# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_publication_text
_database_code_depnum_ccdc_archive 'CCDC 2120202'
loop_
_audit_author_name
_audit_author_address
'Sabine Foro'
;TU Darmstadt, Germany
Germany
;
_audit_update_record             
;
2021-11-04 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;




_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H58 Cl2 N4 O Rh2, C2 H4 Cl2, 2(C H2 Cl2)'
_chemical_formula_sum            'C50 H66 Cl8 N4 O Rh2'
_chemical_formula_weight         1228.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.9043(4)
_cell_length_b                   16.6232(6)
_cell_length_c                   16.4870(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.593(3)
_cell_angle_gamma                90
_cell_volume                     2683.97(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8272
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.76

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.053
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method       
;
Rotation method data acquisition using omega scans.
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11555
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.571
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5086
_reflns_number_gt                4310
_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       
;
CrysAlis CCD (Oxford Diffraction Ltd., 2009)
;
_computing_cell_refinement       
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction        
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0482P)²+7.0773P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5086
_refine_ls_number_parameters     312
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.097
_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 0.7439(4) 0.5338(2) 0.3048(2) 0.0265(8) Uani 1 1 d . . . . .
C2 C 0.8026(4) 0.5293(2) 0.3880(2) 0.0293(8) Uani 1 1 d . . . . .
C3 C 0.8242(4) 0.5989(2) 0.4330(2) 0.0294(8) Uani 1 1 d . . . . .
H3 H 0.8613 0.5946 0.4894 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7948(4) 0.6754(2) 0.4006(2) 0.0264(8) Uani 1 1 d . . . . .
C5 C 0.7358(4) 0.6788(2) 0.3188(2) 0.0226(8) Uani 1 1 d . . . . .
C6 C 0.7077(3) 0.6093(2) 0.2726(2) 0.0239(8) Uani 1 1 d . . . . .
C7 C 0.8246(7) 0.7500 0.4527(3) 0.0352(13) Uani 1 2 d S T P . .
C8 C 0.7087(4) 0.6418(2) 0.1252(2) 0.0293(8) Uani 1 1 d . . . . .
H8 H 0.8004 0.6599 0.1292 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5112(4) 0.5942(2) 0.1610(2) 0.0258(8) Uani 1 1 d . . . . .
C10 C 0.6181(4) 0.6358(3) 0.0569(2) 0.0346(9) Uani 1 1 d . . . . .
H10 H 0.6334 0.6487 0.0029 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2794(5) 0.6453(3) 0.2474(3) 0.0477(12) Uani 1 1 d . . . . .
H11 H 0.3026 0.6644 0.1970 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3846(5) 0.6337(3) 0.3114(3) 0.0464(12) Uani 1 1 d . . . . .
H12 H 0.4745 0.6456 0.3013 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3689(6) 0.6035(4) 0.3970(3) 0.0658(17) Uani 1 1 d . . . . .
H13A H 0.4406 0.6283 0.4376 0.079 Uiso 1 1 calc R U . . .
H13B H 0.2792 0.6210 0.4103 0.079 Uiso 1 1 calc R U . . .
C14 C 0.3794(6) 0.5122(4) 0.4046(3) 0.0667(16) Uani 1 1 d . . . . .
H14A H 0.4767 0.4972 0.4194 0.080 Uiso 1 1 calc R U . . .
H14B H 0.3308 0.4945 0.4497 0.080 Uiso 1 1 calc R U . . .
C15 C 0.3213(5) 0.4690(3) 0.3278(3) 0.0484(12) Uani 1 1 d . . . . .
H15 H 0.3723 0.4246 0.3123 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2027(5) 0.4865(3) 0.2779(3) 0.0485(12) Uani 1 1 d . . . . .
H16 H 0.1803 0.4551 0.2297 0.058 Uiso 1 1 calc R U . . .
C17 C 0.1045(5) 0.5517(4) 0.2931(4) 0.0656(16) Uani 1 1 d . . . . .
H17A H 0.1120 0.5611 0.3529 0.079 Uiso 1 1 calc R U . . .
H17B H 0.0102 0.5335 0.2731 0.079 Uiso 1 1 calc R U . . .
C18 C 0.1304(5) 0.6298(4) 0.2513(4) 0.0660(16) Uani 1 1 d . . . . .
H18A H 0.0798 0.6291 0.1948 0.079 Uiso 1 1 calc R U . . .
H18B H 0.0940 0.6747 0.2810 0.079 Uiso 1 1 calc R U . . .
C19 C 0.9765(8) 0.7500 0.4909(6) 0.074(3) Uani 1 2 d S T P . .
H19A H 0.9971 0.6982 0.5149 0.089 Uiso 1 1 d R U . . .
H19B H 1.0320 0.7500 0.4488 0.089 Uiso 1 2 d R U P . .
C20 C 0.7319(11) 0.7500 0.5202(5) 0.073(3) Uani 1 2 d S T P . .
H20A H 0.7617 0.7074 0.5576 0.088 Uiso 1 1 d R U . . .
H20B H 0.6390 0.7500 0.4958 0.088 Uiso 1 2 d R U P . .
C21 C 0.7279(4) 0.4597(2) 0.2526(3) 0.0380(10) Uani 1 1 d . . . . .
H21A H 0.6983 0.4749 0.1953 0.057 Uiso 1 1 calc R U . . .
H21B H 0.6595 0.4244 0.2711 0.057 Uiso 1 1 calc R U . . .
H21C H 0.8156 0.4314 0.2573 0.057 Uiso 1 1 calc R U . . .
C22 C 0.8425(5) 0.4491(3) 0.4261(3) 0.0405(10) Uani 1 1 d . . . . .
H22A H 0.9111 0.4240 0.3971 0.061 Uiso 1 1 calc R U . . .
H22B H 0.7619 0.4144 0.4220 0.061 Uiso 1 1 calc R U . . .
H22C H 0.8807 0.4566 0.4839 0.061 Uiso 1 1 calc R U . . .
C23 C 0.3696(4) 0.5985(3) 0.0227(3) 0.0381(10) Uani 1 1 d . . . . .
H23A H 0.2948 0.5863 0.0544 0.046 Uiso 1 1 calc R U . . .
H23B H 0.3778 0.5526 -0.0146 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3343(5) 0.6739(3) -0.0278(3) 0.0469(12) Uani 1 1 d . . . . .
H24A H 0.4027 0.6810 -0.0654 0.056 Uiso 1 1 calc R U . . .
H24B H 0.2443 0.6661 -0.0621 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3292(7) 0.7500 0.0215(4) 0.0402(14) Uani 1 2 d S T P . .
H25A H 0.2472 0.7500 0.0469 0.048 Uiso 1 2 d R U P . .
H25B H 0.4066 0.7500 0.0651 0.048 Uiso 1 2 d R U P . .
C26 C 0.5781(9) 0.2500 0.2660(6) 0.070(2) Uani 1 2 d S T P . .
H26 H 0.5378 0.2971 0.2372 0.084 Uiso 1 1 d R U . . .
C27 C 0.1652(13) 0.2500 0.1329(8) 0.115(4) Uani 1 2 d S TU P . .
H27 H 0.2227 0.2028 0.1435 0.138 Uiso 1 1 d R U . . .
Cl1 Cl 0.39830(11) 0.41821(6) 0.14965(6) 0.0386(2) Uani 1 1 d . . . . .
Cl2 Cl 0.5407(5) 0.2500 0.3633(3) 0.1605(18) Uani 1 2 d S T P . .
Cl3 Cl 0.7499(3) 0.2500 0.2640(2) 0.1110(11) Uani 1 2 d S TU P . .
Cl4 Cl 0.0459(6) 0.2500 0.1942(5) 0.218(3) Uani 1 2 d S T P . .
Cl5 Cl 0.0838(5) 0.2500 0.0249(4) 0.1645(19) Uani 1 2 d S T P . .
N1 N 0.6425(3) 0.61625(18) 0.18919(18) 0.0228(6) Uani 1 1 d . . . . .
N2 N 0.4982(3) 0.6075(2) 0.07942(18) 0.0294(7) Uani 1 1 d . . . . .
O1 O 0.6982(4) 0.7500 0.2783(2) 0.0270(8) Uani 1 2 d S T P . .
Rh1 Rh 0.37779(3) 0.53849(2) 0.22559(2) 0.02737(11) Uani 1 1 d . . . . .
Cl6 Cl -0.0471(3) 0.4856(2) 0.08032(18) 0.1458(11) Uani 1 1 d . . . . .
C28 C 0.0514(17) 0.4616(9) 0.0232(10) 0.203(6) Uani 1 1 d . U . . .
H28A H 0.1483 0.4513 0.0442 0.244 Uiso 1 1 d R U . . .
H28B H -0.0172 0.4233 -0.0028 0.244 Uiso 1 1 d 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 C6 1.390(5) . ?
C1 C2 1.410(5) . ?
C1 C21 1.496(5) . ?
C2 C3 1.373(6) . ?
C2 C22 1.502(5) . ?
C3 C4 1.395(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 C7 1.512(5) . ?
C5 O1 1.382(4) . ?
C5 C6 1.390(5) . ?
C6 N1 1.433(5) . ?
C7 C4 1.512(5) 4_575 ?
C7 C19 1.541(9) . ?
C7 C20 1.546(10) . ?
C8 C10 1.333(6) . ?
C8 N1 1.389(5) . ?
C8 H8 0.9500 . ?
C9 N2 1.350(5) . ?
C9 N1 1.364(5) . ?
C9 Rh1 2.039(4) . ?
C10 N2 1.379(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(7) . ?
C11 C18 1.509(7) . ?
C11 Rh1 2.082(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.529(7) . ?
C12 Rh1 2.117(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.525(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.495(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.361(7) . ?
C15 Rh1 2.185(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.502(8) . ?
C16 Rh1 2.224(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.510(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9571 . ?
C19 H19B 0.9475 . ?
C20 H20A 0.9570 . ?
C20 H20B 0.9475 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N2 1.471(5) . ?
C23 C24 1.517(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.508(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C24 1.508(6) 4_575 ?
C25 H25A 0.9684 . ?
C25 H25B 0.9696 . ?
C26 Cl2 1.699(10) . ?
C26 Cl3 1.707(9) . ?
C26 H26 0.9700 . ?
C27 Cl4 1.665(13) . ?
C27 Cl5 1.842(14) . ?
C27 H27 0.9700 . ?
Cl1 Rh1 2.3839(10) . ?
O1 C5 1.382(4) 4_575 ?
Cl6 C28 1.507(17) . ?
Cl6 C28 1.913(15) 3_565 ?
Cl6 H28B 1.7777 . ?
C28 Cl6 1.913(15) 3_565 ?
C28 H28A 0.9855 . ?
C28 H28B 0.9819 . ?

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 117.7(3) . . ?
C6 C1 C21 121.6(3) . . ?
C2 C1 C21 120.6(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C22 120.8(4) . . ?
C1 C2 C22 119.9(4) . . ?
C2 C3 C4 123.7(3) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C5 C4 C3 116.3(3) . . ?
C5 C4 C7 122.5(3) . . ?
C3 C4 C7 121.2(3) . . ?
O1 C5 C4 123.3(3) . . ?
O1 C5 C6 115.4(3) . . ?
C4 C5 C6 121.3(3) . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 N1 119.0(3) . . ?
C1 C6 N1 119.5(3) . . ?
C4 C7 C4 110.1(4) 4_575 . ?
C4 C7 C19 109.2(4) 4_575 . ?
C4 C7 C19 109.2(4) . . ?
C4 C7 C20 108.8(4) 4_575 . ?
C4 C7 C20 108.8(4) . . ?
C19 C7 C20 110.7(7) . . ?
C10 C8 N1 106.5(3) . . ?
C10 C8 H8 126.7 . . ?
N1 C8 H8 126.7 . . ?
N2 C9 N1 103.9(3) . . ?
N2 C9 Rh1 128.5(3) . . ?
N1 C9 Rh1 127.1(3) . . ?
C8 C10 N2 107.2(3) . . ?
C8 C10 H10 126.4 . . ?
N2 C10 H10 126.4 . . ?
C12 C11 C18 125.2(5) . . ?
C12 C11 Rh1 72.2(3) . . ?
C18 C11 Rh1 110.4(3) . . ?
C12 C11 H11 117.4 . . ?
C18 C11 H11 117.4 . . ?
Rh1 C11 H11 87.4 . . ?
C11 C12 C13 125.6(4) . . ?
C11 C12 Rh1 69.4(3) . . ?
C13 C12 Rh1 111.9(4) . . ?
C11 C12 H12 117.2 . . ?
C13 C12 H12 117.2 . . ?
Rh1 C12 H12 88.6 . . ?
C14 C13 C12 112.8(4) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 113.4(5) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 126.7(5) . . ?
C16 C15 Rh1 73.6(3) . . ?
C14 C15 Rh1 106.7(4) . . ?
C16 C15 H15 116.7 . . ?
C14 C15 H15 116.7 . . ?
Rh1 C15 H15 89.7 . . ?
C15 C16 C17 125.1(5) . . ?
C15 C16 Rh1 70.5(3) . . ?
C17 C16 Rh1 110.3(3) . . ?
C15 C16 H16 117.4 . . ?
C17 C16 H16 117.4 . . ?
Rh1 C16 H16 89.2 . . ?
C16 C17 C18 112.7(4) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C11 C18 C17 113.5(5) . . ?
C11 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
C11 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C7 C19 H19A 107.7 . . ?
C7 C19 H19B 109.8 . . ?
H19A C19 H19B 101.0 . . ?
C7 C20 H20A 107.8 . . ?
C7 C20 H20B 109.8 . . ?
H20A C20 H20B 117.4 . . ?
C1 C21 H21A 109.5 . . ?
C1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C24 111.8(4) . . ?
N2 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N2 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 114.9(4) . . ?
C25 C24 H24A 108.5 . . ?
C23 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C23 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 C24 113.9(5) . 4_575 ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 4_575 . ?
C24 C25 H25B 108.3 . . ?
C24 C25 H25B 108.3 4_575 . ?
H25A C25 H25B 107.5 . . ?
Cl2 C26 Cl3 112.1(5) . . ?
Cl2 C26 H26 109.3 . . ?
Cl3 C26 H26 109.2 . . ?
Cl4 C27 Cl5 109.8(8) . . ?
Cl4 C27 H27 110.0 . . ?
Cl5 C27 H27 109.5 . . ?
C9 N1 C8 110.9(3) . . ?
C9 N1 C6 125.1(3) . . ?
C8 N1 C6 123.8(3) . . ?
C9 N2 C10 111.5(3) . . ?
C9 N2 C23 124.2(3) . . ?
C10 N2 C23 124.2(3) . . ?
C5 O1 C5 117.7(4) 4_575 . ?
C9 Rh1 C11 93.44(17) . . ?
C9 Rh1 C12 92.91(16) . . ?
C11 Rh1 C12 38.37(19) . . ?
C9 Rh1 C15 154.69(18) . . ?
C11 Rh1 C15 97.9(2) . . ?
C12 Rh1 C15 82.3(2) . . ?
C9 Rh1 C16 169.36(18) . . ?
C11 Rh1 C16 81.48(19) . . ?
C12 Rh1 C16 88.88(18) . . ?
C15 Rh1 C16 35.95(19) . . ?
C9 Rh1 Cl1 89.64(10) . . ?
C11 Rh1 Cl1 152.22(15) . . ?
C12 Rh1 Cl1 168.91(15) . . ?
C15 Rh1 Cl1 90.75(14) . . ?
C16 Rh1 Cl1 90.60(14) . . ?
C28 Cl6 C28 59.6(9) . 3_565 ?
C28 Cl6 H28B 33.5 . . ?
C28 Cl6 H28B 64.1 3_565 . ?
Cl6 C28 Cl6 120.4(9) . 3_565 ?
Cl6 C28 H28A 120.9 . . ?
Cl6 C28 H28A 106.5 3_565 . ?
Cl6 C28 H28B 88.5 . . ?
Cl6 C28 H28B 89.2 3_565 . ?
H28A C28 H28B 127.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.4(5) . . . . ?
C21 C1 C2 C3 175.8(4) . . . . ?
C6 C1 C2 C22 179.5(4) . . . . ?
C21 C1 C2 C22 -3.3(6) . . . . ?
C1 C2 C3 C4 -1.9(6) . . . . ?
C22 C2 C3 C4 177.2(4) . . . . ?
C2 C3 C4 C5 2.4(6) . . . . ?
C2 C3 C4 C7 -178.2(4) . . . . ?
C3 C4 C5 O1 178.6(4) . . . . ?
C7 C4 C5 O1 -0.7(6) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C7 C4 C5 C6 -179.1(4) . . . . ?
O1 C5 C6 C1 178.0(3) . . . . ?
C4 C5 C6 C1 -3.4(5) . . . . ?
O1 C5 C6 N1 -0.7(5) . . . . ?
C4 C5 C6 N1 177.9(3) . . . . ?
C2 C1 C6 C5 4.0(5) . . . . ?
C21 C1 C6 C5 -173.1(4) . . . . ?
C2 C1 C6 N1 -177.4(3) . . . . ?
C21 C1 C6 N1 5.5(5) . . . . ?
C5 C4 C7 C4 -5.7(7) . . . 4_575 ?
C3 C4 C7 C4 174.9(3) . . . 4_575 ?
C5 C4 C7 C19 -125.6(5) . . . . ?
C3 C4 C7 C19 55.1(6) . . . . ?
C5 C4 C7 C20 113.4(5) . . . . ?
C3 C4 C7 C20 -65.9(6) . . . . ?
N1 C8 C10 N2 0.4(5) . . . . ?
C18 C11 C12 C13 -0.1(8) . . . . ?
Rh1 C11 C12 C13 -102.8(5) . . . . ?
C18 C11 C12 Rh1 102.8(5) . . . . ?
C11 C12 C13 C14 90.7(6) . . . . ?
Rh1 C12 C13 C14 11.0(6) . . . . ?
C12 C13 C14 C15 -34.3(7) . . . . ?
C13 C14 C15 C16 -42.6(7) . . . . ?
C13 C14 C15 Rh1 39.1(5) . . . . ?
C14 C15 C16 C17 -2.6(8) . . . . ?
Rh1 C15 C16 C17 -101.5(5) . . . . ?
C14 C15 C16 Rh1 98.9(5) . . . . ?
C15 C16 C17 C18 93.7(6) . . . . ?
Rh1 C16 C17 C18 13.8(6) . . . . ?
C12 C11 C18 C17 -44.1(7) . . . . ?
Rh1 C11 C18 C17 38.0(6) . . . . ?
C16 C17 C18 C11 -34.1(7) . . . . ?
N2 C23 C24 C25 -54.5(6) . . . . ?
C23 C24 C25 C24 163.4(3) . . . 4_575 ?
N2 C9 N1 C8 -0.7(4) . . . . ?
Rh1 C9 N1 C8 171.1(3) . . . . ?
N2 C9 N1 C6 -176.8(3) . . . . ?
Rh1 C9 N1 C6 -5.0(5) . . . . ?
C10 C8 N1 C9 0.2(4) . . . . ?
C10 C8 N1 C6 176.4(3) . . . . ?
C5 C6 N1 C9 -109.1(4) . . . . ?
C1 C6 N1 C9 72.2(5) . . . . ?
C5 C6 N1 C8 75.3(5) . . . . ?
C1 C6 N1 C8 -103.4(4) . . . . ?
N1 C9 N2 C10 1.0(4) . . . . ?
Rh1 C9 N2 C10 -170.7(3) . . . . ?
N1 C9 N2 C23 -175.0(3) . . . . ?
Rh1 C9 N2 C23 13.3(6) . . . . ?
C8 C10 N2 C9 -0.9(5) . . . . ?
C8 C10 N2 C23 175.1(4) . . . . ?
C24 C23 N2 C9 126.2(4) . . . . ?
C24 C23 N2 C10 -49.3(6) . . . . ?
C4 C5 O1 C5 7.7(7) . . . 4_575 ?
C6 C5 O1 C5 -173.8(2) . . . 4_575 ?
C28 Cl6 C28 Cl6 0.001(1) 3_565 . . 3_565 ?

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
C10 H10 Cl1 0.95 2.72 3.502(4) 139.6 3_665
C25 H25B N2 0.97 2.53 2.974(5) 107.5 4_575
C25 H25B N2 0.97 2.53 2.974(5) 107.5 .
C27 H27 Cl1 0.97 2.65 3.610(8) 170.0 4_565

_refine_diff_density_max         1.367
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.094

_shelxl_version_number           2014/6



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

data_ak3_sqd
_database_code_depnum_ccdc_archive 'CCDC 2120204'
loop_
_audit_author_name
_audit_author_address
'Sabine Foro'
;TU Darmstadt, Germany
Germany
;
_audit_update_record             
;
2021-11-04 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H68 Au3 Cl2 N8 O2, Cl'
_chemical_formula_sum            'C60 H68 Au3 Cl3 N8 O2'
_chemical_formula_weight         1630.47

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.5501(9)
_cell_length_b                   29.479(2)
_cell_length_c                   19.270(1)
_cell_angle_alpha                90
_cell_angle_beta                 107.689(9)
_cell_angle_gamma                90
_cell_volume                     6792.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7518
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.95

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             3152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    6.625
_shelx_estimated_absorpt_T_min   0.299
_shelx_estimated_absorpt_T_max   0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56366
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method       
;
Rotation method data acquisition using omega scans.
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26074
_diffrn_reflns_av_unetI/netI     0.1195
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.614
_diffrn_reflns_theta_max         25.350
_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             12233
_reflns_number_gt                5611
_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_cell_refinement       ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0977P)²] 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         12233
_refine_ls_number_parameters     722
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2071
_refine_ls_wR_factor_gt          0.1810
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.025
_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 0.6307(17) -0.0596(8) 0.7084(16) 0.102(7) Uani 1 1 d . . . . .
C2 C 0.574(2) -0.0762(8) 0.6402(16) 0.110(8) Uani 1 1 d . . . . .
C3 C 0.4649(14) -0.0613(7) 0.6030(12) 0.096(7) Uani 1 1 d . . . . .
H3 H 0.4285 -0.0718 0.5563 0.116 Uiso 1 1 calc R U . . .
C4 C 0.4125(14) -0.0309(5) 0.6361(11) 0.064(5) Uani 1 1 d . . . . .
C5 C 0.3000(15) -0.0116(6) 0.5963(10) 0.073(5) Uani 1 1 d D . . . .
C6 C 0.2436(13) 0.0016(5) 0.6511(10) 0.067(4) Uani 1 1 d . U . . .
C7 C 0.1260(14) 0.0005(6) 0.6382(10) 0.073(5) Uani 1 1 d . . . . .
H7 H 0.0804 -0.0117 0.5948 0.087 Uiso 1 1 calc R U . . .
C8 C 0.0764(15) 0.0176(7) 0.6905(11) 0.075(5) Uani 1 1 d . . . . .
C9 C 0.1415(15) 0.0342(6) 0.7559(11) 0.070(5) Uani 1 1 d . . . . .
C10 C 0.2573(13) 0.0339(5) 0.7704(9) 0.055(4) Uani 1 1 d . . . . .
C11 C 0.3044(12) 0.0176(5) 0.7197(10) 0.057(4) Uani 1 1 d . U . . .
C12 C 0.4661(14) -0.0123(6) 0.7027(10) 0.059(4) Uani 1 1 d . . . . .
C13 C 0.5731(16) -0.0253(7) 0.7383(11) 0.077(5) Uani 1 1 d . . . . .
C14 C 0.6344(18) -0.0197(9) 0.8760(13) 0.109(8) Uani 1 1 d . . . . .
H14 H 0.5983 -0.0453 0.8860 0.130 Uiso 1 1 calc R U . . .
C15 C 0.694(2) 0.0080(9) 0.9247(13) 0.121(9) Uani 1 1 d . . . . .
H15 H 0.7106 0.0058 0.9750 0.145 Uiso 1 1 calc R U . . .
C16 C 0.6899(15) 0.0342(7) 0.8129(11) 0.080(5) Uani 1 1 d . . . . .
C17 C 0.7871(19) 0.0828(8) 0.9180(12) 0.112(7) Uani 1 1 d . U . . .
H17A H 0.8180 0.0968 0.8827 0.135 Uiso 1 1 calc R U . . .
H17B H 0.8495 0.0737 0.9593 0.135 Uiso 1 1 calc R U . . .
C18 C 0.7200(18) 0.1191(7) 0.9441(11) 0.104(6) Uani 1 1 d . U . . .
H18A H 0.7707 0.1431 0.9681 0.124 Uiso 1 1 calc R U . . .
H18B H 0.6898 0.1056 0.9800 0.124 Uiso 1 1 calc R U . . .
C19 C 0.6216(17) 0.1405(7) 0.8823(12) 0.106(7) Uani 1 1 d . . . . .
H19A H 0.6535 0.1603 0.8535 0.127 Uiso 1 1 calc R U . . .
H19B H 0.5829 0.1163 0.8506 0.127 Uiso 1 1 calc R U . . .
C20 C 0.540(2) 0.1663(7) 0.9048(13) 0.115(7) Uani 1 1 d . U . . .
H20A H 0.4894 0.1799 0.8613 0.137 Uiso 1 1 calc R U . . .
H20B H 0.5793 0.1910 0.9350 0.137 Uiso 1 1 calc R U . . .
C21 C 0.4709(15) 0.1447(7) 0.9439(9) 0.093(7) Uani 1 1 d . . . . .
H21A H 0.5166 0.1391 0.9936 0.111 Uiso 1 1 calc R U . . .
H21B H 0.4119 0.1655 0.9456 0.111 Uiso 1 1 calc R U . . .
C22 C 0.4365(18) 0.0620(8) 0.9496(10) 0.094(7) Uani 1 1 d . . . . .
H22 H 0.4771 0.0568 0.9980 0.113 Uiso 1 1 calc R U . . .
C23 C 0.3795(19) 0.0317(8) 0.8992(13) 0.098(7) Uani 1 1 d . . . . .
H23 H 0.3759 0.0007 0.9075 0.117 Uiso 1 1 calc R U . . .
C24 C 0.3529(14) 0.0980(6) 0.8420(9) 0.061(4) Uani 1 1 d . . . . .
C25 C 0.2445(12) 0.1928(6) 0.6888(8) 0.061(5) Uani 1 1 d . . . . .
C26 C 0.2100(16) 0.2400(7) 0.5929(9) 0.090(6) Uani 1 1 d . . . . .
H26 H 0.2120 0.2533 0.5495 0.108 Uiso 1 1 calc R U . . .
C27 C 0.1572(15) 0.2548(7) 0.6375(10) 0.088(6) Uani 1 1 d . . . . .
H27 H 0.1117 0.2803 0.6305 0.105 Uiso 1 1 calc R U . . .
C28 C 0.1355(11) 0.2290(5) 0.7562(9) 0.055(4) Uani 1 1 d . . . . .
C29 C 0.0389(15) 0.2045(6) 0.7504(9) 0.071(5) Uani 1 1 d . . . . .
C30 C 0.0071(16) 0.2040(5) 0.8130(11) 0.077(5) Uani 1 1 d D . . . .
C31 C 0.0602(14) 0.2294(5) 0.8745(9) 0.066(5) Uani 1 1 d . . . . .
H31 H 0.0325 0.2289 0.9141 0.079 Uiso 1 1 calc R U . . .
C32 C 0.1530(13) 0.2551(5) 0.8779(9) 0.061(4) Uani 1 1 d . . . . .
C33 C 0.1893(11) 0.2546(5) 0.8169(8) 0.045(4) Uani 1 1 d . . . . .
C34 C 0.3396(14) 0.3037(6) 0.8703(10) 0.071(5) Uani 1 1 d . . . . .
C35 C 0.3085(12) 0.3070(5) 0.9316(9) 0.055(4) Uani 1 1 d . . . . .
C36 C 0.2108(14) 0.2825(5) 0.9434(9) 0.063(5) Uani 1 1 d . . . . .
C37 C 0.3750(14) 0.3371(6) 0.9828(10) 0.076(5) Uani 1 1 d . . . . .
H37 H 0.3565 0.3407 1.0257 0.091 Uiso 1 1 calc R U . . .
C38 C 0.4635(14) 0.3618(5) 0.9773(10) 0.063(5) Uani 1 1 d . . . . .
C39 C 0.4900(13) 0.3580(6) 0.9129(11) 0.072(5) Uani 1 1 d . . . . .
C40 C 0.4282(12) 0.3295(6) 0.8583(10) 0.066(5) Uani 1 1 d . . . . .
C41 C 0.5405(15) 0.3001(6) 0.7836(11) 0.082(6) Uani 1 1 d . . . . .
C42 C 0.380(2) 0.3298(9) 0.7186(12) 0.059(6) Uani 0.594(15) 1 d D U P A 1
H42 H 0.3081 0.3417 0.7074 0.071 Uiso 0.594(15) 1 calc R U P A 1
C42' C 0.384(3) 0.3503(13) 0.7328(17) 0.059(6) Uani 0.406(15) 1 d D U P A 2
H42' H 0.3210 0.3684 0.7245 0.071 Uiso 0.406(15) 1 calc R U P A 2
C43 C 0.426(2) 0.3162(10) 0.6683(15) 0.076(8) Uani 0.594(15) 1 d D U P A 1
H43 H 0.3977 0.3162 0.6177 0.091 Uiso 0.594(15) 1 calc R U P A 1
C43' C 0.453(3) 0.3375(13) 0.694(2) 0.076(8) Uani 0.406(15) 1 d D U P A 2
H43' H 0.4490 0.3537 0.6521 0.091 Uiso 0.406(15) 1 calc R U P A 2
C44 C 0.5990(18) 0.2791(7) 0.6736(12) 0.107(7) Uani 1 1 d D U . . .
H44A H 0.6691 0.2696 0.7081 0.129 Uiso 1 1 calc R U . A 1
H44B H 0.6153 0.2995 0.6386 0.129 Uiso 1 1 calc R U . A 1
C45 C 0.535(3) 0.2385(11) 0.6352(17) 0.115(9) Uani 0.594(15) 1 d D U P A 1
H45A H 0.5748 0.2269 0.6030 0.139 Uiso 0.594(15) 1 calc R U P A 1
H45B H 0.4633 0.2495 0.6044 0.139 Uiso 0.594(15) 1 calc R U P A 1
C45' C 0.616(3) 0.2290(11) 0.687(3) 0.115(9) Uani 0.406(15) 1 d D U P A 2
H45C H 0.6670 0.2253 0.7358 0.139 Uiso 0.406(15) 1 calc R U P A 2
H45D H 0.6533 0.2176 0.6536 0.139 Uiso 0.406(15) 1 calc R U P A 2
C46 C 0.5103(16) 0.1960(8) 0.6808(10) 0.105(6) Uani 1 1 d D U . . .
H46A H 0.5820 0.1843 0.7103 0.126 Uiso 1 1 calc R U . A 1
H46B H 0.4725 0.2077 0.7141 0.126 Uiso 1 1 calc R U . A 1
C47 C 0.447(2) 0.1586(9) 0.6435(18) 0.089(8) Uani 0.594(15) 1 d D U P A 1
H47A H 0.4382 0.1366 0.6788 0.107 Uiso 0.594(15) 1 calc R U P A 1
H47B H 0.4868 0.1440 0.6138 0.107 Uiso 0.594(15) 1 calc R U P A 1
C47' C 0.449(3) 0.1896(16) 0.6058(16) 0.089(8) Uani 0.406(15) 1 d D U P A 2
H47C H 0.4883 0.1683 0.5841 0.107 Uiso 0.406(15) 1 calc R U P A 2
H47D H 0.4436 0.2182 0.5802 0.107 Uiso 0.406(15) 1 calc R U P A 2
C48 C 0.3360(15) 0.1724(7) 0.5971(9) 0.084(6) Uani 1 1 d D . . . .
H48A H 0.3472 0.1881 0.5556 0.101 Uiso 1 1 calc R U . A 1
H48B H 0.2952 0.1449 0.5784 0.101 Uiso 1 1 calc R U . A 1
C49 C 0.7531(18) -0.0713(9) 0.7551(16) 0.153(11) Uani 1 1 d . . . . .
H49A H 0.7790 -0.0491 0.7928 0.229 Uiso 1 1 calc R U . . .
H49B H 0.8008 -0.0712 0.7244 0.229 Uiso 1 1 calc R U . . .
H49C H 0.7545 -0.1008 0.7765 0.229 Uiso 1 1 calc R U . . .
C50 C 0.6265(19) -0.1111(8) 0.5999(16) 0.160(12) Uani 1 1 d . . . . .
H50A H 0.5713 -0.1208 0.5560 0.240 Uiso 1 1 calc R U . . .
H50B H 0.6529 -0.1368 0.6309 0.240 Uiso 1 1 calc R U . . .
H50C H 0.6879 -0.0972 0.5881 0.240 Uiso 1 1 calc R U . . .
C51 C 0.231(3) -0.0422(10) 0.5301(16) 0.084(9) Uani 0.594(15) 1 d D U P A 1
H51A H 0.2533 -0.0353 0.4878 0.126 Uiso 0.594(15) 1 calc R U P A 1
H51B H 0.1526 -0.0362 0.5200 0.126 Uiso 0.594(15) 1 calc R U P A 1
H51C H 0.2456 -0.0736 0.5425 0.126 Uiso 0.594(15) 1 calc R U P A 1
C51' C 0.224(4) -0.0542(13) 0.562(3) 0.084(9) Uani 0.406(15) 1 d D U P A 2
H51D H 0.2357 -0.0624 0.5171 0.126 Uiso 0.406(15) 1 calc R U P A 2
H51E H 0.1465 -0.0465 0.5538 0.126 Uiso 0.406(15) 1 calc R U P A 2
H51F H 0.2432 -0.0792 0.5956 0.126 Uiso 0.406(15) 1 calc R U P A 2
C52 C 0.303(3) 0.0301(10) 0.548(2) 0.085(9) Uani 0.594(15) 1 d D U P A 1
H52A H 0.3072 0.0200 0.5016 0.127 Uiso 0.594(15) 1 calc R U P A 1
H52B H 0.3679 0.0482 0.5714 0.127 Uiso 0.594(15) 1 calc R U P A 1
H52C H 0.2369 0.0479 0.5415 0.127 Uiso 0.594(15) 1 calc R U P A 1
C52' C 0.334(5) 0.0350(14) 0.570(3) 0.085(9) Uani 0.406(15) 1 d D U P A 2
H52D H 0.3867 0.0299 0.5437 0.127 Uiso 0.406(15) 1 calc R U P A 2
H52E H 0.3681 0.0538 0.6117 0.127 Uiso 0.406(15) 1 calc R U P A 2
H52F H 0.2690 0.0498 0.5391 0.127 Uiso 0.406(15) 1 calc R U P A 2
C53 C -0.0512(14) 0.0163(6) 0.6729(10) 0.080(5) Uani 1 1 d . . . . .
H53A H -0.0826 -0.0021 0.6305 0.120 Uiso 1 1 calc R U . . .
H53B H -0.0806 0.0465 0.6637 0.120 Uiso 1 1 calc R U . . .
H53C H -0.0704 0.0036 0.7134 0.120 Uiso 1 1 calc R U . . .
C54 C 0.0924(15) 0.0537(7) 0.8125(11) 0.101(7) Uani 1 1 d . . . . .
H54A H 0.1498 0.0558 0.8585 0.152 Uiso 1 1 calc R U . . .
H54B H 0.0338 0.0342 0.8173 0.152 Uiso 1 1 calc R U . . .
H54C H 0.0625 0.0833 0.7975 0.152 Uiso 1 1 calc R U . . .
C55 C -0.0166(14) 0.1763(7) 0.6854(11) 0.102(7) Uani 1 1 d . . . . .
H55A H 0.0201 0.1808 0.6489 0.153 Uiso 1 1 calc R U . . .
H55B H -0.0937 0.1850 0.6663 0.153 Uiso 1 1 calc R U . . .
H55C H -0.0121 0.1449 0.6992 0.153 Uiso 1 1 calc R U . . .
C56 C -0.082(2) 0.1677(9) 0.8253(17) 0.066(8) Uani 0.594(15) 1 d D U P A 1
H56A H -0.0991 0.1750 0.8692 0.099 Uiso 0.594(15) 1 calc R U P A 1
H56B H -0.0499 0.1378 0.8295 0.099 Uiso 0.594(15) 1 calc R U P A 1
H56C H -0.1487 0.1686 0.7847 0.099 Uiso 0.594(15) 1 calc R U P A 1
C56' C -0.115(2) 0.1828(15) 0.802(3) 0.066(8) Uani 0.406(15) 1 d D U P A 2
H56D H -0.1240 0.1764 0.8491 0.099 Uiso 0.406(15) 1 calc R U P A 2
H56E H -0.1232 0.1553 0.7745 0.099 Uiso 0.406(15) 1 calc R U P A 2
H56F H -0.1713 0.2042 0.7768 0.099 Uiso 0.406(15) 1 calc R U P A 2
C57 C 0.1264(13) 0.3163(6) 0.9563(10) 0.090(6) Uani 1 1 d . . . . .
H57A H 0.0562 0.3013 0.9501 0.134 Uiso 1 1 calc R U . . .
H57B H 0.1160 0.3408 0.9220 0.134 Uiso 1 1 calc R U . . .
H57C H 0.1539 0.3282 1.0049 0.134 Uiso 1 1 calc R U . . .
C58 C 0.2509(19) 0.2500(7) 1.0097(10) 0.106(7) Uani 1 1 d . . . . .
H58A H 0.1877 0.2343 1.0164 0.159 Uiso 1 1 calc R U . . .
H58B H 0.2873 0.2672 1.0526 0.159 Uiso 1 1 calc R U . . .
H58C H 0.3026 0.2284 1.0009 0.159 Uiso 1 1 calc R U . . .
C59 C 0.5267(14) 0.3947(6) 1.0387(10) 0.089(6) Uani 1 1 d . . . . .
H59A H 0.5285 0.4244 1.0186 0.134 Uiso 1 1 calc R U . . .
H59B H 0.6018 0.3841 1.0603 0.134 Uiso 1 1 calc R U . . .
H59C H 0.4890 0.3961 1.0751 0.134 Uiso 1 1 calc R U . . .
C60 C 0.5810(15) 0.3854(5) 0.8981(12) 0.096(7) Uani 1 1 d . . . . .
H60A H 0.5600 0.3931 0.8473 0.145 Uiso 1 1 calc R U . . .
H60B H 0.6489 0.3681 0.9108 0.145 Uiso 1 1 calc R U . . .
H60C H 0.5925 0.4127 0.9266 0.145 Uiso 1 1 calc R U . . .
O1 O 0.4201(8) 0.0179(3) 0.7381(6) 0.062(3) Uani 1 1 d . . . . .
O2 O 0.2830(9) 0.2749(3) 0.8130(6) 0.061(3) Uani 1 1 d . . . . .
N1 N 0.3286(11) 0.0524(4) 0.8350(8) 0.060(4) Uani 1 1 d . . . . .
N2 N 0.4202(12) 0.1022(5) 0.9122(7) 0.069(4) Uani 1 1 d . . . . .
N3 N 0.6323(11) -0.0058(6) 0.8073(10) 0.083(5) Uani 1 1 d . . . . .
N4 N 0.7275(14) 0.0419(7) 0.8850(10) 0.108(6) Uani 1 1 d . . . . .
N5 N 0.5277(13) 0.3025(6) 0.7124(9) 0.090(5) Uani 1 1 d D U . . .
N6 N 0.4517(11) 0.3240(5) 0.7914(8) 0.076(4) Uani 1 1 d D . . . .
N7 N 0.2617(11) 0.2006(6) 0.6237(7) 0.074(4) Uani 1 1 d . . . . .
N8 N 0.1802(10) 0.2265(4) 0.6956(6) 0.053(3) Uani 1 1 d . . . . .
Cl1 Cl 0.7129(4) 0.10780(15) 0.6283(2) 0.0778(13) Uani 1 1 d . . . . .
Cl2 Cl 0.8199(4) 0.24557(19) 0.9454(3) 0.0925(16) Uani 1 1 d . . . . .
Cl3 Cl 0.1250(7) 0.4064(3) 0.6268(4) 0.168(3) Uani 1 1 d . . . . .
Au1 Au 0.70225(5) 0.06963(2) 0.72913(4) 0.0711(3) Uani 1 1 d . . . . .
Au2 Au 0.66920(6) 0.27446(2) 0.86013(4) 0.0735(3) Uani 1 1 d . . . . .
Au3 Au 0.30037(5) 0.14433(2) 0.76413(3) 0.0591(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 1.38(3) . ?
C1 C13 1.46(3) . ?
C1 C49 1.56(3) . ?
C2 C3 1.41(3) . ?
C2 C50 1.55(3) . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C12 1.37(2) . ?
C4 C5 1.50(2) . ?
C5 C6 1.49(2) . ?
C5 C52 1.55(3) . ?
C5 C52' 1.57(3) . ?
C5 C51 1.59(2) . ?
C5 C51' 1.59(3) . ?
C6 C11 1.39(2) . ?
C6 C7 1.42(2) . ?
C7 C8 1.43(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.37(2) . ?
C8 C53 1.53(2) . ?
C9 C10 1.39(2) . ?
C9 C54 1.52(2) . ?
C10 C11 1.37(2) . ?
C10 N1 1.405(19) . ?
C11 O1 1.386(16) . ?
C12 O1 1.354(17) . ?
C12 C13 1.36(2) . ?
C13 N3 1.43(2) . ?
C14 C15 1.30(3) . ?
C14 N3 1.38(2) . ?
C14 H14 0.9300 . ?
C15 N4 1.40(2) . ?
C15 H15 0.9300 . ?
C16 N4 1.34(2) . ?
C16 N3 1.37(2) . ?
C16 Au1 1.969(18) . ?
C17 N4 1.46(2) . ?
C17 C18 1.54(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.57(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.45(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.46(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N2 1.45(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.35(2) . ?
C22 N2 1.37(2) . ?
C22 H22 0.9300 . ?
C23 N1 1.35(2) . ?
C23 H23 0.9300 . ?
C24 N2 1.365(19) . ?
C24 N1 1.375(18) . ?
C24 Au3 1.988(16) . ?
C25 N8 1.312(17) . ?
C25 N7 1.357(17) . ?
C25 Au3 2.005(17) . ?
C26 C27 1.31(2) . ?
C26 N7 1.37(2) . ?
C26 H26 0.9300 . ?
C27 N8 1.354(19) . ?
C27 H27 0.9300 . ?
C28 C33 1.381(19) . ?
C28 C29 1.39(2) . ?
C28 N8 1.443(18) . ?
C29 C30 1.38(2) . ?
C29 C55 1.49(2) . ?
C30 C31 1.39(2) . ?
C30 C56' 1.61(3) . ?
C30 C56 1.61(2) . ?
C31 C32 1.37(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.384(19) . ?
C32 C36 1.49(2) . ?
C33 O2 1.342(15) . ?
C34 C35 1.36(2) . ?
C34 O2 1.401(19) . ?
C34 C40 1.42(2) . ?
C35 C37 1.40(2) . ?
C35 C36 1.498(19) . ?
C36 C57 1.53(2) . ?
C36 C58 1.55(2) . ?
C37 C38 1.36(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.38(2) . ?
C38 C59 1.55(2) . ?
C39 C40 1.39(2) . ?
C39 C60 1.50(2) . ?
C40 N6 1.41(2) . ?
C41 N5 1.33(2) . ?
C41 N6 1.37(2) . ?
C41 Au2 1.98(2) . ?
C42 C43 1.34(3) . ?
C42 N6 1.43(2) . ?
C42 H42 0.9300 . ?
C42' C43' 1.35(3) . ?
C42' N6 1.42(2) . ?
C42' H42' 0.9300 . ?
C43 N5 1.36(2) . ?
C43 H43 0.9300 . ?
C43' N5 1.37(2) . ?
C43' N6 1.92(4) . ?
C43' H43' 0.9300 . ?
C44 N5 1.50(2) . ?
C44 C45 1.50(3) . ?
C44 C45' 1.50(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.61(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45' C46 1.61(3) . ?
C45' H45C 0.9700 . ?
C45' H45D 0.9700 . ?
C46 C47 1.42(3) . ?
C46 C47' 1.43(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.46(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47' C48 1.46(3) . ?
C47' H47C 0.9700 . ?
C47' H47D 0.9700 . ?
C48 N7 1.45(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51' H51D 0.9600 . ?
C51' H51E 0.9600 . ?
C51' H51F 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52' H52D 0.9600 . ?
C52' H52E 0.9600 . ?
C52' H52F 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56' H56D 0.9600 . ?
C56' H56E 0.9600 . ?
C56' H56F 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
Cl1 Au1 2.284(4) . ?
Cl2 Au2 2.262(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C13 116(2) . . ?
C2 C1 C49 127(2) . . ?
C13 C1 C49 116(2) . . ?
C1 C2 C3 121(2) . . ?
C1 C2 C50 122(2) . . ?
C3 C2 C50 117(2) . . ?
C4 C3 C2 120(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C12 C4 C3 121.8(17) . . ?
C12 C4 C5 116.5(14) . . ?
C3 C4 C5 121.2(18) . . ?
C4 C5 C6 108.3(15) . . ?
C4 C5 C52 115(2) . . ?
C6 C5 C52 109(2) . . ?
C4 C5 C52' 101(3) . . ?
C6 C5 C52' 104(3) . . ?
C4 C5 C51 113.2(17) . . ?
C6 C5 C51 117.2(18) . . ?
C52 C5 C51 94(2) . . ?
C4 C5 C51' 105(2) . . ?
C6 C5 C51' 98(2) . . ?
C52' C5 C51' 138(3) . . ?
C11 C6 C7 114.5(15) . . ?
C11 C6 C5 121.2(14) . . ?
C7 C6 C5 124.2(17) . . ?
C6 C7 C8 121.4(17) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 120.7(16) . . ?
C9 C8 C53 120.3(17) . . ?
C7 C8 C53 119.0(17) . . ?
C8 C9 C10 118.4(17) . . ?
C8 C9 C54 122.6(16) . . ?
C10 C9 C54 119.0(18) . . ?
C11 C10 C9 120.5(16) . . ?
C11 C10 N1 118.1(14) . . ?
C9 C10 N1 121.2(16) . . ?
C10 C11 O1 117.3(15) . . ?
C10 C11 C6 124.3(14) . . ?
O1 C11 C6 118.4(14) . . ?
O1 C12 C13 115.9(17) . . ?
O1 C12 C4 124.9(15) . . ?
C13 C12 C4 119.2(16) . . ?
C12 C13 N3 120.6(18) . . ?
C12 C13 C1 121.7(19) . . ?
N3 C13 C1 118(2) . . ?
C15 C14 N3 110(2) . . ?
C15 C14 H14 124.8 . . ?
N3 C14 H14 124.8 . . ?
C14 C15 N4 105(2) . . ?
C14 C15 H15 127.5 . . ?
N4 C15 H15 127.5 . . ?
N4 C16 N3 103.9(17) . . ?
N4 C16 Au1 131.9(16) . . ?
N3 C16 Au1 124.2(15) . . ?
N4 C17 C18 117.3(18) . . ?
N4 C17 H17A 108.0 . . ?
C18 C17 H17A 108.0 . . ?
N4 C17 H17B 108.0 . . ?
C18 C17 H17B 108.0 . . ?
H17A C17 H17B 107.2 . . ?
C17 C18 C19 114.5(18) . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 117(2) . . ?
C20 C19 H19A 108.1 . . ?
C18 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C18 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C19 C20 C21 120.9(19) . . ?
C19 C20 H20A 107.1 . . ?
C21 C20 H20A 107.1 . . ?
C19 C20 H20B 107.1 . . ?
C21 C20 H20B 107.1 . . ?
H20A C20 H20B 106.8 . . ?
N2 C21 C20 114.3(15) . . ?
N2 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
N2 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 N2 103.4(17) . . ?
C23 C22 H22 128.3 . . ?
N2 C22 H22 128.3 . . ?
C22 C23 N1 110.9(19) . . ?
C22 C23 H23 124.5 . . ?
N1 C23 H23 124.5 . . ?
N2 C24 N1 103.7(14) . . ?
N2 C24 Au3 130.5(13) . . ?
N1 C24 Au3 125.8(13) . . ?
N8 C25 N7 103.8(14) . . ?
N8 C25 Au3 123.9(11) . . ?
N7 C25 Au3 132.3(12) . . ?
C27 C26 N7 105.3(16) . . ?
C27 C26 H26 127.4 . . ?
N7 C26 H26 127.4 . . ?
C26 C27 N8 108.4(16) . . ?
C26 C27 H27 125.8 . . ?
N8 C27 H27 125.8 . . ?
C33 C28 C29 122.9(14) . . ?
C33 C28 N8 120.2(12) . . ?
C29 C28 N8 116.9(14) . . ?
C30 C29 C28 114.3(16) . . ?
C30 C29 C55 123.0(16) . . ?
C28 C29 C55 122.3(15) . . ?
C29 C30 C31 123.3(15) . . ?
C29 C30 C56' 114(2) . . ?
C31 C30 C56' 121(2) . . ?
C29 C30 C56 122.1(19) . . ?
C31 C30 C56 113.9(18) . . ?
C32 C31 C30 121.1(15) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 116.5(15) . . ?
C31 C32 C36 121.8(14) . . ?
C33 C32 C36 121.7(13) . . ?
O2 C33 C28 114.1(12) . . ?
O2 C33 C32 124.1(14) . . ?
C28 C33 C32 121.5(13) . . ?
C35 C34 O2 121.3(15) . . ?
C35 C34 C40 123.2(18) . . ?
O2 C34 C40 115.5(15) . . ?
C34 C35 C37 113.1(16) . . ?
C34 C35 C36 124.2(15) . . ?
C37 C35 C36 122.6(14) . . ?
C32 C36 C35 110.0(12) . . ?
C32 C36 C57 108.0(15) . . ?
C35 C36 C57 110.5(13) . . ?
C32 C36 C58 108.3(13) . . ?
C35 C36 C58 110.3(15) . . ?
C57 C36 C58 109.7(14) . . ?
C38 C37 C35 127.6(18) . . ?
C38 C37 H37 116.2 . . ?
C35 C37 H37 116.2 . . ?
C37 C38 C39 117.0(17) . . ?
C37 C38 C59 121.0(16) . . ?
C39 C38 C59 121.9(15) . . ?
C38 C39 C40 119.9(15) . . ?
C38 C39 C60 122.3(17) . . ?
C40 C39 C60 117.7(17) . . ?
C39 C40 N6 122.5(14) . . ?
C39 C40 C34 119.1(16) . . ?
N6 C40 C34 118.4(16) . . ?
N5 C41 N6 103.8(17) . . ?
N5 C41 Au2 127.1(15) . . ?
N6 C41 Au2 128.7(15) . . ?
C43 C42 N6 113(2) . . ?
C43 C42 H42 123.4 . . ?
N6 C42 H42 123.4 . . ?
C43' C42' N6 88(3) . . ?
C43' C42' H42' 136.1 . . ?
N6 C42' H42' 136.1 . . ?
C42 C43 N5 100(2) . . ?
C42 C43 H43 130.2 . . ?
N5 C43 H43 130.2 . . ?
C42' C43' N5 125(3) . . ?
C42' C43' N6 47.6(17) . . ?
N5 C43' N6 79(2) . . ?
C42' C43' H43' 117.5 . . ?
N5 C43' H43' 117.5 . . ?
N6 C43' H43' 160.7 . . ?
N5 C44 C45 108(2) . . ?
N5 C44 C45' 116(3) . . ?
N5 C44 H44A 110.2 . . ?
C45 C44 H44A 110.2 . . ?
N5 C44 H44B 110.2 . . ?
C45 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C44 C45 C46 121(2) . . ?
C44 C45 H45A 107.1 . . ?
C46 C45 H45A 107.1 . . ?
C44 C45 H45B 107.1 . . ?
C46 C45 H45B 107.1 . . ?
H45A C45 H45B 106.8 . . ?
C44 C45' C46 121(2) . . ?
C44 C45' H45C 107.1 . . ?
C46 C45' H45C 107.1 . . ?
C44 C45' H45D 107.1 . . ?
C46 C45' H45D 107.1 . . ?
H45C C45' H45D 106.8 . . ?
C47 C46 C45 120(2) . . ?
C47' C46 C45' 110(3) . . ?
C47 C46 H46A 107.3 . . ?
C45 C46 H46A 107.3 . . ?
C47 C46 H46B 107.3 . . ?
C45 C46 H46B 107.3 . . ?
H46A C46 H46B 106.9 . . ?
C46 C47 C48 112(2) . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C46 C47' C48 112(2) . . ?
C46 C47' H47C 109.3 . . ?
C48 C47' H47C 109.3 . . ?
C46 C47' H47D 109.3 . . ?
C48 C47' H47D 109.3 . . ?
H47C C47' H47D 108.0 . . ?
N7 C48 C47' 118(2) . . ?
N7 C48 C47 122.4(19) . . ?
N7 C48 H48A 106.7 . . ?
C47 C48 H48A 106.7 . . ?
N7 C48 H48B 106.7 . . ?
C47 C48 H48B 106.7 . . ?
H48A C48 H48B 106.6 . . ?
C1 C49 H49A 109.5 . . ?
C1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C2 C50 H50A 109.5 . . ?
C2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C5 C51 H51A 109.5 . . ?
C5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C5 C51' H51D 109.5 . . ?
C5 C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C5 C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C5 C52 H52A 109.5 . . ?
C5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C5 C52' H52D 109.5 . . ?
C5 C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C5 C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C8 C53 H53A 109.5 . . ?
C8 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C8 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C9 C54 H54A 109.5 . . ?
C9 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C9 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C29 C55 H55A 109.5 . . ?
C29 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C29 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C30 C56 H56A 109.5 . . ?
C30 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C30 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C30 C56' H56D 109.5 . . ?
C30 C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C30 C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C36 C57 H57A 109.5 . . ?
C36 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C36 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C36 C58 H58A 109.5 . . ?
C36 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C36 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C38 C59 H59A 109.5 . . ?
C38 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C38 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C39 C60 H60A 109.5 . . ?
C39 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C39 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C12 O1 C11 116.1(12) . . ?
C33 O2 C34 118.0(12) . . ?
C23 N1 C24 108.9(17) . . ?
C23 N1 C10 129.1(16) . . ?
C24 N1 C10 121.9(14) . . ?
C24 N2 C22 113.1(15) . . ?
C24 N2 C21 123.7(14) . . ?
C22 N2 C21 123.2(16) . . ?
C16 N3 C14 108.9(19) . . ?
C16 N3 C13 122.2(16) . . ?
C14 N3 C13 128.7(18) . . ?
C16 N4 C15 112(2) . . ?
C16 N4 C17 124.2(18) . . ?
C15 N4 C17 124(2) . . ?
C41 N5 C43 117.1(19) . . ?
C41 N5 C43' 99(2) . . ?
C41 N5 C44 125.9(18) . . ?
C43 N5 C44 114(2) . . ?
C43' N5 C44 133(2) . . ?
C41 N6 C40 124.2(16) . . ?
C41 N6 C42' 120(2) . . ?
C40 N6 C42' 115.1(19) . . ?
C41 N6 C42 104.2(17) . . ?
C40 N6 C42 129.6(16) . . ?
C41 N6 C43' 75.5(13) . . ?
C40 N6 C43' 158.5(16) . . ?
C42' N6 C43' 44.7(14) . . ?
C25 N7 C26 111.0(13) . . ?
C25 N7 C48 121.9(15) . . ?
C26 N7 C48 126.9(14) . . ?
C25 N8 C27 111.5(13) . . ?
C25 N8 C28 121.4(13) . . ?
C27 N8 C28 126.9(13) . . ?
C16 Au1 Cl1 177.2(6) . . ?
C41 Au2 Cl2 178.2(5) . . ?
C24 Au3 C25 177.3(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 C1 C2 C3 -2(3) . . . . ?
C49 C1 C2 C3 -177(2) . . . . ?
C13 C1 C2 C50 177.0(18) . . . . ?
C49 C1 C2 C50 1(4) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C50 C2 C3 C4 179.0(18) . . . . ?
C2 C3 C4 C12 4(3) . . . . ?
C2 C3 C4 C5 175.5(17) . . . . ?
C12 C4 C5 C6 -34(2) . . . . ?
C3 C4 C5 C6 154.3(15) . . . . ?
C12 C4 C5 C52 88(2) . . . . ?
C3 C4 C5 C52 -84(3) . . . . ?
C12 C4 C5 C52' 74(3) . . . . ?
C3 C4 C5 C52' -97(3) . . . . ?
C12 C4 C5 C51 -165.8(18) . . . . ?
C3 C4 C5 C51 23(3) . . . . ?
C12 C4 C5 C51' -138(2) . . . . ?
C3 C4 C5 C51' 50(3) . . . . ?
C4 C5 C6 C11 33(2) . . . . ?
C52 C5 C6 C11 -92(2) . . . . ?
C52' C5 C6 C11 -73(3) . . . . ?
C51 C5 C6 C11 163(2) . . . . ?
C51' C5 C6 C11 142(2) . . . . ?
C4 C5 C6 C7 -148.8(15) . . . . ?
C52 C5 C6 C7 86(2) . . . . ?
C52' C5 C6 C7 105(3) . . . . ?
C51 C5 C6 C7 -19(3) . . . . ?
C51' C5 C6 C7 -40(3) . . . . ?
C11 C6 C7 C8 4(2) . . . . ?
C5 C6 C7 C8 -173.9(16) . . . . ?
C6 C7 C8 C9 -2(3) . . . . ?
C6 C7 C8 C53 178.9(15) . . . . ?
C7 C8 C9 C10 0(3) . . . . ?
C53 C8 C9 C10 178.6(14) . . . . ?
C7 C8 C9 C54 178.8(15) . . . . ?
C53 C8 C9 C54 -2(3) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C54 C9 C10 C11 -178.4(15) . . . . ?
C8 C9 C10 N1 176.9(15) . . . . ?
C54 C9 C10 N1 -2(2) . . . . ?
C9 C10 C11 O1 -179.4(13) . . . . ?
N1 C10 C11 O1 4(2) . . . . ?
C9 C10 C11 C6 2(2) . . . . ?
N1 C10 C11 C6 -174.8(15) . . . . ?
C7 C6 C11 C10 -4(2) . . . . ?
C5 C6 C11 C10 174.2(15) . . . . ?
C7 C6 C11 O1 177.2(13) . . . . ?
C5 C6 C11 O1 -5(2) . . . . ?
C3 C4 C12 O1 179.5(15) . . . . ?
C5 C4 C12 O1 8(2) . . . . ?
C3 C4 C12 C13 -2(3) . . . . ?
C5 C4 C12 C13 -173.6(15) . . . . ?
O1 C12 C13 N3 -3(2) . . . . ?
C4 C12 C13 N3 178.6(15) . . . . ?
O1 C12 C13 C1 176.5(16) . . . . ?
C4 C12 C13 C1 -2(3) . . . . ?
C2 C1 C13 C12 4(3) . . . . ?
C49 C1 C13 C12 -179.9(18) . . . . ?
C2 C1 C13 N3 -176.8(18) . . . . ?
C49 C1 C13 N3 -1(3) . . . . ?
N3 C14 C15 N4 2(3) . . . . ?
N4 C17 C18 C19 -63(2) . . . . ?
C17 C18 C19 C20 165.5(19) . . . . ?
C18 C19 C20 C21 -63(3) . . . . ?
C19 C20 C21 N2 -47(3) . . . . ?
N2 C22 C23 N1 -2(2) . . . . ?
N7 C26 C27 N8 3(2) . . . . ?
C33 C28 C29 C30 -6(2) . . . . ?
N8 C28 C29 C30 173.1(15) . . . . ?
C33 C28 C29 C55 -178.6(16) . . . . ?
N8 C28 C29 C55 1(2) . . . . ?
C28 C29 C30 C31 6(3) . . . . ?
C55 C29 C30 C31 178.4(18) . . . . ?
C28 C29 C30 C56' 170(2) . . . . ?
C55 C29 C30 C56' -17(3) . . . . ?
C28 C29 C30 C56 -163.6(19) . . . . ?
C55 C29 C30 C56 9(3) . . . . ?
C29 C30 C31 C32 -3(3) . . . . ?
C56' C30 C31 C32 -167(2) . . . . ?
C56 C30 C31 C32 166.9(18) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C30 C31 C32 C36 179.9(16) . . . . ?
C29 C28 C33 O2 178.4(14) . . . . ?
N8 C28 C33 O2 -1(2) . . . . ?
C29 C28 C33 C32 4(2) . . . . ?
N8 C28 C33 C32 -175.4(14) . . . . ?
C31 C32 C33 O2 -174.8(14) . . . . ?
C36 C32 C33 O2 6(2) . . . . ?
C31 C32 C33 C28 -1(2) . . . . ?
C36 C32 C33 C28 179.9(15) . . . . ?
O2 C34 C35 C37 179.7(14) . . . . ?
C40 C34 C35 C37 -2(2) . . . . ?
O2 C34 C35 C36 -2(2) . . . . ?
C40 C34 C35 C36 175.7(16) . . . . ?
C31 C32 C36 C35 -179.8(15) . . . . ?
C33 C32 C36 C35 -1(2) . . . . ?
C31 C32 C36 C57 -59(2) . . . . ?
C33 C32 C36 C57 120.1(16) . . . . ?
C31 C32 C36 C58 60(2) . . . . ?
C33 C32 C36 C58 -121.2(17) . . . . ?
C34 C35 C36 C32 -1(2) . . . . ?
C37 C35 C36 C32 176.8(15) . . . . ?
C34 C35 C36 C57 -120.2(17) . . . . ?
C37 C35 C36 C57 58(2) . . . . ?
C34 C35 C36 C58 118.4(17) . . . . ?
C37 C35 C36 C58 -63.8(19) . . . . ?
C34 C35 C37 C38 0(2) . . . . ?
C36 C35 C37 C38 -178.5(16) . . . . ?
C35 C37 C38 C39 2(3) . . . . ?
C35 C37 C38 C59 178.4(15) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
C59 C38 C39 C40 -177.2(15) . . . . ?
C37 C38 C39 C60 176.2(16) . . . . ?
C59 C38 C39 C60 0(3) . . . . ?
C38 C39 C40 N6 -179.6(16) . . . . ?
C60 C39 C40 N6 3(3) . . . . ?
C38 C39 C40 C34 -2(3) . . . . ?
C60 C39 C40 C34 -178.8(15) . . . . ?
C35 C34 C40 C39 3(3) . . . . ?
O2 C34 C40 C39 -178.5(14) . . . . ?
C35 C34 C40 N6 -178.5(15) . . . . ?
O2 C34 C40 N6 0(2) . . . . ?
N6 C42 C43 N5 0(3) . . . . ?
N6 C42' C43' N5 15(5) . . . . ?
N5 C44 C45 C46 -68(3) . . . . ?
N5 C44 C45' C46 49(5) . . . . ?
C44 C45 C46 C47 178(3) . . . . ?
C44 C45' C46 C47' 74(5) . . . . ?
C45 C46 C47 C48 -57(3) . . . . ?
C45' C46 C47' C48 -162(3) . . . . ?
C46 C47' C48 N7 61(4) . . . . ?
C46 C47 C48 N7 -50(3) . . . . ?
C13 C12 O1 C11 -154.5(14) . . . . ?
C4 C12 O1 C11 24(2) . . . . ?
C10 C11 O1 C12 155.9(13) . . . . ?
C6 C11 O1 C12 -25(2) . . . . ?
C28 C33 O2 C34 176.4(13) . . . . ?
C32 C33 O2 C34 -9(2) . . . . ?
C35 C34 O2 C33 7(2) . . . . ?
C40 C34 O2 C33 -170.9(13) . . . . ?
C22 C23 N1 C24 1(2) . . . . ?
C22 C23 N1 C10 -176.5(16) . . . . ?
N2 C24 N1 C23 0.6(17) . . . . ?
Au3 C24 N1 C23 179.5(12) . . . . ?
N2 C24 N1 C10 178.0(13) . . . . ?
Au3 C24 N1 C10 -3(2) . . . . ?
C11 C10 N1 C23 -91(2) . . . . ?
C9 C10 N1 C23 93(2) . . . . ?
C11 C10 N1 C24 92.5(17) . . . . ?
C9 C10 N1 C24 -84.0(19) . . . . ?
N1 C24 N2 C22 -1.7(18) . . . . ?
Au3 C24 N2 C22 179.4(13) . . . . ?
N1 C24 N2 C21 177.6(13) . . . . ?
Au3 C24 N2 C21 -1(2) . . . . ?
C23 C22 N2 C24 2(2) . . . . ?
C23 C22 N2 C21 -177.2(15) . . . . ?
C20 C21 N2 C24 -57(2) . . . . ?
C20 C21 N2 C22 122(2) . . . . ?
N4 C16 N3 C14 2(2) . . . . ?
Au1 C16 N3 C14 -175.9(14) . . . . ?
N4 C16 N3 C13 176.7(16) . . . . ?
Au1 C16 N3 C13 -1(2) . . . . ?
C15 C14 N3 C16 -3(3) . . . . ?
C15 C14 N3 C13 -177(2) . . . . ?
C12 C13 N3 C16 -85(2) . . . . ?
C1 C13 N3 C16 95(2) . . . . ?
C12 C13 N3 C14 88(3) . . . . ?
C1 C13 N3 C14 -91(2) . . . . ?
N3 C16 N4 C15 -1(2) . . . . ?
Au1 C16 N4 C15 177.0(16) . . . . ?
N3 C16 N4 C17 -175.2(17) . . . . ?
Au1 C16 N4 C17 2(3) . . . . ?
C14 C15 N4 C16 -1(3) . . . . ?
C14 C15 N4 C17 174(2) . . . . ?
C18 C17 N4 C16 101(2) . . . . ?
C18 C17 N4 C15 -73(3) . . . . ?
N6 C41 N5 C43 -15(3) . . . . ?
Au2 C41 N5 C43 171.9(18) . . . . ?
N6 C41 N5 C43' 16(2) . . . . ?
Au2 C41 N5 C43' -157(2) . . . . ?
N6 C41 N5 C44 -175.7(16) . . . . ?
Au2 C41 N5 C44 11(3) . . . . ?
C42 C43 N5 C41 10(3) . . . . ?
C42 C43 N5 C44 172.5(19) . . . . ?
C42' C43' N5 C41 -23(5) . . . . ?
N6 C43' N5 C41 -11.3(18) . . . . ?
C42' C43' N5 C44 171(3) . . . . ?
N6 C43' N5 C44 -178(2) . . . . ?
C45 C44 N5 C41 102(2) . . . . ?
C45' C44 N5 C41 51(3) . . . . ?
C45 C44 N5 C43 -59(3) . . . . ?
C45' C44 N5 C43' -145(4) . . . . ?
N5 C41 N6 C40 177.9(15) . . . . ?
Au2 C41 N6 C40 -9(2) . . . . ?
N5 C41 N6 C42' -11(3) . . . . ?
Au2 C41 N6 C42' 162(2) . . . . ?
N5 C41 N6 C42 13(2) . . . . ?
Au2 C41 N6 C42 -174.3(15) . . . . ?
N5 C41 N6 C43' -11.6(18) . . . . ?
Au2 C41 N6 C43' 161(2) . . . . ?
C39 C40 N6 C41 74(2) . . . . ?
C34 C40 N6 C41 -104.1(19) . . . . ?
C39 C40 N6 C42' -98(3) . . . . ?
C34 C40 N6 C42' 84(3) . . . . ?
C39 C40 N6 C42 -125(2) . . . . ?
C34 C40 N6 C42 57(3) . . . . ?
C39 C40 N6 C43' -80(5) . . . . ?
C34 C40 N6 C43' 102(5) . . . . ?
C43' C42' N6 C41 -2(4) . . . . ?
C43' C42' N6 C40 171(2) . . . . ?
C43 C42 N6 C41 -8(3) . . . . ?
C43 C42 N6 C40 -172(2) . . . . ?
N8 C25 N7 C26 1.8(19) . . . . ?
Au3 C25 N7 C26 -176.6(13) . . . . ?
N8 C25 N7 C48 175.7(14) . . . . ?
Au3 C25 N7 C48 -3(2) . . . . ?
C27 C26 N7 C25 -3(2) . . . . ?
C27 C26 N7 C48 -176.4(17) . . . . ?
C47' C48 N7 C25 -100(2) . . . . ?
C47 C48 N7 C25 -45(3) . . . . ?
C47' C48 N7 C26 73(3) . . . . ?
C47 C48 N7 C26 128(2) . . . . ?
N7 C25 N8 C27 0.0(18) . . . . ?
Au3 C25 N8 C27 178.5(12) . . . . ?
N7 C25 N8 C28 175.5(12) . . . . ?
Au3 C25 N8 C28 -6(2) . . . . ?
C26 C27 N8 C25 -2(2) . . . . ?
C26 C27 N8 C28 -177.0(16) . . . . ?
C33 C28 N8 C25 96.1(18) . . . . ?
C29 C28 N8 C25 -83.1(18) . . . . ?
C33 C28 N8 C27 -89(2) . . . . ?
C29 C28 N8 C27 92(2) . . . . ?

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
C22 H22 Cl3 0.93 2.83 3.63(2) 146.2 4_666
C26 H26 Cl2 0.93 2.74 3.541(18) 144.8 4_565
C47' H47D Cl2 0.97 2.80 3.57(4) 137.3 4_565
C48 H48A Cl2 0.97 2.83 3.750(18) 158.9 4_565

_refine_diff_density_max         1.344
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.167

_shelxl_version_number           2014/6
#===============================================================================

# start validation Reply Form
_vrf_PLAT342_I                   
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.02773 Ang.   
RESPONSE: This might be attributed to poor crystal 
quality in the available samples. But we feel that the presented structural 
information is reliable enough in order to unambiguosly solve and refine the 
structure reliably.
;
_vrf_PLAT990_I                   
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note 
RESPONSE: We feel that the presented structural 
information is reliable enough in order to unambiguosly solve and refine the 
structure reliably.
;
# end validation Reply Form

#===============================================================================



# SQUEEZE RESULTS (Version = 280120)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 557 156 ' '
2 -0.500 0.500 0.500 557 156 ' '
3 0.083 0.479 0.078 8 0 ' '
4 0.221 0.914 0.719 5 1 ' '
5 0.278 0.414 0.781 5 1 ' '
6 0.416 0.979 0.422 9 0 ' '
7 0.583 0.021 0.578 8 0 ' '
8 0.721 0.586 0.219 5 1 ' '
9 0.779 0.086 0.281 5 1 ' '
10 0.916 0.521 0.922 8 0 ' '
_platon_squeeze_void_probe_radius 1.20





####################################################################### 
# 
# 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_publication_text_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2120205'
loop_
_audit_author_name
_audit_author_address
'Sabine Foro'
;TU Darmstadt, Germany
Germany
;
_audit_update_record             
;
2021-11-04 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;




_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H68 Cl2 Ir2 N4 O2, C H2 Cl2, 3(C2 H3 N)'
_chemical_formula_sum            'C67 H79 Cl4 Ir2 N7 O2'
_chemical_formula_weight         1540.57

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   15.1567(6)
_cell_length_b                   23.841(1)
_cell_length_c                   34.509(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12469.9(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15384
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.74

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             6144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.487
_shelx_estimated_absorpt_T_min   0.366
_shelx_estimated_absorpt_T_max   0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;  
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer 
with Sapphire CCD Detector.
;
_diffrn_measurement_method       
;
Rotation method data acquisition using omega scans.
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29652
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.461
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11413
_reflns_number_gt                9281
_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       
;
CrysAlis CCD (Oxford Diffraction Ltd., 2009)
;
_computing_cell_refinement       
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_data_reduction        
;
CrysAlis RED (Oxford Diffraction Ltd., 2009)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0350P)²+89.7863P] 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         11413
_refine_ls_number_parameters     754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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
Ir1 Ir 0.48141(2) 0.23960(2) 0.17818(2) 0.02099(8) Uani 1 1 d . . . . .
Ir2 Ir 0.12976(2) 0.20276(2) 0.04809(2) 0.01904(8) Uani 1 1 d . . . . .
Cl1 Cl 0.53969(12) 0.24315(8) 0.24221(5) 0.0341(4) Uani 1 1 d . . . . .
Cl2 Cl 0.00581(12) 0.15064(9) 0.02583(5) 0.0359(4) Uani 1 1 d . . . . .
O1 O 0.3076(3) 0.10563(18) 0.11942(12) 0.0197(10) Uani 1 1 d . . . . .
O2 O 0.1956(3) 0.27175(17) 0.16968(12) 0.0186(10) Uani 1 1 d . . . . .
N1 N 0.3004(3) 0.2115(2) 0.21797(14) 0.0178(11) Uani 1 1 d . . . . .
N2 N 0.3604(3) 0.1395(2) 0.19136(15) 0.0187(11) Uani 1 1 d . . . . .
N3 N 0.1298(3) 0.1173(2) 0.11701(14) 0.0147(11) Uani 1 1 d . . . . .
N4 N 0.0840(3) 0.1989(2) 0.13415(14) 0.0178(11) Uani 1 1 d . . . . .
C1 C 0.5888(5) 0.2957(4) 0.1595(2) 0.041(2) Uani 1 1 d . . . . .
H1 H 0.5875 0.3121 0.1846 0.049 Uiso 1 1 calc R U . . .
C2 C 0.6146(5) 0.2403(4) 0.1562(3) 0.048(2) Uani 1 1 d . . . . .
H2 H 0.6318 0.2216 0.1793 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6178(7) 0.2069(5) 0.1185(3) 0.065(3) Uani 1 1 d . . . . .
H3A H 0.6679 0.2204 0.1027 0.078 Uiso 1 1 calc R U . . .
H3B H 0.6288 0.1669 0.1248 0.078 Uiso 1 1 calc R U . . .
C4 C 0.5344(7) 0.2111(5) 0.0948(2) 0.059(3) Uani 1 1 d . . . . .
H4A H 0.5266 0.1760 0.0799 0.071 Uiso 1 1 calc R U . . .
H4B H 0.5404 0.2423 0.0761 0.071 Uiso 1 1 calc R U . . .
C5 C 0.4530(6) 0.2209(4) 0.1196(2) 0.039(2) Uani 1 1 d . . . . .
H5 H 0.4224 0.1890 0.1292 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4207(6) 0.2741(3) 0.1291(2) 0.0362(19) Uani 1 1 d . . . . .
H6 H 0.3692 0.2761 0.1448 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4624(6) 0.3287(4) 0.1160(3) 0.054(3) Uani 1 1 d . . . . .
H7A H 0.4320 0.3604 0.1289 0.065 Uiso 1 1 calc R U . . .
H7B H 0.4538 0.3329 0.0877 0.065 Uiso 1 1 calc R U . . .
C8 C 0.5621(7) 0.3320(4) 0.1251(3) 0.056(3) Uani 1 1 d . . . . .
H8A H 0.5958 0.3200 0.1020 0.067 Uiso 1 1 calc R U . . .
H8B H 0.5780 0.3715 0.1306 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3716(4) 0.1957(3) 0.19608(17) 0.0183(13) Uani 1 1 d . . . . .
C10 C 0.2474(4) 0.1661(3) 0.22687(18) 0.0221(14) Uani 1 1 d . . . . .
H10 H 0.1946 0.1670 0.2417 0.027 Uiso 1 1 calc R U . . .
C11 C 0.2843(4) 0.1208(3) 0.21082(18) 0.0207(14) Uani 1 1 d . . . . .
H11 H 0.2632 0.0833 0.2123 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4167(4) 0.1025(3) 0.16965(18) 0.0200(14) Uani 1 1 d . . . . .
C13 C 0.4964(5) 0.0830(3) 0.18466(18) 0.0208(14) Uani 1 1 d . . . . .
C14 C 0.5504(4) 0.0488(3) 0.1619(2) 0.0261(16) Uani 1 1 d . . . . .
C15 C 0.5216(4) 0.0334(3) 0.1249(2) 0.0255(15) Uani 1 1 d . . . . .
H15 H 0.5592 0.0107 0.1094 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4406(4) 0.0497(3) 0.10959(19) 0.0211(14) Uani 1 1 d . . . . .
C17 C 0.3887(4) 0.0853(3) 0.13240(18) 0.0193(14) Uani 1 1 d . . . . .
C18 C 0.2618(4) 0.0686(3) 0.09529(18) 0.0194(14) Uani 1 1 d . . . . .
C19 C 0.3058(4) 0.0298(3) 0.07236(17) 0.0204(14) Uani 1 1 d . . . . .
C20 C 0.4063(5) 0.0332(3) 0.06953(18) 0.0235(15) Uani 1 1 d . . . . .
C21 C 0.2535(5) -0.0093(3) 0.05233(19) 0.0252(15) Uani 1 1 d . . . . .
H21 H 0.2817 -0.0366 0.0365 0.030 Uiso 1 1 calc R U . . .
C22 C 0.1612(5) -0.0095(3) 0.05483(19) 0.0248(15) Uani 1 1 d . . . . .
C23 C 0.1187(5) 0.0320(3) 0.07714(18) 0.0233(15) Uani 1 1 d . . . . .
C24 C 0.1700(4) 0.0718(3) 0.09577(18) 0.0183(13) Uani 1 1 d . . . . .
C25 C 0.2215(5) 0.2650(3) 0.0676(2) 0.0270(16) Uani 1 1 d . . . . .
H25 H 0.1966 0.2614 0.0927 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2665(4) 0.2180(3) 0.05119(19) 0.0264(16) Uani 1 1 d . . . . .
H26 H 0.2691 0.1845 0.0661 0.032 Uiso 1 1 calc R U . . .
C27 C 0.3104(5) 0.2179(4) 0.0118(2) 0.0378(19) Uani 1 1 d . . . . .
H27A H 0.3282 0.1791 0.0052 0.045 Uiso 1 1 calc R U . . .
H27B H 0.3645 0.2411 0.0129 0.045 Uiso 1 1 calc R U . . .
C28 C 0.2498(5) 0.2406(3) -0.0205(2) 0.0340(18) Uani 1 1 d . . . . .
H28A H 0.2597 0.2814 -0.0234 0.041 Uiso 1 1 calc R U . . .
H28B H 0.2655 0.2224 -0.0453 0.041 Uiso 1 1 calc R U . . .
C29 C 0.1526(5) 0.2301(3) -0.01186(19) 0.0298(17) Uani 1 1 d . . . . .
H29 H 0.1278 0.1954 -0.0199 0.036 Uiso 1 1 calc R U . . .
C30 C 0.0979(5) 0.2681(3) 0.00710(19) 0.0309(17) Uani 1 1 d . . . . .
H30 H 0.0377 0.2578 0.0099 0.037 Uiso 1 1 calc R U . . .
C31 C 0.1253(6) 0.3239(3) 0.0235(2) 0.041(2) Uani 1 1 d . . . . .
H31A H 0.0780 0.3379 0.0408 0.049 Uiso 1 1 calc R U . . .
H31B H 0.1322 0.3510 0.0021 0.049 Uiso 1 1 calc R U . . .
C32 C 0.2118(6) 0.3209(3) 0.0464(2) 0.041(2) Uani 1 1 d . . . . .
H32A H 0.2621 0.3259 0.0284 0.049 Uiso 1 1 calc R U . . .
H32B H 0.2135 0.3518 0.0655 0.049 Uiso 1 1 calc R U . . .
C33 C 0.1182(4) 0.1702(3) 0.10283(17) 0.0175(13) Uani 1 1 d . . . . .
C34 C 0.1033(4) 0.1129(3) 0.15605(18) 0.0212(14) Uani 1 1 d . . . . .
H34 H 0.1053 0.0803 0.1718 0.025 Uiso 1 1 calc R U . . .
C35 C 0.0742(4) 0.1643(3) 0.16677(18) 0.0206(14) Uani 1 1 d . . . . .
H35 H 0.0518 0.1749 0.1914 0.025 Uiso 1 1 calc R U . . .
C36 C 0.0620(4) 0.2575(3) 0.13450(18) 0.0210(14) Uani 1 1 d . . . . .
C37 C -0.0157(4) 0.2773(3) 0.11690(18) 0.0219(14) Uani 1 1 d . . . . .
C38 C -0.0313(4) 0.3349(3) 0.11682(18) 0.0220(14) Uani 1 1 d . . . . .
C39 C 0.0237(4) 0.3705(3) 0.13693(18) 0.0239(15) Uani 1 1 d . . . . .
H39 H 0.0095 0.4093 0.1380 0.029 Uiso 1 1 calc R U . . .
C40 C 0.0995(4) 0.3515(3) 0.15580(18) 0.0216(14) Uani 1 1 d . . . . .
C41 C 0.1189(4) 0.2946(3) 0.15381(18) 0.0198(14) Uani 1 1 d . . . . .
C42 C 0.2279(4) 0.2997(3) 0.20219(17) 0.0192(14) Uani 1 1 d . . . . .
C43 C 0.2789(4) 0.2689(3) 0.22820(18) 0.0170(13) Uani 1 1 d . . . . .
C44 C 0.3010(4) 0.2907(3) 0.26408(19) 0.0229(15) Uani 1 1 d . . . . .
C45 C 0.2761(4) 0.3468(3) 0.27250(19) 0.0225(14) Uani 1 1 d . . . . .
C46 C 0.2338(4) 0.3781(3) 0.24445(19) 0.0250(15) Uani 1 1 d . . . . .
H46 H 0.2208 0.4163 0.2499 0.030 Uiso 1 1 calc R U . . .
C47 C 0.2092(4) 0.3563(3) 0.20839(18) 0.0215(14) Uani 1 1 d . . . . .
C48 C 0.1659(5) 0.3901(3) 0.1758(2) 0.0283(16) Uani 1 1 d . . . . .
C49 C 0.5243(5) 0.0981(3) 0.2259(2) 0.0318(17) Uani 1 1 d . . . . .
H49A H 0.5427 0.0640 0.2396 0.048 Uiso 1 1 calc R U . . .
H49B H 0.4744 0.1152 0.2396 0.048 Uiso 1 1 calc R U . . .
H49C H 0.5736 0.1246 0.2250 0.048 Uiso 1 1 calc R U . . .
C50 C 0.6389(5) 0.0281(4) 0.1769(2) 0.040(2) Uani 1 1 d . . . . .
H50A H 0.6757 0.0603 0.1840 0.061 Uiso 1 1 calc R U . . .
H50B H 0.6685 0.0063 0.1566 0.061 Uiso 1 1 calc R U . . .
H50C H 0.6296 0.0044 0.1997 0.061 Uiso 1 1 calc R U . . .
C51 C 0.4298(5) 0.0805(3) 0.0398(2) 0.0328(17) Uani 1 1 d . . . . .
H51A H 0.4941 0.0837 0.0377 0.049 Uiso 1 1 calc R U . . .
H51B H 0.4053 0.1162 0.0488 0.049 Uiso 1 1 calc R U . . .
H51C H 0.4048 0.0711 0.0145 0.049 Uiso 1 1 calc R U . . .
C52 C 0.4477(5) -0.0213(3) 0.0545(2) 0.0295(16) Uani 1 1 d . . . . .
H52A H 0.5115 -0.0162 0.0515 0.044 Uiso 1 1 calc R U . . .
H52B H 0.4217 -0.0310 0.0294 0.044 Uiso 1 1 calc R U . . .
H52C H 0.4364 -0.0516 0.0730 0.044 Uiso 1 1 calc R U . . .
C53 C 0.1093(5) -0.0540(3) 0.0336(2) 0.0363(18) Uani 1 1 d . . . . .
H53A H 0.0689 -0.0361 0.0152 0.054 Uiso 1 1 calc R U . . .
H53B H 0.0753 -0.0762 0.0523 0.054 Uiso 1 1 calc R U . . .
H53C H 0.1500 -0.0786 0.0196 0.054 Uiso 1 1 calc R U . . .
C54 C 0.0190(5) 0.0315(3) 0.0808(2) 0.0310(17) Uani 1 1 d . . . . .
H54A H -0.0075 0.0303 0.0549 0.047 Uiso 1 1 calc R U . . .
H54B H -0.0006 0.0654 0.0943 0.047 Uiso 1 1 calc R U . . .
H54C H 0.0006 -0.0017 0.0955 0.047 Uiso 1 1 calc R U . . .
C55 C -0.0806(5) 0.2369(3) 0.0988(2) 0.0293(16) Uani 1 1 d . . . . .
H55A H -0.0625 0.1983 0.1045 0.044 Uiso 1 1 calc R U . . .
H55B H -0.0818 0.2426 0.0707 0.044 Uiso 1 1 calc R U . . .
H55C H -0.1395 0.2437 0.1095 0.044 Uiso 1 1 calc R U . . .
C56 C -0.1105(5) 0.3588(3) 0.0950(2) 0.0331(17) Uani 1 1 d . . . . .
H56A H -0.1647 0.3409 0.1043 0.050 Uiso 1 1 calc R U . . .
H56B H -0.1037 0.3515 0.0672 0.050 Uiso 1 1 calc R U . . .
H56C H -0.1140 0.3993 0.0994 0.050 Uiso 1 1 calc R U . . .
C57 C 0.3490(5) 0.2562(3) 0.29435(19) 0.0277(16) Uani 1 1 d . . . . .
H57A H 0.4004 0.2771 0.3037 0.042 Uiso 1 1 calc R U . . .
H57B H 0.3685 0.2207 0.2828 0.042 Uiso 1 1 calc R U . . .
H57C H 0.3092 0.2484 0.3161 0.042 Uiso 1 1 calc R U . . .
C58 C 0.2968(5) 0.3719(3) 0.3117(2) 0.0344(18) Uani 1 1 d . . . . .
H58A H 0.3606 0.3706 0.3162 0.052 Uiso 1 1 calc R U . . .
H58B H 0.2665 0.3504 0.3320 0.052 Uiso 1 1 calc R U . . .
H58C H 0.2767 0.4110 0.3125 0.052 Uiso 1 1 calc R U . . .
C59 C 0.2401(5) 0.4048(3) 0.1459(2) 0.038(2) Uani 1 1 d . . . . .
H59A H 0.2682 0.3702 0.1368 0.057 Uiso 1 1 calc R U . . .
H59B H 0.2844 0.4288 0.1583 0.057 Uiso 1 1 calc R U . . .
H59C H 0.2142 0.4247 0.1238 0.057 Uiso 1 1 calc R U . . .
C60 C 0.1256(6) 0.4448(3) 0.1902(2) 0.042(2) Uani 1 1 d . . . . .
H60A H 0.1712 0.4675 0.2029 0.063 Uiso 1 1 calc R U . . .
H60B H 0.0784 0.4366 0.2087 0.063 Uiso 1 1 calc R U . . .
H60C H 0.1012 0.4657 0.1682 0.063 Uiso 1 1 calc R U . . .
Cl3 Cl 0.3605(2) 0.00930(16) 0.28259(11) 0.0960(11) Uani 1 1 d . . . . .
Cl4 Cl 0.3531(2) 0.11391(14) 0.32470(10) 0.0875(9) Uani 1 1 d . . . . .
C61 C 0.3898(8) 0.0434(5) 0.3239(3) 0.081(4) Uani 1 1 d . . . . .
H61A H 0.4548 0.0427 0.3264 0.097 Uiso 1 1 calc R U . . .
H61B H 0.3646 0.0233 0.3464 0.097 Uiso 1 1 calc R U . . .
N5 N 0.6891(6) 0.4604(4) 0.1031(3) 0.077(3) Uani 1 1 d . . . . .
C62 C 0.6886(8) 0.4213(4) 0.0333(3) 0.066(3) Uani 1 1 d . . . . .
H62A H 0.7072 0.3820 0.0339 0.100 Uiso 1 1 calc R U . . .
H62B H 0.7294 0.4429 0.0171 0.100 Uiso 1 1 calc R U . . .
H62C H 0.6289 0.4239 0.0226 0.100 Uiso 1 1 calc R U . . .
C63 C 0.6893(6) 0.4433(4) 0.0717(3) 0.053(2) Uani 1 1 d . . . . .
N6 N 0.6701(6) 0.0435(4) 0.0407(2) 0.067(3) Uani 1 1 d . . . . .
C64 C 0.7940(6) 0.1069(4) 0.0719(3) 0.059(3) Uani 1 1 d . . . . .
H64A H 0.7978 0.0998 0.0998 0.089 Uiso 1 1 calc R U . . .
H64B H 0.7807 0.1466 0.0675 0.089 Uiso 1 1 calc R U . . .
H64C H 0.8504 0.0975 0.0596 0.089 Uiso 1 1 calc R U . . .
C65 C 0.7239(7) 0.0724(5) 0.0551(3) 0.057(3) Uani 1 1 d . . . . .
N7 N 0.3948(8) 0.4846(4) 0.2102(3) 0.085(3) Uani 1 1 d . . . . .
C66 C 0.4665(7) 0.3883(5) 0.2237(4) 0.073(3) Uani 1 1 d . . . . .
H66A H 0.4620 0.3799 0.2514 0.109 Uiso 1 1 calc R U . . .
H66B H 0.5287 0.3890 0.2161 0.109 Uiso 1 1 calc R U . . .
H66C H 0.4355 0.3593 0.2088 0.109 Uiso 1 1 calc R U . . .
C67 C 0.4270(7) 0.4423(5) 0.2160(3) 0.056(3) 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
Ir1 C9 2.060(6) . ?
Ir1 C6 2.096(7) . ?
Ir1 C5 2.114(7) . ?
Ir1 C2 2.156(8) . ?
Ir1 C1 2.203(7) . ?
Ir1 Cl1 2.3812(17) . ?
Ir2 C33 2.050(6) . ?
Ir2 C26 2.107(7) . ?
Ir2 C25 2.142(7) . ?
Ir2 C30 2.158(7) . ?
Ir2 C29 2.196(7) . ?
Ir2 Cl2 2.3799(18) . ?
O1 C17 1.395(8) . ?
O1 C18 1.399(7) . ?
O2 C42 1.394(7) . ?
O2 C41 1.395(7) . ?
N1 C9 1.370(8) . ?
N1 C10 1.382(8) . ?
N1 C43 1.451(8) . ?
N2 C9 1.362(8) . ?
N2 C11 1.408(8) . ?
N2 C12 1.437(8) . ?
N3 C33 1.363(8) . ?
N3 C34 1.410(8) . ?
N3 C24 1.444(8) . ?
N4 C33 1.381(8) . ?
N4 C35 1.403(8) . ?
N4 C36 1.437(8) . ?
C1 C2 1.382(12) . ?
C1 C8 1.524(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.528(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.509(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.518(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.399(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.518(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.545(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C11 1.337(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.394(9) . ?
C12 C17 1.414(9) . ?
C13 C14 1.398(10) . ?
C13 C49 1.529(9) . ?
C14 C15 1.398(10) . ?
C14 C50 1.521(10) . ?
C15 C16 1.391(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(9) . ?
C16 C20 1.529(9) . ?
C18 C19 1.387(9) . ?
C18 C24 1.394(9) . ?
C19 C21 1.406(9) . ?
C19 C20 1.528(10) . ?
C20 C52 1.534(9) . ?
C20 C51 1.564(10) . ?
C21 C22 1.401(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.409(10) . ?
C22 C53 1.511(9) . ?
C23 C24 1.385(9) . ?
C23 C54 1.517(10) . ?
C25 C26 1.429(10) . ?
C25 C32 1.525(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.514(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.540(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.524(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.391(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.505(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.532(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 C35 1.353(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.403(9) . ?
C36 C37 1.407(9) . ?
C37 C38 1.394(10) . ?
C37 C55 1.511(9) . ?
C38 C39 1.376(9) . ?
C38 C56 1.527(9) . ?
C39 C40 1.396(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(9) . ?
C40 C48 1.530(9) . ?
C42 C47 1.393(9) . ?
C42 C43 1.395(9) . ?
C43 C44 1.383(9) . ?
C44 C45 1.420(9) . ?
C44 C57 1.516(9) . ?
C45 C46 1.380(9) . ?
C45 C58 1.514(9) . ?
C46 C47 1.400(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.531(9) . ?
C48 C60 1.524(10) . ?
C48 C59 1.567(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
Cl3 C61 1.699(11) . ?
Cl4 C61 1.771(13) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
N5 C63 1.158(12) . ?
C62 C63 1.423(14) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N6 C65 1.177(12) . ?
C64 C65 1.463(14) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
N7 C67 1.140(13) . ?
C66 C67 1.443(15) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?

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
C9 Ir1 C6 95.0(3) . . ?
C9 Ir1 C5 90.9(3) . . ?
C6 Ir1 C5 38.8(3) . . ?
C9 Ir1 C2 150.0(3) . . ?
C6 Ir1 C2 97.1(4) . . ?
C5 Ir1 C2 81.7(3) . . ?
C9 Ir1 C1 173.0(3) . . ?
C6 Ir1 C1 81.4(3) . . ?
C5 Ir1 C1 89.9(3) . . ?
C2 Ir1 C1 36.9(3) . . ?
C9 Ir1 Cl1 92.26(17) . . ?
C6 Ir1 Cl1 154.0(2) . . ?
C5 Ir1 Cl1 166.0(3) . . ?
C2 Ir1 Cl1 88.8(3) . . ?
C1 Ir1 Cl1 88.6(2) . . ?
C33 Ir2 C26 95.9(2) . . ?
C33 Ir2 C25 91.7(3) . . ?
C26 Ir2 C25 39.3(3) . . ?
C33 Ir2 C30 149.1(3) . . ?
C26 Ir2 C30 97.4(3) . . ?
C25 Ir2 C30 81.4(3) . . ?
C33 Ir2 C29 173.6(3) . . ?
C26 Ir2 C29 80.9(3) . . ?
C25 Ir2 C29 89.3(3) . . ?
C30 Ir2 C29 37.2(3) . . ?
C33 Ir2 Cl2 91.82(17) . . ?
C26 Ir2 Cl2 152.0(2) . . ?
C25 Ir2 Cl2 167.3(2) . . ?
C30 Ir2 Cl2 89.3(2) . . ?
C29 Ir2 Cl2 88.6(2) . . ?
C17 O1 C18 114.1(5) . . ?
C42 O2 C41 114.9(5) . . ?
C9 N1 C10 111.5(5) . . ?
C9 N1 C43 124.7(5) . . ?
C10 N1 C43 123.7(5) . . ?
C9 N2 C11 110.9(5) . . ?
C9 N2 C12 126.3(5) . . ?
C11 N2 C12 122.8(5) . . ?
C33 N3 C34 112.0(5) . . ?
C33 N3 C24 124.5(5) . . ?
C34 N3 C24 123.3(5) . . ?
C33 N4 C35 112.1(5) . . ?
C33 N4 C36 125.2(5) . . ?
C35 N4 C36 122.7(5) . . ?
C2 C1 C8 123.7(8) . . ?
C2 C1 Ir1 69.7(4) . . ?
C8 C1 Ir1 112.1(5) . . ?
C2 C1 H1 118.2 . . ?
C8 C1 H1 118.2 . . ?
Ir1 C1 H1 88.2 . . ?
C1 C2 C3 125.3(9) . . ?
C1 C2 Ir1 73.4(5) . . ?
C3 C2 Ir1 108.9(6) . . ?
C1 C2 H2 117.3 . . ?
C3 C2 H2 117.3 . . ?
Ir1 C2 H2 87.6 . . ?
C4 C3 C2 113.6(8) . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 C5 112.7(7) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 123.8(8) . . ?
C6 C5 Ir1 69.9(4) . . ?
C4 C5 Ir1 113.9(6) . . ?
C6 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
Ir1 C5 H5 86.3 . . ?
C5 C6 C7 124.2(8) . . ?
C5 C6 Ir1 71.3(4) . . ?
C7 C6 Ir1 113.3(5) . . ?
C5 C6 H6 117.9 . . ?
C7 C6 H6 117.9 . . ?
Ir1 C6 H6 85.4 . . ?
C6 C7 C8 113.0(7) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C1 C8 C7 112.9(7) . . ?
C1 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C1 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 N1 103.8(5) . . ?
N2 C9 Ir1 124.4(5) . . ?
N1 C9 Ir1 131.5(5) . . ?
C11 C10 N1 107.3(6) . . ?
C11 C10 H10 126.3 . . ?
N1 C10 H10 126.3 . . ?
C10 C11 N2 106.5(6) . . ?
C10 C11 H11 126.7 . . ?
N2 C11 H11 126.7 . . ?
C13 C12 C17 120.1(6) . . ?
C13 C12 N2 121.7(6) . . ?
C17 C12 N2 118.3(6) . . ?
C12 C13 C14 119.5(6) . . ?
C12 C13 C49 120.5(6) . . ?
C14 C13 C49 120.0(6) . . ?
C15 C14 C13 119.0(6) . . ?
C15 C14 C50 120.1(6) . . ?
C13 C14 C50 120.9(6) . . ?
C16 C15 C14 123.3(6) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C15 C16 C17 116.9(6) . . ?
C15 C16 C20 124.9(6) . . ?
C17 C16 C20 118.2(6) . . ?
O1 C17 C16 121.7(5) . . ?
O1 C17 C12 117.1(5) . . ?
C16 C17 C12 121.2(6) . . ?
C19 C18 C24 121.6(6) . . ?
C19 C18 O1 121.5(6) . . ?
C24 C18 O1 116.9(6) . . ?
C18 C19 C21 116.8(6) . . ?
C18 C19 C20 118.7(6) . . ?
C21 C19 C20 124.4(6) . . ?
C19 C20 C16 107.2(5) . . ?
C19 C20 C52 112.6(6) . . ?
C16 C20 C52 112.6(6) . . ?
C19 C20 C51 107.9(6) . . ?
C16 C20 C51 109.2(6) . . ?
C52 C20 C51 107.2(6) . . ?
C22 C21 C19 122.3(6) . . ?
C22 C21 H21 118.9 . . ?
C19 C21 H21 118.9 . . ?
C21 C22 C23 119.2(6) . . ?
C21 C22 C53 119.5(6) . . ?
C23 C22 C53 121.3(6) . . ?
C24 C23 C22 118.5(6) . . ?
C24 C23 C54 121.8(6) . . ?
C22 C23 C54 119.6(6) . . ?
C23 C24 C18 121.1(6) . . ?
C23 C24 N3 120.9(6) . . ?
C18 C24 N3 118.0(6) . . ?
C26 C25 C32 122.8(6) . . ?
C26 C25 Ir2 69.0(4) . . ?
C32 C25 Ir2 113.1(5) . . ?
C26 C25 H25 118.6 . . ?
C32 C25 H25 118.6 . . ?
Ir2 C25 H25 87.9 . . ?
C25 C26 C27 124.5(6) . . ?
C25 C26 Ir2 71.7(4) . . ?
C27 C26 Ir2 112.7(5) . . ?
C25 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
Ir2 C26 H26 85.6 . . ?
C26 C27 C28 112.8(6) . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 C27 112.2(6) . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C28 124.1(7) . . ?
C30 C29 Ir2 69.9(4) . . ?
C28 C29 Ir2 112.7(5) . . ?
C30 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?
Ir2 C29 H29 87.5 . . ?
C29 C30 C31 126.0(7) . . ?
C29 C30 Ir2 72.9(4) . . ?
C31 C30 Ir2 109.2(5) . . ?
C29 C30 H30 117.0 . . ?
C31 C30 H30 117.0 . . ?
Ir2 C30 H30 87.8 . . ?
C30 C31 C32 112.9(6) . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C25 C32 C31 111.7(7) . . ?
C25 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C25 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
N3 C33 N4 103.1(5) . . ?
N3 C33 Ir2 132.1(4) . . ?
N4 C33 Ir2 124.4(4) . . ?
C35 C34 N3 106.7(6) . . ?
C35 C34 H34 126.7 . . ?
N3 C34 H34 126.7 . . ?
C34 C35 N4 106.2(5) . . ?
C34 C35 H35 126.9 . . ?
N4 C35 H35 126.9 . . ?
C41 C36 C37 120.6(6) . . ?
C41 C36 N4 118.3(6) . . ?
C37 C36 N4 121.0(6) . . ?
C38 C37 C36 118.2(6) . . ?
C38 C37 C55 121.1(6) . . ?
C36 C37 C55 120.7(6) . . ?
C39 C38 C37 120.2(6) . . ?
C39 C38 C56 119.7(6) . . ?
C37 C38 C56 120.1(6) . . ?
C38 C39 C40 122.3(6) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C41 C40 C39 117.9(6) . . ?
C41 C40 C48 118.0(6) . . ?
C39 C40 C48 123.9(6) . . ?
C40 C41 O2 122.6(6) . . ?
C40 C41 C36 120.5(6) . . ?
O2 C41 C36 116.9(5) . . ?
C47 C42 O2 121.0(5) . . ?
C47 C42 C43 121.6(6) . . ?
O2 C42 C43 117.4(6) . . ?
C44 C43 C42 120.8(6) . . ?
C44 C43 N1 121.2(5) . . ?
C42 C43 N1 117.7(5) . . ?
C43 C44 C45 118.2(6) . . ?
C43 C44 C57 121.9(6) . . ?
C45 C44 C57 119.9(6) . . ?
C46 C45 C44 119.3(6) . . ?
C46 C45 C58 120.7(6) . . ?
C44 C45 C58 120.0(6) . . ?
C45 C46 C47 123.1(6) . . ?
C45 C46 H46 118.4 . . ?
C47 C46 H46 118.4 . . ?
C42 C47 C46 116.2(6) . . ?
C42 C47 C48 119.0(6) . . ?
C46 C47 C48 124.8(6) . . ?
C60 C48 C40 113.5(6) . . ?
C60 C48 C47 112.6(6) . . ?
C40 C48 C47 107.2(5) . . ?
C60 C48 C59 108.1(6) . . ?
C40 C48 C59 108.0(6) . . ?
C47 C48 C59 107.1(6) . . ?
C13 C49 H49A 109.5 . . ?
C13 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C13 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C14 C50 H50A 109.5 . . ?
C14 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C14 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C20 C51 H51A 109.5 . . ?
C20 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C20 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C20 C52 H52A 109.5 . . ?
C20 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C20 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C22 C53 H53A 109.5 . . ?
C22 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C22 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C23 C54 H54A 109.5 . . ?
C23 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C23 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C37 C55 H55A 109.5 . . ?
C37 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C37 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C38 C56 H56A 109.5 . . ?
C38 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C38 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C44 C57 H57A 109.5 . . ?
C44 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C44 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C45 C58 H58A 109.5 . . ?
C45 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C45 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C48 C59 H59A 109.5 . . ?
C48 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C48 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C48 C60 H60A 109.5 . . ?
C48 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C48 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Cl3 C61 Cl4 112.7(7) . . ?
Cl3 C61 H61A 109.1 . . ?
Cl4 C61 H61A 109.1 . . ?
Cl3 C61 H61B 109.1 . . ?
Cl4 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N5 C63 C62 178.7(12) . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N6 C65 C64 177.2(11) . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N7 C67 C66 179.0(13) . . ?

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
C8 C1 C2 C3 -2.0(13) . . . . ?
Ir1 C1 C2 C3 101.7(8) . . . . ?
C8 C1 C2 Ir1 -103.7(7) . . . . ?
C1 C2 C3 C4 -49.2(12) . . . . ?
Ir1 C2 C3 C4 33.4(10) . . . . ?
C2 C3 C4 C5 -28.9(12) . . . . ?
C3 C4 C5 C6 91.0(11) . . . . ?
C3 C4 C5 Ir1 10.0(11) . . . . ?
C4 C5 C6 C7 0.0(12) . . . . ?
Ir1 C5 C6 C7 105.9(7) . . . . ?
C4 C5 C6 Ir1 -105.9(8) . . . . ?
C5 C6 C7 C8 -52.0(11) . . . . ?
Ir1 C6 C7 C8 30.5(10) . . . . ?
C2 C1 C8 C7 89.7(11) . . . . ?
Ir1 C1 C8 C7 10.0(10) . . . . ?
C6 C7 C8 C1 -26.1(12) . . . . ?
C11 N2 C9 N1 -1.2(7) . . . . ?
C12 N2 C9 N1 178.6(5) . . . . ?
C11 N2 C9 Ir1 172.6(4) . . . . ?
C12 N2 C9 Ir1 -7.6(9) . . . . ?
C10 N1 C9 N2 0.7(7) . . . . ?
C43 N1 C9 N2 -174.9(5) . . . . ?
C10 N1 C9 Ir1 -172.5(5) . . . . ?
C43 N1 C9 Ir1 12.0(9) . . . . ?
C9 N1 C10 C11 0.1(7) . . . . ?
C43 N1 C10 C11 175.8(5) . . . . ?
N1 C10 C11 N2 -0.9(7) . . . . ?
C9 N2 C11 C10 1.4(7) . . . . ?
C12 N2 C11 C10 -178.5(5) . . . . ?
C9 N2 C12 C13 78.7(8) . . . . ?
C11 N2 C12 C13 -101.6(7) . . . . ?
C9 N2 C12 C17 -102.3(7) . . . . ?
C11 N2 C12 C17 77.5(8) . . . . ?
C17 C12 C13 C14 3.4(9) . . . . ?
N2 C12 C13 C14 -177.6(6) . . . . ?
C17 C12 C13 C49 -175.8(6) . . . . ?
N2 C12 C13 C49 3.2(9) . . . . ?
C12 C13 C14 C15 -2.2(10) . . . . ?
C49 C13 C14 C15 177.0(6) . . . . ?
C12 C13 C14 C50 178.3(7) . . . . ?
C49 C13 C14 C50 -2.6(10) . . . . ?
C13 C14 C15 C16 -1.0(10) . . . . ?
C50 C14 C15 C16 178.5(7) . . . . ?
C14 C15 C16 C17 2.9(10) . . . . ?
C14 C15 C16 C20 -179.2(6) . . . . ?
C18 O1 C17 C16 32.7(8) . . . . ?
C18 O1 C17 C12 -147.7(6) . . . . ?
C15 C16 C17 O1 178.0(6) . . . . ?
C20 C16 C17 O1 -0.1(9) . . . . ?
C15 C16 C17 C12 -1.6(9) . . . . ?
C20 C16 C17 C12 -179.6(6) . . . . ?
C13 C12 C17 O1 178.9(6) . . . . ?
N2 C12 C17 O1 -0.1(8) . . . . ?
C13 C12 C17 C16 -1.5(9) . . . . ?
N2 C12 C17 C16 179.5(6) . . . . ?
C17 O1 C18 C19 -28.4(8) . . . . ?
C17 O1 C18 C24 150.8(6) . . . . ?
C24 C18 C19 C21 -5.6(9) . . . . ?
O1 C18 C19 C21 173.5(5) . . . . ?
C24 C18 C19 C20 172.7(6) . . . . ?
O1 C18 C19 C20 -8.2(9) . . . . ?
C18 C19 C20 C16 37.5(8) . . . . ?
C21 C19 C20 C16 -144.4(6) . . . . ?
C18 C19 C20 C52 161.8(6) . . . . ?
C21 C19 C20 C52 -20.0(9) . . . . ?
C18 C19 C20 C51 -80.1(7) . . . . ?
C21 C19 C20 C51 98.1(7) . . . . ?
C15 C16 C20 C19 148.9(6) . . . . ?
C17 C16 C20 C19 -33.2(8) . . . . ?
C15 C16 C20 C52 24.5(9) . . . . ?
C17 C16 C20 C52 -157.6(6) . . . . ?
C15 C16 C20 C51 -94.4(8) . . . . ?
C17 C16 C20 C51 83.4(7) . . . . ?
C18 C19 C21 C22 0.5(10) . . . . ?
C20 C19 C21 C22 -177.7(6) . . . . ?
C19 C21 C22 C23 2.1(10) . . . . ?
C19 C21 C22 C53 -177.9(6) . . . . ?
C21 C22 C23 C24 0.3(10) . . . . ?
C53 C22 C23 C24 -179.7(6) . . . . ?
C21 C22 C23 C54 -178.6(6) . . . . ?
C53 C22 C23 C54 1.4(10) . . . . ?
C22 C23 C24 C18 -5.3(10) . . . . ?
C54 C23 C24 C18 173.6(6) . . . . ?
C22 C23 C24 N3 176.1(6) . . . . ?
C54 C23 C24 N3 -5.0(10) . . . . ?
C19 C18 C24 C23 8.2(10) . . . . ?
O1 C18 C24 C23 -170.9(5) . . . . ?
C19 C18 C24 N3 -173.2(5) . . . . ?
O1 C18 C24 N3 7.7(8) . . . . ?
C33 N3 C24 C23 -98.3(7) . . . . ?
C34 N3 C24 C23 86.0(7) . . . . ?
C33 N3 C24 C18 83.0(7) . . . . ?
C34 N3 C24 C18 -92.7(7) . . . . ?
C32 C25 C26 C27 0.8(11) . . . . ?
Ir2 C25 C26 C27 105.4(7) . . . . ?
C32 C25 C26 Ir2 -104.6(7) . . . . ?
C25 C26 C27 C28 -49.5(10) . . . . ?
Ir2 C26 C27 C28 33.3(9) . . . . ?
C26 C27 C28 C29 -29.2(10) . . . . ?
C27 C28 C29 C30 92.4(9) . . . . ?
C27 C28 C29 Ir2 12.0(8) . . . . ?
C28 C29 C30 C31 -2.7(11) . . . . ?
Ir2 C29 C30 C31 101.6(7) . . . . ?
C28 C29 C30 Ir2 -104.3(6) . . . . ?
C29 C30 C31 C32 -45.0(10) . . . . ?
Ir2 C30 C31 C32 37.4(8) . . . . ?
C26 C25 C32 C31 93.0(9) . . . . ?
Ir2 C25 C32 C31 13.8(8) . . . . ?
C30 C31 C32 C25 -34.1(9) . . . . ?
C34 N3 C33 N4 0.3(6) . . . . ?
C24 N3 C33 N4 -175.8(5) . . . . ?
C34 N3 C33 Ir2 -172.3(5) . . . . ?
C24 N3 C33 Ir2 11.6(9) . . . . ?
C35 N4 C33 N3 -0.4(7) . . . . ?
C36 N4 C33 N3 178.3(5) . . . . ?
C35 N4 C33 Ir2 172.9(4) . . . . ?
C36 N4 C33 Ir2 -8.4(8) . . . . ?
C33 N3 C34 C35 -0.1(7) . . . . ?
C24 N3 C34 C35 176.1(5) . . . . ?
N3 C34 C35 N4 -0.2(7) . . . . ?
C33 N4 C35 C34 0.4(7) . . . . ?
C36 N4 C35 C34 -178.3(6) . . . . ?
C33 N4 C36 C41 -104.5(7) . . . . ?
C35 N4 C36 C41 74.1(8) . . . . ?
C33 N4 C36 C37 77.3(8) . . . . ?
C35 N4 C36 C37 -104.2(7) . . . . ?
C41 C36 C37 C38 4.4(9) . . . . ?
N4 C36 C37 C38 -177.3(6) . . . . ?
C41 C36 C37 C55 -175.2(6) . . . . ?
N4 C36 C37 C55 3.0(9) . . . . ?
C36 C37 C38 C39 -6.5(9) . . . . ?
C55 C37 C38 C39 173.1(6) . . . . ?
C36 C37 C38 C56 174.6(6) . . . . ?
C55 C37 C38 C56 -5.8(10) . . . . ?
C37 C38 C39 C40 4.4(10) . . . . ?
C56 C38 C39 C40 -176.7(6) . . . . ?
C38 C39 C40 C41 0.1(10) . . . . ?
C38 C39 C40 C48 175.2(6) . . . . ?
C39 C40 C41 O2 176.2(6) . . . . ?
C48 C40 C41 O2 0.8(10) . . . . ?
C39 C40 C41 C36 -2.2(10) . . . . ?
C48 C40 C41 C36 -177.6(6) . . . . ?
C42 O2 C41 C40 30.4(8) . . . . ?
C42 O2 C41 C36 -151.2(6) . . . . ?
C37 C36 C41 C40 -0.1(10) . . . . ?
N4 C36 C41 C40 -178.4(6) . . . . ?
C37 C36 C41 O2 -178.6(5) . . . . ?
N4 C36 C41 O2 3.2(9) . . . . ?
C41 O2 C42 C47 -25.2(8) . . . . ?
C41 O2 C42 C43 154.5(6) . . . . ?
C47 C42 C43 C44 10.5(10) . . . . ?
O2 C42 C43 C44 -169.1(6) . . . . ?
C47 C42 C43 N1 -175.5(6) . . . . ?
O2 C42 C43 N1 4.8(8) . . . . ?
C9 N1 C43 C44 -99.1(7) . . . . ?
C10 N1 C43 C44 85.8(8) . . . . ?
C9 N1 C43 C42 87.0(7) . . . . ?
C10 N1 C43 C42 -88.1(7) . . . . ?
C42 C43 C44 C45 -4.8(9) . . . . ?
N1 C43 C44 C45 -178.5(6) . . . . ?
C42 C43 C44 C57 174.2(6) . . . . ?
N1 C43 C44 C57 0.5(9) . . . . ?
C43 C44 C45 C46 -2.2(9) . . . . ?
C57 C44 C45 C46 178.8(6) . . . . ?
C43 C44 C45 C58 178.5(6) . . . . ?
C57 C44 C45 C58 -0.5(10) . . . . ?
C44 C45 C46 C47 3.9(10) . . . . ?
C58 C45 C46 C47 -176.8(7) . . . . ?
O2 C42 C47 C46 171.1(6) . . . . ?
C43 C42 C47 C46 -8.6(9) . . . . ?
O2 C42 C47 C48 -10.2(9) . . . . ?
C43 C42 C47 C48 170.1(6) . . . . ?
C45 C46 C47 C42 1.4(10) . . . . ?
C45 C46 C47 C48 -177.2(7) . . . . ?
C41 C40 C48 C60 -157.8(6) . . . . ?
C39 C40 C48 C60 27.0(10) . . . . ?
C41 C40 C48 C47 -32.8(8) . . . . ?
C39 C40 C48 C47 152.1(6) . . . . ?
C41 C40 C48 C59 82.4(7) . . . . ?
C39 C40 C48 C59 -92.8(8) . . . . ?
C42 C47 C48 C60 163.2(7) . . . . ?
C46 C47 C48 C60 -18.2(10) . . . . ?
C42 C47 C48 C40 37.7(8) . . . . ?
C46 C47 C48 C40 -143.7(7) . . . . ?
C42 C47 C48 C59 -78.1(7) . . . . ?
C46 C47 C48 C59 100.5(8) . . . . ?

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
C35 H35 Cl1 0.95 2.82 3.697(7) 154.8 6_556
C46 H46 Cl3 0.95 2.78 3.682(8) 159.6 7_665
C61 H61B N5 0.99 2.44 3.421(16) 171.0 4_645
C64 H64A Cl4 0.98 2.76 3.683(10) 157.7 6_656

_refine_diff_density_max         1.993
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.156

_shelxl_version_number           2014/6



