# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_ad3_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2093179'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2023-06-01
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H25 Ir N2 O2'
_chemical_formula_sum            'C32 H25 Ir N2 O2'
_chemical_formula_weight         661.74
_chemical_melting_point          ?
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'
Ir Ir -1.4442 7.9887 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   10.1004(5)
_cell_length_b                   23.8644(13)
_cell_length_c                   12.1714(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.722(2)
_cell_angle_gamma                90
_cell_volume                     2882.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.679
_shelx_estimated_absorpt_T_min   0.523
_exptl_absorpt_coefficient_mu    4.661
_exptl_absorpt_correction_T_max  0.4920
_exptl_absorpt_correction_T_min  0.4077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1133 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8287.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41193
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.905
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3992
_reflns_number_total             5104
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.133
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+12.3269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0875
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C20(H20), C10(H10), C22(H22), C3(H3), C13(H13), C8(H8),
 C14(H14), C5(H5), C11(H11), C21(H21), C19(H19), C9(H9), C16(H16), C25(H25),
 C28(H28), C15(H15), C29(H29), C31(H31), C32(H32), C30(H30)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ir1 Ir 0.68342(2) 0.76219(2) 0.86185(2) 0.02056(9) Uani 1 1 d . . . . .
O2 O 0.5469(5) 0.6933(2) 0.8318(3) 0.0293(11) Uani 1 1 d . . . . .
O1 O 0.8450(4) 0.7028(2) 0.9037(3) 0.0285(11) Uani 1 1 d . . . . .
N1 N 0.6377(5) 0.7658(2) 1.0170(4) 0.0238(11) Uani 1 1 d . . . . .
N2 N 0.7224(5) 0.7667(2) 0.7037(4) 0.0224(11) Uani 1 1 d . . . . .
C6 C 0.4799(6) 0.8320(3) 0.9281(5) 0.0219(14) Uani 1 1 d . . . . .
C4 C 0.3259(6) 0.8972(3) 0.8205(6) 0.0294(16) Uani 1 1 d . . . . .
H4 H 0.256204 0.924300 0.815848 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8078(6) 0.8089(3) 0.6857(5) 0.0230(14) Uani 1 1 d . . . . .
C2 C 0.4790(6) 0.8446(3) 0.7324(5) 0.0244(14) Uani 1 1 d . . . . .
H2 H 0.511781 0.835273 0.666478 0.029 Uiso 1 1 calc R U . . .
C17 C 0.8626(6) 0.8411(3) 0.7862(5) 0.0256(14) Uani 1 1 d . . . . .
C1 C 0.5351(6) 0.8182(3) 0.8324(5) 0.0242(14) Uani 1 1 d . . . . .
C20 C 0.7754(6) 0.7827(3) 0.4919(5) 0.0268(15) Uani 1 1 d . . . . .
H20 H 0.794139 0.787732 0.418870 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6612(6) 0.7375(3) 1.2087(5) 0.0271(14) Uani 1 1 d . . . . .
H10 H 0.703474 0.714199 1.268249 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6645(6) 0.7342(3) 0.6185(5) 0.0223(13) Uani 1 1 d . . . . .
H22 H 0.604774 0.705473 0.632716 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3779(6) 0.8837(3) 0.7257(5) 0.0265(15) Uani 1 1 d . . . . .
H3 H 0.343587 0.901449 0.656413 0.032 Uiso 1 1 calc R U . . .
C23 C 0.9634(7) 0.6161(3) 0.9258(6) 0.0348(17) Uani 1 1 d . . . . .
H23A H 0.993197 0.607225 0.855635 0.052 Uiso 1 1 calc R U . . .
H23B H 0.948987 0.581210 0.964510 0.052 Uiso 1 1 calc R U . . .
H23C H 1.032512 0.638538 0.973467 0.052 Uiso 1 1 calc R U . . .
C7 C 0.5389(6) 0.8027(3) 1.0309(5) 0.0233(14) Uani 1 1 d . . . . .
C13 C 0.8667(6) 0.8539(3) 0.9821(5) 0.0310(16) Uani 1 1 d . . . . .
H13 H 0.837613 0.843545 1.049185 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5015(6) 0.8077(3) 1.1350(5) 0.0253(15) Uani 1 1 d . . . . .
H8 H 0.433740 0.833805 1.144963 0.030 Uiso 1 1 calc R U . . .
C14 C 0.9571(7) 0.8971(3) 0.9849(6) 0.0362(18) Uani 1 1 d . . . . .
H14 H 0.989725 0.916167 1.053098 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8307(7) 0.6494(3) 0.9005(5) 0.0286(16) Uani 1 1 d . . . . .
C12 C 0.8157(6) 0.8245(3) 0.8830(5) 0.0268(15) Uani 1 1 d . . . . .
C5 C 0.3753(6) 0.8714(3) 0.9209(5) 0.0254(15) Uani 1 1 d . . . . .
H5 H 0.338693 0.880259 0.985245 0.030 Uiso 1 1 calc R U . . .
C11 C 0.6977(6) 0.7349(3) 1.1047(5) 0.0255(14) Uani 1 1 d . . . . .
H11 H 0.768230 0.710202 1.094802 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6872(6) 0.7403(3) 0.5136(5) 0.0271(14) Uani 1 1 d . . . . .
H21 H 0.644346 0.716362 0.455350 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8337(6) 0.8167(3) 0.5783(5) 0.0259(15) Uani 1 1 d . . . . .
H19 H 0.892504 0.845928 0.564700 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5617(6) 0.7750(3) 1.2236(5) 0.0280(16) Uani 1 1 d . . . . .
H9 H 0.535168 0.778221 1.294266 0.034 Uiso 1 1 calc R U . . .
C16 C 0.9558(6) 0.8848(3) 0.7880(5) 0.0309(16) Uani 1 1 d . . . . .
H16 H 0.987393 0.894903 0.721912 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7115(7) 0.6205(3) 0.8772(6) 0.0382(18) Uani 1 1 d . . . . .
H25 H 0.719588 0.580852 0.880703 0.046 Uiso 1 1 calc R U . . .
C26 C 0.5789(7) 0.6410(3) 0.8487(5) 0.0307(16) Uani 1 1 d . . . . .
C28 C 0.3401(7) 0.6200(3) 0.7758(5) 0.0309(16) Uani 1 1 d . . . . .
H28 H 0.331403 0.657133 0.747374 0.037 Uiso 1 1 calc R U . . .
C27 C 0.4631(7) 0.6021(3) 0.8318(6) 0.0335(17) Uani 1 1 d . . . . .
C15 C 1.0012(7) 0.9130(3) 0.8870(6) 0.0394(19) Uani 1 1 d . . . . .
H15 H 1.062575 0.943228 0.888687 0.047 Uiso 1 1 calc R U . . .
C29 C 0.2263(7) 0.5848(3) 0.7593(7) 0.0427(19) Uani 1 1 d . . . . .
H29 H 0.142387 0.598261 0.719586 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3599(8) 0.5122(4) 0.8555(9) 0.068(3) Uani 1 1 d . . . . .
H31 H 0.367803 0.475044 0.883889 0.082 Uiso 1 1 calc R U . . .
C32 C 0.4728(9) 0.5461(4) 0.8707(8) 0.059(3) Uani 1 1 d . . . . .
H32 H 0.557189 0.531777 0.907417 0.071 Uiso 1 1 calc R U . . .
C30 C 0.2360(9) 0.5309(4) 0.8004(9) 0.062(3) Uani 1 1 d . . . . .
H30 H 0.159178 0.507196 0.790962 0.074 Uiso 1 1 calc R U . . .


_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
Ir1 O2 2.134(5) . ?
Ir1 O1 2.150(4) . ?
Ir1 N1 2.027(5) . ?
Ir1 N2 2.038(5) . ?
Ir1 C1 1.990(7) . ?
Ir1 C12 1.985(7) . ?
O2 C26 1.295(8) . ?
O1 C24 1.282(8) . ?
N1 C7 1.364(8) . ?
N1 C11 1.346(8) . ?
N2 C18 1.371(8) . ?
N2 C22 1.339(8) . ?
C6 C1 1.421(9) . ?
C6 C7 1.460(8) . ?
C6 C5 1.406(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.391(9) . ?
C4 C5 1.376(9) . ?
C18 C17 1.464(9) . ?
C18 C19 1.393(8) . ?
C2 H2 0.9500 . ?
C2 C1 1.394(9) . ?
C2 C3 1.373(9) . ?
C17 C12 1.405(9) . ?
C17 C16 1.402(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.406(10) . ?
C20 C19 1.371(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(8) . ?
C10 C9 1.383(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.346(8) . ?
C3 H3 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.540(9) . ?
C7 C8 1.393(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(10) . ?
C13 C12 1.408(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(10) . ?
C24 C25 1.371(10) . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C21 H21 0.9500 . ?
C19 H19 0.9500 . ?
C9 H9 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.382(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.408(9) . ?
C26 C27 1.478(10) . ?
C28 H28 0.9500 . ?
C28 C27 1.370(10) . ?
C28 C29 1.408(10) . ?
C27 C32 1.413(11) . ?
C15 H15 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.376(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(12) . ?
C31 C30 1.380(11) . ?
C32 H32 0.9500 . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ir1 O1 88.31(18) . . ?
N1 Ir1 O2 86.60(19) . . ?
N1 Ir1 O1 95.85(18) . . ?
N1 Ir1 N2 174.2(2) . . ?
N2 Ir1 O2 96.37(19) . . ?
N2 Ir1 O1 89.26(18) . . ?
C1 Ir1 O2 92.6(2) . . ?
C1 Ir1 O1 176.7(2) . . ?
C1 Ir1 N1 81.1(2) . . ?
C1 Ir1 N2 93.8(2) . . ?
C12 Ir1 O2 176.7(2) . . ?
C12 Ir1 O1 90.0(2) . . ?
C12 Ir1 N1 96.4(2) . . ?
C12 Ir1 N2 80.7(2) . . ?
C12 Ir1 C1 89.2(3) . . ?
C26 O2 Ir1 125.5(4) . . ?
C24 O1 Ir1 124.9(4) . . ?
C7 N1 Ir1 116.2(4) . . ?
C11 N1 Ir1 124.7(4) . . ?
C11 N1 C7 119.1(5) . . ?
C18 N2 Ir1 115.3(4) . . ?
C22 N2 Ir1 124.6(4) . . ?
C22 N2 C18 119.9(5) . . ?
C1 C6 C7 115.6(6) . . ?
C5 C6 C1 120.6(6) . . ?
C5 C6 C7 123.8(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.1(6) . . ?
N2 C18 C17 113.8(5) . . ?
N2 C18 C19 118.8(6) . . ?
C19 C18 C17 127.4(6) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C3 C2 C1 122.4(6) . . ?
C12 C17 C18 114.7(6) . . ?
C16 C17 C18 123.5(6) . . ?
C16 C17 C12 121.8(6) . . ?
C6 C1 Ir1 113.9(5) . . ?
C2 C1 Ir1 129.2(5) . . ?
C2 C1 C6 116.9(6) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(6) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.2(6) . . ?
N2 C22 H22 118.5 . . ?
N2 C22 C21 123.0(6) . . ?
C21 C22 H22 118.5 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 H3 120.0 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
N1 C7 C6 113.2(5) . . ?
N1 C7 C8 119.8(6) . . ?
C8 C7 C6 127.0(6) . . ?
C14 C13 H13 119.0 . . ?
C14 C13 C12 122.0(6) . . ?
C12 C13 H13 119.0 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(6) . . ?
C9 C8 H8 119.7 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
O1 C24 C23 114.7(6) . . ?
O1 C24 C25 126.6(6) . . ?
C25 C24 C23 118.7(7) . . ?
C17 C12 Ir1 115.2(5) . . ?
C17 C12 C13 116.9(6) . . ?
C13 C12 Ir1 127.9(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 H5 120.0 . . ?
N1 C11 C10 123.0(6) . . ?
N1 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(6) . . ?
C22 C21 H21 120.6 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.3(6) . . ?
C8 C9 H9 120.4 . . ?
C17 C16 H16 120.4 . . ?
C15 C16 C17 119.2(6) . . ?
C15 C16 H16 120.4 . . ?
C24 C25 H25 115.3 . . ?
C24 C25 C26 129.4(7) . . ?
C26 C25 H25 115.3 . . ?
O2 C26 C25 124.9(6) . . ?
O2 C26 C27 114.6(6) . . ?
C25 C26 C27 120.5(7) . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.7(7) . . ?
C29 C28 H28 119.1 . . ?
C28 C27 C26 119.6(7) . . ?
C28 C27 C32 117.4(7) . . ?
C32 C27 C26 123.0(7) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(7) . . ?
C16 C15 H15 119.8 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(7) . . ?
C30 C29 H29 119.9 . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.8(8) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.3(8) . . ?
C31 C32 H32 119.9 . . ?
C29 C30 C31 118.4(8) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?

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
Ir1 O2 C26 C25 -8.0(9) . . . . ?
Ir1 O2 C26 C27 174.2(4) . . . . ?
Ir1 O1 C24 C23 175.6(4) . . . . ?
Ir1 O1 C24 C25 -4.4(9) . . . . ?
Ir1 N1 C7 C6 2.0(7) . . . . ?
Ir1 N1 C7 C8 179.9(5) . . . . ?
Ir1 N1 C11 C10 -178.3(5) . . . . ?
Ir1 N2 C18 C17 3.7(7) . . . . ?
Ir1 N2 C18 C19 -176.5(5) . . . . ?
Ir1 N2 C22 C21 176.3(5) . . . . ?
O2 C26 C27 C28 15.6(9) . . . . ?
O2 C26 C27 C32 -164.6(7) . . . . ?
O1 C24 C25 C26 1.9(12) . . . . ?
N1 C7 C8 C9 -1.1(10) . . . . ?
N2 C18 C17 C12 -1.8(8) . . . . ?
N2 C18 C17 C16 177.5(6) . . . . ?
N2 C18 C19 C20 -0.2(9) . . . . ?
N2 C22 C21 C20 -0.1(10) . . . . ?
C6 C7 C8 C9 176.6(6) . . . . ?
C18 N2 C22 C21 0.8(9) . . . . ?
C18 C17 C12 Ir1 -1.1(7) . . . . ?
C18 C17 C12 C13 179.3(6) . . . . ?
C18 C17 C16 C15 179.7(6) . . . . ?
C17 C18 C19 C20 179.5(6) . . . . ?
C17 C16 C15 C14 1.6(11) . . . . ?
C1 C6 C7 N1 -0.8(8) . . . . ?
C1 C6 C7 C8 -178.6(6) . . . . ?
C1 C6 C5 C4 -0.3(9) . . . . ?
C1 C2 C3 C4 -1.5(10) . . . . ?
C22 N2 C18 C17 179.6(5) . . . . ?
C22 N2 C18 C19 -0.6(9) . . . . ?
C3 C4 C5 C6 1.0(10) . . . . ?
C3 C2 C1 Ir1 -178.5(5) . . . . ?
C3 C2 C1 C6 2.1(9) . . . . ?
C23 C24 C25 C26 -178.1(7) . . . . ?
C7 N1 C11 C10 1.9(10) . . . . ?
C7 C6 C1 Ir1 -0.8(7) . . . . ?
C7 C6 C1 C2 178.7(6) . . . . ?
C7 C6 C5 C4 179.8(6) . . . . ?
C7 C8 C9 C10 0.7(10) . . . . ?
C13 C14 C15 C16 -1.0(11) . . . . ?
C14 C13 C12 Ir1 -179.0(5) . . . . ?
C14 C13 C12 C17 0.5(10) . . . . ?
C24 C25 C26 O2 5.1(12) . . . . ?
C24 C25 C26 C27 -177.2(7) . . . . ?
C12 C17 C16 C15 -1.1(10) . . . . ?
C12 C13 C14 C15 0.0(11) . . . . ?
C5 C6 C1 Ir1 179.3(5) . . . . ?
C5 C6 C1 C2 -1.2(9) . . . . ?
C5 C6 C7 N1 179.1(6) . . . . ?
C5 C6 C7 C8 1.3(10) . . . . ?
C5 C4 C3 C2 -0.2(10) . . . . ?
C11 N1 C7 C6 -178.2(5) . . . . ?
C11 N1 C7 C8 -0.2(9) . . . . ?
C11 C10 C9 C8 0.9(10) . . . . ?
C21 C20 C19 C18 0.9(10) . . . . ?
C19 C18 C17 C12 178.5(6) . . . . ?
C19 C18 C17 C16 -2.2(11) . . . . ?
C19 C20 C21 C22 -0.8(9) . . . . ?
C9 C10 C11 N1 -2.2(10) . . . . ?
C16 C17 C12 Ir1 179.7(5) . . . . ?
C16 C17 C12 C13 0.1(10) . . . . ?
C25 C26 C27 C28 -162.3(7) . . . . ?
C25 C26 C27 C32 17.4(11) . . . . ?
C26 C27 C32 C31 177.9(8) . . . . ?
C28 C27 C32 C31 -2.4(13) . . . . ?
C28 C29 C30 C31 -1.4(14) . . . . ?
C27 C28 C29 C30 0.5(12) . . . . ?
C29 C28 C27 C26 -178.9(6) . . . . ?
C29 C28 C27 C32 1.4(11) . . . . ?
C32 C31 C30 C29 0.3(16) . . . . ?
C30 C31 C32 C27 1.6(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.236 298.0 173.8 ?
2 0.000 0.500 0.500 298.0 173.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ad4
_database_code_depnum_ccdc_archive 'CCDC 2093180'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2023-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
# start Validation Reply Form
_vrf_PLAT971_ad4                 
;
PROBLEM: Check Calcd Resid. Dens. 0.97Ang From Ir1 3.02 eA-3
RESPONSE: The crystal was poor, and structure is disordered.
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H22 F3 Ir N2 O2'
_chemical_formula_sum            'C32 H22 F3 Ir N2 O2'
_chemical_formula_weight         715.71
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4446(6)
_cell_length_b                   11.7077(6)
_cell_length_c                   13.0847(7)
_cell_angle_alpha                71.158(2)
_cell_angle_beta                 75.027(2)
_cell_angle_gamma                67.214(2)
_cell_volume                     1511.82(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.616
_shelx_estimated_absorpt_T_min   0.427
_exptl_absorpt_coefficient_mu    4.464
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0961 before and 0.0502 after correction.
The Ratio of minimum to maximum transmission is 0.6704.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.23
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17126
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.949
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5347
_reflns_number_total             5881
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.893
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5881
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.055
_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)+(0.0455P)²+2.0008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Ir1-C18 \\sim Ir1-C12
 with sigma of 0.01
 Ir1-N2 \\sim Ir1-N3
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(C19) = Uanis(C20) = Uanis(C23) = Uanis(C21) = Uanis(C22) =
Uanis(C17) = Uanis(C16) = Uanis(C15) = Uanis(C14) = Uanis(C13) = Uanis(C12)
Uanis(N3) = Uanis(C24) = Uanis(C33) = Uanis(C25) = Uanis(C32) = Uanis(C26) =
Uanis(N2) = Uanis(C28) = Uanis(C27) = Uanis(C31) = Uanis(C30) = Uanis(C29)
4. Others
 Fixed Sof: N3(0.5) C24(0.5) C23(0.5) C18(0.5) C19(0.5) H19(0.5) C20(0.5)
 H20(0.5) C21(0.5) H21(0.5) C22(0.5) H22(0.5) C33(0.5) H33(0.5) C25(0.5)
 H25(0.5) C32(0.5) H32(0.5) C26(0.5) H26(0.5) N2(0.5) C28(0.5) H28(0.5)
 C27(0.5) H27(0.5) C31(0.5) H31(0.5) C30(0.5) H30(0.5) C29(0.5) C17(0.5)
 C12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5)
 H16(0.5)
 Fixed X: N3(0.285709) N2(0.3141)
 Fixed Y: N3(0.234819) N2(0.20825)
 Fixed Z: N3(0.137549) N2(0.13343)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C36(H36), C5(H5), C11(H11), C10(H10), C41(H41), C39(H39), C42(H42),
 C8(H8), C43(H43), C4(H4), C2(H2), C40(H40), C3(H3), C19(H19), C20(H20),
 C21(H21), C22(H22), C33(H33), C25(H25), C32(H32), C26(H26), C28(H28), C27(H27),
  C31(H31), C30(H30), C13(H13), C14(H14), C15(H15), C16(H16)
5.b Fitted hexagon refined as free rotating group:
 C23(C18,C19,C20,C21,C22), C17(C12,C13,C14,C15,C16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ir1 Ir 0.26756(2) 0.12927(2) 0.29587(2) 0.03164(8) Uani 1 1 d D . . . .
O2 O 0.3499(3) 0.2477(3) 0.3317(3) 0.0322(7) Uani 1 1 d . . . . .
O1 O 0.0824(3) 0.2717(3) 0.3267(3) 0.0359(7) Uani 1 1 d . . . . .
F3 F -0.1411(3) 0.4251(3) 0.4318(3) 0.0565(9) Uani 1 1 d . . . . .
N1 N 0.2388(3) 0.0248(4) 0.4525(3) 0.0305(8) Uani 1 1 d . . . . .
F1 F -0.1200(4) 0.4794(4) 0.2613(3) 0.0819(13) Uani 1 1 d . . . . .
F2 F -0.0849(3) 0.5868(3) 0.3477(4) 0.0855(15) Uani 1 1 d . . . . .
C38 C 0.3776(4) 0.4291(4) 0.3488(4) 0.0294(9) Uani 1 1 d . . . . .
C7 C 0.1756(4) -0.0587(4) 0.4688(4) 0.0324(10) Uani 1 1 d . . . . .
C37 C 0.2945(4) 0.3616(4) 0.3397(4) 0.0304(10) Uani 1 1 d . . . . .
C1 C 0.1861(4) 0.0198(5) 0.2720(4) 0.0351(11) Uani 1 1 d . . . . .
N3 N 0.285709 0.234819 0.137549 0.0410(9) Uani 0.5 1 d D . P A 2
C9 C 0.1851(5) -0.1191(5) 0.6606(5) 0.0424(12) Uani 1 1 d . . . . .
H9 H 0.164701 -0.167115 0.732500 0.051 Uiso 1 1 calc R U . . .
C36 C 0.1610(4) 0.4274(5) 0.3432(4) 0.0370(11) Uani 1 1 d . . . . .
H36 H 0.130623 0.512643 0.350641 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0829(4) -0.1428(5) 0.3646(5) 0.0409(12) Uani 1 1 d . . . . .
H5 H 0.057454 -0.198573 0.430054 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2773(4) 0.0336(5) 0.5379(4) 0.0366(11) Uani 1 1 d . . . . .
H11 H 0.321947 0.091534 0.525442 0.044 Uiso 1 1 calc R U . . .
C6 C 0.1460(4) -0.0629(4) 0.3675(4) 0.0345(11) Uani 1 1 d . . . . .
C10 C 0.2543(5) -0.0383(5) 0.6422(4) 0.0428(12) Uani 1 1 d . . . . .
H10 H 0.285209 -0.032713 0.700564 0.051 Uiso 1 1 calc R U . . .
C41 C 0.5401(5) 0.5464(5) 0.3637(4) 0.0414(12) Uani 1 1 d . . . . .
H41 H 0.595749 0.586545 0.368557 0.050 Uiso 1 1 calc R U . . .
C35 C 0.0711(4) 0.3801(4) 0.3371(4) 0.0334(10) Uani 1 1 d . . . . .
C39 C 0.5019(4) 0.3580(5) 0.3688(4) 0.0379(11) Uani 1 1 d . . . . .
H39 H 0.532336 0.268097 0.376926 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4163(5) 0.6187(5) 0.3433(4) 0.0420(12) Uani 1 1 d . . . . .
H42 H 0.386547 0.708659 0.334304 0.050 Uiso 1 1 calc R U . . .
C8 C 0.1460(4) -0.1295(4) 0.5739(4) 0.0386(11) Uani 1 1 d . . . . .
H8 H 0.098816 -0.185046 0.585875 0.046 Uiso 1 1 calc R U . . .
C43 C 0.3364(5) 0.5598(5) 0.3359(4) 0.0387(11) Uani 1 1 d . . . . .
H43 H 0.251544 0.609852 0.321826 0.046 Uiso 1 1 calc R U . . .
C34 C -0.0680(4) 0.4700(5) 0.3440(5) 0.0396(12) Uani 1 1 d . . . . .
C4 C 0.0579(5) -0.1401(5) 0.2666(5) 0.0495(14) Uani 1 1 d . . . . .
H4 H 0.014601 -0.193804 0.264301 0.059 Uiso 1 1 calc R U . . .
C2 C 0.1590(5) 0.0191(5) 0.1730(5) 0.0448(13) Uani 1 1 d . . . . .
H2 H 0.184824 0.073472 0.106654 0.054 Uiso 1 1 calc R U . . .
C40 C 0.5820(5) 0.4164(5) 0.3771(5) 0.0444(13) Uani 1 1 d . . . . .
H40 H 0.666547 0.366418 0.392026 0.053 Uiso 1 1 calc R U . . .
C3 C 0.0955(5) -0.0592(6) 0.1709(5) 0.0510(14) Uani 1 1 d . . . . .
H3 H 0.077547 -0.057615 0.103381 0.061 Uiso 1 1 calc R U . . .
C24 C 0.4351(13) 0.1535(12) 0.0888(12) 0.0410(9) Uani 0.5 1 d . . P A 1
C23 C 0.4919(8) 0.0701(8) 0.1412(12) 0.0429(13) Uani 0.5 1 d G . P A 2
C18 C 0.4430(7) 0.0169(12) 0.2470(12) 0.0429(13) Uani 0.5 1 d DG . P A 2
C19 C 0.5189(9) -0.0963(12) 0.3081(8) 0.0429(13) Uani 0.5 1 d G . P A 2
H19 H 0.485423 -0.132709 0.380461 0.051 Uiso 0.5 1 calc R U P A 2
C20 C 0.6437(7) -0.1563(8) 0.2634(6) 0.0429(13) Uani 0.5 1 d G . P A 2
H20 H 0.695497 -0.233650 0.305128 0.051 Uiso 0.5 1 calc R U P A 2
C21 C 0.6926(5) -0.1031(6) 0.1575(6) 0.0429(13) Uani 0.5 1 d G . P A 2
H21 H 0.777867 -0.144046 0.126942 0.051 Uiso 0.5 1 calc R U P A 2
C22 C 0.6167(8) 0.0101(7) 0.0964(8) 0.0429(13) Uani 0.5 1 d G . P A 2
H22 H 0.650164 0.046500 0.024089 0.051 Uiso 0.5 1 calc R U P A 2
C33 C 0.1953(11) 0.3298(14) 0.0874(12) 0.0410(9) Uani 0.5 1 d . . P A 2
H33 H 0.111671 0.354867 0.127651 0.049 Uiso 0.5 1 calc R U P A 2
C25 C 0.4735(11) 0.2027(11) -0.0198(9) 0.0410(9) Uani 0.5 1 d . . P A 1
H25 H 0.556961 0.162301 -0.054061 0.049 Uiso 0.5 1 calc R U P A 1
C32 C 0.2152(11) 0.3954(12) -0.0210(10) 0.0410(9) Uani 0.5 1 d . . P A 2
H32 H 0.148978 0.467073 -0.053427 0.049 Uiso 0.5 1 calc R U P A 2
C26 C 0.3892(12) 0.3134(13) -0.0812(11) 0.0410(9) Uani 0.5 1 d . . P A 1
H26 H 0.417230 0.348957 -0.155549 0.049 Uiso 0.5 1 calc R U P A 1
N2 N 0.314100 0.208250 0.133430 0.0410(9) Uani 0.5 1 d D . P A 1
C28 C 0.2350(11) 0.3138(15) 0.0763(12) 0.0410(9) Uani 0.5 1 d . . P A 1
H28 H 0.152331 0.352813 0.112601 0.049 Uiso 0.5 1 calc R U P A 1
C27 C 0.2676(12) 0.3687(12) -0.0329(10) 0.0410(9) Uani 0.5 1 d . . P A 1
H27 H 0.208260 0.441442 -0.072450 0.049 Uiso 0.5 1 calc R U P A 1
C31 C 0.3357(12) 0.3523(11) -0.0801(11) 0.0410(9) Uani 0.5 1 d . . P A 2
H31 H 0.352028 0.396200 -0.154415 0.049 Uiso 0.5 1 calc R U P A 2
C30 C 0.4310(12) 0.2498(13) -0.0357(10) 0.0410(9) Uani 0.5 1 d . . P A 2
H30 H 0.512324 0.221074 -0.078405 0.049 Uiso 0.5 1 calc R U P A 2
C29 C 0.4072(13) 0.1865(12) 0.0751(12) 0.0410(9) Uani 0.5 1 d . . P A 2
C17 C 0.5097(9) 0.0401(8) 0.1580(12) 0.0429(13) Uani 0.5 1 d G . P A 1
C12 C 0.4462(7) 0.0045(12) 0.2627(13) 0.0429(13) Uani 0.5 1 d DG . P A 1
C13 C 0.5091(8) -0.1032(12) 0.3377(9) 0.0429(13) Uani 0.5 1 d G . P A 1
H13 H 0.465751 -0.127497 0.409309 0.051 Uiso 0.5 1 calc R U P A 1
C14 C 0.6355(8) -0.1752(9) 0.3078(6) 0.0429(13) Uani 0.5 1 d G . P A 1
H14 H 0.678512 -0.248796 0.359055 0.051 Uiso 0.5 1 calc R U P A 1
C15 C 0.6990(5) -0.1396(6) 0.2030(6) 0.0429(13) Uani 0.5 1 d G . P A 1
H15 H 0.785351 -0.188881 0.182640 0.051 Uiso 0.5 1 calc R U P A 1
C16 C 0.6361(8) -0.0320(7) 0.1281(7) 0.0429(13) Uani 0.5 1 d G . P A 1
H16 H 0.679428 -0.007665 0.056478 0.051 Uiso 0.5 1 calc R U P A 1


_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
Ir1 O2 2.166(3) . ?
Ir1 O1 2.166(3) . ?
Ir1 N1 2.037(4) . ?
Ir1 C1 1.985(4) . ?
Ir1 N3 2.0456(2) . ?
Ir1 C18 2.001(4) . ?
Ir1 N2 2.0454(2) . ?
Ir1 C12 2.035(5) . ?
O2 C37 1.261(5) . ?
O1 C35 1.273(6) . ?
F3 C34 1.323(6) . ?
N1 C7 1.363(6) . ?
N1 C11 1.348(6) . ?
F1 C34 1.320(6) . ?
F2 C34 1.320(6) . ?
C38 C37 1.498(6) . ?
C38 C39 1.386(7) . ?
C38 C43 1.381(7) . ?
C7 C6 1.471(7) . ?
C7 C8 1.390(7) . ?
C37 C36 1.416(6) . ?
C1 C6 1.406(7) . ?
C1 C2 1.410(7) . ?
N3 C33 1.314(15) . ?
N3 C29 1.423(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(7) . ?
C9 C8 1.376(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.373(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(6) . ?
C5 C4 1.372(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.373(7) . ?
C10 H10 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.384(7) . ?
C41 C40 1.372(7) . ?
C35 C34 1.529(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(7) . ?
C8 H8 0.9500 . ?
C43 H43 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.385(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(7) . ?
C40 H40 0.9500 . ?
C3 H3 0.9500 . ?
C24 C25 1.375(17) . ?
C24 N2 1.344(14) . ?
C24 C17 1.434(15) . ?
C23 C18 1.3900 . ?
C23 C22 1.3900 . ?
C23 C29 1.481(15) . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.385(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.420(17) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(15) . ?
N2 C28 1.338(16) . ?
C28 H28 0.9500 . ?
C28 C27 1.383(19) . ?
C27 H27 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.353(18) . ?
C30 H30 0.9500 . ?
C30 C29 1.408(19) . ?
C17 C12 1.3900 . ?
C17 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ir1 O2 86.94(12) . . ?
N1 Ir1 O2 96.20(13) . . ?
N1 Ir1 O1 89.17(14) . . ?
N1 Ir1 N3 176.52(10) . . ?
N1 Ir1 N2 171.31(10) . . ?
C1 Ir1 O2 176.55(16) . . ?
C1 Ir1 O1 91.32(16) . . ?
C1 Ir1 N1 80.80(18) . . ?
C1 Ir1 N3 96.56(15) . . ?
C1 Ir1 C18 91.7(4) . . ?
C1 Ir1 N2 95.09(15) . . ?
C1 Ir1 C12 91.7(4) . . ?
N3 Ir1 O2 86.38(9) . . ?
N3 Ir1 O1 88.63(9) . . ?
C18 Ir1 O2 90.4(4) . . ?
C18 Ir1 O1 171.5(5) . . ?
C18 Ir1 N1 99.1(5) . . ?
C18 Ir1 N3 83.2(5) . . ?
N2 Ir1 O2 88.12(9) . . ?
N2 Ir1 O1 98.62(9) . . ?
C12 Ir1 O2 90.2(4) . . ?
C12 Ir1 O1 176.4(4) . . ?
C12 Ir1 N1 93.2(5) . . ?
C12 Ir1 N2 79.2(4) . . ?
C37 O2 Ir1 127.0(3) . . ?
C35 O1 Ir1 122.3(3) . . ?
C7 N1 Ir1 115.8(3) . . ?
C11 N1 Ir1 124.7(3) . . ?
C11 N1 C7 119.6(4) . . ?
C39 C38 C37 118.7(4) . . ?
C43 C38 C37 122.8(4) . . ?
C43 C38 C39 118.5(4) . . ?
N1 C7 C6 113.4(4) . . ?
N1 C7 C8 119.8(4) . . ?
C8 C7 C6 126.8(4) . . ?
O2 C37 C38 116.6(4) . . ?
O2 C37 C36 124.8(4) . . ?
C36 C37 C38 118.6(4) . . ?
C6 C1 Ir1 114.8(4) . . ?
C6 C1 C2 116.8(4) . . ?
C2 C1 Ir1 128.3(4) . . ?
C33 N3 Ir1 127.2(5) . . ?
C33 N3 C29 118.7(8) . . ?
C29 N3 Ir1 113.6(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(5) . . ?
C37 C36 H36 116.8 . . ?
C35 C36 C37 126.4(4) . . ?
C35 C36 H36 116.8 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(5) . . ?
N1 C11 H11 118.8 . . ?
N1 C11 C10 122.3(5) . . ?
C10 C11 H11 118.8 . . ?
C1 C6 C7 115.0(4) . . ?
C5 C6 C7 123.3(5) . . ?
C5 C6 C1 121.7(5) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(5) . . ?
C11 C10 H10 120.7 . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(5) . . ?
O1 C35 C36 131.1(4) . . ?
O1 C35 C34 112.5(4) . . ?
C36 C35 C34 116.4(4) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 H39 119.7 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(5) . . ?
C43 C42 H42 120.1 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 120.0 . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 121.1(5) . . ?
C42 C43 H43 119.5 . . ?
F3 C34 C35 111.7(4) . . ?
F1 C34 F3 104.5(4) . . ?
F1 C34 F2 108.0(5) . . ?
F1 C34 C35 110.9(4) . . ?
F2 C34 F3 105.7(5) . . ?
F2 C34 C35 115.3(4) . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(5) . . ?
C3 C2 H2 119.4 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3 119.8 . . ?
C25 C24 C17 125.5(12) . . ?
N2 C24 C25 118.5(10) . . ?
N2 C24 C17 115.8(12) . . ?
C18 C23 C22 120.0 . . ?
C18 C23 C29 119.2(10) . . ?
C22 C23 C29 120.7(10) . . ?
C23 C18 Ir1 111.9(7) . . ?
C23 C18 C19 120.0 . . ?
C19 C18 Ir1 127.9(7) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
N3 C33 H33 118.2 . . ?
N3 C33 C32 123.7(9) . . ?
C32 C33 H33 118.2 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(11) . . ?
C26 C25 H25 119.8 . . ?
C33 C32 H32 121.4 . . ?
C31 C32 C33 117.2(11) . . ?
C31 C32 H32 121.4 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(12) . . ?
C27 C26 H26 120.1 . . ?
C24 N2 Ir1 115.3(6) . . ?
C28 N2 Ir1 123.3(5) . . ?
C28 N2 C24 121.2(8) . . ?
N2 C28 H28 118.4 . . ?
N2 C28 C27 123.3(10) . . ?
C27 C28 H28 118.4 . . ?
C26 C27 C28 116.8(12) . . ?
C26 C27 H27 121.6 . . ?
C28 C27 H27 121.6 . . ?
C32 C31 H31 118.9 . . ?
C30 C31 C32 122.3(12) . . ?
C30 C31 H31 118.9 . . ?
C31 C30 H30 120.6 . . ?
C31 C30 C29 118.7(11) . . ?
C29 C30 H30 120.6 . . ?
N3 C29 C23 111.6(11) . . ?
C30 C29 N3 119.1(10) . . ?
C30 C29 C23 129.4(12) . . ?
C12 C17 C24 114.7(10) . . ?
C12 C17 C16 120.0 . . ?
C16 C17 C24 125.3(10) . . ?
C17 C12 Ir1 114.5(7) . . ?
C13 C12 Ir1 125.3(7) . . ?
C13 C12 C17 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?

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
Ir1 O2 C37 C38 -171.3(3) . . . . ?
Ir1 O2 C37 C36 10.4(7) . . . . ?
Ir1 O1 C35 C36 -7.5(7) . . . . ?
Ir1 O1 C35 C34 172.8(3) . . . . ?
Ir1 N1 C7 C6 3.3(5) . . . . ?
Ir1 N1 C7 C8 -176.8(3) . . . . ?
Ir1 N1 C11 C10 179.3(4) . . . . ?
Ir1 C1 C6 C7 -2.4(5) . . . . ?
Ir1 C1 C6 C5 177.7(3) . . . . ?
Ir1 C1 C2 C3 -176.7(4) . . . . ?
Ir1 N3 C33 C32 -179.0(8) . . . . ?
Ir1 N3 C29 C23 -0.1(12) . . . . ?
Ir1 N3 C29 C30 179.1(9) . . . . ?
Ir1 C18 C19 C20 -174.3(10) . . . . ?
Ir1 N2 C28 C27 178.5(8) . . . . ?
Ir1 C12 C13 C14 -174.4(9) . . . . ?
O2 C37 C36 C35 -1.1(8) . . . . ?
O1 C35 C34 F3 63.5(6) . . . . ?
O1 C35 C34 F1 -52.6(6) . . . . ?
O1 C35 C34 F2 -175.8(5) . . . . ?
N1 C7 C6 C1 -0.6(6) . . . . ?
N1 C7 C6 C5 179.3(4) . . . . ?
N1 C7 C8 C9 -2.6(7) . . . . ?
N1 C11 C10 C9 -2.4(8) . . . . ?
C38 C37 C36 C35 -179.4(5) . . . . ?
C38 C39 C40 C41 -1.1(8) . . . . ?
C7 N1 C11 C10 -0.6(7) . . . . ?
C37 C38 C39 C40 179.6(5) . . . . ?
C37 C38 C43 C42 -179.0(5) . . . . ?
C37 C36 C35 O1 -0.3(9) . . . . ?
C37 C36 C35 C34 179.4(5) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
N3 C33 C32 C31 3.9(17) . . . . ?
C36 C35 C34 F3 -116.3(5) . . . . ?
C36 C35 C34 F1 127.6(5) . . . . ?
C36 C35 C34 F2 4.4(7) . . . . ?
C5 C4 C3 C2 0.3(8) . . . . ?
C11 N1 C7 C6 -176.8(4) . . . . ?
C11 N1 C7 C8 3.1(6) . . . . ?
C6 C7 C8 C9 177.2(4) . . . . ?
C6 C1 C2 C3 0.2(7) . . . . ?
C6 C5 C4 C3 0.4(8) . . . . ?
C10 C9 C8 C7 -0.3(7) . . . . ?
C41 C42 C43 C38 0.0(8) . . . . ?
C39 C38 C37 O2 -12.1(6) . . . . ?
C39 C38 C37 C36 166.4(5) . . . . ?
C39 C38 C43 C42 -0.3(8) . . . . ?
C42 C41 C40 C39 0.8(9) . . . . ?
C8 C7 C6 C1 179.5(4) . . . . ?
C8 C7 C6 C5 -0.6(7) . . . . ?
C8 C9 C10 C11 2.7(8) . . . . ?
C43 C38 C37 O2 166.6(5) . . . . ?
C43 C38 C37 C36 -14.9(7) . . . . ?
C43 C38 C39 C40 0.8(7) . . . . ?
C4 C5 C6 C7 179.4(4) . . . . ?
C4 C5 C6 C1 -0.7(7) . . . . ?
C2 C1 C6 C7 -179.7(4) . . . . ?
C2 C1 C6 C5 0.4(7) . . . . ?
C40 C41 C42 C43 -0.3(8) . . . . ?
C24 C25 C26 C27 -2.3(16) . . . . ?
C24 N2 C28 C27 4.4(17) . . . . ?
C24 C17 C12 Ir1 -4.3(8) . . . . ?
C24 C17 C12 C13 -179.3(11) . . . . ?
C24 C17 C16 C15 179.2(12) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C18 C23 C22 C21 0.0 . . . . ?
C18 C23 C29 N3 5.7(13) . . . . ?
C18 C23 C29 C30 -173.4(11) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C22 C23 C18 Ir1 175.1(8) . . . . ?
C22 C23 C18 C19 0.0 . . . . ?
C22 C23 C29 N3 -177.9(7) . . . . ?
C22 C23 C29 C30 3(2) . . . . ?
C33 N3 C29 C23 -172.9(10) . . . . ?
C33 N3 C29 C30 6.3(16) . . . . ?
C33 C32 C31 C30 0.6(16) . . . . ?
C25 C24 N2 Ir1 -179.2(9) . . . . ?
C25 C24 N2 C28 -4.7(17) . . . . ?
C25 C24 C17 C12 -175.4(11) . . . . ?
C25 C24 C17 C16 5(2) . . . . ?
C25 C26 C27 C28 1.8(16) . . . . ?
C32 C31 C30 C29 -1.2(17) . . . . ?
N2 C24 C25 C26 3.7(17) . . . . ?
N2 C24 C17 C12 -1.2(14) . . . . ?
N2 C24 C17 C16 179.5(8) . . . . ?
N2 C28 C27 C26 -2.9(17) . . . . ?
C31 C30 C29 N3 -2.2(17) . . . . ?
C31 C30 C29 C23 176.9(13) . . . . ?
C29 N3 C33 C32 -7.3(17) . . . . ?
C29 C23 C18 Ir1 -8.5(9) . . . . ?
C29 C23 C18 C19 176.4(11) . . . . ?
C29 C23 C22 C21 -176.4(12) . . . . ?
C17 C24 C25 C26 177.7(13) . . . . ?
C17 C24 N2 Ir1 6.2(14) . . . . ?
C17 C24 N2 C28 -179.3(10) . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C12 C17 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C16 C17 C12 Ir1 175.0(8) . . . . ?
C16 C17 C12 C13 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.500 0.000 284.5 89.2 '2 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2093182'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
# start Validation Reply Form
_vrf_PLAT342_a                   
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02044 Ang.
RESPONSE: The crystal was a racemic twin.
;
# end Validation Reply Form

_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H32 Cl2 N4 Rh2'
_chemical_formula_sum            'C44 H32 Cl2 N4 Rh2'
_chemical_formula_weight         893.45
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Rh Rh -1.1178 0.9187 '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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   12.7993(8)
_cell_length_b                   17.6551(10)
_cell_length_c                   16.4434(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.775(2)
_cell_angle_gamma                90
_cell_volume                     3518.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.549
_cell_measurement_theta_min      2.615
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29400
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         1.744
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                12306
_reflns_number_total             14878
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.772
_refine_diff_density_min         -2.216
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.56(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         14878
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      1.373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2214
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.44(8)
 0.56(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C66) = Uanis(C65)
Uanis(C6) = Uanis(C5)
Uanis(C78) = Uanis(C79)
Uanis(C56) = Uanis(C57)
4.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C42(H42), C25(H25), C37(H37), C35(H35), C32(H32), C36(H36),
 C30(H30), C24(H24), C43(H43), C27(H27), C41(H41), C38(H38), C13(H13), C26(H26),
  C20(H20), C22(H22), C8(H8), C16(H16), C44(H44), C11(H11), C31(H31), C5(H5),
 C2(H2), C10(H10), C9(H9), C21(H21), C14(H14), C15(H15), C4(H4), C19(H19),
 C3(H3), C74(H74), C55(H55), C80(H80), C64(H64), C46(H46), C88(H88), C79(H79),
 C75(H75), C77(H77), C81(H81), C58(H58), C60(H60), C76(H76), C57(H57), C59(H59),
  C47(H47), C48(H48), C53(H53), C69(H69), C82(H82), C49(H49), C68(H68),
 C52(H52), C65(H65), C54(H54), C63(H63), C66(H66), C70(H70), C71(H71), C87(H87),
  C85(H85), C86(H86)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Rh2 Rh -0.34427(8) 0.37967(6) 0.03143(7) 0.0126(3) Uani 1 1 d . . . . .
Rh1 Rh -0.65035(9) 0.37612(6) -0.03033(7) 0.0123(3) Uani 1 1 d . . . . .
Cl1 Cl -0.5030(3) 0.32133(19) -0.0853(3) 0.0157(7) Uani 1 1 d . . . . .
Cl2 Cl -0.4913(3) 0.43593(19) 0.0871(2) 0.0161(7) Uani 1 1 d . . . . .
N4 N -0.3248(11) 0.2848(7) 0.1070(7) 0.017(3) Uani 1 1 d . . . . .
N3 N -0.3441(10) 0.4743(7) -0.0411(8) 0.017(3) Uani 1 1 d . . . . .
N1 N -0.6708(10) 0.4686(7) -0.1081(7) 0.015(2) Uani 1 1 d . . . . .
N2 N -0.6488(11) 0.2822(7) 0.0431(8) 0.018(3) Uani 1 1 d . . . . .
C23 C -0.2311(12) 0.3468(9) -0.0195(9) 0.017(3) Uani 1 1 d . . . . .
C33 C -0.3988(11) 0.5393(7) -0.0397(9) 0.017(3) Uani 1 1 d . . . . .
H33 H -0.4416 0.5434 -0.0022 0.020 Uiso 1 1 calc R U . . .
C39 C -0.1873(14) 0.3646(8) 0.2003(10) 0.020(3) Uani 1 1 d . . . . .
C42 C -0.2867(16) 0.1665(10) 0.2219(11) 0.034(4) Uani 1 1 d . . . . .
H42 H -0.2749 0.1263 0.2622 0.041 Uiso 1 1 calc R U . . .
C34 C -0.2197(12) 0.4142(8) 0.1295(10) 0.017(3) Uani 1 1 d . . . . .
C25 C -0.0908(13) 0.2669(9) -0.0430(10) 0.023(3) Uani 1 1 d . . . . .
H25 H -0.0499 0.2210 -0.0317 0.028 Uiso 1 1 calc R U . . .
C29 C -0.2794(12) 0.4676(8) -0.0923(9) 0.020(3) Uani 1 1 d . . . . .
C37 C -0.0440(13) 0.4489(10) 0.2780(10) 0.029(4) Uani 1 1 d . . . . .
H37 H 0.0145 0.4611 0.3288 0.035 Uiso 1 1 calc R U . . .
C35 C -0.1582(12) 0.4803(8) 0.1353(9) 0.021(3) Uani 1 1 d . . . . .
H35 H -0.1760 0.5143 0.0880 0.025 Uiso 1 1 calc R U . . .
C32 C -0.3942(13) 0.6005(8) -0.0918(10) 0.022(3) Uani 1 1 d . . . . .
H32 H -0.4300 0.6469 -0.0880 0.026 Uiso 1 1 calc R U . . .
C36 C -0.0710(12) 0.4973(9) 0.2092(10) 0.022(3) Uani 1 1 d . . . . .
H36 H -0.0301 0.5427 0.2119 0.026 Uiso 1 1 calc R U . . .
C30 C -0.2780(14) 0.5268(9) -0.1488(10) 0.027(4) Uani 1 1 d . . . . .
H30 H -0.2366 0.5217 -0.1871 0.033 Uiso 1 1 calc R U . . .
C24 C -0.1674(12) 0.2814(8) -0.0021(9) 0.019(3) Uani 1 1 d . . . . .
H24 H -0.1767 0.2461 0.0387 0.023 Uiso 1 1 calc R U . . .
C28 C -0.2145(12) 0.3993(8) -0.0794(9) 0.017(3) Uani 1 1 d . . . . .
C43 C -0.3592(13) 0.1581(9) 0.1408(10) 0.024(3) Uani 1 1 d . . . . .
H43 H -0.3965 0.1114 0.1229 0.029 Uiso 1 1 calc R U . . .
C27 C -0.1354(14) 0.3839(8) -0.1188(11) 0.025(4) Uani 1 1 d . . . . .
H27 H -0.1244 0.4191 -0.1590 0.030 Uiso 1 1 calc R U . . .
C40 C -0.2490(13) 0.2930(8) 0.1859(9) 0.021(3) Uani 1 1 d . . . . .
C41 C -0.2320(15) 0.2329(9) 0.2442(10) 0.028(4) Uani 1 1 d . . . . .
H41 H -0.1812 0.2387 0.3004 0.033 Uiso 1 1 calc R U . . .
C38 C -0.1026(13) 0.3817(9) 0.2733(10) 0.023(3) Uani 1 1 d . . . . .
H38 H -0.0838 0.3478 0.3207 0.027 Uiso 1 1 calc R U . . .
C17 C -0.7789(12) 0.2443(8) -0.0886(9) 0.017(3) Uani 1 1 d . . . . .
C1 C -0.7659(12) 0.4279(9) 0.0064(10) 0.019(3) Uani 1 1 d . . . . .
C13 C -0.8383(11) 0.3410(9) -0.1933(9) 0.019(3) Uani 1 1 d . . . . .
H13 H -0.8347 0.3916 -0.2119 0.022 Uiso 1 1 calc R U . . .
C26 C -0.0729(14) 0.3190(9) -0.1008(10) 0.027(4) Uani 1 1 d . . . . .
H26 H -0.0184 0.3097 -0.1274 0.033 Uiso 1 1 calc R U . . .
C12 C -0.7664(12) 0.3184(7) -0.1148(9) 0.012(3) Uani 1 1 d . . . . .
C18 C -0.7081(12) 0.2239(8) -0.0006(9) 0.018(3) Uani 1 1 d . . . . .
C20 C -0.6426(15) 0.1462(9) 0.1247(11) 0.029(4) Uani 1 1 d . . . . .
H20 H -0.6363 0.0981 0.1517 0.035 Uiso 1 1 calc R U . . .
C22 C -0.5914(13) 0.2758(9) 0.1276(10) 0.023(3) Uani 1 1 d . . . . .
H22 H -0.5517 0.3182 0.1578 0.028 Uiso 1 1 calc R U . . .
C6 C -0.7906(12) 0.5006(8) -0.0289(9) 0.020(2) Uani 1 1 d . . . . .
C8 C -0.7568(13) 0.5889(8) -0.1407(10) 0.022(3) Uani 1 1 d . . . . .
H8 H -0.8013 0.6275 -0.1284 0.027 Uiso 1 1 calc R U . . .
C7 C -0.7382(12) 0.5227(8) -0.0932(9) 0.018(3) Uani 1 1 d . . . . .
C16 C -0.8556(13) 0.1938(9) -0.1434(11) 0.025(3) Uani 1 1 d . . . . .
H16 H -0.8596 0.1427 -0.1265 0.030 Uiso 1 1 calc R U . . .
C44 C -0.3769(12) 0.2195(8) 0.0851(10) 0.019(3) Uani 1 1 d . . . . .
H44 H -0.4285 0.2144 0.0290 0.023 Uiso 1 1 calc R U . . .
C11 C -0.6278(12) 0.4795(8) -0.1719(9) 0.019(3) Uani 1 1 d . . . . .
H11 H -0.5828 0.4409 -0.1834 0.022 Uiso 1 1 calc R U . . .
C31 C -0.3364(13) 0.5922(9) -0.1490(10) 0.025(4) Uani 1 1 d . . . . .
H31 H -0.3369 0.6316 -0.1884 0.031 Uiso 1 1 calc R U . . .
C5 C -0.8666(12) 0.5461(8) -0.0064(9) 0.020(2) Uani 1 1 d . . . . .
H5 H -0.8823 0.5958 -0.0294 0.023 Uiso 1 1 calc R U . . .
C2 C -0.8203(13) 0.4000(10) 0.0606(10) 0.022(3) Uani 1 1 d . . . . .
H2 H -0.8051 0.3504 0.0838 0.026 Uiso 1 1 calc R U . . .
C10 C -0.6461(13) 0.5438(9) -0.2208(10) 0.025(3) Uani 1 1 d . . . . .
H10 H -0.6139 0.5500 -0.2650 0.031 Uiso 1 1 calc R U . . .
C9 C -0.7124(14) 0.5996(9) -0.2046(10) 0.027(4) Uani 1 1 d . . . . .
H9 H -0.7268 0.6449 -0.2376 0.032 Uiso 1 1 calc R U . . .
C21 C -0.5899(14) 0.2085(9) 0.1704(10) 0.026(4) Uani 1 1 d . . . . .
H21 H -0.5533 0.2051 0.2306 0.031 Uiso 1 1 calc R U . . .
C14 C -0.9157(13) 0.2919(9) -0.2458(10) 0.023(3) Uani 1 1 d . . . . .
H14 H -0.9637 0.3088 -0.2998 0.028 Uiso 1 1 calc R U . . .
C15 C -0.9227(13) 0.2186(9) -0.2195(11) 0.027(4) Uani 1 1 d . . . . .
H15 H -0.9756 0.1851 -0.2557 0.032 Uiso 1 1 calc R U . . .
C4 C -0.9186(13) 0.5186(9) 0.0493(9) 0.022(3) Uani 1 1 d . . . . .
H4 H -0.9688 0.5498 0.0659 0.026 Uiso 1 1 calc R U . . .
C19 C -0.7037(14) 0.1544(8) 0.0404(10) 0.026(3) Uani 1 1 d . . . . .
H19 H -0.7436 0.1124 0.0095 0.031 Uiso 1 1 calc R U . . .
C3 C -0.8973(13) 0.4453(9) 0.0808(10) 0.025(4) Uani 1 1 d . . . . .
H3 H -0.9360 0.4258 0.1168 0.030 Uiso 1 1 calc R U . . .
Rh3 Rh 0.34300(8) 0.12054(6) 0.45585(7) 0.0115(3) Uani 1 1 d . . . . .
Rh4 Rh 0.65017(8) 0.12329(6) 0.54462(7) 0.0125(4) Uani 1 1 d . . . . .
Cl3 Cl 0.5018(3) 0.17794(19) 0.4172(2) 0.0151(7) Uani 1 1 d . . . . .
Cl4 Cl 0.4924(3) 0.06220(19) 0.5829(2) 0.0154(7) Uani 1 1 d . . . . .
N6 N 0.3282(10) 0.2156(6) 0.5247(7) 0.014(3) Uani 1 1 d . . . . .
N5 N 0.3433(10) 0.0275(7) 0.3823(8) 0.016(3) Uani 1 1 d . . . . .
N8 N 0.6478(10) 0.2156(7) 0.6201(7) 0.017(3) Uani 1 1 d . . . . .
C74 C 0.7663(15) -0.0845(9) 0.4820(11) 0.031(4) Uani 1 1 d . . . . .
H74 H 0.8150 -0.1220 0.5149 0.037 Uiso 1 1 calc R U . . .
N7 N 0.6728(10) 0.0323(7) 0.4756(8) 0.016(3) Uani 1 1 d . . . . .
C83 C 0.7762(12) 0.2576(8) 0.5542(9) 0.020(3) Uani 1 1 d . . . . .
C67 C 0.7661(13) 0.0708(8) 0.6371(10) 0.020(3) Uani 1 1 d . . . . .
C56 C 0.2200(12) 0.0869(8) 0.4938(9) 0.015(2) Uani 1 1 d . . . . .
C78 C 0.7661(11) 0.1839(8) 0.5180(9) 0.017(2) Uani 1 1 d . . . . .
C55 C 0.3944(11) -0.0385(7) 0.4085(9) 0.015(3) Uani 1 1 d . . . . .
H55 H 0.4309 -0.0455 0.4683 0.018 Uiso 1 1 calc R U . . .
C80 C 0.9115(12) 0.2139(10) 0.4609(9) 0.024(3) Uani 1 1 d . . . . .
H80 H 0.9591 0.1994 0.4297 0.029 Uiso 1 1 calc R U . . .
C64 C 0.3013(13) 0.3321(9) 0.6260(10) 0.025(4) Uani 1 1 d . . . . .
H64 H 0.2932 0.3721 0.6622 0.030 Uiso 1 1 calc R U . . .
C46 C 0.1654(12) 0.2189(8) 0.3361(10) 0.020(3) Uani 1 1 d . . . . .
H46 H 0.1675 0.2503 0.3835 0.024 Uiso 1 1 calc R U . . .
C45 C 0.2323(12) 0.1552(8) 0.3486(10) 0.017(3) Uani 1 1 d . . . . .
C61 C 0.1967(12) 0.1353(8) 0.5530(9) 0.015(3) Uani 1 1 d . . . . .
C72 C 0.7968(12) 0.0002(8) 0.6126(9) 0.019(3) Uani 1 1 d . . . . .
C88 C 0.5939(14) 0.2186(9) 0.6774(9) 0.024(3) Uani 1 1 d . . . . .
H88 H 0.5551 0.1752 0.6864 0.028 Uiso 1 1 calc R U . . .
C79 C 0.8337(11) 0.1616(9) 0.4714(9) 0.017(2) Uani 1 1 d . . . . .
H79 H 0.8278 0.1123 0.4472 0.020 Uiso 1 1 calc R U . . .
C50 C 0.2217(12) 0.1071(8) 0.2772(9) 0.016(3) Uani 1 1 d . . . . .
C75 C 0.7190(15) -0.0941(10) 0.3964(12) 0.034(4) Uani 1 1 d . . . . .
H75 H 0.7355 -0.1381 0.3696 0.041 Uiso 1 1 calc R U . . .
C77 C 0.6260(12) 0.0213(9) 0.3906(9) 0.020(3) Uani 1 1 d . . . . .
H77 H 0.5755 0.0582 0.3584 0.024 Uiso 1 1 calc R U . . .
C81 C 0.9200(13) 0.2859(10) 0.4951(10) 0.029(4) Uani 1 1 d . . . . .
H81 H 0.9728 0.3203 0.4869 0.035 Uiso 1 1 calc R U . . .
C58 C 0.0738(13) 0.0049(9) 0.5046(10) 0.025(4) Uani 1 1 d . . . . .
H58 H 0.0329 -0.0408 0.4888 0.030 Uiso 1 1 calc R U . . .
C60 C 0.1126(14) 0.1182(9) 0.5877(11) 0.028(4) Uani 1 1 d . . . . .
H60 H 0.0981 0.1518 0.6279 0.034 Uiso 1 1 calc R U . . .
C76 C 0.6478(15) -0.0412(9) 0.3478(10) 0.029(4) Uani 1 1 d . . . . .
H76 H 0.6148 -0.0470 0.2875 0.035 Uiso 1 1 calc R U . . .
C57 C 0.1542(11) 0.0219(8) 0.4686(9) 0.015(2) Uani 1 1 d . . . . .
H57 H 0.1653 -0.0107 0.4261 0.019 Uiso 1 1 calc R U . . .
C73 C 0.7442(12) -0.0205(8) 0.5218(10) 0.018(3) Uani 1 1 d . . . . .
C59 C 0.0509(14) 0.0532(10) 0.5640(10) 0.028(4) Uani 1 1 d . . . . .
H59 H -0.0060 0.0415 0.5875 0.034 Uiso 1 1 calc R U . . .
C47 C 0.0954(13) 0.2371(8) 0.2545(10) 0.022(3) Uani 1 1 d . . . . .
H47 H 0.0514 0.2816 0.2459 0.026 Uiso 1 1 calc R U . . .
C48 C 0.0901(13) 0.1902(9) 0.1857(9) 0.022(3) Uani 1 1 d . . . . .
H48 H 0.0434 0.2034 0.1298 0.027 Uiso 1 1 calc R U . . .
C53 C 0.3451(13) -0.0866(8) 0.2674(10) 0.021(3) Uani 1 1 d . . . . .
H53 H 0.3465 -0.1252 0.2275 0.026 Uiso 1 1 calc R U . . .
C69 C 0.8973(13) 0.0504(10) 0.7758(10) 0.028(4) Uani 1 1 d . . . . .
H69 H 0.9314 0.0679 0.8329 0.034 Uiso 1 1 calc R U . . .
C82 C 0.8528(13) 0.3080(9) 0.5409(9) 0.026(3) Uani 1 1 d . . . . .
H82 H 0.8585 0.3578 0.5637 0.031 Uiso 1 1 calc R U . . .
C49 C 0.1506(13) 0.1258(8) 0.1971(10) 0.021(3) Uani 1 1 d . . . . .
H49 H 0.1440 0.0934 0.1496 0.025 Uiso 1 1 calc R U . . .
C68 C 0.8212(13) 0.0957(9) 0.7195(10) 0.022(3) Uani 1 1 d . . . . .
H68 H 0.8060 0.1446 0.7371 0.026 Uiso 1 1 calc R U . . .
C52 C 0.2901(12) -0.0188(8) 0.2396(10) 0.022(3) Uani 1 1 d . . . . .
H52 H 0.2546 -0.0107 0.1799 0.027 Uiso 1 1 calc R U . . .
C62 C 0.2564(12) 0.2060(8) 0.5696(9) 0.018(3) Uani 1 1 d . . . . .
C65 C 0.3687(12) 0.3404(8) 0.5770(9) 0.020(2) Uani 1 1 d . . . . .
H65 H 0.4060 0.3869 0.5766 0.024 Uiso 1 1 calc R U . . .
C84 C 0.7095(12) 0.2738(8) 0.6092(9) 0.018(3) Uani 1 1 d . . . . .
C51 C 0.2865(11) 0.0367(8) 0.2969(8) 0.015(3) Uani 1 1 d . . . . .
C54 C 0.3971(12) -0.0966(8) 0.3537(10) 0.021(3) Uani 1 1 d . . . . .
H54 H 0.4341 -0.1427 0.3751 0.025 Uiso 1 1 calc R U . . .
C63 C 0.2452(14) 0.2647(9) 0.6224(10) 0.027(4) Uani 1 1 d . . . . .
H63 H 0.1983 0.2584 0.6564 0.033 Uiso 1 1 calc R U . . .
C66 C 0.3813(12) 0.2796(8) 0.5277(9) 0.020(2) Uani 1 1 d . . . . .
H66 H 0.4300 0.2844 0.4949 0.024 Uiso 1 1 calc R U . . .
C70 C 0.9263(13) -0.0191(10) 0.7535(11) 0.030(4) Uani 1 1 d . . . . .
H70 H 0.9796 -0.0496 0.7939 0.036 Uiso 1 1 calc R U . . .
C71 C 0.8756(13) -0.0435(9) 0.6705(11) 0.029(4) Uani 1 1 d . . . . .
H71 H 0.8952 -0.0912 0.6530 0.035 Uiso 1 1 calc R U . . .
C87 C 0.5937(15) 0.2845(10) 0.7243(10) 0.030(4) Uani 1 1 d . . . . .
H87 H 0.5572 0.2861 0.7662 0.036 Uiso 1 1 calc R U . . .
C85 C 0.7053(14) 0.3417(9) 0.6521(10) 0.029(4) Uani 1 1 d . . . . .
H85 H 0.7434 0.3849 0.6417 0.035 Uiso 1 1 calc R U . . .
C86 C 0.6479(15) 0.3470(10) 0.7082(11) 0.032(4) Uani 1 1 d . . . . .
H86 H 0.6452 0.3936 0.7362 0.039 Uiso 1 1 calc R U . . .


_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
Rh2 Cl1 2.522(4) . ?
Rh2 Cl2 2.545(4) . ?
Rh2 N4 2.053(12) . ?
Rh2 N3 2.053(12) . ?
Rh2 C23 1.980(15) . ?
Rh2 C34 1.964(15) . ?
Rh1 Cl1 2.531(4) . ?
Rh1 Cl2 2.541(4) . ?
Rh1 N1 2.038(12) . ?
Rh1 N2 2.047(12) . ?
Rh1 C1 1.991(16) . ?
Rh1 C12 1.962(14) . ?
N4 C40 1.355(18) . ?
N4 C44 1.322(19) . ?
N3 C33 1.348(17) . ?
N3 C29 1.363(19) . ?
N1 C7 1.361(18) . ?
N1 C11 1.346(18) . ?
N2 C18 1.341(19) . ?
N2 C22 1.352(18) . ?
C23 C24 1.39(2) . ?
C23 C28 1.42(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.392(19) . ?
C39 C34 1.41(2) . ?
C39 C40 1.47(2) . ?
C39 C38 1.37(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.37(2) . ?
C42 C41 1.35(2) . ?
C34 C35 1.39(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.38(2) . ?
C25 C26 1.39(2) . ?
C29 C30 1.40(2) . ?
C29 C28 1.44(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.37(2) . ?
C37 C38 1.39(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(19) . ?
C32 H32 0.9500 . ?
C32 C31 1.38(2) . ?
C36 H36 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.37(2) . ?
C24 H24 0.9500 . ?
C28 C27 1.39(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.39(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.37(2) . ?
C40 C41 1.40(2) . ?
C41 H41 0.9500 . ?
C38 H38 0.9500 . ?
C17 C12 1.401(19) . ?
C17 C18 1.48(2) . ?
C17 C16 1.42(2) . ?
C1 C6 1.40(2) . ?
C1 C2 1.39(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.382(19) . ?
C13 C14 1.39(2) . ?
C26 H26 0.9500 . ?
C18 C19 1.394(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.38(2) . ?
C20 C19 1.36(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.38(2) . ?
C6 C7 1.47(2) . ?
C6 C5 1.40(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.38(2) . ?
C8 C9 1.36(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.34(2) . ?
C44 H44 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.37(2) . ?
C31 H31 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.38(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.39(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.38(2) . ?
C9 H9 0.9500 . ?
C21 H21 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.38(2) . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.39(2) . ?
C19 H19 0.9500 . ?
C3 H3 0.9500 . ?
Rh3 Cl3 2.529(4) . ?
Rh3 Cl4 2.552(4) . ?
Rh3 N6 2.067(11) . ?
Rh3 N5 2.040(12) . ?
Rh3 C56 1.963(15) . ?
Rh3 C45 1.970(15) . ?
Rh4 Cl3 2.524(4) . ?
Rh4 Cl4 2.540(4) . ?
Rh4 N8 2.055(12) . ?
Rh4 N7 2.041(12) . ?
Rh4 C67 1.980(15) . ?
Rh4 C78 1.988(15) . ?
N6 C62 1.362(19) . ?
N6 C66 1.312(18) . ?
N5 C55 1.339(17) . ?
N5 C51 1.368(17) . ?
N8 C88 1.335(19) . ?
N8 C84 1.343(18) . ?
C74 H74 0.9500 . ?
C74 C75 1.35(2) . ?
C74 C73 1.38(2) . ?
N7 C77 1.345(18) . ?
N7 C73 1.354(19) . ?
C83 C78 1.42(2) . ?
C83 C82 1.39(2) . ?
C83 C84 1.46(2) . ?
C67 C72 1.41(2) . ?
C67 C68 1.38(2) . ?
C56 C61 1.40(2) . ?
C56 C57 1.404(19) . ?
C78 C79 1.38(2) . ?
C55 H55 0.9500 . ?
C55 C54 1.374(19) . ?
C80 H80 0.9500 . ?
C80 C79 1.41(2) . ?
C80 C81 1.38(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.36(2) . ?
C64 C63 1.38(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.389(19) . ?
C46 C47 1.39(2) . ?
C45 C50 1.42(2) . ?
C61 C60 1.40(2) . ?
C61 C62 1.44(2) . ?
C72 C73 1.47(2) . ?
C72 C71 1.38(2) . ?
C88 H88 0.9500 . ?
C88 C87 1.40(2) . ?
C79 H79 0.9500 . ?
C50 C49 1.380(19) . ?
C50 C51 1.47(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.37(2) . ?
C77 H77 0.9500 . ?
C77 C76 1.38(2) . ?
C81 H81 0.9500 . ?
C81 C82 1.37(2) . ?
C58 H58 0.9500 . ?
C58 C57 1.38(2) . ?
C58 C59 1.40(2) . ?
C60 H60 0.9500 . ?
C60 C59 1.38(2) . ?
C76 H76 0.9500 . ?
C57 H57 0.9500 . ?
C59 H59 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.39(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.35(2) . ?
C53 H53 0.9500 . ?
C53 C52 1.39(2) . ?
C53 C54 1.37(2) . ?
C69 H69 0.9500 . ?
C69 C68 1.37(2) . ?
C69 C70 1.37(2) . ?
C82 H82 0.9500 . ?
C49 H49 0.9500 . ?
C68 H68 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.370(19) . ?
C62 C63 1.39(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.386(19) . ?
C84 C85 1.40(2) . ?
C54 H54 0.9500 . ?
C63 H63 0.9500 . ?
C66 H66 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.38(2) . ?
C71 H71 0.9500 . ?
C87 H87 0.9500 . ?
C87 C86 1.37(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.35(2) . ?
C86 H86 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Rh2 Cl2 85.72(14) . . ?
N4 Rh2 Cl1 92.2(4) . . ?
N4 Rh2 Cl2 93.4(4) . . ?
N3 Rh2 Cl1 92.4(4) . . ?
N3 Rh2 Cl2 91.8(4) . . ?
N3 Rh2 N4 173.3(5) . . ?
C23 Rh2 Cl1 94.5(4) . . ?
C23 Rh2 Cl2 173.4(4) . . ?
C23 Rh2 N4 93.1(6) . . ?
C23 Rh2 N3 81.7(6) . . ?
C34 Rh2 Cl1 173.5(4) . . ?
C34 Rh2 Cl2 94.7(4) . . ?
C34 Rh2 N4 81.2(6) . . ?
C34 Rh2 N3 94.2(5) . . ?
C34 Rh2 C23 85.8(6) . . ?
Cl1 Rh1 Cl2 85.62(14) . . ?
N1 Rh1 Cl1 92.4(4) . . ?
N1 Rh1 Cl2 93.1(3) . . ?
N1 Rh1 N2 173.5(5) . . ?
N2 Rh1 Cl1 91.9(4) . . ?
N2 Rh1 Cl2 92.0(4) . . ?
C1 Rh1 Cl1 174.6(4) . . ?
C1 Rh1 Cl2 94.0(4) . . ?
C1 Rh1 N1 82.2(5) . . ?
C1 Rh1 N2 93.5(6) . . ?
C12 Rh1 Cl1 91.7(4) . . ?
C12 Rh1 Cl2 173.2(4) . . ?
C12 Rh1 N1 93.3(5) . . ?
C12 Rh1 N2 81.8(6) . . ?
C12 Rh1 C1 89.2(6) . . ?
Rh2 Cl1 Rh1 94.72(13) . . ?
Rh1 Cl2 Rh2 93.93(13) . . ?
C40 N4 Rh2 113.7(10) . . ?
C44 N4 Rh2 126.4(10) . . ?
C44 N4 C40 119.9(13) . . ?
C33 N3 Rh2 125.8(10) . . ?
C33 N3 C29 120.4(13) . . ?
C29 N3 Rh2 113.7(10) . . ?
C7 N1 Rh1 114.2(9) . . ?
C11 N1 Rh1 127.0(10) . . ?
C11 N1 C7 118.8(13) . . ?
C18 N2 Rh1 114.1(9) . . ?
C18 N2 C22 120.9(13) . . ?
C22 N2 Rh1 125.0(11) . . ?
C24 C23 Rh2 128.1(11) . . ?
C24 C23 C28 118.5(13) . . ?
C28 C23 Rh2 113.4(10) . . ?
N3 C33 H33 119.1 . . ?
N3 C33 C32 121.8(14) . . ?
C32 C33 H33 119.1 . . ?
C34 C39 C40 113.7(14) . . ?
C38 C39 C34 121.9(15) . . ?
C38 C39 C40 124.4(14) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.2(15) . . ?
C39 C34 Rh2 115.6(11) . . ?
C35 C34 Rh2 127.4(11) . . ?
C35 C34 C39 117.0(14) . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.5(14) . . ?
C26 C25 H25 119.7 . . ?
N3 C29 C30 118.9(14) . . ?
N3 C29 C28 114.7(13) . . ?
C30 C29 C28 126.3(14) . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(15) . . ?
C38 C37 H37 120.1 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(14) . . ?
C36 C35 H35 119.4 . . ?
C33 C32 H32 120.8 . . ?
C31 C32 C33 118.3(14) . . ?
C31 C32 H32 120.8 . . ?
C37 C36 C35 120.2(15) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(14) . . ?
C31 C30 H30 119.8 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(14) . . ?
C25 C24 H24 119.5 . . ?
C23 C28 C29 116.1(13) . . ?
C27 C28 C23 119.4(13) . . ?
C27 C28 C29 124.4(13) . . ?
C42 C43 H43 120.8 . . ?
C42 C43 C44 118.3(15) . . ?
C44 C43 H43 120.8 . . ?
C28 C27 H27 119.3 . . ?
C26 C27 C28 121.4(14) . . ?
C26 C27 H27 119.3 . . ?
N4 C40 C39 115.4(13) . . ?
N4 C40 C41 118.6(15) . . ?
C41 C40 C39 125.9(14) . . ?
C42 C41 C40 121.3(15) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C39 C38 C37 119.8(14) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C12 C17 C18 115.6(13) . . ?
C12 C17 C16 121.1(14) . . ?
C16 C17 C18 123.3(13) . . ?
C6 C1 Rh1 112.6(11) . . ?
C2 C1 Rh1 127.4(12) . . ?
C2 C1 C6 120.0(15) . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.8(15) . . ?
C14 C13 H13 119.1 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.1(15) . . ?
C27 C26 H26 120.4 . . ?
C17 C12 Rh1 113.7(10) . . ?
C13 C12 Rh1 129.5(11) . . ?
C13 C12 C17 116.8(13) . . ?
N2 C18 C17 113.5(12) . . ?
N2 C18 C19 119.2(14) . . ?
C19 C18 C17 127.1(14) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(14) . . ?
N2 C22 H22 119.6 . . ?
N2 C22 C21 120.7(16) . . ?
C21 C22 H22 119.6 . . ?
C1 C6 C7 116.5(13) . . ?
C5 C6 C1 119.9(15) . . ?
C5 C6 C7 123.5(13) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C9 C8 C7 121.0(15) . . ?
N1 C7 C6 113.8(12) . . ?
N1 C7 C8 119.7(14) . . ?
C8 C7 C6 126.4(14) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.5(14) . . ?
C15 C16 H16 120.3 . . ?
N4 C44 C43 122.6(15) . . ?
N4 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
N1 C11 H11 118.6 . . ?
N1 C11 C10 122.9(15) . . ?
C10 C11 H11 118.6 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.9(14) . . ?
C30 C31 H31 120.1 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(14) . . ?
C4 C5 H5 120.1 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.3(16) . . ?
C3 C2 H2 120.3 . . ?
C11 C10 H10 120.7 . . ?
C11 C10 C9 118.5(15) . . ?
C9 C10 H10 120.7 . . ?
C8 C9 C10 119.1(14) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(14) . . ?
C22 C21 H21 120.5 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(15) . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.9(15) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.7(14) . . ?
C3 C4 H4 120.1 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(15) . . ?
C20 C19 H19 119.8 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(15) . . ?
C4 C3 H3 119.4 . . ?
Cl3 Rh3 Cl4 85.20(14) . . ?
N6 Rh3 Cl3 92.0(4) . . ?
N6 Rh3 Cl4 93.2(3) . . ?
N5 Rh3 Cl3 91.1(4) . . ?
N5 Rh3 Cl4 90.9(4) . . ?
N5 Rh3 N6 175.0(5) . . ?
C56 Rh3 Cl3 173.3(4) . . ?
C56 Rh3 Cl4 94.8(4) . . ?
C56 Rh3 N6 81.2(5) . . ?
C56 Rh3 N5 95.7(5) . . ?
C56 Rh3 C45 87.7(6) . . ?
C45 Rh3 Cl3 93.2(4) . . ?
C45 Rh3 Cl4 172.5(4) . . ?
C45 Rh3 N6 94.1(5) . . ?
C45 Rh3 N5 81.8(6) . . ?
Cl3 Rh4 Cl4 85.55(14) . . ?
N8 Rh4 Cl3 92.6(4) . . ?
N8 Rh4 Cl4 91.1(4) . . ?
N7 Rh4 Cl3 92.4(4) . . ?
N7 Rh4 Cl4 94.0(3) . . ?
N7 Rh4 N8 173.1(5) . . ?
C67 Rh4 Cl3 174.0(5) . . ?
C67 Rh4 Cl4 94.0(4) . . ?
C67 Rh4 N8 93.4(6) . . ?
C67 Rh4 N7 81.6(6) . . ?
C67 Rh4 C78 89.6(6) . . ?
C78 Rh4 Cl3 91.5(4) . . ?
C78 Rh4 Cl4 172.6(4) . . ?
C78 Rh4 N8 82.2(6) . . ?
C78 Rh4 N7 93.0(5) . . ?
Rh4 Cl3 Rh3 95.09(13) . . ?
Rh4 Cl4 Rh3 94.12(13) . . ?
C62 N6 Rh3 113.1(9) . . ?
C66 N6 Rh3 125.6(10) . . ?
C66 N6 C62 121.3(13) . . ?
C55 N5 Rh3 127.2(10) . . ?
C55 N5 C51 118.5(12) . . ?
C51 N5 Rh3 114.4(10) . . ?
C88 N8 Rh4 124.7(10) . . ?
C88 N8 C84 121.6(13) . . ?
C84 N8 Rh4 113.7(10) . . ?
C75 C74 H74 119.8 . . ?
C75 C74 C73 120.3(15) . . ?
C73 C74 H74 119.8 . . ?
C77 N7 Rh4 126.6(11) . . ?
C77 N7 C73 118.6(13) . . ?
C73 N7 Rh4 114.8(10) . . ?
C78 C83 C84 116.5(13) . . ?
C82 C83 C78 119.6(15) . . ?
C82 C83 C84 123.7(14) . . ?
C72 C67 Rh4 113.8(11) . . ?
C68 C67 Rh4 128.6(12) . . ?
C68 C67 C72 117.5(14) . . ?
C61 C56 Rh3 114.1(10) . . ?
C61 C56 C57 117.6(13) . . ?
C57 C56 Rh3 128.3(11) . . ?
C83 C78 Rh4 112.0(11) . . ?
C79 C78 Rh4 127.8(11) . . ?
C79 C78 C83 120.2(14) . . ?
N5 C55 H55 118.2 . . ?
N5 C55 C54 123.5(13) . . ?
C54 C55 H55 118.2 . . ?
C79 C80 H80 119.3 . . ?
C81 C80 H80 119.3 . . ?
C81 C80 C79 121.3(15) . . ?
C65 C64 H64 120.5 . . ?
C65 C64 C63 119.0(14) . . ?
C63 C64 H64 120.5 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(14) . . ?
C47 C46 H46 119.8 . . ?
C46 C45 Rh3 128.0(11) . . ?
C46 C45 C50 118.1(14) . . ?
C50 C45 Rh3 113.9(10) . . ?
C56 C61 C60 121.0(14) . . ?
C56 C61 C62 116.2(13) . . ?
C60 C61 C62 122.6(14) . . ?
C67 C72 C73 115.6(13) . . ?
C71 C72 C67 120.5(15) . . ?
C71 C72 C73 123.8(14) . . ?
N8 C88 H88 119.5 . . ?
N8 C88 C87 121.0(15) . . ?
C87 C88 H88 119.5 . . ?
C78 C79 C80 118.3(14) . . ?
C78 C79 H79 120.9 . . ?
C80 C79 H79 120.9 . . ?
C45 C50 C51 115.2(12) . . ?
C49 C50 C45 120.3(14) . . ?
C49 C50 C51 124.4(13) . . ?
C74 C75 H75 119.6 . . ?
C74 C75 C76 120.8(16) . . ?
C76 C75 H75 119.6 . . ?
N7 C77 H77 118.4 . . ?
N7 C77 C76 123.2(15) . . ?
C76 C77 H77 118.4 . . ?
C80 C81 H81 119.8 . . ?
C82 C81 C80 120.4(15) . . ?
C82 C81 H81 119.8 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.4(15) . . ?
C59 C58 H58 119.3 . . ?
C61 C60 H60 119.7 . . ?
C59 C60 C61 120.7(15) . . ?
C59 C60 H60 119.7 . . ?
C75 C76 C77 116.9(15) . . ?
C75 C76 H76 121.5 . . ?
C77 C76 H76 121.5 . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.8(14) . . ?
C58 C57 H57 119.6 . . ?
C74 C73 C72 125.9(14) . . ?
N7 C73 C74 120.1(14) . . ?
N7 C73 C72 113.9(13) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 C58 118.5(15) . . ?
C60 C59 H59 120.7 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(14) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.9(14) . . ?
C49 C48 H48 119.6 . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C54 C53 C52 118.5(13) . . ?
C68 C69 H69 118.6 . . ?
C70 C69 H69 118.6 . . ?
C70 C69 C68 122.7(16) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 C83 120.2(15) . . ?
C81 C82 H82 119.9 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.4(14) . . ?
C48 C49 H49 119.8 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.4(16) . . ?
C69 C68 H68 119.8 . . ?
C53 C52 H52 119.5 . . ?
C51 C52 C53 121.0(14) . . ?
C51 C52 H52 119.5 . . ?
N6 C62 C61 114.5(12) . . ?
N6 C62 C63 118.0(14) . . ?
C63 C62 C61 127.5(14) . . ?
C64 C65 H65 120.7 . . ?
C64 C65 C66 118.5(14) . . ?
C66 C65 H65 120.7 . . ?
N8 C84 C83 114.9(13) . . ?
N8 C84 C85 117.9(14) . . ?
C85 C84 C83 127.2(14) . . ?
N5 C51 C50 113.6(12) . . ?
N5 C51 C52 119.9(13) . . ?
C52 C51 C50 126.4(12) . . ?
C55 C54 H54 120.8 . . ?
C53 C54 C55 118.4(13) . . ?
C53 C54 H54 120.8 . . ?
C64 C63 C62 120.9(15) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
N6 C66 C65 122.2(15) . . ?
N6 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
C69 C70 H70 121.2 . . ?
C69 C70 C71 117.7(15) . . ?
C71 C70 H70 121.2 . . ?
C72 C71 H71 119.5 . . ?
C70 C71 C72 121.0(16) . . ?
C70 C71 H71 119.5 . . ?
C88 C87 H87 120.9 . . ?
C86 C87 C88 118.1(16) . . ?
C86 C87 H87 120.9 . . ?
C84 C85 H85 119.4 . . ?
C86 C85 C84 121.2(16) . . ?
C86 C85 H85 119.4 . . ?
C87 C86 H86 120.2 . . ?
C85 C86 C87 119.7(16) . . ?
C85 C86 H86 120.2 . . ?

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
Rh2 N4 C40 C39 -5.6(17) . . . . ?
Rh2 N4 C40 C41 177.5(11) . . . . ?
Rh2 N4 C44 C43 -179.5(11) . . . . ?
Rh2 N3 C33 C32 -179.6(10) . . . . ?
Rh2 N3 C29 C30 176.1(11) . . . . ?
Rh2 N3 C29 C28 -6.3(16) . . . . ?
Rh2 C23 C24 C25 -179.5(11) . . . . ?
Rh2 C23 C28 C29 1.2(17) . . . . ?
Rh2 C23 C28 C27 178.7(12) . . . . ?
Rh2 C34 C35 C36 -179.6(11) . . . . ?
Rh1 N1 C7 C6 -5.1(15) . . . . ?
Rh1 N1 C7 C8 178.7(11) . . . . ?
Rh1 N1 C11 C10 -179.9(11) . . . . ?
Rh1 N2 C18 C17 -10.8(15) . . . . ?
Rh1 N2 C18 C19 173.2(11) . . . . ?
Rh1 N2 C22 C21 -175.9(11) . . . . ?
Rh1 C1 C6 C7 6.6(16) . . . . ?
Rh1 C1 C6 C5 -177.1(11) . . . . ?
Rh1 C1 C2 C3 178.5(11) . . . . ?
N4 C40 C41 C42 2(2) . . . . ?
N3 C33 C32 C31 3(2) . . . . ?
N3 C29 C30 C31 4(2) . . . . ?
N3 C29 C28 C23 3(2) . . . . ?
N3 C29 C28 C27 -173.8(15) . . . . ?
N1 C11 C10 C9 -1(2) . . . . ?
N2 C18 C19 C20 2(2) . . . . ?
N2 C22 C21 C20 4(2) . . . . ?
C23 C28 C27 C26 0(2) . . . . ?
C33 N3 C29 C30 -5(2) . . . . ?
C33 N3 C29 C28 172.2(13) . . . . ?
C33 C32 C31 C30 -5(2) . . . . ?
C39 C34 C35 C36 -2(2) . . . . ?
C39 C40 C41 C42 -174.1(16) . . . . ?
C42 C43 C44 N4 1(2) . . . . ?
C34 C39 C40 N4 1.6(19) . . . . ?
C34 C39 C40 C41 178.2(15) . . . . ?
C34 C39 C38 C37 -2(2) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C29 N3 C33 C32 2(2) . . . . ?
C29 C30 C31 C32 2(3) . . . . ?
C29 C28 C27 C26 177.1(15) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C30 C29 C28 C23 -179.1(15) . . . . ?
C30 C29 C28 C27 4(3) . . . . ?
C24 C23 C28 C29 -177.4(13) . . . . ?
C24 C23 C28 C27 0(2) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C28 C23 C24 C25 -1(2) . . . . ?
C28 C29 C30 C31 -173.8(15) . . . . ?
C28 C27 C26 C25 1(3) . . . . ?
C43 C42 C41 C40 1(3) . . . . ?
C40 N4 C44 C43 2(2) . . . . ?
C40 C39 C34 Rh2 3.5(17) . . . . ?
C40 C39 C34 C35 -174.3(13) . . . . ?
C40 C39 C38 C37 175.2(14) . . . . ?
C41 C42 C43 C44 -2(2) . . . . ?
C38 C39 C34 Rh2 -179.3(12) . . . . ?
C38 C39 C34 C35 3(2) . . . . ?
C38 C39 C40 N4 -175.6(15) . . . . ?
C38 C39 C40 C41 1(3) . . . . ?
C38 C37 C36 C35 1(2) . . . . ?
C17 C18 C19 C20 -173.3(15) . . . . ?
C17 C16 C15 C14 2(2) . . . . ?
C1 C6 C7 N1 -0.9(19) . . . . ?
C1 C6 C7 C8 175.0(14) . . . . ?
C1 C6 C5 C4 -1(2) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C26 C25 C24 C23 2(2) . . . . ?
C12 C17 C18 N2 5.0(18) . . . . ?
C12 C17 C18 C19 -179.5(14) . . . . ?
C12 C17 C16 C15 -4(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C18 N2 C22 C21 2(2) . . . . ?
C18 C17 C12 Rh1 3.6(16) . . . . ?
C18 C17 C12 C13 -174.3(12) . . . . ?
C18 C17 C16 C15 174.8(14) . . . . ?
C22 N2 C18 C17 171.2(13) . . . . ?
C22 N2 C18 C19 -5(2) . . . . ?
C6 C1 C2 C3 -1(2) . . . . ?
C6 C5 C4 C3 -2(2) . . . . ?
C7 N1 C11 C10 2(2) . . . . ?
C7 C6 C5 C4 174.8(14) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C16 C17 C12 Rh1 -177.2(11) . . . . ?
C16 C17 C12 C13 5(2) . . . . ?
C16 C17 C18 N2 -174.2(14) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C44 N4 C40 C39 173.5(13) . . . . ?
C44 N4 C40 C41 -3(2) . . . . ?
C11 N1 C7 C6 173.1(12) . . . . ?
C11 N1 C7 C8 -3(2) . . . . ?
C11 C10 C9 C8 0(2) . . . . ?
C5 C6 C7 N1 -177.2(13) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C5 C4 C3 C2 3(2) . . . . ?
C2 C1 C6 C7 -173.5(14) . . . . ?
C2 C1 C6 C5 3(2) . . . . ?
C9 C8 C7 N1 3(2) . . . . ?
C9 C8 C7 C6 -173.0(15) . . . . ?
C21 C20 C19 C18 4(3) . . . . ?
C14 C13 C12 Rh1 179.4(11) . . . . ?
C14 C13 C12 C17 -3(2) . . . . ?
C19 C20 C21 C22 -6(3) . . . . ?
Rh3 N6 C62 C61 -6.4(15) . . . . ?
Rh3 N6 C62 C63 176.1(11) . . . . ?
Rh3 N6 C66 C65 -178.6(10) . . . . ?
Rh3 N5 C55 C54 -175.1(11) . . . . ?
Rh3 N5 C51 C50 -9.4(15) . . . . ?
Rh3 N5 C51 C52 173.2(11) . . . . ?
Rh3 C56 C61 C60 -178.6(11) . . . . ?
Rh3 C56 C61 C62 6.9(16) . . . . ?
Rh3 C56 C57 C58 177.1(11) . . . . ?
Rh3 C45 C50 C49 -177.3(11) . . . . ?
Rh3 C45 C50 C51 5.5(16) . . . . ?
Rh4 N8 C88 C87 -178.0(11) . . . . ?
Rh4 N8 C84 C83 -6.9(15) . . . . ?
Rh4 N8 C84 C85 174.4(11) . . . . ?
Rh4 N7 C77 C76 178.2(11) . . . . ?
Rh4 N7 C73 C74 -179.8(11) . . . . ?
Rh4 N7 C73 C72 -3.3(15) . . . . ?
Rh4 C67 C72 C73 4.0(17) . . . . ?
Rh4 C67 C72 C71 -179.1(12) . . . . ?
Rh4 C67 C68 C69 178.1(12) . . . . ?
Rh4 C78 C79 C80 -179.5(10) . . . . ?
N6 C62 C63 C64 3(2) . . . . ?
N5 C55 C54 C53 0(2) . . . . ?
N8 C88 C87 C86 2(2) . . . . ?
N8 C84 C85 C86 5(2) . . . . ?
C74 C75 C76 C77 -1(3) . . . . ?
N7 C77 C76 C75 1(2) . . . . ?
C83 C78 C79 C80 0(2) . . . . ?
C83 C84 C85 C86 -173.3(15) . . . . ?
C67 C72 C73 C74 175.9(15) . . . . ?
C67 C72 C73 N7 -0.4(19) . . . . ?
C67 C72 C71 C70 0(2) . . . . ?
C56 C61 C60 C59 0(2) . . . . ?
C56 C61 C62 N6 -0.1(18) . . . . ?
C56 C61 C62 C63 177.1(14) . . . . ?
C78 C83 C82 C81 -2(2) . . . . ?
C78 C83 C84 N8 1.3(19) . . . . ?
C78 C83 C84 C85 179.8(14) . . . . ?
C55 N5 C51 C50 172.3(12) . . . . ?
C55 N5 C51 C52 -5(2) . . . . ?
C80 C81 C82 C83 1(2) . . . . ?
C64 C65 C66 N6 2(2) . . . . ?
C46 C45 C50 C49 3(2) . . . . ?
C46 C45 C50 C51 -174.0(13) . . . . ?
C46 C47 C48 C49 1(2) . . . . ?
C45 C46 C47 C48 2(2) . . . . ?
C45 C50 C49 C48 0(2) . . . . ?
C45 C50 C51 N5 2.7(18) . . . . ?
C45 C50 C51 C52 179.8(14) . . . . ?
C61 C56 C57 C58 -3(2) . . . . ?
C61 C60 C59 C58 0(2) . . . . ?
C61 C62 C63 C64 -174.1(14) . . . . ?
C72 C67 C68 C69 -4(2) . . . . ?
C88 N8 C84 C83 171.0(13) . . . . ?
C88 N8 C84 C85 -8(2) . . . . ?
C88 C87 C86 C85 -4(3) . . . . ?
C79 C80 C81 C82 0(2) . . . . ?
C75 C74 C73 N7 2(2) . . . . ?
C75 C74 C73 C72 -174.5(16) . . . . ?
C77 N7 C73 C74 -1(2) . . . . ?
C77 N7 C73 C72 175.5(13) . . . . ?
C81 C80 C79 C78 -1(2) . . . . ?
C60 C61 C62 N6 -174.4(13) . . . . ?
C60 C61 C62 C63 3(2) . . . . ?
C57 C56 C61 C60 2(2) . . . . ?
C57 C56 C61 C62 -172.7(12) . . . . ?
C57 C58 C59 C60 -2(2) . . . . ?
C73 C74 C75 C76 -1(3) . . . . ?
C73 N7 C77 C76 0(2) . . . . ?
C73 C72 C71 C70 176.4(15) . . . . ?
C59 C58 C57 C56 3(2) . . . . ?
C47 C46 C45 Rh3 176.6(12) . . . . ?
C47 C46 C45 C50 -4(2) . . . . ?
C47 C48 C49 C50 -2(2) . . . . ?
C53 C52 C51 N5 4(2) . . . . ?
C53 C52 C51 C50 -172.9(14) . . . . ?
C69 C70 C71 C72 -1(2) . . . . ?
C82 C83 C78 Rh4 -179.2(11) . . . . ?
C82 C83 C78 C79 1(2) . . . . ?
C82 C83 C84 N8 -174.1(14) . . . . ?
C82 C83 C84 C85 4(2) . . . . ?
C49 C50 C51 N5 -174.3(14) . . . . ?
C49 C50 C51 C52 3(2) . . . . ?
C68 C67 C72 C73 -174.0(13) . . . . ?
C68 C67 C72 C71 3(2) . . . . ?
C68 C69 C70 C71 0(2) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C62 N6 C66 C65 1(2) . . . . ?
C62 C61 C60 C59 174.0(14) . . . . ?
C65 C64 C63 C62 0(2) . . . . ?
C84 N8 C88 C87 4(2) . . . . ?
C84 C83 C78 Rh4 5.1(16) . . . . ?
C84 C83 C78 C79 -174.2(13) . . . . ?
C84 C83 C82 C81 173.6(14) . . . . ?
C84 C85 C86 C87 1(3) . . . . ?
C51 N5 C55 C54 3(2) . . . . ?
C51 C50 C49 C48 176.8(14) . . . . ?
C54 C53 C52 C51 -1(2) . . . . ?
C63 C64 C65 C66 -2(2) . . . . ?
C66 N6 C62 C61 174.2(13) . . . . ?
C66 N6 C62 C63 -3(2) . . . . ?
C70 C69 C68 C67 3(3) . . . . ?
C71 C72 C73 C74 -1(2) . . . . ?
C71 C72 C73 N7 -177.2(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.44(8)
2 0.56(8)

####################################################################### 
# 
# 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_mk2b
_database_code_depnum_ccdc_archive 'CCDC 2093184'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2021-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H27 N2 O2 Rh, C0.5 H Cl'
_chemical_formula_sum            'C37.50 H28 Cl N2 O2 Rh'
_chemical_formula_weight         676.98
_chemical_melting_point          ?
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'
Rh Rh -1.1178 0.9187 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5699(2)
_cell_length_b                   11.7403(2)
_cell_length_c                   12.2502(2)
_cell_angle_alpha                92.2610(10)
_cell_angle_beta                 93.1600(10)
_cell_angle_gamma                104.3880(10)
_cell_volume                     1468.03(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0412 before and 0.0311 after correction. The Ratio of minimum to maximum transmission is 0.9061. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             690
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18790
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.516
_diffrn_reflns_theta_min         2.323
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8143
_reflns_number_total             8818
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.576
_refine_diff_density_min         -1.711
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+1.7410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0736
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1_$1-C38_$1 \\sim Cl1-C38_$1
 with sigma of 0.003
3. Others
 Fixed Sof: C38(0.5) H38A(0.5) H38B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
4.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C2(H2), C37(H37), C13(H13), C30(H30), C24(H24), C14(H14), C33(H33),
 C27(H27), C36(H36), C11(H11), C3(H3), C10(H10), C22(H22), C19(H19), C8(H8),
 C34(H34), C15(H15), C4(H4), C35(H35), C16(H16), C25(H25), C5(H5), C9(H9),
 C20(H20), C26(H26), C21(H21)
;
_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
Rh1 Rh 0.26184(2) 0.50002(2) 0.26727(2) 0.01116(4) Uani 1 1 d . . . . .
Cl1 Cl 0.40715(9) 0.03108(7) -0.08015(6) 0.0591(2) Uani 1 1 d D . . . .
O1 O 0.44049(12) 0.63783(11) 0.30444(10) 0.0153(2) Uani 1 1 d . . . . .
O2 O 0.15999(12) 0.63582(11) 0.24717(10) 0.0154(2) Uani 1 1 d . . . . .
N1 N 0.29767(14) 0.48862(12) 0.10630(12) 0.0143(3) Uani 1 1 d . . . . .
N2 N 0.21971(14) 0.48795(12) 0.42685(12) 0.0142(3) Uani 1 1 d . . . . .
C1 C 0.34902(16) 0.36945(14) 0.27208(14) 0.0139(3) Uani 1 1 d . . . . .
C12 C 0.09380(16) 0.37916(14) 0.24761(14) 0.0146(3) Uani 1 1 d . . . . .
C32 C 0.57576(16) 0.82786(15) 0.34980(14) 0.0145(3) Uani 1 1 d . . . . .
C31 C 0.44690(16) 0.74726(15) 0.30780(14) 0.0144(3) Uani 1 1 d . . . . .
C17 C 0.03478(17) 0.34736(15) 0.34630(15) 0.0157(3) Uani 1 1 d . . . . .
C18 C 0.10669(17) 0.40859(15) 0.44605(14) 0.0150(3) Uani 1 1 d . . . . .
C23 C 0.15130(19) 0.94251(16) 0.24873(17) 0.0221(4) Uani 1 1 d . . . . .
H23 H 0.2254 0.9772 0.2972 0.026 Uiso 1 1 calc R U . . .
C29 C 0.21303(17) 0.74569(15) 0.24971(13) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.37668(18) 0.30850(15) 0.36257(15) 0.0173(3) Uani 1 1 d . . . . .
H2 H 0.3526 0.3295 0.4327 0.021 Uiso 1 1 calc R U . . .
C28 C 0.12467(17) 0.82233(15) 0.21629(14) 0.0159(3) Uani 1 1 d . . . . .
C37 C 0.58354(17) 0.94072(15) 0.39619(15) 0.0171(3) Uani 1 1 d . . . . .
H37 H 0.5068 0.9689 0.3976 0.020 Uiso 1 1 calc R U . . .
C7 C 0.35369(17) 0.40037(15) 0.07689(14) 0.0152(3) Uani 1 1 d . . . . .
C13 C 0.02629(18) 0.32743(15) 0.14954(15) 0.0179(3) Uani 1 1 d . . . . .
H13 H 0.0637 0.3476 0.0820 0.021 Uiso 1 1 calc R U . . .
C6 C 0.38559(17) 0.33414(15) 0.16901(14) 0.0157(3) Uani 1 1 d . . . . .
C30 C 0.34554(17) 0.80043(15) 0.27711(16) 0.0187(3) Uani 1 1 d . . . . .
H30 H 0.3699 0.8838 0.2747 0.022 Uiso 1 1 calc R U . . .
C24 C 0.0701(2) 1.01082(17) 0.21054(19) 0.0266(4) Uani 1 1 d . . . . .
H24 H 0.0888 1.0920 0.2329 0.032 Uiso 1 1 calc R U . . .
C14 C -0.09522(18) 0.24664(16) 0.14970(17) 0.0219(4) Uani 1 1 d . . . . .
H14 H -0.1403 0.2132 0.0822 0.026 Uiso 1 1 calc R U . . .
C33 C 0.69000(18) 0.78899(16) 0.34859(16) 0.0203(3) Uani 1 1 d . . . . .
H33 H 0.6862 0.7119 0.3195 0.024 Uiso 1 1 calc R U . . .
C27 C 0.01314(18) 0.77277(16) 0.14760(16) 0.0197(3) Uani 1 1 d . . . . .
H27 H -0.0082 0.6909 0.1274 0.024 Uiso 1 1 calc R U . . .
C36 C 0.70196(18) 1.01147(16) 0.43992(16) 0.0203(3) Uani 1 1 d . . . . .
H36 H 0.7054 1.0869 0.4729 0.024 Uiso 1 1 calc R U . . .
C11 C 0.26440(18) 0.55641(16) 0.02907(14) 0.0176(3) Uani 1 1 d . . . . .
H11 H 0.2242 0.6170 0.0504 0.021 Uiso 1 1 calc R U . . .
C3 C 0.43904(19) 0.21751(16) 0.35153(16) 0.0198(3) Uani 1 1 d . . . . .
H3 H 0.4572 0.1776 0.4142 0.024 Uiso 1 1 calc R U . . .
C10 C 0.2865(2) 0.54115(17) -0.07969(15) 0.0210(4) Uani 1 1 d . . . . .
H10 H 0.2622 0.5904 -0.1324 0.025 Uiso 1 1 calc R U . . .
C22 C 0.29718(18) 0.54915(15) 0.51121(14) 0.0174(3) Uani 1 1 d . . . . .
H22 H 0.3770 0.6029 0.4966 0.021 Uiso 1 1 calc R U . . .
C19 C 0.06865(18) 0.39336(16) 0.55309(15) 0.0195(3) Uani 1 1 d . . . . .
H19 H -0.0111 0.3387 0.5664 0.023 Uiso 1 1 calc R U . . .
C8 C 0.37743(19) 0.38057(16) -0.03255(15) 0.0188(3) Uani 1 1 d . . . . .
H8 H 0.4155 0.3182 -0.0529 0.023 Uiso 1 1 calc R U . . .
C34 C 0.80920(19) 0.86147(18) 0.38940(19) 0.0253(4) Uani 1 1 d . . . . .
H34 H 0.8868 0.8349 0.3856 0.030 Uiso 1 1 calc R U . . .
C15 C -0.15116(18) 0.21458(17) 0.24762(18) 0.0237(4) Uani 1 1 d . . . . .
H15 H -0.2331 0.1582 0.2472 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4749(2) 0.18458(17) 0.24974(17) 0.0222(4) Uani 1 1 d . . . . .
H4 H 0.5172 0.1224 0.2427 0.027 Uiso 1 1 calc R U . . .
C35 C 0.81540(19) 0.97296(17) 0.43589(18) 0.0240(4) Uani 1 1 d . . . . .
H35 H 0.8968 1.0223 0.4646 0.029 Uiso 1 1 calc R U . . .
C16 C -0.08650(18) 0.26539(16) 0.34581(17) 0.0213(4) Uani 1 1 d . . . . .
H16 H -0.1247 0.2445 0.4129 0.026 Uiso 1 1 calc R U . . .
C25 C -0.0382(2) 0.96095(18) 0.13979(19) 0.0274(4) Uani 1 1 d . . . . .
H25 H -0.0927 1.0082 0.1127 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4484(2) 0.24327(16) 0.15854(16) 0.0212(4) Uani 1 1 d . . . . .
H5 H 0.4730 0.2215 0.0888 0.025 Uiso 1 1 calc R U . . .
C9 C 0.34526(19) 0.45214(17) -0.11097(15) 0.0209(4) Uani 1 1 d . . . . .
H9 H 0.3630 0.4407 -0.1852 0.025 Uiso 1 1 calc R U . . .
C20 C 0.1468(2) 0.45760(17) 0.63935(15) 0.0210(4) Uani 1 1 d . . . . .
H20 H 0.1209 0.4483 0.7122 0.025 Uiso 1 1 calc R U . . .
C26 C -0.0669(2) 0.84173(18) 0.10854(18) 0.0258(4) Uani 1 1 d . . . . .
H26 H -0.1414 0.8074 0.0604 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2642(2) 0.53631(17) 0.61860(15) 0.0210(4) Uani 1 1 d . . . . .
H21 H 0.3205 0.5802 0.6770 0.025 Uiso 1 1 calc R U . . .
C38 C 0.4207(4) -0.0443(4) 0.0424(3) 0.0437(13) Uani 0.5 1 d . . P . .
H38A H 0.3738 -0.1284 0.0303 0.052 Uiso 0.5 1 calc R U P . .
H38B H 0.3806 -0.0095 0.1023 0.052 Uiso 0.5 1 calc R U P . .


_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 O1 2.1725(12) . ?
Rh1 O2 2.1485(12) . ?
Rh1 N1 2.0339(14) . ?
Rh1 N2 2.0313(14) . ?
Rh1 C1 1.9763(17) . ?
Rh1 C12 1.9747(17) . ?
Cl1 C38 1.819(3) 2_655 ?
Cl1 C38 1.789(3) . ?
O1 C31 1.268(2) . ?
O2 C29 1.271(2) . ?
N1 C7 1.361(2) . ?
N1 C11 1.347(2) . ?
N2 C18 1.359(2) . ?
N2 C22 1.346(2) . ?
C1 C2 1.399(2) . ?
C1 C6 1.417(2) . ?
C12 C17 1.412(2) . ?
C12 C13 1.398(2) . ?
C32 C31 1.503(2) . ?
C32 C37 1.402(2) . ?
C32 C33 1.394(2) . ?
C31 C30 1.409(2) . ?
C17 C18 1.464(2) . ?
C17 C16 1.398(2) . ?
C18 C19 1.398(2) . ?
C23 H23 0.9500 . ?
C23 C28 1.405(2) . ?
C23 C24 1.388(3) . ?
C29 C28 1.501(2) . ?
C29 C30 1.404(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(2) . ?
C28 C27 1.396(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.385(2) . ?
C7 C6 1.466(2) . ?
C7 C8 1.398(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(3) . ?
C6 C5 1.395(2) . ?
C30 H30 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.388(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.393(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.384(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C35 H35 0.9500 . ?
C16 H16 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.390(3) . ?
C5 H5 0.9500 . ?
C9 H9 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.394(3) . ?
C26 H26 0.9500 . ?
C21 H21 0.9500 . ?
C38 Cl1 1.819(3) 2_655 ?
C38 H38A 0.9900 . ?
C38 H38B 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
O2 Rh1 O1 88.05(5) . . ?
N1 Rh1 O1 92.14(5) . . ?
N1 Rh1 O2 94.07(5) . . ?
N2 Rh1 O1 93.24(5) . . ?
N2 Rh1 O2 91.36(5) . . ?
N2 Rh1 N1 172.48(6) . . ?
C1 Rh1 O1 94.95(6) . . ?
C1 Rh1 O2 174.74(6) . . ?
C1 Rh1 N1 81.52(6) . . ?
C1 Rh1 N2 92.78(6) . . ?
C12 Rh1 O1 174.33(6) . . ?
C12 Rh1 O2 90.05(6) . . ?
C12 Rh1 N1 93.32(7) . . ?
C12 Rh1 N2 81.47(7) . . ?
C12 Rh1 C1 87.37(7) . . ?
C38 Cl1 C38 70.9(3) . 2_655 ?
C31 O1 Rh1 124.57(11) . . ?
C29 O2 Rh1 125.58(11) . . ?
C7 N1 Rh1 115.23(11) . . ?
C11 N1 Rh1 125.16(12) . . ?
C11 N1 C7 119.51(15) . . ?
C18 N2 Rh1 115.46(12) . . ?
C22 N2 Rh1 124.54(12) . . ?
C22 N2 C18 119.96(15) . . ?
C2 C1 Rh1 128.42(13) . . ?
C2 C1 C6 117.39(15) . . ?
C6 C1 Rh1 114.18(12) . . ?
C17 C12 Rh1 114.04(13) . . ?
C13 C12 Rh1 127.99(13) . . ?
C13 C12 C17 117.90(16) . . ?
C37 C32 C31 121.37(15) . . ?
C33 C32 C31 120.16(15) . . ?
C33 C32 C37 118.38(16) . . ?
O1 C31 C32 116.34(15) . . ?
O1 C31 C30 126.66(16) . . ?
C30 C31 C32 116.99(15) . . ?
C12 C17 C18 115.56(15) . . ?
C16 C17 C12 120.93(17) . . ?
C16 C17 C18 123.48(16) . . ?
N2 C18 C17 113.46(15) . . ?
N2 C18 C19 120.04(16) . . ?
C19 C18 C17 126.49(16) . . ?
C28 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C28 120.45(18) . . ?
O2 C29 C28 115.87(15) . . ?
O2 C29 C30 126.28(16) . . ?
C30 C29 C28 117.82(15) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.09(16) . . ?
C3 C2 H2 119.5 . . ?
C23 C28 C29 122.84(16) . . ?
C27 C28 C23 118.60(16) . . ?
C27 C28 C29 118.54(15) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.67(17) . . ?
C36 C37 H37 119.7 . . ?
N1 C7 C6 113.78(15) . . ?
N1 C7 C8 120.36(16) . . ?
C8 C7 C6 125.85(16) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.81(18) . . ?
C14 C13 H13 119.6 . . ?
C1 C6 C7 115.17(15) . . ?
C5 C6 C1 121.24(16) . . ?
C5 C6 C7 123.58(16) . . ?
C31 C30 H30 115.9 . . ?
C29 C30 C31 128.13(16) . . ?
C29 C30 H30 115.9 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.20(18) . . ?
C25 C24 H24 119.9 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.68(18) . . ?
C15 C14 H14 119.7 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.81(17) . . ?
C34 C33 H33 119.6 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.71(17) . . ?
C26 C27 H27 119.6 . . ?
C37 C36 H36 119.8 . . ?
C37 C36 C35 120.41(17) . . ?
C35 C36 H36 119.8 . . ?
N1 C11 H11 118.8 . . ?
N1 C11 C10 122.43(17) . . ?
C10 C11 H11 118.8 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.68(17) . . ?
C4 C3 H3 119.7 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.78(17) . . ?
C9 C10 H10 120.6 . . ?
N2 C22 H22 119.0 . . ?
N2 C22 C21 122.05(17) . . ?
C21 C22 H22 119.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.99(17) . . ?
C20 C19 H19 120.0 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.71(17) . . ?
C9 C8 H8 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.20(18) . . ?
C35 C34 H34 119.9 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.52(17) . . ?
C16 C15 H15 120.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.48(17) . . ?
C5 C4 H4 120.3 . . ?
C36 C35 C34 119.49(17) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.15(18) . . ?
C15 C16 H16 119.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.92(18) . . ?
C26 C25 H25 120.0 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.12(17) . . ?
C4 C5 H5 119.9 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.19(17) . . ?
C8 C9 H9 120.4 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.29(17) . . ?
C21 C20 H20 120.4 . . ?
C27 C26 C25 120.07(18) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C22 C21 C20 118.63(18) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
Cl1 C38 Cl1 109.1(3) . 2_655 ?
Cl1 C38 H38A 109.9 2_655 . ?
Cl1 C38 H38A 109.9 . . ?
Cl1 C38 H38B 109.9 . . ?
Cl1 C38 H38B 109.9 2_655 . ?
H38A C38 H38B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O1 C31 C32 171.98(10) . . . . ?
Rh1 O1 C31 C30 -7.5(2) . . . . ?
Rh1 O2 C29 C28 170.79(11) . . . . ?
Rh1 O2 C29 C30 -7.0(2) . . . . ?
Rh1 N1 C7 C6 -3.69(19) . . . . ?
Rh1 N1 C7 C8 177.09(13) . . . . ?
Rh1 N1 C11 C10 -177.23(14) . . . . ?
Rh1 N2 C18 C17 -0.92(18) . . . . ?
Rh1 N2 C18 C19 179.96(12) . . . . ?
Rh1 N2 C22 C21 -179.19(13) . . . . ?
Rh1 C1 C2 C3 179.80(14) . . . . ?
Rh1 C1 C6 C7 0.4(2) . . . . ?
Rh1 C1 C6 C5 179.86(14) . . . . ?
Rh1 C12 C17 C18 0.14(19) . . . . ?
Rh1 C12 C17 C16 178.11(13) . . . . ?
Rh1 C12 C13 C14 -177.02(13) . . . . ?
O1 C31 C30 C29 8.7(3) . . . . ?
O2 C29 C28 C23 157.42(17) . . . . ?
O2 C29 C28 C27 -24.4(2) . . . . ?
O2 C29 C30 C31 -0.4(3) . . . . ?
N1 C7 C6 C1 2.2(2) . . . . ?
N1 C7 C6 C5 -177.26(17) . . . . ?
N1 C7 C8 C9 0.8(3) . . . . ?
N1 C11 C10 C9 0.1(3) . . . . ?
N2 C18 C19 C20 -1.0(3) . . . . ?
N2 C22 C21 C20 -0.2(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C6 C5 C4 0.7(3) . . . . ?
C12 C17 C18 N2 0.5(2) . . . . ?
C12 C17 C18 C19 179.57(16) . . . . ?
C12 C17 C16 C15 -0.5(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C32 C31 C30 C29 -170.73(17) . . . . ?
C32 C37 C36 C35 1.7(3) . . . . ?
C32 C33 C34 C35 2.3(3) . . . . ?
C31 C32 C37 C36 176.46(16) . . . . ?
C31 C32 C33 C34 -178.51(18) . . . . ?
C17 C12 C13 C14 -0.3(3) . . . . ?
C17 C18 C19 C20 -179.97(17) . . . . ?
C18 N2 C22 C21 -1.6(3) . . . . ?
C18 C17 C16 C15 177.36(17) . . . . ?
C18 C19 C20 C21 -0.8(3) . . . . ?
C23 C28 C27 C26 2.6(3) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
C29 C28 C27 C26 -175.69(18) . . . . ?
C2 C1 C6 C7 179.66(15) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C28 C23 C24 C25 -0.1(3) . . . . ?
C28 C29 C30 C31 -178.17(17) . . . . ?
C28 C27 C26 C25 -1.5(3) . . . . ?
C37 C32 C31 O1 -155.49(16) . . . . ?
C37 C32 C31 C30 24.0(2) . . . . ?
C37 C32 C33 C34 -1.8(3) . . . . ?
C37 C36 C35 C34 -1.3(3) . . . . ?
C7 N1 C11 C10 -0.9(3) . . . . ?
C7 C6 C5 C4 -179.85(18) . . . . ?
C7 C8 C9 C10 -1.6(3) . . . . ?
C13 C12 C17 C18 -177.06(15) . . . . ?
C13 C12 C17 C16 0.9(2) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
C6 C7 C8 C9 -178.29(17) . . . . ?
C30 C29 C28 C23 -24.6(3) . . . . ?
C30 C29 C28 C27 153.65(18) . . . . ?
C24 C23 C28 C29 176.40(18) . . . . ?
C24 C23 C28 C27 -1.8(3) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C33 C32 C31 O1 21.1(2) . . . . ?
C33 C32 C31 C30 -159.43(17) . . . . ?
C33 C32 C37 C36 -0.2(3) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C11 N1 C7 C6 179.65(15) . . . . ?
C11 N1 C7 C8 0.4(3) . . . . ?
C11 C10 C9 C8 1.1(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C22 N2 C18 C17 -178.72(15) . . . . ?
C22 N2 C18 C19 2.2(2) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C8 C7 C6 C1 -178.64(17) . . . . ?
C8 C7 C6 C5 1.9(3) . . . . ?
C16 C17 C18 N2 -177.40(16) . . . . ?
C16 C17 C18 C19 1.7(3) . . . . ?
C38 Cl1 C38 Cl1 0.000(0) 2_655 . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, hexane'
####################################################################### 
# 
# 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_mk42
_database_code_depnum_ccdc_archive 'CCDC 2093186'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2021-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H22 F3 N2 O2 Rh'
_chemical_formula_sum            'C32 H22 F3 N2 O2 Rh'
_chemical_formula_weight         626.42
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4135(4)
_cell_length_b                   11.8344(4)
_cell_length_c                   13.4479(5)
_cell_angle_alpha                70.7650(10)
_cell_angle_beta                 72.2520(10)
_cell_angle_gamma                67.1520(10)
_cell_volume                     1547.45(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0652 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.9081.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38065
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.552
_diffrn_reflns_theta_min         1.924
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8052
_reflns_number_total             9430
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.618
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         9430
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.046
_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)+(0.0577P)²+2.1870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1273
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F1-F3
 2.2 with sigma of 0.02
 F2-F3
 2.2 with sigma of 0.02
 F4-F6
 2.2 with sigma of 0.02
 F4-C23 \\sim F1-C23 \\sim F5-C23 \\sim F2-C23 \\sim F3-C23 \\sim F6-C23
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C27) = Uanis(C32) = Uanis(C36) = Uanis(C31) = Uanis(C35) = Uanis(C30) =
Uanis(C34) = Uanis(C29) = Uanis(C33) = Uanis(C28)
Uanis(F1) = Uanis(F4) = Uanis(F3) = Uanis(F6) = Uanis(F2) = Uanis(F5)
4. Others
 Fixed Sof: F6(0.5) F4(0.5) F5(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5)
 C35(0.5) H35(0.5) C36(0.5) H36(0.5) H32(0.5) H32A(0.5) C31(0.5) H31(0.5)
 C30(0.5) H30(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5) F3(0.5) F2(0.5) F1(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C8(H8), C9(H9), C5(H5), C10(H10), C13(H13), C11(H11), C33(H33),
 C34(H34), C35(H35), C36(H36), C32(H32), C32(H32A), C2(H2), C4(H4), C31(H31),
 C14(H14), C16(H16), C30(H30), C22(H22), C19(H19), C3(H3), C15(H15), C20(H20),
 C28(H28), C21(H21), C29(H29)
5.b Fitted hexagon refined as free rotating group:
 C27(C33,C34,C35,C36,C32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Rh1 Rh 0.27755(2) 0.61976(2) 0.29912(2) 0.02929(7) Uani 1 1 d . . . . .
O2 O 0.35795(18) 0.73918(18) 0.33178(17) 0.0316(4) Uani 1 1 d . . . . .
O1 O 0.09168(19) 0.76785(19) 0.32011(18) 0.0353(4) Uani 1 1 d . . . . .
F6 F -0.1372(5) 0.9242(7) 0.4219(4) 0.0542(5) Uani 0.5 1 d D . P A 2
N1 N 0.2370(2) 0.5256(2) 0.45463(19) 0.0295(4) Uani 1 1 d . . . . .
N2 N 0.3278(3) 0.6950(3) 0.1389(2) 0.0408(6) Uani 1 1 d . . . . .
F4 F -0.1067(4) 0.9604(4) 0.2538(3) 0.0542(5) Uani 0.5 1 d D . P A 2
F5 F -0.0713(5) 1.0875(3) 0.3153(4) 0.0542(5) Uani 0.5 1 d D . P A 2
C1 C 0.1995(3) 0.5080(3) 0.2790(3) 0.0347(6) Uani 1 1 d . . . . .
C12 C 0.4522(3) 0.4954(3) 0.2699(3) 0.0348(6) Uani 1 1 d . . . . .
C26 C 0.3025(2) 0.8509(2) 0.3418(2) 0.0288(5) Uani 1 1 d . . . . .
C25 C 0.1679(3) 0.9182(3) 0.3436(3) 0.0389(7) Uani 1 1 d . . . . .
H25 H 0.136620 1.001525 0.353606 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1394(3) 0.3737(3) 0.5777(3) 0.0378(6) Uani 1 1 d . . . . .
H8 H 0.093164 0.316850 0.591078 0.045 Uiso 1 1 calc R U . . .
C6 C 0.1550(3) 0.4294(2) 0.3748(3) 0.0338(6) Uani 1 1 d . . . . .
C7 C 0.1758(2) 0.4403(2) 0.4726(2) 0.0313(5) Uani 1 1 d . . . . .
C24 C 0.0795(2) 0.8736(3) 0.3322(2) 0.0324(5) Uani 1 1 d . . . . .
C9 C 0.1702(3) 0.3904(3) 0.6613(3) 0.0422(7) Uani 1 1 d . . . . .
H9 H 0.145056 0.345574 0.732817 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5223(3) 0.5260(3) 0.1647(3) 0.0419(7) Uani 1 1 d . . . . .
C5 C 0.0932(3) 0.3479(3) 0.3742(3) 0.0421(7) Uani 1 1 d . . . . .
H5 H 0.063577 0.295111 0.439843 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4511(3) 0.6347(3) 0.0922(3) 0.0435(7) Uani 1 1 d . . . . .
C10 C 0.2386(3) 0.4732(3) 0.6412(3) 0.0412(7) Uani 1 1 d . . . . .
H10 H 0.264212 0.483166 0.697890 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5152(3) 0.3879(3) 0.3418(3) 0.0409(7) Uani 1 1 d . . . . .
H13 H 0.469619 0.363881 0.413125 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2684(3) 0.5405(3) 0.5369(3) 0.0348(6) Uani 1 1 d . . . . .
H11 H 0.312472 0.599382 0.522814 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3855(2) 0.91695(19) 0.3532(2) 0.0371(3) Uani 1 1 d G . . . .
C33 C 0.5101(2) 0.8456(2) 0.3709(3) 0.0371(3) Uani 0.5 1 d G . P B 1
H33 H 0.542149 0.757956 0.373036 0.045 Uiso 0.5 1 calc R U P B 1
C34 C 0.5877(2) 0.9025(3) 0.3855(4) 0.0371(3) Uani 0.5 1 d G . P B 1
H34 H 0.672802 0.853707 0.397585 0.045 Uiso 0.5 1 calc R U P B 1
C35 C 0.5407(3) 1.0307(4) 0.3824(4) 0.0371(3) Uani 0.5 1 d G . P B 1
H35 H 0.593790 1.069576 0.392334 0.045 Uiso 0.5 1 calc R U P B 1
C36 C 0.4162(3) 1.1021(2) 0.3647(4) 0.0371(3) Uani 0.5 1 d G . P B 1
H36 H 0.384123 1.189698 0.362535 0.045 Uiso 0.5 1 calc R U P B 1
C32 C 0.3386(2) 1.04518(19) 0.3501(2) 0.0371(3) Uani 1 1 d G . . B .
H32 H 0.253467 1.093950 0.337986 0.045 Uiso 0.5 1 calc R U P C 1
H32A H 0.250028 1.093055 0.348783 0.045 Uiso 0.5 1 calc R U P D 2
C2 C 0.1779(3) 0.5042(4) 0.1837(3) 0.0458(7) Uani 1 1 d . . . . .
H2 H 0.205578 0.557653 0.117718 0.055 Uiso 1 1 calc R U . . .
C4 C 0.0753(3) 0.3441(3) 0.2789(3) 0.0499(9) Uani 1 1 d . . . . .
H4 H 0.034891 0.287723 0.278346 0.060 Uiso 1 1 calc R U . . .
C31 C 0.4286(6) 1.1017(6) 0.3489(6) 0.0371(3) Uani 0.5 1 d . . P B 2
H31 H 0.398650 1.188223 0.350377 0.045 Uiso 0.5 1 calc R U P B 2
C14 C 0.6442(3) 0.3157(3) 0.3101(4) 0.0489(8) Uani 1 1 d . . . . .
H14 H 0.685051 0.243337 0.359940 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6524(4) 0.4527(4) 0.1342(3) 0.0542(9) Uani 1 1 d . . . . .
H16 H 0.699272 0.474777 0.063007 0.065 Uiso 1 1 calc R U . . .
C30 C 0.5579(6) 1.0343(6) 0.3457(6) 0.0371(3) Uani 0.5 1 d . . P B 2
H30 H 0.614974 1.072062 0.350814 0.045 Uiso 0.5 1 calc R U P B 2
C22 C 0.2492(4) 0.7924(4) 0.0810(3) 0.0530(8) Uani 1 1 d . . . . .
H22 H 0.163686 0.832859 0.115275 0.064 Uiso 1 1 calc R U . . .
C19 C 0.4949(5) 0.6773(5) -0.0186(3) 0.0635(11) Uani 1 1 d . . . . .
H19 H 0.580502 0.636605 -0.052587 0.076 Uiso 1 1 calc R U . . .
C23 C -0.0586(3) 0.9661(2) 0.3322(2) 0.0425(7) Uani 1 1 d D . . . .
C3 C 0.1163(4) 0.4228(4) 0.1843(3) 0.0522(9) Uani 1 1 d . . . . .
H3 H 0.102375 0.421490 0.118581 0.063 Uiso 1 1 calc R U . . .
C15 C 0.7119(3) 0.3487(4) 0.2077(4) 0.0556(10) Uani 1 1 d . . . . .
H15 H 0.799815 0.300051 0.187147 0.067 Uiso 1 1 calc R U . . .
C20 C 0.4140(5) 0.7770(5) -0.0770(3) 0.0679(12) Uani 1 1 d . . . . .
H20 H 0.443577 0.806386 -0.151893 0.082 Uiso 1 1 calc R U . . .
C28 C 0.5205(6) 0.8528(6) 0.3362(6) 0.0371(3) Uani 0.5 1 d . . P B 2
H28 H 0.553129 0.769676 0.325614 0.045 Uiso 0.5 1 calc R U P B 2
C21 C 0.2901(5) 0.8357(5) -0.0287(3) 0.0673(12) Uani 1 1 d . . . . .
H21 H 0.233206 0.904787 -0.069677 0.081 Uiso 1 1 calc R U . . .
C29 C 0.6049(6) 0.9108(6) 0.3351(6) 0.0371(3) Uani 0.5 1 d . . P B 2
H29 H 0.695320 0.866186 0.327038 0.045 Uiso 0.5 1 calc R U P B 2
F3 F -0.1502(5) 0.9232(7) 0.4058(4) 0.0542(5) Uani 0.5 1 d D . P A 1
F2 F -0.0800(5) 1.0729(3) 0.3617(4) 0.0542(5) Uani 0.5 1 d D . P A 1
F1 F -0.0877(4) 0.9972(4) 0.2356(3) 0.0542(5) Uani 0.5 1 d D . P A 1


_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 O2 2.1664(19) . ?
Rh1 O1 2.174(2) . ?
Rh1 N1 2.026(2) . ?
Rh1 N2 2.035(3) . ?
Rh1 C1 1.978(3) . ?
Rh1 C12 1.979(3) . ?
O2 C26 1.258(3) . ?
O1 C24 1.263(3) . ?
F6 C23 1.341(4) . ?
N1 C7 1.360(3) . ?
N1 C11 1.342(4) . ?
N2 C18 1.365(4) . ?
N2 C22 1.332(5) . ?
F4 C23 1.358(3) . ?
F5 C23 1.335(3) . ?
C1 C6 1.400(4) . ?
C1 C2 1.394(4) . ?
C12 C17 1.404(5) . ?
C12 C13 1.405(5) . ?
C26 C25 1.427(4) . ?
C26 C27 1.508(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.372(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.398(4) . ?
C8 C9 1.366(5) . ?
C6 C7 1.460(4) . ?
C6 C5 1.402(4) . ?
C24 C23 1.530(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(5) . ?
C17 C18 1.453(5) . ?
C17 C16 1.410(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.374(5) . ?
C18 C19 1.404(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(4) . ?
C11 H11 0.9500 . ?
C27 C33 1.3900 . ?
C27 C32 1.3900 . ?
C27 C28 1.412(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 H32A 0.9500 . ?
C32 C31 1.422(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.379(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.373(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.382(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.389(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.387(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.359(7) . ?
C23 F3 1.335(3) . ?
C23 F2 1.360(3) . ?
C23 F1 1.336(3) . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.370(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(8) . ?
C21 H21 0.9500 . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Rh1 O1 86.42(7) . . ?
N1 Rh1 O2 95.18(8) . . ?
N1 Rh1 O1 90.87(8) . . ?
N1 Rh1 N2 173.54(10) . . ?
N2 Rh1 O2 89.10(9) . . ?
N2 Rh1 O1 94.23(10) . . ?
C1 Rh1 O2 176.42(11) . . ?
C1 Rh1 O1 92.71(9) . . ?
C1 Rh1 N1 81.36(11) . . ?
C1 Rh1 N2 94.43(12) . . ?
C1 Rh1 C12 89.89(11) . . ?
C12 Rh1 O2 91.23(9) . . ?
C12 Rh1 O1 175.21(11) . . ?
C12 Rh1 N1 93.49(11) . . ?
C12 Rh1 N2 81.55(13) . . ?
C26 O2 Rh1 128.01(17) . . ?
C24 O1 Rh1 123.13(17) . . ?
C7 N1 Rh1 115.22(19) . . ?
C11 N1 Rh1 124.83(19) . . ?
C11 N1 C7 119.9(3) . . ?
C18 N2 Rh1 114.3(2) . . ?
C22 N2 Rh1 124.7(3) . . ?
C22 N2 C18 121.0(3) . . ?
C6 C1 Rh1 114.1(2) . . ?
C2 C1 Rh1 128.0(3) . . ?
C2 C1 C6 117.8(3) . . ?
C17 C12 Rh1 113.9(2) . . ?
C17 C12 C13 117.6(3) . . ?
C13 C12 Rh1 128.4(2) . . ?
O2 C26 C25 124.7(2) . . ?
O2 C26 C27 117.0(2) . . ?
C25 C26 C27 118.3(2) . . ?
C26 C25 H25 117.0 . . ?
C24 C25 C26 125.9(3) . . ?
C24 C25 H25 117.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.1(3) . . ?
C1 C6 C7 115.6(2) . . ?
C1 C6 C5 120.9(3) . . ?
C5 C6 C7 123.5(3) . . ?
N1 C7 C8 119.6(3) . . ?
N1 C7 C6 113.6(3) . . ?
C8 C7 C6 126.7(3) . . ?
O1 C24 C25 131.2(3) . . ?
O1 C24 C23 112.6(2) . . ?
C25 C24 C23 116.1(2) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C12 C17 C18 115.5(3) . . ?
C12 C17 C16 120.7(3) . . ?
C16 C17 C18 123.9(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
N2 C18 C17 114.4(3) . . ?
N2 C18 C19 119.0(4) . . ?
C19 C18 C17 126.5(4) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 H10 120.8 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
N1 C11 C10 122.2(3) . . ?
N1 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C33 C27 C26 118.44(18) . . ?
C33 C27 C32 120.0 . . ?
C32 C27 C26 121.53(18) . . ?
C32 C27 C28 120.2(3) . . ?
C28 C27 C26 115.9(3) . . ?
C27 C33 H33 120.0 . . ?
C34 C33 C27 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C32 C36 C35 120.0 . . ?
C32 C36 H36 120.0 . . ?
C27 C32 H32 120.0 . . ?
C27 C32 H32A 121.4 . . ?
C27 C32 C31 117.2(3) . . ?
C36 C32 C27 120.0 . . ?
C36 C32 H32 120.0 . . ?
C31 C32 H32A 121.4 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C3 C4 H4 120.2 . . ?
C32 C31 H31 119.2 . . ?
C30 C31 C32 121.6(5) . . ?
C30 C31 H31 119.2 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H16 119.9 . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C29 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
N2 C22 H22 119.5 . . ?
N2 C22 C21 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
F6 C23 F4 102.2(4) . . ?
F6 C23 C24 108.4(4) . . ?
F4 C23 C24 110.4(3) . . ?
F5 C23 F6 113.4(4) . . ?
F5 C23 F4 105.7(3) . . ?
F5 C23 C24 115.8(3) . . ?
F3 C23 C24 114.3(4) . . ?
F3 C23 F2 99.9(4) . . ?
F3 C23 F1 108.2(3) . . ?
F2 C23 C24 114.0(3) . . ?
F1 C23 C24 110.5(3) . . ?
F1 C23 F2 109.4(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.9(4) . . ?
C20 C21 H21 120.6 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.1(5) . . ?
C28 C29 H29 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O2 C26 C25 6.5(4) . . . . ?
Rh1 O2 C26 C27 -173.91(17) . . . . ?
Rh1 O1 C24 C25 -5.8(5) . . . . ?
Rh1 O1 C24 C23 173.34(17) . . . . ?
Rh1 N1 C7 C8 -177.68(19) . . . . ?
Rh1 N1 C7 C6 2.1(3) . . . . ?
Rh1 N1 C11 C10 -179.7(2) . . . . ?
Rh1 N2 C18 C17 1.6(3) . . . . ?
Rh1 N2 C18 C19 178.7(3) . . . . ?
Rh1 N2 C22 C21 -178.2(3) . . . . ?
Rh1 C1 C6 C7 -1.4(3) . . . . ?
Rh1 C1 C6 C5 177.8(2) . . . . ?
Rh1 C1 C2 C3 -177.2(3) . . . . ?
Rh1 C12 C17 C18 -6.5(3) . . . . ?
Rh1 C12 C17 C16 174.5(2) . . . . ?
Rh1 C12 C13 C14 -174.2(2) . . . . ?
O2 C26 C25 C24 -1.8(5) . . . . ?
O2 C26 C27 C33 -11.0(3) . . . . ?
O2 C26 C27 C32 171.2(2) . . . . ?
O2 C26 C27 C28 8.7(5) . . . . ?
O1 C24 C23 F6 68.6(4) . . . . ?
O1 C24 C23 F4 -42.6(4) . . . . ?
O1 C24 C23 F5 -162.6(3) . . . . ?
O1 C24 C23 F3 56.1(5) . . . . ?
O1 C24 C23 F2 170.2(3) . . . . ?
O1 C24 C23 F1 -66.2(3) . . . . ?
N2 C18 C19 C20 -0.1(6) . . . . ?
N2 C22 C21 C20 -0.5(6) . . . . ?
C1 C6 C7 N1 -0.5(3) . . . . ?
C1 C6 C7 C8 179.3(3) . . . . ?
C1 C6 C5 C4 -0.1(4) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C12 C17 C18 N2 3.1(4) . . . . ?
C12 C17 C18 C19 -173.7(3) . . . . ?
C12 C17 C16 C15 0.7(5) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C26 C25 C24 O1 1.6(6) . . . . ?
C26 C25 C24 C23 -177.5(3) . . . . ?
C26 C27 C33 C34 -177.8(3) . . . . ?
C26 C27 C32 C36 177.7(3) . . . . ?
C26 C27 C32 C31 -172.8(4) . . . . ?
C26 C27 C28 C29 174.0(5) . . . . ?
C25 C26 C27 C33 168.6(3) . . . . ?
C25 C26 C27 C32 -9.2(4) . . . . ?
C25 C26 C27 C28 -171.7(4) . . . . ?
C25 C24 C23 F6 -112.1(4) . . . . ?
C25 C24 C23 F4 136.7(3) . . . . ?
C25 C24 C23 F5 16.6(4) . . . . ?
C25 C24 C23 F3 -124.6(4) . . . . ?
C25 C24 C23 F2 -10.6(4) . . . . ?
C25 C24 C23 F1 113.1(3) . . . . ?
C8 C9 C10 C11 2.8(5) . . . . ?
C6 C1 C2 C3 -1.3(5) . . . . ?
C6 C5 C4 C3 -1.2(5) . . . . ?
C7 N1 C11 C10 -1.1(4) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C7 C6 C5 C4 179.0(3) . . . . ?
C9 C8 C7 N1 -2.8(4) . . . . ?
C9 C8 C7 C6 177.4(3) . . . . ?
C9 C10 C11 N1 -2.1(5) . . . . ?
C17 C12 C13 C14 1.3(4) . . . . ?
C17 C18 C19 C20 176.6(4) . . . . ?
C17 C16 C15 C14 0.7(5) . . . . ?
C5 C6 C7 N1 -179.6(2) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C5 C4 C3 C2 1.3(5) . . . . ?
C18 N2 C22 C21 0.0(5) . . . . ?
C18 C17 C16 C15 -178.3(3) . . . . ?
C18 C19 C20 C21 -0.4(7) . . . . ?
C13 C12 C17 C18 177.4(3) . . . . ?
C13 C12 C17 C16 -1.7(4) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C11 N1 C7 C8 3.6(4) . . . . ?
C11 N1 C7 C6 -176.6(2) . . . . ?
C27 C26 C25 C24 178.6(3) . . . . ?
C27 C33 C34 C35 0.0 . . . . ?
C27 C32 C31 C30 3.1(9) . . . . ?
C27 C28 C29 C30 -2.9(10) . . . . ?
C33 C27 C32 C36 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C32 0.0 . . . . ?
C35 C36 C32 C27 0.0 . . . . ?
C32 C27 C33 C34 0.0 . . . . ?
C32 C27 C28 C29 11.2(8) . . . . ?
C32 C31 C30 C29 5.0(11) . . . . ?
C2 C1 C6 C7 -177.9(3) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C31 C30 C29 C28 -5.1(10) . . . . ?
C16 C17 C18 N2 -177.8(3) . . . . ?
C16 C17 C18 C19 5.3(5) . . . . ?
C22 N2 C18 C17 -176.8(3) . . . . ?
C22 N2 C18 C19 0.4(5) . . . . ?
C19 C20 C21 C22 0.7(7) . . . . ?
C28 C27 C32 C31 -11.1(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.814 -0.929 0.000 342.2 133.4 '3 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, hexane'
####################################################################### 
# 
# 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 
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data_ad5
_database_code_depnum_ccdc_archive 'CCDC 2093181'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2021-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H20 F3 Ir N2 O2 S'
_chemical_formula_sum            'C30 H20 F3 Ir N2 O2 S'
_chemical_formula_weight         721.74
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
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'
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                   15.3589(12)
_cell_length_b                   20.2331(16)
_cell_length_c                   17.6076(15)
_cell_angle_alpha                90
_cell_angle_beta                 113.797(2)
_cell_angle_gamma                90
_cell_volume                     5006.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.584
_shelx_estimated_absorpt_T_min   0.379
_exptl_absorpt_coefficient_mu    5.473
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0807 before and 0.0580 after correction. The Ratio of minimum to maximum transmission is 0.8089. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71238
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.353
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8060
_reflns_number_total             10933
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.649
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         10933
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.007
_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)+(0.0176P)²+17.2872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0753
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C34-C33
 1.34 with sigma of 0.01
 C026-C025
 1.34 with sigma of 0.01
 C31-C005
 1.36 with sigma of 0.02
 C32-C0
 1.36 with sigma of 0.02
 C025-C005
 1.4 with sigma of 0.02
 C33-C32
 1.4 with sigma of 0.02
 C30-C28 = C32-C34
 2.28 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C32) = Uanis(C0) = Uanis(C33) = Uanis(C34) = Uanis(S0)
Uanis(C31) = Uanis(S004) = Uanis(C026) = Uanis(C025) = Uanis(C005)
Uanis(S004) = Uanis(C31) = Uanis(C005) = Uanis(C025) = Uanis(C026)
Uanis(S004) = Uanis(C026) = Uanis(C025) = Uanis(C005) = Uanis(C31)
4. Others
 Fixed Sof: S004(0.6) C005(0.6) H005(0.6) C31(0.6) C025(0.6) H025(0.6)
 C026(0.6) H026(0.6) C0(0.4) C32(0.4) H32(0.4) C33(0.4) H33(0.4) C34(0.4)
 H34(0.4) S0(0.4)
 Fixed X: C0(0.76246)
 Fixed Y: C0(0.601241)
 Fixed Z: C0(0.521091)
5.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C00M(H00M), C00R(H00R), C21(H21), C10(H10), C22(H22), C00Y(H00Y),
 C00Z(H00Z), C011(H011), C013(H013), C2(H2), C11(H11), C018(H018), C13(H13),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C20(H20), C9(H9), C8(H8),
 C01H(H01H), C01I(H01I), C14(H14), C01M(H01M), C01Q(H01Q), C28(H28), C16(H16),
 C19(H19), C3(H3), C4(H4), C25(H25), C01X(H01X), C15(H15), C30(H30), C5(H5),
 C022(H022), C29(H29), C025(H025), C026(H026), C32(H32), C33(H33), C34(H34)
;
_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
Ir01 Ir 0.62050(2) 0.78416(2) 0.54832(2) 0.01724(6) Uani 1 1 d . . . . .
Ir1 Ir 0.13948(2) 0.77128(2) 0.29314(2) 0.01794(6) Uani 1 1 d . . . . .
S1 S -0.10646(11) 0.63312(7) 0.32875(10) 0.0267(3) Uani 1 1 d . . . . .
S004 S 0.7607(2) 0.52032(15) 0.5099(2) 0.0288(7) Uani 0.6 1 d . . P A 1
C005 C 0.8556(12) 0.6264(9) 0.5234(16) 0.0288(7) Uani 0.6 1 d D . P A 1
H005 H 0.8726 0.6719 0.5276 0.035 Uiso 0.6 1 calc R U P A 1
O006 O 0.7083(3) 0.70731(19) 0.5286(2) 0.0219(9) Uani 1 1 d . . . . .
O007 O 0.5251(3) 0.70582(19) 0.5522(2) 0.0237(9) Uani 1 1 d . . . . .
O2 O 0.0536(3) 0.69748(18) 0.3173(2) 0.0218(9) Uani 1 1 d . . . . .
F1 F 0.3762(2) 0.61098(17) 0.3104(3) 0.0416(10) Uani 1 1 d . . . . .
O1 O 0.2372(3) 0.69265(19) 0.2946(2) 0.0240(9) Uani 1 1 d . . . . .
F3 F 0.2980(3) 0.52695(17) 0.3248(2) 0.0390(10) Uani 1 1 d . . . . .
F00C F 0.3835(3) 0.62921(18) 0.5392(3) 0.0493(12) Uani 1 1 d . . . . .
N00D N 0.5567(3) 0.7948(2) 0.4220(3) 0.0193(10) Uani 1 1 d . . . . .
N2 N 0.2042(3) 0.7921(2) 0.4169(3) 0.0220(11) Uani 1 1 d . . . . .
N00F N 0.6789(3) 0.7756(2) 0.6755(3) 0.0187(10) Uani 1 1 d . . . . .
F2 F 0.2623(3) 0.5681(2) 0.2051(3) 0.0485(11) Uani 1 1 d . . . . .
N1 N 0.0778(3) 0.7593(2) 0.1660(3) 0.0209(10) Uani 1 1 d . . . . .
F00I F 0.4940(3) 0.5677(2) 0.6197(3) 0.0607(13) Uani 1 1 d . . . . .
F00J F 0.4378(3) 0.5521(2) 0.4907(3) 0.0573(13) Uani 1 1 d . . . . .
C17 C 0.0745(4) 0.8655(2) 0.3815(3) 0.0171(12) Uani 1 1 d . . . . .
C00L C 0.6821(4) 0.8719(3) 0.4504(3) 0.0172(12) Uani 1 1 d . . . . .
C00M C 0.6677(4) 0.8080(3) 0.8010(4) 0.0221(13) Uani 1 1 d . . . . .
H00M H 0.6414 0.8358 0.8298 0.027 Uiso 1 1 calc R U . . .
C00N C 0.7036(4) 0.8540(3) 0.5337(4) 0.0191(12) Uani 1 1 d . . . . .
C00O C 0.6396(4) 0.8148(3) 0.7160(3) 0.0164(12) Uani 1 1 d . . . . .
C1 C 0.2143(4) 0.8379(3) 0.2617(4) 0.0208(13) Uani 1 1 d . . . . .
C00Q C 0.5985(4) 0.8389(3) 0.3883(3) 0.0186(12) Uani 1 1 d . . . . .
C00R C 0.7455(4) 0.7311(3) 0.7180(4) 0.0215(12) Uani 1 1 d . . . . .
H00R H 0.7740 0.7053 0.6891 0.026 Uiso 1 1 calc R U . . .
C21 C 0.3295(4) 0.7812(3) 0.5506(4) 0.0269(13) Uani 1 1 d . . . . .
H21 H 0.3870 0.7604 0.5861 0.032 Uiso 1 1 calc R U . . .
C10 C -0.0303(4) 0.7097(3) 0.0398(4) 0.0256(14) Uani 1 1 d . . . . .
H10 H -0.0810 0.6798 0.0124 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1194(4) 0.7949(3) 0.1241(4) 0.0207(12) Uani 1 1 d . . . . .
C12 C 0.0500(4) 0.8393(3) 0.3011(3) 0.0181(12) Uani 1 1 d . . . . .
C22 C 0.2858(4) 0.7643(3) 0.4677(4) 0.0216(13) Uani 1 1 d . . . . .
H22 H 0.3146 0.7319 0.4463 0.026 Uiso 1 1 calc R U . . .
C18 C 0.1620(4) 0.8395(3) 0.4452(4) 0.0218(13) Uani 1 1 d . . . . .
C00Y C 0.4408(4) 0.7681(3) 0.2875(4) 0.0272(14) Uani 1 1 d . . . . .
H00Y H 0.3867 0.7431 0.2537 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.7739(4) 0.7215(3) 0.8018(4) 0.0226(13) Uani 1 1 d . . . . .
H00Z H 0.8199 0.6889 0.8303 0.027 Uiso 1 1 calc R U . . .
C6 C 0.1957(4) 0.8386(3) 0.1762(4) 0.0201(12) Uani 1 1 d . . . . .
C011 C 0.4797(4) 0.7609(3) 0.3726(4) 0.0246(13) Uani 1 1 d . . . . .
H011 H 0.4509 0.7308 0.3971 0.030 Uiso 1 1 calc R U . . .
C012 C 0.6920(4) 0.6462(3) 0.5254(4) 0.0223(13) Uani 1 1 d . . . . .
C013 C 0.4819(4) 0.8120(3) 0.2526(4) 0.0272(14) Uani 1 1 d . . . . .
H013 H 0.4565 0.8178 0.1941 0.033 Uiso 1 1 calc R U . . .
C2 C 0.2816(4) 0.8828(3) 0.3128(4) 0.0227(13) Uani 1 1 d . . . . .
H2 H 0.2940 0.8846 0.3701 0.027 Uiso 1 1 calc R U . . .
C015 C 0.5482(4) 0.8551(3) 0.5764(4) 0.0214(13) Uani 1 1 d . . . . .
C31 C 0.7689(7) 0.6047(5) 0.5169(7) 0.0288(7) Uani 0.6 1 d D . P A 1
C11 C 0.0056(4) 0.7180(3) 0.1256(4) 0.0260(13) Uani 1 1 d . . . . .
H11 H -0.0220 0.6936 0.1564 0.031 Uiso 1 1 calc R U . . .
C018 C 0.7812(4) 0.8861(3) 0.5949(4) 0.0249(13) Uani 1 1 d . . . . .
H018 H 0.7979 0.8754 0.6516 0.030 Uiso 1 1 calc R U . . .
C13 C -0.0351(4) 0.8603(3) 0.2394(4) 0.0244(13) Uani 1 1 d . . . . .
H13 H -0.0537 0.8433 0.1847 0.029 Uiso 1 1 calc R U . . .
C01A C 0.7344(4) 0.7602(3) 0.8437(4) 0.0237(13) Uani 1 1 d . . . . .
H01A H 0.7526 0.7543 0.9017 0.028 Uiso 1 1 calc R U . . .
C01B C 0.7361(4) 0.9182(3) 0.4302(4) 0.0215(13) Uani 1 1 d . . . . .
H01B H 0.7201 0.9291 0.3737 0.026 Uiso 1 1 calc R U . . .
C01C C 0.4406(4) 0.9483(3) 0.5519(4) 0.0270(14) Uani 1 1 d . . . . .
H01C H 0.3972 0.9785 0.5140 0.032 Uiso 1 1 calc R U . . .
C01D C 0.4846(4) 0.9010(3) 0.5227(4) 0.0234(13) Uani 1 1 d . . . . .
H01D H 0.4714 0.8996 0.4652 0.028 Uiso 1 1 calc R U . . .
C20 C 0.2878(4) 0.8286(3) 0.5804(4) 0.0270(14) Uani 1 1 d . . . . .
H20 H 0.3167 0.8412 0.6372 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0099(4) 0.7463(3) -0.0046(4) 0.0264(14) Uani 1 1 d . . . . .
H9 H -0.0135 0.7422 -0.0632 0.032 Uiso 1 1 calc R U . . .
C8 C 0.0844(4) 0.7886(3) 0.0375(4) 0.0253(13) Uani 1 1 d . . . . .
H8 H 0.1122 0.8137 0.0075 0.030 Uiso 1 1 calc R U . . .
C01H C 0.5607(4) 0.8479(3) 0.3032(4) 0.0221(13) Uani 1 1 d . . . . .
H01H H 0.5889 0.8788 0.2793 0.027 Uiso 1 1 calc R U . . .
C01I C 0.8345(4) 0.9331(3) 0.5747(4) 0.0257(14) Uani 1 1 d . . . . .
H01I H 0.8859 0.9548 0.6174 0.031 Uiso 1 1 calc R U . . .
C26 C 0.0623(4) 0.6353(3) 0.3114(4) 0.0224(13) Uani 1 1 d . . . . .
C01K C 0.5392(4) 0.6464(3) 0.5421(4) 0.0211(13) Uani 1 1 d . . . . .
C14 C -0.0943(4) 0.9058(3) 0.2553(4) 0.0262(14) Uani 1 1 d . . . . .
H14 H -0.1520 0.9195 0.2117 0.031 Uiso 1 1 calc R U . . .
C01M C 0.8126(4) 0.9485(3) 0.4916(4) 0.0241(13) Uani 1 1 d . . . . .
H01M H 0.8501 0.9796 0.4776 0.029 Uiso 1 1 calc R U . . .
C01N C 0.5679(4) 0.8606(3) 0.6616(4) 0.0210(13) Uani 1 1 d . . . . .
C27 C -0.0158(4) 0.5950(3) 0.3126(4) 0.0235(13) Uani 1 1 d . . . . .
C01P C 0.4623(4) 0.5998(3) 0.5471(4) 0.0276(14) Uani 1 1 d . . . . .
C01Q C 0.6112(4) 0.6146(3) 0.5284(4) 0.0257(14) Uani 1 1 d . . . . .
H01Q H 0.6062 0.5681 0.5203 0.031 Uiso 1 1 calc R U . . .
C28 C -0.0344(4) 0.5291(3) 0.2971(4) 0.0251(13) Uani 1 1 d D . . . .
H28 H 0.0069 0.4996 0.2856 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0137(4) 0.9106(3) 0.3977(4) 0.0252(14) Uani 1 1 d . . . . .
H16 H 0.0303 0.9268 0.4524 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2044(4) 0.8580(3) 0.5284(4) 0.0249(13) Uani 1 1 d . . . . .
H19 H 0.1756 0.8909 0.5491 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3305(4) 0.9245(3) 0.2821(4) 0.0255(14) Uani 1 1 d . . . . .
H3 H 0.3765 0.9541 0.3184 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3132(4) 0.9236(3) 0.1981(4) 0.0272(14) Uani 1 1 d . . . . .
H4 H 0.3472 0.9524 0.1772 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1399(4) 0.6031(3) 0.3047(4) 0.0249(14) Uani 1 1 d . . . . .
H25 H 0.1391 0.5562 0.3054 0.030 Uiso 1 1 calc R U . . .
C01X C 0.5235(4) 0.9082(3) 0.6911(4) 0.0240(13) Uani 1 1 d . . . . .
H01X H 0.5373 0.9106 0.7487 0.029 Uiso 1 1 calc R U . . .
C15 C -0.0690(4) 0.9310(3) 0.3348(4) 0.0242(13) Uani 1 1 d . . . . .
H15 H -0.1089 0.9623 0.3455 0.029 Uiso 1 1 calc R U . . .
C30 C -0.1669(4) 0.5606(3) 0.3161(4) 0.0259(14) Uani 1 1 d D . . . .
H30 H -0.2265 0.5566 0.3200 0.031 Uiso 1 1 calc R U . . .
C24 C 0.2173(4) 0.6323(3) 0.2971(4) 0.0228(13) Uani 1 1 d . . . . .
C5 C 0.2459(4) 0.8803(3) 0.1450(4) 0.0261(14) Uani 1 1 d . . . . .
H5 H 0.2341 0.8792 0.0877 0.031 Uiso 1 1 calc R U . . .
C022 C 0.4588(4) 0.9523(3) 0.6360(4) 0.0284(15) Uani 1 1 d . . . . .
H022 H 0.4278 0.9846 0.6554 0.034 Uiso 1 1 calc R U . . .
C23 C 0.2887(5) 0.5848(3) 0.2867(4) 0.0294(15) Uani 1 1 d . . . . .
C29 C -0.1210(4) 0.5097(3) 0.3000(4) 0.0299(15) Uani 1 1 d . . . . .
H29 H -0.1442 0.4656 0.2915 0.036 Uiso 1 1 calc R U . . .
C025 C 0.9181(10) 0.5748(5) 0.5234(10) 0.0288(7) Uani 0.6 1 d D . P A 1
H025 H 0.9806 0.5810 0.5262 0.035 Uiso 0.6 1 calc R U P A 1
C026 C 0.8758(8) 0.5157(5) 0.5187(9) 0.0288(7) Uani 0.6 1 d D . P A 1
H026 H 0.9071 0.4749 0.5201 0.035 Uiso 0.6 1 calc R U P A 1
C0 C 0.7625 0.6012 0.5211 0.0225(10) Uani 0.4 1 d D . P A 2
C32 C 0.7717(12) 0.5343(7) 0.5281(14) 0.0225(10) Uani 0.4 1 d D . P A 2
H32 H 0.7271 0.5069 0.5380 0.027 Uiso 0.4 1 calc R U P A 2
C33 C 0.8539(10) 0.5085(7) 0.5192(13) 0.0225(10) Uani 0.4 1 d D . P A 2
H33 H 0.8661 0.4630 0.5140 0.027 Uiso 0.4 1 calc R U P A 2
C34 C 0.9111(12) 0.5591(7) 0.5194(13) 0.0225(10) Uani 0.4 1 d D . P A 2
H34 H 0.9727 0.5527 0.5201 0.027 Uiso 0.4 1 calc R U P A 2
S0 S 0.8636(4) 0.6358(3) 0.5182(5) 0.0225(10) Uani 0.4 1 d . . P A 2


_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
Ir01 O006 2.176(4) . ?
Ir01 O007 2.178(4) . ?
Ir01 N00D 2.048(5) . ?
Ir01 N00F 2.056(5) . ?
Ir01 C00N 1.989(5) . ?
Ir01 C015 1.994(6) . ?
Ir1 O2 2.146(4) . ?
Ir1 O1 2.180(4) . ?
Ir1 N2 2.041(5) . ?
Ir1 N1 2.063(5) . ?
Ir1 C1 1.988(6) . ?
Ir1 C12 1.989(5) . ?
S1 C27 1.713(6) . ?
S1 C30 1.702(6) . ?
S004 C31 1.712(10) . ?
S004 C026 1.714(11) . ?
C005 H005 0.9500 . ?
C005 C31 1.364(16) . ?
C005 C025 1.419(17) . ?
O006 C012 1.258(6) . ?
O007 C01K 1.247(6) . ?
O2 C26 1.273(6) . ?
F1 C23 1.344(7) . ?
O1 C24 1.263(7) . ?
F3 C23 1.328(7) . ?
F00C C01P 1.305(7) . ?
N00D C00Q 1.367(7) . ?
N00D C011 1.341(7) . ?
N2 C22 1.336(7) . ?
N2 C18 1.359(7) . ?
N00F C00O 1.360(7) . ?
N00F C00R 1.341(7) . ?
F2 C23 1.368(7) . ?
N1 C7 1.361(7) . ?
N1 C11 1.340(7) . ?
F00I C01P 1.339(7) . ?
F00J C01P 1.325(7) . ?
C17 C12 1.413(8) . ?
C17 C18 1.457(8) . ?
C17 C16 1.415(8) . ?
C00L C00N 1.415(7) . ?
C00L C00Q 1.468(8) . ?
C00L C01B 1.390(7) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.388(8) . ?
C00M C01A 1.388(8) . ?
C00N C018 1.402(8) . ?
C00O C01N 1.463(7) . ?
C1 C6 1.414(8) . ?
C1 C2 1.399(8) . ?
C00Q C01H 1.383(8) . ?
C00R H00R 0.9500 . ?
C00R C00Z 1.374(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(8) . ?
C21 C20 1.370(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(8) . ?
C10 C9 1.388(8) . ?
C7 C6 1.459(8) . ?
C7 C8 1.403(8) . ?
C12 C13 1.387(8) . ?
C22 H22 0.9500 . ?
C18 C19 1.393(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.379(8) . ?
C00Y C013 1.371(8) . ?
C00Z H00Z 0.9500 . ?
C00Z C01A 1.373(8) . ?
C6 C5 1.397(8) . ?
C011 H011 0.9500 . ?
C012 C31 1.506(11) . ?
C012 C01Q 1.415(8) . ?
C012 C0 1.440(6) . ?
C013 H013 0.9500 . ?
C013 C01H 1.383(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(8) . ?
C015 C01D 1.402(8) . ?
C015 C01N 1.410(8) . ?
C11 H11 0.9500 . ?
C018 H018 0.9500 . ?
C018 C01I 1.392(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(8) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01M 1.379(8) . ?
C01C H01C 0.9500 . ?
C01C C01D 1.386(8) . ?
C01C C022 1.393(9) . ?
C01D H01D 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.375(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.381(8) . ?
C8 H8 0.9500 . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C01M 1.397(8) . ?
C26 C27 1.458(8) . ?
C26 C25 1.405(8) . ?
C01K C01P 1.540(8) . ?
C01K C01Q 1.383(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(8) . ?
C01M H01M 0.9500 . ?
C01N C01X 1.395(8) . ?
C27 C28 1.367(8) . ?
C01Q H01Q 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.408(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.369(8) . ?
C19 H19 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.393(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.380(8) . ?
C01X H01X 0.9500 . ?
C01X C022 1.396(8) . ?
C15 H15 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.342(8) . ?
C24 C23 1.525(8) . ?
C5 H5 0.9500 . ?
C022 H022 0.9500 . ?
C29 H29 0.9500 . ?
C025 H025 0.9500 . ?
C025 C026 1.348(8) . ?
C026 H026 0.9500 . ?
C0 C32 1.362(15) . ?
C0 S0 1.723(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.432(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.349(9) . ?
C34 H34 0.9500 . ?
C34 S0 1.712(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
O006 Ir01 O007 87.32(14) . . ?
N00D Ir01 O006 87.56(16) . . ?
N00D Ir01 O007 94.46(17) . . ?
N00D Ir01 N00F 177.25(18) . . ?
N00F Ir01 O006 95.02(16) . . ?
N00F Ir01 O007 84.73(16) . . ?
C00N Ir01 O006 90.86(18) . . ?
C00N Ir01 O007 174.75(19) . . ?
C00N Ir01 N00D 80.5(2) . . ?
C00N Ir01 N00F 100.4(2) . . ?
C00N Ir01 C015 88.4(2) . . ?
C015 Ir01 O006 175.1(2) . . ?
C015 Ir01 O007 93.86(19) . . ?
C015 Ir01 N00D 97.1(2) . . ?
C015 Ir01 N00F 80.4(2) . . ?
O2 Ir1 O1 88.01(14) . . ?
N2 Ir1 O2 90.34(16) . . ?
N2 Ir1 O1 95.83(17) . . ?
N2 Ir1 N1 174.44(18) . . ?
N1 Ir1 O2 94.78(16) . . ?
N1 Ir1 O1 86.52(16) . . ?
C1 Ir1 O2 175.6(2) . . ?
C1 Ir1 O1 91.45(18) . . ?
C1 Ir1 N2 94.0(2) . . ?
C1 Ir1 N1 80.9(2) . . ?
C1 Ir1 C12 92.5(2) . . ?
C12 Ir1 O2 88.26(18) . . ?
C12 Ir1 O1 174.74(18) . . ?
C12 Ir1 N2 80.5(2) . . ?
C12 Ir1 N1 97.5(2) . . ?
C30 S1 C27 91.5(3) . . ?
C31 S004 C026 90.3(5) . . ?
C31 C005 H005 123.2 . . ?
C31 C005 C025 113.6(15) . . ?
C025 C005 H005 123.2 . . ?
C012 O006 Ir01 125.7(4) . . ?
C01K O007 Ir01 122.7(4) . . ?
C26 O2 Ir1 125.3(4) . . ?
C24 O1 Ir1 122.0(4) . . ?
C00Q N00D Ir01 116.0(4) . . ?
C011 N00D Ir01 124.1(4) . . ?
C011 N00D C00Q 119.9(5) . . ?
C22 N2 Ir1 123.3(4) . . ?
C22 N2 C18 120.6(5) . . ?
C18 N2 Ir1 115.9(4) . . ?
C00O N00F Ir01 115.5(4) . . ?
C00R N00F Ir01 124.3(4) . . ?
C00R N00F C00O 120.0(5) . . ?
C7 N1 Ir1 114.5(4) . . ?
C11 N1 Ir1 124.7(4) . . ?
C11 N1 C7 120.7(5) . . ?
C12 C17 C18 115.2(5) . . ?
C12 C17 C16 120.9(5) . . ?
C16 C17 C18 123.8(5) . . ?
C00N C00L C00Q 115.1(5) . . ?
C01B C00L C00N 121.6(5) . . ?
C01B C00L C00Q 123.3(5) . . ?
C00O C00M H00M 120.2 . . ?
C00O C00M C01A 119.6(5) . . ?
C01A C00M H00M 120.2 . . ?
C00L C00N Ir01 115.0(4) . . ?
C018 C00N Ir01 128.4(4) . . ?
C018 C00N C00L 116.7(5) . . ?
N00F C00O C00M 119.8(5) . . ?
N00F C00O C01N 113.8(5) . . ?
C00M C00O C01N 126.4(5) . . ?
C6 C1 Ir1 114.4(4) . . ?
C2 C1 Ir1 128.4(4) . . ?
C2 C1 C6 117.2(5) . . ?
N00D C00Q C00L 113.3(5) . . ?
N00D C00Q C01H 119.4(5) . . ?
C01H C00Q C00L 127.3(5) . . ?
N00F C00R H00R 118.9 . . ?
N00F C00R C00Z 122.3(5) . . ?
C00Z C00R H00R 118.9 . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.4(6) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.3(6) . . ?
N1 C7 C6 114.5(5) . . ?
N1 C7 C8 118.9(5) . . ?
C8 C7 C6 126.6(5) . . ?
C17 C12 Ir1 114.7(4) . . ?
C13 C12 Ir1 128.0(4) . . ?
C13 C12 C17 117.1(5) . . ?
N2 C22 C21 121.9(5) . . ?
N2 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
N2 C18 C17 113.6(5) . . ?
N2 C18 C19 119.0(5) . . ?
C19 C18 C17 127.3(5) . . ?
C011 C00Y H00Y 120.6 . . ?
C013 C00Y H00Y 120.6 . . ?
C013 C00Y C011 118.7(6) . . ?
C00R C00Z H00Z 120.7 . . ?
C01A C00Z C00R 118.7(5) . . ?
C01A C00Z H00Z 120.7 . . ?
C1 C6 C7 115.3(5) . . ?
C5 C6 C1 121.3(5) . . ?
C5 C6 C7 123.4(5) . . ?
N00D C011 C00Y 122.1(6) . . ?
N00D C011 H011 118.9 . . ?
C00Y C011 H011 118.9 . . ?
O006 C012 C31 113.8(6) . . ?
O006 C012 C01Q 127.2(5) . . ?
O006 C012 C0 118.9(5) . . ?
C01Q C012 C31 119.0(6) . . ?
C01Q C012 C0 113.9(5) . . ?
C00Y C013 H013 120.2 . . ?
C00Y C013 C01H 119.5(6) . . ?
C01H C013 H013 120.2 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.7(6) . . ?
C3 C2 H2 119.2 . . ?
C01D C015 Ir01 128.0(4) . . ?
C01D C015 C01N 117.1(5) . . ?
C01N C015 Ir01 114.8(4) . . ?
C005 C31 S004 111.7(10) . . ?
C005 C31 C012 126.2(11) . . ?
C012 C31 S004 121.8(6) . . ?
N1 C11 C10 122.1(6) . . ?
N1 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C00N C018 H018 119.1 . . ?
C01I C018 C00N 121.7(5) . . ?
C01I C018 H018 119.1 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.8(6) . . ?
C14 C13 H13 119.1 . . ?
C00M C01A H01A 120.2 . . ?
C00Z C01A C00M 119.6(6) . . ?
C00Z C01A H01A 120.2 . . ?
C00L C01B H01B 119.8 . . ?
C01M C01B C00L 120.5(5) . . ?
C01M C01B H01B 119.8 . . ?
C01D C01C H01C 119.5 . . ?
C01D C01C C022 121.0(6) . . ?
C022 C01C H01C 119.5 . . ?
C015 C01D H01D 119.3 . . ?
C01C C01D C015 121.3(6) . . ?
C01C C01D H01D 119.3 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.1(6) . . ?
C19 C20 H20 120.0 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.2(6) . . ?
C8 C9 H9 120.4 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(6) . . ?
C9 C8 H8 119.7 . . ?
C00Q C01H H01H 119.9 . . ?
C013 C01H C00Q 120.3(5) . . ?
C013 C01H H01H 119.9 . . ?
C018 C01I H01I 119.9 . . ?
C018 C01I C01M 120.1(5) . . ?
C01M C01I H01I 119.9 . . ?
O2 C26 C27 115.9(5) . . ?
O2 C26 C25 125.8(5) . . ?
C25 C26 C27 118.2(5) . . ?
O007 C01K C01P 113.7(5) . . ?
O007 C01K C01Q 132.0(5) . . ?
C01Q C01K C01P 114.3(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
C01B C01M C01I 119.4(5) . . ?
C01B C01M H01M 120.3 . . ?
C01I C01M H01M 120.3 . . ?
C015 C01N C00O 115.3(5) . . ?
C01X C01N C00O 123.1(5) . . ?
C01X C01N C015 121.6(5) . . ?
C26 C27 S1 118.6(4) . . ?
C28 C27 S1 110.8(4) . . ?
C28 C27 C26 130.5(5) . . ?
F00C C01P F00I 106.6(5) . . ?
F00C C01P F00J 106.4(5) . . ?
F00C C01P C01K 114.4(5) . . ?
F00I C01P C01K 111.1(5) . . ?
F00J C01P F00I 104.3(5) . . ?
F00J C01P C01K 113.3(5) . . ?
C012 C01Q H01Q 117.6 . . ?
C01K C01Q C012 124.9(5) . . ?
C01K C01Q H01Q 117.6 . . ?
C27 C28 H28 123.5 . . ?
C27 C28 C29 112.9(5) . . ?
C29 C28 H28 123.5 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.3(6) . . ?
C15 C16 H16 119.9 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19 120.0 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(6) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
C26 C25 H25 116.5 . . ?
C24 C25 C26 127.0(5) . . ?
C24 C25 H25 116.5 . . ?
C01N C01X H01X 120.0 . . ?
C01N C01X C022 120.0(6) . . ?
C022 C01X H01X 120.0 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(6) . . ?
C16 C15 H15 120.2 . . ?
S1 C30 H30 123.7 . . ?
C29 C30 S1 112.6(5) . . ?
C29 C30 H30 123.7 . . ?
O1 C24 C25 130.3(6) . . ?
O1 C24 C23 114.1(5) . . ?
C25 C24 C23 115.5(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5 120.2 . . ?
C01C C022 C01X 118.9(6) . . ?
C01C C022 H022 120.6 . . ?
C01X C022 H022 120.6 . . ?
F1 C23 F2 105.0(5) . . ?
F1 C23 C24 113.1(5) . . ?
F3 C23 F1 107.5(5) . . ?
F3 C23 F2 103.8(5) . . ?
F3 C23 C24 115.5(5) . . ?
F2 C23 C24 111.0(5) . . ?
C28 C29 H29 123.9 . . ?
C30 C29 C28 112.2(6) . . ?
C30 C29 H29 123.9 . . ?
C005 C025 H025 124.9 . . ?
C026 C025 C005 110.1(13) . . ?
C026 C025 H025 124.9 . . ?
S004 C026 H026 122.9 . . ?
C025 C026 S004 114.3(10) . . ?
C025 C026 H026 122.9 . . ?
C012 C0 S0 116.8(3) . . ?
C32 C0 C012 132.6(7) . . ?
C32 C0 S0 110.2(7) . . ?
C0 C32 H32 122.7 . . ?
C0 C32 C33 114.6(12) . . ?
C33 C32 H32 122.7 . . ?
C32 C33 H33 125.5 . . ?
C34 C33 C32 109.0(13) . . ?
C34 C33 H33 125.5 . . ?
C33 C34 H34 122.7 . . ?
C33 C34 S0 114.5(12) . . ?
S0 C34 H34 122.7 . . ?
C34 S0 C0 90.9(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
Ir01 O006 C012 C31 -176.0(5) . . . . ?
Ir01 O006 C012 C01Q 4.5(9) . . . . ?
Ir01 O006 C012 C0 -173.2(3) . . . . ?
Ir01 O007 C01K C01P -179.7(4) . . . . ?
Ir01 O007 C01K C01Q 1.1(9) . . . . ?
Ir01 N00D C00Q C00L -1.0(6) . . . . ?
Ir01 N00D C00Q C01H 178.7(4) . . . . ?
Ir01 N00D C011 C00Y -177.9(4) . . . . ?
Ir01 N00F C00O C00M 173.7(4) . . . . ?
Ir01 N00F C00O C01N -5.3(6) . . . . ?
Ir01 N00F C00R C00Z -171.6(4) . . . . ?
Ir01 C00N C018 C01I 178.3(4) . . . . ?
Ir01 C015 C01D C01C -179.0(4) . . . . ?
Ir01 C015 C01N C00O 1.5(6) . . . . ?
Ir01 C015 C01N C01X 179.5(4) . . . . ?
Ir1 O2 C26 C27 -166.9(4) . . . . ?
Ir1 O2 C26 C25 13.7(8) . . . . ?
Ir1 O1 C24 C25 -4.7(9) . . . . ?
Ir1 O1 C24 C23 172.7(4) . . . . ?
Ir1 N2 C22 C21 177.7(4) . . . . ?
Ir1 N2 C18 C17 2.3(6) . . . . ?
Ir1 N2 C18 C19 -177.6(4) . . . . ?
Ir1 N1 C7 C6 -4.1(6) . . . . ?
Ir1 N1 C7 C8 178.2(4) . . . . ?
Ir1 N1 C11 C10 -177.0(4) . . . . ?
Ir1 C1 C6 C7 5.1(6) . . . . ?
Ir1 C1 C6 C5 -176.9(4) . . . . ?
Ir1 C1 C2 C3 177.5(4) . . . . ?
Ir1 C12 C13 C14 175.7(4) . . . . ?
S1 C27 C28 C29 -1.1(7) . . . . ?
S1 C30 C29 C28 -0.3(7) . . . . ?
C005 C025 C026 S004 2.6(19) . . . . ?
O006 C012 C31 S004 -179.0(6) . . . . ?
O006 C012 C31 C005 9.0(19) . . . . ?
O006 C012 C01Q C01K -5.5(10) . . . . ?
O006 C012 C0 C32 169.9(13) . . . . ?
O006 C012 C0 S0 -1.5(7) . . . . ?
O007 C01K C01P F00C 17.0(8) . . . . ?
O007 C01K C01P F00I -103.8(6) . . . . ?
O007 C01K C01P F00J 139.2(6) . . . . ?
O007 C01K C01Q C012 2.3(11) . . . . ?
O2 C26 C27 S1 -4.4(7) . . . . ?
O2 C26 C27 C28 170.6(6) . . . . ?
O2 C26 C25 C24 -5.1(10) . . . . ?
O1 C24 C23 F1 25.8(8) . . . . ?
O1 C24 C23 F3 150.2(5) . . . . ?
O1 C24 C23 F2 -92.0(6) . . . . ?
N00D C00Q C01H C013 -0.7(8) . . . . ?
N2 C18 C19 C20 0.2(8) . . . . ?
N00F C00O C01N C015 2.5(7) . . . . ?
N00F C00O C01N C01X -175.5(5) . . . . ?
N00F C00R C00Z C01A -1.7(8) . . . . ?
N1 C7 C6 C1 -0.6(7) . . . . ?
N1 C7 C6 C5 -178.5(5) . . . . ?
N1 C7 C8 C9 -1.0(8) . . . . ?
C17 C12 C13 C14 0.4(8) . . . . ?
C17 C18 C19 C20 -179.6(5) . . . . ?
C17 C16 C15 C14 1.8(8) . . . . ?
C00L C00N C018 C01I -0.1(9) . . . . ?
C00L C00Q C01H C013 179.0(5) . . . . ?
C00L C01B C01M C01I -1.2(9) . . . . ?
C00M C00O C01N C015 -176.3(5) . . . . ?
C00M C00O C01N C01X 5.6(9) . . . . ?
C00N C00L C00Q N00D -1.5(7) . . . . ?
C00N C00L C00Q C01H 178.8(5) . . . . ?
C00N C00L C01B C01M -0.3(8) . . . . ?
C00N C018 C01I C01M -1.4(9) . . . . ?
C00O N00F C00R C00Z 2.3(8) . . . . ?
C00O C00M C01A C00Z 1.9(8) . . . . ?
C00O C01N C01X C022 177.1(5) . . . . ?
C1 C6 C5 C4 -2.1(8) . . . . ?
C1 C2 C3 C4 0.8(9) . . . . ?
C00Q N00D C011 C00Y 0.8(8) . . . . ?
C00Q C00L C00N Ir01 3.4(6) . . . . ?
C00Q C00L C00N C018 -178.0(5) . . . . ?
C00Q C00L C01B C01M 178.6(5) . . . . ?
C00R N00F C00O C00M -0.8(8) . . . . ?
C00R N00F C00O C01N -179.7(5) . . . . ?
C00R C00Z C01A C00M -0.4(8) . . . . ?
C21 C20 C19 C18 0.1(9) . . . . ?
C10 C9 C8 C7 0.0(8) . . . . ?
C7 N1 C11 C10 -0.2(8) . . . . ?
C7 C6 C5 C4 175.7(5) . . . . ?
C12 C17 C18 N2 -2.2(7) . . . . ?
C12 C17 C18 C19 177.7(5) . . . . ?
C12 C17 C16 C15 -1.8(8) . . . . ?
C12 C13 C14 C15 -0.4(9) . . . . ?
C22 N2 C18 C17 179.0(5) . . . . ?
C22 N2 C18 C19 -0.9(8) . . . . ?
C22 C21 C20 C19 0.3(9) . . . . ?
C18 N2 C22 C21 1.2(8) . . . . ?
C18 C17 C12 Ir1 1.1(6) . . . . ?
C18 C17 C12 C13 177.0(5) . . . . ?
C18 C17 C16 C15 -177.8(5) . . . . ?
C00Y C013 C01H C00Q 0.8(9) . . . . ?
C6 C1 C2 C3 -2.2(8) . . . . ?
C6 C7 C8 C9 -178.4(5) . . . . ?
C011 N00D C00Q C00L -179.8(5) . . . . ?
C011 N00D C00Q C01H -0.1(8) . . . . ?
C011 C00Y C013 C01H -0.1(9) . . . . ?
C012 C0 C32 C33 179.7(11) . . . . ?
C012 C0 S0 C34 177.0(8) . . . . ?
C013 C00Y C011 N00D -0.7(9) . . . . ?
C2 C1 C6 C7 -175.1(5) . . . . ?
C2 C1 C6 C5 2.9(8) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C015 C01N C01X C022 -0.8(9) . . . . ?
C31 S004 C026 C025 -2.4(12) . . . . ?
C31 C005 C025 C026 -1(3) . . . . ?
C31 C012 C01Q C01K 175.0(7) . . . . ?
C11 N1 C7 C6 178.8(5) . . . . ?
C11 N1 C7 C8 1.1(8) . . . . ?
C11 C10 C9 C8 0.9(8) . . . . ?
C018 C01I C01M C01B 2.0(9) . . . . ?
C13 C14 C15 C16 -0.7(9) . . . . ?
C01A C00M C00O N00F -1.3(8) . . . . ?
C01A C00M C00O C01N 177.5(5) . . . . ?
C01B C00L C00N Ir01 -177.7(4) . . . . ?
C01B C00L C00N C018 0.9(8) . . . . ?
C01B C00L C00Q N00D 179.6(5) . . . . ?
C01B C00L C00Q C01H -0.1(9) . . . . ?
C01D C015 C01N C00O -175.9(5) . . . . ?
C01D C015 C01N C01X 2.2(8) . . . . ?
C01D C01C C022 C01X 0.8(9) . . . . ?
C20 C21 C22 N2 -0.9(9) . . . . ?
C9 C10 C11 N1 -0.8(8) . . . . ?
C8 C7 C6 C1 176.9(5) . . . . ?
C8 C7 C6 C5 -1.0(9) . . . . ?
C26 C27 C28 C29 -176.5(6) . . . . ?
C26 C25 C24 O1 0.2(11) . . . . ?
C26 C25 C24 C23 -177.1(6) . . . . ?
C01N C015 C01D C01C -2.1(8) . . . . ?
C01N C01X C022 C01C -0.7(9) . . . . ?
C27 S1 C30 C29 -0.3(5) . . . . ?
C27 C26 C25 C24 175.5(6) . . . . ?
C27 C28 C29 C30 0.9(8) . . . . ?
C01P C01K C01Q C012 -176.8(6) . . . . ?
C01Q C012 C31 S004 0.6(11) . . . . ?
C01Q C012 C31 C005 -171.4(16) . . . . ?
C01Q C012 C0 C32 -8.1(14) . . . . ?
C01Q C012 C0 S0 -179.4(5) . . . . ?
C01Q C01K C01P F00C -163.8(6) . . . . ?
C01Q C01K C01P F00I 75.4(7) . . . . ?
C01Q C01K C01P F00J -41.6(8) . . . . ?
C16 C17 C12 Ir1 -175.2(4) . . . . ?
C16 C17 C12 C13 0.7(8) . . . . ?
C16 C17 C18 N2 174.0(5) . . . . ?
C16 C17 C18 C19 -6.1(9) . . . . ?
C3 C4 C5 C6 0.6(9) . . . . ?
C25 C26 C27 S1 175.0(5) . . . . ?
C25 C26 C27 C28 -9.9(10) . . . . ?
C25 C24 C23 F1 -156.5(5) . . . . ?
C25 C24 C23 F3 -32.0(8) . . . . ?
C25 C24 C23 F2 85.8(7) . . . . ?
C30 S1 C27 C26 176.8(5) . . . . ?
C30 S1 C27 C28 0.8(5) . . . . ?
C022 C01C C01D C015 0.7(9) . . . . ?
C025 C005 C31 S004 0(2) . . . . ?
C025 C005 C31 C012 172.3(13) . . . . ?
C026 S004 C31 C005 1.5(15) . . . . ?
C026 S004 C31 C012 -171.5(9) . . . . ?
C0 C012 C01Q C01K 172.3(5) . . . . ?
C0 C32 C33 C34 10(2) . . . . ?
C32 C0 S0 C34 3.8(13) . . . . ?
C32 C33 C34 S0 -7(2) . . . . ?
C33 C34 S0 C0 2.0(17) . . . . ?
S0 C0 C32 C33 -9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_mo_mk3_b_0m
_database_code_depnum_ccdc_archive 'CCDC 2093185'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2021-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H25 N2 O2 Rh'
_chemical_formula_sum            'C32 H25 N2 O2 Rh'
_chemical_formula_weight         572.45
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   10.0427(11)
_cell_length_b                   23.901(2)
_cell_length_c                   12.1579(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.002(4)
_cell_angle_gamma                90
_cell_volume                     2874.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3330
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1033 before and 0.0736 after correction. The Ratio of minimum to maximum transmission is 0.8848. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29915
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.408
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3413
_reflns_number_total             5057
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.029
_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)+(0.0608P)²+5.4298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1479
_refine_special_details          SQUEEZE
_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. Uiso/Uaniso restraints and constraints
Uanis(C28) = Uanis(C27) = Uanis(C32) = Uanis(C31) = Uanis(C30) = Uanis(C29) =
Uanis(C33) = Uanis(C36) = Uanis(C34) = Uanis(C35)
3. Others
 Fixed Sof: H28(0.4) H28A(0.6) C32(0.4) H32(0.4) C31(0.4) H31(0.4) C30(0.4)
 H30(0.4) C29(0.4) H29(0.4) C33(0.6) H33(0.6) C36(0.6) H36(0.6) C34(0.6)
 H34(0.6) C35(0.6) H35(0.6)
4.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C5(H5), C2(H2), C3(H3), C22(H22), C13(H13), C4(H4), C11(H11),
 C8(H8), C9(H9), C21(H21), C10(H10), C16(H16), C20(H20), C28(H28), C28(H28A),
 C32(H32), C31(H31), C30(H30), C29(H29), C14(H14), C25(H25), C15(H15), C33(H33),
  C36(H36), C34(H34), C35(H35)
4.b Fitted hexagon refined as free rotating group:
 C28(C27,C32,C31,C30,C29)
4.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Rh1 Rh 0.68125(5) 0.23864(2) 0.86302(4) 0.02111(16) Uani 1 1 d . . . . .
O2 O 0.5445(4) 0.30766(19) 0.8340(3) 0.0263(10) Uani 1 1 d . . . . .
O1 O 0.8421(4) 0.2986(2) 0.9043(3) 0.0312(11) Uani 1 1 d . . . . .
N1 N 0.6363(5) 0.2343(2) 1.0197(4) 0.0259(12) Uani 1 1 d . . . . .
N2 N 0.7198(5) 0.2336(2) 0.7044(4) 0.0214(11) Uani 1 1 d . . . . .
C1 C 0.5357(6) 0.1822(3) 0.8357(5) 0.0240(15) Uani 1 1 d . . . . .
C18 C 0.8045(6) 0.1918(3) 0.6857(5) 0.0241(15) Uani 1 1 d . . . . .
C17 C 0.8603(6) 0.1597(3) 0.7872(5) 0.0219(14) Uani 1 1 d . . . . .
C12 C 0.8110(6) 0.1760(3) 0.8839(5) 0.0272(16) Uani 1 1 d . . . . .
C6 C 0.4799(6) 0.1677(3) 0.9306(5) 0.0218(14) Uani 1 1 d . . . . .
C7 C 0.5393(6) 0.1971(3) 1.0336(5) 0.0215(14) Uani 1 1 d . . . . .
C19 C 0.8330(6) 0.1836(3) 0.5781(5) 0.0251(15) Uani 1 1 d . . . . .
H19 H 0.8926 0.1546 0.5644 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3761(6) 0.1280(3) 0.9233(5) 0.0260(15) Uani 1 1 d . . . . .
H5 H 0.3401 0.1185 0.9881 0.031 Uiso 1 1 calc R U . . .
C2 C 0.4798(6) 0.1566(3) 0.7343(5) 0.0254(15) Uani 1 1 d . . . . .
H2 H 0.5131 0.1664 0.6684 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3780(6) 0.1175(3) 0.7277(5) 0.0270(15) Uani 1 1 d . . . . .
H3 H 0.3433 0.1006 0.6579 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6618(6) 0.2665(3) 0.6201(5) 0.0244(14) Uani 1 1 d . . . . .
H22 H 0.6021 0.2954 0.6347 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8614(6) 0.1479(3) 0.9842(5) 0.0280(16) Uani 1 1 d . . . . .
H13 H 0.8323 0.1588 1.0513 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3255(7) 0.1026(3) 0.8221(6) 0.0315(16) Uani 1 1 d . . . . .
H4 H 0.2558 0.0753 0.8174 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6957(6) 0.2656(3) 1.1059(5) 0.0266(14) Uani 1 1 d . . . . .
H11 H 0.7649 0.2910 1.0949 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4991(6) 0.1917(3) 1.1366(5) 0.0246(15) Uani 1 1 d . . . . .
H8 H 0.4301 0.1658 1.1457 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5590(6) 0.2239(3) 1.2260(5) 0.0309(17) Uani 1 1 d . . . . .
H9 H 0.5321 0.2202 1.2969 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6861(6) 0.2598(3) 0.5141(5) 0.0269(14) Uani 1 1 d . . . . .
H21 H 0.6435 0.2834 0.4555 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6596(6) 0.2620(3) 1.2107(5) 0.0272(14) Uani 1 1 d . . . . .
H10 H 0.7023 0.2849 1.2706 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9517(6) 0.1162(3) 0.7889(5) 0.0317(17) Uani 1 1 d . . . . .
H16 H 0.9830 0.1057 0.7224 0.038 Uiso 1 1 calc R U . . .
C20 C 0.7743(6) 0.2177(3) 0.4927(5) 0.0252(15) Uani 1 1 d . . . . .
H20 H 0.7935 0.2127 0.4196 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3383(6) 0.3812(2) 0.7770(5) 0.0397(10) Uani 1 1 d G . . . .
H28 H 0.3334 0.3466 0.7381 0.048 Uiso 0.4 1 calc R U P A 1
H28A H 0.3295 0.3435 0.7523 0.048 Uiso 0.6 1 calc R U P B 2
C27 C 0.4611(5) 0.3995(2) 0.8372(5) 0.0397(10) Uani 1 1 d G . . C .
C32 C 0.4684(9) 0.4501(3) 0.8941(7) 0.0397(10) Uani 0.4 1 d G . P C 1
H32 H 0.5523 0.4626 0.9353 0.048 Uiso 0.4 1 calc R U P C 1
C31 C 0.3528(12) 0.4825(3) 0.8910(9) 0.0397(10) Uani 0.4 1 d G . P C 1
H31 H 0.3578 0.5171 0.9299 0.048 Uiso 0.4 1 calc R U P C 1
C30 C 0.2300(9) 0.4643(4) 0.8308(10) 0.0397(10) Uani 0.4 1 d G . P C 1
H30 H 0.1511 0.4864 0.8286 0.048 Uiso 0.4 1 calc R U P C 1
C29 C 0.2228(6) 0.4136(4) 0.7738(8) 0.0397(10) Uani 0.4 1 d G . P C 1
H29 H 0.1389 0.4012 0.7327 0.048 Uiso 0.4 1 calc R U P C 1
C24 C 0.8300(7) 0.3511(3) 0.9036(5) 0.0329(17) Uani 1 1 d . . . . .
C14 C 0.9532(7) 0.1043(3) 0.9861(6) 0.0366(18) Uani 1 1 d . . . . .
H14 H 0.9862 0.0856 1.0543 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5766(7) 0.3594(3) 0.8508(5) 0.0328(17) Uani 1 1 d . . . . .
C23 C 0.9623(7) 0.3852(3) 0.9267(6) 0.0356(17) Uani 1 1 d . . . . .
H23A H 1.0229 0.3690 0.9908 0.053 Uiso 1 1 calc R U . . .
H23B H 0.9419 0.4240 0.9432 0.053 Uiso 1 1 calc R U . . .
H23C H 1.0064 0.3840 0.8609 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7085(7) 0.3803(3) 0.8799(6) 0.0377(18) Uani 1 1 d . . . . .
H25 H 0.7160 0.4199 0.8840 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9975(7) 0.0877(3) 0.8883(6) 0.0417(19) Uani 1 1 d . . . . .
H15 H 1.0585 0.0573 0.8895 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2254(13) 0.4180(5) 0.7516(11) 0.0397(10) Uani 0.6 1 d . . P C 2
H33 H 0.1430 0.4046 0.7094 0.048 Uiso 0.6 1 calc R U P C 2
C36 C 0.4739(13) 0.4564(5) 0.8562(10) 0.0397(10) Uani 0.6 1 d . . P C 2
H36 H 0.5613 0.4721 0.8784 0.048 Uiso 0.6 1 calc R U P C 2
C34 C 0.2348(13) 0.4719(5) 0.7873(10) 0.0397(10) Uani 0.6 1 d . . P C 2
H34 H 0.1582 0.4959 0.7745 0.048 Uiso 0.6 1 calc R U P C 2
C35 C 0.3600(13) 0.4914(5) 0.8434(10) 0.0397(10) Uani 0.6 1 d . . P C 2
H35 H 0.3678 0.5283 0.8728 0.048 Uiso 0.6 1 calc R U P C 2


_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 O2 2.136(4) . ?
Rh1 O1 2.153(4) . ?
Rh1 N1 2.035(5) . ?
Rh1 N2 2.035(5) . ?
Rh1 C1 1.975(6) . ?
Rh1 C12 1.972(7) . ?
O2 C26 1.286(8) . ?
O1 C24 1.260(8) . ?
N1 C7 1.350(8) . ?
N1 C11 1.341(8) . ?
N2 C18 1.356(8) . ?
N2 C22 1.343(8) . ?
C1 C6 1.410(8) . ?
C1 C2 1.404(8) . ?
C18 C17 1.478(8) . ?
C18 C19 1.401(8) . ?
C17 C12 1.408(8) . ?
C17 C16 1.385(9) . ?
C12 C13 1.407(8) . ?
C6 C7 1.470(8) . ?
C6 C5 1.401(8) . ?
C7 C8 1.387(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.362(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(9) . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.387(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(9) . ?
C21 H21 0.9500 . ?
C21 C20 1.394(9) . ?
C10 H10 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.393(9) . ?
C20 H20 0.9500 . ?
C28 H28 0.9500 . ?
C28 H28A 0.9500 . ?
C28 C27 1.3900 . ?
C28 C29 1.3900 . ?
C28 C33 1.425(15) . ?
C27 C32 1.3900 . ?
C27 C26 1.491(9) . ?
C27 C36 1.382(14) . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C24 C23 1.543(9) . ?
C24 C25 1.392(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(10) . ?
C26 C25 1.403(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25 0.9500 . ?
C15 H15 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.358(16) . ?
C36 H36 0.9500 . ?
C36 C35 1.404(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.403(16) . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Rh1 O1 87.66(18) . . ?
N1 Rh1 O2 87.33(18) . . ?
N1 Rh1 O1 95.48(19) . . ?
N2 Rh1 O2 96.44(18) . . ?
N2 Rh1 O1 90.12(18) . . ?
N2 Rh1 N1 173.4(2) . . ?
C1 Rh1 O2 93.7(2) . . ?
C1 Rh1 O1 176.2(2) . . ?
C1 Rh1 N1 81.0(2) . . ?
C1 Rh1 N2 93.3(2) . . ?
C12 Rh1 O2 177.4(2) . . ?
C12 Rh1 O1 91.3(2) . . ?
C12 Rh1 N1 95.1(2) . . ?
C12 Rh1 N2 81.2(2) . . ?
C12 Rh1 C1 87.5(2) . . ?
C26 O2 Rh1 125.5(4) . . ?
C24 O1 Rh1 126.4(4) . . ?
C7 N1 Rh1 115.7(4) . . ?
C11 N1 Rh1 124.2(4) . . ?
C11 N1 C7 120.1(5) . . ?
C18 N2 Rh1 115.5(4) . . ?
C22 N2 Rh1 124.0(4) . . ?
C22 N2 C18 120.3(5) . . ?
C6 C1 Rh1 114.7(4) . . ?
C2 C1 Rh1 128.1(5) . . ?
C2 C1 C6 117.2(6) . . ?
N2 C18 C17 113.6(5) . . ?
N2 C18 C19 119.7(6) . . ?
C19 C18 C17 126.7(6) . . ?
C12 C17 C18 114.6(6) . . ?
C16 C17 C18 123.8(6) . . ?
C16 C17 C12 121.6(6) . . ?
C17 C12 Rh1 115.0(5) . . ?
C13 C12 Rh1 127.2(5) . . ?
C13 C12 C17 117.8(6) . . ?
C1 C6 C7 114.8(6) . . ?
C5 C6 C1 120.8(6) . . ?
C5 C6 C7 124.4(6) . . ?
N1 C7 C6 113.8(5) . . ?
N1 C7 C8 120.2(6) . . ?
C8 C7 C6 125.9(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(6) . . ?
C20 C19 H19 120.2 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(6) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(6) . . ?
C4 C3 H3 119.7 . . ?
N2 C22 H22 119.1 . . ?
N2 C22 C21 121.8(6) . . ?
C21 C22 H22 119.1 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(6) . . ?
C14 C13 H13 119.6 . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C11 H11 118.9 . . ?
N1 C11 C10 122.2(6) . . ?
C10 C11 H11 118.9 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(6) . . ?
C10 C9 H9 120.5 . . ?
C22 C21 H21 120.5 . . ?
C22 C21 C20 119.1(6) . . ?
C20 C21 H21 120.5 . . ?
C11 C10 C9 118.2(6) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C19 C20 C21 119.5(6) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 H28A 119.3 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C33 121.4(8) . . ?
C29 C28 H28 120.0 . . ?
C33 C28 H28A 119.3 . . ?
C28 C27 C26 117.3(5) . . ?
C32 C27 C28 120.0 . . ?
C32 C27 C26 122.1(5) . . ?
C36 C27 C28 116.4(7) . . ?
C36 C27 C26 124.4(8) . . ?
C27 C32 H32 120.0 . . ?
C27 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
O1 C24 C23 116.4(6) . . ?
O1 C24 C25 125.6(7) . . ?
C25 C24 C23 118.0(6) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(6) . . ?
C15 C14 H14 119.8 . . ?
O2 C26 C27 115.5(6) . . ?
O2 C26 C25 125.7(6) . . ?
C25 C26 C27 118.8(6) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 C26 128.9(7) . . ?
C24 C25 H25 115.5 . . ?
C26 C25 H25 115.5 . . ?
C16 C15 C14 119.6(7) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C28 C33 H33 119.8 . . ?
C34 C33 C28 120.5(11) . . ?
C34 C33 H33 119.8 . . ?
C27 C36 H36 119.4 . . ?
C27 C36 C35 121.2(11) . . ?
C35 C36 H36 119.4 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.5(12) . . ?
C35 C34 H34 120.7 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0(12) . . ?
C34 C35 H35 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O2 C26 C27 -173.1(4) . . . . ?
Rh1 O2 C26 C25 7.0(9) . . . . ?
Rh1 O1 C24 C23 -174.9(4) . . . . ?
Rh1 O1 C24 C25 2.7(9) . . . . ?
Rh1 N1 C7 C6 -2.0(7) . . . . ?
Rh1 N1 C7 C8 -178.6(5) . . . . ?
Rh1 N1 C11 C10 178.5(5) . . . . ?
Rh1 N2 C18 C17 -3.7(7) . . . . ?
Rh1 N2 C18 C19 177.5(4) . . . . ?
Rh1 N2 C22 C21 -176.8(5) . . . . ?
Rh1 C1 C6 C7 0.2(7) . . . . ?
Rh1 C1 C6 C5 -179.8(5) . . . . ?
Rh1 C1 C2 C3 179.9(5) . . . . ?
Rh1 C12 C13 C14 -179.9(5) . . . . ?
O2 C26 C25 C24 -4.5(12) . . . . ?
O1 C24 C25 C26 -1.0(12) . . . . ?
N1 C7 C8 C9 -0.6(10) . . . . ?
N1 C11 C10 C9 0.8(10) . . . . ?
N2 C18 C17 C12 3.0(8) . . . . ?
N2 C18 C17 C16 -178.2(6) . . . . ?
N2 C18 C19 C20 -0.3(9) . . . . ?
N2 C22 C21 C20 -0.4(9) . . . . ?
C1 C6 C7 N1 1.2(8) . . . . ?
C1 C6 C7 C8 177.6(6) . . . . ?
C1 C6 C5 C4 -0.5(10) . . . . ?
C1 C2 C3 C4 0.9(10) . . . . ?
C18 N2 C22 C21 -0.5(9) . . . . ?
C18 C17 C12 Rh1 -0.9(7) . . . . ?
C18 C17 C12 C13 -179.0(5) . . . . ?
C18 C17 C16 C15 -179.1(6) . . . . ?
C18 C19 C20 C21 -0.6(9) . . . . ?
C17 C18 C19 C20 -179.0(6) . . . . ?
C17 C12 C13 C14 -2.1(9) . . . . ?
C17 C16 C15 C14 -1.5(11) . . . . ?
C12 C17 C16 C15 -0.5(10) . . . . ?
C12 C13 C14 C15 0.2(10) . . . . ?
C6 C1 C2 C3 -2.1(9) . . . . ?
C6 C7 C8 C9 -176.8(6) . . . . ?
C6 C5 C4 C3 -0.8(10) . . . . ?
C7 N1 C11 C10 -1.1(10) . . . . ?
C7 C6 C5 C4 179.5(6) . . . . ?
C7 C8 C9 C10 0.3(10) . . . . ?
C19 C18 C17 C12 -178.3(6) . . . . ?
C19 C18 C17 C16 0.5(10) . . . . ?
C5 C6 C7 N1 -178.8(6) . . . . ?
C5 C6 C7 C8 -2.4(10) . . . . ?
C2 C1 C6 C7 -178.1(5) . . . . ?
C2 C1 C6 C5 1.9(9) . . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
C22 N2 C18 C17 179.7(5) . . . . ?
C22 N2 C18 C19 0.9(9) . . . . ?
C22 C21 C20 C19 1.0(10) . . . . ?
C13 C14 C15 C16 1.6(11) . . . . ?
C11 N1 C7 C6 177.6(5) . . . . ?
C11 N1 C7 C8 1.0(9) . . . . ?
C8 C9 C10 C11 -0.4(10) . . . . ?
C16 C17 C12 Rh1 -179.7(5) . . . . ?
C16 C17 C12 C13 2.3(10) . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C28 C27 C26 O2 -18.9(8) . . . . ?
C28 C27 C26 C25 161.0(6) . . . . ?
C28 C27 C36 C35 16.9(14) . . . . ?
C28 C33 C34 C35 3.9(18) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C27 C28 C33 C34 -1.0(17) . . . . ?
C27 C32 C31 C30 0.0 . . . . ?
C27 C26 C25 C24 175.7(7) . . . . ?
C27 C36 C35 C34 -14.4(17) . . . . ?
C32 C27 C26 O2 152.4(5) . . . . ?
C32 C27 C26 C25 -27.7(8) . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C29 C28 C27 C32 0.0 . . . . ?
C29 C28 C27 C26 171.5(6) . . . . ?
C26 C27 C32 C31 -171.1(7) . . . . ?
C26 C27 C36 C35 -178.9(9) . . . . ?
C23 C24 C25 C26 176.5(7) . . . . ?
C33 C28 C27 C26 -174.7(8) . . . . ?
C33 C28 C27 C36 -9.3(12) . . . . ?
C33 C34 C35 C36 3.5(18) . . . . ?
C36 C27 C26 O2 177.0(8) . . . . ?
C36 C27 C26 C25 -3.1(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.241 278.2 136.7 ?
2 0.500 0.000 -0.336 278.2 136.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, Hexane'
####################################################################### 
# 
# 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_mk3
_database_code_depnum_ccdc_archive 'CCDC 2093183'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2021-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H32 Cl2 N4 Rh2'
_chemical_formula_sum            'C44 H32 Cl2 N4 Rh2'
_chemical_formula_weight         893.45
_chemical_melting_point          ?
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'
Rh Rh -1.1178 0.9187 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   13.4265(12)
_cell_length_b                   13.9065(11)
_cell_length_c                   24.1630(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.936(3)
_cell_angle_gamma                90
_cell_volume                     4487.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7857
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0668 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.8678.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44352
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.666
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7246
_reflns_number_total             9749
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.175
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         9749
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.027
_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)+(0.0597P)²+21.8909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1503
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Rh2-N6 \\sim Rh2-N5
 with sigma of 0.02
 Rh2-C51 \\sim Rh2-C45
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(C17) = Uanis(C12) = Uanis(C24) = Uanis(C16) = Uanis(C28) =
Uanis(C15) = Uanis(C13) = Uanis(C25) = Uanis(C14) = Uanis(C27) = Uanis(C26) =
Uanis(N3) = Uanis(C33) = Uanis(C32) = Uanis(C31) = Uanis(C30) = Uanis(C29) =
Uanis(C23) = Uanis(C22) = Uanis(C21) = Uanis(C20) = Uanis(C19) = Uanis(C18)
Uanis(N6) = Uanis(C45) = Uanis(C62) = Uanis(C56) = Uanis(C63) = Uanis(C61) =
Uanis(C46) = Uanis(C47) = Uanis(C65) = Uanis(C55) = Uanis(C59) = Uanis(C54) =
Uanis(C51) = Uanis(C52) = Uanis(C53) = Uanis(C48) = Uanis(C49) = Uanis(C50) =
Uanis(C57) = Uanis(C58) = Uanis(C64) = Uanis(C60) = Uanis(C66) = Uanis(N5)
4. Others
 Fixed Sof: N6(0.5) N2(0.5) C17(0.5) C45(0.5) C12(0.5) C24(0.5) C62(0.5)
 C16(0.5) H16(0.5) C28(0.5) H28(0.5) C56(0.5) C63(0.5) H63(0.5) C15(0.5)
 H15(0.5) C61(0.5) H61(0.5) C46(0.5) H46(0.5) C13(0.5) H13(0.5) C47(0.5)
 H47(0.5) C25(0.5) H25(0.5) C14(0.5) H14(0.5) C65(0.5) H65(0.5) C27(0.5)
 H27(0.5) C55(0.5) H55(0.5) C26(0.5) H26(0.5) C59(0.5) H59(0.5) C54(0.5)
 H54(0.5) N3(0.5) C33(0.5) H33(0.5) C32(0.5) H32(0.5) C31(0.5) H31(0.5)
 C30(0.5) H30(0.5) C29(0.5) C23(0.5) C22(0.5) H22(0.5) C21(0.5) H21(0.5)
 C20(0.5) H20(0.5) C19(0.5) H19(0.5) C18(0.5) C51(0.5) C52(0.5) H52(0.5)
 C53(0.5) H53(0.5) C48(0.5) H48(0.5) C49(0.5) H49(0.5) C50(0.5) C57(0.5)
 C58(0.5) H58(0.5) C64(0.5) H64(0.5) C60(0.5) H60(0.5) C66(0.5) H66(0.5) N5(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C35(H35), C11(H11), C5(H5), C2(H2), C16(H16),
 C36(H36), C44(H44), C28(H28), C63(H63), C15(H15), C37(H37), C10(H10), C43(H43),
  C61(H61), C46(H46), C41(H41), C42(H42), C9(H9), C38(H38), C13(H13), C47(H47),
 C25(H25), C14(H14), C65(H65), C27(H27), C55(H55), C26(H26), C59(H59), C54(H54),
  C33(H33), C32(H32), C31(H31), C30(H30), C22(H22), C21(H21), C20(H20),
 C19(H19), C52(H52), C53(H53), C48(H48), C49(H49), C58(H58), C64(H64), C60(H60),
  C66(H66)
;
_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
Rh1 Rh 0.51826(3) 0.36062(3) 0.32845(2) 0.02386(11) Uani 1 1 d . . . . .
Rh2 Rh 0.48136(3) 0.36834(3) 0.17142(2) 0.02721(11) Uani 1 1 d D . . . .
Cl1 Cl 0.40899(9) 0.27163(8) 0.24905(4) 0.0248(2) Uani 1 1 d . . . . .
Cl2 Cl 0.57679(9) 0.46415(9) 0.25150(4) 0.0276(3) Uani 1 1 d . . . . .
N4 N 0.3639(4) 0.4621(3) 0.16787(18) 0.0357(11) Uani 1 1 d . . . . .
N1 N 0.4043(3) 0.4525(3) 0.34335(18) 0.0304(9) Uani 1 1 d . . . . .
N6 N 0.5909(11) 0.2643(10) 0.1695(6) 0.0350(6) Uani 0.5 1 d D . P A 2
N2 N 0.6308(11) 0.2590(7) 0.3285(5) 0.0288(6) Uani 0.5 1 d . . P B 2
C34 C 0.3971(4) 0.3096(4) 0.1081(2) 0.0331(12) Uani 1 1 d . . . . .
C3 C 0.7283(5) 0.4902(4) 0.4548(2) 0.0419(14) Uani 1 1 d . . . . .
H3 H 0.796388 0.483871 0.469528 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5377(9) 0.1907(10) 0.3955(5) 0.0288(6) Uani 0.5 1 d . . P B 2
C45 C 0.5433(10) 0.4407(9) 0.1144(5) 0.0350(6) Uani 0.5 1 d D . P A 1
C6 C 0.5316(4) 0.5099(4) 0.4105(2) 0.0308(11) Uani 1 1 d . . . . .
C39 C 0.3031(5) 0.3538(4) 0.0967(2) 0.0354(13) Uani 1 1 d . . . . .
C4 C 0.6704(5) 0.5589(4) 0.4755(2) 0.0439(14) Uani 1 1 d . . . . .
H4 H 0.698262 0.599733 0.504645 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4758(11) 0.2693(14) 0.3848(8) 0.0288(6) Uani 0.5 1 d . . P B 2
C1 C 0.5888(4) 0.4383(4) 0.3892(2) 0.0299(11) Uani 1 1 d . . . . .
C8 C 0.3582(5) 0.5838(4) 0.3993(3) 0.0441(15) Uani 1 1 d . . . . .
H8 H 0.374516 0.628477 0.428598 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4219(5) 0.2369(4) 0.0726(2) 0.0435(15) Uani 1 1 d . . . . .
H35 H 0.485826 0.207271 0.078582 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4294(4) 0.5172(3) 0.3846(2) 0.0296(11) Uani 1 1 d . . . . .
C11 C 0.3131(4) 0.4513(4) 0.3170(2) 0.0398(13) Uani 1 1 d . . . . .
H11 H 0.297497 0.404792 0.288657 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5713(5) 0.5696(4) 0.4545(2) 0.0389(13) Uani 1 1 d . . . . .
H5 H 0.530379 0.616678 0.469574 0.047 Uiso 1 1 calc R U . . .
C2 C 0.6894(5) 0.4290(4) 0.4123(2) 0.0388(13) Uani 1 1 d . . . . .
H2 H 0.730746 0.380705 0.398809 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2855(5) 0.4367(4) 0.1309(2) 0.0429(15) Uani 1 1 d . . . . .
C24 C 0.6213(10) 0.1829(8) 0.3631(5) 0.0288(6) Uani 0.5 1 d . . P B 2
C62 C 0.6650(11) 0.2814(9) 0.1353(5) 0.0350(6) Uani 0.5 1 d . . P A 2
C16 C 0.5179(9) 0.1196(8) 0.4373(5) 0.0288(6) Uani 0.5 1 d . . P B 2
H16 H 0.560602 0.065481 0.443961 0.035 Uiso 0.5 1 calc R U P B 2
C36 C 0.3544(6) 0.2066(5) 0.0283(2) 0.0533(18) Uani 1 1 d . . . . .
H36 H 0.372449 0.156267 0.004734 0.064 Uiso 1 1 calc R U . . .
C44 C 0.3578(5) 0.5416(4) 0.1993(2) 0.0429(14) Uani 1 1 d . . . . .
H44 H 0.414347 0.560429 0.223776 0.051 Uiso 1 1 calc R U . . .
C28 C 0.7074(9) 0.2663(7) 0.2989(5) 0.0288(6) Uani 0.5 1 d . . P B 2
H28 H 0.710745 0.319920 0.274781 0.035 Uiso 0.5 1 calc R U P B 2
C56 C 0.6507(10) 0.3683(9) 0.1030(5) 0.0350(6) Uani 0.5 1 d . . P A 2
C63 C 0.7463(9) 0.2134(10) 0.1296(5) 0.0350(6) Uani 0.5 1 d . . P A 2
H63 H 0.797666 0.226293 0.106363 0.042 Uiso 0.5 1 calc R U P A 2
C15 C 0.4392(9) 0.1313(8) 0.4663(5) 0.0288(6) Uani 0.5 1 d . . P B 2
H15 H 0.428974 0.087916 0.495539 0.035 Uiso 0.5 1 calc R U P B 2
C37 C 0.2618(6) 0.2492(5) 0.0186(3) 0.055(2) Uani 1 1 d . . . . .
H37 H 0.216265 0.228307 -0.011674 0.066 Uiso 1 1 calc R U . . .
C10 C 0.2390(5) 0.5154(5) 0.3292(3) 0.0535(17) Uani 1 1 d . . . . .
H10 H 0.173630 0.513099 0.310014 0.064 Uiso 1 1 calc R U . . .
C43 C 0.2706(6) 0.5971(5) 0.1967(3) 0.0565(19) Uani 1 1 d . . . . .
H43 H 0.267224 0.652245 0.219686 0.068 Uiso 1 1 calc R U . . .
C61 C 0.6034(11) 0.1909(11) 0.1855(5) 0.0350(6) Uani 0.5 1 d . . P A 1
H61 H 0.552890 0.169174 0.207344 0.042 Uiso 0.5 1 calc R U P A 1
C46 C 0.5091(9) 0.5276(9) 0.0891(5) 0.0350(6) Uani 0.5 1 d . . P A 1
H46 H 0.450625 0.558986 0.098931 0.042 Uiso 0.5 1 calc R U P A 1
C41 C 0.1969(5) 0.4901(5) 0.1273(3) 0.0553(18) Uani 1 1 d . . . . .
H41 H 0.141309 0.471361 0.102140 0.066 Uiso 1 1 calc R U . . .
C42 C 0.1904(6) 0.5704(5) 0.1606(3) 0.062(2) Uani 1 1 d . . . . .
H42 H 0.130270 0.606887 0.158239 0.074 Uiso 1 1 calc R U . . .
C9 C 0.2645(5) 0.5831(5) 0.3707(3) 0.0571(18) Uani 1 1 d . . . . .
H9 H 0.216442 0.629414 0.379331 0.069 Uiso 1 1 calc R U . . .
C38 C 0.2351(6) 0.3214(4) 0.0523(2) 0.0501(17) Uani 1 1 d . . . . .
H38 H 0.170598 0.349854 0.045903 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3893(9) 0.2755(9) 0.4140(5) 0.0288(6) Uani 0.5 1 d . . P B 2
H13 H 0.342983 0.326586 0.406202 0.035 Uiso 0.5 1 calc R U P B 2
C47 C 0.5666(9) 0.5658(9) 0.0480(5) 0.0350(6) Uani 0.5 1 d . . P A 1
H47 H 0.547833 0.626393 0.031988 0.042 Uiso 0.5 1 calc R U P A 1
C25 C 0.6916(9) 0.1081(8) 0.3643(4) 0.0288(6) Uani 0.5 1 d . . P B 2
H25 H 0.684217 0.052681 0.386469 0.035 Uiso 0.5 1 calc R U P B 2
C14 C 0.3722(9) 0.2062(8) 0.4541(4) 0.0288(6) Uani 0.5 1 d . . P B 2
H14 H 0.313940 0.210668 0.473219 0.035 Uiso 0.5 1 calc R U P B 2
C65 C 0.6688(9) 0.1082(9) 0.1915(5) 0.0350(6) Uani 0.5 1 d . . P A 2
H65 H 0.666066 0.046943 0.208710 0.042 Uiso 0.5 1 calc R U P A 2
C27 C 0.7845(9) 0.1975(8) 0.3018(4) 0.0288(6) Uani 0.5 1 d . . P B 2
H27 H 0.842679 0.206683 0.283200 0.035 Uiso 0.5 1 calc R U P B 2
C55 C 0.7097(9) 0.4002(9) 0.0622(4) 0.0350(6) Uani 0.5 1 d . . P A 2
H55 H 0.768373 0.365583 0.055812 0.042 Uiso 0.5 1 calc R U P A 2
C26 C 0.7718(9) 0.1157(8) 0.3330(4) 0.0288(6) Uani 0.5 1 d . . P B 2
H26 H 0.818534 0.064459 0.332872 0.035 Uiso 0.5 1 calc R U P B 2
C59 C 0.7496(9) 0.1578(10) 0.1408(5) 0.0350(6) Uani 0.5 1 d . . P A 1
H59 H 0.802221 0.116557 0.132093 0.042 Uiso 0.5 1 calc R U P A 1
C54 C 0.6831(9) 0.4830(9) 0.0306(5) 0.0350(6) Uani 0.5 1 d . . P A 2
H54 H 0.722922 0.501861 0.002205 0.042 Uiso 0.5 1 calc R U P A 2
N3 N 0.6408(11) 0.2784(7) 0.3237(5) 0.0288(6) Uani 0.5 1 d . . P B 1
C33 C 0.7206(9) 0.2987(8) 0.2945(5) 0.0288(6) Uani 0.5 1 d . . P B 1
H33 H 0.720183 0.357410 0.274372 0.035 Uiso 0.5 1 calc R U P B 1
C32 C 0.8014(9) 0.2376(8) 0.2928(4) 0.0288(6) Uani 0.5 1 d . . P B 1
H32 H 0.855996 0.253496 0.272443 0.035 Uiso 0.5 1 calc R U P B 1
C31 C 0.7994(9) 0.1503(8) 0.3228(4) 0.0288(6) Uani 0.5 1 d . . P B 1
H31 H 0.852090 0.105060 0.321445 0.035 Uiso 0.5 1 calc R U P B 1
C30 C 0.7236(9) 0.1310(8) 0.3532(5) 0.0288(6) Uani 0.5 1 d . . P B 1
H30 H 0.723420 0.072905 0.373867 0.035 Uiso 0.5 1 calc R U P B 1
C29 C 0.6449(9) 0.1966(8) 0.3545(5) 0.0288(6) Uani 0.5 1 d . . P B 1
C23 C 0.5623(9) 0.1882(10) 0.3897(6) 0.0288(6) Uani 0.5 1 d . . P B 1
C22 C 0.5522(9) 0.1164(8) 0.4274(4) 0.0288(6) Uani 0.5 1 d . . P B 1
H22 H 0.597693 0.063906 0.429569 0.035 Uiso 0.5 1 calc R U P B 1
C21 C 0.4776(9) 0.1186(8) 0.4621(5) 0.0288(6) Uani 0.5 1 d . . P B 1
H21 H 0.470239 0.066820 0.487055 0.035 Uiso 0.5 1 calc R U P B 1
C20 C 0.4125(9) 0.1972(8) 0.4607(4) 0.0288(6) Uani 0.5 1 d . . P B 1
H20 H 0.362144 0.200284 0.485567 0.035 Uiso 0.5 1 calc R U P B 1
C19 C 0.4221(9) 0.2711(9) 0.4226(5) 0.0288(6) Uani 0.5 1 d . . P B 1
H19 H 0.377993 0.324571 0.421540 0.035 Uiso 0.5 1 calc R U P B 1
C18 C 0.4948(11) 0.2673(14) 0.3865(8) 0.0288(6) Uani 0.5 1 d . . P B 1
C51 C 0.5647(10) 0.4230(9) 0.1129(5) 0.0350(6) Uani 0.5 1 d D . P A 2
C52 C 0.5419(9) 0.5057(9) 0.0816(5) 0.0350(6) Uani 0.5 1 d . . P A 2
H52 H 0.484611 0.542114 0.088469 0.042 Uiso 0.5 1 calc R U P A 2
C53 C 0.6008(11) 0.5373(9) 0.0399(5) 0.0350(6) Uani 0.5 1 d . . P A 2
H53 H 0.584140 0.594001 0.019029 0.042 Uiso 0.5 1 calc R U P A 2
C48 C 0.6436(11) 0.5219(9) 0.0313(5) 0.0350(6) Uani 0.5 1 d . . P A 1
H48 H 0.676371 0.548585 0.001848 0.042 Uiso 0.5 1 calc R U P A 1
C49 C 0.6775(9) 0.4385(9) 0.0553(5) 0.0350(6) Uani 0.5 1 d . . P A 1
H49 H 0.735439 0.408607 0.043607 0.042 Uiso 0.5 1 calc R U P A 1
C50 C 0.6270(10) 0.3951(9) 0.0981(5) 0.0350(6) Uani 0.5 1 d . . P A 1
C57 C 0.6552(11) 0.3046(10) 0.1246(5) 0.0350(6) Uani 0.5 1 d . . P A 1
C58 C 0.7353(9) 0.2465(9) 0.1150(5) 0.0350(6) Uani 0.5 1 d . . P A 1
H58 H 0.781392 0.267851 0.090363 0.042 Uiso 0.5 1 calc R U P A 1
C64 C 0.7443(10) 0.1315(9) 0.1592(5) 0.0350(6) Uani 0.5 1 d . . P A 2
H64 H 0.797813 0.087204 0.157679 0.042 Uiso 0.5 1 calc R U P A 2
C60 C 0.6868(9) 0.1310(9) 0.1788(5) 0.0350(6) Uani 0.5 1 d . . P A 1
H60 H 0.698383 0.073915 0.200135 0.042 Uiso 0.5 1 calc R U P A 1
C66 C 0.5968(11) 0.1783(11) 0.1978(5) 0.0350(6) Uani 0.5 1 d . . P A 2
H66 H 0.548789 0.166059 0.223200 0.042 Uiso 0.5 1 calc R U P A 2
N5 N 0.5951(11) 0.2740(10) 0.1626(6) 0.0350(6) Uani 0.5 1 d D . P A 1


_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 Cl1 2.6043(13) . ?
Rh1 Cl2 2.5397(12) . ?
Rh1 N1 2.053(4) . ?
Rh1 N2 2.068(14) . ?
Rh1 C12 1.99(2) . ?
Rh1 C1 1.983(5) . ?
Rh1 N3 2.017(14) . ?
Rh1 C18 1.96(2) . ?
Rh2 Cl1 2.5784(11) . ?
Rh2 Cl2 2.5784(12) . ?
Rh2 N4 2.041(5) . ?
Rh2 N6 2.067(11) . ?
Rh2 C34 1.983(5) . ?
Rh2 C45 1.960(10) . ?
Rh2 C51 2.039(10) . ?
Rh2 N5 2.041(11) . ?
N4 C40 1.355(7) . ?
N4 C44 1.348(7) . ?
N1 C7 1.361(7) . ?
N1 C11 1.320(7) . ?
N6 C62 1.378(17) . ?
N6 C66 1.375(17) . ?
N2 C24 1.362(14) . ?
N2 C28 1.316(16) . ?
C34 C39 1.405(8) . ?
C34 C35 1.389(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(8) . ?
C3 C2 1.393(8) . ?
C17 C12 1.381(19) . ?
C17 C24 1.437(15) . ?
C17 C16 1.457(17) . ?
C45 C46 1.410(17) . ?
C45 C50 1.382(17) . ?
C6 C1 1.389(7) . ?
C6 C7 1.450(8) . ?
C6 C5 1.410(8) . ?
C39 C40 1.451(8) . ?
C39 C38 1.408(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(9) . ?
C12 C13 1.422(19) . ?
C1 C2 1.413(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.403(7) . ?
C8 C9 1.371(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(8) . ?
C5 H5 0.9500 . ?
C2 H2 0.9500 . ?
C40 C41 1.398(9) . ?
C24 C25 1.403(16) . ?
C62 C56 1.442(17) . ?
C62 C63 1.461(19) . ?
C16 H16 0.9500 . ?
C16 C15 1.337(15) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(10) . ?
C44 H44 0.9500 . ?
C44 C43 1.399(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.406(15) . ?
C56 C55 1.398(16) . ?
C56 C51 1.423(17) . ?
C63 H63 0.9500 . ?
C63 C64 1.346(17) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(15) . ?
C37 H37 0.9500 . ?
C37 C38 1.364(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.393(10) . ?
C43 H43 0.9500 . ?
C43 C42 1.367(9) . ?
C61 H61 0.9500 . ?
C61 C60 1.42(2) . ?
C61 N5 1.281(18) . ?
C46 H46 0.9500 . ?
C46 C47 1.422(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(10) . ?
C42 H42 0.9500 . ?
C9 H9 0.9500 . ?
C38 H38 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.403(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.300(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(15) . ?
C14 H14 0.9500 . ?
C65 H65 0.9500 . ?
C65 C64 1.381(15) . ?
C65 C66 1.39(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.384(15) . ?
C55 H55 0.9500 . ?
C55 C54 1.407(18) . ?
C26 H26 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.386(17) . ?
C59 C60 1.363(15) . ?
C54 H54 0.9500 . ?
C54 C53 1.376(17) . ?
N3 C33 1.372(16) . ?
N3 C29 1.357(14) . ?
C33 H33 0.9500 . ?
C33 C32 1.382(15) . ?
C32 H32 0.9500 . ?
C32 C31 1.415(14) . ?
C31 H31 0.9500 . ?
C31 C30 1.343(16) . ?
C30 H30 0.9500 . ?
C30 C29 1.398(16) . ?
C29 C23 1.470(15) . ?
C23 C22 1.368(16) . ?
C23 C18 1.422(18) . ?
C22 H22 0.9500 . ?
C22 C21 1.371(15) . ?
C21 H21 0.9500 . ?
C21 C20 1.398(15) . ?
C20 H20 0.9500 . ?
C20 C19 1.395(15) . ?
C19 H19 0.9500 . ?
C19 C18 1.376(19) . ?
C51 C52 1.393(17) . ?
C52 H52 0.9500 . ?
C52 C53 1.413(16) . ?
C53 H53 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.355(18) . ?
C49 H49 0.9500 . ?
C49 C50 1.428(16) . ?
C50 C57 1.444(17) . ?
C57 C58 1.384(18) . ?
C57 N5 1.353(16) . ?
C58 H58 0.9500 . ?
C64 H64 0.9500 . ?
C60 H60 0.9500 . ?
C66 H66 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Rh1 Cl1 85.61(4) . . ?
N1 Rh1 Cl1 92.95(13) . . ?
N1 Rh1 Cl2 93.92(12) . . ?
N1 Rh1 N2 169.2(3) . . ?
N2 Rh1 Cl1 91.8(4) . . ?
N2 Rh1 Cl2 96.1(3) . . ?
C12 Rh1 Cl1 91.2(5) . . ?
C12 Rh1 Cl2 174.8(5) . . ?
C12 Rh1 N1 90.3(4) . . ?
C12 Rh1 N2 79.9(5) . . ?
C1 Rh1 Cl1 173.65(15) . . ?
C1 Rh1 Cl2 94.15(14) . . ?
C1 Rh1 N1 80.7(2) . . ?
C1 Rh1 N2 94.5(4) . . ?
C1 Rh1 C12 89.4(6) . . ?
C1 Rh1 N3 91.2(4) . . ?
N3 Rh1 Cl1 95.1(4) . . ?
N3 Rh1 Cl2 87.9(3) . . ?
N3 Rh1 N1 171.8(4) . . ?
C18 Rh1 Cl1 95.3(6) . . ?
C18 Rh1 Cl2 169.7(4) . . ?
C18 Rh1 N1 96.2(4) . . ?
C18 Rh1 C1 86.1(6) . . ?
C18 Rh1 N3 81.8(5) . . ?
Cl2 Rh2 Cl1 85.35(4) . . ?
N4 Rh2 Cl1 90.92(13) . . ?
N4 Rh2 Cl2 91.34(12) . . ?
N4 Rh2 N6 174.0(5) . . ?
N4 Rh2 N5 171.6(5) . . ?
N6 Rh2 Cl1 88.5(3) . . ?
N6 Rh2 Cl2 94.5(5) . . ?
C34 Rh2 Cl1 96.82(14) . . ?
C34 Rh2 Cl2 172.63(17) . . ?
C34 Rh2 N4 81.6(2) . . ?
C34 Rh2 N6 92.6(5) . . ?
C34 Rh2 C51 85.9(5) . . ?
C34 Rh2 N5 91.6(6) . . ?
C45 Rh2 Cl1 177.0(4) . . ?
C45 Rh2 Cl2 92.8(5) . . ?
C45 Rh2 N4 91.4(4) . . ?
C45 Rh2 C34 85.3(5) . . ?
C45 Rh2 N5 83.1(5) . . ?
C51 Rh2 Cl1 166.9(4) . . ?
C51 Rh2 Cl2 93.6(4) . . ?
C51 Rh2 N4 102.1(4) . . ?
C51 Rh2 N6 78.6(5) . . ?
N5 Rh2 Cl1 94.8(3) . . ?
N5 Rh2 Cl2 95.2(5) . . ?
Rh2 Cl1 Rh1 93.56(4) . . ?
Rh1 Cl2 Rh2 95.11(4) . . ?
C40 N4 Rh2 113.9(4) . . ?
C44 N4 Rh2 126.3(4) . . ?
C44 N4 C40 119.8(5) . . ?
C7 N1 Rh1 114.0(3) . . ?
C11 N1 Rh1 125.4(4) . . ?
C11 N1 C7 120.6(5) . . ?
C62 N6 Rh2 116.9(9) . . ?
C66 N6 Rh2 127.0(9) . . ?
C66 N6 C62 116.1(11) . . ?
C24 N2 Rh1 114.6(9) . . ?
C28 N2 Rh1 123.9(7) . . ?
C28 N2 C24 121.4(11) . . ?
C39 C34 Rh2 113.6(4) . . ?
C35 C34 Rh2 128.5(5) . . ?
C35 C34 C39 117.7(5) . . ?
C4 C3 H3 119.5 . . ?
C4 C3 C2 121.1(6) . . ?
C2 C3 H3 119.5 . . ?
C12 C17 C24 116.5(12) . . ?
C12 C17 C16 121.1(11) . . ?
C24 C17 C16 122.4(11) . . ?
C46 C45 Rh2 127.0(8) . . ?
C50 C45 Rh2 112.4(9) . . ?
C50 C45 C46 120.5(10) . . ?
C1 C6 C7 115.2(5) . . ?
C1 C6 C5 121.4(5) . . ?
C5 C6 C7 123.4(5) . . ?
C34 C39 C40 115.6(5) . . ?
C34 C39 C38 120.6(6) . . ?
C38 C39 C40 123.8(6) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C17 C12 Rh1 115.1(10) . . ?
C17 C12 C13 117.5(14) . . ?
C13 C12 Rh1 127.4(11) . . ?
C6 C1 Rh1 115.1(4) . . ?
C6 C1 C2 117.5(5) . . ?
C2 C1 Rh1 127.3(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C9 C8 C7 118.8(6) . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.1(7) . . ?
C36 C35 H35 119.5 . . ?
N1 C7 C6 114.9(4) . . ?
N1 C7 C8 119.9(5) . . ?
C8 C7 C6 125.2(5) . . ?
N1 C11 H11 118.7 . . ?
N1 C11 C10 122.6(6) . . ?
C10 C11 H11 118.7 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.2(5) . . ?
C4 C5 H5 120.4 . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
N4 C40 C39 114.9(5) . . ?
N4 C40 C41 120.0(6) . . ?
C41 C40 C39 125.1(5) . . ?
N2 C24 C17 113.8(11) . . ?
N2 C24 C25 118.9(10) . . ?
C25 C24 C17 127.3(10) . . ?
N6 C62 C56 113.9(12) . . ?
N6 C62 C63 122.6(10) . . ?
C56 C62 C63 123.3(11) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.5(10) . . ?
C15 C16 H16 120.3 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(6) . . ?
C37 C36 H36 119.8 . . ?
N4 C44 H44 119.1 . . ?
N4 C44 C43 121.8(6) . . ?
C43 C44 H44 119.1 . . ?
N2 C28 H28 118.9 . . ?
N2 C28 C27 122.2(10) . . ?
C27 C28 H28 118.9 . . ?
C55 C56 C62 126.5(12) . . ?
C55 C56 C51 118.5(11) . . ?
C51 C56 C62 114.9(11) . . ?
C62 C63 H63 121.9 . . ?
C64 C63 C62 116.1(10) . . ?
C64 C63 H63 121.9 . . ?
C16 C15 H15 119.6 . . ?
C16 C15 C14 120.7(10) . . ?
C14 C15 H15 119.6 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(6) . . ?
C38 C37 H37 119.8 . . ?
C11 C10 H10 121.4 . . ?
C11 C10 C9 117.3(6) . . ?
C9 C10 H10 121.4 . . ?
C44 C43 H43 120.7 . . ?
C42 C43 C44 118.6(6) . . ?
C42 C43 H43 120.7 . . ?
C60 C61 H61 119.5 . . ?
N5 C61 H61 119.5 . . ?
N5 C61 C60 121.0(11) . . ?
C45 C46 H46 121.7 . . ?
C45 C46 C47 116.6(11) . . ?
C47 C46 H46 121.7 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(6) . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 119.8(7) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C8 C9 C10 120.8(6) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0(7) . . ?
C37 C38 H38 120.0 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(11) . . ?
C14 C13 H13 119.9 . . ?
C46 C47 H47 118.4 . . ?
C48 C47 C46 123.2(12) . . ?
C48 C47 H47 118.4 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(10) . . ?
C26 C25 H25 120.2 . . ?
C15 C14 C13 120.9(10) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C64 C65 H65 121.4 . . ?
C64 C65 C66 117.1(11) . . ?
C66 C65 H65 121.4 . . ?
C28 C27 H27 121.5 . . ?
C26 C27 C28 117.1(10) . . ?
C26 C27 H27 121.5 . . ?
C56 C55 H55 119.6 . . ?
C56 C55 C54 120.8(12) . . ?
C54 C55 H55 119.6 . . ?
C25 C26 C27 120.5(10) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C58 C59 H59 120.7 . . ?
C60 C59 H59 120.7 . . ?
C60 C59 C58 118.7(12) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 C55 121.6(11) . . ?
C53 C54 H54 119.2 . . ?
C33 N3 Rh1 126.7(7) . . ?
C29 N3 Rh1 115.5(9) . . ?
C29 N3 C33 117.7(11) . . ?
N3 C33 H33 118.5 . . ?
N3 C33 C32 123.1(10) . . ?
C32 C33 H33 118.5 . . ?
C33 C32 H32 121.5 . . ?
C33 C32 C31 117.1(10) . . ?
C31 C32 H32 121.5 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.5(10) . . ?
C30 C31 H31 119.8 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0(10) . . ?
C29 C30 H30 120.0 . . ?
N3 C29 C30 121.5(10) . . ?
N3 C29 C23 113.2(11) . . ?
C30 C29 C23 125.3(10) . . ?
C22 C23 C29 125.2(11) . . ?
C22 C23 C18 119.6(11) . . ?
C18 C23 C29 114.9(12) . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C21 121.4(10) . . ?
C21 C22 H22 119.3 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.8(10) . . ?
C20 C21 H21 120.1 . . ?
C21 C20 H20 120.3 . . ?
C19 C20 C21 119.4(10) . . ?
C19 C20 H20 120.3 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(11) . . ?
C18 C19 H19 119.6 . . ?
C23 C18 Rh1 113.8(11) . . ?
C19 C18 Rh1 127.3(11) . . ?
C19 C18 C23 118.9(14) . . ?
C56 C51 Rh2 115.5(8) . . ?
C52 C51 Rh2 125.3(9) . . ?
C52 C51 C56 119.1(10) . . ?
C51 C52 H52 118.8 . . ?
C51 C52 C53 122.4(12) . . ?
C53 C52 H52 118.8 . . ?
C54 C53 C52 117.6(11) . . ?
C54 C53 H53 121.2 . . ?
C52 C53 H53 121.2 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(12) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.5(12) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C49 118.2(11) . . ?
C45 C50 C57 117.2(11) . . ?
C49 C50 C57 124.5(12) . . ?
C58 C57 C50 127.4(12) . . ?
N5 C57 C50 115.3(12) . . ?
N5 C57 C58 117.2(11) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 C59 121.3(10) . . ?
C57 C58 H58 119.4 . . ?
C63 C64 C65 123.7(12) . . ?
C63 C64 H64 118.1 . . ?
C65 C64 H64 118.1 . . ?
C61 C60 H60 121.1 . . ?
C59 C60 C61 117.9(12) . . ?
C59 C60 H60 121.1 . . ?
N6 C66 C65 124.0(10) . . ?
N6 C66 H66 118.0 . . ?
C65 C66 H66 118.0 . . ?
C61 N5 Rh2 124.5(9) . . ?
C61 N5 C57 123.1(11) . . ?
C57 N5 Rh2 111.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 N1 C7 C6 0.1(5) . . . . ?
Rh1 N1 C7 C8 -179.5(4) . . . . ?
Rh1 N1 C11 C10 179.8(5) . . . . ?
Rh1 N2 C24 C17 -3.5(15) . . . . ?
Rh1 N2 C24 C25 177.3(9) . . . . ?
Rh1 N2 C28 C27 177.4(9) . . . . ?
Rh1 C12 C13 C14 -177.7(11) . . . . ?
Rh1 C1 C2 C3 179.5(4) . . . . ?
Rh1 N3 C33 C32 -179.2(9) . . . . ?
Rh1 N3 C29 C30 177.3(10) . . . . ?
Rh1 N3 C29 C23 -5.2(15) . . . . ?
Rh2 N4 C40 C39 -6.1(6) . . . . ?
Rh2 N4 C40 C41 174.9(5) . . . . ?
Rh2 N4 C44 C43 -174.8(5) . . . . ?
Rh2 N6 C62 C56 -3.8(18) . . . . ?
Rh2 N6 C62 C63 -179.4(10) . . . . ?
Rh2 N6 C66 C65 175.1(12) . . . . ?
Rh2 C34 C39 C40 2.8(6) . . . . ?
Rh2 C34 C39 C38 179.0(4) . . . . ?
Rh2 C34 C35 C36 -177.2(4) . . . . ?
Rh2 C45 C46 C47 -179.2(10) . . . . ?
Rh2 C45 C50 C49 177.9(10) . . . . ?
Rh2 C45 C50 C57 0.1(16) . . . . ?
Rh2 C51 C52 C53 -177.2(10) . . . . ?
N4 C40 C41 C42 1.7(10) . . . . ?
N4 C44 C43 C42 -1.2(11) . . . . ?
N1 C11 C10 C9 0.5(10) . . . . ?
N6 C62 C56 C55 -175.2(14) . . . . ?
N6 C62 C56 C51 1.8(18) . . . . ?
N6 C62 C63 C64 0.9(19) . . . . ?
N2 C24 C25 C26 3.7(18) . . . . ?
N2 C28 C27 C26 6.4(17) . . . . ?
C34 C39 C40 N4 2.3(7) . . . . ?
C34 C39 C40 C41 -178.7(6) . . . . ?
C34 C39 C38 C37 -2.7(8) . . . . ?
C34 C35 C36 C37 0.7(9) . . . . ?
C3 C4 C5 C6 -1.4(8) . . . . ?
C17 C12 C13 C14 4(2) . . . . ?
C17 C24 C25 C26 -175.4(12) . . . . ?
C17 C16 C15 C14 4.8(18) . . . . ?
C45 C46 C47 C48 4.1(18) . . . . ?
C45 C50 C57 C58 179.9(13) . . . . ?
C45 C50 C57 N5 0.3(19) . . . . ?
C6 C1 C2 C3 -0.1(8) . . . . ?
C39 C34 C35 C36 -2.2(8) . . . . ?
C39 C40 C41 C42 -177.2(6) . . . . ?
C4 C3 C2 C1 1.1(9) . . . . ?
C12 C17 C24 N2 4.0(19) . . . . ?
C12 C17 C24 C25 -176.9(14) . . . . ?
C12 C17 C16 C15 -1(2) . . . . ?
C12 C13 C14 C15 0.4(18) . . . . ?
C1 C6 C7 N1 0.3(6) . . . . ?
C1 C6 C7 C8 179.9(5) . . . . ?
C1 C6 C5 C4 2.4(8) . . . . ?
C35 C34 C39 C40 -173.0(5) . . . . ?
C35 C34 C39 C38 3.2(7) . . . . ?
C35 C36 C37 C38 -0.1(9) . . . . ?
C7 N1 C11 C10 0.7(8) . . . . ?
C7 C6 C1 Rh1 -0.5(6) . . . . ?
C7 C6 C1 C2 179.1(4) . . . . ?
C7 C6 C5 C4 -178.4(5) . . . . ?
C7 C8 C9 C10 2.4(10) . . . . ?
C11 N1 C7 C6 179.3(5) . . . . ?
C11 N1 C7 C8 -0.3(7) . . . . ?
C11 C10 C9 C8 -2.1(10) . . . . ?
C5 C6 C1 Rh1 178.8(4) . . . . ?
C5 C6 C1 C2 -1.6(7) . . . . ?
C5 C6 C7 N1 -179.0(5) . . . . ?
C5 C6 C7 C8 0.6(8) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C40 N4 C44 C43 3.0(9) . . . . ?
C40 C39 C38 C37 173.1(6) . . . . ?
C40 C41 C42 C43 0.0(11) . . . . ?
C24 N2 C28 C27 -1.1(19) . . . . ?
C24 C17 C12 Rh1 -2.6(18) . . . . ?
C24 C17 C12 C13 176.3(13) . . . . ?
C24 C17 C16 C15 179.6(12) . . . . ?
C24 C25 C26 C27 1.8(17) . . . . ?
C62 N6 C66 C65 -3(2) . . . . ?
C62 C56 C55 C54 175.1(12) . . . . ?
C62 C56 C51 Rh2 1.0(16) . . . . ?
C62 C56 C51 C52 -176.9(12) . . . . ?
C62 C63 C64 C65 2.9(18) . . . . ?
C16 C17 C12 Rh1 177.7(11) . . . . ?
C16 C17 C12 C13 -3(2) . . . . ?
C16 C17 C24 N2 -176.3(12) . . . . ?
C16 C17 C24 C25 3(2) . . . . ?
C16 C15 C14 C13 -4.7(18) . . . . ?
C36 C37 C38 C39 1.2(9) . . . . ?
C44 N4 C40 C39 175.8(5) . . . . ?
C44 N4 C40 C41 -3.2(9) . . . . ?
C44 C43 C42 C41 -0.3(12) . . . . ?
C28 N2 C24 C17 175.2(12) . . . . ?
C28 N2 C24 C25 -4.0(19) . . . . ?
C28 C27 C26 C25 -6.6(16) . . . . ?
C56 C62 C63 C64 -174.2(12) . . . . ?
C56 C55 C54 C53 2.4(17) . . . . ?
C56 C51 C52 C53 0(2) . . . . ?
C63 C62 C56 C55 0(2) . . . . ?
C63 C62 C56 C51 177.3(12) . . . . ?
C46 C45 C50 C49 0(2) . . . . ?
C46 C45 C50 C57 -177.7(12) . . . . ?
C46 C47 C48 C49 -4.4(18) . . . . ?
C9 C8 C7 N1 -1.2(8) . . . . ?
C9 C8 C7 C6 179.2(5) . . . . ?
C38 C39 C40 N4 -173.8(5) . . . . ?
C38 C39 C40 C41 5.2(9) . . . . ?
C47 C48 C49 C50 2.4(18) . . . . ?
C55 C56 C51 Rh2 178.2(10) . . . . ?
C55 C56 C51 C52 0(2) . . . . ?
C55 C54 C53 C52 -1.6(17) . . . . ?
N3 C33 C32 C31 0.4(17) . . . . ?
N3 C29 C23 C22 -175.5(13) . . . . ?
N3 C29 C23 C18 -1.5(18) . . . . ?
C33 N3 C29 C30 -5.0(19) . . . . ?
C33 N3 C29 C23 172.5(11) . . . . ?
C33 C32 C31 C30 -2.8(16) . . . . ?
C32 C31 C30 C29 1.3(17) . . . . ?
C31 C30 C29 N3 2.8(19) . . . . ?
C31 C30 C29 C23 -174.4(12) . . . . ?
C30 C29 C23 C22 2(2) . . . . ?
C30 C29 C23 C18 175.9(13) . . . . ?
C29 N3 C33 C32 3.4(18) . . . . ?
C29 C23 C22 C21 174.1(12) . . . . ?
C29 C23 C18 Rh1 7.6(17) . . . . ?
C29 C23 C18 C19 -172.6(13) . . . . ?
C23 C22 C21 C20 -2.4(18) . . . . ?
C22 C23 C18 Rh1 -178.0(11) . . . . ?
C22 C23 C18 C19 2(2) . . . . ?
C22 C21 C20 C19 2.2(17) . . . . ?
C21 C20 C19 C18 0.0(19) . . . . ?
C20 C19 C18 Rh1 177.9(11) . . . . ?
C20 C19 C18 C23 -2(2) . . . . ?
C18 C23 C22 C21 0(2) . . . . ?
C51 C56 C55 C54 -1.7(18) . . . . ?
C51 C52 C53 C54 0.2(18) . . . . ?
C48 C49 C50 C45 -0.3(18) . . . . ?
C48 C49 C50 C57 177.4(12) . . . . ?
C49 C50 C57 C58 2(2) . . . . ?
C49 C50 C57 N5 -177.4(14) . . . . ?
C50 C45 C46 C47 -1.8(19) . . . . ?
C50 C57 C58 C59 -175.5(12) . . . . ?
C50 C57 N5 Rh2 -0.5(17) . . . . ?
C50 C57 N5 C61 172.6(15) . . . . ?
C58 C59 C60 C61 6.7(17) . . . . ?
C58 C57 N5 Rh2 179.9(10) . . . . ?
C58 C57 N5 C61 -7(2) . . . . ?
C64 C65 C66 N6 7(2) . . . . ?
C60 C61 N5 Rh2 -177.8(11) . . . . ?
C60 C61 N5 C57 10(2) . . . . ?
C60 C59 C58 C57 -4.3(18) . . . . ?
C66 N6 C62 C56 174.9(13) . . . . ?
C66 N6 C62 C63 -1(2) . . . . ?
C66 C65 C64 C63 -6.6(18) . . . . ?
N5 C61 C60 C59 -10(2) . . . . ?
N5 C57 C58 C59 4(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 628.0 220.7 '4 CHCl3'
2 0.500 0.000 1.000 628.0 220.7 '4 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
####################################################################### 
# 
# 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_mk52
_database_code_depnum_ccdc_archive 'CCDC 2093187'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_audit_creation_date             2021-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H20 F3 N2 O2 Rh S'
_chemical_formula_sum            'C30 H20 F3 N2 O2 Rh S'
_chemical_formula_weight         632.45
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
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'

_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                   15.4022(5)
_cell_length_b                   20.3286(6)
_cell_length_c                   17.4956(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.9990(10)
_cell_angle_gamma                90
_cell_volume                     5042.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1049 before and 0.0498 after correction.
The Ratio of minimum to maximum transmission is 0.9044.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         2.004
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10248
_reflns_number_total             12448
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.531
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         12448
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+7.8584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C31-C00S
 1.462 with sigma of 0.001
 C025-C005
 1.41 with sigma of 0.005
 C33-C32
 1.36 with sigma of 0.005
 C01K-C025
 2.3 with sigma of 0.02
 C34-C32
 1.4 with sigma of 0.005
 C01K-C005
 1.38 with sigma of 0.001
 C005-C026
 2.3 with sigma of 0.01
 S4-C31 = S4-C33
 1.71 with sigma of 0.005
 C34-C31
 1.38 with sigma of 0.001
 C026-C025
 1.36 with sigma of 0.005
 S004-C026
 1.7 with sigma of 0.02
 S004-C026 = S004-C01K
 1.69 with sigma of 0.001
 C01K-C00S
 1.462 with sigma of 0.001
 C01K-C00S \\sim C31-C00S
 with sigma of 0.005
 S004-C01K \\sim S004-C026 \\sim S4-C31 \\sim S4-C33
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(S004) = Uanis(C005) = Uanis(C025) = Uanis(C026) = Uanis(C32) = Uanis(C31)
= Uanis(S4) = Uanis(C33) = Uanis(C34) = Uanis(C01K)
4. Others
 Fixed Sof: S004(0.5) C005(0.5) H005(0.5) C01K(0.5) C025(0.5) H025(0.5)
 C026(0.5) H026(0.5) C32(0.5) H32(0.5) C31(0.5) S4(0.5) C33(0.5) H33(0.5)
 C34(0.5) H34(0.5)
 Fixed X: C01K(0.76845)
 Fixed Y: C01K(0.395161)
 Fixed Z: C01K(0.52062)
5.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C3(H3), C00T(H00T), C2(H2), C28(H28), C012(H012), C013(H013),
 C13(H13), C015(H015), C016(H016), C8(H8), C018(H018), C019(H019), C01A(H01A),
 C5(H5), C01E(H01E), C01F(H01F), C22(H22), C10(H10), C25(H25), C16(H16),
 C01N(H01N), C14(H14), C01P(H01P), C20(H20), C01R(H01R), C29(H29), C30(H30),
 C4(H4), C01V(H01V), C11(H11), C9(H9), C15(H15), C020(H020), C19(H19), C21(H21),
  C023(H023), C024(H024), C025(H025), C026(H026), C32(H32), C33(H33), C34(H34)
;
_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
Rh01 Rh 0.61939(2) 0.21639(2) 0.54698(2) 0.01597(5) Uani 1 1 d . . . . .
Rh1 Rh 0.14096(2) 0.22987(2) 0.29262(2) 0.01671(6) Uani 1 1 d . . . . .
S1 S -0.10537(5) 0.36712(3) 0.32811(5) 0.02452(15) Uani 1 1 d . . . . .
S004 S 0.76170(13) 0.47876(4) 0.51176(13) 0.0256(2) Uani 0.5 1 d D . P A 1
C005 C 0.8559(3) 0.3755(3) 0.5249(6) 0.0256(2) Uani 0.5 1 d D . P A 1
H005 H 0.872738 0.330349 0.527602 0.031 Uiso 0.5 1 calc R U P A 1
O006 O 0.52425(13) 0.29500(9) 0.55144(12) 0.0220(4) Uani 1 1 d . . . . .
O007 O 0.70670(13) 0.29357(9) 0.52739(12) 0.0202(4) Uani 1 1 d . . . . .
O2 O 0.05632(14) 0.30411(9) 0.31787(12) 0.0226(4) Uani 1 1 d . . . . .
O1 O 0.23804(13) 0.30920(9) 0.29308(12) 0.0230(4) Uani 1 1 d . . . . .
F1 F 0.29690(13) 0.47375(8) 0.32247(12) 0.0374(4) Uani 1 1 d . . . . .
F00B F 0.38455(13) 0.37075(9) 0.54060(15) 0.0483(6) Uani 1 1 d . . . . .
F3 F 0.37366(13) 0.39089(9) 0.30419(15) 0.0477(6) Uani 1 1 d . . . . .
F2 F 0.25960(16) 0.43363(10) 0.20109(13) 0.0476(5) Uani 1 1 d . . . . .
F00E F 0.43686(16) 0.44684(11) 0.48740(15) 0.0571(7) Uani 1 1 d . . . . .
N00F N 0.67825(16) 0.22374(10) 0.67323(14) 0.0180(4) Uani 1 1 d . . . . .
N00G N 0.55581(15) 0.20584(10) 0.42152(14) 0.0181(4) Uani 1 1 d . . . . .
N1 N 0.20538(15) 0.20909(11) 0.41535(14) 0.0188(5) Uani 1 1 d . . . . .
N2 N 0.07936(16) 0.24136(11) 0.16647(14) 0.0202(5) Uani 1 1 d . . . . .
F00J F 0.49245(16) 0.43394(12) 0.61792(15) 0.0609(7) Uani 1 1 d . . . . .
C00K C 0.70131(19) 0.14684(12) 0.53235(17) 0.0188(5) Uani 1 1 d . . . . .
C1 C 0.05333(18) 0.16178(12) 0.30094(17) 0.0185(5) Uani 1 1 d . . . . .
C18 C 0.11949(19) 0.20536(13) 0.12319(17) 0.0201(5) Uani 1 1 d . . . . .
C26 C 0.06343(19) 0.36553(13) 0.31055(16) 0.0201(5) Uani 1 1 d . . . . .
C3 C -0.0907(2) 0.09792(13) 0.25623(19) 0.0250(6) Uani 1 1 d . . . . .
H3 H -0.148637 0.085323 0.213267 0.030 Uiso 1 1 calc R U . . .
C00P C 0.54923(18) 0.14481(13) 0.57450(17) 0.0203(5) Uani 1 1 d . . . . .
C00Q C 0.67919(18) 0.12865(12) 0.44913(16) 0.0180(5) Uani 1 1 d . . . . .
C12 C 0.21363(18) 0.16273(12) 0.26099(17) 0.0194(5) Uani 1 1 d . . . . .
C00S C 0.69170(13) 0.35503(11) 0.52445(16) 0.0202(5) Uani 1 1 d D . . . .
C00T C 0.4850(2) 0.10050(13) 0.52033(19) 0.0243(6) Uani 1 1 d . . . . .
H00T H 0.471213 0.103012 0.462530 0.029 Uiso 1 1 calc R U . . .
C00U C 0.59666(18) 0.16164(12) 0.38750(16) 0.0184(5) Uani 1 1 d . . . . .
C2 C -0.03165(19) 0.14220(13) 0.23941(17) 0.0222(6) Uani 1 1 d . . . . .
H2 H -0.049736 0.159366 0.184863 0.027 Uiso 1 1 calc R U . . .
C28 C -0.0339(2) 0.47144(13) 0.29492(18) 0.0241(6) Uani 1 1 d . . . . .
H28 H 0.007134 0.500850 0.283103 0.029 Uiso 1 1 calc R U . . .
C7 C 0.16492(19) 0.16143(12) 0.44462(17) 0.0189(5) Uani 1 1 d . . . . .
C6 C 0.07756(19) 0.13593(12) 0.38115(17) 0.0195(5) Uani 1 1 d . . . . .
C27 C -0.01569(18) 0.40553(13) 0.31095(17) 0.0198(5) Uani 1 1 d . . . . .
C24 C 0.21715(19) 0.36911(13) 0.29431(17) 0.0210(6) Uani 1 1 d . . . . .
C011 C 0.63895(18) 0.18479(13) 0.71455(17) 0.0193(5) Uani 1 1 d . . . . .
C012 C 0.4828(2) 0.18864(15) 0.25181(18) 0.0283(6) Uani 1 1 d . . . . .
H012 H 0.457976 0.183017 0.193260 0.034 Uiso 1 1 calc R U . . .
C013 C 0.4419(2) 0.23272(14) 0.28747(18) 0.0274(6) Uani 1 1 d . . . . .
H013 H 0.388296 0.257631 0.254029 0.033 Uiso 1 1 calc R U . . .
C13 C 0.28114(19) 0.11905(13) 0.31268(18) 0.0234(6) Uani 1 1 d . . . . .
H13 H 0.294044 0.118211 0.370394 0.028 Uiso 1 1 calc R U . . .
C015 C 0.7329(2) 0.08246(13) 0.42800(18) 0.0235(6) Uani 1 1 d . . . . .
H015 H 0.717751 0.071757 0.371382 0.028 Uiso 1 1 calc R U . . .
C016 C 0.5603(2) 0.15261(14) 0.30200(17) 0.0243(6) Uani 1 1 d . . . . .
H016 H 0.588686 0.121760 0.278042 0.029 Uiso 1 1 calc R U . . .
C8 C 0.2065(2) 0.14257(14) 0.52739(17) 0.0250(6) Uani 1 1 d . . . . .
H8 H 0.177892 0.109545 0.548193 0.030 Uiso 1 1 calc R U . . .
C018 C 0.7774(2) 0.11523(14) 0.59352(18) 0.0257(6) Uani 1 1 d . . . . .
H018 H 0.793600 0.125886 0.650301 0.031 Uiso 1 1 calc R U . . .
C019 C 0.74437(19) 0.26802(13) 0.71633(17) 0.0214(5) Uani 1 1 d . . . . .
H019 H 0.772618 0.294274 0.687392 0.026 Uiso 1 1 calc R U . . .
C01A C 0.7324(2) 0.23771(14) 0.84319(17) 0.0246(6) Uani 1 1 d . . . . .
H01A H 0.750340 0.242944 0.901322 0.030 Uiso 1 1 calc R U . . .
C17 C 0.19475(19) 0.16152(13) 0.17527(17) 0.0206(5) Uani 1 1 d . . . . .
C01C C 0.56862(19) 0.13911(13) 0.66012(17) 0.0206(5) Uani 1 1 d . . . . .
C5 C 0.0180(2) 0.09098(13) 0.39796(18) 0.0232(6) Uani 1 1 d . . . . .
H5 H 0.035260 0.073627 0.452332 0.028 Uiso 1 1 calc R U . . .
C01E C 0.4800(2) 0.24001(14) 0.37236(18) 0.0241(6) Uani 1 1 d . . . . .
H01E H 0.451666 0.270274 0.397056 0.029 Uiso 1 1 calc R U . . .
C01F C 0.4411(2) 0.05287(14) 0.5497(2) 0.0298(7) Uani 1 1 d . . . . .
H01F H 0.397717 0.023228 0.511761 0.036 Uiso 1 1 calc R U . . .
C01G C 0.53833(19) 0.35458(13) 0.54115(17) 0.0213(6) Uani 1 1 d . . . . .
C22 C 0.0073(2) 0.28209(13) 0.12533(18) 0.0245(6) Uani 1 1 d . . . . .
H22 H -0.020490 0.306733 0.156005 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3304(2) 0.21993(14) 0.54833(18) 0.0264(6) Uani 1 1 d . . . . .
H10 H 0.387718 0.240414 0.582967 0.032 Uiso 1 1 calc R U . . .
C01J C 0.4624(2) 0.40143(14) 0.5460(2) 0.0260(6) Uani 1 1 d . . . . .
C01K C 0.768450 0.395161 0.520620 0.0256(2) Uani 0.5 1 d D . P A 1
C25 C 0.1396(2) 0.39839(14) 0.30089(19) 0.0261(6) Uani 1 1 d . . . . .
H25 H 0.137081 0.445071 0.298749 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2453(2) 0.11966(14) 0.14403(19) 0.0265(6) Uani 1 1 d . . . . .
H16 H 0.233509 0.120312 0.086537 0.032 Uiso 1 1 calc R U . . .
C01N C 0.7726(2) 0.27672(14) 0.80075(18) 0.0246(6) Uani 1 1 d . . . . .
H01N H 0.818753 0.308812 0.829308 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3298(2) 0.07670(14) 0.2807(2) 0.0272(6) Uani 1 1 d . . . . .
H14 H 0.375294 0.047199 0.316739 0.033 Uiso 1 1 calc R U . . .
C01P C 0.6663(2) 0.19137(14) 0.80025(17) 0.0235(6) Uani 1 1 d . . . . .
H01P H 0.639278 0.163798 0.828904 0.028 Uiso 1 1 calc R U . . .
C20 C 0.0123(2) 0.25314(15) -0.00492(18) 0.0293(7) Uani 1 1 d . . . . .
H20 H -0.010559 0.257289 -0.063596 0.035 Uiso 1 1 calc R U . . .
C01R C 0.5234(2) 0.09125(14) 0.6891(2) 0.0280(6) Uani 1 1 d . . . . .
H01R H 0.536224 0.088297 0.746667 0.034 Uiso 1 1 calc R U . . .
C29 C -0.1206(2) 0.49037(14) 0.29805(19) 0.0270(6) Uani 1 1 d . . . . .
H29 H -0.144227 0.534090 0.289061 0.032 Uiso 1 1 calc R U . . .
C30 C -0.1664(2) 0.43909(14) 0.31534(19) 0.0266(6) Uani 1 1 d . . . . .
H30 H -0.225710 0.442855 0.319810 0.032 Uiso 1 1 calc R U . . .
C4 C -0.0656(2) 0.07208(14) 0.33525(19) 0.0258(6) Uani 1 1 d . . . . .
H4 H -0.105849 0.041428 0.346263 0.031 Uiso 1 1 calc R U . . .
C01V C 0.8300(2) 0.06816(15) 0.57206(19) 0.0312(7) Uani 1 1 d . . . . .
H01V H 0.881215 0.046828 0.614401 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2861(2) 0.23740(13) 0.46608(17) 0.0228(6) Uani 1 1 d . . . . .
H11 H 0.313627 0.270594 0.444486 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2895(2) 0.17189(15) 0.57945(18) 0.0288(6) Uani 1 1 d . . . . .
H9 H 0.318305 0.159171 0.636101 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2880(2) 0.41687(14) 0.2821(2) 0.0279(6) Uani 1 1 d . . . . .
C15 C 0.3123(2) 0.07734(15) 0.1968(2) 0.0296(7) Uani 1 1 d . . . . .
H15 H 0.346244 0.048741 0.175572 0.036 Uiso 1 1 calc R U . . .
C020 C 0.6108(2) 0.38556(14) 0.5280(2) 0.0289(7) Uani 1 1 d . . . . .
H020 H 0.605998 0.431905 0.520619 0.035 Uiso 1 1 calc R U . . .
C19 C 0.0858(2) 0.21092(14) 0.03691(18) 0.0259(6) Uani 1 1 d . . . . .
H19 H 0.113579 0.185525 0.006831 0.031 Uiso 1 1 calc R U . . .
C21 C -0.0275(2) 0.28936(14) 0.04024(19) 0.0289(6) Uani 1 1 d . . . . .
H21 H -0.078160 0.318779 0.012952 0.035 Uiso 1 1 calc R U . . .
C023 C 0.4598(2) 0.04821(15) 0.6336(2) 0.0325(7) Uani 1 1 d . . . . .
H023 H 0.429309 0.015611 0.653090 0.039 Uiso 1 1 calc R U . . .
C024 C 0.8082(2) 0.05229(14) 0.48969(19) 0.0281(6) Uani 1 1 d . . . . .
H024 H 0.844966 0.020708 0.475606 0.034 Uiso 1 1 calc R U . . .
C025 C 0.9185(4) 0.4252(2) 0.5250(5) 0.0256(2) Uani 0.5 1 d D . P A 1
H025 H 0.981273 0.418920 0.528947 0.031 Uiso 0.5 1 calc R U P A 1
C026 C 0.8741(2) 0.4843(3) 0.5184(5) 0.0256(2) Uani 0.5 1 d D . P A 1
H026 H 0.903737 0.525170 0.517693 0.031 Uiso 0.5 1 calc R U P A 1
C32 C 0.8570(4) 0.4913(3) 0.5220(5) 0.0256(2) Uani 0.5 1 d D . P A 2
H32 H 0.873844 0.536245 0.521776 0.031 Uiso 0.5 1 calc R U P A 2
C31 C 0.7618(2) 0.40118(14) 0.5184(4) 0.0256(2) Uani 0.5 1 d D . P A 2
S4 S 0.86270(12) 0.36463(8) 0.51866(16) 0.0256(2) Uani 0.5 1 d D . P A 2
C33 C 0.9126(4) 0.43967(18) 0.5210(5) 0.0256(2) Uani 0.5 1 d D . P A 2
H33 H 0.974154 0.445015 0.521634 0.031 Uiso 0.5 1 calc R U P A 2
C34 C 0.7707(5) 0.46895(15) 0.5235(6) 0.0256(2) Uani 0.5 1 d D . P A 2
H34 H 0.723875 0.497449 0.527656 0.031 Uiso 0.5 1 calc R U P A 2


_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
Rh01 O006 2.1899(18) . ?
Rh01 O007 2.1791(18) . ?
Rh01 N00F 2.039(2) . ?
Rh01 N00G 2.036(2) . ?
Rh01 C00K 1.977(3) . ?
Rh01 C00P 1.981(3) . ?
Rh1 O2 2.1501(18) . ?
Rh1 O1 2.1969(19) . ?
Rh1 N1 2.027(2) . ?
Rh1 N2 2.047(2) . ?
Rh1 C1 1.978(3) . ?
Rh1 C12 1.976(3) . ?
S1 C27 1.712(3) . ?
S1 C30 1.706(3) . ?
S004 C01K 1.7060(8) . ?
S004 C026 1.6923(10) . ?
C005 H005 0.9500 . ?
C005 C01K 1.3790(10) . ?
C005 C025 1.396(4) . ?
O006 C01G 1.256(3) . ?
O007 C00S 1.268(3) . ?
O2 C26 1.264(3) . ?
O1 C24 1.262(3) . ?
F1 C23 1.333(3) . ?
F00B C01J 1.322(3) . ?
F3 C23 1.331(3) . ?
F2 C23 1.354(4) . ?
F00E C01J 1.320(3) . ?
N00F C011 1.363(3) . ?
N00F C019 1.348(3) . ?
N00G C00U 1.360(3) . ?
N00G C01E 1.342(3) . ?
N1 C7 1.356(3) . ?
N1 C11 1.343(3) . ?
N2 C18 1.363(3) . ?
N2 C22 1.346(3) . ?
F00J C01J 1.334(4) . ?
C00K C00Q 1.409(4) . ?
C00K C018 1.397(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.405(4) . ?
C18 C17 1.464(4) . ?
C18 C19 1.396(4) . ?
C26 C27 1.467(4) . ?
C26 C25 1.417(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.391(4) . ?
C3 C4 1.385(4) . ?
C00P C00T 1.398(4) . ?
C00P C01C 1.413(4) . ?
C00Q C00U 1.469(4) . ?
C00Q C015 1.393(4) . ?
C12 C13 1.397(4) . ?
C12 C17 1.412(4) . ?
C00S C01K 1.4593(9) . ?
C00S C020 1.415(4) . ?
C00S C31 1.4653(10) . ?
C00T H00T 0.9500 . ?
C00T C01F 1.389(4) . ?
C00U C016 1.389(4) . ?
C2 H2 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.375(4) . ?
C28 C29 1.410(4) . ?
C7 C6 1.465(4) . ?
C7 C8 1.389(4) . ?
C6 C5 1.405(4) . ?
C24 C25 1.378(4) . ?
C24 C23 1.536(4) . ?
C011 C01C 1.462(4) . ?
C011 C01P 1.396(4) . ?
C012 H012 0.9500 . ?
C012 C013 1.377(4) . ?
C012 C016 1.384(4) . ?
C013 H013 0.9500 . ?
C013 C01E 1.375(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(4) . ?
C015 H015 0.9500 . ?
C015 C024 1.382(4) . ?
C016 H016 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.382(4) . ?
C018 H018 0.9500 . ?
C018 C01V 1.396(4) . ?
C019 H019 0.9500 . ?
C019 C01N 1.378(4) . ?
C01A H01A 0.9500 . ?
C01A C01N 1.387(4) . ?
C01A C01P 1.375(4) . ?
C17 C16 1.400(4) . ?
C01C C01R 1.402(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(4) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C023 1.384(5) . ?
C01G C01J 1.536(4) . ?
C01G C020 1.377(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.379(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(4) . ?
C10 C9 1.383(4) . ?
C25 H25 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.383(4) . ?
C01N H01N 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C01P H01P 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.381(4) . ?
C20 C21 1.386(4) . ?
C01R H01R 0.9500 . ?
C01R C023 1.387(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.358(4) . ?
C30 H30 0.9500 . ?
C4 H4 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C024 1.384(4) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C15 H15 0.9500 . ?
C020 H020 0.9500 . ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C026 1.367(4) . ?
C026 H026 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.359(4) . ?
C32 C34 1.415(5) . ?
C31 S4 1.721(3) . ?
C31 C34 1.3840(10) . ?
S4 C33 1.702(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O007 Rh01 O006 86.72(7) . . ?
N00F Rh01 O006 85.90(8) . . ?
N00F Rh01 O007 94.42(8) . . ?
N00G Rh01 O006 93.94(8) . . ?
N00G Rh01 O007 88.43(8) . . ?
N00G Rh01 N00F 177.12(9) . . ?
C00K Rh01 O006 174.96(9) . . ?
C00K Rh01 O007 91.73(9) . . ?
C00K Rh01 N00F 99.01(10) . . ?
C00K Rh01 N00G 81.22(10) . . ?
C00K Rh01 C00P 86.70(11) . . ?
C00P Rh01 O006 95.23(9) . . ?
C00P Rh01 O007 174.91(9) . . ?
C00P Rh01 N00F 81.05(10) . . ?
C00P Rh01 N00G 96.11(10) . . ?
O2 Rh1 O1 87.16(7) . . ?
N1 Rh1 O2 90.78(8) . . ?
N1 Rh1 O1 95.64(8) . . ?
N1 Rh1 N2 174.18(9) . . ?
N2 Rh1 O2 94.51(8) . . ?
N2 Rh1 O1 87.04(8) . . ?
C1 Rh1 O2 89.43(9) . . ?
C1 Rh1 O1 175.11(9) . . ?
C1 Rh1 N1 80.90(10) . . ?
C1 Rh1 N2 96.72(10) . . ?
C12 Rh1 O2 175.97(10) . . ?
C12 Rh1 O1 92.80(9) . . ?
C12 Rh1 N1 93.23(10) . . ?
C12 Rh1 N2 81.46(10) . . ?
C12 Rh1 C1 90.84(10) . . ?
C30 S1 C27 91.54(14) . . ?
C026 S004 C01K 92.1(2) . . ?
C01K C005 H005 121.6 . . ?
C01K C005 C025 116.8(4) . . ?
C025 C005 H005 121.6 . . ?
C01G O006 Rh01 122.91(17) . . ?
C00S O007 Rh01 127.01(14) . . ?
C26 O2 Rh1 126.07(18) . . ?
C24 O1 Rh1 122.06(17) . . ?
C011 N00F Rh01 115.49(18) . . ?
C019 N00F Rh01 125.03(18) . . ?
C019 N00F C011 119.1(2) . . ?
C00U N00G Rh01 115.57(17) . . ?
C01E N00G Rh01 124.60(19) . . ?
C01E N00G C00U 119.8(2) . . ?
C7 N1 Rh1 116.23(17) . . ?
C11 N1 Rh1 123.67(19) . . ?
C11 N1 C7 120.0(2) . . ?
C18 N2 Rh1 114.72(18) . . ?
C22 N2 Rh1 125.81(19) . . ?
C22 N2 C18 119.4(2) . . ?
C00Q C00K Rh01 114.37(19) . . ?
C018 C00K Rh01 128.1(2) . . ?
C018 C00K C00Q 117.6(2) . . ?
C2 C1 Rh1 127.4(2) . . ?
C2 C1 C6 118.0(2) . . ?
C6 C1 Rh1 114.36(19) . . ?
N2 C18 C17 113.7(2) . . ?
N2 C18 C19 120.0(3) . . ?
C19 C18 C17 126.3(3) . . ?
O2 C26 C27 116.2(2) . . ?
O2 C26 C25 125.9(3) . . ?
C25 C26 C27 117.9(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C00T C00P Rh01 128.1(2) . . ?
C00T C00P C01C 117.8(2) . . ?
C01C C00P Rh01 114.11(19) . . ?
C00K C00Q C00U 115.4(2) . . ?
C015 C00Q C00K 121.5(2) . . ?
C015 C00Q C00U 123.1(2) . . ?
C13 C12 Rh1 128.1(2) . . ?
C13 C12 C17 118.0(2) . . ?
C17 C12 Rh1 113.91(19) . . ?
O007 C00S C01K 114.50(18) . . ?
O007 C00S C020 125.45(16) . . ?
O007 C00S C31 120.4(2) . . ?
C020 C00S C01K 120.0(2) . . ?
C020 C00S C31 114.1(2) . . ?
C00P C00T H00T 119.5 . . ?
C01F C00T C00P 121.1(3) . . ?
C01F C00T H00T 119.5 . . ?
N00G C00U C00Q 113.3(2) . . ?
N00G C00U C016 119.9(2) . . ?
C016 C00U C00Q 126.8(2) . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C27 C28 H28 123.9 . . ?
C27 C28 C29 112.3(3) . . ?
C29 C28 H28 123.9 . . ?
N1 C7 C6 112.8(2) . . ?
N1 C7 C8 119.9(2) . . ?
C8 C7 C6 127.3(3) . . ?
C1 C6 C7 115.6(2) . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 C7 123.6(2) . . ?
C26 C27 S1 118.5(2) . . ?
C28 C27 S1 111.4(2) . . ?
C28 C27 C26 130.0(3) . . ?
O1 C24 C25 130.8(3) . . ?
O1 C24 C23 114.1(2) . . ?
C25 C24 C23 115.1(2) . . ?
N00F C011 C01C 113.2(2) . . ?
N00F C011 C01P 120.2(3) . . ?
C01P C011 C01C 126.6(2) . . ?
C013 C012 H012 120.3 . . ?
C013 C012 C016 119.4(3) . . ?
C016 C012 H012 120.3 . . ?
C012 C013 H013 120.6 . . ?
C01E C013 C012 118.8(3) . . ?
C01E C013 H013 120.6 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C00Q C015 H015 120.1 . . ?
C024 C015 C00Q 119.8(3) . . ?
C024 C015 H015 120.1 . . ?
C00U C016 H016 120.1 . . ?
C012 C016 C00U 119.9(3) . . ?
C012 C016 H016 120.1 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C00K C018 H018 119.7 . . ?
C01V C018 C00K 120.7(3) . . ?
C01V C018 H018 119.7 . . ?
N00F C019 H019 118.7 . . ?
N00F C019 C01N 122.6(3) . . ?
C01N C019 H019 118.7 . . ?
C01N C01A H01A 120.4 . . ?
C01P C01A H01A 120.4 . . ?
C01P C01A C01N 119.3(3) . . ?
C12 C17 C18 115.8(2) . . ?
C16 C17 C18 123.5(3) . . ?
C16 C17 C12 120.7(3) . . ?
C00P C01C C011 115.7(2) . . ?
C01R C01C C00P 120.7(3) . . ?
C01R C01C C011 123.5(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
N00G C01E C013 122.2(3) . . ?
N00G C01E H01E 118.9 . . ?
C013 C01E H01E 118.9 . . ?
C00T C01F H01F 119.7 . . ?
C023 C01F C00T 120.6(3) . . ?
C023 C01F H01F 119.7 . . ?
O006 C01G C01J 114.4(2) . . ?
O006 C01G C020 131.4(3) . . ?
C020 C01G C01J 114.2(2) . . ?
N2 C22 H22 118.8 . . ?
N2 C22 C21 122.4(3) . . ?
C21 C22 H22 118.8 . . ?
C11 C10 H10 120.7 . . ?
C11 C10 C9 118.6(3) . . ?
C9 C10 H10 120.7 . . ?
F00B C01J F00J 105.8(3) . . ?
F00B C01J C01G 113.1(2) . . ?
F00E C01J F00B 106.7(3) . . ?
F00E C01J F00J 105.9(3) . . ?
F00E C01J C01G 113.2(2) . . ?
F00J C01J C01G 111.6(2) . . ?
C005 C01K S004 108.5(2) . . ?
C005 C01K C00S 128.9(3) . . ?
C00S C01K S004 122.65(12) . . ?
C26 C25 H25 116.9 . . ?
C24 C25 C26 126.2(3) . . ?
C24 C25 H25 116.9 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C019 C01N C01A 118.7(3) . . ?
C019 C01N H01N 120.6 . . ?
C01A C01N H01N 120.6 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C011 C01P H01P 120.0 . . ?
C01A C01P C011 120.1(3) . . ?
C01A C01P H01P 120.0 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.8(3) . . ?
C21 C20 H20 120.6 . . ?
C01C C01R H01R 120.0 . . ?
C023 C01R C01C 120.0(3) . . ?
C023 C01R H01R 120.0 . . ?
C28 C29 H29 123.8 . . ?
C30 C29 C28 112.4(3) . . ?
C30 C29 H29 123.8 . . ?
S1 C30 H30 123.8 . . ?
C29 C30 S1 112.3(2) . . ?
C29 C30 H30 123.8 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C018 C01V H01V 119.7 . . ?
C024 C01V C018 120.6(3) . . ?
C024 C01V H01V 119.7 . . ?
N1 C11 C10 122.2(3) . . ?
N1 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
F1 C23 F2 105.1(2) . . ?
F1 C23 C24 114.0(2) . . ?
F3 C23 F1 107.8(2) . . ?
F3 C23 F2 106.3(2) . . ?
F3 C23 C24 112.7(2) . . ?
F2 C23 C24 110.4(2) . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C00S C020 H020 116.8 . . ?
C01G C020 C00S 126.3(2) . . ?
C01G C020 H020 116.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C01F C023 C01R 119.8(3) . . ?
C01F C023 H023 120.1 . . ?
C01R C023 H023 120.1 . . ?
C015 C024 C01V 119.9(3) . . ?
C015 C024 H024 120.1 . . ?
C01V C024 H024 120.1 . . ?
C005 C025 H025 125.9 . . ?
C026 C025 C005 108.3(5) . . ?
C026 C025 H025 125.9 . . ?
S004 C026 H026 122.8 . . ?
C025 C026 S004 114.3(4) . . ?
C025 C026 H026 122.8 . . ?
C33 C32 H32 124.7 . . ?
C33 C32 C34 110.7(6) . . ?
C34 C32 H32 124.7 . . ?
C00S C31 S4 114.4(2) . . ?
C34 C31 C00S 133.6(4) . . ?
C34 C31 S4 111.3(3) . . ?
C33 S4 C31 90.7(2) . . ?
C32 C33 S4 114.3(5) . . ?
C32 C33 H33 122.8 . . ?
S4 C33 H33 122.8 . . ?
C32 C34 H34 123.6 . . ?
C31 C34 C32 112.9(5) . . ?
C31 C34 H34 123.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh01 O006 C01G C01J 179.47(17) . . . . ?
Rh01 O006 C01G C020 -2.1(4) . . . . ?
Rh01 O007 C00S C01K 172.87(12) . . . . ?
Rh01 O007 C00S C020 -4.4(4) . . . . ?
Rh01 O007 C00S C31 174.3(3) . . . . ?
Rh01 N00F C011 C01C 6.8(3) . . . . ?
Rh01 N00F C011 C01P -172.60(19) . . . . ?
Rh01 N00F C019 C01N 171.1(2) . . . . ?
Rh01 N00G C00U C00Q 1.0(3) . . . . ?
Rh01 N00G C00U C016 -177.80(19) . . . . ?
Rh01 N00G C01E C013 177.5(2) . . . . ?
Rh01 C00K C00Q C00U -2.9(3) . . . . ?
Rh01 C00K C00Q C015 177.1(2) . . . . ?
Rh01 C00K C018 C01V -178.0(2) . . . . ?
Rh01 C00P C00T C01F -179.7(2) . . . . ?
Rh01 C00P C01C C011 -2.1(3) . . . . ?
Rh01 C00P C01C C01R 179.2(2) . . . . ?
Rh1 O2 C26 C27 165.27(17) . . . . ?
Rh1 O2 C26 C25 -13.8(4) . . . . ?
Rh1 O1 C24 C25 4.7(4) . . . . ?
Rh1 O1 C24 C23 -171.89(18) . . . . ?
Rh1 N1 C7 C6 -3.0(3) . . . . ?
Rh1 N1 C7 C8 177.7(2) . . . . ?
Rh1 N1 C11 C10 -176.9(2) . . . . ?
Rh1 N2 C18 C17 4.4(3) . . . . ?
Rh1 N2 C18 C19 -177.66(19) . . . . ?
Rh1 N2 C22 C21 176.9(2) . . . . ?
Rh1 C1 C2 C3 -173.8(2) . . . . ?
Rh1 C1 C6 C7 -2.2(3) . . . . ?
Rh1 C1 C6 C5 175.0(2) . . . . ?
Rh1 C12 C13 C14 -176.7(2) . . . . ?
Rh1 C12 C17 C18 -5.2(3) . . . . ?
Rh1 C12 C17 C16 175.7(2) . . . . ?
C005 C025 C026 S004 -0.5(10) . . . . ?
O006 C01G C01J F00B -15.0(4) . . . . ?
O006 C01G C01J F00E -136.5(3) . . . . ?
O006 C01G C01J F00J 104.1(3) . . . . ?
O006 C01G C020 C00S -1.3(6) . . . . ?
O007 C00S C01K S004 177.10(17) . . . . ?
O007 C00S C01K C005 -4.4(6) . . . . ?
O007 C00S C020 C01G 5.0(5) . . . . ?
O007 C00S C31 S4 -1.7(5) . . . . ?
O007 C00S C31 C34 -171.3(7) . . . . ?
O2 C26 C27 S1 4.3(3) . . . . ?
O2 C26 C27 C28 -171.7(3) . . . . ?
O2 C26 C25 C24 2.9(5) . . . . ?
O1 C24 C25 C26 2.0(5) . . . . ?
O1 C24 C23 F1 -147.8(3) . . . . ?
O1 C24 C23 F3 -24.5(4) . . . . ?
O1 C24 C23 F2 94.2(3) . . . . ?
N00F C011 C01C C00P -3.2(3) . . . . ?
N00F C011 C01C C01R 175.6(3) . . . . ?
N00F C011 C01P C01A 0.7(4) . . . . ?
N00F C019 C01N C01A 1.0(4) . . . . ?
N00G C00U C016 C012 0.0(4) . . . . ?
N1 C7 C6 C1 3.4(3) . . . . ?
N1 C7 C6 C5 -173.7(2) . . . . ?
N1 C7 C8 C9 -0.7(4) . . . . ?
N2 C18 C17 C12 0.5(3) . . . . ?
N2 C18 C17 C16 179.5(2) . . . . ?
N2 C18 C19 C20 0.5(4) . . . . ?
N2 C22 C21 C20 0.5(4) . . . . ?
C00K C00Q C00U N00G 1.2(3) . . . . ?
C00K C00Q C00U C016 179.9(3) . . . . ?
C00K C00Q C015 C024 1.7(4) . . . . ?
C00K C018 C01V C024 0.6(5) . . . . ?
C1 C6 C5 C4 -0.4(4) . . . . ?
C18 N2 C22 C21 -0.5(4) . . . . ?
C18 C17 C16 C15 -176.8(3) . . . . ?
C00P C00T C01F C023 0.1(4) . . . . ?
C00P C01C C01R C023 1.0(4) . . . . ?
C00Q C00K C018 C01V 0.9(4) . . . . ?
C00Q C00U C016 C012 -178.6(3) . . . . ?
C00Q C015 C024 C01V -0.1(4) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C12 C17 C16 C15 2.2(4) . . . . ?
C00S C31 S4 C33 -174.5(5) . . . . ?
C00S C31 C34 C32 173.9(6) . . . . ?
C00T C00P C01C C011 177.7(2) . . . . ?
C00T C00P C01C C01R -1.1(4) . . . . ?
C00T C01F C023 C01R -0.3(5) . . . . ?
C00U N00G C01E C013 -0.9(4) . . . . ?
C00U C00Q C015 C024 -178.4(3) . . . . ?
C2 C1 C6 C7 -176.3(2) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C28 C29 C30 S1 0.0(3) . . . . ?
C7 N1 C11 C10 -0.2(4) . . . . ?
C7 C6 C5 C4 176.6(2) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C6 C1 C2 C3 -0.6(4) . . . . ?
C6 C7 C8 C9 -179.8(3) . . . . ?
C6 C5 C4 C3 -0.5(4) . . . . ?
C27 S1 C30 C29 0.4(2) . . . . ?
C27 C26 C25 C24 -176.1(3) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C011 N00F C019 C01N -1.5(4) . . . . ?
C011 C01C C01R C023 -177.7(3) . . . . ?
C012 C013 C01E N00G 0.3(4) . . . . ?
C013 C012 C016 C00U -0.6(4) . . . . ?
C13 C12 C17 C18 176.4(2) . . . . ?
C13 C12 C17 C16 -2.7(4) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C015 C00Q C00U N00G -178.8(2) . . . . ?
C015 C00Q C00U C016 0.0(4) . . . . ?
C016 C012 C013 C01E 0.5(4) . . . . ?
C8 C7 C6 C1 -177.4(3) . . . . ?
C8 C7 C6 C5 5.5(4) . . . . ?
C018 C00K C00Q C00U 178.0(2) . . . . ?
C018 C00K C00Q C015 -2.1(4) . . . . ?
C018 C01V C024 C015 -1.0(5) . . . . ?
C019 N00F C011 C01C -179.9(2) . . . . ?
C019 N00F C011 C01P 0.7(4) . . . . ?
C17 C18 C19 C20 178.2(3) . . . . ?
C17 C12 C13 C14 1.5(4) . . . . ?
C17 C16 C15 C14 -0.4(4) . . . . ?
C01C C00P C00T C01F 0.6(4) . . . . ?
C01C C011 C01P C01A -178.7(3) . . . . ?
C01C C01R C023 C01F -0.3(5) . . . . ?
C01E N00G C00U C00Q 179.5(2) . . . . ?
C01E N00G C00U C016 0.7(4) . . . . ?
C22 N2 C18 C17 -178.0(2) . . . . ?
C22 N2 C18 C19 0.0(4) . . . . ?
C01J C01G C020 C00S 177.2(3) . . . . ?
C01K S004 C026 C025 1.7(7) . . . . ?
C01K C005 C025 C026 -1.5(12) . . . . ?
C01K C00S C020 C01G -172.2(3) . . . . ?
C25 C26 C27 S1 -176.6(2) . . . . ?
C25 C26 C27 C28 7.4(4) . . . . ?
C25 C24 C23 F1 35.0(4) . . . . ?
C25 C24 C23 F3 158.3(3) . . . . ?
C25 C24 C23 F2 -82.9(3) . . . . ?
C01N C01A C01P C011 -1.2(4) . . . . ?
C01P C011 C01C C00P 176.2(3) . . . . ?
C01P C011 C01C C01R -5.1(4) . . . . ?
C01P C01A C01N C019 0.5(4) . . . . ?
C29 C28 C27 S1 0.9(3) . . . . ?
C29 C28 C27 C26 177.2(3) . . . . ?
C30 S1 C27 C26 -177.5(2) . . . . ?
C30 S1 C27 C28 -0.8(2) . . . . ?
C4 C3 C2 C1 -0.2(4) . . . . ?
C11 N1 C7 C6 -179.9(2) . . . . ?
C11 N1 C7 C8 0.8(4) . . . . ?
C11 C10 C9 C8 0.5(4) . . . . ?
C9 C10 C11 N1 -0.5(4) . . . . ?
C23 C24 C25 C26 178.5(3) . . . . ?
C020 C00S C01K S004 -5.4(3) . . . . ?
C020 C00S C01K C005 173.1(6) . . . . ?
C020 C00S C31 S4 177.3(3) . . . . ?
C020 C00S C31 C34 7.6(9) . . . . ?
C020 C01G C01J F00B 166.3(3) . . . . ?
C020 C01G C01J F00E 44.7(4) . . . . ?
C020 C01G C01J F00J -74.6(3) . . . . ?
C19 C18 C17 C12 -177.4(3) . . . . ?
C19 C18 C17 C16 1.7(4) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C21 C20 C19 C18 -0.4(4) . . . . ?
C025 C005 C01K S004 2.8(10) . . . . ?
C025 C005 C01K C00S -175.9(6) . . . . ?
C026 S004 C01K C005 -2.4(6) . . . . ?
C026 S004 C01K C00S 176.4(3) . . . . ?
C31 C00S C020 C01G -173.9(4) . . . . ?
C31 S4 C33 C32 0.3(7) . . . . ?
S4 C31 C34 C32 4.0(9) . . . . ?
C33 C32 C34 C31 -3.8(10) . . . . ?
C34 C32 C33 S4 1.9(10) . . . . ?
C34 C31 S4 C33 -2.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, hexane'
_exptl_crystal_preparation       Luminescent
