# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1841200'
loop_
_audit_author_name
_audit_author_address
'Onur Sahin'
;Sinop University
Turkey
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;

_vrf_PLAT342_I                   
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............     0.0205 Ang.   
RESPONSE: The crystal used for data collection was not very good in quality.
So, the goodness of the crystallographic data was not as desired.
This is the reason of high thermal vibrations of phenyl carbon atoms.
Therefore this alert in Level B was could not be solved.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H21 Br2 N5 Pd'
_chemical_formula_sum            'C25 H21 Br2 N5 Pd'
_chemical_formula_weight         657.69

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'
Br Br -0.2901 2.4595 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6188(11)
_cell_length_b                   11.9263(14)
_cell_length_c                   12.2365(13)
_cell_angle_alpha                77.662(4)
_cell_angle_beta                 71.146(5)
_cell_angle_gamma                69.041(4)
_cell_volume                     1232.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      28.30

_exptl_crystal_description       prism
_exptl_crystal_colour            gold
_exptl_crystal_size_min          0.11
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_max          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    4.016
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3689
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   Bruker

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_number            38069
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.307
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             4647
_reflns_number_gt                4148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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


_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+32.7370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4647
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_ref         0.1960
_refine_ls_wR_factor_gt          0.1916
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_restrained_S_all      1.230
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.301(2) 0.9896(12) 0.8846(13) 0.056(4) Uani 1 1 d . . . . .
H1 H 0.3264 0.9306 0.9446 0.067 Uiso 1 1 calc R U . . .
C2 C 0.249(3) 1.1094(15) 0.9038(15) 0.077(6) Uani 1 1 d . . . . .
H2 H 0.2395 1.1304 0.9755 0.093 Uiso 1 1 calc R U . . .
C3 C 0.213(2) 1.1961(12) 0.8167(14) 0.063(5) Uani 1 1 d . . . . .
H3 H 0.1785 1.2774 0.8276 0.075 Uiso 1 1 calc R U . . .
C4 C 0.229(2) 1.1626(12) 0.7151(14) 0.061(4) Uani 1 1 d . . . . .
H4 H 0.2042 1.2209 0.6545 0.073 Uiso 1 1 calc R U . . .
C5 C 0.2822(17) 1.0409(12) 0.6994(13) 0.049(3) Uani 1 1 d . . . . .
H5 H 0.2942 1.0190 0.6276 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4702(12) 0.5991(9) 0.7421(10) 0.0263(16) Uani 1 1 d . . . . .
C7 C 0.6018(12) 0.4033(9) 0.7608(10) 0.0263(16) Uani 1 1 d . . . . .
C8 C 0.6801(12) 0.5467(9) 0.8386(10) 0.025(2) Uani 1 1 d . . . . .
C9 C 0.8358(14) 0.5221(11) 0.7872(11) 0.037(3) Uani 1 1 d . . . . .
H9 H 0.8810 0.4835 0.7200 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9254(14) 0.5547(13) 0.8352(12) 0.043(3) Uani 1 1 d . . . . .
H10 H 1.0311 0.5371 0.8007 0.052 Uiso 1 1 calc R U . . .
C11 C 0.8588(15) 0.6132(12) 0.9343(12) 0.042(3) Uani 1 1 d . . . . .
H11 H 0.9189 0.6363 0.9660 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7021(16) 0.6372(12) 0.9857(11) 0.040(3) Uani 1 1 d . . . . .
H12 H 0.6563 0.6761 1.0528 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6124(14) 0.6033(10) 0.9373(11) 0.032(3) Uani 1 1 d . . . . .
H13 H 0.5068 0.6193 0.9720 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3124(13) 0.5714(10) 0.6281(10) 0.027(2) Uani 1 1 d . . . . .
C15 C 0.2936(14) 0.4863(11) 0.5788(11) 0.034(3) Uani 1 1 d . . . . .
H15 H 0.3539 0.4060 0.5876 0.041 Uiso 1 1 calc R U . . .
C16 C 0.1863(16) 0.5191(12) 0.5167(12) 0.042(3) Uani 1 1 d . . . . .
H16 H 0.1730 0.4606 0.4851 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0990(15) 0.6374(14) 0.5009(12) 0.046(3) Uani 1 1 d . . . . .
H17 H 0.0265 0.6593 0.4588 0.055 Uiso 1 1 calc R U . . .
C18 C 0.1190(18) 0.7232(13) 0.5476(14) 0.055(4) Uani 1 1 d . . . . .
H18 H 0.0598 0.8036 0.5368 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2262(17) 0.6918(12) 0.6107(13) 0.047(3) Uani 1 1 d . . . . .
H19 H 0.2403 0.7508 0.6412 0.056 Uiso 1 1 calc R U . . .
C20 C 0.7355(14) 0.1824(10) 0.7736(11) 0.034(3) Uani 1 1 d . . . . .
C21 C 0.8538(17) 0.0937(12) 0.8099(13) 0.051(4) Uani 1 1 d . . . . .
H21 H 0.9116 0.1132 0.8467 0.061 Uiso 1 1 calc R U . . .
C22 C 0.887(2) -0.0238(14) 0.7920(16) 0.074(5) Uani 1 1 d . . . . .
H22 H 0.9656 -0.0837 0.8188 0.089 Uiso 1 1 calc R U . . .
C23 C 0.807(2) -0.0542(13) 0.7356(17) 0.067(5) Uani 1 1 d . . . . .
H23 H 0.8315 -0.1342 0.7231 0.080 Uiso 1 1 calc R U . . .
C24 C 0.6891(19) 0.0332(14) 0.6973(18) 0.069(5) Uani 1 1 d . . . . .
H24 H 0.6323 0.0127 0.6604 0.083 Uiso 1 1 calc R U . . .
C25 C 0.6549(18) 0.1542(12) 0.7141(15) 0.055(4) Uani 1 1 d . . . . .
H25 H 0.5785 0.2147 0.6853 0.066 Uiso 1 1 calc R U . . .
Br1 Br 0.5958(2) 0.79666(13) 0.58914(14) 0.0600(5) Uani 1 1 d . . . . .
Br2 Br 0.19324(14) 0.72925(11) 0.93475(11) 0.0364(3) Uani 1 1 d . . . . .
N1 N 0.3163(12) 0.9552(8) 0.7843(9) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.5849(10) 0.5177(8) 0.7857(8) 0.0246(19) Uani 1 1 d . . . . .
N3 N 0.4247(10) 0.5337(8) 0.6926(8) 0.027(2) Uani 1 1 d . . . . .
N4 N 0.5039(11) 0.4104(8) 0.7050(9) 0.030(2) Uani 1 1 d . . . . .
Pd1 Pd 0.39396(10) 0.77128(7) 0.76227(7) 0.0248(2) Uani 1 1 d . . . . .
N5 N 0.7051(12) 0.3027(9) 0.7951(10) 0.036(2) Uani 1 1 d . . . . .
H5A H 0.745(14) 0.314(11) 0.846(11) 0.03(3) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.325(17) . ?
C1 C2 1.380(19) . ?
C1 H1 0.9300 . ?
C2 C3 1.35(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.33(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(18) . ?
C4 H4 0.9300 . ?
C5 N1 1.326(17) . ?
C5 H5 0.9300 . ?
C6 N3 1.335(13) . ?
C6 N2 1.355(14) . ?
C6 Pd1 1.959(10) . ?
C7 N4 1.301(14) . ?
C7 N5 1.343(14) . ?
C7 N2 1.403(13) . ?
C8 C13 1.366(16) . ?
C8 C9 1.372(16) . ?
C8 N2 1.443(13) . ?
C9 C10 1.379(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(19) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(16) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.376(15) . ?
C14 C19 1.388(17) . ?
C14 N3 1.429(13) . ?
C15 C16 1.373(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(19) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(19) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(18) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.369(18) . ?
C20 C25 1.378(19) . ?
C20 N5 1.423(14) . ?
C21 C22 1.37(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.36(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.37(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.405(18) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
Br1 Pd1 2.4159(17) . ?
Br2 Pd1 2.4576(16) . ?
N1 Pd1 2.095(9) . ?
N3 N4 1.394(12) . ?
N5 H5A 0.89(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.7(14) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.1(15) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 118.8(13) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 120.2(15) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 121.7(13) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N3 C6 N2 104.7(9) . . ?
N3 C6 Pd1 131.8(8) . . ?
N2 C6 Pd1 123.4(8) . . ?
N4 C7 N5 127.1(10) . . ?
N4 C7 N2 111.0(9) . . ?
N5 C7 N2 121.9(10) . . ?
C13 C8 C9 120.5(10) . . ?
C13 C8 N2 119.3(10) . . ?
C9 C8 N2 120.1(10) . . ?
C8 C9 C10 120.0(11) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.3(12) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.3(11) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.1(12) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 119.7(11) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C19 119.4(10) . . ?
C15 C14 N3 118.9(10) . . ?
C19 C14 N3 121.7(10) . . ?
C16 C15 C14 120.5(11) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.4(12) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.6(12) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 120.8(13) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 119.3(12) . . ?
C18 C19 H19 120.4 . . ?
C14 C19 H19 120.4 . . ?
C21 C20 C25 119.8(12) . . ?
C21 C20 N5 117.7(12) . . ?
C25 C20 N5 122.4(11) . . ?
C22 C21 C20 120.0(15) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 121.2(15) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 119.8(14) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 119.6(15) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C20 C25 C24 119.5(14) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C1 N1 C5 117.5(11) . . ?
C1 N1 Pd1 120.4(9) . . ?
C5 N1 Pd1 122.0(9) . . ?
C6 N2 C7 107.5(8) . . ?
C6 N2 C8 125.4(9) . . ?
C7 N2 C8 126.9(9) . . ?
C6 N3 N4 113.2(9) . . ?
C6 N3 C14 130.0(9) . . ?
N4 N3 C14 116.8(8) . . ?
C7 N4 N3 103.5(8) . . ?
C6 Pd1 N1 178.9(4) . . ?
C6 Pd1 Br1 87.2(3) . . ?
N1 Pd1 Br1 92.4(3) . . ?
C6 Pd1 Br2 88.4(3) . . ?
N1 Pd1 Br2 92.1(3) . . ?
Br1 Pd1 Br2 175.48(6) . . ?
C7 N5 C20 127.3(10) . . ?
C7 N5 H5A 113(8) . . ?
C20 N5 H5A 119(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
N1 C1 C2 C3 0(3) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C3 C4 C5 N1 1(3) . . . . ?
C13 C8 C9 C10 0.0(18) . . . . ?
N2 C8 C9 C10 177.2(11) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C9 C8 C13 C12 0.4(17) . . . . ?
N2 C8 C13 C12 -176.7(10) . . . . ?
C11 C12 C13 C8 -0.2(19) . . . . ?
C19 C14 C15 C16 -2.5(19) . . . . ?
N3 C14 C15 C16 179.7(12) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C18 C19 C14 -1(2) . . . . ?
C15 C14 C19 C18 2(2) . . . . ?
N3 C14 C19 C18 -180.0(13) . . . . ?
C25 C20 C21 C22 -3(2) . . . . ?
N5 C20 C21 C22 179.5(14) . . . . ?
C20 C21 C22 C23 2(3) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C22 C23 C24 C25 2(3) . . . . ?
C21 C20 C25 C24 4(2) . . . . ?
N5 C20 C25 C24 -179.1(15) . . . . ?
C23 C24 C25 C20 -3(3) . . . . ?
C2 C1 N1 C5 1(2) . . . . ?
C2 C1 N1 Pd1 -179.5(14) . . . . ?
C4 C5 N1 C1 -1(2) . . . . ?
C4 C5 N1 Pd1 179.2(12) . . . . ?
N3 C6 N2 C7 -0.8(12) . . . . ?
Pd1 C6 N2 C7 176.4(8) . . . . ?
N3 C6 N2 C8 174.2(10) . . . . ?
Pd1 C6 N2 C8 -8.7(15) . . . . ?
N4 C7 N2 C6 -0.2(13) . . . . ?
N5 C7 N2 C6 -178.7(11) . . . . ?
N4 C7 N2 C8 -175.1(10) . . . . ?
N5 C7 N2 C8 6.4(17) . . . . ?
C13 C8 N2 C6 62.1(15) . . . . ?
C9 C8 N2 C6 -115.1(13) . . . . ?
C13 C8 N2 C7 -123.9(12) . . . . ?
C9 C8 N2 C7 58.9(15) . . . . ?
N2 C6 N3 N4 1.5(12) . . . . ?
Pd1 C6 N3 N4 -175.3(8) . . . . ?
N2 C6 N3 C14 -176.7(11) . . . . ?
Pd1 C6 N3 C14 6.5(19) . . . . ?
C15 C14 N3 C6 175.6(12) . . . . ?
C19 C14 N3 C6 -2.1(19) . . . . ?
C15 C14 N3 N4 -2.6(15) . . . . ?
C19 C14 N3 N4 179.7(12) . . . . ?
N5 C7 N4 N3 179.4(12) . . . . ?
N2 C7 N4 N3 1.1(12) . . . . ?
C6 N3 N4 C7 -1.7(13) . . . . ?
C14 N3 N4 C7 176.8(10) . . . . ?
N4 C7 N5 C20 3(2) . . . . ?
N2 C7 N5 C20 -178.7(11) . . . . ?
C21 C20 N5 C7 175.6(13) . . . . ?
C25 C20 N5 C7 -2(2) . . . . ?

_refine_diff_density_max         0.640
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.150

_shelxl_version_number           2013-4

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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1883006'
loop_
_audit_author_name
_audit_author_address
'Onur ^ahin'
;Sinop University
Turkey
;
_audit_update_record             
;
2018-12-04 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H29 Cl N4 Ru'
_chemical_formula_sum            'C30 H29 Cl N4 Ru'
_chemical_formula_weight         582.09

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6026(9)
_cell_length_b                   12.3020(13)
_cell_length_c                   13.6024(15)
_cell_angle_alpha                100.477(5)
_cell_angle_beta                 109.614(4)
_cell_angle_gamma                110.590(5)
_cell_volume                     1332.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.07
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_max          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.714
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6631
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   Bruker

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_number            44857
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.925
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6549
_reflns_number_gt                5268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+15.5090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6549
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.1764
_refine_ls_wR_factor_gt          0.1674
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8309(10) 0.5553(7) 0.7067(6) 0.0399(17) Uani 1 1 d . . . . .
C2 C 0.8930(9) 0.5774(7) 0.6274(7) 0.0404(17) Uani 1 1 d . . . . .
H2 H 0.9993 0.6387 0.6509 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7973(9) 0.5088(7) 0.5153(6) 0.0374(16) Uani 1 1 d . . . . .
H3 H 0.8427 0.5217 0.4654 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6290(9) 0.4180(6) 0.4750(6) 0.0350(16) Uani 1 1 d . . . . .
C5 C 0.5636(9) 0.4030(6) 0.5506(6) 0.0349(15) Uani 1 1 d . . . . .
H5 H 0.4522 0.3511 0.5259 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6659(9) 0.4666(7) 0.6662(6) 0.0369(16) Uani 1 1 d . . . . .
H6 H 0.6227 0.4492 0.7163 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5296(10) 0.3413(8) 0.3544(6) 0.048(2) Uani 1 1 d . . . . .
H7A H 0.4244 0.2810 0.3430 0.072 Uiso 1 1 calc R U . . .
H7B H 0.5874 0.3002 0.3311 0.072 Uiso 1 1 calc R U . . .
H7C H 0.5133 0.3936 0.3117 0.072 Uiso 1 1 calc R U . . .
C8 C 0.9397(13) 0.6321(10) 0.8285(7) 0.069(3) Uani 1 1 d . . . . .
H8 H 1.0536 0.6494 0.8425 0.082 Uiso 1 1 calc R U . . .
C9 C 0.9328(17) 0.7556(11) 0.8521(11) 0.113(6) Uani 1 1 d . . . . .
H9A H 1.0025 0.8044 0.9290 0.169 Uiso 1 1 calc R U . . .
H9B H 0.8212 0.7416 0.8354 0.169 Uiso 1 1 calc R U . . .
H9C H 0.9703 0.7986 0.8069 0.169 Uiso 1 1 calc R U . . .
C10 C 0.898(2) 0.5669(15) 0.9061(9) 0.125(6) Uani 1 1 d . . . . .
H10A H 0.9715 0.6196 0.9815 0.187 Uiso 1 1 calc R U . . .
H10B H 0.9101 0.4920 0.8924 0.187 Uiso 1 1 calc R U . . .
H10C H 0.7863 0.5475 0.8936 0.187 Uiso 1 1 calc R U . . .
C11 C 0.7300(8) 0.2430(6) 0.6757(5) 0.0256(13) Uani 1 1 d . . . . .
C12 C 1.0138(8) 0.3078(6) 0.7771(5) 0.0277(13) Uani 1 1 d . . . . .
C13 C 1.0229(8) 0.3967(6) 0.7251(5) 0.0260(13) Uani 1 1 d . . . . .
C14 C 1.1827(8) 0.4845(7) 0.7546(6) 0.0338(15) Uani 1 1 d . . . . .
H14 H 1.1974 0.5464 0.7231 0.041 Uiso 1 1 calc R U . . .
C15 C 1.3204(9) 0.4819(7) 0.8297(6) 0.0404(17) Uani 1 1 d . . . . .
H15 H 1.4252 0.5426 0.8486 0.048 Uiso 1 1 calc R U . . .
C16 C 1.3037(9) 0.3902(7) 0.8769(6) 0.0418(18) Uani 1 1 d . . . . .
H16 H 1.3970 0.3884 0.9258 0.050 Uiso 1 1 calc R U . . .
C17 C 1.1478(9) 0.3012(7) 0.8509(6) 0.0356(15) Uani 1 1 d . . . . .
H17 H 1.1338 0.2392 0.8822 0.043 Uiso 1 1 calc R U . . .
C18 C 0.6326(8) 0.0912(6) 0.7383(5) 0.0281(13) Uani 1 1 d . . . . .
C19 C 0.5447(9) -0.0536(6) 0.8346(6) 0.0342(15) Uani 1 1 d . . . . .
C20 C 0.6989(10) -0.0379(7) 0.9027(7) 0.0450(19) Uani 1 1 d . . . . .
H20 H 0.7907 0.0063 0.8925 0.054 Uiso 1 1 calc R U . . .
C21 C 0.7162(12) -0.0886(9) 0.9868(8) 0.059(2) Uani 1 1 d . . . . .
H21 H 0.8203 -0.0768 1.0338 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5811(13) -0.1558(9) 1.0009(8) 0.062(3) Uani 1 1 d . . . . .
H22 H 0.5935 -0.1892 1.0576 0.074 Uiso 1 1 calc R U . . .
C23 C 0.4282(12) -0.1737(8) 0.9316(8) 0.059(2) Uani 1 1 d . . . . .
H23 H 0.3364 -0.2201 0.9409 0.071 Uiso 1 1 calc R U . . .
C24 C 0.4084(10) -0.1236(7) 0.8479(7) 0.0453(19) Uani 1 1 d . . . . .
H24 H 0.3036 -0.1369 0.8005 0.054 Uiso 1 1 calc R U . . .
C25 C 0.4244(8) 0.1384(6) 0.6030(5) 0.0276(13) Uani 1 1 d . . . . .
C26 C 0.3557(9) 0.0856(7) 0.4907(6) 0.0394(17) Uani 1 1 d . . . . .
H26 H 0.4098 0.0543 0.4569 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2035(10) 0.0791(8) 0.4272(7) 0.052(2) Uani 1 1 d . . . . .
H27 H 0.1547 0.0424 0.3504 0.063 Uiso 1 1 calc R U . . .
C28 C 0.1251(10) 0.1265(8) 0.4771(8) 0.054(2) Uani 1 1 d . . . . .
H28 H 0.0243 0.1234 0.4341 0.065 Uiso 1 1 calc R U . . .
C29 C 0.1947(11) 0.1784(9) 0.5898(8) 0.057(2) Uani 1 1 d . . . . .
H29 H 0.1407 0.2099 0.6234 0.069 Uiso 1 1 calc R U . . .
C30 C 0.3453(10) 0.1845(8) 0.6545(7) 0.0451(19) Uani 1 1 d . . . . .
H30 H 0.3924 0.2191 0.7314 0.054 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8140(2) 0.23180(16) 0.47609(14) 0.0359(4) Uani 1 1 d . . . . .
N1 N 0.8478(7) 0.2261(5) 0.7474(5) 0.0287(12) Uani 1 1 d . . . . .
N2 N 0.7934(7) 0.1328(5) 0.7882(5) 0.0314(12) Uani 1 1 d . . . . .
N3 N 0.5881(6) 0.1547(5) 0.6687(4) 0.0270(11) Uani 1 1 d . . . . .
N4 N 0.5172(7) -0.0017(6) 0.7494(5) 0.0405(15) Uani 1 1 d . . . . .
H4 H 0.4171 -0.0321 0.6996 0.049 Uiso 1 1 calc R U . . .
Ru1 Ru 0.79790(6) 0.37763(5) 0.61325(4) 0.02245(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.408(11) . ?
C1 C2 1.421(11) . ?
C1 C8 1.518(11) . ?
C1 Ru1 2.173(7) . ?
C2 C3 1.388(11) . ?
C2 Ru1 2.245(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.440(10) . ?
C3 Ru1 2.272(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(10) . ?
C4 C7 1.499(10) . ?
C4 Ru1 2.296(6) . ?
C5 C6 1.422(10) . ?
C5 Ru1 2.278(6) . ?
C5 H5 0.9300 . ?
C6 Ru1 2.151(6) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C10 1.511(18) . ?
C8 C9 1.524(14) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N1 1.331(8) . ?
C11 N3 1.372(8) . ?
C11 Ru1 2.003(6) . ?
C12 C17 1.380(9) . ?
C12 C13 1.400(9) . ?
C12 N1 1.417(8) . ?
C13 C14 1.395(9) . ?
C13 Ru1 2.085(6) . ?
C14 C15 1.388(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N2 1.312(8) . ?
C18 N4 1.357(8) . ?
C18 N3 1.385(8) . ?
C19 C20 1.379(11) . ?
C19 C24 1.382(10) . ?
C19 N4 1.415(9) . ?
C20 C21 1.389(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(12) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.361(10) . ?
C25 C30 1.380(9) . ?
C25 N3 1.443(8) . ?
C26 C27 1.391(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.370(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.364(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(11) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
Cl1 Ru1 2.4277(17) . ?
N1 N2 1.380(7) . ?
N4 H4 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 117.3(7) . . ?
C6 C1 C8 123.3(8) . . ?
C2 C1 C8 119.3(8) . . ?
C6 C1 Ru1 70.1(4) . . ?
C2 C1 Ru1 74.0(4) . . ?
C8 C1 Ru1 129.4(5) . . ?
C3 C2 C1 120.9(7) . . ?
C3 C2 Ru1 73.1(4) . . ?
C1 C2 Ru1 68.5(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
Ru1 C2 H2 131.7 . . ?
C2 C3 C4 121.1(7) . . ?
C2 C3 Ru1 71.1(4) . . ?
C4 C3 Ru1 72.5(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
Ru1 C3 H3 129.5 . . ?
C5 C4 C3 118.2(7) . . ?
C5 C4 C7 121.4(7) . . ?
C3 C4 C7 120.4(7) . . ?
C5 C4 Ru1 71.7(4) . . ?
C3 C4 Ru1 70.7(4) . . ?
C7 C4 Ru1 128.1(5) . . ?
C4 C5 C6 120.3(7) . . ?
C4 C5 Ru1 73.1(4) . . ?
C6 C5 Ru1 66.5(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
Ru1 C5 H5 133.8 . . ?
C1 C6 C5 121.8(7) . . ?
C1 C6 Ru1 71.9(4) . . ?
C5 C6 Ru1 76.2(4) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
Ru1 C6 H6 124.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C1 113.4(10) . . ?
C10 C8 C9 111.3(10) . . ?
C1 C8 C9 109.6(8) . . ?
C10 C8 H8 107.4 . . ?
C1 C8 H8 107.4 . . ?
C9 C8 H8 107.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 N3 102.8(5) . . ?
N1 C11 Ru1 118.3(5) . . ?
N3 C11 Ru1 138.9(5) . . ?
C17 C12 C13 125.1(6) . . ?
C17 C12 N1 123.4(6) . . ?
C13 C12 N1 111.4(5) . . ?
C14 C13 C12 114.8(6) . . ?
C14 C13 Ru1 129.3(5) . . ?
C12 C13 Ru1 115.9(5) . . ?
C15 C14 C13 121.6(6) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 120.9(7) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 117.7(7) . . ?
C12 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
N2 C18 N4 127.0(6) . . ?
N2 C18 N3 111.6(6) . . ?
N4 C18 N3 121.3(6) . . ?
C20 C19 C24 119.7(7) . . ?
C20 C19 N4 123.1(7) . . ?
C24 C19 N4 117.2(7) . . ?
C19 C20 C21 119.5(8) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.5(9) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.8(8) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.6(8) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 119.8(8) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C26 C25 C30 121.2(6) . . ?
C26 C25 N3 119.3(6) . . ?
C30 C25 N3 119.3(6) . . ?
C25 C26 C27 119.0(7) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C28 C27 C26 120.4(8) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.0(8) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.4(8) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 118.9(8) . . ?
C25 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C11 N1 N2 115.6(5) . . ?
C11 N1 C12 117.4(5) . . ?
N2 N1 C12 127.0(5) . . ?
C18 N2 N1 102.1(5) . . ?
C11 N3 C18 107.9(5) . . ?
C11 N3 C25 124.1(5) . . ?
C18 N3 C25 127.9(5) . . ?
C18 N4 C19 126.6(6) . . ?
C18 N4 H4 116.7 . . ?
C19 N4 H4 116.7 . . ?
C11 Ru1 C13 76.9(3) . . ?
C11 Ru1 C6 93.9(3) . . ?
C13 Ru1 C6 121.2(3) . . ?
C11 Ru1 C1 114.8(3) . . ?
C13 Ru1 C1 93.8(3) . . ?
C6 Ru1 C1 38.0(3) . . ?
C11 Ru1 C2 151.3(3) . . ?
C13 Ru1 C2 94.8(3) . . ?
C6 Ru1 C2 66.6(3) . . ?
C1 Ru1 C2 37.5(3) . . ?
C11 Ru1 C3 164.0(3) . . ?
C13 Ru1 C3 119.2(3) . . ?
C6 Ru1 C3 77.9(3) . . ?
C1 Ru1 C3 66.6(3) . . ?
C2 Ru1 C3 35.8(3) . . ?
C11 Ru1 C5 100.9(3) . . ?
C13 Ru1 C5 158.5(3) . . ?
C6 Ru1 C5 37.3(3) . . ?
C1 Ru1 C5 67.4(3) . . ?
C2 Ru1 C5 76.8(3) . . ?
C3 Ru1 C5 64.3(3) . . ?
C11 Ru1 C4 127.3(3) . . ?
C13 Ru1 C4 155.6(3) . . ?
C6 Ru1 C4 66.2(3) . . ?
C1 Ru1 C4 79.6(3) . . ?
C2 Ru1 C4 65.7(3) . . ?
C3 Ru1 C4 36.7(3) . . ?
C5 Ru1 C4 35.2(3) . . ?
C11 Ru1 Cl1 87.33(18) . . ?
C13 Ru1 Cl1 86.90(17) . . ?
C6 Ru1 Cl1 151.5(2) . . ?
C1 Ru1 Cl1 157.4(2) . . ?
C2 Ru1 Cl1 120.0(2) . . ?
C3 Ru1 Cl1 93.4(2) . . ?
C5 Ru1 Cl1 114.48(19) . . ?
C4 Ru1 Cl1 90.48(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -3.7(10) . . . . ?
C8 C1 C2 C3 179.9(7) . . . . ?
Ru1 C1 C2 C3 53.2(6) . . . . ?
C6 C1 C2 Ru1 -56.9(5) . . . . ?
C8 C1 C2 Ru1 126.6(7) . . . . ?
C1 C2 C3 C4 3.6(10) . . . . ?
Ru1 C2 C3 C4 54.7(6) . . . . ?
C1 C2 C3 Ru1 -51.1(6) . . . . ?
C2 C3 C4 C5 1.6(10) . . . . ?
Ru1 C3 C4 C5 55.7(5) . . . . ?
C2 C3 C4 C7 -177.6(7) . . . . ?
Ru1 C3 C4 C7 -123.6(6) . . . . ?
C2 C3 C4 Ru1 -54.0(6) . . . . ?
C3 C4 C5 C6 -6.5(9) . . . . ?
C7 C4 C5 C6 172.7(6) . . . . ?
Ru1 C4 C5 C6 48.7(6) . . . . ?
C3 C4 C5 Ru1 -55.2(5) . . . . ?
C7 C4 C5 Ru1 124.0(6) . . . . ?
C2 C1 C6 C5 -1.2(10) . . . . ?
C8 C1 C6 C5 175.1(7) . . . . ?
Ru1 C1 C6 C5 -60.1(6) . . . . ?
C2 C1 C6 Ru1 58.9(6) . . . . ?
C8 C1 C6 Ru1 -124.8(7) . . . . ?
C4 C5 C6 C1 6.4(10) . . . . ?
Ru1 C5 C6 C1 58.0(6) . . . . ?
C4 C5 C6 Ru1 -51.6(6) . . . . ?
C6 C1 C8 C10 30.4(12) . . . . ?
C2 C1 C8 C10 -153.4(9) . . . . ?
Ru1 C1 C8 C10 -60.4(12) . . . . ?
C6 C1 C8 C9 -94.7(12) . . . . ?
C2 C1 C8 C9 81.5(11) . . . . ?
Ru1 C1 C8 C9 174.5(9) . . . . ?
C17 C12 C13 C14 -1.1(10) . . . . ?
N1 C12 C13 C14 176.9(6) . . . . ?
C17 C12 C13 Ru1 177.8(5) . . . . ?
N1 C12 C13 Ru1 -4.2(7) . . . . ?
C12 C13 C14 C15 0.1(10) . . . . ?
Ru1 C13 C14 C15 -178.6(5) . . . . ?
C13 C14 C15 C16 1.1(12) . . . . ?
C14 C15 C16 C17 -1.4(12) . . . . ?
C13 C12 C17 C16 0.8(11) . . . . ?
N1 C12 C17 C16 -177.0(6) . . . . ?
C15 C16 C17 C12 0.5(11) . . . . ?
C24 C19 C20 C21 -2.6(12) . . . . ?
N4 C19 C20 C21 177.9(8) . . . . ?
C19 C20 C21 C22 1.3(14) . . . . ?
C20 C21 C22 C23 0.3(16) . . . . ?
C21 C22 C23 C24 -0.7(15) . . . . ?
C22 C23 C24 C19 -0.6(14) . . . . ?
C20 C19 C24 C23 2.2(12) . . . . ?
N4 C19 C24 C23 -178.2(8) . . . . ?
C30 C25 C26 C27 0.5(12) . . . . ?
N3 C25 C26 C27 -175.0(7) . . . . ?
C25 C26 C27 C28 0.7(13) . . . . ?
C26 C27 C28 C29 -1.2(14) . . . . ?
C27 C28 C29 C30 0.5(15) . . . . ?
C26 C25 C30 C29 -1.2(12) . . . . ?
N3 C25 C30 C29 174.3(7) . . . . ?
C28 C29 C30 C25 0.7(14) . . . . ?
N3 C11 N1 N2 0.0(7) . . . . ?
Ru1 C11 N1 N2 179.5(4) . . . . ?
N3 C11 N1 C12 -177.5(5) . . . . ?
Ru1 C11 N1 C12 2.0(8) . . . . ?
C17 C12 N1 C11 179.6(6) . . . . ?
C13 C12 N1 C11 1.5(8) . . . . ?
C17 C12 N1 N2 2.4(10) . . . . ?
C13 C12 N1 N2 -175.7(6) . . . . ?
N4 C18 N2 N1 -179.4(7) . . . . ?
N3 C18 N2 N1 0.5(7) . . . . ?
C11 N1 N2 C18 -0.3(7) . . . . ?
C12 N1 N2 C18 176.9(6) . . . . ?
N1 C11 N3 C18 0.3(7) . . . . ?
Ru1 C11 N3 C18 -179.0(6) . . . . ?
N1 C11 N3 C25 177.7(6) . . . . ?
Ru1 C11 N3 C25 -1.6(10) . . . . ?
N2 C18 N3 C11 -0.6(7) . . . . ?
N4 C18 N3 C11 179.4(6) . . . . ?
N2 C18 N3 C25 -177.8(6) . . . . ?
N4 C18 N3 C25 2.1(10) . . . . ?
C26 C25 N3 C11 74.6(9) . . . . ?
C30 C25 N3 C11 -100.9(8) . . . . ?
C26 C25 N3 C18 -108.5(8) . . . . ?
C30 C25 N3 C18 75.9(9) . . . . ?
N2 C18 N4 C19 15.9(12) . . . . ?
N3 C18 N4 C19 -164.1(7) . . . . ?
C20 C19 N4 C18 -17.0(12) . . . . ?
C24 C19 N4 C18 163.5(7) . . . . ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.133

_shelxl_version_number           2013-4

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

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1883007'
loop_
_audit_author_name
_audit_author_address
'Onur ^ahin'
;Sinop University
Turkey
;
_audit_update_record             
;
2018-12-04 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H17 N4, C10 H15 Cl3 Ir '
_chemical_formula_sum            'C30 H32 Cl3 Ir N4'
_chemical_formula_weight         747.14

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9976(9)
_cell_length_b                   11.8767(12)
_cell_length_c                   13.6237(14)
_cell_angle_alpha                98.645(4)
_cell_angle_beta                 96.039(5)
_cell_angle_gamma                110.163(4)
_cell_volume                     1479.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      26.35

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.04
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_max          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    4.809
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5481
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   Bruker

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_number            39096
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.889
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5978
_reflns_number_gt                4972
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+12.3920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5978
_refine_ls_number_parameters     347
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9456(9) 0.7036(8) 0.9406(6) 0.037(2) Uani 1 1 d . . . . .
C2 C 1.0028(9) 0.6139(8) 0.9021(6) 0.0338(19) Uani 1 1 d . . . . .
C3 C 0.8837(9) 0.4985(8) 0.8633(6) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.7525(9) 0.5190(9) 0.8799(6) 0.040(2) Uani 1 1 d . . . . .
C5 C 0.7897(10) 0.6450(9) 0.9252(6) 0.038(2) Uani 1 1 d . . . . .
C6 C 1.0306(12) 0.8336(9) 0.9890(8) 0.060(3) Uani 1 1 d . . . . .
H6A H 0.9660 0.8738 1.0078 0.090 Uiso 1 1 calc R U . . .
H6B H 1.0861 0.8740 0.9425 0.090 Uiso 1 1 calc R U . . .
H6C H 1.0946 0.8369 1.0480 0.090 Uiso 1 1 calc R U . . .
C7 C 1.1578(9) 0.6316(10) 0.9048(7) 0.054(3) Uani 1 1 d . . . . .
H7A H 1.1656 0.5565 0.8739 0.082 Uiso 1 1 calc R U . . .
H7B H 1.2064 0.6552 0.9735 0.082 Uiso 1 1 calc R U . . .
H7C H 1.2015 0.6946 0.8688 0.082 Uiso 1 1 calc R U . . .
C8 C 0.8953(13) 0.3802(9) 0.8186(8) 0.059(3) Uani 1 1 d . . . . .
H8A H 0.9949 0.3925 0.8163 0.089 Uiso 1 1 calc R U . . .
H8B H 0.8407 0.3513 0.7515 0.089 Uiso 1 1 calc R U . . .
H8C H 0.8578 0.3209 0.8591 0.089 Uiso 1 1 calc R U . . .
C9 C 0.6035(10) 0.4235(11) 0.8525(9) 0.069(3) Uani 1 1 d . . . . .
H9A H 0.6086 0.3467 0.8232 0.104 Uiso 1 1 calc R U . . .
H9B H 0.5460 0.4474 0.8049 0.104 Uiso 1 1 calc R U . . .
H9C H 0.5602 0.4151 0.9120 0.104 Uiso 1 1 calc R U . . .
C10 C 0.6878(12) 0.7024(11) 0.9612(8) 0.065(3) Uani 1 1 d . . . . .
H10A H 0.7400 0.7879 0.9886 0.097 Uiso 1 1 calc R U . . .
H10B H 0.6434 0.6631 1.0124 0.097 Uiso 1 1 calc R U . . .
H10C H 0.6146 0.6932 0.9059 0.097 Uiso 1 1 calc R U . . .
C11 C 0.2668(9) 0.5274(7) 0.5610(6) 0.0334(19) Uani 1 1 d . . . . .
H11 H 0.2119 0.4914 0.4973 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4074(9) 0.7292(7) 0.5253(6) 0.038(2) Uani 1 1 d . . . . .
C13 C 0.3044(11) 0.7616(9) 0.4747(8) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.2086 0.7306 0.4839 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3466(14) 0.8420(10) 0.4094(8) 0.067(3) Uani 1 1 d . . . . .
H14 H 0.2789 0.8655 0.3745 0.081 Uiso 1 1 calc R U . . .
C15 C 0.4871(14) 0.8858(9) 0.3968(8) 0.066(3) Uani 1 1 d . . . . .
H15 H 0.5154 0.9399 0.3535 0.079 Uiso 1 1 calc R U . . .
C16 C 0.5879(13) 0.8509(10) 0.4476(9) 0.070(3) Uani 1 1 d . . . . .
H16 H 0.6834 0.8809 0.4376 0.084 Uiso 1 1 calc R U . . .
C17 C 0.5489(11) 0.7720(9) 0.5131(8) 0.054(3) Uani 1 1 d . . . . .
H17 H 0.6168 0.7486 0.5480 0.065 Uiso 1 1 calc R U . . .
C18 C 0.4162(8) 0.6566(7) 0.6901(6) 0.0304(18) Uani 1 1 d . . . . .
C19 C 0.4879(9) 0.8654(7) 0.7827(6) 0.0344(19) Uani 1 1 d . . . . .
C20 C 0.3481(9) 0.8624(8) 0.7673(7) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.2735 0.7925 0.7307 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3200(12) 0.9644(9) 0.8070(9) 0.060(3) Uani 1 1 d . . . . .
H21 H 0.2257 0.9625 0.7976 0.072 Uiso 1 1 calc R U . . .
C22 C 0.4298(14) 1.0686(10) 0.8601(9) 0.070(3) Uani 1 1 d . . . . .
H22 H 0.4105 1.1371 0.8868 0.084 Uiso 1 1 calc R U . . .
C23 C 0.5675(13) 1.0699(10) 0.8729(9) 0.072(3) Uani 1 1 d . . . . .
H23 H 0.6420 1.1404 0.9087 0.086 Uiso 1 1 calc R U . . .
C24 C 0.5996(11) 0.9701(9) 0.8346(8) 0.055(3) Uani 1 1 d . . . . .
H24 H 0.6943 0.9730 0.8435 0.066 Uiso 1 1 calc R U . . .
C25 C 0.1838(8) 0.3507(7) 0.6441(6) 0.0308(18) Uani 1 1 d . . . . .
C26 C 0.1971(10) 0.3117(9) 0.7332(7) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.2566 0.3648 0.7910 0.054 Uiso 1 1 calc R U . . .
C27 C 0.1189(12) 0.1902(10) 0.7340(9) 0.059(3) Uani 1 1 d . . . . .
H27 H 0.1290 0.1611 0.7929 0.071 Uiso 1 1 calc R U . . .
C28 C 0.0283(13) 0.1128(10) 0.6515(10) 0.068(3) Uani 1 1 d . . . . .
H28 H -0.0259 0.0324 0.6542 0.082 Uiso 1 1 calc R U . . .
C29 C 0.0178(13) 0.1553(9) 0.5637(9) 0.069(3) Uani 1 1 d . . . . .
H29 H -0.0439 0.1024 0.5067 0.083 Uiso 1 1 calc R U . . .
C30 C 0.0962(11) 0.2741(9) 0.5579(8) 0.057(3) Uani 1 1 d . . . . .
H30 H 0.0900 0.3015 0.4977 0.068 Uiso 1 1 calc R U . . .
Cl1 Cl 1.0040(2) 0.6035(2) 0.65481(15) 0.0402(5) Uani 1 1 d . . . . .
Cl2 Cl 0.8843(3) 0.8318(2) 0.7454(2) 0.0522(6) Uani 1 1 d . . . . .
Cl3 Cl 0.6543(2) 0.5505(2) 0.64934(17) 0.0428(5) Uani 1 1 d . . . . .
Ir1 Ir 0.85994(3) 0.63386(3) 0.78229(2) 0.02596(10) Uani 1 1 d . . . . .
N1 N 0.3632(7) 0.6417(6) 0.5899(5) 0.0288(14) Uani 1 1 d . . . . .
N2 N 0.2645(6) 0.4756(5) 0.6397(5) 0.0265(14) Uani 1 1 d . . . . .
N3 N 0.3561(7) 0.5554(6) 0.7229(5) 0.0315(15) Uani 1 1 d . . . . .
N4 N 0.5198(8) 0.7610(7) 0.7474(6) 0.0383(17) Uani 1 1 d D . . . .
H4A H 0.608(4) 0.772(10) 0.742(8) 0.07(4) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.433(11) . ?
C1 C5 1.448(12) . ?
C1 C6 1.487(13) . ?
C1 Ir1 2.158(8) . ?
C2 C3 1.449(12) . ?
C2 C7 1.486(11) . ?
C2 Ir1 2.150(7) . ?
C3 C4 1.448(11) . ?
C3 C8 1.492(12) . ?
C3 Ir1 2.145(8) . ?
C4 C5 1.432(13) . ?
C4 C9 1.495(13) . ?
C4 Ir1 2.149(8) . ?
C5 C10 1.493(12) . ?
C5 Ir1 2.139(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N2 1.312(10) . ?
C11 N1 1.335(10) . ?
C11 H11 0.9300 . ?
C12 C17 1.366(12) . ?
C12 C13 1.374(12) . ?
C12 N1 1.446(10) . ?
C13 C14 1.391(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.360(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N3 1.313(10) . ?
C18 N4 1.369(10) . ?
C18 N1 1.374(10) . ?
C19 C20 1.379(12) . ?
C19 C24 1.380(12) . ?
C19 N4 1.413(11) . ?
C20 C21 1.381(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(15) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.373(11) . ?
C25 C30 1.374(12) . ?
C25 N2 1.438(9) . ?
C26 C27 1.386(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.352(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(13) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
Cl1 Ir1 2.433(2) . ?
Cl2 Ir1 2.413(2) . ?
Cl3 Ir1 2.400(2) . ?
N2 N3 1.371(9) . ?
N4 H4A 0.85(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 107.9(7) . . ?
C2 C1 C6 126.3(8) . . ?
C5 C1 C6 125.8(8) . . ?
C2 C1 Ir1 70.3(4) . . ?
C5 C1 Ir1 69.6(5) . . ?
C6 C1 Ir1 126.2(6) . . ?
C1 C2 C3 108.6(7) . . ?
C1 C2 C7 126.8(8) . . ?
C3 C2 C7 124.5(8) . . ?
C1 C2 Ir1 70.9(4) . . ?
C3 C2 Ir1 70.1(4) . . ?
C7 C2 Ir1 127.0(6) . . ?
C4 C3 C2 106.9(8) . . ?
C4 C3 C8 126.7(9) . . ?
C2 C3 C8 126.3(8) . . ?
C4 C3 Ir1 70.4(4) . . ?
C2 C3 Ir1 70.5(4) . . ?
C8 C3 Ir1 126.0(6) . . ?
C5 C4 C3 108.7(8) . . ?
C5 C4 C9 126.3(9) . . ?
C3 C4 C9 125.0(9) . . ?
C5 C4 Ir1 70.1(5) . . ?
C3 C4 Ir1 70.1(4) . . ?
C9 C4 Ir1 125.1(6) . . ?
C4 C5 C1 107.9(7) . . ?
C4 C5 C10 126.0(9) . . ?
C1 C5 C10 125.7(9) . . ?
C4 C5 Ir1 70.9(5) . . ?
C1 C5 Ir1 71.0(5) . . ?
C10 C5 Ir1 129.0(6) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 N1 106.9(7) . . ?
N2 C11 H11 126.5 . . ?
N1 C11 H11 126.5 . . ?
C17 C12 C13 122.5(9) . . ?
C17 C12 N1 118.6(8) . . ?
C13 C12 N1 118.8(8) . . ?
C12 C13 C14 118.5(10) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 119.7(11) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.6(10) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 120.8(11) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 117.9(10) . . ?
C12 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
N3 C18 N4 124.6(8) . . ?
N3 C18 N1 110.5(7) . . ?
N4 C18 N1 124.9(7) . . ?
C20 C19 C24 120.6(8) . . ?
C20 C19 N4 120.9(8) . . ?
C24 C19 N4 118.5(8) . . ?
C19 C20 C21 119.2(9) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 120.8(10) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 118.8(10) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 122.1(10) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C19 118.4(10) . . ?
C23 C24 H24 120.8 . . ?
C19 C24 H24 120.8 . . ?
C26 C25 C30 122.3(8) . . ?
C26 C25 N2 119.4(8) . . ?
C30 C25 N2 118.3(7) . . ?
C25 C26 C27 117.6(9) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 H26 121.2 . . ?
C28 C27 C26 121.9(10) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 118.7(10) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C28 C29 C30 121.8(10) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C29 117.6(9) . . ?
C25 C30 H30 121.2 . . ?
C29 C30 H30 121.2 . . ?
C5 Ir1 C3 66.2(3) . . ?
C5 Ir1 C4 39.0(3) . . ?
C3 Ir1 C4 39.4(3) . . ?
C5 Ir1 C2 65.8(3) . . ?
C3 Ir1 C2 39.4(3) . . ?
C4 Ir1 C2 65.6(3) . . ?
C5 Ir1 C1 39.4(3) . . ?
C3 Ir1 C1 65.9(3) . . ?
C4 Ir1 C1 65.4(3) . . ?
C2 Ir1 C1 38.9(3) . . ?
C5 Ir1 Cl3 109.9(3) . . ?
C3 Ir1 Cl3 112.2(2) . . ?
C4 Ir1 Cl3 93.0(2) . . ?
C2 Ir1 Cl3 151.5(2) . . ?
C1 Ir1 Cl3 148.8(2) . . ?
C5 Ir1 Cl2 101.7(2) . . ?
C3 Ir1 Cl2 159.9(2) . . ?
C4 Ir1 Cl2 137.4(3) . . ?
C2 Ir1 Cl2 121.7(2) . . ?
C1 Ir1 Cl2 94.4(2) . . ?
Cl3 Ir1 Cl2 86.70(8) . . ?
C5 Ir1 Cl1 159.6(2) . . ?
C3 Ir1 Cl1 97.1(2) . . ?
C4 Ir1 Cl1 132.1(3) . . ?
C2 Ir1 Cl1 93.9(2) . . ?
C1 Ir1 Cl1 124.2(2) . . ?
Cl3 Ir1 Cl1 86.87(7) . . ?
Cl2 Ir1 Cl1 90.54(9) . . ?
C11 N1 C18 106.9(7) . . ?
C11 N1 C12 125.7(7) . . ?
C18 N1 C12 127.3(7) . . ?
C11 N2 N3 111.6(6) . . ?
C11 N2 C25 127.5(7) . . ?
N3 N2 C25 120.8(6) . . ?
C18 N3 N2 104.1(6) . . ?
C18 N4 C19 121.6(7) . . ?
C18 N4 H4A 117(8) . . ?
C19 N4 H4A 117(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
C5 C1 C2 C3 -0.5(9) . . . . ?
C6 C1 C2 C3 178.7(8) . . . . ?
Ir1 C1 C2 C3 -60.2(5) . . . . ?
C5 C1 C2 C7 -177.8(8) . . . . ?
C6 C1 C2 C7 1.4(14) . . . . ?
Ir1 C1 C2 C7 122.5(8) . . . . ?
C5 C1 C2 Ir1 59.7(5) . . . . ?
C6 C1 C2 Ir1 -121.1(9) . . . . ?
C1 C2 C3 C4 -0.7(9) . . . . ?
C7 C2 C3 C4 176.7(7) . . . . ?
Ir1 C2 C3 C4 -61.4(5) . . . . ?
C1 C2 C3 C8 -178.5(8) . . . . ?
C7 C2 C3 C8 -1.1(13) . . . . ?
Ir1 C2 C3 C8 120.8(9) . . . . ?
C1 C2 C3 Ir1 60.7(5) . . . . ?
C7 C2 C3 Ir1 -121.9(8) . . . . ?
C2 C3 C4 C5 1.6(9) . . . . ?
C8 C3 C4 C5 179.4(8) . . . . ?
Ir1 C3 C4 C5 -59.7(5) . . . . ?
C2 C3 C4 C9 -179.1(8) . . . . ?
C8 C3 C4 C9 -1.3(14) . . . . ?
Ir1 C3 C4 C9 119.6(9) . . . . ?
C2 C3 C4 Ir1 61.4(5) . . . . ?
C8 C3 C4 Ir1 -120.8(9) . . . . ?
C3 C4 C5 C1 -1.9(9) . . . . ?
C9 C4 C5 C1 178.8(8) . . . . ?
Ir1 C4 C5 C1 -61.7(5) . . . . ?
C3 C4 C5 C10 -175.4(8) . . . . ?
C9 C4 C5 C10 5.3(14) . . . . ?
Ir1 C4 C5 C10 124.8(8) . . . . ?
C3 C4 C5 Ir1 59.8(5) . . . . ?
C9 C4 C5 Ir1 -119.5(9) . . . . ?
C2 C1 C5 C4 1.5(9) . . . . ?
C6 C1 C5 C4 -177.7(8) . . . . ?
Ir1 C1 C5 C4 61.6(5) . . . . ?
C2 C1 C5 C10 175.0(8) . . . . ?
C6 C1 C5 C10 -4.2(13) . . . . ?
Ir1 C1 C5 C10 -124.9(8) . . . . ?
C2 C1 C5 Ir1 -60.1(5) . . . . ?
C6 C1 C5 Ir1 120.6(9) . . . . ?
C17 C12 C13 C14 -0.6(16) . . . . ?
N1 C12 C13 C14 -177.3(9) . . . . ?
C12 C13 C14 C15 0.3(17) . . . . ?
C13 C14 C15 C16 0.4(18) . . . . ?
C14 C15 C16 C17 -0.8(18) . . . . ?
C13 C12 C17 C16 0.2(16) . . . . ?
N1 C12 C17 C16 177.0(9) . . . . ?
C15 C16 C17 C12 0.4(17) . . . . ?
C24 C19 C20 C21 -1.8(14) . . . . ?
N4 C19 C20 C21 177.0(9) . . . . ?
C19 C20 C21 C22 0.9(16) . . . . ?
C20 C21 C22 C23 0.1(18) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C22 C23 C24 C19 -0.7(19) . . . . ?
C20 C19 C24 C23 1.7(15) . . . . ?
N4 C19 C24 C23 -177.1(10) . . . . ?
C30 C25 C26 C27 0.3(14) . . . . ?
N2 C25 C26 C27 -179.2(8) . . . . ?
C25 C26 C27 C28 -2.3(16) . . . . ?
C26 C27 C28 C29 2.3(18) . . . . ?
C27 C28 C29 C30 -0.4(19) . . . . ?
C26 C25 C30 C29 1.5(15) . . . . ?
N2 C25 C30 C29 -178.9(9) . . . . ?
C28 C29 C30 C25 -1.5(18) . . . . ?
N2 C11 N1 C18 -1.2(9) . . . . ?
N2 C11 N1 C12 175.7(7) . . . . ?
N3 C18 N1 C11 0.4(9) . . . . ?
N4 C18 N1 C11 178.7(8) . . . . ?
N3 C18 N1 C12 -176.5(7) . . . . ?
N4 C18 N1 C12 1.8(12) . . . . ?
C17 C12 N1 C11 -117.9(10) . . . . ?
C13 C12 N1 C11 59.0(12) . . . . ?
C17 C12 N1 C18 58.4(12) . . . . ?
C13 C12 N1 C18 -124.7(9) . . . . ?
N1 C11 N2 N3 1.7(9) . . . . ?
N1 C11 N2 C25 -176.0(7) . . . . ?
C26 C25 N2 C11 178.6(8) . . . . ?
C30 C25 N2 C11 -1.0(12) . . . . ?
C26 C25 N2 N3 1.1(11) . . . . ?
C30 C25 N2 N3 -178.5(8) . . . . ?
N4 C18 N3 N2 -177.8(7) . . . . ?
N1 C18 N3 N2 0.6(8) . . . . ?
C11 N2 N3 C18 -1.4(8) . . . . ?
C25 N2 N3 C18 176.5(6) . . . . ?
N3 C18 N4 C19 -106.0(10) . . . . ?
N1 C18 N4 C19 75.9(11) . . . . ?
C20 C19 N4 C18 5.2(13) . . . . ?
C24 C19 N4 C18 -176.0(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11 Cl1 0.93 2.63 3.528(8) 163.2 2_666
C11 H11 Cl3 0.93 2.60 3.142(9) 117.8 2_666
C20 H20 Cl1 0.93 2.81 3.717(9) 164.5 1_455
C30 H30 Cl1 0.93 2.74 3.629(10) 160.7 2_666
N4 H4A Cl2 0.85(2) 2.60(3) 3.450(8) 172(10) .

_refine_diff_density_max         1.109
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.195

_shelxl_version_number           2013-4

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

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1883005'
loop_
_audit_author_name
_audit_author_address
'Onur Sahin'
;Sinop University
Turkey
;
_audit_update_record             
;
2020-10-27 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;

_vrf_PLAT331_I                   
;
PROBLEM:  Small Aver Phenyl C-C Dist C19      --C24      .       1.35 Ang.   
RESPONSE: Thermal vibration differences between these atoms cause
deviations in bond distances. In order to solve this problem, the
thermal vibrations of the atoms should be limited, but this causes
the solution values (R and wR) to increase. Therefore this alert in
Level B was could not be solved.
;

_vrf_PLAT342_I                   
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.02004 Ang.    
RESPONSE: The crystal used for data collection was not very good in quality.
So, the goodness of the crystallographic data was not as desired.
This is the reason of high thermal vibrations of phenyl carbon atoms.
Therefore this alert in Level B was could not be solved.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C30 H30 Cl N4 Rh), C H2 Cl2 '
_chemical_formula_sum            'C91 H92 Cl5 N12 Rh3'
_chemical_formula_weight         1839.74

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6235(10)
_cell_length_b                   15.9331(13)
_cell_length_c                   21.3560(18)
_cell_angle_alpha                69.077(3)
_cell_angle_beta                 83.636(4)
_cell_angle_gamma                88.592(3)
_cell_volume                     4302.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      26.54

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.04
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_max          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.776
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   Bruker

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62298
_diffrn_reflns_av_unetI/netI     0.1123
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.892
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             15757
_reflns_number_gt                9909
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+71.8924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15757
_refine_ls_number_parameters     1006
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.1000
_refine_ls_wR_factor_ref         0.2431
_refine_ls_wR_factor_gt          0.2201
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3271(12) 1.0045(10) 0.7887(6) 0.058(4) Uani 1 1 d . . . . .
C2 C 0.4298(11) 1.0116(9) 0.7652(7) 0.053(4) Uani 1 1 d . . . . .
C3 C 0.4621(10) 0.9303(9) 0.7567(6) 0.048(3) Uani 1 1 d . . . . .
C4 C 0.3778(13) 0.8717(9) 0.7751(7) 0.059(4) Uani 1 1 d . . . . .
C5 C 0.2949(11) 0.9171(11) 0.7935(6) 0.062(4) Uani 1 1 d . . . . .
C6 C 0.2696(14) 1.0719(13) 0.8123(8) 0.095(6) Uani 1 1 d . . . . .
H6A H 0.2753 1.0583 0.8593 0.142 Uiso 1 1 calc R U . . .
H6B H 0.2013 1.0690 0.8058 0.142 Uiso 1 1 calc R U . . .
H6C H 0.2956 1.1312 0.7868 0.142 Uiso 1 1 calc R U . . .
C7 C 0.4954(13) 1.0892(10) 0.7538(9) 0.083(5) Uani 1 1 d . . . . .
H7A H 0.5574 1.0682 0.7706 0.124 Uiso 1 1 calc R U . . .
H7B H 0.4650 1.1265 0.7770 0.124 Uiso 1 1 calc R U . . .
H7C H 0.5065 1.1234 0.7064 0.124 Uiso 1 1 calc R U . . .
C8 C 0.5663(12) 0.9094(13) 0.7394(8) 0.089(6) Uani 1 1 d . . . . .
H8A H 0.5993 0.9626 0.7076 0.134 Uiso 1 1 calc R U . . .
H8B H 0.5676 0.8635 0.7199 0.134 Uiso 1 1 calc R U . . .
H8C H 0.5994 0.8885 0.7795 0.134 Uiso 1 1 calc R U . . .
C9 C 0.3772(16) 0.7748(10) 0.7798(8) 0.097(7) Uani 1 1 d . . . . .
H9A H 0.3734 0.7360 0.8262 0.146 Uiso 1 1 calc R U . . .
H9B H 0.4367 0.7631 0.7558 0.146 Uiso 1 1 calc R U . . .
H9C H 0.3211 0.7637 0.7601 0.146 Uiso 1 1 calc R U . . .
C10 C 0.1968(14) 0.8773(16) 0.8203(9) 0.123(8) Uani 1 1 d . . . . .
H10A H 0.1983 0.8144 0.8271 0.184 Uiso 1 1 calc DR U . . .
H10B H 0.1504 0.9064 0.7890 0.184 Uiso 1 1 calc DR U . . .
H10C H 0.1772 0.8848 0.8626 0.184 Uiso 1 1 calc R U . . .
C11 C 0.3334(8) 0.9298(7) 0.6205(5) 0.034(3) Uani 1 1 d . . . . .
C12 C 0.4907(9) 0.8568(8) 0.5973(6) 0.041(3) Uani 1 1 d . . . . .
C13 C 0.5616(10) 0.9242(10) 0.5759(7) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.5441 0.9841 0.5575 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6597(10) 0.9005(13) 0.5824(8) 0.071(5) Uani 1 1 d . . . . .
H14 H 0.7088 0.9449 0.5684 0.085 Uiso 1 1 calc R U . . .
C15 C 0.6844(13) 0.8119(14) 0.6093(10) 0.086(6) Uani 1 1 d . . . . .
H15 H 0.7501 0.7962 0.6139 0.103 Uiso 1 1 calc R U . . .
C16 C 0.6135(14) 0.7473(12) 0.6292(10) 0.091(6) Uani 1 1 d . . . . .
H16 H 0.6311 0.6874 0.6474 0.109 Uiso 1 1 calc R U . . .
C17 C 0.5165(11) 0.7681(9) 0.6231(8) 0.066(4) Uani 1 1 d . . . . .
H17 H 0.4685 0.7229 0.6362 0.080 Uiso 1 1 calc R U . . .
C18 C 0.3342(9) 0.8651(8) 0.5436(6) 0.038(3) Uani 1 1 d . . . . .
C19 C 0.3253(8) 0.7945(8) 0.4583(6) 0.039(3) Uani 1 1 d . . . . .
C20 C 0.3747(10) 0.7410(10) 0.4286(8) 0.061(4) Uani 1 1 d . . . . .
H20 H 0.4372 0.7214 0.4406 0.073 Uiso 1 1 calc R U . . .
C21 C 0.3363(12) 0.7148(11) 0.3815(8) 0.069(4) Uani 1 1 d . . . . .
H21 H 0.3729 0.6788 0.3619 0.082 Uiso 1 1 calc R U . . .
C22 C 0.2462(11) 0.7411(11) 0.3640(8) 0.067(4) Uani 1 1 d . . . . .
H22 H 0.2191 0.7234 0.3324 0.081 Uiso 1 1 calc R U . . .
C23 C 0.1963(14) 0.7932(17) 0.3928(11) 0.122(9) Uani 1 1 d . . . . .
H23 H 0.1344 0.8134 0.3799 0.147 Uiso 1 1 calc R U . . .
C24 C 0.2347(12) 0.8184(14) 0.4421(10) 0.096(7) Uani 1 1 d . . . . .
H24 H 0.1966 0.8519 0.4634 0.116 Uiso 1 1 calc R U . . .
C25 C 0.1777(9) 0.9951(9) 0.6088(6) 0.046(3) Uani 1 1 d . . . . .
C26 C 0.0916(11) 1.0152(11) 0.5800(7) 0.066(4) Uani 1 1 d . . . . .
H26 H 0.0754 0.9896 0.5495 0.079 Uiso 1 1 calc R U . . .
C27 C 0.0292(13) 1.0747(14) 0.5974(10) 0.102(7) Uani 1 1 d . . . . .
H27 H -0.0293 1.0913 0.5779 0.122 Uiso 1 1 calc R U . . .
C28 C 0.0549(14) 1.1090(14) 0.6443(10) 0.103(7) Uani 1 1 d . . . . .
H28 H 0.0124 1.1485 0.6565 0.124 Uiso 1 1 calc R U . . .
C29 C 0.1420(11) 1.0867(11) 0.6735(8) 0.069(4) Uani 1 1 d . . . . .
H29 H 0.1569 1.1108 0.7051 0.082 Uiso 1 1 calc R U . . .
C30 C 0.2073(10) 1.0283(9) 0.6560(6) 0.048(3) Uani 1 1 d . . . . .
C31 C 0.5819(9) 0.3070(8) 1.0233(6) 0.042(3) Uani 1 1 d . . . . .
C32 C 0.6411(9) 0.2409(9) 1.0066(5) 0.043(3) Uani 1 1 d . . . . .
C33 C 0.5836(9) 0.1637(8) 1.0237(5) 0.040(3) Uani 1 1 d . . . . .
C34 C 0.4879(9) 0.1787(8) 1.0552(5) 0.040(3) Uani 1 1 d . . . . .
C35 C 0.4902(9) 0.2660(9) 1.0581(6) 0.044(3) Uani 1 1 d . . . . .
C36 C 0.6191(13) 0.3977(10) 1.0184(8) 0.076(5) Uani 1 1 d . . . . .
H36A H 0.5643 0.4374 1.0163 0.114 Uiso 1 1 calc R U . . .
H36B H 0.6646 0.4221 0.9785 0.114 Uiso 1 1 calc R U . . .
H36C H 0.6518 0.3914 1.0574 0.114 Uiso 1 1 calc R U . . .
C37 C 0.7462(9) 0.2546(11) 0.9774(7) 0.067(4) Uani 1 1 d . . . . .
H37A H 0.7864 0.2580 1.0106 0.101 Uiso 1 1 calc R U . . .
H37B H 0.7532 0.3095 0.9390 0.101 Uiso 1 1 calc R U . . .
H37C H 0.7669 0.2052 0.9637 0.101 Uiso 1 1 calc R U . . .
C38 C 0.6125(12) 0.0765(9) 1.0150(8) 0.070(4) Uani 1 1 d . . . . .
H38A H 0.6789 0.0817 0.9934 0.105 Uiso 1 1 calc R U . . .
H38B H 0.5685 0.0629 0.9876 0.105 Uiso 1 1 calc R U . . .
H38C H 0.6086 0.0292 1.0584 0.105 Uiso 1 1 calc R U . . .
C39 C 0.4063(11) 0.1085(10) 1.0824(7) 0.069(5) Uani 1 1 d . . . . .
H39A H 0.3531 0.1304 1.1055 0.104 Uiso 1 1 calc R U . . .
H39B H 0.4312 0.0544 1.1132 0.104 Uiso 1 1 calc R U . . .
H39C H 0.3827 0.0962 1.0458 0.104 Uiso 1 1 calc R U . . .
C40 C 0.4122(12) 0.3064(12) 1.0944(7) 0.079(5) Uani 1 1 d . . . . .
H40A H 0.3508 0.2742 1.1017 0.118 Uiso 1 1 calc R U . . .
H40B H 0.4038 0.3684 1.0675 0.118 Uiso 1 1 calc R U . . .
H40C H 0.4325 0.3024 1.1370 0.118 Uiso 1 1 calc R U . . .
C41 C 0.5683(8) 0.3587(7) 0.8587(5) 0.030(2) Uani 1 1 d . . . . .
C42 C 0.4293(8) 0.4475(7) 0.8613(5) 0.034(3) Uani 1 1 d . . . . .
C43 C 0.4023(8) 0.3761(7) 0.9214(5) 0.033(3) Uani 1 1 d . . . . .
C44 C 0.3072(9) 0.3785(9) 0.9510(7) 0.049(3) Uani 1 1 d . . . . .
H44 H 0.2842 0.3315 0.9902 0.058 Uiso 1 1 calc R U . . .
C45 C 0.2450(9) 0.4501(9) 0.9234(8) 0.054(4) Uani 1 1 d . . . . .
H45 H 0.1816 0.4506 0.9446 0.064 Uiso 1 1 calc R U . . .
C46 C 0.2770(10) 0.5202(9) 0.8646(7) 0.051(3) Uani 1 1 d . . . . .
H46 H 0.2351 0.5677 0.8466 0.062 Uiso 1 1 calc R U . . .
C47 C 0.3692(10) 0.5203(8) 0.8330(6) 0.045(3) Uani 1 1 d . . . . .
H47 H 0.3915 0.5674 0.7937 0.054 Uiso 1 1 calc R U . . .
C48 C 0.6335(8) 0.4353(7) 0.7536(5) 0.033(3) Uani 1 1 d . . . . .
C49 C 0.6650(9) 0.5131(8) 0.6335(6) 0.039(3) Uani 1 1 d . . . . .
C50 C 0.5695(11) 0.5166(10) 0.6165(6) 0.057(4) Uani 1 1 d . . . . .
H50 H 0.5208 0.4783 0.6462 0.068 Uiso 1 1 calc R U . . .
C51 C 0.5467(12) 0.5762(12) 0.5559(7) 0.075(5) Uani 1 1 d . . . . .
H51 H 0.4825 0.5781 0.5445 0.090 Uiso 1 1 calc R U . . .
C52 C 0.6168(12) 0.6323(13) 0.5124(7) 0.086(6) Uani 1 1 d . . . . .
H52 H 0.6004 0.6730 0.4714 0.103 Uiso 1 1 calc R U . . .
C53 C 0.7115(12) 0.6294(12) 0.5282(7) 0.084(6) Uani 1 1 d . . . . .
H53 H 0.7592 0.6685 0.4981 0.101 Uiso 1 1 calc R U . . .
C54 C 0.7370(10) 0.5688(9) 0.5890(6) 0.055(4) Uani 1 1 d . . . . .
H54 H 0.8018 0.5659 0.5994 0.065 Uiso 1 1 calc R U . . .
C55 C 0.7104(8) 0.2861(6) 0.8139(5) 0.027(2) Uani 1 1 d . . . . .
C56 C 0.8104(8) 0.3042(8) 0.8015(5) 0.038(3) Uani 1 1 d . . . . .
H56 H 0.8344 0.3616 0.7936 0.045 Uiso 1 1 calc R U . . .
C57 C 0.8749(9) 0.2359(9) 0.8012(6) 0.051(3) Uani 1 1 d . . . . .
H57 H 0.9426 0.2475 0.7922 0.062 Uiso 1 1 calc R U . . .
C58 C 0.8390(10) 0.1509(9) 0.8140(7) 0.054(4) Uani 1 1 d . . . . .
H58 H 0.8821 0.1049 0.8137 0.065 Uiso 1 1 calc R U . . .
C59 C 0.7392(10) 0.1343(9) 0.8274(7) 0.055(4) Uani 1 1 d . . . . .
H59 H 0.7152 0.0765 0.8368 0.066 Uiso 1 1 calc R U . . .
C60 C 0.6741(8) 0.2013(7) 0.8272(6) 0.038(3) Uani 1 1 d . . . . .
H60 H 0.6064 0.1894 0.8359 0.045 Uiso 1 1 calc R U . . .
C61 C 0.1918(9) 0.6033(8) 0.6275(7) 0.048(3) Uani 1 1 d . . . . .
C62 C 0.1458(10) 0.5880(8) 0.5782(7) 0.051(3) Uani 1 1 d . . . . .
C63 C 0.0586(10) 0.6422(9) 0.5668(6) 0.053(4) Uani 1 1 d . . . . .
C64 C 0.0520(10) 0.6921(8) 0.6084(7) 0.053(4) Uani 1 1 d . . . . .
C65 C 0.1320(10) 0.6650(8) 0.6503(6) 0.052(3) Uani 1 1 d . . . . .
C66 C 0.1603(16) 0.7074(11) 0.6982(8) 0.099(7) Uani 1 1 d . . . . .
H66A H 0.1916 0.6637 0.7337 0.149 Uiso 1 1 calc R U . . .
H66B H 0.1021 0.7288 0.7171 0.149 Uiso 1 1 calc R U . . .
H66C H 0.2052 0.7568 0.6744 0.149 Uiso 1 1 calc R U . . .
C67 C 0.2901(10) 0.5702(11) 0.6500(9) 0.089(6) Uani 1 1 d . . . . .
H67A H 0.2882 0.5573 0.6976 0.134 Uiso 1 1 calc R U . . .
H67B H 0.3398 0.6154 0.6263 0.134 Uiso 1 1 calc R U . . .
H67C H 0.3055 0.5165 0.6405 0.134 Uiso 1 1 calc R U . . .
C68 C 0.1799(14) 0.5280(12) 0.5391(8) 0.094(6) Uani 1 1 d . . . . .
H68A H 0.2390 0.4979 0.5555 0.141 Uiso 1 1 calc R U . . .
H68B H 0.1933 0.5638 0.4921 0.141 Uiso 1 1 calc R U . . .
H68C H 0.1292 0.4843 0.5450 0.141 Uiso 1 1 calc R U . . .
C69 C -0.0069(14) 0.6459(14) 0.5138(8) 0.108(8) Uani 1 1 d . . . . .
H69A H -0.0636 0.6815 0.5175 0.162 Uiso 1 1 calc R U . . .
H69B H -0.0280 0.5861 0.5201 0.162 Uiso 1 1 calc R U . . .
H69C H 0.0290 0.6724 0.4699 0.162 Uiso 1 1 calc R U . . .
C70 C -0.0152(14) 0.7680(10) 0.6067(10) 0.104(7) Uani 1 1 d . . . . .
H70A H 0.0201 0.8239 0.5842 0.156 Uiso 1 1 calc R U . . .
H70B H -0.0388 0.7630 0.6519 0.156 Uiso 1 1 calc R U . . .
H70C H -0.0702 0.7658 0.5828 0.156 Uiso 1 1 calc R U . . .
C71 C 0.0721(8) 0.4542(7) 0.7618(5) 0.029(2) Uani 1 1 d . . . . .
C72 C 0.2118(8) 0.3558(7) 0.7454(5) 0.030(2) Uani 1 1 d . . . . .
C73 C 0.1885(10) 0.3297(8) 0.6938(6) 0.046(3) Uani 1 1 d . . . . .
H73 H 0.1239 0.3320 0.6832 0.056 Uiso 1 1 calc R U . . .
C74 C 0.2630(12) 0.3006(9) 0.6584(6) 0.058(4) Uani 1 1 d . . . . .
H74 H 0.2490 0.2830 0.6232 0.070 Uiso 1 1 calc R U . . .
C75 C 0.3594(11) 0.2970(10) 0.6748(7) 0.060(4) Uani 1 1 d . . . . .
H75 H 0.4094 0.2776 0.6500 0.072 Uiso 1 1 calc R U . . .
C76 C 0.3811(10) 0.3213(9) 0.7260(6) 0.050(3) Uani 1 1 d . . . . .
H76 H 0.4456 0.3183 0.7369 0.060 Uiso 1 1 calc R U . . .
C77 C 0.3067(9) 0.3507(8) 0.7622(6) 0.041(3) Uani 1 1 d . . . . .
H77 H 0.3209 0.3671 0.7979 0.049 Uiso 1 1 calc R U . . .
C78 C 0.1036(8) 0.3372(7) 0.8529(5) 0.033(2) Uani 1 1 d . . . . .
C79 C 0.1075(8) 0.1927(7) 0.9472(5) 0.036(3) Uani 1 1 d . . . . .
C80 C 0.1694(10) 0.1302(9) 0.9830(7) 0.063(4) Uani 1 1 d . . . . .
H80 H 0.2370 0.1361 0.9695 0.075 Uiso 1 1 calc R U . . .
C81 C 0.1342(12) 0.0589(11) 1.0386(9) 0.091(6) Uani 1 1 d . . . . .
H81 H 0.1775 0.0162 1.0619 0.109 Uiso 1 1 calc R U . . .
C82 C 0.0353(13) 0.0503(11) 1.0600(8) 0.095(7) Uani 1 1 d . . . . .
H82 H 0.0115 0.0035 1.0990 0.114 Uiso 1 1 calc R U . . .
C83 C -0.0277(11) 0.1110(11) 1.0236(8) 0.078(5) Uani 1 1 d . . . . .
H83 H -0.0953 0.1037 1.0366 0.094 Uiso 1 1 calc R U . . .
C84 C 0.0074(9) 0.1833(9) 0.9674(7) 0.059(4) Uani 1 1 d . . . . .
H84 H -0.0361 0.2254 0.9434 0.071 Uiso 1 1 calc R U . . .
C85 C -0.0723(8) 0.5023(7) 0.8082(6) 0.035(3) Uani 1 1 d . . . . .
C86 C -0.1442(9) 0.4979(8) 0.8599(7) 0.048(3) Uani 1 1 d . . . . .
H86 H -0.1380 0.4600 0.9039 0.057 Uiso 1 1 calc R U . . .
C87 C -0.2259(10) 0.5514(9) 0.8446(7) 0.056(4) Uani 1 1 d . . . . .
H87 H -0.2758 0.5496 0.8786 0.067 Uiso 1 1 calc R U . . .
C88 C -0.2336(10) 0.6066(9) 0.7803(7) 0.056(4) Uani 1 1 d . . . . .
H88 H -0.2889 0.6423 0.7705 0.068 Uiso 1 1 calc R U . . .
C89 C -0.1603(9) 0.6105(8) 0.7289(6) 0.043(3) Uani 1 1 d . . . . .
H89 H -0.1676 0.6488 0.6852 0.051 Uiso 1 1 calc R U . . .
C90 C -0.0758(8) 0.5588(7) 0.7411(6) 0.034(3) Uani 1 1 d . . . . .
C91 C 0.9877(14) 0.7606(15) 0.8168(11) 0.250(8) Uani 1 1 d D . . . .
H91A H 1.0498 0.7936 0.8065 0.300 Uiso 1 1 calc R U . . .
H91B H 0.9882 0.7254 0.7879 0.300 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4101(3) 1.1186(2) 0.59659(16) 0.0547(9) Uani 1 1 d . . . . .
Cl2 Cl 0.4209(2) 0.1927(2) 0.90082(14) 0.0407(7) Uani 1 1 d . . . . .
Cl3 Cl -0.0529(2) 0.4356(2) 0.65391(15) 0.0421(7) Uani 1 1 d . . . . .
Cl4 Cl 0.8887(10) 0.8365(8) 0.8017(6) 0.260(2) Uani 1 1 d D . . . .
Cl5 Cl 0.9737(9) 0.6880(8) 0.9030(7) 0.271(3) Uani 1 1 d D . . . .
N1 N 0.3897(7) 0.8804(6) 0.5894(5) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.2494(7) 0.9388(6) 0.5929(5) 0.037(2) Uani 1 1 d . . . . .
N3 N 0.2465(7) 0.9003(7) 0.5447(5) 0.043(2) Uani 1 1 d . . . . .
N4 N 0.3716(7) 0.8185(7) 0.5047(5) 0.046(3) Uani 1 1 d . . . . .
H4 H 0.4317 0.8016 0.5090 0.055 Uiso 1 1 calc R U . . .
N5 N 0.5207(7) 0.4344(5) 0.8297(4) 0.032(2) Uani 1 1 d . . . . .
N6 N 0.5597(7) 0.4830(6) 0.7645(4) 0.036(2) Uani 1 1 d . . . . .
N7 N 0.6438(6) 0.3579(5) 0.8108(4) 0.029(2) Uani 1 1 d . . . . .
N8 N 0.6922(8) 0.4518(6) 0.6953(4) 0.042(2) Uani 1 1 d . . . . .
H8 H 0.7475 0.4244 0.6956 0.051 Uiso 1 1 calc R U . . .
N9 N 0.1347(6) 0.3839(6) 0.7847(4) 0.031(2) Uani 1 1 d . . . . .
N10 N 0.0106(6) 0.4467(6) 0.8163(4) 0.029(2) Uani 1 1 d . . . . .
N11 N 0.0266(7) 0.3745(6) 0.8735(5) 0.038(2) Uani 1 1 d . . . . .
N12 N 0.1484(7) 0.2610(6) 0.8887(5) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.2082 0.2539 0.8740 0.050 Uiso 1 1 calc R U . . .
Rh1 Rh 0.34318(7) 0.98859(6) 0.68794(5) 0.0368(3) Uani 1 1 d . . . . .
Rh2 Rh 0.50640(6) 0.27916(5) 0.95070(4) 0.0272(2) Uani 1 1 d . . . . .
Rh3 Rh 0.04036(6) 0.54799(6) 0.67449(4) 0.0303(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.43(2) . ?
C1 C5 1.43(2) . ?
C1 C6 1.51(2) . ?
C1 Rh1 2.241(12) . ?
C2 C3 1.424(18) . ?
C2 C7 1.476(19) . ?
C2 Rh1 2.265(12) . ?
C3 C4 1.426(19) . ?
C3 C8 1.488(19) . ?
C3 Rh1 2.264(11) . ?
C4 C5 1.42(2) . ?
C4 C9 1.51(2) . ?
C4 Rh1 2.199(12) . ?
C5 C10 1.46(2) . ?
C5 Rh1 2.165(13) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N2 1.326(13) . ?
C11 N1 1.372(14) . ?
C11 Rh1 1.995(10) . ?
C12 C17 1.373(17) . ?
C12 C13 1.377(17) . ?
C12 N1 1.431(14) . ?
C13 C14 1.389(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.37(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.35(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.36(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N3 1.308(14) . ?
C18 N4 1.353(14) . ?
C18 N1 1.388(13) . ?
C19 C24 1.329(18) . ?
C19 C20 1.359(17) . ?
C19 N4 1.395(14) . ?
C20 C21 1.373(18) . ?
C20 H20 0.9300 . ?
C21 C22 1.34(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.33(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.41(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.364(17) . ?
C25 C30 1.392(17) . ?
C25 N2 1.405(15) . ?
C26 C27 1.38(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.38(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.38(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(18) . ?
C29 H29 0.9300 . ?
C30 Rh1 2.051(12) . ?
C31 C35 1.424(17) . ?
C31 C32 1.432(17) . ?
C31 C36 1.508(17) . ?
C31 Rh2 2.127(11) . ?
C32 C33 1.387(17) . ?
C32 C37 1.485(17) . ?
C32 Rh2 2.253(11) . ?
C33 C34 1.454(17) . ?
C33 C38 1.504(17) . ?
C33 Rh2 2.267(11) . ?
C34 C35 1.417(17) . ?
C34 C39 1.508(17) . ?
C34 Rh2 2.224(11) . ?
C35 C40 1.511(18) . ?
C35 Rh2 2.214(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 N5 1.333(13) . ?
C41 N7 1.371(14) . ?
C41 Rh2 2.022(11) . ?
C42 C47 1.394(15) . ?
C42 C43 1.397(15) . ?
C42 N5 1.398(14) . ?
C43 C44 1.384(16) . ?
C43 Rh2 2.045(10) . ?
C44 C45 1.396(17) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(19) . ?
C45 H45 0.9300 . ?
C46 C47 1.358(18) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 N6 1.297(14) . ?
C48 N8 1.347(14) . ?
C48 N7 1.409(13) . ?
C49 C54 1.373(17) . ?
C49 C50 1.384(17) . ?
C49 N8 1.416(14) . ?
C50 C51 1.367(18) . ?
C50 H50 0.9300 . ?
C51 C52 1.35(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.37(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.388(18) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C60 1.371(14) . ?
C55 C56 1.377(15) . ?
C55 N7 1.429(13) . ?
C56 C57 1.383(17) . ?
C56 H56 0.9300 . ?
C57 C58 1.373(18) . ?
C57 H57 0.9300 . ?
C58 C59 1.370(18) . ?
C58 H58 0.9300 . ?
C59 C60 1.370(16) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.378(18) . ?
C61 C65 1.443(19) . ?
C61 C67 1.493(18) . ?
C61 Rh3 2.245(12) . ?
C62 C63 1.442(19) . ?
C62 C68 1.51(2) . ?
C62 Rh3 2.269(12) . ?
C63 C64 1.384(19) . ?
C63 C69 1.501(18) . ?
C63 Rh3 2.243(11) . ?
C64 C65 1.446(18) . ?
C64 C70 1.49(2) . ?
C64 Rh3 2.224(12) . ?
C65 C66 1.498(19) . ?
C65 Rh3 2.141(12) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 N10 1.328(13) . ?
C71 N9 1.370(13) . ?
C71 Rh3 2.013(10) . ?
C72 C77 1.372(15) . ?
C72 C73 1.378(15) . ?
C72 N9 1.435(13) . ?
C73 C74 1.369(18) . ?
C73 H73 0.9300 . ?
C74 C75 1.390(19) . ?
C74 H74 0.9300 . ?
C75 C76 1.347(19) . ?
C75 H75 0.9300 . ?
C76 C77 1.380(16) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 N11 1.304(14) . ?
C78 N12 1.354(14) . ?
C78 N9 1.399(13) . ?
C79 C80 1.358(16) . ?
C79 C84 1.380(16) . ?
C79 N12 1.401(14) . ?
C80 C81 1.367(19) . ?
C80 H80 0.9300 . ?
C81 C82 1.37(2) . ?
C81 H81 0.9300 . ?
C82 C83 1.36(2) . ?
C82 H82 0.9300 . ?
C83 C84 1.382(18) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C86 1.376(16) . ?
C85 C90 1.400(15) . ?
C85 N10 1.405(13) . ?
C86 C87 1.381(17) . ?
C86 H86 0.9300 . ?
C87 C88 1.355(19) . ?
C87 H87 0.9300 . ?
C88 C89 1.385(18) . ?
C88 H88 0.9300 . ?
C89 C90 1.392(15) . ?
C89 H89 0.9300 . ?
C90 Rh3 2.054(11) . ?
C91 Cl4 1.766(18) . ?
C91 Cl5 1.783(17) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
Cl1 Rh1 2.396(3) . ?
Cl2 Rh2 2.407(3) . ?
Cl3 Rh3 2.412(3) . ?
N2 N3 1.378(12) . ?
N4 H4 0.8600 . ?
N5 N6 1.381(12) . ?
N8 H8 0.8600 . ?
N10 N11 1.381(12) . ?
N12 H12 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 106.5(13) . . ?
C2 C1 C6 125.2(14) . . ?
C5 C1 C6 127.8(16) . . ?
C2 C1 Rh1 72.5(7) . . ?
C5 C1 Rh1 68.2(7) . . ?
C6 C1 Rh1 130.3(10) . . ?
C3 C2 C1 109.8(12) . . ?
C3 C2 C7 124.1(15) . . ?
C1 C2 C7 126.1(14) . . ?
C3 C2 Rh1 71.6(7) . . ?
C1 C2 Rh1 70.6(7) . . ?
C7 C2 Rh1 126.3(10) . . ?
C2 C3 C4 106.6(12) . . ?
C2 C3 C8 125.2(14) . . ?
C4 C3 C8 127.8(14) . . ?
C2 C3 Rh1 71.7(7) . . ?
C4 C3 Rh1 68.9(7) . . ?
C8 C3 Rh1 129.3(9) . . ?
C5 C4 C3 108.8(12) . . ?
C5 C4 C9 124.9(16) . . ?
C3 C4 C9 126.1(16) . . ?
C5 C4 Rh1 69.7(7) . . ?
C3 C4 Rh1 73.8(7) . . ?
C9 C4 Rh1 125.9(9) . . ?
C4 C5 C1 108.3(13) . . ?
C4 C5 C10 125.3(17) . . ?
C1 C5 C10 126.0(18) . . ?
C4 C5 Rh1 72.3(8) . . ?
C1 C5 Rh1 73.9(8) . . ?
C10 C5 Rh1 125.2(11) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 N1 102.9(9) . . ?
N2 C11 Rh1 117.2(8) . . ?
N1 C11 Rh1 139.9(8) . . ?
C17 C12 C13 120.9(12) . . ?
C17 C12 N1 120.2(12) . . ?
C13 C12 N1 118.8(11) . . ?
C12 C13 C14 118.4(14) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C15 C14 C13 120.1(16) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.1(15) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.3(16) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 119.1(15) . . ?
C16 C17 H17 120.5 . . ?
C12 C17 H17 120.5 . . ?
N3 C18 N4 127.5(10) . . ?
N3 C18 N1 111.6(10) . . ?
N4 C18 N1 120.9(10) . . ?
C24 C19 C20 117.2(12) . . ?
C24 C19 N4 124.6(12) . . ?
C20 C19 N4 118.1(11) . . ?
C19 C20 C21 122.7(13) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C22 C21 C20 119.9(14) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 118.3(14) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 121.8(16) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C23 119.9(15) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C30 125.3(12) . . ?
C26 C25 N2 123.3(11) . . ?
C30 C25 N2 111.3(10) . . ?
C25 C26 C27 117.9(14) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 H26 121.1 . . ?
C26 C27 C28 119.1(15) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C27 C28 C29 121.9(15) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 120.4(13) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 115.4(12) . . ?
C29 C30 Rh1 128.5(10) . . ?
C25 C30 Rh1 116.1(9) . . ?
C35 C31 C32 108.5(11) . . ?
C35 C31 C36 125.4(13) . . ?
C32 C31 C36 124.9(13) . . ?
C35 C31 Rh2 74.2(7) . . ?
C32 C31 Rh2 75.8(7) . . ?
C36 C31 Rh2 126.3(9) . . ?
C33 C32 C31 107.9(11) . . ?
C33 C32 C37 127.5(13) . . ?
C31 C32 C37 124.6(12) . . ?
C33 C32 Rh2 72.7(7) . . ?
C31 C32 Rh2 66.2(6) . . ?
C37 C32 Rh2 127.3(8) . . ?
C32 C33 C34 108.4(11) . . ?
C32 C33 C38 127.8(13) . . ?
C34 C33 C38 123.8(12) . . ?
C32 C33 Rh2 71.6(6) . . ?
C34 C33 Rh2 69.6(6) . . ?
C38 C33 Rh2 126.4(8) . . ?
C35 C34 C33 107.5(11) . . ?
C35 C34 C39 128.6(13) . . ?
C33 C34 C39 123.7(12) . . ?
C35 C34 Rh2 71.0(6) . . ?
C33 C34 Rh2 72.7(6) . . ?
C39 C34 Rh2 124.6(8) . . ?
C34 C35 C31 107.2(11) . . ?
C34 C35 C40 126.4(13) . . ?
C31 C35 C40 126.4(13) . . ?
C34 C35 Rh2 71.8(6) . . ?
C31 C35 Rh2 67.6(6) . . ?
C40 C35 Rh2 128.0(9) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C41 N7 104.4(9) . . ?
N5 C41 Rh2 115.5(8) . . ?
N7 C41 Rh2 139.9(8) . . ?
C47 C42 C43 124.4(11) . . ?
C47 C42 N5 123.3(11) . . ?
C43 C42 N5 112.2(9) . . ?
C44 C43 C42 115.4(10) . . ?
C44 C43 Rh2 129.0(9) . . ?
C42 C43 Rh2 115.5(8) . . ?
C43 C44 C45 121.4(13) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 120.4(12) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 120.5(12) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C42 117.9(12) . . ?
C46 C47 H47 121.1 . . ?
C42 C47 H47 121.1 . . ?
N6 C48 N8 126.6(10) . . ?
N6 C48 N7 111.4(10) . . ?
N8 C48 N7 122.0(10) . . ?
C54 C49 C50 119.8(11) . . ?
C54 C49 N8 118.2(11) . . ?
C50 C49 N8 121.9(11) . . ?
C51 C50 C49 120.0(14) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 120.5(15) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 120.2(13) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C54 120.5(15) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C49 C54 C53 118.9(14) . . ?
C49 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C60 C55 C56 121.0(10) . . ?
C60 C55 N7 119.9(10) . . ?
C56 C55 N7 119.1(9) . . ?
C55 C56 C57 119.3(11) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C58 C57 C56 119.9(12) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 119.6(12) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C60 C59 C58 121.3(12) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C55 118.9(11) . . ?
C59 C60 H60 120.6 . . ?
C55 C60 H60 120.6 . . ?
C62 C61 C65 107.6(12) . . ?
C62 C61 C67 127.4(14) . . ?
C65 C61 C67 124.8(14) . . ?
C62 C61 Rh3 73.2(7) . . ?
C65 C61 Rh3 66.9(7) . . ?
C67 C61 Rh3 129.2(9) . . ?
C61 C62 C63 108.7(12) . . ?
C61 C62 C68 127.5(15) . . ?
C63 C62 C68 123.8(14) . . ?
C61 C62 Rh3 71.3(7) . . ?
C63 C62 Rh3 70.4(7) . . ?
C68 C62 Rh3 126.1(9) . . ?
C64 C63 C62 108.8(11) . . ?
C64 C63 C69 127.9(16) . . ?
C62 C63 C69 123.2(16) . . ?
C64 C63 Rh3 71.2(7) . . ?
C62 C63 Rh3 72.4(7) . . ?
C69 C63 Rh3 125.9(9) . . ?
C63 C64 C65 107.1(12) . . ?
C63 C64 C70 128.2(15) . . ?
C65 C64 C70 124.3(15) . . ?
C63 C64 Rh3 72.7(7) . . ?
C65 C64 Rh3 67.6(6) . . ?
C70 C64 Rh3 130.2(10) . . ?
C61 C65 C64 107.5(11) . . ?
C61 C65 C66 125.3(14) . . ?
C64 C65 C66 126.1(15) . . ?
C61 C65 Rh3 74.7(7) . . ?
C64 C65 Rh3 73.8(7) . . ?
C66 C65 Rh3 126.9(10) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C68 H68A 109.5 . . ?
C62 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C62 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C63 C69 H69A 109.5 . . ?
C63 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C63 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C64 C70 H70A 109.5 . . ?
C64 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C64 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N10 C71 N9 103.1(8) . . ?
N10 C71 Rh3 116.6(7) . . ?
N9 C71 Rh3 139.8(8) . . ?
C77 C72 C73 121.1(11) . . ?
C77 C72 N9 119.4(9) . . ?
C73 C72 N9 119.4(10) . . ?
C74 C73 C72 118.3(12) . . ?
C74 C73 H73 120.9 . . ?
C72 C73 H73 120.9 . . ?
C73 C74 C75 120.5(12) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C76 C75 C74 120.7(12) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C75 C76 C77 119.4(13) . . ?
C75 C76 H76 120.3 . . ?
C77 C76 H76 120.3 . . ?
C72 C77 C76 120.0(11) . . ?
C72 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
N11 C78 N12 127.3(10) . . ?
N11 C78 N9 111.2(10) . . ?
N12 C78 N9 121.4(10) . . ?
C80 C79 C84 119.2(11) . . ?
C80 C79 N12 117.9(11) . . ?
C84 C79 N12 122.9(10) . . ?
C79 C80 C81 121.1(13) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 H80 119.4 . . ?
C80 C81 C82 120.2(13) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C83 C82 C81 119.3(14) . . ?
C83 C82 H82 120.4 . . ?
C81 C82 H82 120.4 . . ?
C82 C83 C84 120.8(14) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C79 C84 C83 119.4(12) . . ?
C79 C84 H84 120.3 . . ?
C83 C84 H84 120.3 . . ?
C86 C85 C90 124.1(11) . . ?
C86 C85 N10 123.5(11) . . ?
C90 C85 N10 112.2(10) . . ?
C85 C86 C87 118.1(12) . . ?
C85 C86 H86 120.9 . . ?
C87 C86 H86 120.9 . . ?
C88 C87 C86 120.2(12) . . ?
C88 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C87 C88 C89 121.0(12) . . ?
C87 C88 H88 119.5 . . ?
C89 C88 H88 119.5 . . ?
C88 C89 C90 121.6(12) . . ?
C88 C89 H89 119.2 . . ?
C90 C89 H89 119.2 . . ?
C89 C90 C85 115.0(10) . . ?
C89 C90 Rh3 129.6(9) . . ?
C85 C90 Rh3 115.4(8) . . ?
Cl4 C91 Cl5 109.3(14) . . ?
Cl4 C91 H91A 109.8 . . ?
Cl5 C91 H91A 109.8 . . ?
Cl4 C91 H91B 109.8 . . ?
Cl5 C91 H91B 109.8 . . ?
H91A C91 H91B 108.3 . . ?
C11 N1 C18 107.7(9) . . ?
C11 N1 C12 126.2(9) . . ?
C18 N1 C12 125.8(10) . . ?
C11 N2 N3 115.6(9) . . ?
C11 N2 C25 117.7(9) . . ?
N3 N2 C25 126.2(9) . . ?
C18 N3 N2 102.2(9) . . ?
C18 N4 C19 128.3(10) . . ?
C18 N4 H4 115.8 . . ?
C19 N4 H4 115.8 . . ?
C41 N5 N6 114.0(9) . . ?
C41 N5 C42 118.3(9) . . ?
N6 N5 C42 126.5(9) . . ?
C48 N6 N5 103.6(8) . . ?
C41 N7 C48 106.6(9) . . ?
C41 N7 C55 126.7(8) . . ?
C48 N7 C55 126.0(9) . . ?
C48 N8 C49 121.5(10) . . ?
C48 N8 H8 119.2 . . ?
C49 N8 H8 119.2 . . ?
C71 N9 C78 107.7(9) . . ?
C71 N9 C72 127.0(9) . . ?
C78 N9 C72 124.9(9) . . ?
C71 N10 N11 115.3(8) . . ?
C71 N10 C85 117.8(9) . . ?
N11 N10 C85 126.0(9) . . ?
C78 N11 N10 102.7(9) . . ?
C78 N12 C79 126.8(10) . . ?
C78 N12 H12 116.6 . . ?
C79 N12 H12 116.6 . . ?
C11 Rh1 C30 77.5(5) . . ?
C11 Rh1 C5 120.2(5) . . ?
C30 Rh1 C5 98.1(6) . . ?
C11 Rh1 C4 100.2(5) . . ?
C30 Rh1 C4 127.9(6) . . ?
C5 Rh1 C4 38.0(6) . . ?
C11 Rh1 C1 158.1(5) . . ?
C30 Rh1 C1 101.5(5) . . ?
C5 Rh1 C1 37.9(5) . . ?
C4 Rh1 C1 62.8(5) . . ?
C11 Rh1 C3 113.4(5) . . ?
C30 Rh1 C3 160.9(5) . . ?
C5 Rh1 C3 63.0(5) . . ?
C4 Rh1 C3 37.2(5) . . ?
C1 Rh1 C3 62.3(5) . . ?
C11 Rh1 C2 148.6(5) . . ?
C30 Rh1 C2 133.8(5) . . ?
C5 Rh1 C2 62.2(5) . . ?
C4 Rh1 C2 61.6(5) . . ?
C1 Rh1 C2 36.9(5) . . ?
C3 Rh1 C2 36.6(5) . . ?
C11 Rh1 Cl1 87.7(3) . . ?
C30 Rh1 Cl1 87.0(4) . . ?
C5 Rh1 Cl1 152.1(4) . . ?
C4 Rh1 Cl1 145.0(5) . . ?
C1 Rh1 Cl1 114.2(4) . . ?
C3 Rh1 Cl1 108.5(4) . . ?
C2 Rh1 Cl1 94.6(4) . . ?
C41 Rh2 C43 78.0(4) . . ?
C41 Rh2 C31 107.1(4) . . ?
C43 Rh2 C31 107.1(4) . . ?
C41 Rh2 C35 141.9(5) . . ?
C43 Rh2 C35 96.1(4) . . ?
C31 Rh2 C35 38.2(5) . . ?
C41 Rh2 C34 161.8(4) . . ?
C43 Rh2 C34 119.0(5) . . ?
C31 Rh2 C34 63.3(4) . . ?
C35 Rh2 C34 37.2(4) . . ?
C41 Rh2 C32 100.7(4) . . ?
C43 Rh2 C32 143.8(4) . . ?
C31 Rh2 C32 38.0(5) . . ?
C35 Rh2 C32 62.5(4) . . ?
C34 Rh2 C32 61.9(4) . . ?
C41 Rh2 C33 124.6(4) . . ?
C43 Rh2 C33 156.4(4) . . ?
C31 Rh2 C33 62.4(4) . . ?
C35 Rh2 C33 62.2(4) . . ?
C34 Rh2 C33 37.8(4) . . ?
C32 Rh2 C33 35.7(4) . . ?
C41 Rh2 Cl2 90.7(3) . . ?
C43 Rh2 Cl2 88.1(3) . . ?
C31 Rh2 Cl2 158.4(3) . . ?
C35 Rh2 Cl2 126.9(4) . . ?
C34 Rh2 Cl2 96.1(3) . . ?
C32 Rh2 Cl2 128.0(3) . . ?
C33 Rh2 Cl2 97.6(3) . . ?
C71 Rh3 C90 77.9(4) . . ?
C71 Rh3 C65 110.2(4) . . ?
C90 Rh3 C65 106.6(5) . . ?
C71 Rh3 C64 146.4(5) . . ?
C90 Rh3 C64 97.5(5) . . ?
C65 Rh3 C64 38.6(5) . . ?
C71 Rh3 C63 160.2(5) . . ?
C90 Rh3 C63 121.4(5) . . ?
C65 Rh3 C63 62.5(5) . . ?
C64 Rh3 C63 36.1(5) . . ?
C71 Rh3 C61 101.0(4) . . ?
C90 Rh3 C61 142.9(5) . . ?
C65 Rh3 C61 38.3(5) . . ?
C64 Rh3 C61 62.8(5) . . ?
C63 Rh3 C61 61.4(5) . . ?
C71 Rh3 C62 123.0(5) . . ?
C90 Rh3 C62 158.0(5) . . ?
C65 Rh3 C62 62.1(5) . . ?
C64 Rh3 C62 61.5(5) . . ?
C63 Rh3 C62 37.3(5) . . ?
C61 Rh3 C62 35.5(5) . . ?
C71 Rh3 Cl3 88.9(3) . . ?
C90 Rh3 Cl3 89.0(3) . . ?
C65 Rh3 Cl3 157.3(4) . . ?
C64 Rh3 Cl3 124.5(4) . . ?
C63 Rh3 Cl3 95.3(3) . . ?
C61 Rh3 Cl3 128.0(4) . . ?
C62 Rh3 Cl3 97.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -1.2(14) . . . . ?
C6 C1 C2 C3 171.4(12) . . . . ?
Rh1 C1 C2 C3 -61.2(9) . . . . ?
C5 C1 C2 C7 -178.6(13) . . . . ?
C6 C1 C2 C7 -6(2) . . . . ?
Rh1 C1 C2 C7 121.4(14) . . . . ?
C5 C1 C2 Rh1 60.0(8) . . . . ?
C6 C1 C2 Rh1 -127.5(13) . . . . ?
C1 C2 C3 C4 0.2(14) . . . . ?
C7 C2 C3 C4 177.7(12) . . . . ?
Rh1 C2 C3 C4 -60.4(8) . . . . ?
C1 C2 C3 C8 -173.7(12) . . . . ?
C7 C2 C3 C8 4(2) . . . . ?
Rh1 C2 C3 C8 125.7(13) . . . . ?
C1 C2 C3 Rh1 60.6(9) . . . . ?
C7 C2 C3 Rh1 -121.9(13) . . . . ?
C2 C3 C4 C5 0.9(14) . . . . ?
C8 C3 C4 C5 174.6(12) . . . . ?
Rh1 C3 C4 C5 -61.3(9) . . . . ?
C2 C3 C4 C9 -174.8(12) . . . . ?
C8 C3 C4 C9 -1(2) . . . . ?
Rh1 C3 C4 C9 123.0(14) . . . . ?
C2 C3 C4 Rh1 62.3(8) . . . . ?
C8 C3 C4 Rh1 -124.1(13) . . . . ?
C3 C4 C5 C1 -1.7(14) . . . . ?
C9 C4 C5 C1 174.1(12) . . . . ?
Rh1 C4 C5 C1 -65.6(9) . . . . ?
C3 C4 C5 C10 -175.0(13) . . . . ?
C9 C4 C5 C10 1(2) . . . . ?
Rh1 C4 C5 C10 121.0(15) . . . . ?
C3 C4 C5 Rh1 64.0(9) . . . . ?
C9 C4 C5 Rh1 -120.3(13) . . . . ?
C2 C1 C5 C4 1.7(14) . . . . ?
C6 C1 C5 C4 -170.5(13) . . . . ?
Rh1 C1 C5 C4 64.6(9) . . . . ?
C2 C1 C5 C10 175.0(14) . . . . ?
C6 C1 C5 C10 3(2) . . . . ?
Rh1 C1 C5 C10 -122.1(15) . . . . ?
C2 C1 C5 Rh1 -62.8(9) . . . . ?
C6 C1 C5 Rh1 124.9(14) . . . . ?
C17 C12 C13 C14 -1(2) . . . . ?
N1 C12 C13 C14 -178.5(12) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C15 C16 C17 C12 -1(3) . . . . ?
C13 C12 C17 C16 2(2) . . . . ?
N1 C12 C17 C16 179.0(14) . . . . ?
C24 C19 C20 C21 3(2) . . . . ?
N4 C19 C20 C21 -178.9(14) . . . . ?
C19 C20 C21 C22 -1(3) . . . . ?
C20 C21 C22 C23 1(3) . . . . ?
C21 C22 C23 C24 -2(4) . . . . ?
C20 C19 C24 C23 -4(3) . . . . ?
N4 C19 C24 C23 177.6(18) . . . . ?
C22 C23 C24 C19 4(4) . . . . ?
C30 C25 C26 C27 2(3) . . . . ?
N2 C25 C26 C27 -177.0(16) . . . . ?
C25 C26 C27 C28 -2(3) . . . . ?
C26 C27 C28 C29 1(4) . . . . ?
C27 C28 C29 C30 0(3) . . . . ?
C28 C29 C30 C25 -1(2) . . . . ?
C28 C29 C30 Rh1 176.9(15) . . . . ?
C26 C25 C30 C29 0(2) . . . . ?
N2 C25 C30 C29 178.4(12) . . . . ?
C26 C25 C30 Rh1 -178.2(12) . . . . ?
N2 C25 C30 Rh1 0.5(15) . . . . ?
C35 C31 C32 C33 6.5(12) . . . . ?
C36 C31 C32 C33 174.4(11) . . . . ?
Rh2 C31 C32 C33 -61.0(8) . . . . ?
C35 C31 C32 C37 -172.4(11) . . . . ?
C36 C31 C32 C37 -4.5(18) . . . . ?
Rh2 C31 C32 C37 120.1(11) . . . . ?
C35 C31 C32 Rh2 67.6(8) . . . . ?
C36 C31 C32 Rh2 -124.6(12) . . . . ?
C31 C32 C33 C34 -3.1(12) . . . . ?
C37 C32 C33 C34 175.8(11) . . . . ?
Rh2 C32 C33 C34 -60.1(7) . . . . ?
C31 C32 C33 C38 179.2(11) . . . . ?
C37 C32 C33 C38 -2(2) . . . . ?
Rh2 C32 C33 C38 122.3(12) . . . . ?
C31 C32 C33 Rh2 57.0(7) . . . . ?
C37 C32 C33 Rh2 -124.1(12) . . . . ?
C32 C33 C34 C35 -1.4(12) . . . . ?
C38 C33 C34 C35 176.3(11) . . . . ?
Rh2 C33 C34 C35 -62.8(7) . . . . ?
C32 C33 C34 C39 -178.1(10) . . . . ?
C38 C33 C34 C39 -0.4(17) . . . . ?
Rh2 C33 C34 C39 120.5(11) . . . . ?
C32 C33 C34 Rh2 61.4(8) . . . . ?
C38 C33 C34 Rh2 -120.8(11) . . . . ?
C33 C34 C35 C31 5.4(12) . . . . ?
C39 C34 C35 C31 -178.1(11) . . . . ?
Rh2 C34 C35 C31 -58.6(8) . . . . ?
C33 C34 C35 C40 -171.8(11) . . . . ?
C39 C34 C35 C40 4.7(19) . . . . ?
Rh2 C34 C35 C40 124.2(12) . . . . ?
C33 C34 C35 Rh2 64.0(7) . . . . ?
C39 C34 C35 Rh2 -119.5(12) . . . . ?
C32 C31 C35 C34 -7.4(12) . . . . ?
C36 C31 C35 C34 -175.1(11) . . . . ?
Rh2 C31 C35 C34 61.2(8) . . . . ?
C32 C31 C35 C40 169.8(11) . . . . ?
C36 C31 C35 C40 2.1(19) . . . . ?
Rh2 C31 C35 C40 -121.5(12) . . . . ?
C32 C31 C35 Rh2 -68.6(8) . . . . ?
C36 C31 C35 Rh2 123.6(12) . . . . ?
C47 C42 C43 C44 3.4(16) . . . . ?
N5 C42 C43 C44 -171.7(9) . . . . ?
C47 C42 C43 Rh2 -179.7(9) . . . . ?
N5 C42 C43 Rh2 5.2(11) . . . . ?
C42 C43 C44 C45 -2.5(17) . . . . ?
Rh2 C43 C44 C45 -178.9(9) . . . . ?
C43 C44 C45 C46 0.9(19) . . . . ?
C44 C45 C46 C47 0.1(19) . . . . ?
C45 C46 C47 C42 0.6(18) . . . . ?
C43 C42 C47 C46 -2.4(17) . . . . ?
N5 C42 C47 C46 172.1(10) . . . . ?
C54 C49 C50 C51 -1(2) . . . . ?
N8 C49 C50 C51 -179.3(13) . . . . ?
C49 C50 C51 C52 0(2) . . . . ?
C50 C51 C52 C53 1(3) . . . . ?
C51 C52 C53 C54 0(3) . . . . ?
C50 C49 C54 C53 2(2) . . . . ?
N8 C49 C54 C53 -179.8(13) . . . . ?
C52 C53 C54 C49 -1(3) . . . . ?
C60 C55 C56 C57 1.4(16) . . . . ?
N7 C55 C56 C57 -176.7(10) . . . . ?
C55 C56 C57 C58 -1.0(18) . . . . ?
C56 C57 C58 C59 0(2) . . . . ?
C57 C58 C59 C60 1(2) . . . . ?
C58 C59 C60 C55 -1(2) . . . . ?
C56 C55 C60 C59 -0.6(17) . . . . ?
N7 C55 C60 C59 177.5(10) . . . . ?
C65 C61 C62 C63 2.4(13) . . . . ?
C67 C61 C62 C63 -172.4(12) . . . . ?
Rh3 C61 C62 C63 60.7(8) . . . . ?
C65 C61 C62 C68 -179.9(12) . . . . ?
C67 C61 C62 C68 5(2) . . . . ?
Rh3 C61 C62 C68 -121.6(13) . . . . ?
C65 C61 C62 Rh3 -58.3(8) . . . . ?
C67 C61 C62 Rh3 126.9(13) . . . . ?
C61 C62 C63 C64 1.0(14) . . . . ?
C68 C62 C63 C64 -176.8(12) . . . . ?
Rh3 C62 C63 C64 62.3(9) . . . . ?
C61 C62 C63 C69 176.9(12) . . . . ?
C68 C62 C63 C69 -1.0(19) . . . . ?
Rh3 C62 C63 C69 -121.9(12) . . . . ?
C61 C62 C63 Rh3 -61.3(8) . . . . ?
C68 C62 C63 Rh3 120.9(12) . . . . ?
C62 C63 C64 C65 -3.9(14) . . . . ?
C69 C63 C64 C65 -179.5(13) . . . . ?
Rh3 C63 C64 C65 59.1(8) . . . . ?
C62 C63 C64 C70 169.0(13) . . . . ?
C69 C63 C64 C70 -7(2) . . . . ?
Rh3 C63 C64 C70 -128.0(15) . . . . ?
C62 C63 C64 Rh3 -63.0(8) . . . . ?
C69 C63 C64 Rh3 121.4(14) . . . . ?
C62 C61 C65 C64 -4.8(13) . . . . ?
C67 C61 C65 C64 170.2(12) . . . . ?
Rh3 C61 C65 C64 -67.1(8) . . . . ?
C62 C61 C65 C66 -173.0(12) . . . . ?
C67 C61 C65 C66 2(2) . . . . ?
Rh3 C61 C65 C66 124.7(13) . . . . ?
C62 C61 C65 Rh3 62.3(8) . . . . ?
C67 C61 C65 Rh3 -122.8(12) . . . . ?
C63 C64 C65 C61 5.3(13) . . . . ?
C70 C64 C65 C61 -168.0(13) . . . . ?
Rh3 C64 C65 C61 67.7(8) . . . . ?
C63 C64 C65 C66 173.5(13) . . . . ?
C70 C64 C65 C66 0(2) . . . . ?
Rh3 C64 C65 C66 -124.2(14) . . . . ?
C63 C64 C65 Rh3 -62.4(9) . . . . ?
C70 C64 C65 Rh3 124.3(13) . . . . ?
C77 C72 C73 C74 -1.5(17) . . . . ?
N9 C72 C73 C74 -178.0(11) . . . . ?
C72 C73 C74 C75 0.4(19) . . . . ?
C73 C74 C75 C76 1(2) . . . . ?
C74 C75 C76 C77 -1(2) . . . . ?
C73 C72 C77 C76 1.6(17) . . . . ?
N9 C72 C77 C76 178.1(10) . . . . ?
C75 C76 C77 C72 -0.6(19) . . . . ?
C84 C79 C80 C81 0(2) . . . . ?
N12 C79 C80 C81 -176.5(15) . . . . ?
C79 C80 C81 C82 -1(3) . . . . ?
C80 C81 C82 C83 3(3) . . . . ?
C81 C82 C83 C84 -3(3) . . . . ?
C80 C79 C84 C83 0(2) . . . . ?
N12 C79 C84 C83 176.2(14) . . . . ?
C82 C83 C84 C79 2(3) . . . . ?
C90 C85 C86 C87 1.0(18) . . . . ?
N10 C85 C86 C87 -175.2(11) . . . . ?
C85 C86 C87 C88 0(2) . . . . ?
C86 C87 C88 C89 0(2) . . . . ?
C87 C88 C89 C90 0(2) . . . . ?
C88 C89 C90 C85 1.0(17) . . . . ?
C88 C89 C90 Rh3 177.3(10) . . . . ?
C86 C85 C90 C89 -1.4(16) . . . . ?
N10 C85 C90 C89 175.2(9) . . . . ?
C86 C85 C90 Rh3 -178.3(9) . . . . ?
N10 C85 C90 Rh3 -1.7(12) . . . . ?
N2 C11 N1 C18 1.2(12) . . . . ?
Rh1 C11 N1 C18 -177.1(10) . . . . ?
N2 C11 N1 C12 175.3(10) . . . . ?
Rh1 C11 N1 C12 -3(2) . . . . ?
N3 C18 N1 C11 -1.0(14) . . . . ?
N4 C18 N1 C11 179.2(11) . . . . ?
N3 C18 N1 C12 -175.1(11) . . . . ?
N4 C18 N1 C12 5.1(18) . . . . ?
C17 C12 N1 C11 118.4(14) . . . . ?
C13 C12 N1 C11 -64.5(16) . . . . ?
C17 C12 N1 C18 -68.6(17) . . . . ?
C13 C12 N1 C18 108.5(14) . . . . ?
N1 C11 N2 N3 -1.1(13) . . . . ?
Rh1 C11 N2 N3 177.7(8) . . . . ?
N1 C11 N2 C25 -173.4(10) . . . . ?
Rh1 C11 N2 C25 5.3(14) . . . . ?
C26 C25 N2 C11 175.0(13) . . . . ?
C30 C25 N2 C11 -3.7(16) . . . . ?
C26 C25 N2 N3 4(2) . . . . ?
C30 C25 N2 N3 -175.1(11) . . . . ?
N4 C18 N3 N2 -179.9(12) . . . . ?
N1 C18 N3 N2 0.3(13) . . . . ?
C11 N2 N3 C18 0.5(13) . . . . ?
C25 N2 N3 C18 172.1(11) . . . . ?
N3 C18 N4 C19 -2(2) . . . . ?
N1 C18 N4 C19 177.5(11) . . . . ?
C24 C19 N4 C18 4(2) . . . . ?
C20 C19 N4 C18 -174.7(13) . . . . ?
N7 C41 N5 N6 1.1(11) . . . . ?
Rh2 C41 N5 N6 -174.4(6) . . . . ?
N7 C41 N5 C42 169.2(8) . . . . ?
Rh2 C41 N5 C42 -6.3(12) . . . . ?
C47 C42 N5 C41 -174.5(10) . . . . ?
C43 C42 N5 C41 0.7(13) . . . . ?
C47 C42 N5 N6 -8.1(16) . . . . ?
C43 C42 N5 N6 167.1(9) . . . . ?
N8 C48 N6 N5 175.8(10) . . . . ?
N7 C48 N6 N5 -1.0(11) . . . . ?
C41 N5 N6 C48 -0.1(12) . . . . ?
C42 N5 N6 C48 -167.0(10) . . . . ?
N5 C41 N7 C48 -1.6(10) . . . . ?
Rh2 C41 N7 C48 172.0(9) . . . . ?
N5 C41 N7 C55 -172.7(9) . . . . ?
Rh2 C41 N7 C55 0.9(17) . . . . ?
N6 C48 N7 C41 1.7(12) . . . . ?
N8 C48 N7 C41 -175.3(10) . . . . ?
N6 C48 N7 C55 172.9(9) . . . . ?
N8 C48 N7 C55 -4.1(16) . . . . ?
C60 C55 N7 C41 52.6(14) . . . . ?
C56 C55 N7 C41 -129.3(11) . . . . ?
C60 C55 N7 C48 -116.9(12) . . . . ?
C56 C55 N7 C48 61.3(13) . . . . ?
N6 C48 N8 C49 -15.4(18) . . . . ?
N7 C48 N8 C49 161.1(10) . . . . ?
C54 C49 N8 C48 140.0(12) . . . . ?
C50 C49 N8 C48 -41.7(17) . . . . ?
N10 C71 N9 C78 1.3(11) . . . . ?
Rh3 C71 N9 C78 -169.8(9) . . . . ?
N10 C71 N9 C72 174.9(9) . . . . ?
Rh3 C71 N9 C72 3.8(18) . . . . ?
N11 C78 N9 C71 -0.6(12) . . . . ?
N12 C78 N9 C71 176.6(10) . . . . ?
N11 C78 N9 C72 -174.4(9) . . . . ?
N12 C78 N9 C72 2.8(16) . . . . ?
C77 C72 N9 C71 123.5(11) . . . . ?
C73 C72 N9 C71 -59.9(15) . . . . ?
C77 C72 N9 C78 -63.9(14) . . . . ?
C73 C72 N9 C78 112.7(12) . . . . ?
N9 C71 N10 N11 -1.7(11) . . . . ?
Rh3 C71 N10 N11 171.9(7) . . . . ?
N9 C71 N10 C85 -171.7(8) . . . . ?
Rh3 C71 N10 C85 1.9(12) . . . . ?
C86 C85 N10 C71 176.5(11) . . . . ?
C90 C85 N10 C71 -0.1(13) . . . . ?
C86 C85 N10 N11 7.7(17) . . . . ?
C90 C85 N10 N11 -168.9(9) . . . . ?
N12 C78 N11 N10 -177.4(11) . . . . ?
N9 C78 N11 N10 -0.4(11) . . . . ?
C71 N10 N11 C78 1.4(12) . . . . ?
C85 N10 N11 C78 170.4(10) . . . . ?
N11 C78 N12 C79 20.1(19) . . . . ?
N9 C78 N12 C79 -156.6(11) . . . . ?
C80 C79 N12 C78 -167.7(12) . . . . ?
C84 C79 N12 C78 16(2) . . . . ?

_refine_diff_density_max         1.394
_refine_diff_density_min         -3.001
_refine_diff_density_rms         0.150

_shelxl_version_number           2013-4

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

data_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1883008'
loop_
_audit_author_name
_audit_author_address
'Onur Sahin'
;Sinop University
Turkey
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;
_vrf_PLAT602_I                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Because _refine_diff_density_max  1.770 and
_refine_diff_density_min -2.982 values are so small, the solvent
molecules could not be located from Fourier map.
;

_vrf_PLAT331_I                   
;
PROBLEM:  Small Aver Phenyl C-C Dist C19      --C24      .       1.36 Ang.   
RESPONSE: Thermal vibration differences between these atoms cause
deviations in bond distances. In order to solve this problem, the
thermal vibrations of the atoms should be limited, but this causes
the solution values (R and wR) to increase. Therefore this alert in
Level B was could not be solved.
;

_vrf_PLAT342_I                   
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............      0.024 Ang.  
RESPONSE: The crystal used for data collection was not very good in quality.
So, the goodness of the crystallographic data was not as desired.
This is the reason of high thermal vibrations of phenyl carbon atoms.
Therefore this alert in Level B was could not be solved.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 Cl Ir N4'
_chemical_formula_sum            'C30 H30 Cl Ir N4'
_chemical_formula_weight         674.23

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.700(3)
_cell_length_b                   15.904(4)
_cell_length_c                   21.409(6)
_cell_angle_alpha                69.083(12)
_cell_angle_beta                 83.451(12)
_cell_angle_gamma                88.890(13)
_cell_volume                     4328(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    296
_cell_measurement_reflns_used    9070
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      26.64

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.07
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_max          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    4.744
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5680
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   Bruker

_exptl_special_details           
;
 ?
;


_diffrn_ambient_temperature      296
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_number            94400
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.886
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             16019
_reflns_number_gt                11973
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+107.4548P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16019
_refine_ls_number_parameters     976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.1633
_refine_ls_wR_factor_gt          0.1519
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3295(14) 1.0070(11) 0.7876(7) 0.053(4) Uani 1 1 d . . . . .
C2 C 0.4295(13) 1.0114(9) 0.7649(7) 0.044(4) Uani 1 1 d . . . . .
C3 C 0.4598(11) 0.9294(11) 0.7570(7) 0.044(4) Uani 1 1 d . . . . .
C4 C 0.3720(14) 0.8739(10) 0.7757(7) 0.051(4) Uani 1 1 d . . . . .
C5 C 0.2932(15) 0.9204(12) 0.7940(7) 0.062(5) Uani 1 1 d . . . . .
C6 C 0.2739(15) 1.0733(14) 0.8114(10) 0.077(6) Uani 1 1 d . . . . .
H6A H 0.3154 1.1250 0.8032 0.116 Uiso 1 1 calc R U . . .
H6B H 0.2533 1.0461 0.8587 0.116 Uiso 1 1 calc R U . . .
H6C H 0.2173 1.0915 0.7876 0.116 Uiso 1 1 calc R U . . .
C7 C 0.4980(14) 1.0883(11) 0.7524(10) 0.069(6) Uani 1 1 d . . . . .
H7A H 0.5226 1.1124 0.7055 0.104 Uiso 1 1 calc R U . . .
H7B H 0.5519 1.0681 0.7787 0.104 Uiso 1 1 calc R U . . .
H7C H 0.4639 1.1343 0.7649 0.104 Uiso 1 1 calc R U . . .
C8 C 0.5603(14) 0.9035(14) 0.7414(10) 0.078(6) Uani 1 1 d . . . . .
H8A H 0.5956 0.9543 0.7080 0.118 Uiso 1 1 calc R U . . .
H8B H 0.5583 0.8553 0.7245 0.118 Uiso 1 1 calc R U . . .
H8C H 0.5927 0.8841 0.7815 0.118 Uiso 1 1 calc R U . . .
C9 C 0.3698(19) 0.7738(11) 0.7814(9) 0.090(8) Uani 1 1 d . . . . .
H9A H 0.3632 0.7356 0.8280 0.135 Uiso 1 1 calc R U . . .
H9B H 0.4297 0.7609 0.7589 0.135 Uiso 1 1 calc R U . . .
H9C H 0.3150 0.7632 0.7607 0.135 Uiso 1 1 calc R U . . .
C10 C 0.1920(16) 0.8824(18) 0.8232(10) 0.104(9) Uani 1 1 d . . . . .
H10A H 0.1541 0.8853 0.7874 0.155 Uiso 1 1 calc R U . . .
H10B H 0.1608 0.9168 0.8484 0.155 Uiso 1 1 calc R U . . .
H10C H 0.1962 0.8209 0.8523 0.155 Uiso 1 1 calc R U . . .
C11 C 0.3328(9) 0.9324(8) 0.6200(6) 0.030(3) Uani 1 1 d . . . . .
C12 C 0.4876(10) 0.8551(9) 0.5987(7) 0.033(3) Uani 1 1 d . . . . .
C13 C 0.5615(11) 0.9219(11) 0.5755(7) 0.048(4) Uani 1 1 d . . . . .
H13 H 0.5467 0.9823 0.5554 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6576(12) 0.8952(13) 0.5835(9) 0.063(5) Uani 1 1 d . . . . .
H14 H 0.7080 0.9384 0.5698 0.075 Uiso 1 1 calc R U . . .
C15 C 0.6794(15) 0.8061(16) 0.6112(11) 0.081(6) Uani 1 1 d . . . . .
H15 H 0.7445 0.7893 0.6150 0.097 Uiso 1 1 calc R U . . .
C16 C 0.6064(16) 0.7418(13) 0.6333(12) 0.083(7) Uani 1 1 d . . . . .
H16 H 0.6222 0.6815 0.6524 0.099 Uiso 1 1 calc R U . . .
C17 C 0.5088(13) 0.7652(11) 0.6278(9) 0.058(5) Uani 1 1 d . . . . .
H17 H 0.4589 0.7214 0.6432 0.069 Uiso 1 1 calc R U . . .
C18 C 0.3344(10) 0.8681(9) 0.5431(7) 0.035(3) Uani 1 1 d . . . . .
C19 C 0.3270(10) 0.7957(10) 0.4585(7) 0.037(3) Uani 1 1 d . . . . .
C20 C 0.3750(12) 0.7407(11) 0.4299(9) 0.055(4) Uani 1 1 d . . . . .
H20 H 0.4367 0.7206 0.4422 0.065 Uiso 1 1 calc R U . . .
C21 C 0.3368(13) 0.7134(11) 0.3837(9) 0.057(4) Uani 1 1 d . . . . .
H21 H 0.3712 0.6737 0.3669 0.068 Uiso 1 1 calc R U . . .
C22 C 0.2498(13) 0.7439(13) 0.3627(9) 0.064(5) Uani 1 1 d . . . . .
H22 H 0.2251 0.7279 0.3297 0.076 Uiso 1 1 calc R U . . .
C23 C 0.1993(16) 0.7974(18) 0.3900(13) 0.110(10) Uani 1 1 d . . . . .
H23 H 0.1373 0.8163 0.3778 0.132 Uiso 1 1 calc R U . . .
C24 C 0.2403(13) 0.8259(16) 0.4380(11) 0.083(7) Uani 1 1 d . . . . .
H24 H 0.2062 0.8657 0.4549 0.099 Uiso 1 1 calc R U . . .
C25 C 0.1789(10) 1.0005(10) 0.6064(7) 0.039(3) Uani 1 1 d . . . . .
C26 C 0.0952(11) 1.0256(13) 0.5746(8) 0.059(5) Uani 1 1 d . . . . .
H26 H 0.0817 1.0042 0.5412 0.071 Uiso 1 1 calc R U . . .
C27 C 0.0326(13) 1.0830(14) 0.5933(9) 0.070(5) Uani 1 1 d . . . . .
H27 H -0.0263 1.0986 0.5747 0.084 Uiso 1 1 calc R U . . .
C28 C 0.0587(15) 1.1172(15) 0.6405(11) 0.086(7) Uani 1 1 d . . . . .
H28 H 0.0183 1.1583 0.6521 0.103 Uiso 1 1 calc R U . . .
C29 C 0.1455(14) 1.0905(12) 0.6709(9) 0.067(5) Uani 1 1 d . . . . .
H29 H 0.1606 1.1136 0.7029 0.081 Uiso 1 1 calc R U . . .
C30 C 0.2084(9) 1.0315(9) 0.6547(6) 0.032(3) Uani 1 1 d . . . . .
C31 C 0.1491(11) 0.5870(10) 0.5759(7) 0.045(4) Uani 1 1 d . . . . .
C32 C 0.1936(10) 0.6047(11) 0.6246(7) 0.048(4) Uani 1 1 d . . . . .
C33 C 0.1378(13) 0.6656(10) 0.6468(7) 0.048(4) Uani 1 1 d . . . . .
C34 C 0.0608(13) 0.6948(9) 0.6042(7) 0.052(4) Uani 1 1 d . . . . .
C35 C 0.0624(11) 0.6432(10) 0.5644(7) 0.044(4) Uani 1 1 d . . . . .
C36 C 0.1841(16) 0.5261(14) 0.5367(9) 0.082(6) Uani 1 1 d . . . . .
H36A H 0.2394 0.4926 0.5556 0.123 Uiso 1 1 calc R U . . .
H36B H 0.2031 0.5624 0.4904 0.123 Uiso 1 1 calc R U . . .
H36C H 0.1318 0.4852 0.5395 0.123 Uiso 1 1 calc R U . . .
C37 C 0.2944(13) 0.5704(14) 0.6477(12) 0.091(7) Uani 1 1 d . . . . .
H37A H 0.3101 0.5172 0.6375 0.137 Uiso 1 1 calc R U . . .
H37B H 0.2919 0.5564 0.6954 0.137 Uiso 1 1 calc R U . . .
H37C H 0.3440 0.6162 0.6247 0.137 Uiso 1 1 calc R U . . .
C38 C 0.1670(19) 0.7094(13) 0.6924(9) 0.099(9) Uani 1 1 d . . . . .
H38A H 0.1871 0.6644 0.7321 0.148 Uiso 1 1 calc R U . . .
H38B H 0.1123 0.7410 0.7048 0.148 Uiso 1 1 calc R U . . .
H38C H 0.2207 0.7511 0.6700 0.148 Uiso 1 1 calc R U . . .
C39 C -0.0072(18) 0.7696(13) 0.6007(12) 0.100(8) Uani 1 1 d . . . . .
H39A H -0.0610 0.7652 0.5768 0.151 Uiso 1 1 calc R U . . .
H39B H 0.0272 0.8261 0.5775 0.151 Uiso 1 1 calc R U . . .
H39C H -0.0319 0.7658 0.6454 0.151 Uiso 1 1 calc R U . . .
C40 C -0.0012(16) 0.6459(15) 0.5108(9) 0.086(7) Uani 1 1 d . . . . .
H40A H -0.0506 0.6903 0.5080 0.129 Uiso 1 1 calc R U . . .
H40B H -0.0321 0.5879 0.5221 0.129 Uiso 1 1 calc R U . . .
H40C H 0.0387 0.6611 0.4683 0.129 Uiso 1 1 calc R U . . .
C41 C 0.0729(9) 0.4533(8) 0.7602(6) 0.024(3) Uani 1 1 d . . . . .
C42 C 0.2129(9) 0.3570(8) 0.7445(6) 0.027(3) Uani 1 1 d . . . . .
C43 C 0.1900(11) 0.3315(9) 0.6928(7) 0.038(3) Uani 1 1 d . . . . .
H43 H 0.1259 0.3338 0.6820 0.046 Uiso 1 1 calc R U . . .
C44 C 0.2652(14) 0.3022(11) 0.6573(7) 0.057(5) Uani 1 1 d . . . . .
H44 H 0.2515 0.2851 0.6219 0.068 Uiso 1 1 calc R U . . .
C45 C 0.3602(13) 0.2977(11) 0.6734(8) 0.055(4) Uani 1 1 d . . . . .
H45 H 0.4102 0.2777 0.6493 0.066 Uiso 1 1 calc R U . . .
C46 C 0.3800(11) 0.3231(10) 0.7253(8) 0.049(4) Uani 1 1 d . . . . .
H46 H 0.4438 0.3193 0.7369 0.059 Uiso 1 1 calc R U . . .
C47 C 0.3077(10) 0.3539(9) 0.7605(7) 0.037(3) Uani 1 1 d . . . . .
H47 H 0.3224 0.3726 0.7949 0.044 Uiso 1 1 calc R U . . .
C48 C 0.1031(9) 0.3395(8) 0.8502(6) 0.029(3) Uani 1 1 d . . . . .
C49 C 0.1077(10) 0.1949(9) 0.9456(6) 0.039(3) Uani 1 1 d . . . . .
C50 C 0.1707(13) 0.1324(11) 0.9806(8) 0.065(5) Uani 1 1 d . . . . .
H50 H 0.2377 0.1380 0.9661 0.078 Uiso 1 1 calc R U . . .
C51 C 0.1347(15) 0.0612(14) 1.0373(10) 0.093(4) Uani 1 1 d . . . . .
H51 H 0.1780 0.0202 1.0619 0.112 Uiso 1 1 calc R U . . .
C52 C 0.0344(14) 0.0500(14) 1.0578(11) 0.093(4) Uani 1 1 d . . . . .
H52 H 0.0098 0.0012 1.0953 0.112 Uiso 1 1 calc R U . . .
C53 C -0.0271(15) 0.1121(14) 1.0218(10) 0.093(4) Uani 1 1 d . . . . .
H53 H -0.0942 0.1061 1.0360 0.112 Uiso 1 1 calc R U . . .
C54 C 0.0076(12) 0.1845(12) 0.9642(8) 0.061(5) Uani 1 1 d . . . . .
H54 H -0.0357 0.2248 0.9389 0.073 Uiso 1 1 calc R U . . .
C55 C -0.0725(9) 0.5031(9) 0.8045(6) 0.032(3) Uani 1 1 d . . . . .
C56 C -0.1433(11) 0.4985(10) 0.8562(7) 0.046(4) Uani 1 1 d . . . . .
H56 H -0.1371 0.4599 0.8999 0.055 Uiso 1 1 calc R U . . .
C57 C -0.2237(11) 0.5524(10) 0.8421(9) 0.054(4) Uani 1 1 d . . . . .
H57 H -0.2736 0.5509 0.8758 0.065 Uiso 1 1 calc R U . . .
C58 C -0.2279(12) 0.6092(11) 0.7755(9) 0.056(4) Uani 1 1 d . . . . .
H58 H -0.2813 0.6467 0.7649 0.068 Uiso 1 1 calc R U . . .
C59 C -0.1566(11) 0.6109(10) 0.7268(8) 0.048(4) Uani 1 1 d . . . . .
H59 H -0.1640 0.6485 0.6830 0.058 Uiso 1 1 calc R U . . .
C60 C -0.0717(11) 0.5596(9) 0.7374(7) 0.041(3) Uani 1 1 d . . . . .
C61 C 0.5843(12) 0.3093(10) 1.0230(7) 0.046(4) Uani 1 1 d . . . . .
C62 C 0.6431(11) 0.2440(11) 1.0047(7) 0.044(4) Uani 1 1 d . . . . .
C63 C 0.5845(12) 0.1646(10) 1.0226(6) 0.043(4) Uani 1 1 d . . . . .
C64 C 0.4907(11) 0.1780(10) 1.0532(6) 0.042(4) Uani 1 1 d . . . . .
C65 C 0.4917(11) 0.2677(10) 1.0563(7) 0.042(4) Uani 1 1 d . . . . .
C66 C 0.6241(16) 0.3997(11) 1.0194(9) 0.074(6) Uani 1 1 d . . . . .
H66A H 0.5708 0.4404 1.0173 0.112 Uiso 1 1 calc R U . . .
H66B H 0.6703 0.4240 0.9798 0.112 Uiso 1 1 calc R U . . .
H66C H 0.6561 0.3917 1.0586 0.112 Uiso 1 1 calc R U . . .
C67 C 0.7462(13) 0.2553(15) 0.9768(9) 0.073(6) Uani 1 1 d . . . . .
H67A H 0.7860 0.2575 1.0103 0.109 Uiso 1 1 calc R U . . .
H67B H 0.7552 0.3103 0.9385 0.109 Uiso 1 1 calc R U . . .
H67C H 0.7653 0.2054 0.9632 0.109 Uiso 1 1 calc R U . . .
C68 C 0.6123(15) 0.0781(11) 1.0143(9) 0.067(5) Uani 1 1 d . . . . .
H68A H 0.6796 0.0821 0.9951 0.101 Uiso 1 1 calc R U . . .
H68B H 0.5708 0.0661 0.9850 0.101 Uiso 1 1 calc R U . . .
H68C H 0.6043 0.0303 1.0574 0.101 Uiso 1 1 calc R U . . .
C69 C 0.4057(14) 0.1112(13) 1.0810(9) 0.074(6) Uani 1 1 d . . . . .
H69A H 0.3998 0.0791 1.0511 0.111 Uiso 1 1 calc R U . . .
H69B H 0.3462 0.1425 1.0851 0.111 Uiso 1 1 calc R U . . .
H69C H 0.4172 0.0693 1.1245 0.111 Uiso 1 1 calc R U . . .
C70 C 0.4157(15) 0.3080(15) 1.0913(9) 0.080(6) Uani 1 1 d . . . . .
H70A H 0.4330 0.3002 1.1352 0.121 Uiso 1 1 calc R U . . .
H70B H 0.3533 0.2788 1.0956 0.121 Uiso 1 1 calc R U . . .
H70C H 0.4116 0.3711 1.0657 0.121 Uiso 1 1 calc R U . . .
C71 C 0.4064(9) 0.3780(9) 0.9187(7) 0.034(3) Uani 1 1 d . . . . .
C72 C 0.3108(11) 0.3810(10) 0.9478(8) 0.047(4) Uani 1 1 d . . . . .
H72 H 0.2876 0.3349 0.9876 0.057 Uiso 1 1 calc R U . . .
C73 C 0.2483(11) 0.4521(11) 0.9184(9) 0.052(4) Uani 1 1 d . . . . .
H73 H 0.1846 0.4522 0.9386 0.063 Uiso 1 1 calc R U . . .
C74 C 0.2814(12) 0.5219(11) 0.8595(8) 0.052(4) Uani 1 1 d . . . . .
H74 H 0.2401 0.5692 0.8411 0.062 Uiso 1 1 calc R U . . .
C75 C 0.3748(12) 0.5222(10) 0.8277(7) 0.047(4) Uani 1 1 d . . . . .
H75 H 0.3976 0.5688 0.7882 0.056 Uiso 1 1 calc R U . . .
C76 C 0.4327(10) 0.4508(9) 0.8569(7) 0.035(3) Uani 1 1 d . . . . .
C77 C 0.5710(9) 0.3584(8) 0.8573(6) 0.029(3) Uani 1 1 d . . . . .
C78 C 0.6366(10) 0.4348(8) 0.7525(6) 0.033(3) Uani 1 1 d . . . . .
C79 C 0.6699(11) 0.5138(9) 0.6323(6) 0.037(3) Uani 1 1 d . . . . .
C80 C 0.5759(12) 0.5141(12) 0.6148(8) 0.056(4) Uani 1 1 d . . . . .
H80 H 0.5284 0.4723 0.6427 0.067 Uiso 1 1 calc R U . . .
C81 C 0.5543(12) 0.5775(13) 0.5554(8) 0.063(5) Uani 1 1 d . . . . .
H81 H 0.4902 0.5800 0.5446 0.076 Uiso 1 1 calc R U . . .
C82 C 0.6225(13) 0.6366(14) 0.5116(8) 0.074(6) Uani 1 1 d . . . . .
H82 H 0.6055 0.6773 0.4711 0.089 Uiso 1 1 calc R U . . .
C83 C 0.7164(13) 0.6358(13) 0.5276(8) 0.068(5) Uani 1 1 d . . . . .
H83 H 0.7640 0.6760 0.4983 0.081 Uiso 1 1 calc R U . . .
C84 C 0.7401(11) 0.5721(10) 0.5901(6) 0.042(4) Uani 1 1 d . . . . .
H84 H 0.8036 0.5705 0.6018 0.050 Uiso 1 1 calc R U . . .
C85 C 0.7131(10) 0.2863(9) 0.8129(6) 0.031(3) Uani 1 1 d . . . . .
C86 C 0.8111(10) 0.3046(10) 0.8003(7) 0.040(3) Uani 1 1 d . . . . .
H86 H 0.8350 0.3625 0.7916 0.048 Uiso 1 1 calc R U . . .
C87 C 0.8751(11) 0.2360(11) 0.8004(8) 0.052(4) Uani 1 1 d . . . . .
H87 H 0.9424 0.2481 0.7906 0.062 Uiso 1 1 calc R U . . .
C88 C 0.8397(12) 0.1510(11) 0.8148(8) 0.054(4) Uani 1 1 d . . . . .
H88 H 0.8831 0.1048 0.8163 0.065 Uiso 1 1 calc R U . . .
C89 C 0.7398(12) 0.1330(10) 0.8272(8) 0.050(4) Uani 1 1 d . . . . .
H89 H 0.7156 0.0753 0.8356 0.060 Uiso 1 1 calc R U . . .
C90 C 0.6761(11) 0.2014(9) 0.8271(7) 0.039(3) Uani 1 1 d . . . . .
H90 H 0.6087 0.1899 0.8365 0.046 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4110(3) 1.1185(2) 0.59719(19) 0.0507(10) Uani 1 1 d . . . . .
Cl2 Cl -0.0496(2) 0.4369(2) 0.65256(18) 0.0400(8) Uani 1 1 d . . . . .
Cl3 Cl 0.4240(3) 0.1949(2) 0.89986(18) 0.0418(8) Uani 1 1 d . . . . .
Ir1 Ir 0.34214(4) 0.98829(4) 0.68876(3) 0.03226(14) Uani 1 1 d . . . . .
Ir2 Ir 0.04515(4) 0.54968(3) 0.67183(3) 0.02934(14) Uani 1 1 d . . . . .
Ir3 Ir 0.51001(4) 0.28142(3) 0.94929(2) 0.02802(13) Uani 1 1 d . . . . .
N1 N 0.3869(8) 0.8811(7) 0.5909(5) 0.032(2) Uani 1 1 d . . . . .
N2 N 0.2496(8) 0.9437(7) 0.5912(5) 0.032(3) Uani 1 1 d . . . . .
N3 N 0.2482(8) 0.9045(8) 0.5423(5) 0.036(3) Uani 1 1 d . . . . .
N4 N 0.3715(8) 0.8182(8) 0.5063(6) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.4295 0.7980 0.5132 0.050 Uiso 1 1 calc R U . . .
N5 N 0.1365(7) 0.3857(7) 0.7825(5) 0.027(2) Uani 1 1 d . . . . .
N6 N 0.0106(8) 0.4472(7) 0.8130(5) 0.030(2) Uani 1 1 d . . . . .
N7 N 0.0279(8) 0.3751(8) 0.8713(5) 0.038(3) Uani 1 1 d . . . . .
N8 N 0.1502(8) 0.2642(8) 0.8857(5) 0.042(3) Uani 1 1 d . . . . .
H8 H 0.2100 0.2579 0.8710 0.051 Uiso 1 1 calc R U . . .
N9 N 0.5240(8) 0.4356(7) 0.8269(5) 0.032(3) Uani 1 1 d . . . . .
N10 N 0.6457(8) 0.3583(7) 0.8097(5) 0.028(2) Uani 1 1 d . . . . .
N11 N 0.5648(9) 0.4838(7) 0.7612(5) 0.036(3) Uani 1 1 d . . . . .
N12 N 0.6976(9) 0.4511(7) 0.6936(5) 0.036(3) Uani 1 1 d . . . . .
H12 H 0.7522 0.4235 0.6938 0.043 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
C1 C2 1.40(2) . ?
C1 C5 1.43(2) . ?
C1 C6 1.49(2) . ?
C1 Ir1 2.227(15) . ?
C2 C3 1.42(2) . ?
C2 C7 1.49(2) . ?
C2 Ir1 2.261(13) . ?
C3 C4 1.44(2) . ?
C3 C8 1.47(2) . ?
C3 Ir1 2.261(13) . ?
C4 C5 1.40(2) . ?
C4 C9 1.55(2) . ?
C4 Ir1 2.161(14) . ?
C5 C10 1.50(3) . ?
C5 Ir1 2.154(14) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N2 1.336(15) . ?
C11 N1 1.356(16) . ?
C11 Ir1 1.989(12) . ?
C12 C17 1.38(2) . ?
C12 C13 1.40(2) . ?
C12 N1 1.443(16) . ?
C13 C14 1.39(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.37(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.36(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.39(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N3 1.305(17) . ?
C18 N4 1.358(16) . ?
C18 N1 1.392(15) . ?
C19 C24 1.33(2) . ?
C19 C20 1.36(2) . ?
C19 N4 1.399(16) . ?
C20 C21 1.37(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.34(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.34(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.43(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.380(19) . ?
C25 C30 1.394(18) . ?
C25 N2 1.400(17) . ?
C26 C27 1.37(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.39(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.41(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.37(2) . ?
C29 H29 0.9300 . ?
C30 Ir1 2.063(12) . ?
C31 C32 1.38(2) . ?
C31 C35 1.46(2) . ?
C31 C36 1.53(2) . ?
C31 Ir2 2.257(14) . ?
C32 C33 1.40(2) . ?
C32 C37 1.54(2) . ?
C32 Ir2 2.212(13) . ?
C33 C34 1.43(2) . ?
C33 C38 1.48(2) . ?
C33 Ir2 2.128(13) . ?
C34 C35 1.38(2) . ?
C34 C39 1.48(2) . ?
C34 Ir2 2.244(13) . ?
C35 C40 1.51(2) . ?
C35 Ir2 2.237(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 N6 1.311(15) . ?
C41 N5 1.355(15) . ?
C41 Ir2 2.036(11) . ?
C42 C43 1.375(18) . ?
C42 C47 1.377(18) . ?
C42 N5 1.420(15) . ?
C43 C44 1.38(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.38(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.36(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.364(19) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 N7 1.281(16) . ?
C48 N8 1.365(16) . ?
C48 N5 1.397(15) . ?
C49 C50 1.37(2) . ?
C49 C54 1.38(2) . ?
C49 N8 1.429(17) . ?
C50 C51 1.38(2) . ?
C50 H50 0.9300 . ?
C51 C52 1.39(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.36(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.40(2) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.368(19) . ?
C55 C60 1.395(19) . ?
C55 N6 1.419(16) . ?
C56 C57 1.38(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.40(2) . ?
C57 H57 0.9300 . ?
C58 C59 1.34(2) . ?
C58 H58 0.9300 . ?
C59 C60 1.40(2) . ?
C59 H59 0.9300 . ?
C60 Ir2 2.047(14) . ?
C61 C65 1.43(2) . ?
C61 C62 1.44(2) . ?
C61 C66 1.52(2) . ?
C61 Ir3 2.146(13) . ?
C62 C63 1.42(2) . ?
C62 C67 1.46(2) . ?
C62 Ir3 2.244(13) . ?
C63 C64 1.42(2) . ?
C63 C68 1.48(2) . ?
C63 Ir3 2.273(13) . ?
C64 C65 1.45(2) . ?
C64 C69 1.51(2) . ?
C64 Ir3 2.235(13) . ?
C65 C70 1.48(2) . ?
C65 Ir3 2.208(13) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.39(2) . ?
C71 C76 1.426(19) . ?
C71 Ir3 2.052(13) . ?
C72 C73 1.41(2) . ?
C72 H72 0.9300 . ?
C73 C74 1.38(2) . ?
C73 H73 0.9300 . ?
C74 C75 1.38(2) . ?
C74 H74 0.9300 . ?
C75 C76 1.371(18) . ?
C75 H75 0.9300 . ?
C76 N9 1.398(17) . ?
C77 N9 1.356(15) . ?
C77 N10 1.359(16) . ?
C77 Ir3 2.005(13) . ?
C78 N11 1.281(17) . ?
C78 N12 1.375(17) . ?
C78 N10 1.401(15) . ?
C79 C84 1.36(2) . ?
C79 C80 1.38(2) . ?
C79 N12 1.423(15) . ?
C80 C81 1.37(2) . ?
C80 H80 0.9300 . ?
C81 C82 1.36(2) . ?
C81 H81 0.9300 . ?
C82 C83 1.37(2) . ?
C82 H82 0.9300 . ?
C83 C84 1.43(2) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C86 1.355(18) . ?
C85 C90 1.368(18) . ?
C85 N10 1.445(16) . ?
C86 C87 1.39(2) . ?
C86 H86 0.9300 . ?
C87 C88 1.36(2) . ?
C87 H87 0.9300 . ?
C88 C89 1.38(2) . ?
C88 H88 0.9300 . ?
C89 C90 1.381(19) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
Cl1 Ir1 2.403(4) . ?
Cl2 Ir2 2.411(3) . ?
Cl3 Ir3 2.407(3) . ?
N2 N3 1.399(14) . ?
N4 H4 0.8600 . ?
N6 N7 1.402(14) . ?
N8 H8 0.8600 . ?
N9 N11 1.395(14) . ?
N12 H12 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 107.2(15) . . ?
C2 C1 C6 126.7(16) . . ?
C5 C1 C6 125.5(18) . . ?
C2 C1 Ir1 73.2(9) . . ?
C5 C1 Ir1 68.3(8) . . ?
C6 C1 Ir1 131.0(12) . . ?
C1 C2 C3 110.7(14) . . ?
C1 C2 C7 126.1(15) . . ?
C3 C2 C7 123.1(16) . . ?
C1 C2 Ir1 70.6(8) . . ?
C3 C2 Ir1 71.7(7) . . ?
C7 C2 Ir1 126.3(11) . . ?
C2 C3 C4 104.6(14) . . ?
C2 C3 C8 127.4(16) . . ?
C4 C3 C8 127.6(16) . . ?
C2 C3 Ir1 71.7(8) . . ?
C4 C3 Ir1 67.3(8) . . ?
C8 C3 Ir1 130.4(11) . . ?
C5 C4 C3 109.9(14) . . ?
C5 C4 C9 125.9(18) . . ?
C3 C4 C9 123.9(17) . . ?
C5 C4 Ir1 70.9(8) . . ?
C3 C4 Ir1 74.8(8) . . ?
C9 C4 Ir1 125.7(10) . . ?
C4 C5 C1 107.6(16) . . ?
C4 C5 C10 126.1(19) . . ?
C1 C5 C10 126(2) . . ?
C4 C5 Ir1 71.4(8) . . ?
C1 C5 Ir1 73.7(9) . . ?
C10 C5 Ir1 125.9(13) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 N1 103.4(10) . . ?
N2 C11 Ir1 117.2(9) . . ?
N1 C11 Ir1 139.4(9) . . ?
C17 C12 C13 121.6(14) . . ?
C17 C12 N1 119.6(13) . . ?
C13 C12 N1 118.8(12) . . ?
C14 C13 C12 117.7(15) . . ?
C14 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
C15 C14 C13 121.0(17) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.5(18) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.8(18) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 118.4(17) . . ?
C12 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
N3 C18 N4 127.4(12) . . ?
N3 C18 N1 111.7(11) . . ?
N4 C18 N1 120.8(12) . . ?
C24 C19 C20 117.0(14) . . ?
C24 C19 N4 124.4(14) . . ?
C20 C19 N4 118.5(13) . . ?
C19 C20 C21 122.9(15) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 120.2(15) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.0(15) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 120.2(17) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.5(17) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C30 125.5(14) . . ?
C26 C25 N2 124.0(13) . . ?
C30 C25 N2 110.4(11) . . ?
C27 C26 C25 118.3(16) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C28 118.8(16) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C27 C28 C29 120.7(17) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 122.0(16) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C25 114.5(13) . . ?
C29 C30 Ir1 128.7(11) . . ?
C25 C30 Ir1 116.7(9) . . ?
C32 C31 C35 106.6(14) . . ?
C32 C31 C36 128.4(17) . . ?
C35 C31 C36 124.9(15) . . ?
C32 C31 Ir2 70.3(8) . . ?
C35 C31 Ir2 70.3(8) . . ?
C36 C31 Ir2 127.3(11) . . ?
C31 C32 C33 109.9(14) . . ?
C31 C32 C37 126.0(18) . . ?
C33 C32 C37 123.8(16) . . ?
C31 C32 Ir2 73.8(8) . . ?
C33 C32 Ir2 67.9(8) . . ?
C37 C32 Ir2 128.8(11) . . ?
C32 C33 C34 106.9(13) . . ?
C32 C33 C38 126.1(18) . . ?
C34 C33 C38 125.3(17) . . ?
C32 C33 Ir2 74.4(8) . . ?
C34 C33 Ir2 75.3(8) . . ?
C38 C33 Ir2 127.8(11) . . ?
C35 C34 C33 108.2(14) . . ?
C35 C34 C39 124.8(18) . . ?
C33 C34 C39 127.0(17) . . ?
C35 C34 Ir2 71.8(8) . . ?
C33 C34 Ir2 66.5(7) . . ?
C39 C34 Ir2 129.0(13) . . ?
C34 C35 C31 107.8(13) . . ?
C34 C35 C40 130.4(17) . . ?
C31 C35 C40 121.5(16) . . ?
C34 C35 Ir2 72.4(8) . . ?
C31 C35 Ir2 71.7(7) . . ?
C40 C35 Ir2 126.9(11) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C41 N5 105.3(10) . . ?
N6 C41 Ir2 115.9(8) . . ?
N5 C41 Ir2 138.6(9) . . ?
C43 C42 C47 121.2(12) . . ?
C43 C42 N5 119.1(11) . . ?
C47 C42 N5 119.7(11) . . ?
C42 C43 C44 118.0(13) . . ?
C42 C43 H43 121.0 . . ?
C44 C43 H43 121.0 . . ?
C45 C44 C43 121.2(14) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 119.1(15) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C47 C46 C45 121.1(15) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C42 119.3(14) . . ?
C46 C47 H47 120.3 . . ?
C42 C47 H47 120.3 . . ?
N7 C48 N8 127.5(12) . . ?
N7 C48 N5 113.1(11) . . ?
N8 C48 N5 119.4(11) . . ?
C50 C49 C54 120.6(14) . . ?
C50 C49 N8 116.4(13) . . ?
C54 C49 N8 122.6(12) . . ?
C49 C50 C51 119.9(16) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C52 120.5(17) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C53 C52 C51 118.6(18) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C52 C53 C54 121.9(18) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
C49 C54 C53 118.3(15) . . ?
C49 C54 H54 120.8 . . ?
C53 C54 H54 120.8 . . ?
C56 C55 C60 126.4(13) . . ?
C56 C55 N6 122.9(12) . . ?
C60 C55 N6 110.7(11) . . ?
C55 C56 C57 118.4(14) . . ?
C55 C56 H56 120.8 . . ?
C57 C56 H56 120.8 . . ?
C56 C57 C58 117.8(14) . . ?
C56 C57 H57 121.1 . . ?
C58 C57 H57 121.1 . . ?
C59 C58 C57 121.2(15) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C58 C59 C60 124.3(16) . . ?
C58 C59 H59 117.8 . . ?
C60 C59 H59 117.8 . . ?
C55 C60 C59 111.7(13) . . ?
C55 C60 Ir2 116.8(10) . . ?
C59 C60 Ir2 131.4(12) . . ?
C65 C61 C62 108.3(13) . . ?
C65 C61 C66 126.8(15) . . ?
C62 C61 C66 123.8(16) . . ?
C65 C61 Ir3 73.2(8) . . ?
C62 C61 Ir3 74.6(7) . . ?
C66 C61 Ir3 127.6(11) . . ?
C63 C62 C61 107.6(14) . . ?
C63 C62 C67 126.0(16) . . ?
C61 C62 C67 126.2(16) . . ?
C63 C62 Ir3 72.8(7) . . ?
C61 C62 Ir3 67.2(7) . . ?
C67 C62 Ir3 128.1(11) . . ?
C62 C63 C64 109.1(13) . . ?
C62 C63 C68 128.2(15) . . ?
C64 C63 C68 122.7(15) . . ?
C62 C63 Ir3 70.6(8) . . ?
C64 C63 Ir3 70.1(8) . . ?
C68 C63 Ir3 126.7(10) . . ?
C63 C64 C65 107.6(13) . . ?
C63 C64 C69 127.4(16) . . ?
C65 C64 C69 125.0(15) . . ?
C63 C64 Ir3 73.1(7) . . ?
C65 C64 Ir3 69.9(8) . . ?
C69 C64 Ir3 124.6(10) . . ?
C61 C65 C64 107.2(13) . . ?
C61 C65 C70 125.2(15) . . ?
C64 C65 C70 127.5(16) . . ?
C61 C65 Ir3 68.5(8) . . ?
C64 C65 Ir3 72.0(7) . . ?
C70 C65 Ir3 127.9(11) . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C76 114.1(12) . . ?
C72 C71 Ir3 129.3(11) . . ?
C76 C71 Ir3 116.5(10) . . ?
C71 C72 C73 121.5(15) . . ?
C71 C72 H72 119.2 . . ?
C73 C72 H72 119.2 . . ?
C74 C73 C72 120.4(15) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C75 C74 C73 120.9(14) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C76 C75 C74 117.2(15) . . ?
C76 C75 H75 121.4 . . ?
C74 C75 H75 121.4 . . ?
C75 C76 N9 124.0(13) . . ?
C75 C76 C71 125.9(14) . . ?
N9 C76 C71 109.9(11) . . ?
N9 C77 N10 103.2(10) . . ?
N9 C77 Ir3 115.9(10) . . ?
N10 C77 Ir3 140.9(9) . . ?
N11 C78 N12 125.5(11) . . ?
N11 C78 N10 112.7(12) . . ?
N12 C78 N10 121.8(12) . . ?
C84 C79 C80 120.6(13) . . ?
C84 C79 N12 117.7(13) . . ?
C80 C79 N12 121.7(13) . . ?
C81 C80 C79 118.3(16) . . ?
C81 C80 H80 120.8 . . ?
C79 C80 H80 120.8 . . ?
C82 C81 C80 122.9(17) . . ?
C82 C81 H81 118.6 . . ?
C80 C81 H81 118.6 . . ?
C81 C82 C83 119.4(15) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 H82 120.3 . . ?
C82 C83 C84 118.8(16) . . ?
C82 C83 H83 120.6 . . ?
C84 C83 H83 120.6 . . ?
C79 C84 C83 120.0(15) . . ?
C79 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C86 C85 C90 121.6(13) . . ?
C86 C85 N10 119.5(12) . . ?
C90 C85 N10 118.9(12) . . ?
C85 C86 C87 119.2(14) . . ?
C85 C86 H86 120.4 . . ?
C87 C86 H86 120.4 . . ?
C88 C87 C86 120.1(15) . . ?
C88 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C87 C88 C89 120.3(14) . . ?
C87 C88 H88 119.8 . . ?
C89 C88 H88 119.8 . . ?
C88 C89 C90 119.5(14) . . ?
C88 C89 H89 120.3 . . ?
C90 C89 H89 120.3 . . ?
C85 C90 C89 119.3(14) . . ?
C85 C90 H90 120.4 . . ?
C89 C90 H90 120.4 . . ?
C11 Ir1 C30 77.1(5) . . ?
C11 Ir1 C5 122.9(6) . . ?
C30 Ir1 C5 99.2(7) . . ?
C11 Ir1 C4 102.2(5) . . ?
C30 Ir1 C4 128.6(6) . . ?
C5 Ir1 C4 37.7(7) . . ?
C11 Ir1 C1 160.9(6) . . ?
C30 Ir1 C1 102.8(6) . . ?
C5 Ir1 C1 38.0(6) . . ?
C4 Ir1 C1 62.5(6) . . ?
C11 Ir1 C2 148.5(6) . . ?
C30 Ir1 C2 134.3(6) . . ?
C5 Ir1 C2 61.9(6) . . ?
C4 Ir1 C2 61.5(5) . . ?
C1 Ir1 C2 36.2(6) . . ?
C11 Ir1 C3 113.8(5) . . ?
C30 Ir1 C3 162.3(5) . . ?
C5 Ir1 C3 63.3(7) . . ?
C4 Ir1 C3 37.9(6) . . ?
C1 Ir1 C3 62.2(6) . . ?
C2 Ir1 C3 36.6(5) . . ?
C11 Ir1 Cl1 86.3(4) . . ?
C30 Ir1 Cl1 85.7(4) . . ?
C5 Ir1 Cl1 150.8(5) . . ?
C4 Ir1 Cl1 145.7(5) . . ?
C1 Ir1 Cl1 112.8(5) . . ?
C2 Ir1 Cl1 94.2(4) . . ?
C3 Ir1 Cl1 108.2(4) . . ?
C41 Ir2 C60 77.4(5) . . ?
C41 Ir2 C33 111.6(5) . . ?
C60 Ir2 C33 108.1(6) . . ?
C41 Ir2 C32 102.8(5) . . ?
C60 Ir2 C32 144.0(6) . . ?
C33 Ir2 C32 37.6(6) . . ?
C41 Ir2 C35 161.7(6) . . ?
C60 Ir2 C35 120.8(6) . . ?
C33 Ir2 C35 62.8(5) . . ?
C32 Ir2 C35 61.6(5) . . ?
C41 Ir2 C34 147.5(6) . . ?
C60 Ir2 C34 98.9(6) . . ?
C33 Ir2 C34 38.2(6) . . ?
C32 Ir2 C34 61.5(6) . . ?
C35 Ir2 C34 35.8(5) . . ?
C41 Ir2 C31 123.7(5) . . ?
C60 Ir2 C31 158.5(6) . . ?
C33 Ir2 C31 62.5(6) . . ?
C32 Ir2 C31 35.9(5) . . ?
C35 Ir2 C31 38.0(6) . . ?
C34 Ir2 C31 61.3(6) . . ?
C41 Ir2 Cl2 87.5(3) . . ?
C60 Ir2 Cl2 87.5(4) . . ?
C33 Ir2 Cl2 157.3(4) . . ?
C32 Ir2 Cl2 128.4(5) . . ?
C35 Ir2 Cl2 95.2(4) . . ?
C34 Ir2 Cl2 124.9(5) . . ?
C31 Ir2 Cl2 97.0(4) . . ?
C77 Ir3 C71 77.8(5) . . ?
C77 Ir3 C61 108.8(6) . . ?
C71 Ir3 C61 107.8(5) . . ?
C77 Ir3 C65 143.8(5) . . ?
C71 Ir3 C65 96.7(5) . . ?
C61 Ir3 C65 38.3(6) . . ?
C77 Ir3 C64 161.5(5) . . ?
C71 Ir3 C64 120.2(6) . . ?
C61 Ir3 C64 63.9(6) . . ?
C65 Ir3 C64 38.1(5) . . ?
C77 Ir3 C62 101.1(5) . . ?
C71 Ir3 C62 144.5(5) . . ?
C61 Ir3 C62 38.2(5) . . ?
C65 Ir3 C62 63.0(6) . . ?
C64 Ir3 C62 62.2(5) . . ?
C77 Ir3 C63 124.9(5) . . ?
C71 Ir3 C63 156.7(5) . . ?
C61 Ir3 C63 62.8(6) . . ?
C65 Ir3 C63 62.3(5) . . ?
C64 Ir3 C63 36.8(5) . . ?
C62 Ir3 C63 36.6(5) . . ?
C77 Ir3 Cl3 89.6(3) . . ?
C71 Ir3 Cl3 87.0(4) . . ?
C61 Ir3 Cl3 158.2(4) . . ?
C65 Ir3 Cl3 126.2(4) . . ?
C64 Ir3 Cl3 95.0(4) . . ?
C62 Ir3 Cl3 128.5(4) . . ?
C63 Ir3 Cl3 97.3(4) . . ?
C11 N1 C18 108.2(11) . . ?
C11 N1 C12 127.4(10) . . ?
C18 N1 C12 123.7(11) . . ?
C11 N2 N3 114.5(10) . . ?
C11 N2 C25 118.4(11) . . ?
N3 N2 C25 126.6(10) . . ?
C18 N3 N2 102.0(10) . . ?
C18 N4 C19 128.0(12) . . ?
C18 N4 H4 116.0 . . ?
C19 N4 H4 116.0 . . ?
C41 N5 C48 105.9(10) . . ?
C41 N5 C42 128.4(10) . . ?
C48 N5 C42 125.1(10) . . ?
C41 N6 N7 113.8(10) . . ?
C41 N6 C55 119.1(10) . . ?
N7 N6 C55 126.5(10) . . ?
C48 N7 N6 101.8(10) . . ?
C48 N8 C49 124.9(11) . . ?
C48 N8 H8 117.5 . . ?
C49 N8 H8 117.5 . . ?
C77 N9 N11 114.0(11) . . ?
C77 N9 C76 119.1(11) . . ?
N11 N9 C76 125.7(10) . . ?
C77 N10 C78 107.5(11) . . ?
C77 N10 C85 126.6(10) . . ?
C78 N10 C85 125.2(11) . . ?
C78 N11 N9 102.6(10) . . ?
C78 N12 C79 119.7(12) . . ?
C78 N12 H12 120.2 . . ?
C79 N12 H12 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
C5 C1 C2 C3 -0.6(16) . . . . ?
C6 C1 C2 C3 170.3(15) . . . . ?
Ir1 C1 C2 C3 -60.7(10) . . . . ?
C5 C1 C2 C7 -178.6(14) . . . . ?
C6 C1 C2 C7 -8(3) . . . . ?
Ir1 C1 C2 C7 121.3(15) . . . . ?
C5 C1 C2 Ir1 60.1(10) . . . . ?
C6 C1 C2 Ir1 -129.0(17) . . . . ?
C1 C2 C3 C4 0.4(15) . . . . ?
C7 C2 C3 C4 178.5(13) . . . . ?
Ir1 C2 C3 C4 -59.6(9) . . . . ?
C1 C2 C3 C8 -172.7(15) . . . . ?
C7 C2 C3 C8 5(2) . . . . ?
Ir1 C2 C3 C8 127.3(15) . . . . ?
C1 C2 C3 Ir1 60.0(10) . . . . ?
C7 C2 C3 Ir1 -121.9(14) . . . . ?
C2 C3 C4 C5 -0.1(15) . . . . ?
C8 C3 C4 C5 173.0(14) . . . . ?
Ir1 C3 C4 C5 -62.7(10) . . . . ?
C2 C3 C4 C9 -174.3(13) . . . . ?
C8 C3 C4 C9 -1(2) . . . . ?
Ir1 C3 C4 C9 123.1(14) . . . . ?
C2 C3 C4 Ir1 62.6(9) . . . . ?
C8 C3 C4 Ir1 -124.3(15) . . . . ?
C3 C4 C5 C1 -0.2(16) . . . . ?
C9 C4 C5 C1 173.8(13) . . . . ?
Ir1 C4 C5 C1 -65.4(10) . . . . ?
C3 C4 C5 C10 -173.5(15) . . . . ?
C9 C4 C5 C10 1(2) . . . . ?
Ir1 C4 C5 C10 121.4(17) . . . . ?
C3 C4 C5 Ir1 65.2(10) . . . . ?
C9 C4 C5 Ir1 -120.8(14) . . . . ?
C2 C1 C5 C4 0.5(16) . . . . ?
C6 C1 C5 C4 -170.5(15) . . . . ?
Ir1 C1 C5 C4 63.8(10) . . . . ?
C2 C1 C5 C10 173.7(16) . . . . ?
C6 C1 C5 C10 3(3) . . . . ?
Ir1 C1 C5 C10 -122.9(18) . . . . ?
C2 C1 C5 Ir1 -63.3(11) . . . . ?
C6 C1 C5 Ir1 125.7(16) . . . . ?
C17 C12 C13 C14 -1(2) . . . . ?
N1 C12 C13 C14 -179.9(13) . . . . ?
C12 C13 C14 C15 2(3) . . . . ?
C13 C14 C15 C16 -2(3) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C13 C12 C17 C16 0(2) . . . . ?
N1 C12 C17 C16 178.6(15) . . . . ?
C15 C16 C17 C12 1(3) . . . . ?
C24 C19 C20 C21 -2(3) . . . . ?
N4 C19 C20 C21 178.7(16) . . . . ?
C19 C20 C21 C22 3(3) . . . . ?
C20 C21 C22 C23 -3(3) . . . . ?
C21 C22 C23 C24 4(4) . . . . ?
C20 C19 C24 C23 3(3) . . . . ?
N4 C19 C24 C23 -178(2) . . . . ?
C22 C23 C24 C19 -3(4) . . . . ?
C30 C25 C26 C27 -3(3) . . . . ?
N2 C25 C26 C27 -178.8(16) . . . . ?
C25 C26 C27 C28 4(3) . . . . ?
C26 C27 C28 C29 -3(3) . . . . ?
C27 C28 C29 C30 1(3) . . . . ?
C28 C29 C30 C25 0(3) . . . . ?
C28 C29 C30 Ir1 176.5(16) . . . . ?
C26 C25 C30 C29 1(2) . . . . ?
N2 C25 C30 C29 177.5(14) . . . . ?
C26 C25 C30 Ir1 -176.0(13) . . . . ?
N2 C25 C30 Ir1 0.4(15) . . . . ?
C35 C31 C32 C33 2.7(15) . . . . ?
C36 C31 C32 C33 178.9(14) . . . . ?
Ir2 C31 C32 C33 -58.6(10) . . . . ?
C35 C31 C32 C37 -172.2(14) . . . . ?
C36 C31 C32 C37 4(2) . . . . ?
Ir2 C31 C32 C37 126.6(15) . . . . ?
C35 C31 C32 Ir2 61.2(9) . . . . ?
C36 C31 C32 Ir2 -122.5(15) . . . . ?
C31 C32 C33 C34 -6.7(16) . . . . ?
C37 C32 C33 C34 168.2(14) . . . . ?
Ir2 C32 C33 C34 -68.9(10) . . . . ?
C31 C32 C33 C38 -172.1(14) . . . . ?
C37 C32 C33 C38 3(2) . . . . ?
Ir2 C32 C33 C38 125.7(15) . . . . ?
C31 C32 C33 Ir2 62.2(10) . . . . ?
C37 C32 C33 Ir2 -122.9(14) . . . . ?
C32 C33 C34 C35 8.3(16) . . . . ?
C38 C33 C34 C35 173.9(15) . . . . ?
Ir2 C33 C34 C35 -60.0(11) . . . . ?
C32 C33 C34 C39 -169.6(16) . . . . ?
C38 C33 C34 C39 -4(3) . . . . ?
Ir2 C33 C34 C39 122.1(17) . . . . ?
C32 C33 C34 Ir2 68.3(9) . . . . ?
C38 C33 C34 Ir2 -126.1(17) . . . . ?
C33 C34 C35 C31 -6.7(16) . . . . ?
C39 C34 C35 C31 171.2(16) . . . . ?
Ir2 C34 C35 C31 -63.4(9) . . . . ?
C33 C34 C35 C40 -179.4(15) . . . . ?
C39 C34 C35 C40 -1(3) . . . . ?
Ir2 C34 C35 C40 123.9(17) . . . . ?
C33 C34 C35 Ir2 56.7(10) . . . . ?
C39 C34 C35 Ir2 -125.3(17) . . . . ?
C32 C31 C35 C34 2.6(15) . . . . ?
C36 C31 C35 C34 -173.8(14) . . . . ?
Ir2 C31 C35 C34 63.8(10) . . . . ?
C32 C31 C35 C40 176.1(13) . . . . ?
C36 C31 C35 C40 0(2) . . . . ?
Ir2 C31 C35 C40 -122.7(14) . . . . ?
C32 C31 C35 Ir2 -61.2(9) . . . . ?
C36 C31 C35 Ir2 122.4(14) . . . . ?
C47 C42 C43 C44 0(2) . . . . ?
N5 C42 C43 C44 -178.8(12) . . . . ?
C42 C43 C44 C45 1(2) . . . . ?
C43 C44 C45 C46 0(3) . . . . ?
C44 C45 C46 C47 -1(2) . . . . ?
C45 C46 C47 C42 2(2) . . . . ?
C43 C42 C47 C46 -1(2) . . . . ?
N5 C42 C47 C46 177.6(12) . . . . ?
C54 C49 C50 C51 -4(3) . . . . ?
N8 C49 C50 C51 -177.2(19) . . . . ?
C49 C50 C51 C52 3(4) . . . . ?
C50 C51 C52 C53 -2(4) . . . . ?
C51 C52 C53 C54 2(4) . . . . ?
C50 C49 C54 C53 4(3) . . . . ?
N8 C49 C54 C53 176.9(18) . . . . ?
C52 C53 C54 C49 -3(4) . . . . ?
C60 C55 C56 C57 2(2) . . . . ?
N6 C55 C56 C57 -176.7(13) . . . . ?
C55 C56 C57 C58 0(2) . . . . ?
C56 C57 C58 C59 1(3) . . . . ?
C57 C58 C59 C60 -2(3) . . . . ?
C56 C55 C60 C59 -3(2) . . . . ?
N6 C55 C60 C59 175.7(11) . . . . ?
C56 C55 C60 Ir2 -179.8(12) . . . . ?
N6 C55 C60 Ir2 -1.1(15) . . . . ?
C58 C59 C60 C55 3(2) . . . . ?
C58 C59 C60 Ir2 179.2(13) . . . . ?
C65 C61 C62 C63 4.0(15) . . . . ?
C66 C61 C62 C63 172.8(13) . . . . ?
Ir3 C61 C62 C63 -62.0(9) . . . . ?
C65 C61 C62 C67 -172.6(14) . . . . ?
C66 C61 C62 C67 -4(2) . . . . ?
Ir3 C61 C62 C67 121.5(14) . . . . ?
C65 C61 C62 Ir3 65.9(9) . . . . ?
C66 C61 C62 Ir3 -125.2(15) . . . . ?
C61 C62 C63 C64 -1.4(15) . . . . ?
C67 C62 C63 C64 175.2(13) . . . . ?
Ir3 C62 C63 C64 -59.8(9) . . . . ?
C61 C62 C63 C68 -179.6(14) . . . . ?
C67 C62 C63 C68 -3(2) . . . . ?
Ir3 C62 C63 C68 122.0(14) . . . . ?
C61 C62 C63 Ir3 58.4(9) . . . . ?
C67 C62 C63 Ir3 -125.0(15) . . . . ?
C62 C63 C64 C65 -1.7(14) . . . . ?
C68 C63 C64 C65 176.7(13) . . . . ?
Ir3 C63 C64 C65 -61.8(9) . . . . ?
C62 C63 C64 C69 -178.9(13) . . . . ?
C68 C63 C64 C69 -1(2) . . . . ?
Ir3 C63 C64 C69 121.0(14) . . . . ?
C62 C63 C64 Ir3 60.1(9) . . . . ?
C68 C63 C64 Ir3 -121.6(13) . . . . ?
C62 C61 C65 C64 -4.9(15) . . . . ?
C66 C61 C65 C64 -173.3(14) . . . . ?
Ir3 C61 C65 C64 62.0(9) . . . . ?
C62 C61 C65 C70 171.1(13) . . . . ?
C66 C61 C65 C70 3(2) . . . . ?
Ir3 C61 C65 C70 -122.0(14) . . . . ?
C62 C61 C65 Ir3 -66.9(9) . . . . ?
C66 C61 C65 Ir3 124.7(15) . . . . ?
C63 C64 C65 C61 4.1(14) . . . . ?
C69 C64 C65 C61 -178.6(13) . . . . ?
Ir3 C64 C65 C61 -59.8(9) . . . . ?
C63 C64 C65 C70 -171.8(14) . . . . ?
C69 C64 C65 C70 5(2) . . . . ?
Ir3 C64 C65 C70 124.3(15) . . . . ?
C63 C64 C65 Ir3 63.8(9) . . . . ?
C69 C64 C65 Ir3 -118.9(14) . . . . ?
C76 C71 C72 C73 -2(2) . . . . ?
Ir3 C71 C72 C73 -178.0(11) . . . . ?
C71 C72 C73 C74 -1(2) . . . . ?
C72 C73 C74 C75 2(2) . . . . ?
C73 C74 C75 C76 0(2) . . . . ?
C74 C75 C76 N9 171.8(13) . . . . ?
C74 C75 C76 C71 -3(2) . . . . ?
C72 C71 C76 C75 3(2) . . . . ?
Ir3 C71 C76 C75 -179.7(11) . . . . ?
C72 C71 C76 N9 -171.7(11) . . . . ?
Ir3 C71 C76 N9 5.1(13) . . . . ?
C84 C79 C80 C81 -3(2) . . . . ?
N12 C79 C80 C81 179.1(15) . . . . ?
C79 C80 C81 C82 4(3) . . . . ?
C80 C81 C82 C83 -2(3) . . . . ?
C81 C82 C83 C84 0(3) . . . . ?
C80 C79 C84 C83 1(2) . . . . ?
N12 C79 C84 C83 179.3(14) . . . . ?
C82 C83 C84 C79 0(3) . . . . ?
C90 C85 C86 C87 1(2) . . . . ?
N10 C85 C86 C87 -177.0(12) . . . . ?
C85 C86 C87 C88 -2(2) . . . . ?
C86 C87 C88 C89 2(2) . . . . ?
C87 C88 C89 C90 -2(2) . . . . ?
C86 C85 C90 C89 -1(2) . . . . ?
N10 C85 C90 C89 177.0(12) . . . . ?
C88 C89 C90 C85 2(2) . . . . ?
N2 C11 N1 C18 3.0(14) . . . . ?
Ir1 C11 N1 C18 -178.3(12) . . . . ?
N2 C11 N1 C12 173.9(12) . . . . ?
Ir1 C11 N1 C12 -7(2) . . . . ?
N3 C18 N1 C11 -3.0(16) . . . . ?
N4 C18 N1 C11 -179.6(13) . . . . ?
N3 C18 N1 C12 -174.3(12) . . . . ?
N4 C18 N1 C12 9(2) . . . . ?
C17 C12 N1 C11 116.6(16) . . . . ?
C13 C12 N1 C11 -64.5(19) . . . . ?
C17 C12 N1 C18 -73.9(18) . . . . ?
C13 C12 N1 C18 105.1(15) . . . . ?
N1 C11 N2 N3 -2.2(15) . . . . ?
Ir1 C11 N2 N3 178.7(8) . . . . ?
N1 C11 N2 C25 -175.2(11) . . . . ?
Ir1 C11 N2 C25 5.8(16) . . . . ?
C26 C25 N2 C11 172.5(15) . . . . ?
C30 C25 N2 C11 -3.9(18) . . . . ?
C26 C25 N2 N3 1(2) . . . . ?
C30 C25 N2 N3 -175.8(12) . . . . ?
N4 C18 N3 N2 177.9(14) . . . . ?
N1 C18 N3 N2 1.5(14) . . . . ?
C11 N2 N3 C18 0.5(15) . . . . ?
C25 N2 N3 C18 172.7(13) . . . . ?
N3 C18 N4 C19 1(2) . . . . ?
N1 C18 N4 C19 177.2(13) . . . . ?
C24 C19 N4 C18 5(3) . . . . ?
C20 C19 N4 C18 -176.4(15) . . . . ?
N6 C41 N5 C48 2.4(13) . . . . ?
Ir2 C41 N5 C48 -172.9(11) . . . . ?
N6 C41 N5 C42 173.6(11) . . . . ?
Ir2 C41 N5 C42 -2(2) . . . . ?
N7 C48 N5 C41 -2.6(15) . . . . ?
N8 C48 N5 C41 176.6(11) . . . . ?
N7 C48 N5 C42 -174.2(11) . . . . ?
N8 C48 N5 C42 5.1(18) . . . . ?
C43 C42 N5 C41 -56.8(18) . . . . ?
C47 C42 N5 C41 124.1(14) . . . . ?
C43 C42 N5 C48 112.8(14) . . . . ?
C47 C42 N5 C48 -66.3(17) . . . . ?
N5 C41 N6 N7 -1.6(14) . . . . ?
Ir2 C41 N6 N7 174.9(8) . . . . ?
N5 C41 N6 C55 -173.1(10) . . . . ?
Ir2 C41 N6 C55 3.5(14) . . . . ?
C56 C55 N6 C41 177.2(13) . . . . ?
C60 C55 N6 C41 -1.5(16) . . . . ?
C56 C55 N6 N7 7(2) . . . . ?
C60 C55 N6 N7 -171.8(12) . . . . ?
N8 C48 N7 N6 -177.6(13) . . . . ?
N5 C48 N7 N6 1.6(14) . . . . ?
C41 N6 N7 C48 0.0(14) . . . . ?
C55 N6 N7 C48 170.7(12) . . . . ?
N7 C48 N8 C49 21(2) . . . . ?
N5 C48 N8 C49 -157.8(12) . . . . ?
C50 C49 N8 C48 -169.2(15) . . . . ?
C54 C49 N8 C48 18(2) . . . . ?
N10 C77 N9 N11 1.3(13) . . . . ?
Ir3 C77 N9 N11 -175.6(8) . . . . ?
N10 C77 N9 C76 169.3(10) . . . . ?
Ir3 C77 N9 C76 -7.6(14) . . . . ?
C75 C76 N9 C77 -173.8(12) . . . . ?
C71 C76 N9 C77 1.5(15) . . . . ?
C75 C76 N9 N11 -7(2) . . . . ?
C71 C76 N9 N11 168.0(11) . . . . ?
N9 C77 N10 C78 -2.0(12) . . . . ?
Ir3 C77 N10 C78 173.6(11) . . . . ?
N9 C77 N10 C85 -173.0(11) . . . . ?
Ir3 C77 N10 C85 3(2) . . . . ?
N11 C78 N10 C77 2.3(14) . . . . ?
N12 C78 N10 C77 -175.6(11) . . . . ?
N11 C78 N10 C85 173.5(11) . . . . ?
N12 C78 N10 C85 -4.4(19) . . . . ?
C86 C85 N10 C77 -129.7(13) . . . . ?
C90 C85 N10 C77 51.9(17) . . . . ?
C86 C85 N10 C78 60.8(17) . . . . ?
C90 C85 N10 C78 -117.6(14) . . . . ?
N12 C78 N11 N9 176.4(12) . . . . ?
N10 C78 N11 N9 -1.3(14) . . . . ?
C77 N9 N11 C78 0.0(14) . . . . ?
C76 N9 N11 C78 -167.1(12) . . . . ?
N11 C78 N12 C79 -15(2) . . . . ?
N10 C78 N12 C79 162.5(12) . . . . ?
C84 C79 N12 C78 137.0(13) . . . . ?
C80 C79 N12 C78 -45.1(19) . . . . ?

_refine_diff_density_max         1.770
_refine_diff_density_min         -2.982
_refine_diff_density_rms         0.205

_shelxl_version_number           2013-4

