_max   0.823

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      2
_diffrn_orient_matrix_ub_12      -0.001281
_diffrn_orient_matrix_ub_13      -0.032806
_diffrn_orient_matrix_ub_21      2
_diffrn_orient_matrix_ub_22      0.01653
_diffrn_orient_matrix_ub_23      0.058171
_diffrn_orient_matrix_ub_31      2
_diffrn_orient_matrix_ub_32      -0.083279
_diffrn_orient_matrix_ub_33      0.033901
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_number            23141
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.525
_diffrn_reflns_theta_max         28.408
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             11624
_reflns_number_gt                9091
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+3.4232P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11624
_refine_ls_number_parameters     647
_refine_ls_number_restraints     63
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.112

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C -0.3767(3) 0.6024(3) 0.5174(3) 0.0284(8) Uani 1 1 d . . . . .
C2 C -0.3421(3) 0.5451(3) 0.4261(3) 0.0348(9) Uani 1 1 d . . . . .
H2 H -0.3219 0.4741 0.4303 0.042 Uiso 1 1 calc R U . . .
C3 C -0.3368(3) 0.5898(3) 0.3311(3) 0.0392(10) Uani 1 1 d . . . . .
H3 H -0.3136 0.5489 0.2726 0.047 Uiso 1 1 calc R U . . .
C4 C -0.3657(3) 0.6956(3) 0.3204(3) 0.0339(9) Uani 1 1 d . . . . .
C5 C -0.3983(3) 0.7535(3) 0.4094(3) 0.0272(7) Uani 1 1 d . . . . .
H5 H -0.4158 0.8244 0.4042 0.033 Uiso 1 1 calc R U . . .
C6 C -0.4053(3) 0.7072(3) 0.5065(3) 0.0266(7) Uani 1 1 d . . . . .
H6 H -0.43 0.7481 0.5654 0.032 Uiso 1 1 calc R U . . .
C7 C -0.3736(3) 0.5492(3) 0.6161(3) 0.0393(9) Uani 1 1 d . . . . .
H7 H -0.2956 0.5019 0.597 0.047 Uiso 1 1 calc R U . . .
C8 C -0.4563(4) 0.4860(4) 0.6544(4) 0.0559(13) Uani 1 1 d . . . . .
H8A H -0.4548 0.4514 0.7185 0.084 Uiso 1 1 calc R U . . .
H8B H -0.4341 0.4365 0.6007 0.084 Uiso 1 1 calc R U . . .
H8C H -0.5331 0.5295 0.6687 0.084 Uiso 1 1 calc R U . . .
C9 C -0.3943(4) 0.6171(3) 0.6998(3) 0.0408(10) Uani 1 1 d . . . . .
H9A H -0.3392 0.6559 0.6726 0.061 Uiso 1 1 calc R U . . .
H9B H -0.3861 0.5771 0.7592 0.061 Uiso 1 1 calc R U . . .
H9C H -0.4714 0.6629 0.7226 0.061 Uiso 1 1 calc R U . . .
C10 C -0.3570(3) 0.7441(4) 0.2175(3) 0.0497(12) Uani 1 1 d . . . . .
H10A H -0.296 0.6997 0.1605 0.075 Uiso 1 1 calc R U . . .
H10B H -0.3402 0.8079 0.2132 0.075 Uiso 1 1 calc R U . . .
H10C H -0.4291 0.7562 0.2117 0.075 Uiso 1 1 calc R U . . .
C11 C -0.1543(3) 0.7430(2) 0.5043(3) 0.0233(7) Uani 1 1 d . . . . .
H11 H -0.1563 0.6834 0.5442 0.028 Uiso 1 1 calc R U . . .
C12 C -0.1297(3) 0.8183(2) 0.5361(2) 0.0229(7) Uani 1 1 d . . . . .
H12 H -0.1163 0.8108 0.5975 0.028 Uiso 1 1 calc R U . . .
C13 C -0.1249(3) 0.9042(2) 0.4781(2) 0.0226(7) Uani 1 1 d . . . . .
H13 H -0.1091 0.9574 0.4991 0.027 Uiso 1 1 calc R U . . .
C14 C -0.1437(3) 0.9117(2) 0.3878(2) 0.0181(6) Uani 1 1 d . . . . .
C15 C -0.1697(3) 0.8337(2) 0.3619(2) 0.0192(6) Uani 1 1 d . . . . .
H15 H -0.184 0.8394 0.3012 0.023 Uiso 1 1 calc R U . . .
C16 C -0.1395(3) 1.0013(2) 0.3201(2) 0.0190(6) Uani 1 1 d . . . . .
C17 C -0.3111(3) 1.1002(2) 0.4629(3) 0.0233(7) Uani 1 1 d . . . . .
H17A H -0.314 1.0341 0.4959 0.028 Uiso 1 1 calc R U . . .
H17B H -0.3819 1.131 0.4527 0.028 Uiso 1 1 calc R U . . .
C18 C -0.3013(3) 1.1664(3) 0.5324(3) 0.0267(7) Uani 1 1 d . . . . .
H18A H -0.3698 1.1779 0.5993 0.032 Uiso 1 1 calc R U . . .
H18B H -0.2345 1.1319 0.5479 0.032 Uiso 1 1 calc R U . . .
C19 C -0.1929(3) 1.2450(3) 0.3872(3) 0.0291(8) Uani 1 1 d . . . . .
H19A H -0.1239 1.2094 0.3989 0.035 Uiso 1 1 calc R U . . .
H19B H -0.1847 1.3107 0.3558 0.035 Uiso 1 1 calc R U . . .
C20 C -0.2028(3) 1.1841(2) 0.3115(3) 0.0250(7) Uani 1 1 d . . . . .
H20A H -0.2709 1.2191 0.2981 0.03 Uiso 1 1 calc R U . . .
H20B H -0.1349 1.1745 0.2443 0.03 Uiso 1 1 calc R U . . .
C21 C 0.3362(3) 0.8713(3) 0.0741(3) 0.0235(7) Uani 1 1 d . . . . .
C22 C 0.3102(3) 0.9676(3) 0.1121(3) 0.0251(7) Uani 1 1 d . . . . .
H22 H 0.3434 0.9771 0.1557 0.03 Uiso 1 1 calc R U . . .
C23 C 0.2352(3) 1.0512(2) 0.0867(3) 0.0243(7) Uani 1 1 d . . . . .
H23 H 0.2207 1.1158 0.112 0.029 Uiso 1 1 calc R U . . .
C24 C 0.1824(3) 1.0399(2) 0.0251(2) 0.0231(7) Uani 1 1 d . . . . .
C25 C 0.2012(3) 0.9411(2) -0.0075(2) 0.0203(6) Uani 1 1 d . . . . .
H25 H 0.162 0.931 -0.0452 0.024 Uiso 1 1 calc R U . . .
C26 C 0.2773(3) 0.8587(2) 0.0160(2) 0.0217(7) Uani 1 1 d . . . . .
H26 H 0.2899 0.7937 -0.0072 0.026 Uiso 1 1 calc R U . . .
C27 C 0.4273(3) 0.7859(3) 0.0920(3) 0.0285(8) Uani 1 1 d . . . . .
H27 H 0.4171 0.7913 0.1655 0.034 Uiso 1 1 calc R U . . .
C28 C 0.4252(4) 0.6817(3) 0.0766(3) 0.0403(10) Uani 1 1 d . . . . .
H28A H 0.3514 0.6723 0.1243 0.06 Uiso 1 1 calc R U . . .
H28B H 0.4855 0.6317 0.0913 0.06 Uiso 1 1 calc R U . . .
H28C H 0.4375 0.6738 0.0044 0.06 Uiso 1 1 calc R U . . .
C29 C 0.5414(3) 0.8038(4) 0.0189(3) 0.0439(11) Uani 1 1 d . . . . .
H29A H 0.5494 0.8066 -0.0534 0.066 Uiso 1 1 calc R U . . .
H29B H 0.6033 0.749 0.0258 0.066 Uiso 1 1 calc R U . . .
H29C H 0.5446 0.8674 0.0374 0.066 Uiso 1 1 calc R U . . .
C30 C 0.1043(3) 1.1272(3) -0.0032(3) 0.0303(8) Uani 1 1 d . . . . .
H30A H 0.0915 1.1871 0.0342 0.045 Uiso 1 1 calc R U . . .
H30B H 0.0317 1.1135 0.0162 0.045 Uiso 1 1 calc R U . . .
H30C H 0.1384 1.1384 -0.0786 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1605(3) 0.7647(2) 0.3142(3) 0.0227(7) Uani 1 1 d . . . . .
H31 H 0.1885 0.8062 0.3384 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1548(3) 0.6735(2) 0.3605(3) 0.0245(7) Uani 1 1 d . . . . .
H32 H 0.1771 0.6534 0.4166 0.029 Uiso 1 1 calc R U . . .
C33 C 0.1163(3) 0.6109(2) 0.3252(3) 0.0229(7) Uani 1 1 d . . . . .
H33 H 0.1126 0.5472 0.3558 0.028 Uiso 1 1 calc R U . . .
C34 C 0.0831(3) 0.6438(2) 0.2436(2) 0.0183(6) Uani 1 1 d . . . . .
C35 C 0.0886(3) 0.7384(2) 0.2022(2) 0.0179(6) Uani 1 1 d . . . . .
H35 H 0.0635 0.7618 0.1482 0.021 Uiso 1 1 calc R U . . .
C36 C 0.0321(3) 0.5869(2) 0.2044(2) 0.0210(6) Uani 1 1 d . . . . .
C37 C 0.2036(3) 0.4409(2) 0.1535(3) 0.0231(7) Uani 1 1 d . . . . .
H37A H 0.2343 0.4818 0.1797 0.028 Uiso 1 1 calc R U . . .
H37B H 0.2523 0.4272 0.0783 0.028 Uiso 1 1 calc R U . . .
C38 C 0.2035(3) 0.3426(2) 0.2130(3) 0.0292(8) Uani 1 1 d . . . . .
H38A H 0.2824 0.3044 0.2015 0.035 Uiso 1 1 calc R U . . .
H38B H 0.1592 0.357 0.2887 0.035 Uiso 1 1 calc R U . . .
C39 C 0.0422(3) 0.3370(3) 0.1976(3) 0.0319(8) Uani 1 1 d . . . . .
H39A H -0.0031 0.3523 0.2731 0.038 Uiso 1 1 calc R U . . .
H39B H 0.0091 0.2944 0.1765 0.038 Uiso 1 1 calc R U . . .
C40 C 0.0357(3) 0.4337(2) 0.1368(3) 0.0270(7) Uani 1 1 d . . . . .
H40A H 0.0776 0.4191 0.0609 0.032 Uiso 1 1 calc R U . . .
H40B H -0.0444 0.47 0.1513 0.032 Uiso 1 1 calc R U . . .
N1 N -0.1754(2) 0.7507(2) 0.4192(2) 0.0211(6) Uani 1 1 d . . . . .
N2 N -0.2120(2) 1.08744(19) 0.3610(2) 0.0198(5) Uani 1 1 d . . . . .
N3 N 0.1279(2) 0.79778(19) 0.2356(2) 0.0196(5) Uani 1 1 d . . . . .
N4 N 0.0863(2) 0.49539(19) 0.1687(2) 0.0204(5) Uani 1 1 d . . . . .
O1 O -0.2899(2) 1.26053(17) 0.48504(19) 0.0298(5) Uani 1 1 d . . . . .
O2 O 0.1559(2) 0.28398(17) 0.1802(2) 0.0321(6) Uani 1 1 d . . . . .
F7 F 0.6600(2) 0.3479(2) 0.15353(19) 0.0543(7) Uani 1 1 d D . . . .
F8 F 0.75821(18) 0.38217(15) -0.01403(15) 0.0296(4) Uani 1 1 d D . . . .
F9 F 0.8845(3) 0.4131(3) 0.0322(2) 0.0674(9) Uani 1 1 d D . . . .
F10 F 0.7842(2) 0.38150(16) 0.20052(16) 0.0381(5) Uani 1 1 d D . . . .
F11 F 0.8434(2) 0.26738(18) 0.0740(2) 0.0516(7) Uani 1 1 d D . . . .
F12 F 0.7005(3) 0.49641(18) 0.1106(2) 0.0711(10) Uani 1 1 d D . . . .
P2 P 0.77067(8) 0.38155(7) 0.09330(7) 0.02562(19) Uani 1 1 d D . . . .
S1 S -0.04854(7) 0.98888(6) 0.18962(6) 0.02055(16) Uani 1 1 d . . . . .
S2 S -0.09943(7) 0.64775(6) 0.20430(6) 0.02225(17) Uani 1 1 d . . . . .
Cl1 Cl -0.10038(7) 0.51364(6) 0.42941(6) 0.02512(17) Uani 1 1 d . . . . .
Cl2 Cl 0.08884(7) 1.00405(6) 0.33151(6) 0.02287(16) Uani 1 1 d . . . . .
Ru1 Ru -0.23617(2) 0.64428(2) 0.38394(2) 0.02126(7) Uani 1 1 d . . . . .
Ru2 Ru 0.14897(2) 0.93552(2) 0.16174(2) 0.01723(7) Uani 1 1 d . . . . .
P1 P 0.5055(3) 1.0537(2) 0.2857(2) 0.0336(5) Uani 0.797(9) 1 d D . P A 1
F1 F 0.4028(4) 1.1281(3) 0.2650(4) 0.0682(15) Uani 0.797(9) 1 d D . P A 1
F2 F 0.5689(4) 1.0211(4) 0.1662(3) 0.0610(14) Uani 0.797(9) 1 d D . P A 1
F3 F 0.6087(4) 0.9786(3) 0.3067(5) 0.0631(16) Uani 0.797(9) 1 d D . P A 1
F4 F 0.4377(5) 1.0844(3) 0.4063(3) 0.0626(16) Uani 0.797(9) 1 d D . P A 1
F5 F 0.5651(5) 1.1402(4) 0.2658(6) 0.0614(15) Uani 0.797(9) 1 d D . P A 1
F6 F 0.4471(5) 0.9650(4) 0.3101(5) 0.0419(11) Uani 0.797(9) 1 d D . P A 1
P3 P 0.5249(11) 1.0380(10) 0.2859(10) 0.0336(5) Uani 0.203(9) 1 d D . P A 2
F13 F 0.506(2) 1.0843(16) 0.1868(14) 0.093(11) Uani 0.203(9) 1 d D . P A 2
F14 F 0.6457(10) 0.9683(10) 0.2162(17) 0.079(8) Uani 0.203(9) 1 d D . P A 2
F15 F 0.541(2) 0.9984(15) 0.3898(14) 0.094(9) Uani 0.203(9) 1 d D . P A 2
F16 F 0.4056(11) 1.1141(12) 0.3548(18) 0.082(10) Uani 0.203(9) 1 d D . P A 2
F17 F 0.583(2) 1.1236(17) 0.278(2) 0.0614(15) Uani 0.203(9) 1 d D . P A 2
F18 F 0.465(2) 0.9546(18) 0.293(2) 0.0419(11) Uani 0.203(9) 1 d D . P A 2



#----------------------------------------------------------------------------#
#                   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
C1 C6 1.408(5) . ?
C1 C2 1.432(5) . ?
C1 C7 1.511(6) . ?
C1 Ru1 2.213(4) . ?
C2 C3 1.394(6) . ?
C2 Ru1 2.161(4) . ?
C2 H2 0.95 . ?
C3 C4 1.420(6) . ?
C3 Ru1 2.167(3) . ?
C3 H3 0.95 . ?
C4 C5 1.416(5) . ?
C4 C10 1.502(6) . ?
C4 Ru1 2.201(4) . ?
C5 C6 1.424(5) . ?
C5 Ru1 2.170(3) . ?
C5 H5 0.95 . ?
C6 Ru1 2.189(3) . ?
C6 H6 0.95 . ?
C7 C9 1.494(6) . ?
C7 C8 1.523(6) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N1 1.340(4) . ?
C11 C12 1.380(4) . ?
C11 H11 0.95 . ?
C12 C13 1.375(5) . ?
C12 H12 0.95 . ?
C13 C14 1.395(4) . ?
C13 H13 0.95 . ?
C14 C15 1.383(4) . ?
C14 C16 1.484(4) . ?
C15 N1 1.338(4) . ?
C15 H15 0.95 . ?
C16 N2 1.311(4) . ?
C16 S1 1.723(3) . ?
C17 N2 1.477(4) . ?
C17 C18 1.509(5) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 O1 1.427(4) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 O1 1.429(4) . ?
C19 C20 1.525(5) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 N2 1.464(4) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.404(5) . ?
C21 C26 1.429(4) . ?
C21 C27 1.519(5) . ?
C21 Ru2 2.233(3) . ?
C22 C23 1.418(5) . ?
C22 Ru2 2.172(3) . ?
C22 H22 0.95 . ?
C23 C24 1.396(5) . ?
C23 Ru2 2.197(3) . ?
C23 H23 0.95 . ?
C24 C25 1.430(4) . ?
C24 C30 1.492(5) . ?
C24 Ru2 2.247(3) . ?
C25 C26 1.406(5) . ?
C25 Ru2 2.190(3) . ?
C25 H25 0.95 . ?
C26 Ru2 2.187(3) . ?
C26 H26 0.95 . ?
C27 C28 1.518(5) . ?
C27 C29 1.532(5) . ?
C27 H27 1 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 N3 1.350(4) . ?
C31 C32 1.372(5) . ?
C31 H31 0.95 . ?
C32 C33 1.387(5) . ?
C32 H32 0.95 . ?
C33 C34 1.391(4) . ?
C33 H33 0.95 . ?
C34 C35 1.394(4) . ?
C34 C36 1.489(4) . ?
C35 N3 1.341(4) . ?
C35 H35 0.95 . ?
C36 N4 1.308(4) . ?
C36 S2 1.727(3) . ?
C37 N4 1.473(4) . ?
C37 C38 1.524(5) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 O2 1.414(4) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 O2 1.418(4) . ?
C39 C40 1.513(5) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 N4 1.472(4) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
N1 Ru1 2.116(3) . ?
N3 Ru2 2.121(3) . ?
F7 P2 1.567(3) . ?
F8 P2 1.601(2) . ?
F9 P2 1.589(3) . ?
F10 P2 1.608(2) . ?
F11 P2 1.587(2) . ?
F12 P2 1.587(2) . ?
S1 Ru2 2.4190(8) . ?
S2 Ru1 2.4316(9) . ?
Cl1 Ru1 2.4111(8) . ?
Cl2 Ru2 2.4083(8) . ?
P1 F1 1.580(5) . ?
P1 F2 1.587(4) . ?
P1 F3 1.592(4) . ?
P1 F5 1.593(4) . ?
P1 F4 1.596(4) . ?
P1 F6 1.605(4) . ?
P3 F13 1.560(13) . ?
P3 F14 1.578(12) . ?
P3 F15 1.587(13) . ?
P3 F18 1.590(13) . ?
P3 F16 1.599(12) . ?
P3 F17 1.600(13) . ?

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
C6 C1 C2 116.3(3) . . ?
C6 C1 C7 123.9(3) . . ?
C2 C1 C7 119.7(3) . . ?
C6 C1 Ru1 70.4(2) . . ?
C2 C1 Ru1 68.9(2) . . ?
C7 C1 Ru1 127.7(3) . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 Ru1 71.4(2) . . ?
C1 C2 Ru1 72.9(2) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
Ru1 C2 H2 129.5 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 Ru1 71.0(2) . . ?
C4 C3 Ru1 72.3(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
Ru1 C3 H3 129.8 . . ?
C5 C4 C3 117.4(4) . . ?
C5 C4 C10 121.2(4) . . ?
C3 C4 C10 121.3(4) . . ?
C5 C4 Ru1 69.9(2) . . ?
C3 C4 Ru1 69.8(2) . . ?
C10 C4 Ru1 129.4(3) . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 Ru1 72.3(2) . . ?
C6 C5 Ru1 71.67(19) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
Ru1 C5 H5 128.9 . . ?
C1 C6 C5 121.7(3) . . ?
C1 C6 Ru1 72.3(2) . . ?
C5 C6 Ru1 70.19(18) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
Ru1 C6 H6 131.3 . . ?
C9 C7 C1 114.1(3) . . ?
C9 C7 C8 111.8(4) . . ?
C1 C7 C8 109.0(4) . . ?
C9 C7 H7 107.2 . . ?
C1 C7 H7 107.2 . . ?
C8 C7 H7 107.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 122.5(3) . . ?
N1 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 118.6(3) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 C16 118.9(3) . . ?
C13 C14 C16 122.3(3) . . ?
N1 C15 C14 122.4(3) . . ?
N1 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N2 C16 C14 118.0(3) . . ?
N2 C16 S1 121.8(2) . . ?
C14 C16 S1 120.0(2) . . ?
N2 C17 C18 109.3(3) . . ?
N2 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N2 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
O1 C18 C17 111.8(3) . . ?
O1 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
O1 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
O1 C19 C20 111.8(3) . . ?
O1 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
O1 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
N2 C20 C19 106.7(3) . . ?
N2 C20 H20A 110.4 . . ?
C19 C20 H20A 110.4 . . ?
N2 C20 H20B 110.4 . . ?
C19 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
C22 C21 C26 117.6(3) . . ?
C22 C21 C27 119.9(3) . . ?
C26 C21 C27 122.5(3) . . ?
C22 C21 Ru2 69.07(19) . . ?
C26 C21 Ru2 69.39(18) . . ?
C27 C21 Ru2 135.1(2) . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 Ru2 73.80(19) . . ?
C23 C22 Ru2 71.99(19) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
Ru2 C22 H22 126.9 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 Ru2 73.67(19) . . ?
C22 C23 Ru2 70.12(19) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
Ru2 C23 H23 129.1 . . ?
C23 C24 C25 118.3(3) . . ?
C23 C24 C30 121.6(3) . . ?
C25 C24 C30 120.0(3) . . ?
C23 C24 Ru2 69.73(19) . . ?
C25 C24 Ru2 69.02(18) . . ?
C30 C24 Ru2 131.3(2) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 Ru2 71.17(18) . . ?
C24 C25 Ru2 73.39(18) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
Ru2 C25 H25 127.8 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 Ru2 71.36(18) . . ?
C21 C26 Ru2 72.91(18) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
Ru2 C26 H26 128.6 . . ?
C28 C27 C21 115.1(3) . . ?
C28 C27 C29 111.2(3) . . ?
C21 C27 C29 106.5(3) . . ?
C28 C27 H27 107.9 . . ?
C21 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 122.5(3) . . ?
N3 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C33 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 118.2(3) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
C33 C34 C35 118.7(3) . . ?
C33 C34 C36 123.2(3) . . ?
C35 C34 C36 117.8(3) . . ?
N3 C35 C34 122.6(3) . . ?
N3 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
N4 C36 C34 121.2(3) . . ?
N4 C36 S2 121.3(2) . . ?
C34 C36 S2 117.5(2) . . ?
N4 C37 C38 108.8(3) . . ?
N4 C37 H37A 109.9 . . ?
C38 C37 H37A 109.9 . . ?
N4 C37 H37B 109.9 . . ?
C38 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O2 C38 C37 111.3(3) . . ?
O2 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
O2 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108 . . ?
O2 C39 C40 111.5(3) . . ?
O2 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
O2 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 108 . . ?
N4 C40 C39 108.4(3) . . ?
N4 C40 H40A 110 . . ?
C39 C40 H40A 110 . . ?
N4 C40 H40B 110 . . ?
C39 C40 H40B 110 . . ?
H40A C40 H40B 108.4 . . ?
C15 N1 C11 118.4(3) . . ?
C15 N1 Ru1 119.3(2) . . ?
C11 N1 Ru1 121.8(2) . . ?
C16 N2 C20 123.7(3) . . ?
C16 N2 C17 125.0(3) . . ?
C20 N2 C17 111.3(2) . . ?
C35 N3 C31 118.0(3) . . ?
C35 N3 Ru2 121.6(2) . . ?
C31 N3 Ru2 120.2(2) . . ?
C36 N4 C40 123.0(3) . . ?
C36 N4 C37 125.8(3) . . ?
C40 N4 C37 111.2(2) . . ?
C18 O1 C19 109.9(2) . . ?
C38 O2 C39 110.1(3) . . ?
F7 P2 F12 91.81(18) . . ?
F7 P2 F11 89.52(16) . . ?
F12 P2 F11 178.6(2) . . ?
F7 P2 F9 178.71(19) . . ?
F12 P2 F9 89.5(2) . . ?
F11 P2 F9 89.21(18) . . ?
F7 P2 F8 90.36(13) . . ?
F12 P2 F8 89.78(12) . . ?
F11 P2 F8 89.91(12) . . ?
F9 P2 F8 89.86(12) . . ?
F7 P2 F10 90.21(13) . . ?
F12 P2 F10 90.09(12) . . ?
F11 P2 F10 90.20(13) . . ?
F9 P2 F10 89.57(13) . . ?
F8 P2 F10 179.42(13) . . ?
C16 S1 Ru2 112.49(11) . . ?
C36 S2 Ru1 105.72(11) . . ?
N1 Ru1 C2 152.96(13) . . ?
N1 Ru1 C3 157.31(14) . . ?
C2 Ru1 C3 37.58(16) . . ?
N1 Ru1 C5 92.01(12) . . ?
C2 Ru1 C5 80.32(14) . . ?
C3 Ru1 C5 67.94(14) . . ?
N1 Ru1 C6 90.60(12) . . ?
C2 Ru1 C6 67.37(13) . . ?
C3 Ru1 C6 80.14(13) . . ?
C5 Ru1 C6 38.14(13) . . ?
N1 Ru1 C4 119.38(13) . . ?
C2 Ru1 C4 68.37(16) . . ?
C3 Ru1 C4 37.93(16) . . ?
C5 Ru1 C4 37.80(13) . . ?
C6 Ru1 C4 68.55(13) . . ?
N1 Ru1 C1 114.90(12) . . ?
C2 Ru1 C1 38.20(13) . . ?
C3 Ru1 C1 68.86(15) . . ?
C5 Ru1 C1 68.73(14) . . ?
C6 Ru1 C1 37.31(13) . . ?
C4 Ru1 C1 81.98(14) . . ?
N1 Ru1 Cl1 88.59(8) . . ?
C2 Ru1 Cl1 88.63(11) . . ?
C3 Ru1 Cl1 114.04(12) . . ?
C5 Ru1 Cl1 156.71(10) . . ?
C6 Ru1 Cl1 118.59(10) . . ?
C4 Ru1 Cl1 151.75(11) . . ?
C1 Ru1 Cl1 89.95(10) . . ?
N1 Ru1 S2 87.42(8) . . ?
C2 Ru1 S2 119.57(10) . . ?
C3 Ru1 S2 89.99(11) . . ?
C5 Ru1 S2 110.97(10) . . ?
C6 Ru1 S2 148.99(10) . . ?
C4 Ru1 S2 85.59(10) . . ?
C1 Ru1 S2 157.62(9) . . ?
Cl1 Ru1 S2 92.31(3) . . ?
N3 Ru2 C22 119.87(12) . . ?
N3 Ru2 C26 91.60(11) . . ?
C22 Ru2 C26 67.53(12) . . ?
N3 Ru2 C25 116.74(11) . . ?
C22 Ru2 C25 80.07(12) . . ?
C26 Ru2 C25 37.47(12) . . ?
N3 Ru2 C23 157.75(12) . . ?
C22 Ru2 C23 37.89(13) . . ?
C26 Ru2 C23 79.61(12) . . ?
C25 Ru2 C23 67.18(12) . . ?
N3 Ru2 C21 93.08(12) . . ?
C22 Ru2 C21 37.13(12) . . ?
C26 Ru2 C21 37.70(12) . . ?
C25 Ru2 C21 67.83(12) . . ?
C23 Ru2 C21 67.48(13) . . ?
N3 Ru2 C24 154.15(11) . . ?
C22 Ru2 C24 67.30(13) . . ?
C26 Ru2 C24 67.42(12) . . ?
C25 Ru2 C24 37.59(11) . . ?
C23 Ru2 C24 36.60(12) . . ?
C21 Ru2 C24 79.59(12) . . ?
N3 Ru2 Cl2 88.06(7) . . ?
C22 Ru2 Cl2 89.46(9) . . ?
C26 Ru2 Cl2 153.13(9) . . ?
C25 Ru2 Cl2 155.12(9) . . ?
C23 Ru2 Cl2 90.74(9) . . ?
C21 Ru2 Cl2 115.47(9) . . ?
C24 Ru2 Cl2 117.54(9) . . ?
N3 Ru2 S1 89.66(7) . . ?
C22 Ru2 S1 150.21(10) . . ?
C26 Ru2 S1 119.23(9) . . ?
C25 Ru2 S1 90.40(9) . . ?
C23 Ru2 S1 112.49(9) . . ?
C21 Ru2 S1 156.79(9) . . ?
C24 Ru2 S1 87.96(9) . . ?
Cl2 Ru2 S1 87.64(3) . . ?
F1 P1 F2 90.2(3) . . ?
F1 P1 F3 179.8(4) . . ?
F2 P1 F3 89.9(3) . . ?
F1 P1 F5 91.4(3) . . ?
F2 P1 F5 92.4(3) . . ?
F3 P1 F5 88.8(3) . . ?
F1 P1 F4 88.8(3) . . ?
F2 P1 F4 177.6(3) . . ?
F3 P1 F4 91.1(4) . . ?
F5 P1 F4 89.8(3) . . ?
F1 P1 F6 90.6(3) . . ?
F2 P1 F6 89.3(3) . . ?
F3 P1 F6 89.2(3) . . ?
F5 P1 F6 177.3(4) . . ?
F4 P1 F6 88.5(3) . . ?
F13 P3 F14 91.0(12) . . ?
F13 P3 F15 176.1(14) . . ?
F14 P3 F15 91.6(13) . . ?
F13 P3 F18 91.8(13) . . ?
F14 P3 F18 92.0(12) . . ?
F15 P3 F18 91.1(13) . . ?
F13 P3 F16 88.1(13) . . ?
F14 P3 F16 176.5(12) . . ?
F15 P3 F16 89.1(12) . . ?
F18 P3 F16 91.3(12) . . ?
F13 P3 F17 87.2(13) . . ?
F14 P3 F17 88.8(12) . . ?
F15 P3 F17 90.0(13) . . ?
F18 P3 F17 178.7(16) . . ?
F16 P3 F17 87.8(12) . . ?

####################################################################### 
# 
# 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_shelx_CCDC9
_database_code_depnum_ccdc_archive 'CCDC 2154943'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;university of Washington
United States of America
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;

_audit_creation_date             2020-02-19T14:39:18-00:00
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H27 Ir N8 S2'
_chemical_formula_sum            'C20 H27 Ir N8 S2'
_chemical_formula_weight         635.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/a
_space_group_name_Hall           '-P 2yab'
_space_group_IT_number           14

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   9.0819(4)
_cell_length_b                   26.5743(13)
_cell_length_c                   11.1669(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.582(3)
_cell_angle_gamma                90
_cell_volume                     2694.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3488
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.131
_shelx_estimated_absorpt_T_min   0.398
_shelx_estimated_absorpt_T_max   0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  -0.517
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_process_details   'SCALEPACK 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           Mok\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_orient_matrix_UB_11      0.083617
_diffrn_orient_matrix_UB_12      0.017364
_diffrn_orient_matrix_UB_13      -0.040392
_diffrn_orient_matrix_UB_21      0.056941
_diffrn_orient_matrix_UB_22      0
_diffrn_orient_matrix_UB_23      0.077119
_diffrn_orient_matrix_UB_31      0.043489
_diffrn_orient_matrix_UB_32      -0.033385
_diffrn_orient_matrix_UB_33      -0.021008
_diffrn_reflns_number            10095
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         0.766
_diffrn_reflns_theta_max         28.266
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6283
_reflns_number_gt                4695
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6283
_refine_ls_number_parameters     310
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1361
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_restrained_S_all      1.262
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1B C 0.286(3) 0.3516(9) 0.238(2) 0.016(2) Uani 0.195(9) 1 d G U P A 2
C2B C 0.200(3) 0.3256(10) 0.1510(19) 0.015(3) Uani 0.195(9) 1 d G U P A 2
C3B C 0.094(3) 0.2964(9) 0.212(2) 0.019(3) Uani 0.195(9) 1 d G U P A 2
C4B C 0.114(3) 0.3043(10) 0.337(2) 0.019(3) Uani 0.195(9) 1 d G U P A 2
C5B C 0.233(3) 0.3385(10) 0.353(2) 0.023(3) Uani 0.195(9) 1 d G U P A 2
C6B C 0.412(4) 0.3870(14) 0.213(4) 0.046(4) Uani 0.195(9) 1 d G U P A 2
H6A H 0.3905 0.4201 0.2471 0.069 Uiso 0.195(9) 1 d R U P A 2
H6B H 0.4239 0.3903 0.1259 0.069 Uiso 0.195(9) 1 d R U P A 2
H6C H 0.5026 0.3737 0.2485 0.069 Uiso 0.195(9) 1 d R U P A 2
C7B C 0.218(4) 0.3285(16) 0.0170(19) 0.032(3) Uani 0.195(9) 1 d G U P A 2
H7A H 0.1407 0.3088 -0.0226 0.048 Uiso 0.195(9) 1 calc R U P A 2
H7B H 0.3149 0.3149 -0.0046 0.048 Uiso 0.195(9) 1 calc R U P A 2
H7C H 0.2115 0.3636 -0.0089 0.048 Uiso 0.195(9) 1 calc R U P A 2
C8B C -0.021(4) 0.2627(13) 0.155(3) 0.030(3) Uani 0.195(9) 1 d G U P A 2
H8A H -0.1032 0.2832 0.1254 0.046 Uiso 0.195(9) 1 calc R U P A 2
H8B H -0.0565 0.2385 0.2139 0.046 Uiso 0.195(9) 1 calc R U P A 2
H8C H 0.0231 0.2446 0.0875 0.046 Uiso 0.195(9) 1 calc R U P A 2
C9B C 0.025(4) 0.2807(16) 0.436(3) 0.050(5) Uani 0.195(9) 1 d G U P A 2
H9A H 0.0659 0.2905 0.5135 0.075 Uiso 0.195(9) 1 calc R U P A 2
H9B H 0.0281 0.2439 0.4277 0.075 Uiso 0.195(9) 1 calc R U P A 2
H9C H -0.0775 0.2921 0.4292 0.075 Uiso 0.195(9) 1 calc R U P A 2
C10B C 0.292(5) 0.3575(16) 0.471(2) 0.055(5) Uani 0.195(9) 1 d G U P A 2
H10A H 0.2120 0.3727 0.5170 0.083 Uiso 0.195(9) 1 d R U P A 2
H10B H 0.3686 0.3828 0.4570 0.083 Uiso 0.195(9) 1 d R U P A 2
H10C H 0.3344 0.3294 0.5168 0.083 Uiso 0.195(9) 1 d R U P A 2
C1 C 0.2858(6) 0.3532(2) 0.2823(5) 0.016(2) Uani 0.805(9) 1 d G U P A 1
C2 C 0.2408(6) 0.3396(2) 0.1645(4) 0.015(3) Uani 0.805(9) 1 d G U P A 1
C3 C 0.1229(7) 0.3047(2) 0.1737(5) 0.019(3) Uani 0.805(9) 1 d G U P A 1
C4 C 0.0951(7) 0.2968(2) 0.2972(5) 0.019(3) Uani 0.805(9) 1 d G U P A 1
C5 C 0.1958(7) 0.3268(3) 0.3643(4) 0.023(3) Uani 0.805(9) 1 d G U P A 1
C6 C 0.4079(9) 0.3894(3) 0.3146(8) 0.046(4) Uani 0.805(9) 1 d G U P A 1
H6B1 H 0.3785 0.4097 0.3836 0.069 Uiso 0.805(9) 1 calc R U P A 1
H6B2 H 0.4271 0.4116 0.2464 0.069 Uiso 0.805(9) 1 calc R U P A 1
H6B3 H 0.4974 0.3705 0.3347 0.069 Uiso 0.805(9) 1 calc R U P A 1
C7 C 0.3066(10) 0.3588(3) 0.0497(6) 0.032(3) Uani 0.805(9) 1 d G U P A 1
H7B1 H 0.3774 0.3342 0.0195 0.048 Uiso 0.805(9) 1 calc R U P A 1
H7B2 H 0.3569 0.3908 0.0650 0.048 Uiso 0.805(9) 1 calc R U P A 1
H7B3 H 0.2282 0.3639 -0.0101 0.048 Uiso 0.805(9) 1 calc R U P A 1
C8 C 0.0415(10) 0.2804(3) 0.0704(7) 0.030(3) Uani 0.805(9) 1 d G U P A 1
H8B1 H 0.0440 0.3027 0.0006 0.046 Uiso 0.805(9) 1 calc R U P A 1
H8B2 H -0.0610 0.2743 0.0930 0.046 Uiso 0.805(9) 1 calc R U P A 1
H8B3 H 0.0886 0.2483 0.0506 0.046 Uiso 0.805(9) 1 calc R U P A 1
C9 C -0.0210(10) 0.2625(3) 0.3482(8) 0.050(5) Uani 0.805(9) 1 d G U P A 1
H9B1 H -0.1010 0.2583 0.2895 0.075 Uiso 0.805(9) 1 calc R U P A 1
H9B2 H -0.0603 0.2774 0.4216 0.075 Uiso 0.805(9) 1 calc R U P A 1
H9B3 H 0.0227 0.2297 0.3667 0.075 Uiso 0.805(9) 1 calc R U P A 1
C10 C 0.2054(12) 0.3299(4) 0.4991(4) 0.055(5) Uani 0.805(9) 1 d G U P A 1
H10D H 0.2581 0.3004 0.5303 0.083 Uiso 0.805(9) 1 calc R U P A 1
H10E H 0.1059 0.3308 0.5322 0.083 Uiso 0.805(9) 1 calc R U P A 1
H10F H 0.2585 0.3606 0.5223 0.083 Uiso 0.805(9) 1 calc R U P A 1
C11 C 0.1097(12) 0.4801(4) 0.3481(9) 0.022(2) Uani 1 1 d . U . . .
H11 H 0.1043 0.4632 0.4229 0.026 Uiso 1 1 calc R U . . .
C12 C 0.1283(12) 0.5326(4) 0.3469(9) 0.020(2) Uani 1 1 d . U . . .
H12 H 0.1385 0.5512 0.4192 0.024 Uiso 1 1 calc R U . . .
C13 C 0.1313(10) 0.5567(3) 0.2351(10) 0.019(2) Uani 1 1 d . U . . .
C14 C 0.1282(11) 0.5277(4) 0.1318(9) 0.019(2) Uani 1 1 d . U . . .
H14 H 0.1368 0.5431 0.0554 0.023 Uiso 1 1 calc R U . . .
C15 C 0.1125(11) 0.4767(3) 0.1417(8) 0.013(2) Uani 1 1 d . U . . .
H15 H 0.1107 0.4570 0.0706 0.016 Uiso 1 1 calc R U . . .
C16 C 0.1260(13) 0.6125(4) 0.2262(12) 0.032(3) Uani 1 1 d . U . . .
N1 N 0.0995(8) 0.4532(3) 0.2473(8) 0.0179(15) Uani 1 1 d . U . . .
N3 N -0.101(2) 0.3988(8) 0.3762(17) 0.016(4) Uani 0.716(9) 1 d D U P A 1
N4 N -0.1801(15) 0.3689(6) 0.4284(12) 0.019(3) Uani 0.716(9) 1 d D U P A 1
N5 N -0.2683(16) 0.3428(5) 0.4713(14) 0.033(3) Uani 0.716(9) 1 d D U P A 1
N3B N -0.091(5) 0.395(2) 0.399(5) 0.016(4) Uani 0.284(9) 1 d D U P A 2
N4B N -0.204(4) 0.3705(17) 0.397(3) 0.019(3) Uani 0.284(9) 1 d D U P A 2
N5B N -0.315(4) 0.3485(14) 0.407(4) 0.033(3) Uani 0.284(9) 1 d D U P A 2
N6 N -0.1019(14) 0.3944(6) 0.1185(14) 0.016(3) Uani 0.76(3) 1 d D U P B 1
N7 N -0.2118(15) 0.3680(5) 0.1235(13) 0.018(3) Uani 0.76(3) 1 d D U P B 1
N8 N -0.3181(16) 0.3436(6) 0.1153(18) 0.043(4) Uani 0.76(3) 1 d D U P B 1
N6B N -0.124(5) 0.3995(18) 0.147(4) 0.016(3) Uani 0.24(3) 1 d D U P A 2
N7B N -0.204(5) 0.3721(18) 0.087(4) 0.018(3) Uani 0.24(3) 1 d D U P A 2
N8B N -0.286(5) 0.3423(18) 0.048(5) 0.043(4) Uani 0.24(3) 1 d D U P A 2
S1 S -0.0435(3) 0.63712(10) 0.2318(4) 0.0369(7) Uani 1 1 d . . . . .
N2 N 0.2463(12) 0.6374(4) 0.1920(11) 0.017(2) Uani 0.716(9) 1 d D U P A 1
S2 S 0.5311(12) 0.7011(4) 0.254(2) 0.035(4) Uani 0.716(9) 1 d D . P A 1
C17 C 0.3922(15) 0.6141(5) 0.1809(14) 0.023(3) Uani 0.716(9) 1 d D U P A 1
H17A H 0.4309 0.6210 0.1000 0.028 Uiso 0.716(9) 1 calc R U P A 1
H17B H 0.3825 0.5772 0.1896 0.028 Uiso 0.716(9) 1 calc R U P A 1
C18 C 0.5021(17) 0.6338(5) 0.2752(15) 0.025(3) Uani 0.716(9) 1 d D U P A 1
H18A H 0.5970 0.6158 0.2677 0.030 Uiso 0.716(9) 1 calc R U P A 1
H18B H 0.4635 0.6276 0.3564 0.030 Uiso 0.716(9) 1 calc R U P A 1
C19 C 0.3411(15) 0.7196(5) 0.2606(15) 0.023(3) Uani 0.716(9) 1 d D U P A 1
H19A H 0.3038 0.7128 0.3420 0.028 Uiso 0.716(9) 1 calc R U P A 1
H19B H 0.3337 0.7563 0.2464 0.028 Uiso 0.716(9) 1 calc R U P A 1
C20 C 0.2455(16) 0.6925(5) 0.1703(13) 0.024(3) Uani 0.716(9) 1 d D U P A 1
H20A H 0.1433 0.7053 0.1753 0.029 Uiso 0.716(9) 1 calc R U P A 1
H20B H 0.2818 0.6994 0.0887 0.029 Uiso 0.716(9) 1 calc R U P A 1
N2B N 0.250(3) 0.6371(9) 0.293(3) 0.017(2) Uani 0.284(9) 1 d D U P A 2
S2B S 0.532(3) 0.7002(11) 0.232(7) 0.035(4) Uani 0.284(9) 1 d D . P A 2
C17B C 0.397(3) 0.6147(11) 0.312(3) 0.023(3) Uani 0.284(9) 1 d D U P A 2
H17C H 0.3889 0.5775 0.3102 0.028 Uiso 0.284(9) 1 calc R U P A 2
H17D H 0.4354 0.6246 0.3921 0.028 Uiso 0.284(9) 1 calc R U P A 2
C18B C 0.502(4) 0.6328(12) 0.214(3) 0.025(3) Uani 0.284(9) 1 d D U P A 2
H18C H 0.4598 0.6256 0.1340 0.030 Uiso 0.284(9) 1 calc R U P A 2
H18D H 0.5976 0.6148 0.2213 0.030 Uiso 0.284(9) 1 calc R U P A 2
C19B C 0.341(4) 0.7185(11) 0.219(3) 0.023(3) Uani 0.284(9) 1 d D U P A 2
H19C H 0.3332 0.7554 0.2291 0.028 Uiso 0.284(9) 1 calc R U P A 2
H19D H 0.3034 0.7096 0.1387 0.028 Uiso 0.284(9) 1 calc R U P A 2
C20B C 0.248(4) 0.6926(10) 0.313(3) 0.024(3) Uani 0.284(9) 1 d D U P A 2
H20C H 0.2876 0.7003 0.3941 0.029 Uiso 0.284(9) 1 calc R U P A 2
H20D H 0.1458 0.7052 0.3082 0.029 Uiso 0.284(9) 1 calc R U P A 2
Ir1 Ir 0.05894(4) 0.37489(2) 0.25520(4) 0.01268(11) Uani 1 1 d . . . . .


_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
C1B C2B 1.4200 . ?
C1B C5B 1.4200 . ?
C1B C6B 1.5095 . ?
C1B Ir1 2.16(3) . ?
C2B C3B 1.4200 . ?
C2B C7B 1.5095 . ?
C2B Ir1 2.18(2) . ?
C3B C4B 1.4200 . ?
C3B C8B 1.5095 . ?
C3B Ir1 2.17(2) . ?
C4B C5B 1.4200 . ?
C4B C9B 1.5095 . ?
C4B Ir1 2.14(3) . ?
C5B C10B 1.5095 . ?
C5B Ir1 2.14(3) . ?
C6B H6A 0.9800 . ?
C6B H6B 0.9800 . ?
C6B H6C 0.9800 . ?
C7B H7A 0.9800 . ?
C7B H7B 0.9800 . ?
C7B H7C 0.9800 . ?
C8B H8A 0.9800 . ?
C8B H8B 0.9800 . ?
C8B H8C 0.9800 . ?
C9B H9A 0.9800 . ?
C9B H9B 0.9800 . ?
C9B H9C 0.9800 . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C1 C2 1.4200 . ?
C1 C5 1.4200 . ?
C1 C6 1.5095 . ?
C1 Ir1 2.158(6) . ?
C2 C3 1.4200 . ?
C2 C7 1.5095 . ?
C2 Ir1 2.160(6) . ?
C3 C4 1.4200 . ?
C3 C8 1.5095 . ?
C3 Ir1 2.156(6) . ?
C4 C5 1.4200 . ?
C4 C9 1.5095 . ?
C4 Ir1 2.152(6) . ?
C5 C10 1.5095 . ?
C5 Ir1 2.153(6) . ?
C6 H6B1 0.9800 . ?
C6 H6B2 0.9800 . ?
C6 H6B3 0.9800 . ?
C7 H7B1 0.9800 . ?
C7 H7B2 0.9800 . ?
C7 H7B3 0.9800 . ?
C8 H8B1 0.9800 . ?
C8 H8B2 0.9800 . ?
C8 H8B3 0.9800 . ?
C9 H9B1 0.9800 . ?
C9 H9B2 0.9800 . ?
C9 H9B3 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C11 N1 1.336(12) . ?
C11 C12 1.406(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(14) . ?
C13 C16 1.488(14) . ?
C14 C15 1.368(13) . ?
C14 H14 0.9500 . ?
C15 N1 1.340(12) . ?
C15 H15 0.9500 . ?
C16 N2 1.337(16) . ?
C16 N2B 1.50(3) . ?
C16 S1 1.675(12) . ?
N1 Ir1 2.115(7) . ?
N3 N4 1.221(10) . ?
N3 Ir1 2.09(2) . ?
N4 N5 1.167(10) . ?
N3B N4B 1.222(10) . ?
N3B Ir1 2.18(6) . ?
N4B N5B 1.166(10) . ?
N6 N7 1.222(10) . ?
N6 Ir1 2.165(16) . ?
N7 N8 1.166(10) . ?
N6B N7B 1.223(10) . ?
N6B Ir1 2.15(5) . ?
N7B N8B 1.168(10) . ?
N2 C17 1.469(16) . ?
N2 C20 1.485(15) . ?
S2 C19 1.797(12) . ?
S2 C18 1.824(13) . ?
C17 C18 1.535(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.507(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N2B C17B 1.47(2) . ?
N2B C20B 1.49(2) . ?
S2B C19B 1.798(18) . ?
S2B C18B 1.82(2) . ?
C17B C18B 1.54(2) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.52(2) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?

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
C2B C1B C5B 108.0 . . ?
C2B C1B C6B 126.0 . . ?
C5B C1B C6B 126.0 . . ?
C2B C1B Ir1 71.5(8) . . ?
C5B C1B Ir1 69.9(9) . . ?
C6B C1B Ir1 124.2(8) . . ?
C1B C2B C3B 108.0 . . ?
C1B C2B C7B 126.0 . . ?
C3B C2B C7B 126.0 . . ?
C1B C2B Ir1 70.3(8) . . ?
C3B C2B Ir1 70.4(8) . . ?
C7B C2B Ir1 124.8(8) . . ?
C4B C3B C2B 108.0 . . ?
C4B C3B C8B 126.0 . . ?
C2B C3B C8B 126.0 . . ?
C4B C3B Ir1 69.9(9) . . ?
C2B C3B Ir1 71.4(8) . . ?
C8B C3B Ir1 124.3(8) . . ?
C3B C4B C5B 108.0 . . ?
C3B C4B C9B 126.0 . . ?
C5B C4B C9B 126.0 . . ?
C3B C4B Ir1 71.6(8) . . ?
C5B C4B Ir1 70.6(9) . . ?
C9B C4B Ir1 123.4(8) . . ?
C1B C5B C4B 108.0 . . ?
C1B C5B C10B 126.0 . . ?
C4B C5B C10B 126.0 . . ?
C1B C5B Ir1 71.6(8) . . ?
C4B C5B Ir1 70.7(9) . . ?
C10B C5B Ir1 123.4(7) . . ?
C1B C6B H6A 109.5 . . ?
C1B C6B H6B 109.5 . . ?
H6A C6B H6B 109.5 . . ?
C1B C6B H6C 109.5 . . ?
H6A C6B H6C 109.5 . . ?
H6B C6B H6C 109.5 . . ?
C2B C7B H7A 109.5 . . ?
C2B C7B H7B 109.5 . . ?
H7A C7B H7B 109.5 . . ?
C2B C7B H7C 109.5 . . ?
H7A C7B H7C 109.5 . . ?
H7B C7B H7C 109.5 . . ?
C3B C8B H8A 109.5 . . ?
C3B C8B H8B 109.5 . . ?
H8A C8B H8B 109.5 . . ?
C3B C8B H8C 109.5 . . ?
H8A C8B H8C 109.5 . . ?
H8B C8B H8C 109.5 . . ?
C4B C9B H9A 109.5 . . ?
C4B C9B H9B 109.5 . . ?
H9A C9B H9B 109.5 . . ?
C4B C9B H9C 109.5 . . ?
H9A C9B H9C 109.5 . . ?
H9B C9B H9C 109.5 . . ?
C5B C10B H10A 109.5 . . ?
C5B C10B H10B 109.5 . . ?
H10A C10B H10B 109.5 . . ?
C5B C10B H10C 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C2 C1 C5 108.0 . . ?
C2 C1 C6 126.0 . . ?
C5 C1 C6 126.0 . . ?
C2 C1 Ir1 70.89(19) . . ?
C5 C1 Ir1 70.6(2) . . ?
C6 C1 Ir1 124.16(18) . . ?
C1 C2 C3 108.0 . . ?
C1 C2 C7 126.0 . . ?
C3 C2 C7 126.0 . . ?
C1 C2 Ir1 70.71(19) . . ?
C3 C2 Ir1 70.7(2) . . ?
C7 C2 Ir1 124.25(19) . . ?
C4 C3 C2 108.0 . . ?
C4 C3 C8 126.0 . . ?
C2 C3 C8 126.0 . . ?
C4 C3 Ir1 70.6(2) . . ?
C2 C3 Ir1 70.9(2) . . ?
C8 C3 Ir1 124.11(18) . . ?
C5 C4 C3 108.0 . . ?
C5 C4 C9 126.0 . . ?
C3 C4 C9 126.0 . . ?
C5 C4 Ir1 70.8(2) . . ?
C3 C4 Ir1 70.93(19) . . ?
C9 C4 Ir1 123.92(19) . . ?
C4 C5 C1 108.0 . . ?
C4 C5 C10 126.0 . . ?
C1 C5 C10 126.0 . . ?
C4 C5 Ir1 70.7(2) . . ?
C1 C5 Ir1 71.0(2) . . ?
C10 C5 Ir1 123.95(17) . . ?
C1 C6 H6B1 109.5 . . ?
C1 C6 H6B2 109.5 . . ?
H6B1 C6 H6B2 109.5 . . ?
C1 C6 H6B3 109.5 . . ?
H6B1 C6 H6B3 109.5 . . ?
H6B2 C6 H6B3 109.5 . . ?
C2 C7 H7B1 109.5 . . ?
C2 C7 H7B2 109.5 . . ?
H7B1 C7 H7B2 109.5 . . ?
C2 C7 H7B3 109.5 . . ?
H7B1 C7 H7B3 109.5 . . ?
H7B2 C7 H7B3 109.5 . . ?
C3 C8 H8B1 109.5 . . ?
C3 C8 H8B2 109.5 . . ?
H8B1 C8 H8B2 109.5 . . ?
C3 C8 H8B3 109.5 . . ?
H8B1 C8 H8B3 109.5 . . ?
H8B2 C8 H8B3 109.5 . . ?
C4 C9 H9B1 109.5 . . ?
C4 C9 H9B2 109.5 . . ?
H9B1 C9 H9B2 109.5 . . ?
C4 C9 H9B3 109.5 . . ?
H9B1 C9 H9B3 109.5 . . ?
H9B2 C9 H9B3 109.5 . . ?
C5 C10 H10D 109.5 . . ?
C5 C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C5 C10 H10F 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
N1 C11 C12 122.1(10) . . ?
N1 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 117.6(9) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C14 C13 C12 119.2(8) . . ?
C14 C13 C16 119.8(10) . . ?
C12 C13 C16 120.8(10) . . ?
C15 C14 C13 118.9(9) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N1 C15 C14 122.9(9) . . ?
N1 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
N2 C16 C13 119.2(10) . . ?
C13 C16 N2B 112.3(12) . . ?
N2 C16 S1 124.8(9) . . ?
C13 C16 S1 114.6(8) . . ?
N2B C16 S1 120.0(12) . . ?
C11 N1 C15 119.0(8) . . ?
C11 N1 Ir1 120.2(7) . . ?
C15 N1 Ir1 120.8(6) . . ?
N4 N3 Ir1 121.7(18) . . ?
N5 N4 N3 172.5(18) . . ?
N4B N3B Ir1 113(4) . . ?
N5B N4B N3B 173(5) . . ?
N7 N6 Ir1 112.1(13) . . ?
N8 N7 N6 172.8(16) . . ?
N7B N6B Ir1 125(4) . . ?
N8B N7B N6B 169(4) . . ?
C16 N2 C17 123.8(10) . . ?
C16 N2 C20 122.2(11) . . ?
C17 N2 C20 113.9(11) . . ?
C19 S2 C18 97.1(7) . . ?
N2 C17 C18 112.3(11) . . ?
N2 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 S2 109.7(12) . . ?
C17 C18 H18A 109.7 . . ?
S2 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
S2 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 S2 112.8(13) . . ?
C20 C19 H19A 109.0 . . ?
S2 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
S2 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N2 C20 C19 111.1(11) . . ?
N2 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
N2 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C17B N2B C20B 113(2) . . ?
C17B N2B C16 125(2) . . ?
C20B N2B C16 120(2) . . ?
C19B S2B C18B 96.8(15) . . ?
N2B C17B C18B 110(2) . . ?
N2B C17B H17C 109.7 . . ?
C18B C17B H17C 109.7 . . ?
N2B C17B H17D 109.7 . . ?
C18B C17B H17D 109.7 . . ?
H17C C17B H17D 108.2 . . ?
C17B C18B S2B 109(2) . . ?
C17B C18B H18C 109.9 . . ?
S2B C18B H18C 109.9 . . ?
C17B C18B H18D 109.9 . . ?
S2B C18B H18D 109.9 . . ?
H18C C18B H18D 108.3 . . ?
C20B C19B S2B 112(2) . . ?
C20B C19B H19C 109.3 . . ?
S2B C19B H19C 109.3 . . ?
C20B C19B H19D 109.3 . . ?
S2B C19B H19D 109.3 . . ?
H19C C19B H19D 108.0 . . ?
N2B C20B C19B 110(2) . . ?
N2B C20B H20C 109.8 . . ?
C19B C20B H20C 109.8 . . ?
N2B C20B H20D 109.8 . . ?
C19B C20B H20D 109.8 . . ?
H20C C20B H20D 108.2 . . ?
N3 Ir1 N1 81.4(5) . . ?
N1 Ir1 C5B 109.8(7) . . ?
N1 Ir1 C4B 147.0(7) . . ?
C5B Ir1 C4B 38.7(5) . . ?
N1 Ir1 N6B 79.1(12) . . ?
C5B Ir1 N6B 170.8(13) . . ?
C4B Ir1 N6B 133.1(14) . . ?
N3 Ir1 C4 104.9(5) . . ?
N1 Ir1 C4 158.7(3) . . ?
N3 Ir1 C5 102.5(6) . . ?
N1 Ir1 C5 120.6(3) . . ?
C4 Ir1 C5 38.52(11) . . ?
N3 Ir1 C3 136.6(5) . . ?
N1 Ir1 C3 141.7(3) . . ?
C4 Ir1 C3 38.49(10) . . ?
C5 Ir1 C3 64.44(15) . . ?
N3 Ir1 C1 131.2(5) . . ?
N1 Ir1 C1 95.9(2) . . ?
C4 Ir1 C1 64.44(15) . . ?
C5 Ir1 C1 38.47(10) . . ?
C3 Ir1 C1 64.36(14) . . ?
N3 Ir1 C2 166.8(6) . . ?
N1 Ir1 C2 105.9(3) . . ?
C4 Ir1 C2 64.40(14) . . ?
C5 Ir1 C2 64.38(15) . . ?
C3 Ir1 C2 38.41(9) . . ?
C1 Ir1 C2 38.40(10) . . ?
N1 Ir1 C1B 96.4(7) . . ?
C5B Ir1 C1B 38.5(4) . . ?
C4B Ir1 C1B 64.5(6) . . ?
N6B Ir1 C1B 140.2(15) . . ?
N1 Ir1 C3B 155.9(7) . . ?
C5B Ir1 C3B 64.5(6) . . ?
C4B Ir1 C3B 38.5(4) . . ?
N6B Ir1 C3B 106.4(12) . . ?
C1B Ir1 C3B 64.1(6) . . ?

_refine_diff_density_max         5.056
_refine_diff_density_min         -3.570
_refine_diff_density_rms         0.266



####################################################################### 
# 
# 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_shelx_CCDC10
_database_code_depnum_ccdc_archive 'CCDC 2154938'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;university of Washington
United States of America
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;

_audit_creation_date             2021-02-01T11:50:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C40 H54 Cl2 N4 O2 Rh2 S2, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C43 H60 Cl2 F12 N4 O3 P2 Rh2 S2'
_chemical_formula_weight         1311.73

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.0955(16)
_cell_length_b                   16.5036(16)
_cell_length_c                   14.8446(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.726(5)
_cell_angle_gamma                90
_cell_volume                     5300.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9576
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      28.38
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2656

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.6
_shelx_estimated_absorpt_T_max   0.703

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.056816
_diffrn_orient_matrix_ub_12      0.063886
_diffrn_orient_matrix_ub_13      0.001993
_diffrn_orient_matrix_ub_21      0.025746
_diffrn_orient_matrix_ub_22      0.016562
_diffrn_orient_matrix_ub_23      0.05328
_diffrn_orient_matrix_ub_31      0.043807
_diffrn_orient_matrix_ub_32      0.038084
_diffrn_orient_matrix_ub_33      -0.043482
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_number            25863
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.552
_diffrn_reflns_theta_max         28.464
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             6652
_reflns_number_gt                6335
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0145P)²+9.6312P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6652
_refine_ls_number_parameters     399
_refine_ls_number_restraints     171
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.019
_refine_ls_wR_factor_ref         0.0448
_refine_ls_wR_factor_gt          0.044
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.31966(7) 0.19709(10) 0.47287(10) 0.0228(3) Uani 1 1 d . . . . .
C2 C 0.29621(6) 0.17307(9) 0.37958(10) 0.0200(3) Uani 1 1 d . . . . .
C3 C 0.30313(6) 0.24122(9) 0.32217(9) 0.0185(3) Uani 1 1 d . . . . .
C4 C 0.33288(6) 0.30504(8) 0.37873(10) 0.0194(3) Uani 1 1 d . . . . .
C5 C 0.34402(6) 0.27696(10) 0.47326(10) 0.0219(3) Uani 1 1 d . . . . .
C6 C 0.31871(9) 0.14645(13) 0.55603(13) 0.0412(5) Uani 1 1 d . . . . .
H6A H 0.3533 0.162 0.6055 0.062 Uiso 1 1 calc R U . . .
H6B H 0.3226 0.0891 0.5409 0.062 Uiso 1 1 calc R U . . .
H6C H 0.2796 0.155 0.5762 0.062 Uiso 1 1 calc R U . . .
C7 C 0.26653(8) 0.09407(11) 0.34684(15) 0.0381(4) Uani 1 1 d . . . . .
H7A H 0.2795 0.0525 0.3939 0.057 Uiso 1 1 calc R U . . .
H7B H 0.2792 0.078 0.2898 0.057 Uiso 1 1 calc R U . . .
H7C H 0.2215 0.0999 0.3353 0.057 Uiso 1 1 calc R U . . .
C8 C 0.28010(8) 0.24345(13) 0.22059(11) 0.0339(4) Uani 1 1 d . . . . .
H8A H 0.2362 0.2583 0.2071 0.051 Uiso 1 1 calc R U . . .
H8B H 0.2852 0.1899 0.1946 0.051 Uiso 1 1 calc R U . . .
H8C H 0.3037 0.2836 0.1933 0.051 Uiso 1 1 calc R U . . .
C9 C 0.34634(8) 0.38766(10) 0.34650(15) 0.0351(4) Uani 1 1 d . . . . .
H9A H 0.3541 0.3841 0.2839 0.053 Uiso 1 1 calc R U . . .
H9B H 0.3829 0.4099 0.3877 0.053 Uiso 1 1 calc R U . . .
H9C H 0.3108 0.4232 0.3467 0.053 Uiso 1 1 calc R U . . .
C10 C 0.37242(9) 0.32625(14) 0.55525(13) 0.0420(5) Uani 1 1 d . . . . .
H10A H 0.3419 0.3649 0.5691 0.063 Uiso 1 1 calc R U . . .
H10B H 0.4082 0.3558 0.5423 0.063 Uiso 1 1 calc R U . . .
H10C H 0.3858 0.2904 0.6082 0.063 Uiso 1 1 calc R U . . .
C11 C 0.58947(6) 0.06906(8) 0.23953(9) 0.0169(2) Uani 1 1 d . . . . .
H11 H 0.5987 0.0356 0.192 0.02 Uiso 1 1 calc R U . . .
C12 C 0.58087(6) 0.03326(8) 0.32015(10) 0.0176(3) Uani 1 1 d . . . . .
H12 H 0.5841 -0.0238 0.3277 0.021 Uiso 1 1 calc R U . . .
C13 C 0.56747(6) 0.08161(8) 0.38967(9) 0.0153(2) Uani 1 1 d . . . . .
H13 H 0.5616 0.0583 0.4458 0.018 Uiso 1 1 calc R U . . .
C14 C 0.56279(6) 0.16517(8) 0.37586(8) 0.0126(2) Uani 1 1 d . . . . .
C15 C 0.57186(6) 0.19681(7) 0.29276(9) 0.0127(2) Uani 1 1 d . . . . .
H15 H 0.5685 0.2537 0.283 0.015 Uiso 1 1 calc R U . . .
C16 C 0.54649(6) 0.22053(8) 0.44629(8) 0.0125(2) Uani 1 1 d . . . . .
C17 C 0.56474(7) 0.26185(10) 0.60824(9) 0.0227(3) Uani 1 1 d . . . . .
H17A H 0.5231 0.2863 0.5905 0.027 Uiso 1 1 calc R U . . .
H17B H 0.5949 0.3055 0.63 0.027 Uiso 1 1 calc R U . . .
C18 C 0.56559(7) 0.19975(11) 0.68406(10) 0.0290(3) Uani 1 1 d . . . . .
H18A H 0.5553 0.2269 0.7385 0.035 Uiso 1 1 calc R U . . .
H18B H 0.5335 0.1583 0.6627 0.035 Uiso 1 1 calc R U . . .
C19 C 0.63968(7) 0.12086(10) 0.63301(10) 0.0251(3) Uani 1 1 d . . . . .
H19A H 0.6088 0.0781 0.6114 0.03 Uiso 1 1 calc R U . . .
H19B H 0.6805 0.0945 0.652 0.03 Uiso 1 1 calc R U . . .
C20 C 0.64164(6) 0.17935(9) 0.55482(9) 0.0172(2) Uani 1 1 d . . . . .
H20A H 0.6746 0.2201 0.5745 0.021 Uiso 1 1 calc R U . . .
H20B H 0.6509 0.1496 0.5013 0.021 Uiso 1 1 calc R U . . .
N1 N 0.58527(5) 0.14950(7) 0.22588(7) 0.0134(2) Uani 1 1 d . . . . .
N2 N 0.58110(5) 0.22006(7) 0.52886(7) 0.0147(2) Uani 1 1 d . . . . .
O1 O 0.62419(5) 0.16108(8) 0.70994(7) 0.0303(3) Uani 1 1 d . . . . .
P1 P 0.69185(11) 0.40808(16) 0.4843(2) 0.0301(4) Uani 0.518(3) 1 d D U P A 1
F1 F 0.72901(11) 0.32613(17) 0.5049(2) 0.0552(8) Uani 0.518(3) 1 d D U P A 1
F2 F 0.7182(2) 0.4183(3) 0.3934(2) 0.0547(12) Uani 0.518(3) 1 d D U P A 1
F3 F 0.6560(2) 0.49013(17) 0.4630(3) 0.0905(14) Uani 0.518(3) 1 d D U P A 1
F4 F 0.66344(18) 0.3962(2) 0.5740(2) 0.0647(10) Uani 0.518(3) 1 d D U P A 1
F5 F 0.6347(4) 0.3587(4) 0.4258(6) 0.0591(19) Uani 0.518(3) 1 d D U P A 1
F6 F 0.74846(19) 0.4563(3) 0.5413(2) 0.0859(13) Uani 0.518(3) 1 d D U P A 1
P2 P 0.67518(10) 0.42043(16) 0.47202(19) 0.0207(3) Uani 0.482(3) 1 d D U P A 2
F7 F 0.6997(2) 0.3706(2) 0.5620(3) 0.0810(15) Uani 0.482(3) 1 d D U P A 2
F8 F 0.71035(12) 0.49900(13) 0.51976(15) 0.0312(5) Uani 0.482(3) 1 d D U P A 2
F9 F 0.64937(13) 0.47188(16) 0.38177(18) 0.0489(7) Uani 0.482(3) 1 d D U P A 2
F10 F 0.6423(4) 0.3409(4) 0.4244(5) 0.0364(12) Uani 0.482(3) 1 d D U P A 2
F11 F 0.73457(17) 0.4021(3) 0.4300(4) 0.0661(14) Uani 0.482(3) 1 d D U P A 2
F12 F 0.61510(12) 0.44377(19) 0.5083(2) 0.0580(9) Uani 0.482(3) 1 d D U P A 2
S1 S 0.48447(2) 0.28490(2) 0.41549(2) 0.01390(6) Uani 1 1 d . . . . .
Cl1 Cl 0.44532(2) 0.09318(2) 0.48548(2) 0.01671(6) Uani 1 1 d . . . . .
Rh1 Rh 0.39251(2) 0.20124(2) 0.39437(2) 0.01117(3) Uani 1 1 d . . . . .
C21 C 0.5122(5) 0.4918(5) 0.6857(8) 0.101(2) Uani 0.5 1 d D . P B -1
H21A H 0.5192 0.4594 0.6333 0.152 Uiso 0.5 1 calc R U P B -1
H21B H 0.5489 0.5249 0.709 0.152 Uiso 0.5 1 calc R U P B -1
H21C H 0.4764 0.5271 0.6658 0.152 Uiso 0.5 1 calc R U P B -1
C22 C 0.5005(5) 0.4367(2) 0.7601(9) 0.0490(17) Uani 0.5 1 d D U P B -1
O2 O 0.5028(12) 0.36427(15) 0.7542(12) 0.0482(15) Uani 0.5 1 d D U P B -1
C23 C 0.4856(6) 0.4741(5) 0.8431(8) 0.101(2) Uani 0.5 1 d D U P B -1
H23A H 0.4407 0.4803 0.8349 0.152 Uiso 0.5 1 calc R U P B -1
H23B H 0.5053 0.5275 0.8529 0.152 Uiso 0.5 1 calc R U P B -1
H23C H 0.5008 0.4395 0.8965 0.152 Uiso 0.5 1 calc R U P B -1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.423(2) . ?
C1 C2 1.432(2) . ?
C1 C6 1.494(2) . ?
C1 Rh1 2.1717(13) . ?
C2 C3 1.4379(19) . ?
C2 C7 1.496(2) . ?
C2 Rh1 2.1451(13) . ?
C3 C4 1.422(2) . ?
C3 C8 1.491(2) . ?
C3 Rh1 2.1504(13) . ?
C4 C5 1.451(2) . ?
C4 C9 1.495(2) . ?
C4 Rh1 2.1449(13) . ?
C5 C10 1.492(2) . ?
C5 Rh1 2.1426(13) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N1 1.3432(17) . ?
C11 C12 1.3820(19) . ?
C11 H11 0.95 . ?
C12 C13 1.3834(19) . ?
C12 H12 0.95 . ?
C13 C14 1.3949(18) . ?
C13 H13 0.95 . ?
C14 C15 1.3911(17) . ?
C14 C16 1.4868(17) . ?
C15 N1 1.3426(16) . ?
C15 H15 0.95 . ?
C16 N2 1.3062(16) . ?
C16 S1 1.7207(13) . ?
C17 N2 1.4725(17) . ?
C17 C18 1.520(2) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 O1 1.425(2) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 O1 1.422(2) . ?
C19 C20 1.5169(19) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 N2 1.4763(16) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
N1 Rh1 2.1243(11) 2_655 ?
P1 F3 1.568(4) . ?
P1 F6 1.576(4) . ?
P1 F1 1.580(3) . ?
P1 F2 1.584(4) . ?
P1 F4 1.595(4) . ?
P1 F5 1.602(8) . ?
P2 F7 1.568(4) . ?
P2 F12 1.579(3) . ?
P2 F9 1.591(3) . ?
P2 F11 1.592(4) . ?
P2 F10 1.595(6) . ?
P2 F8 1.601(3) . ?
S1 Rh1 2.4237(4) . ?
Cl1 Rh1 2.3936(3) . ?
Rh1 N1 2.1243(11) 2_655 ?
C21 C22 1.494(8) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 O2 1.200(5) . ?
C22 C23 1.474(10) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?

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
C5 C1 C2 108.80(12) . . ?
C5 C1 C6 125.69(16) . . ?
C2 C1 C6 125.52(16) . . ?
C5 C1 Rh1 69.63(8) . . ?
C2 C1 Rh1 69.62(8) . . ?
C6 C1 Rh1 126.67(10) . . ?
C1 C2 C3 107.19(13) . . ?
C1 C2 C7 127.15(15) . . ?
C3 C2 C7 125.57(15) . . ?
C1 C2 Rh1 71.63(8) . . ?
C3 C2 Rh1 70.64(7) . . ?
C7 C2 Rh1 125.62(10) . . ?
C4 C3 C2 108.75(12) . . ?
C4 C3 C8 126.92(14) . . ?
C2 C3 C8 124.28(15) . . ?
C4 C3 Rh1 70.46(7) . . ?
C2 C3 Rh1 70.25(7) . . ?
C8 C3 Rh1 127.00(10) . . ?
C3 C4 C5 107.56(13) . . ?
C3 C4 C9 125.80(14) . . ?
C5 C4 C9 126.54(15) . . ?
C3 C4 Rh1 70.88(8) . . ?
C5 C4 Rh1 70.14(7) . . ?
C9 C4 Rh1 127.26(10) . . ?
C1 C5 C4 107.60(13) . . ?
C1 C5 C10 127.16(15) . . ?
C4 C5 C10 125.14(16) . . ?
C1 C5 Rh1 71.84(8) . . ?
C4 C5 Rh1 70.31(7) . . ?
C10 C5 Rh1 126.14(11) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 122.40(12) . . ?
N1 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 119.16(12) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 118.78(12) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 118.79(12) . . ?
C15 C14 C16 119.48(11) . . ?
C13 C14 C16 121.70(11) . . ?
N1 C15 C14 122.05(11) . . ?
N1 C15 H15 119 . . ?
C14 C15 H15 119 . . ?
N2 C16 C14 118.48(11) . . ?
N2 C16 S1 122.40(10) . . ?
C14 C16 S1 119.09(9) . . ?
N2 C17 C18 107.99(13) . . ?
N2 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
N2 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
O1 C18 C17 112.06(13) . . ?
O1 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
O1 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
O1 C19 C20 111.50(13) . . ?
O1 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
O1 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108 . . ?
N2 C20 C19 108.91(11) . . ?
N2 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
N2 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C15 N1 C11 118.82(11) . . ?
C15 N1 Rh1 120.73(9) . 2_655 ?
C11 N1 Rh1 120.22(9) . 2_655 ?
C16 N2 C17 123.78(11) . . ?
C16 N2 C20 125.04(11) . . ?
C17 N2 C20 111.17(11) . . ?
C19 O1 C18 110.28(11) . . ?
F3 P1 F6 89.2(3) . . ?
F3 P1 F1 178.8(3) . . ?
F6 P1 F1 90.2(2) . . ?
F3 P1 F2 89.6(2) . . ?
F6 P1 F2 90.8(2) . . ?
F1 P1 F2 89.4(2) . . ?
F3 P1 F4 90.4(2) . . ?
F6 P1 F4 91.0(2) . . ?
F1 P1 F4 90.6(2) . . ?
F2 P1 F4 178.2(3) . . ?
F3 P1 F5 91.2(4) . . ?
F6 P1 F5 179.4(4) . . ?
F1 P1 F5 89.4(3) . . ?
F2 P1 F5 88.8(4) . . ?
F4 P1 F5 89.4(4) . . ?
F7 P2 F12 90.3(3) . . ?
F7 P2 F9 178.8(3) . . ?
F12 P2 F9 88.55(19) . . ?
F7 P2 F11 93.7(3) . . ?
F12 P2 F11 175.8(3) . . ?
F9 P2 F11 87.4(3) . . ?
F7 P2 F10 89.6(3) . . ?
F12 P2 F10 90.7(3) . . ?
F9 P2 F10 90.7(3) . . ?
F11 P2 F10 90.5(3) . . ?
F7 P2 F8 89.7(2) . . ?
F12 P2 F8 91.00(19) . . ?
F9 P2 F8 89.96(18) . . ?
F11 P2 F8 87.8(2) . . ?
F10 P2 F8 178.2(3) . . ?
C16 S1 Rh1 106.51(4) . . ?
N1 Rh1 C5 156.97(5) 2_655 . ?
N1 Rh1 C4 118.15(5) 2_655 . ?
C5 Rh1 C4 39.55(5) . . ?
N1 Rh1 C2 102.75(5) 2_655 . ?
C5 Rh1 C2 65.58(6) . . ?
C4 Rh1 C2 65.62(5) . . ?
N1 Rh1 C3 92.88(5) 2_655 . ?
C5 Rh1 C3 65.34(5) . . ?
C4 Rh1 C3 38.67(5) . . ?
C2 Rh1 C3 39.11(5) . . ?
N1 Rh1 C1 139.58(5) 2_655 . ?
C5 Rh1 C1 38.52(6) . . ?
C4 Rh1 C1 64.99(5) . . ?
C2 Rh1 C1 38.75(6) . . ?
C3 Rh1 C1 64.61(5) . . ?
N1 Rh1 Cl1 90.34(3) 2_655 . ?
C5 Rh1 Cl1 111.48(4) . . ?
C4 Rh1 Cl1 150.98(4) . . ?
C2 Rh1 Cl1 104.82(4) . . ?
C3 Rh1 Cl1 143.42(4) . . ?
C1 Rh1 Cl1 90.15(4) . . ?
N1 Rh1 S1 90.39(3) 2_655 . ?
C5 Rh1 S1 95.52(4) . . ?
C4 Rh1 S1 92.26(4) . . ?
C2 Rh1 S1 157.62(4) . . ?
C3 Rh1 S1 123.41(4) . . ?
C1 Rh1 S1 129.93(5) . . ?
Cl1 Rh1 S1 92.968(12) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 C23 120.0(11) . . ?
O2 C22 C21 122.3(12) . . ?
C23 C22 C21 117.7(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

####################################################################### 
# 
# 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_shelx_CCDC11
_database_code_depnum_ccdc_archive 'CCDC 2154939'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;university of Washington
United States of America
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;

_audit_creation_date             2021-08-19T13:07:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H58 Cl2 Ir2 N4 S2, 2(F6 P)'
_chemical_formula_sum            'C42 H58 Cl2 F12 Ir2 N4 P2 S2'
_chemical_formula_weight         1428.28

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.2773(2)
_cell_length_b                   12.9050(4)
_cell_length_c                   22.8179(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.1090(10)
_cell_angle_gamma                90
_cell_volume                     2436.92(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9090
_cell_measurement_theta_min      2
_cell_measurement_theta_max      20
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       piece
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL-Scalepack
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  0.781
_shelx_estimated_absorpt_T_min   0.654
_shelx_estimated_absorpt_T_max   0.76

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.014553
_diffrn_orient_matrix_ub_12      -0.076449
_diffrn_orient_matrix_ub_13      -0.004735
_diffrn_orient_matrix_ub_21      -0.081636
_diffrn_orient_matrix_ub_22      0
_diffrn_orient_matrix_ub_23      -0.032884
_diffrn_orient_matrix_ub_31      0.087891
_diffrn_orient_matrix_ub_32      0.012658
_diffrn_orient_matrix_ub_33      -0.028594
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.1253
_diffrn_reflns_number            10200
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.785
_diffrn_reflns_theta_max         28.262
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.912
_reflns_Friedel_coverage         0
_reflns_number_total             5493
_reflns_number_gt                3367
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5493
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_restrained_S_all      0.911
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.794
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.208

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.9900(7) 0.8239(5) 0.6656(3) 0.0195(15) Uani 1 1 d . . . . .
C2 C 0.8640(7) 0.7560(5) 0.6818(3) 0.0194(16) Uani 1 1 d . . . . .
C3 C 0.7357(8) 0.8214(5) 0.7045(3) 0.0240(16) Uani 1 1 d . . . . .
C4 C 0.7874(7) 0.9262(5) 0.7017(3) 0.0212(16) Uani 1 1 d . . . . .
C5 C 0.9478(7) 0.9269(5) 0.6755(3) 0.0204(16) Uani 1 1 d . . . . .
C6 C 1.1478(7) 0.7868(5) 0.6418(3) 0.039(2) Uani 1 1 d . . . . .
H6A H 1.1828 0.834 0.6109 0.059 Uiso 1 1 calc R U . . .
H6B H 1.1339 0.717 0.6255 0.059 Uiso 1 1 calc R U . . .
H6C H 1.2295 0.7852 0.6734 0.059 Uiso 1 1 calc R U . . .
C7 C 0.8639(8) 0.6404(4) 0.6786(3) 0.0322(18) Uani 1 1 d . . . . .
H7A H 0.933 0.6178 0.6466 0.048 Uiso 1 1 calc R U . . .
H7B H 0.7533 0.6157 0.6713 0.048 Uiso 1 1 calc R U . . .
H7C H 0.9052 0.6118 0.7157 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5821(8) 0.7807(5) 0.7310(3) 0.0351(19) Uani 1 1 d . . . . .
H8A H 0.6056 0.7543 0.7705 0.053 Uiso 1 1 calc R U . . .
H8B H 0.5382 0.7247 0.7064 0.053 Uiso 1 1 calc R U . . .
H8C H 0.5027 0.8369 0.7331 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6977(7) 1.0205(5) 0.7223(3) 0.0285(17) Uani 1 1 d . . . . .
H9A H 0.5823 1.0044 0.7247 0.043 Uiso 1 1 calc R U . . .
H9B H 0.7129 1.0773 0.6945 0.043 Uiso 1 1 calc R U . . .
H9C H 0.7394 1.0411 0.761 0.043 Uiso 1 1 calc R U . . .
C10 C 1.0528(7) 1.0206(5) 0.6661(3) 0.0304(18) Uani 1 1 d . . . . .
H10A H 1.1376 1.0231 0.6967 0.046 Uiso 1 1 calc R U . . .
H10B H 0.9867 1.0834 0.6681 0.046 Uiso 1 1 calc R U . . .
H10C H 1.1025 1.0162 0.6276 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4949(8) 1.0033(5) 0.5817(3) 0.0300(18) Uani 1 1 d . . . . .
H11 H 0.4351 0.9502 0.6003 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4116(8) 1.0924(5) 0.5593(3) 0.0281(17) Uani 1 1 d . . . . .
H12 H 0.2984 1.1006 0.5634 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5039(8) 1.1660(5) 0.5315(3) 0.0243(17) Uani 1 1 d . . . . .
C14 C 0.6675(8) 1.1553(5) 0.5276(3) 0.0324(19) Uani 1 1 d . . . . .
H14 H 0.7303 1.2066 0.5088 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7383(8) 1.0696(5) 0.5512(3) 0.0270(17) Uani 1 1 d . . . . .
H15 H 0.8525 1.063 0.5496 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5845(8) 0.7473(5) 0.5009(3) 0.0307(18) Uani 1 1 d . . . . .
C17 C 0.6697(8) 0.6748(5) 0.4052(3) 0.0325(19) Uani 1 1 d . . . . .
H17A H 0.7791 0.6905 0.3908 0.039 Uiso 1 1 calc R U . . .
H17B H 0.5934 0.7266 0.3885 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6195(8) 0.5669(5) 0.3861(3) 0.0329(18) Uani 1 1 d . . . . .
H18A H 0.621 0.5623 0.3428 0.039 Uiso 1 1 calc R U . . .
H18B H 0.5077 0.5533 0.3987 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7325(8) 0.4851(5) 0.4124(3) 0.0344(19) Uani 1 1 d . . . . .
H19A H 0.694 0.4152 0.401 0.041 Uiso 1 1 calc R U . . .
H19B H 0.8424 0.4945 0.3969 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7387(8) 0.4937(5) 0.4786(3) 0.036(2) Uani 1 1 d . . . . .
H20A H 0.6329 0.4729 0.4943 0.043 Uiso 1 1 calc R U . . .
H20B H 0.8215 0.4453 0.4945 0.043 Uiso 1 1 calc R U . . .
C21 C 0.7780(8) 0.6016(5) 0.4989(3) 0.037(2) Uani 1 1 d . . . . .
H21A H 0.7677 0.6055 0.542 0.044 Uiso 1 1 calc R U . . .
H21B H 0.8915 0.6179 0.4894 0.044 Uiso 1 1 calc R U . . .
F1 F 0.1143(4) 0.7480(3) 0.28291(16) 0.0331(10) Uani 1 1 d . . . . .
F2 F -0.0100(4) 0.6053(3) 0.31832(17) 0.0349(10) Uani 1 1 d . . . . .
F3 F 0.1996(4) 0.5839(3) 0.38410(15) 0.0284(9) Uani 1 1 d . . . . .
F4 F 0.3194(4) 0.7266(3) 0.34800(17) 0.0344(10) Uani 1 1 d . . . . .
F5 F 0.2485(4) 0.5953(3) 0.28674(17) 0.0359(10) Uani 1 1 d . . . . .
F6 F 0.0628(4) 0.7365(3) 0.38001(17) 0.0355(10) Uani 1 1 d . . . . .
P1 P 0.1552(2) 0.66527(13) 0.33351(8) 0.0246(5) Uani 1 1 d . . . . .
S1 S 0.5657(2) 0.74517(13) 0.57740(8) 0.0264(4) Uani 1 1 d . . . . .
Cl1 Cl 0.92064(18) 0.85218(13) 0.52437(7) 0.0294(4) Uani 1 1 d . . . . .
Ir1 Ir 0.77443(3) 0.86225(2) 0.61432(2) 0.01793(9) Uani 1 1 d . . . . .
N1 N 0.6531(6) 0.9929(4) 0.5771(2) 0.0245(14) Uani 1 1 d . . . . .
N2 N 0.6693(7) 0.6800(4) 0.4708(3) 0.0340(16) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C5 1.395(8) . ?
C1 C2 1.416(8) . ?
C1 C6 1.502(8) . ?
C1 Ir1 2.171(6) . ?
C2 C3 1.459(8) . ?
C2 C7 1.494(8) . ?
C2 Ir1 2.181(6) . ?
C3 C4 1.421(9) . ?
C3 C8 1.512(8) . ?
C3 Ir1 2.155(6) . ?
C4 C5 1.468(8) . ?
C4 C9 1.505(8) . ?
C4 Ir1 2.160(6) . ?
C5 C10 1.506(8) . ?
C5 Ir1 2.151(6) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N1 1.323(8) . ?
C11 C12 1.430(8) . ?
C11 H11 0.95 . ?
C12 C13 1.381(8) . ?
C12 H12 0.95 . ?
C13 C14 1.365(8) . ?
C13 C16 1.522(9) 3_676 ?
C14 C15 1.359(8) . ?
C14 H14 0.95 . ?
C15 N1 1.356(7) . ?
C15 H15 0.95 . ?
C16 N2 1.319(8) . ?
C16 C13 1.522(9) 3_676 ?
C16 S1 1.755(7) . ?
C17 N2 1.498(9) . ?
C17 C18 1.515(9) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.526(9) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.514(9) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.502(9) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 N2 1.490(8) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
F1 P1 1.604(4) . ?
F2 P1 1.603(4) . ?
F3 P1 1.598(4) . ?
F4 P1 1.602(4) . ?
F5 P1 1.607(4) . ?
F6 P1 1.608(4) . ?
S1 Ir1 2.4335(17) . ?
Cl1 Ir1 2.4062(16) . ?
Ir1 N1 2.131(5) . ?

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
C5 C1 C2 111.1(6) . . ?
C5 C1 C6 125.7(6) . . ?
C2 C1 C6 123.2(6) . . ?
C5 C1 Ir1 70.4(3) . . ?
C2 C1 Ir1 71.4(3) . . ?
C6 C1 Ir1 126.1(5) . . ?
C1 C2 C3 106.3(5) . . ?
C1 C2 C7 127.2(6) . . ?
C3 C2 C7 126.5(6) . . ?
C1 C2 Ir1 70.6(3) . . ?
C3 C2 Ir1 69.4(3) . . ?
C7 C2 Ir1 126.4(4) . . ?
C4 C3 C2 108.2(6) . . ?
C4 C3 C8 127.2(6) . . ?
C2 C3 C8 124.4(6) . . ?
C4 C3 Ir1 70.9(4) . . ?
C2 C3 Ir1 71.3(4) . . ?
C8 C3 Ir1 127.4(5) . . ?
C3 C4 C5 107.4(5) . . ?
C3 C4 C9 127.2(6) . . ?
C5 C4 C9 125.3(6) . . ?
C3 C4 Ir1 70.6(4) . . ?
C5 C4 Ir1 69.8(3) . . ?
C9 C4 Ir1 125.5(4) . . ?
C1 C5 C4 106.9(5) . . ?
C1 C5 C10 126.6(6) . . ?
C4 C5 C10 126.3(6) . . ?
C1 C5 Ir1 72.0(4) . . ?
C4 C5 Ir1 70.4(3) . . ?
C10 C5 Ir1 126.8(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 121.6(7) . . ?
N1 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 116.7(6) . . ?
C13 C12 H12 121.6 . . ?
C11 C12 H12 121.6 . . ?
C14 C13 C12 121.2(6) . . ?
C14 C13 C16 120.8(6) . 3_676 ?
C12 C13 C16 117.6(6) . 3_676 ?
C15 C14 C13 118.5(7) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
N1 C15 C14 122.8(6) . . ?
N1 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N2 C16 C13 119.1(6) . 3_676 ?
N2 C16 S1 124.6(5) . . ?
C13 C16 S1 116.3(5) 3_676 . ?
N2 C17 C18 108.8(6) . . ?
N2 C17 H17A 109.9 . . ?
C18 C17 H17A 109.9 . . ?
N2 C17 H17B 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C17 C18 C19 111.2(6) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108 . . ?
C20 C19 C18 110.5(6) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 112.2(6) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N2 C21 C20 111.8(6) . . ?
N2 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
N2 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
F3 P1 F4 89.6(2) . . ?
F3 P1 F2 91.3(2) . . ?
F4 P1 F2 179.1(2) . . ?
F3 P1 F1 178.8(2) . . ?
F4 P1 F1 89.2(2) . . ?
F2 P1 F1 89.9(2) . . ?
F3 P1 F5 90.2(2) . . ?
F4 P1 F5 89.9(2) . . ?
F2 P1 F5 90.2(2) . . ?
F1 P1 F5 89.6(2) . . ?
F3 P1 F6 90.3(2) . . ?
F4 P1 F6 89.7(2) . . ?
F2 P1 F6 90.3(2) . . ?
F1 P1 F6 89.9(2) . . ?
F5 P1 F6 179.3(2) . . ?
C16 S1 Ir1 105.0(2) . . ?
N1 Ir1 C5 104.8(2) . . ?
N1 Ir1 C3 119.8(2) . . ?
C5 Ir1 C3 65.5(2) . . ?
N1 Ir1 C4 94.6(2) . . ?
C5 Ir1 C4 39.8(2) . . ?
C3 Ir1 C4 38.4(2) . . ?
N1 Ir1 C1 140.5(2) . . ?
C5 Ir1 C1 37.6(2) . . ?
C3 Ir1 C1 64.2(2) . . ?
C4 Ir1 C1 64.2(2) . . ?
N1 Ir1 C2 158.5(2) . . ?
C5 Ir1 C2 64.7(2) . . ?
C3 Ir1 C2 39.3(2) . . ?
C4 Ir1 C2 65.0(2) . . ?
C1 Ir1 C2 38.0(2) . . ?
N1 Ir1 Cl1 86.75(15) . . ?
C5 Ir1 Cl1 103.53(18) . . ?
C3 Ir1 Cl1 152.63(18) . . ?
C4 Ir1 Cl1 142.35(18) . . ?
C1 Ir1 Cl1 91.46(17) . . ?
C2 Ir1 Cl1 113.49(17) . . ?
N1 Ir1 S1 91.57(15) . . ?
C5 Ir1 S1 157.82(17) . . ?
C3 Ir1 S1 93.50(19) . . ?
C4 Ir1 S1 125.39(18) . . ?
C1 Ir1 S1 127.97(18) . . ?
C2 Ir1 S1 94.79(17) . . ?
Cl1 Ir1 S1 92.11(6) . . ?
C11 N1 C15 119.0(6) . . ?
C11 N1 Ir1 120.5(5) . . ?
C15 N1 Ir1 120.4(4) . . ?
C16 N2 C21 123.0(6) . . ?
C16 N2 C17 124.2(6) . . ?
C21 N2 C17 112.7(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_shelx_CCDC12
_database_code_depnum_ccdc_archive 'CCDC 2154942'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;university of Washington
United States of America
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;

_audit_creation_date             2021-02-02T15:56:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C21 H29 Ir N8 S, C H2 Cl2'
_chemical_formula_sum            'C22 H31 Cl2 Ir N8 S'
_chemical_formula_weight         702.71

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1957(5)
_cell_length_b                   26.6373(14)
_cell_length_c                   8.8859(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.619(3)
_cell_angle_gamma                90
_cell_volume                     2648.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.57
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.501
_shelx_estimated_absorpt_T_max   0.901

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.006464
_diffrn_orient_matrix_ub_12      -0.006327
_diffrn_orient_matrix_ub_13      0.087748
_diffrn_orient_matrix_ub_21      -0.023969
_diffrn_orient_matrix_ub_22      -0.036074
_diffrn_orient_matrix_ub_23      -0.016348
_diffrn_orient_matrix_ub_31      0.109811
_diffrn_orient_matrix_ub_32      -0.008246
_diffrn_orient_matrix_ub_33      0.004185
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_number            9061
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.529
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_reflns_Friedel_coverage         0
_reflns_number_total             4586
_reflns_number_gt                3513
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4586
_refine_ls_number_parameters     312
_refine_ls_number_restraints     9
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.432
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.124

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.7883(4) 0.79587(17) 0.1090(5) 0.0164(11) Uani 1 1 d . . . . .
C2 C 0.6666(4) 0.80707(18) 0.1405(5) 0.0159(11) Uani 1 1 d . U . . .
C3 C 0.6639(4) 0.84428(18) 0.2589(5) 0.0185(11) Uani 1 1 d . . . . .
C4 C 0.7877(4) 0.85534(18) 0.3037(5) 0.0180(11) Uani 1 1 d . . . . .
C5 C 0.8633(4) 0.82487(18) 0.2109(6) 0.0206(12) Uani 1 1 d . . . . .
C6 C 0.8309(5) 0.75709(19) 0.0015(6) 0.0287(13) Uani 1 1 d . . . . .
H6A H 0.8462 0.7256 0.0556 0.043 Uiso 1 1 calc R U . . .
H6B H 0.9047 0.7687 -0.0439 0.043 Uiso 1 1 calc R U . . .
H6C H 0.7696 0.7516 -0.0777 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5610(5) 0.7848(2) 0.0623(6) 0.0275(13) Uani 1 1 d . . . . .
H7A H 0.5793 0.7784 -0.0432 0.041 Uiso 1 1 calc R U . . .
H7B H 0.4935 0.8081 0.0671 0.041 Uiso 1 1 calc R U . . .
H7C H 0.5404 0.7531 0.1111 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5557(5) 0.86445(19) 0.3301(6) 0.0261(13) Uani 1 1 d . . . . .
H8A H 0.488 0.8632 0.2579 0.039 Uiso 1 1 calc R U . . .
H8B H 0.57 0.8993 0.3609 0.039 Uiso 1 1 calc R U . . .
H8C H 0.5376 0.8442 0.4187 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8272(5) 0.8899(2) 0.4246(6) 0.0273(13) Uani 1 1 d . . . . .
H9A H 0.8189 0.8734 0.5224 0.041 Uiso 1 1 calc R U . . .
H9B H 0.7779 0.9203 0.4207 0.041 Uiso 1 1 calc R U . . .
H9C H 0.911 0.8989 0.4111 0.041 Uiso 1 1 calc R U . . .
C10 C 0.9969(4) 0.8232(2) 0.2204(7) 0.0269(13) Uani 1 1 d . . . . .
H10A H 1.0227 0.7933 0.2771 0.04 Uiso 1 1 calc R U . . .
H10B H 1.0272 0.8534 0.2715 0.04 Uiso 1 1 calc R U . . .
H10C H 1.0283 0.8216 0.1186 0.04 Uiso 1 1 calc R U . . .
C11 C 0.6415(4) 0.97606(18) 0.1136(5) 0.0156(11) Uani 1 1 d . . . . .
H11 H 0.571 0.9562 0.1113 0.019 Uiso 1 1 calc R U . . .
C12 C 0.6309(4) 1.02689(18) 0.1262(5) 0.0163(11) Uani 1 1 d . . . . .
H12 H 0.5544 1.0418 0.1353 0.02 Uiso 1 1 calc R U . . .
C13 C 0.7327(4) 1.05665(17) 0.1256(5) 0.0125(10) Uani 1 1 d . . . . .
C14 C 0.8426(4) 1.03306(18) 0.1227(5) 0.0179(11) Uani 1 1 d . . . . .
H14 H 0.9142 1.0522 0.1281 0.021 Uiso 1 1 calc R U . . .
C15 C 0.8471(4) 0.98138(18) 0.1118(5) 0.0160(11) Uani 1 1 d . . . . .
H15 H 0.9231 0.9655 0.1097 0.019 Uiso 1 1 calc R U . . .
C16 C 0.7213(4) 1.11171(18) 0.1140(5) 0.0159(11) Uani 1 1 d . . . . .
C17 C 0.6743(5) 1.19216(19) 0.2347(6) 0.0220(12) Uani 1 1 d . . . . .
H17A H 0.5893 1.1985 0.2558 0.026 Uiso 1 1 calc R U . . .
H17B H 0.69 1.2054 0.133 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7528(4) 1.21951(19) 0.3502(6) 0.0222(12) Uani 1 1 d . . . . .
H18A H 0.7305 1.2555 0.3519 0.027 Uiso 1 1 calc R U . . .
H18B H 0.8374 1.2172 0.3211 0.027 Uiso 1 1 calc R U . . .
C19 C 0.7396(5) 1.19719(18) 0.5064(6) 0.0217(12) Uani 1 1 d . . . . .
H19A H 0.6578 1.2035 0.5417 0.026 Uiso 1 1 calc R U . . .
H19B H 0.7971 1.2133 0.578 0.026 Uiso 1 1 calc R U . . .
C20 C 0.7629(5) 1.14092(19) 0.5006(6) 0.0239(12) Uani 1 1 d . . . . .
H20A H 0.8475 1.1351 0.4763 0.029 Uiso 1 1 calc R U . . .
H20B H 0.7494 1.1263 0.6012 0.029 Uiso 1 1 calc R U . . .
C21 C 0.6836(5) 1.11443(18) 0.3853(5) 0.0215(12) Uani 1 1 d . . . . .
H21A H 0.7061 1.0785 0.38 0.026 Uiso 1 1 calc R U . . .
H21B H 0.5992 1.1165 0.4153 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2444(5) 0.9986(2) 0.2661(6) 0.0262(12) Uani 1 1 d . . . . .
H22A H 0.2354 1.031 0.2123 0.031 Uiso 1 1 calc R U . . .
H22B H 0.2525 0.9718 0.1901 0.031 Uiso 1 1 calc R U . . .
N1 N 0.7490(3) 0.95266(15) 0.1043(4) 0.0139(9) Uani 1 1 d . . . . .
N2 N 0.6968(3) 1.13796(14) 0.2372(4) 0.0159(9) Uani 1 1 d . . . . .
N3 N 0.6312(4) 0.89205(15) -0.1073(5) 0.0200(9) Uani 1 1 d . U . . .
N4 N 0.6305(3) 0.86326(16) -0.2112(5) 0.0199(9) Uani 1 1 d . U . . .
N5 N 0.6258(4) 0.83631(19) -0.3137(5) 0.0343(12) Uani 1 1 d . U . . .
N6 N 0.8860(4) 0.89571(16) -0.0876(5) 0.0228(10) Uani 1 1 d . . . . .
N7 N 0.9323(4) 0.86462(16) -0.1632(5) 0.0229(10) Uani 1 1 d . . . . .
N8 N 0.9805(4) 0.83612(19) -0.2403(6) 0.0388(13) Uani 1 1 d . . . . .
Cl1 Cl 0.11629(12) 0.98738(6) 0.37262(17) 0.0356(4) Uani 1 1 d . . . . .
Cl2 Cl 0.37518(12) 1.00036(6) 0.38528(17) 0.0377(4) Uani 1 1 d . . . . .
S1 S 0.73456(12) 1.13439(5) -0.06053(14) 0.0211(3) Uani 1 1 d . . . . .
Ir1 Ir 0.75684(2) 0.87462(2) 0.06964(2) 0.01194(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C2 1.430(6) . ?
C1 C5 1.441(7) . ?
C1 C6 1.494(7) . ?
C1 Ir1 2.154(5) . ?
C2 C3 1.446(7) . ?
C2 C7 1.479(7) . ?
C2 Ir1 2.166(4) . ?
C3 C4 1.461(7) . ?
C3 C8 1.483(7) . ?
C3 Ir1 2.159(5) . ?
C4 C5 1.448(7) . ?
C4 C9 1.473(7) . ?
C4 Ir1 2.161(5) . ?
C5 C10 1.497(6) . ?
C5 Ir1 2.160(5) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N1 1.360(6) . ?
C11 C12 1.364(6) . ?
C11 H11 0.95 . ?
C12 C13 1.388(6) . ?
C12 H12 0.95 . ?
C13 C14 1.383(6) . ?
C13 C16 1.476(6) . ?
C14 C15 1.381(7) . ?
C14 H14 0.95 . ?
C15 N1 1.339(6) . ?
C15 H15 0.95 . ?
C16 N2 1.334(6) . ?
C16 S1 1.675(5) . ?
C17 N2 1.466(6) . ?
C17 C18 1.519(7) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.521(7) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.523(7) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.512(7) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 N2 1.469(6) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 Cl1 1.766(5) . ?
C22 Cl2 1.784(5) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
N1 Ir1 2.103(4) . ?
N3 N4 1.200(6) . ?
N3 Ir1 2.131(4) . ?
N4 N5 1.160(6) . ?
N6 N7 1.194(6) . ?
N6 Ir1 2.115(4) . ?
N7 N8 1.166(6) . ?

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
C2 C1 C5 107.8(4) . . ?
C2 C1 C6 126.3(5) . . ?
C5 C1 C6 125.5(5) . . ?
C2 C1 Ir1 71.1(3) . . ?
C5 C1 Ir1 70.7(3) . . ?
C6 C1 Ir1 128.5(3) . . ?
C1 C2 C3 109.0(4) . . ?
C1 C2 C7 125.3(5) . . ?
C3 C2 C7 125.7(4) . . ?
C1 C2 Ir1 70.2(3) . . ?
C3 C2 Ir1 70.2(3) . . ?
C7 C2 Ir1 124.8(3) . . ?
C2 C3 C4 107.3(4) . . ?
C2 C3 C8 126.4(4) . . ?
C4 C3 C8 126.2(5) . . ?
C2 C3 Ir1 70.7(3) . . ?
C4 C3 Ir1 70.3(3) . . ?
C8 C3 Ir1 127.9(3) . . ?
C5 C4 C3 107.3(4) . . ?
C5 C4 C9 126.7(5) . . ?
C3 C4 C9 126.0(5) . . ?
C5 C4 Ir1 70.4(3) . . ?
C3 C4 Ir1 70.2(3) . . ?
C9 C4 Ir1 126.2(3) . . ?
C1 C5 C4 108.6(4) . . ?
C1 C5 C10 125.6(5) . . ?
C4 C5 C10 125.8(5) . . ?
C1 C5 Ir1 70.3(3) . . ?
C4 C5 Ir1 70.4(3) . . ?
C10 C5 Ir1 125.8(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 122.7(4) . . ?
N1 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 C16 121.7(4) . . ?
C12 C13 C16 119.9(4) . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N1 C15 C14 122.8(5) . . ?
N1 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N2 C16 C13 118.9(4) . . ?
N2 C16 S1 126.6(4) . . ?
C13 C16 S1 114.4(3) . . ?
N2 C17 C18 111.5(4) . . ?
N2 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N2 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108 . . ?
C17 C18 C19 111.1(4) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108 . . ?
C18 C19 C20 109.5(4) . . ?
C18 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 C19 112.6(4) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
N2 C21 C20 109.7(4) . . ?
N2 C21 H21A 109.7 . . ?
C20 C21 H21A 109.7 . . ?
N2 C21 H21B 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
Cl1 C22 Cl2 110.6(3) . . ?
Cl1 C22 H22A 109.5 . . ?
Cl2 C22 H22A 109.5 . . ?
Cl1 C22 H22B 109.5 . . ?
Cl2 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C15 N1 C11 117.5(4) . . ?
C15 N1 Ir1 122.3(3) . . ?
C11 N1 Ir1 120.2(3) . . ?
C16 N2 C17 122.9(4) . . ?
C16 N2 C21 122.7(4) . . ?
C17 N2 C21 114.4(4) . . ?
N4 N3 Ir1 114.7(3) . . ?
N5 N4 N3 177.4(5) . . ?
N7 N6 Ir1 120.2(4) . . ?
N8 N7 N6 176.7(5) . . ?
N1 Ir1 N6 82.31(15) . . ?
N1 Ir1 N3 82.14(15) . . ?
N6 Ir1 N3 84.50(16) . . ?
N1 Ir1 C1 161.07(16) . . ?
N6 Ir1 C1 104.74(17) . . ?
N3 Ir1 C1 115.69(17) . . ?
N1 Ir1 C3 103.47(16) . . ?
N6 Ir1 C3 165.34(18) . . ?
N3 Ir1 C3 109.48(17) . . ?
C1 Ir1 C3 65.74(18) . . ?
N1 Ir1 C5 123.09(17) . . ?
N6 Ir1 C5 99.81(17) . . ?
N3 Ir1 C5 154.69(18) . . ?
C1 Ir1 C5 39.03(18) . . ?
C3 Ir1 C5 65.68(18) . . ?
N1 Ir1 C4 95.76(16) . . ?
N6 Ir1 C4 127.26(18) . . ?
N3 Ir1 C4 147.81(17) . . ?
C1 Ir1 C4 65.87(18) . . ?
C3 Ir1 C4 39.55(17) . . ?
C5 Ir1 C4 39.15(19) . . ?
N1 Ir1 C2 139.18(16) . . ?
N6 Ir1 C2 138.25(17) . . ?
N3 Ir1 C2 95.28(17) . . ?
C1 Ir1 C2 38.66(17) . . ?
C3 Ir1 C2 39.06(18) . . ?
C5 Ir1 C2 64.88(18) . . ?
C4 Ir1 C2 65.53(18) . . ?

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 C1 C2 C3 1.8(5) . . . . ?
C6 C1 C2 C3 175.8(5) . . . . ?
Ir1 C1 C2 C3 -59.8(3) . . . . ?
C5 C1 C2 C7 -179.3(4) . . . . ?
C6 C1 C2 C7 -5.2(7) . . . . ?
Ir1 C1 C2 C7 119.2(5) . . . . ?
C5 C1 C2 Ir1 61.5(3) . . . . ?
C6 C1 C2 Ir1 -124.4(5) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C7 C2 C3 C4 179.7(4) . . . . ?
Ir1 C2 C3 C4 -61.1(3) . . . . ?
C1 C2 C3 C8 -176.8(4) . . . . ?
C7 C2 C3 C8 4.2(8) . . . . ?
Ir1 C2 C3 C8 123.4(5) . . . . ?
C1 C2 C3 Ir1 59.8(3) . . . . ?
C7 C2 C3 Ir1 -119.2(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C8 C3 C4 C5 175.9(5) . . . . ?
Ir1 C3 C4 C5 -61.0(3) . . . . ?
C2 C3 C4 C9 -177.7(5) . . . . ?
C8 C3 C4 C9 -2.2(8) . . . . ?
Ir1 C3 C4 C9 120.9(5) . . . . ?
C2 C3 C4 Ir1 61.4(3) . . . . ?
C8 C3 C4 Ir1 -123.1(5) . . . . ?
C2 C1 C5 C4 -1.5(5) . . . . ?
C6 C1 C5 C4 -175.6(4) . . . . ?
Ir1 C1 C5 C4 60.3(3) . . . . ?
C2 C1 C5 C10 177.7(4) . . . . ?
C6 C1 C5 C10 3.6(8) . . . . ?
Ir1 C1 C5 C10 -120.5(5) . . . . ?
C2 C1 C5 Ir1 -61.8(3) . . . . ?
C6 C1 C5 Ir1 124.1(5) . . . . ?
C3 C4 C5 C1 0.7(5) . . . . ?
C9 C4 C5 C1 178.8(5) . . . . ?
Ir1 C4 C5 C1 -60.1(3) . . . . ?
C3 C4 C5 C10 -178.5(4) . . . . ?
C9 C4 C5 C10 -0.4(8) . . . . ?
Ir1 C4 C5 C10 120.7(5) . . . . ?
C3 C4 C5 Ir1 60.8(3) . . . . ?
C9 C4 C5 Ir1 -121.1(5) . . . . ?
N1 C11 C12 C13 1.8(7) . . . . ?
C11 C12 C13 C14 -4.5(7) . . . . ?
C11 C12 C13 C16 170.0(4) . . . . ?
C12 C13 C14 C15 3.7(7) . . . . ?
C16 C13 C14 C15 -170.7(4) . . . . ?
C13 C14 C15 N1 -0.2(7) . . . . ?
C14 C13 C16 N2 -105.9(5) . . . . ?
C12 C13 C16 N2 79.9(6) . . . . ?
C14 C13 C16 S1 77.1(5) . . . . ?
C12 C13 C16 S1 -97.1(5) . . . . ?
N2 C17 C18 C19 -54.0(5) . . . . ?
C17 C18 C19 C20 53.9(6) . . . . ?
C18 C19 C20 C21 -55.5(6) . . . . ?
C19 C20 C21 N2 55.1(6) . . . . ?
C14 C15 N1 C11 -2.6(7) . . . . ?
C14 C15 N1 Ir1 174.8(3) . . . . ?
C12 C11 N1 C15 1.7(7) . . . . ?
C12 C11 N1 Ir1 -175.6(4) . . . . ?
C13 C16 N2 C17 -174.9(4) . . . . ?
S1 C16 N2 C17 1.6(7) . . . . ?
C13 C16 N2 C21 1.7(7) . . . . ?
S1 C16 N2 C21 178.2(4) . . . . ?
C18 C17 N2 C16 -127.7(5) . . . . ?
C18 C17 N2 C21 55.4(5) . . . . ?
C20 C21 N2 C16 128.1(5) . . . . ?
C20 C21 N2 C17 -55.1(5) . . . . ?

####################################################################### 
# 
# 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_shelx_CCDC13
_database_code_depnum_ccdc_archive 'CCDC 2154937'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;university of Washington
United States of America
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;

_audit_creation_date             2021-10-28T15:32:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H58 Cl2 N4 Rh2 S2, 2(F6 P)'
_chemical_formula_sum            'C42 H58 Cl2 F12 N4 P2 Rh2 S2'
_chemical_formula_weight         1249.7

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.959(2)
_cell_length_b                   12.268(3)
_cell_length_c                   13.193(4)
_cell_angle_alpha                97.420(19)
_cell_angle_beta                 99.95(2)
_cell_angle_gamma                102.764(16)
_cell_volume                     1218.6(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    647
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      15.89
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       shard
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2012/1 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_T_max  0.644
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.923

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.099146
_diffrn_orient_matrix_ub_12      -0.026341
_diffrn_orient_matrix_ub_13      -0.062462
_diffrn_orient_matrix_ub_21      0.086608
_diffrn_orient_matrix_ub_22      -0.001823
_diffrn_orient_matrix_ub_23      -0.046426
_diffrn_orient_matrix_ub_31      -0.004096
_diffrn_orient_matrix_ub_32      -0.080663
_diffrn_orient_matrix_ub_33      0.007124
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1368
_diffrn_reflns_av_unetI/netI     0.2052
_diffrn_reflns_number            4480
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.591
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             4480
_reflns_number_gt                1876
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2014/7
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0096(13)
_refine_ls_number_reflns         4480
_refine_ls_number_parameters     304
_refine_ls_number_restraints     54
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1377
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.927
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.14
_refine_diff_density_min         -1.18
_refine_diff_density_rms         0.163

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.25619(12) 0.19555(7) 1.25332(7) 0.0330(3) Uani 1 1 d . . . . .
P1 P -0.1206(4) -0.3273(2) 1.3250(2) 0.0378(8) Uani 1 1 d . . . . .
Cl1 Cl 0.4857(4) 0.1120(2) 1.1989(2) 0.0436(8) Uani 1 1 d . . . . .
S1 S 0.2400(4) 0.3067(2) 1.1119(2) 0.0434(8) Uani 1 1 d . . . . .
F2 F -0.2099(8) -0.4600(5) 1.2975(5) 0.0496(17) Uani 1 1 d . . . . .
F6 F 0.0310(8) -0.3483(6) 1.2678(6) 0.067(2) Uani 1 1 d . . . . .
F5 F -0.2778(9) -0.3067(5) 1.3800(5) 0.0586(19) Uani 1 1 d . . . . .
F1 F -0.0157(9) -0.3423(6) 1.4331(5) 0.062(2) Uani 1 1 d . . . . .
F4 F -0.0348(10) -0.1951(5) 1.3501(6) 0.073(2) Uani 1 1 d . . . . .
F3 F -0.2358(8) -0.3137(5) 1.2172(5) 0.0532(18) Uani 1 1 d . . . . .
N2 N -0.4850(11) -0.2678(6) 0.9966(7) 0.033(2) Uani 1 1 d . . . . .
N1 N 0.0646(12) 0.0540(7) 1.1603(7) 0.033(2) Uani 1 1 d . . . . .
C12 C -0.0406(14) -0.1484(9) 1.1110(8) 0.036(3) Uani 1 1 d . . . . .
H12 H -0.0219 -0.2217 1.1152 0.043 Uiso 1 1 calc R U . . .
C14 C -0.2205(14) -0.0279(9) 1.0519(9) 0.043(3) Uani 1 1 d . . . . .
H14 H -0.3273 -0.0178 1.0141 0.051 Uiso 1 1 calc R U . . .
C1 C 0.2912(14) 0.1711(8) 1.4134(8) 0.035(2) Uani 1 1 d . U . . .
C13 C -0.1952(14) -0.1352(8) 1.0531(8) 0.032(3) Uani 1 1 d . U . . .
C17 C -0.6279(14) -0.3545(8) 0.9203(8) 0.039(3) Uani 1 1 d . U . . .
H17A H -0.5769 -0.3901 0.8653 0.046 Uiso 1 1 calc R U . . .
H17B H -0.7148 -0.3169 0.8863 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1379(14) 0.2950(8) 1.3492(8) 0.033(2) Uani 1 1 d . U . . .
C16 C -0.3215(16) -0.2368(9) 0.9843(8) 0.043(3) Uani 1 1 d . U . . .
C8 C -0.0082(14) 0.3515(9) 1.3150(9) 0.046(3) Uani 1 1 d . U . . .
H8A H -0.1196 0.2936 1.2897 0.068 Uiso 1 1 calc R U . . .
H8B H 0.0192 0.393 1.2588 0.068 Uiso 1 1 calc R U . . .
H8C H -0.0188 0.4046 1.3744 0.068 Uiso 1 1 calc R U . . .
C2 C 0.1198(13) 0.1863(8) 1.3800(8) 0.031(2) Uani 1 1 d . U . . .
C11 C 0.0854(14) -0.0517(8) 1.1624(8) 0.034(3) Uani 1 1 d . . . . .
H11 H 0.1925 -0.0602 1.2012 0.041 Uiso 1 1 calc R U . . .
C20 C -0.6457(12) -0.3059(8) 1.1372(8) 0.031(2) Uani 1 1 d . U . . .
H20A H -0.56 -0.3441 1.1716 0.037 Uiso 1 1 calc R U . . .
H20B H -0.6959 -0.2696 1.1923 0.037 Uiso 1 1 calc R U . . .
C7 C -0.0506(13) 0.1043(8) 1.3792(8) 0.035(3) Uani 1 1 d . U . . .
H7A H -0.0904 0.1242 1.4438 0.052 Uiso 1 1 calc R U . . .
H7B H -0.0336 0.0272 1.3742 0.052 Uiso 1 1 calc R U . . .
H7C H -0.1394 0.1079 1.319 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3315(16) 0.0683(9) 1.4529(9) 0.053(3) Uani 1 1 d . U . . .
H6A H 0.4316 0.0505 1.4263 0.08 Uiso 1 1 calc R U . . .
H6B H 0.2283 0.0037 1.4287 0.08 Uiso 1 1 calc R U . . .
H6C H 0.3607 0.0836 1.5295 0.08 Uiso 1 1 calc R U . . .
C18 C -0.7192(14) -0.4447(8) 0.9731(9) 0.040(3) Uani 1 1 d . U . . .
H18A H -0.6352 -0.4879 1.0003 0.048 Uiso 1 1 calc R U . . .
H18B H -0.8173 -0.4982 0.9214 0.048 Uiso 1 1 calc R U . . .
C15 C -0.0889(15) 0.0646(9) 1.1061(8) 0.038(3) Uani 1 1 d . . . . .
H15 H -0.1073 0.1385 1.1052 0.045 Uiso 1 1 calc R U . . .
C19 C -0.7910(14) -0.3936(8) 1.0627(8) 0.038(3) Uani 1 1 d . U . . .
H19A H -0.8858 -0.3583 1.0349 0.045 Uiso 1 1 calc R U . . .
H19B H -0.8416 -0.4541 1.0997 0.045 Uiso 1 1 calc R U . . .
C21 C -0.5484(15) -0.2140(8) 1.0860(8) 0.041(3) Uani 1 1 d . U . . .
H21A H -0.6283 -0.1674 1.0606 0.049 Uiso 1 1 calc R U . . .
H21B H -0.447 -0.1637 1.1378 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6101(13) 0.2922(10) 1.4414(9) 0.051(3) Uani 1 1 d . . . . .
H10A H 0.6687 0.3628 1.4213 0.077 Uiso 1 1 calc R U . . .
H10B H 0.649 0.2288 1.408 0.077 Uiso 1 1 calc R U . . .
H10C H 0.6406 0.2985 1.5175 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4111(14) 0.2715(9) 1.4061(8) 0.040(3) Uani 1 1 d . . . . .
C4 C 0.3207(14) 0.3501(9) 1.3687(8) 0.036(3) Uani 1 1 d . . . . .
C9 C 0.3949(15) 0.4682(8) 1.3550(9) 0.047(3) Uani 1 1 d . . . . .
H9A H 0.4256 0.5187 1.4229 0.071 Uiso 1 1 calc R U . . .
H9B H 0.3074 0.4925 1.3073 0.071 Uiso 1 1 calc R U . . .
H9C H 0.5008 0.4713 1.3259 0.071 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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 2.117(8) . ?
Rh1 C3 2.120(9) . ?
Rh1 C5 2.145(11) . ?
Rh1 C2 2.146(9) . ?
Rh1 C1 2.150(11) . ?
Rh1 C4 2.174(10) . ?
Rh1 Cl1 2.448(3) . ?
Rh1 S1 2.451(3) . ?
P1 F1 1.578(7) . ?
P1 F6 1.579(6) . ?
P1 F4 1.581(7) . ?
P1 F2 1.592(6) . ?
P1 F5 1.601(7) . ?
P1 F3 1.603(7) . ?
S1 C16 1.736(11) 2_557 ?
N2 C16 1.316(13) . ?
N2 C17 1.494(12) . ?
N2 C21 1.496(12) . ?
N1 C11 1.346(12) . ?
N1 C15 1.347(13) . ?
C12 C11 1.380(14) . ?
C12 C13 1.386(14) . ?
C12 H12 0.95 . ?
C14 C13 1.376(14) . ?
C14 C15 1.380(14) . ?
C14 H14 0.95 . ?
C1 C5 1.406(14) . ?
C1 C2 1.419(14) . ?
C1 C6 1.502(14) . ?
C13 C16 1.492(14) . ?
C17 C18 1.503(13) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C3 C4 1.425(14) . ?
C3 C2 1.429(13) . ?
C3 C8 1.514(14) . ?
C16 S1 1.736(11) 2_557 ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C2 C7 1.497(13) . ?
C11 H11 0.95 . ?
C20 C19 1.499(13) . ?
C20 C21 1.522(13) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C18 C19 1.522(13) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C15 H15 0.95 . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C10 C5 1.526(14) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C5 C4 1.413(15) . ?
C4 C9 1.485(14) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?

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 C3 110.5(4) . . ?
N1 Rh1 C5 146.6(4) . . ?
C3 Rh1 C5 64.3(4) . . ?
N1 Rh1 C2 91.1(3) . . ?
C3 Rh1 C2 39.1(4) . . ?
C5 Rh1 C2 63.8(4) . . ?
N1 Rh1 C1 108.5(4) . . ?
C3 Rh1 C1 65.3(4) . . ?
C5 Rh1 C1 38.2(4) . . ?
C2 Rh1 C1 38.6(4) . . ?
N1 Rh1 C4 149.3(4) . . ?
C3 Rh1 C4 38.7(4) . . ?
C5 Rh1 C4 38.2(4) . . ?
C2 Rh1 C4 64.8(4) . . ?
C1 Rh1 C4 64.8(4) . . ?
N1 Rh1 Cl1 88.8(2) . . ?
C3 Rh1 Cl1 158.2(3) . . ?
C5 Rh1 Cl1 94.1(3) . . ?
C2 Rh1 Cl1 135.0(3) . . ?
C1 Rh1 Cl1 99.8(3) . . ?
C4 Rh1 Cl1 121.5(3) . . ?
N1 Rh1 S1 92.1(2) . . ?
C3 Rh1 S1 95.1(3) . . ?
C5 Rh1 S1 120.7(3) . . ?
C2 Rh1 S1 130.9(3) . . ?
C1 Rh1 S1 155.2(3) . . ?
C4 Rh1 S1 90.4(3) . . ?
Cl1 Rh1 S1 94.00(11) . . ?
F1 P1 F6 91.9(4) . . ?
F1 P1 F4 90.8(4) . . ?
F6 P1 F4 91.1(4) . . ?
F1 P1 F2 90.5(4) . . ?
F6 P1 F2 89.1(4) . . ?
F4 P1 F2 178.7(4) . . ?
F1 P1 F5 89.5(4) . . ?
F6 P1 F5 178.5(4) . . ?
F4 P1 F5 89.3(4) . . ?
F2 P1 F5 90.5(3) . . ?
F1 P1 F3 177.2(4) . . ?
F6 P1 F3 90.6(4) . . ?
F4 P1 F3 90.3(4) . . ?
F2 P1 F3 88.5(4) . . ?
F5 P1 F3 87.9(4) . . ?
C16 S1 Rh1 104.9(4) 2_557 . ?
C16 N2 C17 124.0(9) . . ?
C16 N2 C21 122.8(9) . . ?
C17 N2 C21 113.1(8) . . ?
C11 N1 C15 117.6(9) . . ?
C11 N1 Rh1 120.3(8) . . ?
C15 N1 Rh1 121.8(7) . . ?
C11 C12 C13 117.9(10) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C13 C14 C15 119.2(11) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C5 C1 C2 106.8(9) . . ?
C5 C1 C6 127.9(11) . . ?
C2 C1 C6 125.3(10) . . ?
C5 C1 Rh1 70.7(6) . . ?
C2 C1 Rh1 70.6(6) . . ?
C6 C1 Rh1 125.8(7) . . ?
C14 C13 C12 119.5(10) . . ?
C14 C13 C16 121.4(11) . . ?
C12 C13 C16 118.8(10) . . ?
N2 C17 C18 111.3(9) . . ?
N2 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N2 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108 . . ?
C4 C3 C2 108.4(10) . . ?
C4 C3 C8 124.0(9) . . ?
C2 C3 C8 127.1(10) . . ?
C4 C3 Rh1 72.7(6) . . ?
C2 C3 Rh1 71.4(5) . . ?
C8 C3 Rh1 127.8(7) . . ?
N2 C16 C13 120.5(9) . . ?
N2 C16 S1 123.5(8) . 2_557 ?
C13 C16 S1 115.9(8) . 2_557 ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C2 C3 108.0(9) . . ?
C1 C2 C7 126.3(9) . . ?
C3 C2 C7 125.6(10) . . ?
C1 C2 Rh1 70.9(6) . . ?
C3 C2 Rh1 69.4(5) . . ?
C7 C2 Rh1 126.3(7) . . ?
N1 C11 C12 123.5(11) . . ?
N1 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C19 C20 C21 113.9(9) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C17 C18 C19 111.5(9) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108 . . ?
N1 C15 C14 122.3(10) . . ?
N1 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C20 C19 C18 109.7(8) . . ?
C20 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N2 C21 C20 109.6(8) . . ?
N2 C21 H21A 109.8 . . ?
C20 C21 H21A 109.8 . . ?
N2 C21 H21B 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C5 C4 110.6(10) . . ?
C1 C5 C10 123.2(11) . . ?
C4 C5 C10 126.0(10) . . ?
C1 C5 Rh1 71.1(6) . . ?
C4 C5 Rh1 72.0(6) . . ?
C10 C5 Rh1 126.8(7) . . ?
C5 C4 C3 106.1(10) . . ?
C5 C4 C9 128.6(10) . . ?
C3 C4 C9 125.3(10) . . ?
C5 C4 Rh1 69.8(6) . . ?
C3 C4 Rh1 68.6(5) . . ?
C9 C4 Rh1 127.9(7) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?


#----------------------------------------------------------------------------#
#                   SQUEEZE DETAILS                                          #
#----------------------------------------------------------------------------#

####################################################################### 
# 
# 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_shelx_CCDC14
_database_code_depnum_ccdc_archive 'CCDC 2154941'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;university of Washington
United States of America
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;

_audit_creation_date             2021-03-02T13:18:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H27 N8 O Rh S, C H2 Cl2'
_chemical_formula_sum            'C21 H29 Cl2 N8 O Rh S'
_chemical_formula_weight         615.39

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1527(8)
_cell_length_b                   26.4244(17)
_cell_length_c                   8.7878(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.855(3)
_cell_angle_gamma                90
_cell_volume                     2588.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.31
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.953

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.005509
_diffrn_orient_matrix_ub_12      -0.000635
_diffrn_orient_matrix_ub_13      -0.089407
_diffrn_orient_matrix_ub_21      0.083172
_diffrn_orient_matrix_ub_22      0.025827
_diffrn_orient_matrix_ub_23      0.004267
_diffrn_orient_matrix_ub_31      0.077554
_diffrn_orient_matrix_ub_32      -0.027653
_diffrn_orient_matrix_ub_33      0.006037
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_number            83778
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.541
_diffrn_reflns_theta_max         28.536
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             6540
_reflns_number_gt                4932
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6540
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.104

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.2885(2) 0.20382(9) 0.6097(3) 0.0145(6) Uani 1 1 d . . . . .
C2 C 0.3603(2) 0.17369(10) 0.7158(3) 0.0151(6) Uani 1 1 d . . . . .
C3 C 0.2811(2) 0.14537(10) 0.8060(3) 0.0142(6) Uani 1 1 d . . . . .
C4 C 0.1592(2) 0.15708(10) 0.7554(3) 0.0136(6) Uani 1 1 d . . . . .
C5 C 0.1659(2) 0.19393(9) 0.6372(3) 0.0134(5) Uani 1 1 d . . . . .
C6 C 0.3362(3) 0.24185(10) 0.5011(3) 0.0231(7) Uani 1 1 d . . . . .
H6A H 0.2784 0.2466 0.416 0.035 Uiso 1 1 calc R U . . .
H6B H 0.4125 0.2297 0.4623 0.035 Uiso 1 1 calc R U . . .
H6C H 0.3492 0.2741 0.5539 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4940(2) 0.17416(12) 0.7282(4) 0.0239(7) Uani 1 1 d . . . . .
H7A H 0.5206 0.2013 0.7973 0.036 Uiso 1 1 calc R U . . .
H7B H 0.5265 0.1799 0.6274 0.036 Uiso 1 1 calc R U . . .
H7C H 0.5228 0.1416 0.7681 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3170(3) 0.10925(11) 0.9305(3) 0.0220(6) Uani 1 1 d . . . . .
H8A H 0.392 0.0924 0.9052 0.033 Uiso 1 1 calc R U . . .
H8B H 0.2538 0.0838 0.9416 0.033 Uiso 1 1 calc R U . . .
H8C H 0.3286 0.1279 1.0264 0.033 Uiso 1 1 calc R U . . .
C9 C 0.0464(2) 0.13754(11) 0.8220(3) 0.0209(6) Uani 1 1 d . . . . .
H9A H 0.0148 0.1628 0.8917 0.031 Uiso 1 1 calc R U . . .
H9B H 0.0637 0.1062 0.8779 0.031 Uiso 1 1 calc R U . . .
H9C H -0.0132 0.1308 0.7401 0.031 Uiso 1 1 calc R U . . .
C10 C 0.0611(3) 0.21773(11) 0.5535(3) 0.0222(6) Uani 1 1 d . . . . .
H10A H 0.0427 0.2503 0.6005 0.033 Uiso 1 1 calc R U . . .
H10B H -0.0087 0.1954 0.5584 0.033 Uiso 1 1 calc R U . . .
H10C H 0.081 0.2231 0.4469 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3468(2) 0.01806(10) 0.6196(3) 0.0135(5) Uani 1 1 d . . . . .
H11 H 0.4223 0.0347 0.6184 0.016 Uiso 1 1 calc R U . . .
C12 C 0.3445(2) -0.03402(10) 0.6296(3) 0.0148(6) Uani 1 1 d . . . . .
H12 H 0.417 -0.0529 0.6347 0.018 Uiso 1 1 calc R U . . .
C13 C 0.2334(2) -0.05839(9) 0.6321(3) 0.0119(5) Uani 1 1 d . . . . .
C14 C 0.1306(2) -0.02925(10) 0.6321(3) 0.0140(6) Uani 1 1 d . . . . .
H14 H 0.0541 -0.0447 0.6393 0.017 Uiso 1 1 calc R U . . .
C15 C 0.1405(2) 0.02254(10) 0.6214(3) 0.0137(6) Uani 1 1 d . . . . .
H15 H 0.0694 0.0424 0.6209 0.016 Uiso 1 1 calc R U . . .
C16 C 0.2248(2) -0.11438(9) 0.6177(3) 0.0117(5) Uani 1 1 d . . . . .
C17 C 0.1851(3) -0.11858(10) 0.8924(3) 0.0171(6) Uani 1 1 d . . . . .
H17A H 0.0994 -0.1207 0.9179 0.021 Uiso 1 1 calc R U . . .
H17B H 0.2085 -0.0824 0.8913 0.021 Uiso 1 1 calc R U . . .
C18 C 0.2609(3) -0.14671(11) 1.0103(3) 0.0225(6) Uani 1 1 d . . . . .
H18A H 0.3468 -0.142 0.9889 0.027 Uiso 1 1 calc R U . . .
H18B H 0.2466 -0.1325 1.1123 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2604(3) -0.22061(11) 0.8661(3) 0.0228(6) Uani 1 1 d . . . . .
H19A H 0.244 -0.2574 0.8675 0.027 Uiso 1 1 calc R U . . .
H19B H 0.3467 -0.2158 0.8471 0.027 Uiso 1 1 calc R U . . .
C20 C 0.1862(3) -0.19613(10) 0.7390(3) 0.0189(6) Uani 1 1 d . . . . .
H20A H 0.2105 -0.2098 0.6398 0.023 Uiso 1 1 calc R U . . .
H20B H 0.1003 -0.2042 0.7514 0.023 Uiso 1 1 calc R U . . .
C21 C 0.2560(3) -0.00257(11) 0.2348(3) 0.0229(7) Uani 1 1 d . . . . .
H21A H 0.2675 0.0307 0.2851 0.028 Uiso 1 1 calc R U . . .
H21B H 0.249 -0.0286 0.315 0.028 Uiso 1 1 calc R U . . .
N1 N 0.24680(19) 0.04618(8) 0.6116(2) 0.0124(5) Uani 1 1 d . . . . .
N2 N 0.20280(19) -0.14122(8) 0.7412(2) 0.0135(5) Uani 1 1 d . . . . .
N3 N 0.3849(2) 0.10429(9) 0.4124(3) 0.0182(5) Uani 1 1 d . . . . .
N4 N 0.4307(2) 0.13578(9) 0.3354(3) 0.0180(5) Uani 1 1 d . . . . .
N5 N 0.4800(2) 0.16415(10) 0.2586(3) 0.0321(7) Uani 1 1 d . . . . .
N6 N 0.1239(2) 0.10767(8) 0.3949(3) 0.0176(5) Uani 1 1 d . . . . .
N7 N 0.1238(2) 0.13619(9) 0.2894(3) 0.0172(5) Uani 1 1 d . . . . .
N8 N 0.1200(2) 0.16274(10) 0.1845(3) 0.0298(6) Uani 1 1 d . . . . .
O1 O 0.23364(19) -0.19935(7) 1.0101(2) 0.0249(5) Uani 1 1 d . . . . .
S1 S 0.23993(7) -0.13666(3) 0.44222(8) 0.01730(16) Uani 1 1 d . . . . .
Cl1 Cl 0.12233(7) -0.00144(3) 0.11967(9) 0.03218(19) Uani 1 1 d . . . . .
Cl2 Cl 0.38144(7) -0.01618(3) 0.12404(9) 0.03191(19) Uani 1 1 d . . . . .
Rh1 Rh 0.25344(2) 0.12502(2) 0.57038(2) 0.00962(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C5 1.420(4) . ?
C1 C2 1.448(4) . ?
C1 C6 1.495(4) . ?
C1 Rh1 2.144(2) . ?
C2 C3 1.420(4) . ?
C2 C7 1.492(4) . ?
C2 Rh1 2.147(2) . ?
C3 C4 1.450(4) . ?
C3 C8 1.497(4) . ?
C3 Rh1 2.151(3) . ?
C4 C5 1.428(4) . ?
C4 C9 1.496(4) . ?
C4 Rh1 2.140(2) . ?
C5 C10 1.499(4) . ?
C5 Rh1 2.157(2) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N1 1.340(3) . ?
C11 C12 1.379(4) . ?
C11 H11 0.95 . ?
C12 C13 1.398(4) . ?
C12 H12 0.95 . ?
C13 C14 1.381(4) . ?
C13 C16 1.488(3) . ?
C14 C15 1.376(4) . ?
C14 H14 0.95 . ?
C15 N1 1.345(3) . ?
C15 H15 0.95 . ?
C16 N2 1.326(3) . ?
C16 S1 1.664(3) . ?
C17 N2 1.476(3) . ?
C17 C18 1.511(4) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 O1 1.424(3) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 O1 1.425(4) . ?
C19 C20 1.514(4) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 N2 1.463(3) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 Cl2 1.767(3) . ?
C21 Cl1 1.774(3) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
N1 Rh1 2.116(2) . ?
N3 N4 1.197(3) . ?
N3 Rh1 2.123(2) . ?
N4 N5 1.159(3) . ?
N6 N7 1.194(3) . ?
N6 Rh1 2.129(2) . ?
N7 N8 1.158(3) . ?

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
C5 C1 C2 107.7(2) . . ?
C5 C1 C6 126.7(2) . . ?
C2 C1 C6 125.4(2) . . ?
C5 C1 Rh1 71.19(14) . . ?
C2 C1 Rh1 70.36(14) . . ?
C6 C1 Rh1 128.07(18) . . ?
C3 C2 C1 107.9(2) . . ?
C3 C2 C7 127.0(3) . . ?
C1 C2 C7 125.0(3) . . ?
C3 C2 Rh1 70.89(14) . . ?
C1 C2 Rh1 70.19(14) . . ?
C7 C2 Rh1 125.66(18) . . ?
C2 C3 C4 108.1(2) . . ?
C2 C3 C8 126.0(2) . . ?
C4 C3 C8 125.9(2) . . ?
C2 C3 Rh1 70.54(14) . . ?
C4 C3 Rh1 69.82(14) . . ?
C8 C3 Rh1 124.82(18) . . ?
C5 C4 C3 107.3(2) . . ?
C5 C4 C9 125.8(2) . . ?
C3 C4 C9 126.8(2) . . ?
C5 C4 Rh1 71.23(14) . . ?
C3 C4 Rh1 70.68(14) . . ?
C9 C4 Rh1 126.92(18) . . ?
C1 C5 C4 108.9(2) . . ?
C1 C5 C10 125.3(2) . . ?
C4 C5 C10 125.8(2) . . ?
C1 C5 Rh1 70.25(14) . . ?
C4 C5 Rh1 69.95(14) . . ?
C10 C5 Rh1 124.97(18) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 122.7(2) . . ?
N1 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C13 118.6(2) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 118.7(2) . . ?
C14 C13 C16 120.2(2) . . ?
C12 C13 C16 120.7(2) . . ?
C15 C14 C13 119.1(2) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N1 C15 C14 122.6(2) . . ?
N1 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
N2 C16 C13 118.4(2) . . ?
N2 C16 S1 126.6(2) . . ?
C13 C16 S1 114.98(19) . . ?
N2 C17 C18 109.2(2) . . ?
N2 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N2 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
O1 C18 C17 111.4(2) . . ?
O1 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
O1 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108 . . ?
O1 C19 C20 111.2(2) . . ?
O1 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
O1 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108 . . ?
N2 C20 C19 110.4(2) . . ?
N2 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
N2 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
Cl2 C21 Cl1 110.80(15) . . ?
Cl2 C21 H21A 109.5 . . ?
Cl1 C21 H21A 109.5 . . ?
Cl2 C21 H21B 109.5 . . ?
Cl1 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C11 N1 C15 118.2(2) . . ?
C11 N1 Rh1 121.42(17) . . ?
C15 N1 Rh1 120.25(17) . . ?
C16 N2 C20 123.1(2) . . ?
C16 N2 C17 123.6(2) . . ?
C20 N2 C17 113.2(2) . . ?
N4 N3 Rh1 120.42(19) . . ?
N5 N4 N3 176.0(3) . . ?
N7 N6 Rh1 114.18(18) . . ?
N8 N7 N6 177.3(3) . . ?
C18 O1 C19 109.6(2) . . ?
N1 Rh1 N3 83.49(8) . . ?
N1 Rh1 N6 83.41(8) . . ?
N3 Rh1 N6 86.44(9) . . ?
N1 Rh1 C4 103.82(9) . . ?
N3 Rh1 C4 164.95(10) . . ?
N6 Rh1 C4 107.28(10) . . ?
N1 Rh1 C1 159.31(9) . . ?
N3 Rh1 C1 103.28(10) . . ?
N6 Rh1 C1 116.20(9) . . ?
C4 Rh1 C1 65.46(10) . . ?
N1 Rh1 C2 120.65(9) . . ?
N3 Rh1 C2 99.30(10) . . ?
N6 Rh1 C2 155.63(9) . . ?
C4 Rh1 C2 65.65(10) . . ?
C1 Rh1 C2 39.44(10) . . ?
N1 Rh1 C3 94.94(9) . . ?
N3 Rh1 C3 127.81(10) . . ?
N6 Rh1 C3 145.45(10) . . ?
C4 Rh1 C3 39.50(10) . . ?
C1 Rh1 C3 65.34(10) . . ?
C2 Rh1 C3 38.57(10) . . ?
N1 Rh1 C5 139.99(9) . . ?
N3 Rh1 C5 136.40(10) . . ?
N6 Rh1 C5 94.39(9) . . ?
C4 Rh1 C5 38.81(10) . . ?
C1 Rh1 C5 38.56(10) . . ?
C2 Rh1 C5 65.14(10) . . ?
C3 Rh1 C5 65.10(10) . . ?

