# 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_twin5voll
_database_code_depnum_ccdc_archive 'CCDC 2173065'
loop_
_audit_author_name
_audit_author_address
'Hans-Joachim Drexler'
;LIKAT
Germany
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H37 Cl Ir N P2 S2'
_chemical_formula_sum            'C23 H37 Cl Ir N P2 S2'
_chemical_formula_weight         681.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.6393(6)
_cell_length_b                   14.5060(8)
_cell_length_c                   17.4341(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.740(3)
_cell_angle_gamma                90
_cell_volume                     2672.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      29.67

_exptl_crystal_description       'part of plate'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    5.384
_shelx_estimated_absorpt_T_min   0.309
_shelx_estimated_absorpt_T_max   0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   'TWINABS (Bruker, 2014)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            5844
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.831
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5844
_reflns_number_gt                5754
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'CELL_NOW (Sheldrick, 2008) and SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+28.6725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5844
_refine_ls_number_parameters     284
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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 0.71593(3) 0.54010(2) 0.76530(2) 0.01346(8) Uani 1 1 d . . . . .
H1 H 0.734(9) 0.436(6) 0.777(5) 0.03(2) Uiso 1 1 d . . . . .
Cl1 Cl 0.94498(18) 0.51153(14) 0.79566(12) 0.0236(4) Uani 1 1 d . . . . .
S1 S 0.5279(2) 0.57641(17) 0.59000(12) 0.0246(5) Uani 1 1 d . . . . .
S2 S 0.5270(2) 0.58187(17) 0.91178(13) 0.0245(5) Uani 1 1 d . . . . .
P1 P 0.70595(19) 0.52392(13) 0.63392(11) 0.0163(4) Uani 1 1 d . . . . .
P2 P 0.70068(19) 0.52213(14) 0.89349(11) 0.0172(4) Uani 1 1 d . . . . .
N1 N 0.7527(6) 0.6920(4) 0.7621(4) 0.0150(12) Uani 1 1 d . . . . .
C1 C 0.4575(7) 0.5836(6) 0.6781(5) 0.0179(10) Uani 1 1 d . U . . .
C2 C 0.5239(6) 0.5654(5) 0.7540(4) 0.0157(10) Uani 1 1 d . U . . .
C3 C 0.4567(7) 0.5859(6) 0.8135(5) 0.0182(10) Uani 1 1 d . U . . .
C4 C 0.3298(7) 0.6116(6) 0.8046(5) 0.0210(10) Uani 1 1 d . U . . .
H4 H 0.2867 0.6207 0.8487 0.025 Uiso 1 1 calc R U . . .
C5 C 0.2662(7) 0.6240(5) 0.7310(5) 0.0230(10) Uani 1 1 d . U . . .
H5 H 0.1799 0.6424 0.7244 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3307(7) 0.6091(6) 0.6675(5) 0.0211(10) Uani 1 1 d . U . . .
H6 H 0.2882 0.6163 0.6168 0.025 Uiso 1 1 calc R U . . .
C7 C 0.7062(8) 0.4041(6) 0.5953(5) 0.0208(17) Uani 1 1 d . . . . .
H7 H 0.6997 0.4079 0.5377 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5932(9) 0.3500(6) 0.6164(6) 0.0277(19) Uani 1 1 d . . . . .
H8A H 0.5850 0.2926 0.5865 0.042 Uiso 1 1 calc R U . . .
H8B H 0.5162 0.3869 0.6047 0.042 Uiso 1 1 calc R U . . .
H8C H 0.6054 0.3354 0.6717 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8301(10) 0.3538(7) 0.6241(7) 0.044(3) Uani 1 1 d . . . . .
H9A H 0.8433 0.3555 0.6807 0.066 Uiso 1 1 calc R U . . .
H9B H 0.9011 0.3844 0.6034 0.066 Uiso 1 1 calc R U . . .
H9C H 0.8248 0.2896 0.6065 0.066 Uiso 1 1 calc R U . . .
C10 C 0.8075(8) 0.5908(6) 0.5756(5) 0.0225(18) Uani 1 1 d . . . . .
H10 H 0.7961 0.6569 0.5898 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9498(10) 0.5708(8) 0.5946(6) 0.038(2) Uani 1 1 d . . . . .
H11A H 0.9711 0.5141 0.5684 0.057 Uiso 1 1 calc R U . . .
H11B H 0.9702 0.5632 0.6506 0.057 Uiso 1 1 calc R U . . .
H11C H 0.9987 0.6223 0.5771 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7695(10) 0.5849(7) 0.4872(5) 0.032(2) Uani 1 1 d . . . . .
H12A H 0.8240 0.6258 0.4609 0.048 Uiso 1 1 calc R U . . .
H12B H 0.6811 0.6040 0.4750 0.048 Uiso 1 1 calc R U . . .
H12C H 0.7795 0.5214 0.4699 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6875(8) 0.4023(6) 0.9288(5) 0.0255(19) Uani 1 1 d . . . . .
H13 H 0.6720 0.4064 0.9842 0.031 Uiso 1 1 calc R U . . .
C14 C 0.8118(10) 0.3496(7) 0.9266(6) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.7993 0.2847 0.9396 0.056 Uiso 1 1 calc R U . . .
H14B H 0.8773 0.3765 0.9642 0.056 Uiso 1 1 calc R U . . .
H14C H 0.8382 0.3538 0.8748 0.056 Uiso 1 1 calc R U . . .
C15 C 0.5764(9) 0.3509(6) 0.8863(6) 0.032(2) Uani 1 1 d . . . . .
H15A H 0.5946 0.3365 0.8338 0.047 Uiso 1 1 calc R U . . .
H15B H 0.5003 0.3893 0.8839 0.047 Uiso 1 1 calc R U . . .
H15C H 0.5625 0.2935 0.9138 0.047 Uiso 1 1 calc R U . . .
C16 C 0.8160(9) 0.5747(6) 0.9677(5) 0.0243(18) Uani 1 1 d . . . . .
H16 H 0.8976 0.5411 0.9655 0.029 Uiso 1 1 calc R U . . .
C17 C 0.8418(13) 0.6750(7) 0.9502(6) 0.045(3) Uani 1 1 d . . . . .
H17A H 0.7644 0.7112 0.9520 0.068 Uiso 1 1 calc R U . . .
H17B H 0.8692 0.6799 0.8986 0.068 Uiso 1 1 calc R U . . .
H17C H 0.9085 0.6988 0.9886 0.068 Uiso 1 1 calc R U . . .
C18 C 0.7833(14) 0.5642(10) 1.0507(5) 0.063(4) Uani 1 1 d . . . . .
H18A H 0.8430 0.6003 1.0858 0.095 Uiso 1 1 calc R U . . .
H18B H 0.7889 0.4991 1.0657 0.095 Uiso 1 1 calc R U . . .
H18C H 0.6970 0.5866 1.0536 0.095 Uiso 1 1 calc R U . . .
C19 C 0.8664(7) 0.7212(5) 0.7449(5) 0.0202(16) Uani 1 1 d . . . . .
H19 H 0.9286 0.6769 0.7356 0.024 Uiso 1 1 calc R U . . .
C20 C 0.8951(7) 0.8138(6) 0.7404(5) 0.0246(17) Uani 1 1 d . . . . .
H20 H 0.9762 0.8322 0.7284 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8076(8) 0.8784(6) 0.7531(5) 0.0272(18) Uani 1 1 d . . . . .
H21 H 0.8267 0.9422 0.7506 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6892(8) 0.8490(5) 0.7697(6) 0.0268(18) Uani 1 1 d . . . . .
H22 H 0.6250 0.8923 0.7777 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6670(8) 0.7547(5) 0.7743(5) 0.0226(17) Uani 1 1 d . . . . .
H23 H 0.5869 0.7345 0.7868 0.027 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C2 2.062(7) . ?
Ir1 N1 2.239(6) . ?
Ir1 P2 2.275(2) . ?
Ir1 P1 2.2925(19) . ?
Ir1 Cl1 2.4673(19) . ?
Ir1 H1 1.53(9) . ?
S1 C1 1.789(8) . ?
S1 P1 2.101(3) . ?
S2 C3 1.788(8) . ?
S2 P2 2.099(3) . ?
P1 C10 1.844(9) . ?
P1 C7 1.864(8) . ?
P2 C16 1.841(9) . ?
P2 C13 1.854(9) . ?
N1 C23 1.323(10) . ?
N1 C19 1.349(10) . ?
C1 C6 1.391(11) . ?
C1 C2 1.449(11) . ?
C2 C3 1.361(11) . ?
C3 C4 1.392(11) . ?
C4 C5 1.390(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.517(12) . ?
C7 C9 1.539(13) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.539(13) . ?
C10 C12 1.549(11) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.516(13) . ?
C13 C14 1.532(13) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.519(13) . ?
C16 C18 1.535(12) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.381(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.358(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(11) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ir1 N1 89.8(3) . . ?
C2 Ir1 P2 86.0(2) . . ?
N1 Ir1 P2 99.79(17) . . ?
C2 Ir1 P1 89.6(2) . . ?
N1 Ir1 P1 93.64(17) . . ?
P2 Ir1 P1 165.85(7) . . ?
C2 Ir1 Cl1 173.1(2) . . ?
N1 Ir1 Cl1 89.97(16) . . ?
P2 Ir1 Cl1 87.28(7) . . ?
P1 Ir1 Cl1 97.24(7) . . ?
C2 Ir1 H1 107(4) . . ?
N1 Ir1 H1 162(4) . . ?
P2 Ir1 H1 77(3) . . ?
P1 Ir1 H1 91(3) . . ?
Cl1 Ir1 H1 73(4) . . ?
C1 S1 P1 99.1(3) . . ?
C3 S2 P2 98.3(3) . . ?
C10 P1 C7 105.4(4) . . ?
C10 P1 S1 99.8(3) . . ?
C7 P1 S1 104.2(3) . . ?
C10 P1 Ir1 122.4(3) . . ?
C7 P1 Ir1 117.0(3) . . ?
S1 P1 Ir1 105.14(10) . . ?
C16 P2 C13 103.0(4) . . ?
C16 P2 S2 104.4(3) . . ?
C13 P2 S2 103.5(3) . . ?
C16 P2 Ir1 121.6(3) . . ?
C13 P2 Ir1 116.8(3) . . ?
S2 P2 Ir1 105.52(10) . . ?
C23 N1 C19 118.2(7) . . ?
C23 N1 Ir1 123.1(5) . . ?
C19 N1 Ir1 118.6(5) . . ?
C6 C1 C2 122.1(7) . . ?
C6 C1 S1 113.5(6) . . ?
C2 C1 S1 124.4(6) . . ?
C3 C2 C1 114.4(6) . . ?
C3 C2 Ir1 124.7(6) . . ?
C1 C2 Ir1 119.4(5) . . ?
C2 C3 C4 124.3(8) . . ?
C2 C3 S2 121.7(6) . . ?
C4 C3 S2 114.0(6) . . ?
C5 C4 C3 119.9(8) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 119.0(7) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C1 119.9(8) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C9 110.4(7) . . ?
C8 C7 P1 111.1(6) . . ?
C9 C7 P1 111.2(6) . . ?
C8 C7 H7 108.0 . . ?
C9 C7 H7 108.0 . . ?
P1 C7 H7 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 109.8(7) . . ?
C11 C10 P1 114.0(6) . . ?
C12 C10 P1 114.7(6) . . ?
C11 C10 H10 105.8 . . ?
C12 C10 H10 105.8 . . ?
P1 C10 H10 105.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 111.6(8) . . ?
C15 C13 P2 112.6(6) . . ?
C14 C13 P2 111.1(6) . . ?
C15 C13 H13 107.0 . . ?
C14 C13 H13 107.0 . . ?
P2 C13 H13 107.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 110.5(9) . . ?
C17 C16 P2 112.2(6) . . ?
C18 C16 P2 114.5(7) . . ?
C17 C16 H16 106.3 . . ?
C18 C16 H16 106.3 . . ?
P2 C16 H16 106.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 121.9(7) . . ?
N1 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 120.1(8) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 118.5(8) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C23 C22 C21 118.5(8) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
N1 C23 C22 122.8(7) . . ?
N1 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?

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
P1 S1 C1 C6 -174.4(6) . . . . ?
P1 S1 C1 C2 5.8(7) . . . . ?
C6 C1 C2 C3 -7.5(11) . . . . ?
S1 C1 C2 C3 172.4(6) . . . . ?
C6 C1 C2 Ir1 -174.2(6) . . . . ?
S1 C1 C2 Ir1 5.6(9) . . . . ?
C1 C2 C3 C4 7.5(11) . . . . ?
Ir1 C2 C3 C4 173.5(6) . . . . ?
C1 C2 C3 S2 -172.4(6) . . . . ?
Ir1 C2 C3 S2 -6.4(10) . . . . ?
P2 S2 C3 C2 -8.3(7) . . . . ?
P2 S2 C3 C4 171.8(6) . . . . ?
C2 C3 C4 C5 -4.5(13) . . . . ?
S2 C3 C4 C5 175.3(6) . . . . ?
C3 C4 C5 C6 0.9(11) . . . . ?
C4 C5 C6 C1 -1.0(11) . . . . ?
C2 C1 C6 C5 4.5(12) . . . . ?
S1 C1 C6 C5 -175.3(6) . . . . ?
C10 P1 C7 C8 -159.6(6) . . . . ?
S1 P1 C7 C8 -55.0(6) . . . . ?
Ir1 P1 C7 C8 60.5(7) . . . . ?
C10 P1 C7 C9 77.0(7) . . . . ?
S1 P1 C7 C9 -178.4(6) . . . . ?
Ir1 P1 C7 C9 -62.8(7) . . . . ?
C7 P1 C10 C11 -73.6(7) . . . . ?
S1 P1 C10 C11 178.6(6) . . . . ?
Ir1 P1 C10 C11 63.6(7) . . . . ?
C7 P1 C10 C12 54.3(7) . . . . ?
S1 P1 C10 C12 -53.5(7) . . . . ?
Ir1 P1 C10 C12 -168.5(5) . . . . ?
C16 P2 C13 C15 167.5(7) . . . . ?
S2 P2 C13 C15 59.0(7) . . . . ?
Ir1 P2 C13 C15 -56.5(7) . . . . ?
C16 P2 C13 C14 -66.5(7) . . . . ?
S2 P2 C13 C14 -175.0(6) . . . . ?
Ir1 P2 C13 C14 69.6(7) . . . . ?
C13 P2 C16 C17 180.0(8) . . . . ?
S2 P2 C16 C17 -72.1(8) . . . . ?
Ir1 P2 C16 C17 46.7(9) . . . . ?
C13 P2 C16 C18 -53.0(9) . . . . ?
S2 P2 C16 C18 54.9(9) . . . . ?
Ir1 P2 C16 C18 173.7(7) . . . . ?
C23 N1 C19 C20 0.5(12) . . . . ?
Ir1 N1 C19 C20 178.7(6) . . . . ?
N1 C19 C20 C21 -0.3(13) . . . . ?
C19 C20 C21 C22 -0.7(13) . . . . ?
C20 C21 C22 C23 1.5(13) . . . . ?
C19 N1 C23 C22 0.4(13) . . . . ?
Ir1 N1 C23 C22 -177.8(7) . . . . ?
C21 C22 C23 N1 -1.4(14) . . . . ?

_refine_diff_density_max         2.202
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.152



####################################################################### 
# 
# 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_AX2072abs
_database_code_depnum_ccdc_archive 'CCDC 2173066'
loop_
_audit_author_name
_audit_author_address
'Hans-Joachim Drexler'
;LIKAT
Germany
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H35 Cl Ir P3 S3, 0.5(C6 H6)'
_chemical_formula_sum            'C45 H38 Cl Ir P3 S3'
_chemical_formula_weight         995.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.3443(3)
_cell_length_b                   12.5535(4)
_cell_length_c                   15.6148(4)
_cell_angle_alpha                79.549(2)
_cell_angle_beta                 86.0080(10)
_cell_angle_gamma                82.805(2)
_cell_volume                     1976.07(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9146
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      66.64

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    10.046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   microfocus
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            36859
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.881
_diffrn_reflns_theta_max         66.639
_diffrn_reflns_theta_full        66.639
_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             6990
_reflns_number_gt                6398
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0362P)²+0.7226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6990
_refine_ls_number_parameters     489
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0609
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.025
_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
Ir1 Ir 0.32809(2) 0.30113(2) 0.23816(2) 0.02348(5) Uani 1 1 d D . . . .
Cl1 Cl 0.18129(8) 0.23595(6) 0.14638(5) 0.02897(15) Uani 0.94 1 d D . P . .
Cl1' Cl 0.297(3) 0.4641(17) 0.1258(16) 0.095(8) Uiso 0.06 1 d D . P . .
H1 H 0.342(6) 0.397(6) 0.177(4) 0.075(19) Uiso 0.94 1 d . . P . .
S1 S 0.66727(8) 0.29830(7) 0.20503(5) 0.03303(16) Uani 1 1 d . . . . .
S2 S 0.22816(8) 0.48337(7) 0.38116(5) 0.03403(17) Uani 1 1 d . . . . .
S3 S 0.54604(8) 0.11409(7) 0.38397(5) 0.03568(18) Uani 1 1 d . . . . .
H3S H 0.5505 0.0604 0.4558 0.054 Uiso 1 1 calc R U . . .
P1 P 0.50730(7) 0.24788(6) 0.15502(5) 0.02512(15) Uani 1 1 d . . . . .
P2 P 0.15221(8) 0.39506(6) 0.29886(5) 0.02585(15) Uani 1 1 d . . . . .
P3 P 0.35585(8) 0.14381(6) 0.34756(5) 0.02575(15) Uani 1 1 d . . . . .
C1 C 0.5828(3) 0.3760(3) 0.2808(2) 0.0282(6) Uani 1 1 d . . . . .
C2 C 0.6626(4) 0.4335(3) 0.3185(2) 0.0347(7) Uani 1 1 d . . . . .
H2 H 0.7539 0.4264 0.3050 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6089(4) 0.5013(3) 0.3760(2) 0.0371(8) Uani 1 1 d . . . . .
H3 H 0.6634 0.5393 0.4032 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4764(4) 0.5129(3) 0.3931(2) 0.0335(7) Uani 1 1 d . . . . .
H4 H 0.4386 0.5608 0.4310 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3974(3) 0.4546(3) 0.35477(19) 0.0275(6) Uani 1 1 d . . . . .
C6 C 0.4465(3) 0.3813(2) 0.29823(19) 0.0261(6) Uani 1 1 d . . . . .
C7 C 0.0529(3) 0.4997(3) 0.2254(2) 0.0305(6) Uani 1 1 d . . . . .
C8 C 0.0716(4) 0.5117(3) 0.1361(2) 0.0411(8) Uani 1 1 d . . . . .
H8 H 0.1368 0.4645 0.1113 0.049 Uiso 1 1 calc R U . . .
C9 C -0.0042(4) 0.5926(4) 0.0816(3) 0.0452(9) Uani 1 1 d . . . . .
H9 H 0.0093 0.6003 0.0201 0.054 Uiso 1 1 calc R U . . .
C10 C -0.0982(4) 0.6607(3) 0.1172(3) 0.0418(8) Uani 1 1 d . . . . .
H10 H -0.1500 0.7158 0.0803 0.050 Uiso 1 1 calc R U . . .
C11 C -0.1177(4) 0.6497(3) 0.2063(3) 0.0449(9) Uani 1 1 d . . . . .
H11 H -0.1827 0.6975 0.2306 0.054 Uiso 1 1 calc R U . . .
C12 C -0.0429(4) 0.5690(3) 0.2608(2) 0.0416(8) Uani 1 1 d . . . . .
H12 H -0.0573 0.5613 0.3223 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0254(3) 0.3264(3) 0.3669(2) 0.0293(6) Uani 1 1 d . . . . .
C14 C -0.0350(3) 0.2522(3) 0.3313(2) 0.0330(7) Uani 1 1 d . . . . .
H14 H -0.0092 0.2391 0.2742 0.040 Uiso 1 1 calc R U . . .
C15 C -0.1327(4) 0.1975(3) 0.3789(2) 0.0375(7) Uani 1 1 d . . . . .
H15 H -0.1725 0.1463 0.3547 0.045 Uiso 1 1 calc R U . . .
C16 C -0.1719(4) 0.2178(3) 0.4616(2) 0.0396(8) Uani 1 1 d . . . . .
H16 H -0.2393 0.1811 0.4940 0.048 Uiso 1 1 calc R U . . .
C17 C -0.1127(4) 0.2915(3) 0.4967(2) 0.0425(8) Uani 1 1 d . . . . .
H17 H -0.1399 0.3053 0.5534 0.051 Uiso 1 1 calc R U . . .
C18 C -0.0137(4) 0.3457(3) 0.4500(2) 0.0364(7) Uani 1 1 d . . . . .
H18 H 0.0269 0.3959 0.4749 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5545(3) 0.1044(3) 0.14945(19) 0.0302(6) Uani 1 1 d . . . . .
C20 C 0.4610(4) 0.0498(3) 0.1202(2) 0.0362(7) Uani 1 1 d . . . . .
H20 H 0.3768 0.0866 0.1073 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4911(4) -0.0581(3) 0.1099(3) 0.0433(8) Uani 1 1 d . . . . .
H21 H 0.4265 -0.0957 0.0919 0.052 Uiso 1 1 calc R U . . .
C22 C 0.6139(5) -0.1107(3) 0.1256(3) 0.0479(9) Uani 1 1 d . . . . .
H22 H 0.6344 -0.1843 0.1178 0.058 Uiso 1 1 calc R U . . .
C23 C 0.7081(5) -0.0562(4) 0.1528(3) 0.0519(10) Uani 1 1 d . . . . .
H23 H 0.7935 -0.0923 0.1624 0.062 Uiso 1 1 calc R U . . .
C24 C 0.6784(4) 0.0505(3) 0.1662(3) 0.0436(8) Uani 1 1 d . . . . .
H24 H 0.7423 0.0866 0.1868 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5160(3) 0.3080(3) 0.0395(2) 0.0299(6) Uani 1 1 d . . . . .
C26 C 0.4100(4) 0.3681(3) -0.0026(2) 0.0370(7) Uani 1 1 d . . . . .
H26 H 0.3297 0.3817 0.0292 0.044 Uiso 1 1 calc R U . . .
C27 C 0.4212(4) 0.4086(3) -0.0916(2) 0.0432(8) Uani 1 1 d . . . . .
H27 H 0.3485 0.4501 -0.1204 0.052 Uiso 1 1 calc R U . . .
C28 C 0.5374(4) 0.3887(3) -0.1383(2) 0.0427(9) Uani 1 1 d . . . . .
H28 H 0.5440 0.4145 -0.1994 0.051 Uiso 1 1 calc R U . . .
C29 C 0.6440(4) 0.3313(3) -0.0959(3) 0.0463(9) Uani 1 1 d . . . . .
H29 H 0.7247 0.3197 -0.1277 0.056 Uiso 1 1 calc R U . . .
C30 C 0.6346(4) 0.2905(3) -0.0077(2) 0.0418(8) Uani 1 1 d . . . . .
H30 H 0.7083 0.2507 0.0209 0.050 Uiso 1 1 calc R U . . .
C31 C 0.3270(4) 0.0101(3) 0.3275(2) 0.0319(7) Uani 1 1 d . . . . .
C32 C 0.4176(4) -0.0822(3) 0.3444(3) 0.0439(9) Uani 1 1 d . . . . .
H32 H 0.4987 -0.0774 0.3676 0.053 Uiso 1 1 calc R U . . .
C33 C 0.3893(5) -0.1804(3) 0.3274(3) 0.0533(11) Uani 1 1 d . . . . .
H33 H 0.4519 -0.2429 0.3383 0.064 Uiso 1 1 calc R U . . .
C34 C 0.2715(5) -0.1894(3) 0.2948(3) 0.0535(12) Uani 1 1 d . . . . .
H34 H 0.2527 -0.2579 0.2842 0.064 Uiso 1 1 calc R U . . .
C35 C 0.1807(5) -0.0984(4) 0.2775(2) 0.0473(10) Uani 1 1 d . . . . .
H35 H 0.0994 -0.1044 0.2549 0.057 Uiso 1 1 calc R U . . .
C36 C 0.2084(4) 0.0020(3) 0.2931(2) 0.0389(8) Uani 1 1 d . . . . .
H36 H 0.1467 0.0648 0.2804 0.047 Uiso 1 1 calc R U . . .
C37 C 0.2773(3) 0.1482(3) 0.4562(2) 0.0293(6) Uani 1 1 d . . . . .
C38 C 0.1792(3) 0.0844(3) 0.4900(2) 0.0329(7) Uani 1 1 d . . . . .
H38 H 0.1518 0.0353 0.4571 0.040 Uiso 1 1 calc R U . . .
C39 C 0.1212(4) 0.0921(3) 0.5716(2) 0.0386(8) Uani 1 1 d . . . . .
H39 H 0.0530 0.0491 0.5940 0.046 Uiso 1 1 calc R U . . .
C40 C 0.1617(4) 0.1617(3) 0.6206(2) 0.0440(9) Uani 1 1 d . . . . .
H40 H 0.1227 0.1659 0.6769 0.053 Uiso 1 1 calc R U . . .
C41 C 0.2594(4) 0.2254(3) 0.5871(2) 0.0427(8) Uani 1 1 d . . . . .
H41 H 0.2869 0.2739 0.6205 0.051 Uiso 1 1 calc R U . . .
C42 C 0.3177(4) 0.2190(3) 0.5051(2) 0.0350(7) Uani 1 1 d . . . . .
H42 H 0.3849 0.2629 0.4825 0.042 Uiso 1 1 calc R U . . .
C43 C 0.9903(5) 0.1031(4) 1.0200(3) 0.0497(10) Uani 1 1 d . . . . .
H43 H 0.9825 0.1743 1.0340 0.060 Uiso 1 1 calc R U . . .
C44 C 0.9185(5) 0.0822(4) 0.9546(3) 0.0525(10) Uani 1 1 d . . . . .
H44 H 0.8627 0.1394 0.9228 0.063 Uiso 1 1 calc R U . . .
C45 C 0.9278(5) -0.0210(4) 0.9355(3) 0.0513(10) Uani 1 1 d . . . . .
H45 H 0.8771 -0.0354 0.8913 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C6 2.050(3) . ?
Ir1 P2 2.2862(8) . ?
Ir1 P1 2.2888(8) . ?
Ir1 P3 2.3671(7) . ?
Ir1 Cl1' 2.445(10) . ?
Ir1 Cl1 2.4636(7) . ?
Ir1 H1 1.41(6) . ?
Cl1' H1 1.13(7) . ?
S1 C1 1.782(3) . ?
S1 P1 2.0905(11) . ?
S2 C5 1.777(3) . ?
S2 P2 2.0912(11) . ?
S3 P3 2.0561(11) . ?
S3 H3S 1.2000 . ?
P1 C19 1.822(3) . ?
P1 C25 1.826(3) . ?
P2 C13 1.831(3) . ?
P2 C7 1.837(3) . ?
P3 C31 1.827(3) . ?
P3 C37 1.837(3) . ?
C1 C2 1.386(5) . ?
C1 C6 1.413(5) . ?
C2 C3 1.389(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(5) . ?
C7 C8 1.379(5) . ?
C7 C12 1.387(5) . ?
C8 C9 1.396(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.386(5) . ?
C13 C14 1.396(5) . ?
C14 C15 1.388(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.391(5) . ?
C19 C20 1.399(5) . ?
C20 C21 1.386(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.384(5) . ?
C25 C30 1.400(5) . ?
C26 C27 1.393(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.394(6) . ?
C31 C36 1.395(6) . ?
C32 C33 1.377(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.387(5) . ?
C37 C42 1.390(5) . ?
C38 C39 1.384(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C45 1.367(7) 2_757 ?
C43 C44 1.385(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(7) . ?
C44 H44 0.9500 . ?
C45 C43 1.367(7) 2_757 ?
C45 H45 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Ir1 P2 88.36(10) . . ?
C6 Ir1 P1 87.91(10) . . ?
P2 Ir1 P1 165.74(3) . . ?
C6 Ir1 P3 91.88(8) . . ?
P2 Ir1 P3 99.69(3) . . ?
P1 Ir1 P3 94.19(3) . . ?
C6 Ir1 Cl1' 88.3(8) . . ?
P2 Ir1 Cl1' 79.8(8) . . ?
P1 Ir1 Cl1' 86.4(8) . . ?
P3 Ir1 Cl1' 179.4(8) . . ?
C6 Ir1 Cl1 169.52(8) . . ?
P2 Ir1 Cl1 89.64(3) . . ?
P1 Ir1 Cl1 91.54(3) . . ?
P3 Ir1 Cl1 98.60(3) . . ?
Cl1' Ir1 Cl1 81.3(8) . . ?
C6 Ir1 H1 77(3) . . ?
P2 Ir1 H1 88(3) . . ?
P1 Ir1 H1 78(3) . . ?
P3 Ir1 H1 166(3) . . ?
Cl1' Ir1 H1 14(3) . . ?
Cl1 Ir1 H1 93(3) . . ?
Ir1 Cl1' H1 18(3) . . ?
C1 S1 P1 99.11(11) . . ?
C5 S2 P2 99.60(11) . . ?
P3 S3 H3S 109.5 . . ?
C19 P1 C25 100.70(15) . . ?
C19 P1 S1 104.96(12) . . ?
C25 P1 S1 103.97(11) . . ?
C19 P1 Ir1 120.90(11) . . ?
C25 P1 Ir1 118.17(12) . . ?
S1 P1 Ir1 106.35(4) . . ?
C13 P2 C7 101.09(15) . . ?
C13 P2 S2 104.13(12) . . ?
C7 P2 S2 103.79(12) . . ?
C13 P2 Ir1 122.33(11) . . ?
C7 P2 Ir1 117.49(11) . . ?
S2 P2 Ir1 105.95(4) . . ?
C31 P3 C37 102.92(15) . . ?
C31 P3 S3 101.45(13) . . ?
C37 P3 S3 97.79(11) . . ?
C31 P3 Ir1 121.48(11) . . ?
C37 P3 Ir1 118.99(11) . . ?
S3 P3 Ir1 110.43(4) . . ?
C2 C1 C6 123.3(3) . . ?
C2 C1 S1 113.7(3) . . ?
C6 C1 S1 123.0(2) . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 123.3(3) . . ?
C4 C5 S2 113.8(3) . . ?
C6 C5 S2 122.9(2) . . ?
C1 C6 C5 113.9(3) . . ?
C1 C6 Ir1 123.1(2) . . ?
C5 C6 Ir1 122.8(2) . . ?
C8 C7 C12 119.1(3) . . ?
C8 C7 P2 121.7(3) . . ?
C12 C7 P2 119.2(3) . . ?
C7 C8 C9 120.7(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 120.0(3) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C18 C13 C14 119.4(3) . . ?
C18 C13 P2 123.4(3) . . ?
C14 C13 P2 117.1(3) . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 119.7(4) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C24 C19 C20 119.5(3) . . ?
C24 C19 P1 124.0(3) . . ?
C20 C19 P1 116.3(3) . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
C26 C25 C30 119.5(3) . . ?
C26 C25 P1 122.5(3) . . ?
C30 C25 P1 118.0(3) . . ?
C25 C26 C27 119.9(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.6(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
C32 C31 C36 119.6(3) . . ?
C32 C31 P3 123.0(3) . . ?
C36 C31 P3 117.4(3) . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.9(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 119.9(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C38 C37 C42 119.6(3) . . ?
C38 C37 P3 122.2(3) . . ?
C42 C37 P3 118.1(3) . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.6(3) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 120.5(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 119.7(3) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C45 C43 C44 119.7(4) 2_757 . ?
C45 C43 H43 120.2 2_757 . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C43 C45 C44 120.1(4) 2_757 . ?
C43 C45 H45 120.0 2_757 . ?
C44 C45 H45 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 S1 C1 C2 -172.3(2) . . . . ?
P1 S1 C1 C6 5.6(3) . . . . ?
C6 C1 C2 C3 -0.7(5) . . . . ?
S1 C1 C2 C3 177.2(3) . . . . ?
C1 C2 C3 C4 -1.7(5) . . . . ?
C2 C3 C4 C5 1.8(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C3 C4 C5 S2 -177.9(3) . . . . ?
P2 S2 C5 C4 173.3(2) . . . . ?
P2 S2 C5 C6 -5.2(3) . . . . ?
C2 C1 C6 C5 2.8(4) . . . . ?
S1 C1 C6 C5 -174.9(2) . . . . ?
C2 C1 C6 Ir1 177.3(2) . . . . ?
S1 C1 C6 Ir1 -0.4(4) . . . . ?
C4 C5 C6 C1 -2.7(4) . . . . ?
S2 C5 C6 C1 175.6(2) . . . . ?
C4 C5 C6 Ir1 -177.2(2) . . . . ?
S2 C5 C6 Ir1 1.1(4) . . . . ?
C13 P2 C7 C8 -127.0(3) . . . . ?
S2 P2 C7 C8 125.3(3) . . . . ?
Ir1 P2 C7 C8 8.7(4) . . . . ?
C13 P2 C7 C12 53.4(3) . . . . ?
S2 P2 C7 C12 -54.3(3) . . . . ?
Ir1 P2 C7 C12 -170.8(3) . . . . ?
C12 C7 C8 C9 0.2(6) . . . . ?
P2 C7 C8 C9 -179.4(3) . . . . ?
C7 C8 C9 C10 0.0(7) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C8 C7 C12 C11 -0.5(6) . . . . ?
P2 C7 C12 C11 179.1(3) . . . . ?
C10 C11 C12 C7 0.6(7) . . . . ?
C7 P2 C13 C18 -100.5(3) . . . . ?
S2 P2 C13 C18 6.9(3) . . . . ?
Ir1 P2 C13 C18 126.6(3) . . . . ?
C7 P2 C13 C14 78.4(3) . . . . ?
S2 P2 C13 C14 -174.1(2) . . . . ?
Ir1 P2 C13 C14 -54.5(3) . . . . ?
C18 C13 C14 C15 -0.6(5) . . . . ?
P2 C13 C14 C15 -179.6(3) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C14 C13 C18 C17 -0.2(5) . . . . ?
P2 C13 C18 C17 178.8(3) . . . . ?
C16 C17 C18 C13 0.5(6) . . . . ?
C25 P1 C19 C24 100.9(3) . . . . ?
S1 P1 C19 C24 -6.8(3) . . . . ?
Ir1 P1 C19 C24 -126.8(3) . . . . ?
C25 P1 C19 C20 -74.2(3) . . . . ?
S1 P1 C19 C20 178.0(2) . . . . ?
Ir1 P1 C19 C20 58.1(3) . . . . ?
C24 C19 C20 C21 1.4(5) . . . . ?
P1 C19 C20 C21 176.8(3) . . . . ?
C19 C20 C21 C22 -2.2(6) . . . . ?
C20 C21 C22 C23 0.8(6) . . . . ?
C21 C22 C23 C24 1.4(7) . . . . ?
C22 C23 C24 C19 -2.1(7) . . . . ?
C20 C19 C24 C23 0.7(6) . . . . ?
P1 C19 C24 C23 -174.3(3) . . . . ?
C19 P1 C25 C26 121.9(3) . . . . ?
S1 P1 C25 C26 -129.6(3) . . . . ?
Ir1 P1 C25 C26 -12.1(3) . . . . ?
C19 P1 C25 C30 -57.1(3) . . . . ?
S1 P1 C25 C30 51.4(3) . . . . ?
Ir1 P1 C25 C30 168.9(3) . . . . ?
C30 C25 C26 C27 1.4(6) . . . . ?
P1 C25 C26 C27 -177.6(3) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
C26 C27 C28 C29 -2.0(6) . . . . ?
C27 C28 C29 C30 2.0(7) . . . . ?
C28 C29 C30 C25 -0.4(7) . . . . ?
C26 C25 C30 C29 -1.3(6) . . . . ?
P1 C25 C30 C29 177.7(3) . . . . ?
C37 P3 C31 C32 -95.4(3) . . . . ?
S3 P3 C31 C32 5.4(3) . . . . ?
Ir1 P3 C31 C32 128.2(3) . . . . ?
C37 P3 C31 C36 84.9(3) . . . . ?
S3 P3 C31 C36 -174.2(2) . . . . ?
Ir1 P3 C31 C36 -51.4(3) . . . . ?
C36 C31 C32 C33 -0.2(6) . . . . ?
P3 C31 C32 C33 -179.8(3) . . . . ?
C31 C32 C33 C34 -0.9(6) . . . . ?
C32 C33 C34 C35 1.0(6) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C35 C36 C31 -1.0(5) . . . . ?
C32 C31 C36 C35 1.1(5) . . . . ?
P3 C31 C36 C35 -179.3(3) . . . . ?
C31 P3 C37 C38 -23.0(3) . . . . ?
S3 P3 C37 C38 -126.7(3) . . . . ?
Ir1 P3 C37 C38 114.7(3) . . . . ?
C31 P3 C37 C42 157.7(3) . . . . ?
S3 P3 C37 C42 54.0(3) . . . . ?
Ir1 P3 C37 C42 -64.6(3) . . . . ?
C42 C37 C38 C39 0.6(5) . . . . ?
P3 C37 C38 C39 -178.7(3) . . . . ?
C37 C38 C39 C40 -1.1(6) . . . . ?
C38 C39 C40 C41 1.1(6) . . . . ?
C39 C40 C41 C42 -0.6(6) . . . . ?
C40 C41 C42 C37 0.1(6) . . . . ?
C38 C37 C42 C41 -0.1(5) . . . . ?
P3 C37 C42 C41 179.2(3) . . . . ?
C45 C43 C44 C45 1.2(8) 2_757 . . . ?
C43 C44 C45 C43 -1.2(8) . . . 2_757 ?

_refine_diff_density_max         0.837
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.089



####################################################################### 
# 
# 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_AX2209abs_a
_database_code_depnum_ccdc_archive 'CCDC 2173068'
loop_
_audit_author_name
_audit_author_address
'Hans-Joachim Drexler'
;LIKAT
Germany
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H64 Cl2 Ir2 P4 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H68 Cl6 Ir2 P4 S4'
_chemical_formula_weight         1374.18

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.2654(10)
_cell_length_b                   12.1056(14)
_cell_length_c                   13.1927(15)
_cell_angle_alpha                114.974(4)
_cell_angle_beta                 106.744(4)
_cell_angle_gamma                96.813(4)
_cell_volume                     1234.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9002
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      34.93

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.133
_exptl_absorpt_coefficient_mu    6.037
_shelx_estimated_absorpt_T_min   0.288
_shelx_estimated_absorpt_T_max   0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5510
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            46559
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.837
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4859
_reflns_number_gt                4753
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0178P)²+1.1097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4859
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0136
_refine_ls_wR_factor_ref         0.0342
_refine_ls_wR_factor_gt          0.0339
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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 0.40916(2) 0.49529(2) 0.81844(2) 0.01285(3) Uani 1 1 d . . . . .
Cl1 Cl 0.14929(6) 0.34953(5) 0.67412(5) 0.02069(11) Uani 1 1 d . . . . .
S1 S 0.54166(7) 0.78606(6) 0.83436(6) 0.02543(12) Uani 1 1 d . . . . .
S2 S 0.70819(6) 0.46178(5) 1.02254(4) 0.01461(10) Uani 1 1 d . . . . .
P1 P 0.53718(6) 0.35009(5) 0.84126(5) 0.01357(10) Uani 1 1 d . . . . .
P2 P 0.33275(6) 0.64677(5) 0.77120(5) 0.01543(11) Uani 1 1 d . . . . .
C1 C 0.6735(2) 0.7336(2) 0.92057(19) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.8250(3) 0.8150(2) 0.9858(2) 0.0195(4) Uani 1 1 d . . . . .
H2 H 0.8517 0.8885 0.9779 0.023 Uiso 1 1 calc R U . . .
C3 C 0.9370(3) 0.7892(2) 1.0622(2) 0.0216(5) Uani 1 1 d . . . . .
H3 H 1.0403 0.8447 1.1066 0.026 Uiso 1 1 calc R U . . .
C4 C 0.8968(3) 0.6819(2) 1.0731(2) 0.0198(4) Uani 1 1 d . . . . .
H4 H 0.9719 0.6636 1.1257 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7452(2) 0.60121(19) 1.00612(19) 0.0156(4) Uani 1 1 d . . . . .
C6 C 0.6262(2) 0.62092(19) 0.92569(18) 0.0148(4) Uani 1 1 d . . . . .
C7 C 0.2014(3) 0.7273(2) 0.8404(2) 0.0226(5) Uani 1 1 d . . . . .
H7 H 0.2248 0.7233 0.9175 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2214(3) 0.8679(2) 0.8770(2) 0.0301(5) Uani 1 1 d . . . . .
H8A H 0.1888 0.8778 0.8045 0.045 Uiso 1 1 calc R U . . .
H8B H 0.3317 0.9154 0.9265 0.045 Uiso 1 1 calc R U . . .
H8C H 0.1564 0.9006 0.9236 0.045 Uiso 1 1 calc R U . . .
C9 C 0.0307(3) 0.6489(3) 0.7636(3) 0.0349(6) Uani 1 1 d . . . . .
H9A H -0.0350 0.6789 0.8102 0.052 Uiso 1 1 calc R U . . .
H9B H 0.0225 0.5595 0.7405 0.052 Uiso 1 1 calc R U . . .
H9C H -0.0046 0.6582 0.6908 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2457(3) 0.6014(2) 0.6094(2) 0.0215(5) Uani 1 1 d . . . . .
H10 H 0.1391 0.5420 0.5757 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2237(3) 0.7145(3) 0.5876(2) 0.0333(6) Uani 1 1 d . . . . .
H11A H 0.3257 0.7768 0.6226 0.050 Uiso 1 1 calc R U . . .
H11B H 0.1536 0.7539 0.6257 0.050 Uiso 1 1 calc R U . . .
H11C H 0.1777 0.6848 0.5007 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3395(3) 0.5300(3) 0.5394(2) 0.0323(6) Uani 1 1 d . . . . .
H12A H 0.3807 0.4762 0.5724 0.048 Uiso 0.5 1 calc R U P . .
H12B H 0.4268 0.5908 0.5467 0.048 Uiso 0.5 1 calc R U P . .
H12C H 0.2713 0.4769 0.4542 0.048 Uiso 0.5 1 calc R U P . .
H12D H 0.3385 0.5531 0.4765 0.048 Uiso 0.5 1 calc R U P . .
H12E H 0.2924 0.4385 0.5022 0.048 Uiso 0.5 1 calc R U P . .
H12F H 0.4479 0.5524 0.5946 0.048 Uiso 0.5 1 calc R U P . .
C13 C 0.4627(3) 0.2014(2) 0.8428(2) 0.0174(4) Uani 1 1 d . . . . .
H13 H 0.4568 0.2281 0.9240 0.021 Uiso 1 1 calc R U . . .
C14 C 0.5692(3) 0.1125(2) 0.8300(2) 0.0244(5) Uani 1 1 d . . . . .
H14A H 0.5317 0.0459 0.8475 0.037 Uiso 1 1 calc R U . . .
H14B H 0.6768 0.1611 0.8869 0.037 Uiso 1 1 calc R U . . .
H14C H 0.5671 0.0738 0.7475 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2955(3) 0.1277(2) 0.7506(2) 0.0249(5) Uani 1 1 d . . . . .
H15A H 0.2971 0.0879 0.6692 0.037 Uiso 1 1 calc R U . . .
H15B H 0.2296 0.1859 0.7564 0.037 Uiso 1 1 calc R U . . .
H15C H 0.2529 0.0620 0.7674 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6556(3) 0.3033(2) 0.74598(19) 0.0179(4) Uani 1 1 d . . . . .
H16 H 0.7167 0.2493 0.7693 0.021 Uiso 1 1 calc R U . . .
C17 C 0.7722(3) 0.4126(2) 0.7574(2) 0.0215(5) Uani 1 1 d . . . . .
H17A H 0.8289 0.3784 0.7042 0.032 Uiso 1 1 calc R U . . .
H17B H 0.8469 0.4625 0.8411 0.032 Uiso 1 1 calc R U . . .
H17C H 0.7154 0.4668 0.7343 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5421(3) 0.2206(2) 0.6138(2) 0.0252(5) Uani 1 1 d . . . . .
H18A H 0.4775 0.2702 0.5893 0.038 Uiso 1 1 calc R U . . .
H18B H 0.4743 0.1464 0.6058 0.038 Uiso 1 1 calc R U . . .
H18C H 0.6023 0.1925 0.5620 0.038 Uiso 1 1 calc R U . . .
C21 C 0.1173(4) 0.0860(3) 0.3946(3) 0.0453(8) Uani 1 1 d . . . . .
H21A H 0.0037 0.0711 0.3530 0.054 Uiso 1 1 calc R U . . .
H21B H 0.1496 0.1551 0.4784 0.054 Uiso 1 1 calc R U . . .
Cl21 Cl 0.15093(10) -0.05340(7) 0.39755(7) 0.04756(18) Uani 1 1 d . . . . .
Cl22 Cl 0.22146(11) 0.13372(8) 0.32030(8) 0.0537(2) Uani 1 1 d . . . . .
H1 H 0.456(4) 0.465(3) 0.718(3) 0.043(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C6 2.043(2) . ?
Ir1 P2 2.2958(6) . ?
Ir1 P1 2.3072(6) . ?
Ir1 Cl1 2.4597(6) . ?
Ir1 S2 2.5261(5) 2_667 ?
Ir1 H1 1.43(3) . ?
S1 C1 1.784(2) . ?
S1 P2 2.0962(8) . ?
S2 C5 1.797(2) . ?
S2 P1 2.1532(8) . ?
S2 Ir1 2.5261(5) 2_667 ?
P1 C16 1.856(2) . ?
P1 C13 1.860(2) . ?
P2 C10 1.850(2) . ?
P2 C7 1.854(2) . ?
C1 C2 1.393(3) . ?
C1 C6 1.417(3) . ?
C2 C3 1.390(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(3) . ?
C7 C9 1.528(4) . ?
C7 C8 1.531(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.523(3) . ?
C10 C11 1.537(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 C15 1.531(3) . ?
C13 C14 1.534(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.529(3) . ?
C16 C18 1.539(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 Cl22 1.766(4) . ?
C21 Cl21 1.766(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Ir1 P2 88.43(6) . . ?
C6 Ir1 P1 83.40(6) . . ?
P2 Ir1 P1 163.45(2) . . ?
C6 Ir1 Cl1 174.42(6) . . ?
P2 Ir1 Cl1 87.76(2) . . ?
P1 Ir1 Cl1 99.23(2) . . ?
C6 Ir1 S2 98.75(6) . 2_667 ?
P2 Ir1 S2 95.536(18) . 2_667 ?
P1 Ir1 S2 99.910(18) . 2_667 ?
Cl1 Ir1 S2 85.689(19) . 2_667 ?
C6 Ir1 H1 87.9(13) . . ?
P2 Ir1 H1 81.8(13) . . ?
P1 Ir1 H1 83.5(13) . . ?
Cl1 Ir1 H1 87.5(13) . . ?
S2 Ir1 H1 172.8(13) 2_667 . ?
C1 S1 P2 99.67(8) . . ?
C5 S2 P1 93.22(7) . . ?
C5 S2 Ir1 108.99(7) . 2_667 ?
P1 S2 Ir1 113.20(3) . 2_667 ?
C16 P1 C13 103.06(10) . . ?
C16 P1 S2 104.44(7) . . ?
C13 P1 S2 100.91(7) . . ?
C16 P1 Ir1 113.41(7) . . ?
C13 P1 Ir1 129.98(7) . . ?
S2 P1 Ir1 101.74(3) . . ?
C10 P2 C7 105.83(11) . . ?
C10 P2 S1 103.13(8) . . ?
C7 P2 S1 107.08(8) . . ?
C10 P2 Ir1 117.36(8) . . ?
C7 P2 Ir1 117.19(7) . . ?
S1 P2 Ir1 104.92(3) . . ?
C2 C1 C6 123.0(2) . . ?
C2 C1 S1 114.30(16) . . ?
C6 C1 S1 122.65(16) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 124.2(2) . . ?
C4 C5 S2 115.52(16) . . ?
C6 C5 S2 120.22(16) . . ?
C5 C6 C1 113.80(19) . . ?
C5 C6 Ir1 123.87(15) . . ?
C1 C6 Ir1 122.24(15) . . ?
C9 C7 C8 111.6(2) . . ?
C9 C7 P2 109.86(16) . . ?
C8 C7 P2 118.74(17) . . ?
C9 C7 H7 105.1 . . ?
C8 C7 H7 105.1 . . ?
P2 C7 H7 105.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 110.3(2) . . ?
C12 C10 P2 111.77(16) . . ?
C11 C10 P2 113.17(17) . . ?
C12 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
P2 C10 H10 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12D 109.5 . . ?
H12A C12 H12D 141.1 . . ?
H12B C12 H12D 56.3 . . ?
H12C C12 H12D 56.3 . . ?
C10 C12 H12E 109.5 . . ?
H12A C12 H12E 56.3 . . ?
H12B C12 H12E 141.1 . . ?
H12C C12 H12E 56.3 . . ?
H12D C12 H12E 109.5 . . ?
C10 C12 H12F 109.5 . . ?
H12A C12 H12F 56.3 . . ?
H12B C12 H12F 56.3 . . ?
H12C C12 H12F 141.1 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C15 C13 C14 109.96(18) . . ?
C15 C13 P1 112.67(15) . . ?
C14 C13 P1 115.24(15) . . ?
C15 C13 H13 106.1 . . ?
C14 C13 H13 106.1 . . ?
P1 C13 H13 106.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 109.94(18) . . ?
C17 C16 P1 115.63(15) . . ?
C18 C16 P1 108.12(15) . . ?
C17 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
P1 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cl22 C21 Cl21 112.04(16) . . ?
Cl22 C21 H21A 109.2 . . ?
Cl21 C21 H21A 109.2 . . ?
Cl22 C21 H21B 109.2 . . ?
Cl21 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?

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
P2 S1 C1 C2 -174.25(15) . . . . ?
P2 S1 C1 C6 3.46(19) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
S1 C1 C2 C3 176.28(17) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C3 C4 C5 S2 177.58(17) . . . . ?
P1 S2 C5 C4 -149.05(16) . . . . ?
Ir1 S2 C5 C4 95.06(16) 2_667 . . . ?
P1 S2 C5 C6 28.59(17) . . . . ?
Ir1 S2 C5 C6 -87.31(17) 2_667 . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
S2 C5 C6 C1 -178.79(15) . . . . ?
C4 C5 C6 Ir1 175.24(16) . . . . ?
S2 C5 C6 Ir1 -2.2(2) . . . . ?
C2 C1 C6 C5 2.0(3) . . . . ?
S1 C1 C6 C5 -175.46(15) . . . . ?
C2 C1 C6 Ir1 -174.63(16) . . . . ?
S1 C1 C6 Ir1 7.9(3) . . . . ?
C10 P2 C7 C9 47.45(19) . . . . ?
S1 P2 C7 C9 156.97(15) . . . . ?
Ir1 P2 C7 C9 -85.60(18) . . . . ?
C10 P2 C7 C8 -82.7(2) . . . . ?
S1 P2 C7 C8 26.8(2) . . . . ?
Ir1 P2 C7 C8 144.26(16) . . . . ?
C7 P2 C10 C12 -178.27(18) . . . . ?
S1 P2 C10 C12 69.41(18) . . . . ?
Ir1 P2 C10 C12 -45.3(2) . . . . ?
C7 P2 C10 C11 56.5(2) . . . . ?
S1 P2 C10 C11 -55.83(18) . . . . ?
Ir1 P2 C10 C11 -170.56(15) . . . . ?
C16 P1 C13 C15 -97.81(17) . . . . ?
S2 P1 C13 C15 154.42(15) . . . . ?
Ir1 P1 C13 C15 38.81(19) . . . . ?
C16 P1 C13 C14 29.50(19) . . . . ?
S2 P1 C13 C14 -78.28(16) . . . . ?
Ir1 P1 C13 C14 166.12(13) . . . . ?
C13 P1 C16 C17 -162.25(16) . . . . ?
S2 P1 C16 C17 -57.16(17) . . . . ?
Ir1 P1 C16 C17 52.74(18) . . . . ?
C13 P1 C16 C18 74.04(17) . . . . ?
S2 P1 C16 C18 179.13(14) . . . . ?
Ir1 P1 C16 C18 -70.97(16) . . . . ?

_refine_diff_density_max         1.147
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_ax2195abs_sq
_database_code_depnum_ccdc_archive 'CCDC 2173067'
loop_
_audit_author_name
_audit_author_address
'Hans-Joachim Drexler'
;LIKAT
Germany
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H29 Cl Ir N P2 S2 [+ solvent]'
_chemical_formula_sum            'C35 H29 Cl Ir N P2 S2 [+ solvent]'
_chemical_formula_weight         817.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.5040(10)
_cell_length_b                   16.0049(18)
_cell_length_c                   21.892(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.492(3)
_cell_angle_gamma                90
_cell_volume                     3284.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      29.32

_exptl_crystal_description       'part of block'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.123
_exptl_absorpt_coefficient_mu    4.397
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6\&s30
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            93158
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.584
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7552
_reflns_number_gt                6203
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0263P)²+7.1078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7552
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.004
_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 0.31270(2) 0.26164(2) 0.29589(2) 0.01475(5) Uani 1 1 d . . . . .
H1 H 0.443(4) 0.312(2) 0.3123(18) 0.011(10) Uiso 1 1 d . . . . .
Cl1 Cl 0.20466(12) 0.38388(6) 0.23903(5) 0.0240(2) Uani 1 1 d . . . . .
S2 S 0.48581(13) 0.10194(7) 0.23008(5) 0.0240(2) Uani 1 1 d . . . . .
S1 S 0.34744(13) 0.22075(7) 0.45417(5) 0.0280(3) Uani 1 1 d . . . . .
P1 P 0.24710(12) 0.30294(7) 0.38594(5) 0.0179(2) Uani 1 1 d . . . . .
P2 P 0.38772(11) 0.21789(6) 0.20768(5) 0.0168(2) Uani 1 1 d . . . . .
N1 N 0.1166(3) 0.1871(2) 0.27109(16) 0.0170(7) Uani 1 1 d . . . . .
C1 C 0.4299(5) 0.1518(3) 0.4066(2) 0.0210(9) Uani 1 1 d . . . . .
C2 C 0.5018(5) 0.0841(3) 0.4378(2) 0.0264(10) Uani 1 1 d . . . . .
H2 H 0.5041 0.0775 0.4810 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5692(5) 0.0272(3) 0.4056(2) 0.0291(11) Uani 1 1 d . . . . .
H3 H 0.6192 -0.0185 0.4269 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5649(5) 0.0357(3) 0.3425(2) 0.0257(10) Uani 1 1 d . . . . .
H4 H 0.6117 -0.0037 0.3202 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4910(4) 0.1028(3) 0.31214(19) 0.0185(9) Uani 1 1 d . . . . .
C6 C 0.4197(4) 0.1647(2) 0.34177(19) 0.0170(8) Uani 1 1 d . . . . .
C7 C 0.2927(4) 0.4057(3) 0.4188(2) 0.0208(9) Uani 1 1 d . . . . .
C8 C 0.3630(5) 0.4638(3) 0.3878(2) 0.0296(11) Uani 1 1 d . . . . .
H8 H 0.3914 0.4497 0.3495 0.036 Uiso 1 1 calc R U . . .
C9 C 0.3916(6) 0.5426(3) 0.4128(2) 0.0367(12) Uani 1 1 d . . . . .
H9 H 0.4385 0.5826 0.3912 0.044 Uiso 1 1 calc R U . . .
C10 C 0.3527(5) 0.5636(3) 0.4688(2) 0.0315(11) Uani 1 1 d . . . . .
H10 H 0.3739 0.6175 0.4861 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2827(5) 0.5059(3) 0.4996(2) 0.0336(12) Uani 1 1 d . . . . .
H11 H 0.2551 0.5201 0.5380 0.040 Uiso 1 1 calc R U . . .
C12 C 0.2528(5) 0.4277(3) 0.4749(2) 0.0310(11) Uani 1 1 d . . . . .
H12 H 0.2044 0.3883 0.4964 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0566(5) 0.2965(3) 0.3884(2) 0.0210(9) Uani 1 1 d . . . . .
C14 C -0.0294(5) 0.3650(3) 0.3690(2) 0.0270(10) Uani 1 1 d . . . . .
H14 H 0.0127 0.4154 0.3578 0.032 Uiso 1 1 calc R U . . .
C15 C -0.1759(5) 0.3602(3) 0.3660(2) 0.0315(11) Uani 1 1 d . . . . .
H15 H -0.2338 0.4074 0.3532 0.038 Uiso 1 1 calc R U . . .
C16 C -0.2379(5) 0.2867(4) 0.3814(2) 0.0386(13) Uani 1 1 d . . . . .
H16 H -0.3385 0.2839 0.3793 0.046 Uiso 1 1 calc R U . . .
C17 C -0.1550(6) 0.2174(3) 0.4000(3) 0.0396(13) Uani 1 1 d . . . . .
H17 H -0.1980 0.1669 0.4105 0.047 Uiso 1 1 calc R U . . .
C18 C -0.0076(5) 0.2223(3) 0.4032(2) 0.0279(10) Uani 1 1 d . . . . .
H18 H 0.0499 0.1748 0.4156 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2436(5) 0.1966(3) 0.14327(18) 0.0198(9) Uani 1 1 d . . . . .
C20 C 0.1868(5) 0.2638(3) 0.1071(2) 0.0251(9) Uani 1 1 d . . . . .
H20 H 0.2326 0.3167 0.1118 0.030 Uiso 1 1 calc R U . . .
C21 C 0.0636(5) 0.2535(3) 0.0645(2) 0.0298(11) Uani 1 1 d . . . . .
H21 H 0.0253 0.2994 0.0397 0.036 Uiso 1 1 calc R U . . .
C22 C -0.0040(5) 0.1772(3) 0.0576(2) 0.0322(11) Uani 1 1 d . . . . .
H22 H -0.0882 0.1707 0.0279 0.039 Uiso 1 1 calc R U . . .
C23 C 0.0504(5) 0.1098(3) 0.0940(2) 0.0309(11) Uani 1 1 d . . . . .
H23 H 0.0029 0.0574 0.0897 0.037 Uiso 1 1 calc R U . . .
C24 C 0.1750(5) 0.1195(3) 0.1367(2) 0.0255(10) Uani 1 1 d . . . . .
H24 H 0.2132 0.0735 0.1614 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5165(5) 0.2789(3) 0.1734(2) 0.0216(9) Uani 1 1 d . . . . .
C26 C 0.6009(5) 0.3372(3) 0.2096(2) 0.0299(11) Uani 1 1 d . . . . .
H26 H 0.5835 0.3490 0.2503 0.036 Uiso 1 1 calc R U . . .
C27 C 0.7104(6) 0.3785(3) 0.1870(3) 0.0362(12) Uani 1 1 d . . . . .
H27 H 0.7693 0.4172 0.2124 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7329(6) 0.3627(3) 0.1271(3) 0.0418(14) Uani 1 1 d . . . . .
H28 H 0.8069 0.3911 0.1113 0.050 Uiso 1 1 calc R U . . .
C29 C 0.6488(5) 0.3060(3) 0.0904(2) 0.0335(12) Uani 1 1 d . . . . .
H29 H 0.6654 0.2952 0.0495 0.040 Uiso 1 1 calc R U . . .
C30 C 0.5398(5) 0.2645(3) 0.1130(2) 0.0253(9) Uani 1 1 d . . . . .
H30 H 0.4808 0.2263 0.0872 0.030 Uiso 1 1 calc R U . . .
C31 C -0.0033(5) 0.2193(3) 0.2387(2) 0.0227(9) Uani 1 1 d . . . . .
H31 H -0.0034 0.2763 0.2266 0.027 Uiso 1 1 calc R U . . .
C32 C -0.1255(5) 0.1736(3) 0.2224(2) 0.0290(11) Uani 1 1 d . . . . .
H32 H -0.2085 0.1988 0.1997 0.035 Uiso 1 1 calc R U . . .
C33 C -0.1270(5) 0.0902(3) 0.2393(2) 0.0298(11) Uani 1 1 d . . . . .
H33 H -0.2099 0.0569 0.2278 0.036 Uiso 1 1 calc R U . . .
C34 C -0.0040(5) 0.0565(3) 0.2736(2) 0.0292(11) Uani 1 1 d . . . . .
H34 H -0.0017 -0.0002 0.2865 0.035 Uiso 1 1 calc R U . . .
C35 C 0.1141(5) 0.1066(3) 0.2886(2) 0.0235(10) Uani 1 1 d . . . . .
H35 H 0.1976 0.0833 0.3124 0.028 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C6 2.028(4) . ?
Ir1 N1 2.204(3) . ?
Ir1 P1 2.2620(11) . ?
Ir1 P2 2.2764(11) . ?
Ir1 Cl1 2.4515(10) . ?
Ir1 H1 1.47(4) . ?
S2 C5 1.789(4) . ?
S2 P2 2.0981(15) . ?
S1 C1 1.784(4) . ?
S1 P1 2.0980(16) . ?
P1 C7 1.818(4) . ?
P1 C13 1.824(4) . ?
P2 C25 1.821(4) . ?
P2 C19 1.828(4) . ?
N1 C31 1.341(5) . ?
N1 C35 1.346(5) . ?
C1 C2 1.397(6) . ?
C1 C6 1.422(6) . ?
C2 C3 1.373(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(6) . ?
C7 C8 1.386(6) . ?
C7 C12 1.389(6) . ?
C8 C9 1.383(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.391(6) . ?
C13 C18 1.397(6) . ?
C14 C15 1.385(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.390(6) . ?
C19 C24 1.392(6) . ?
C20 C21 1.382(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.391(6) . ?
C25 C30 1.395(6) . ?
C26 C27 1.391(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.369(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Ir1 N1 92.45(14) . . ?
C6 Ir1 P1 88.84(12) . . ?
N1 Ir1 P1 91.68(9) . . ?
C6 Ir1 P2 89.03(12) . . ?
N1 Ir1 P2 89.71(9) . . ?
P1 Ir1 P2 177.50(4) . . ?
C6 Ir1 Cl1 174.74(12) . . ?
N1 Ir1 Cl1 92.31(9) . . ?
P1 Ir1 Cl1 93.25(4) . . ?
P2 Ir1 Cl1 88.76(4) . . ?
C6 Ir1 H1 88.1(15) . . ?
N1 Ir1 H1 179.4(16) . . ?
P1 Ir1 H1 88.1(15) . . ?
P2 Ir1 H1 90.5(15) . . ?
Cl1 Ir1 H1 87.1(15) . . ?
C5 S2 P2 99.53(14) . . ?
C1 S1 P1 99.44(15) . . ?
C7 P1 C13 102.3(2) . . ?
C7 P1 S1 103.59(15) . . ?
C13 P1 S1 106.30(15) . . ?
C7 P1 Ir1 121.78(15) . . ?
C13 P1 Ir1 115.29(14) . . ?
S1 P1 Ir1 106.20(6) . . ?
C25 P2 C19 104.5(2) . . ?
C25 P2 S2 105.50(14) . . ?
C19 P2 S2 105.25(14) . . ?
C25 P2 Ir1 120.70(15) . . ?
C19 P2 Ir1 114.33(14) . . ?
S2 P2 Ir1 105.25(5) . . ?
C31 N1 C35 117.7(4) . . ?
C31 N1 Ir1 122.2(3) . . ?
C35 N1 Ir1 120.1(3) . . ?
C2 C1 C6 123.1(4) . . ?
C2 C1 S1 114.9(3) . . ?
C6 C1 S1 121.9(3) . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 124.3(4) . . ?
C4 C5 S2 113.7(3) . . ?
C6 C5 S2 122.0(3) . . ?
C5 C6 C1 113.4(4) . . ?
C5 C6 Ir1 123.2(3) . . ?
C1 C6 Ir1 123.4(3) . . ?
C8 C7 C12 119.1(4) . . ?
C8 C7 P1 121.1(3) . . ?
C12 C7 P1 119.8(3) . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 120.7(5) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 118.9(4) . . ?
C14 C13 P1 118.9(3) . . ?
C18 C13 P1 121.9(3) . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C13 120.7(5) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C24 119.7(4) . . ?
C20 C19 P2 117.8(3) . . ?
C24 C19 P2 121.6(3) . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 120.1(4) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 119.0(4) . . ?
C26 C25 P2 119.2(3) . . ?
C30 C25 P2 121.7(3) . . ?
C27 C26 C25 120.7(5) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 119.4(5) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.1(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.2(5) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
N1 C31 C32 122.9(4) . . ?
N1 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C31 C32 C33 119.4(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C34 118.2(4) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
C35 C34 C33 118.9(4) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
N1 C35 C34 122.9(4) . . ?
N1 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?

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
P1 S1 C1 C2 -176.4(3) . . . . ?
P1 S1 C1 C6 2.4(4) . . . . ?
C6 C1 C2 C3 1.3(7) . . . . ?
S1 C1 C2 C3 -180.0(4) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C3 C4 C5 S2 -176.4(4) . . . . ?
P2 S2 C5 C4 -174.0(3) . . . . ?
P2 S2 C5 C6 8.9(4) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
S2 C5 C6 C1 176.6(3) . . . . ?
C4 C5 C6 Ir1 -179.9(3) . . . . ?
S2 C5 C6 Ir1 -3.0(5) . . . . ?
C2 C1 C6 C5 -0.7(6) . . . . ?
S1 C1 C6 C5 -179.4(3) . . . . ?
C2 C1 C6 Ir1 178.9(3) . . . . ?
S1 C1 C6 Ir1 0.2(5) . . . . ?
C13 P1 C7 C8 -127.0(4) . . . . ?
S1 P1 C7 C8 122.7(4) . . . . ?
Ir1 P1 C7 C8 3.5(4) . . . . ?
C13 P1 C7 C12 50.9(4) . . . . ?
S1 P1 C7 C12 -59.4(4) . . . . ?
Ir1 P1 C7 C12 -178.6(3) . . . . ?
C12 C7 C8 C9 -0.3(7) . . . . ?
P1 C7 C8 C9 177.6(4) . . . . ?
C7 C8 C9 C10 0.9(8) . . . . ?
C8 C9 C10 C11 -1.0(8) . . . . ?
C9 C10 C11 C12 0.4(8) . . . . ?
C10 C11 C12 C7 0.1(8) . . . . ?
C8 C7 C12 C11 -0.2(7) . . . . ?
P1 C7 C12 C11 -178.1(4) . . . . ?
C7 P1 C13 C14 45.0(4) . . . . ?
S1 P1 C13 C14 153.3(3) . . . . ?
Ir1 P1 C13 C14 -89.3(4) . . . . ?
C7 P1 C13 C18 -141.5(4) . . . . ?
S1 P1 C13 C18 -33.2(4) . . . . ?
Ir1 P1 C13 C18 84.1(4) . . . . ?
C18 C13 C14 C15 1.6(7) . . . . ?
P1 C13 C14 C15 175.3(4) . . . . ?
C13 C14 C15 C16 -0.9(7) . . . . ?
C14 C15 C16 C17 -0.1(8) . . . . ?
C15 C16 C17 C18 0.2(8) . . . . ?
C16 C17 C18 C13 0.6(8) . . . . ?
C14 C13 C18 C17 -1.5(7) . . . . ?
P1 C13 C18 C17 -174.9(4) . . . . ?
C25 P2 C19 C20 -50.8(4) . . . . ?
S2 P2 C19 C20 -161.7(3) . . . . ?
Ir1 P2 C19 C20 83.3(3) . . . . ?
C25 P2 C19 C24 140.5(4) . . . . ?
S2 P2 C19 C24 29.6(4) . . . . ?
Ir1 P2 C19 C24 -85.4(4) . . . . ?
C24 C19 C20 C21 -0.7(7) . . . . ?
P2 C19 C20 C21 -169.6(4) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C21 C22 C23 C24 -1.0(7) . . . . ?
C22 C23 C24 C19 0.6(7) . . . . ?
C20 C19 C24 C23 0.3(7) . . . . ?
P2 C19 C24 C23 168.8(4) . . . . ?
C19 P2 C25 C26 149.8(4) . . . . ?
S2 P2 C25 C26 -99.4(4) . . . . ?
Ir1 P2 C25 C26 19.4(4) . . . . ?
C19 P2 C25 C30 -34.7(4) . . . . ?
S2 P2 C25 C30 76.0(4) . . . . ?
Ir1 P2 C25 C30 -165.1(3) . . . . ?
C30 C25 C26 C27 -2.4(7) . . . . ?
P2 C25 C26 C27 173.2(4) . . . . ?
C25 C26 C27 C28 1.7(8) . . . . ?
C26 C27 C28 C29 -0.7(8) . . . . ?
C27 C28 C29 C30 0.4(8) . . . . ?
C28 C29 C30 C25 -1.2(7) . . . . ?
C26 C25 C30 C29 2.2(7) . . . . ?
P2 C25 C30 C29 -173.3(3) . . . . ?
C35 N1 C31 C32 -0.9(7) . . . . ?
Ir1 N1 C31 C32 179.3(4) . . . . ?
N1 C31 C32 C33 -0.5(8) . . . . ?
C31 C32 C33 C34 1.3(8) . . . . ?
C32 C33 C34 C35 -0.9(7) . . . . ?
C31 N1 C35 C34 1.4(7) . . . . ?
Ir1 N1 C35 C34 -178.8(4) . . . . ?
C33 C34 C35 N1 -0.5(7) . . . . ?

_refine_diff_density_max         1.715
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.129




####################################################################### 
# 
# 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_ax2024abs_sq
_database_code_depnum_ccdc_archive 'CCDC 2173069'
loop_
_audit_author_name
_audit_author_address
'Hans-Joachim Drexler'
;LIKAT
Germany
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H39 Cl Ir P2 S2 [+ solvent]'
_chemical_formula_sum            'C22 H39 Cl Ir P2 S2 [+ solvent]'
_chemical_formula_weight         657.24

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.9551(9)
_cell_length_b                   7.9802(4)
_cell_length_c                   21.5807(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.181(2)
_cell_angle_gamma                90
_cell_volume                     2912.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9607
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      30.26

_exptl_crystal_description       'part of plate'
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.145
_exptl_absorpt_coefficient_mu    4.936
_shelx_estimated_absorpt_T_min   0.376
_shelx_estimated_absorpt_T_max   0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.54

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            105824
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.168
_diffrn_reflns_theta_max         30.666
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9007
_reflns_number_gt                7799
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0297P)²+2.7401P] 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         9007
_refine_ls_number_parameters     402
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0561
_refine_ls_wR_factor_gt          0.0531
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.004
_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 0.26652(2) 1.02870(2) 0.32016(2) 0.02320(3) Uani 1 1 d . . . . .
Cl1 Cl 0.15009(4) 0.86251(11) 0.33532(3) 0.0519(2) Uani 1 1 d . . . . .
P1 P 0.21276(4) 1.12776(9) 0.22600(3) 0.03431(15) Uani 1 1 d D . . . .
P2 P 0.32982(4) 0.93737(7) 0.41199(3) 0.02348(11) Uani 1 1 d D . . . .
S1 S 0.28695(12) 1.3330(3) 0.20397(11) 0.0548(7) Uani 0.466(3) 1 d . . P A 1
S2 S 0.41868(9) 1.11266(19) 0.43190(6) 0.0320(4) Uani 0.466(3) 1 d . . P A 1
S1' S 0.31040(9) 1.2346(2) 0.18427(6) 0.0384(4) Uani 0.534(3) 1 d . . P A 2
S2' S 0.44865(8) 1.02423(19) 0.40843(6) 0.0371(4) Uani 0.534(3) 1 d . . P A 2
C1 C 0.37368(16) 1.2645(4) 0.25325(12) 0.0395(6) Uani 1 1 d . . . . .
C2 C 0.44077(17) 1.3608(4) 0.24393(14) 0.0453(7) Uani 1 1 d . . . . .
H2 H 0.4431 1.4244 0.2069 0.054 Uiso 1 1 calc R U . . .
C3 C 0.50291(15) 1.3638(4) 0.28784(14) 0.0408(6) Uani 1 1 d . . . . .
H3 H 0.5484 1.4295 0.2819 0.049 Uiso 1 1 calc R U . . .
C4 C 0.49847(17) 1.2706(4) 0.34052(16) 0.0480(8) Uani 1 1 d . . . . .
H4 H 0.5414 1.2704 0.3713 0.058 Uiso 1 1 calc R U . . .
C5 C 0.43100(16) 1.1755(4) 0.34933(13) 0.0393(6) Uani 1 1 d . . . . .
C6 C 0.36472(13) 1.1670(3) 0.30654(10) 0.0230(4) Uani 1 1 d . . . . .
C7 C 0.1202(4) 1.2575(10) 0.2323(4) 0.035(2) Uani 0.399(10) 1 d D . P A 7
C8 C 0.0440(4) 1.1541(10) 0.2269(4) 0.043(2) Uani 0.399(10) 1 d D . P A 7
H8A H 0.0448 1.0731 0.2611 0.065 Uiso 0.399(10) 1 calc R U P A 7
H8B H -0.0016 1.2288 0.2290 0.065 Uiso 0.399(10) 1 calc R U P A 7
H8C H 0.0401 1.0943 0.1871 0.065 Uiso 0.399(10) 1 calc R U P A 7
C9 C 0.1151(10) 1.3805(18) 0.1779(5) 0.081(6) Uani 0.399(10) 1 d D . P A 7
H9A H 0.1157 1.3184 0.1388 0.121 Uiso 0.399(10) 1 calc R U P A 7
H9B H 0.0659 1.4449 0.1781 0.121 Uiso 0.399(10) 1 calc R U P A 7
H9C H 0.1603 1.4572 0.1819 0.121 Uiso 0.399(10) 1 calc R U P A 7
C10 C 0.1189(7) 1.3606(13) 0.2919(4) 0.069(4) Uani 0.399(10) 1 d D . P A 7
H10A H 0.1221 1.2854 0.3279 0.103 Uiso 0.399(10) 1 calc R U P A 7
H10B H 0.1641 1.4375 0.2949 0.103 Uiso 0.399(10) 1 calc R U P A 7
H10C H 0.0697 1.4252 0.2912 0.103 Uiso 0.399(10) 1 calc R U P A 7
C7' C 0.1335(3) 1.2859(6) 0.2260(2) 0.0435(19) Uani 0.601(10) 1 d D . P A 8
C8' C 0.0643(4) 1.2104(8) 0.2577(3) 0.0562(19) Uani 0.601(10) 1 d D . P A 8
H8'1 H 0.0839 1.1567 0.2967 0.084 Uiso 0.601(10) 1 calc R U P A 8
H8'2 H 0.0268 1.2991 0.2666 0.084 Uiso 0.601(10) 1 calc R U P A 8
H8'3 H 0.0376 1.1268 0.2303 0.084 Uiso 0.601(10) 1 calc R U P A 8
C9' C 0.1013(6) 1.3684(13) 0.1656(3) 0.062(3) Uani 0.601(10) 1 d D . P A 8
H9'1 H 0.1451 1.4177 0.1446 0.093 Uiso 0.601(10) 1 calc R U P A 8
H9'2 H 0.0746 1.2841 0.1386 0.093 Uiso 0.601(10) 1 calc R U P A 8
H9'3 H 0.0637 1.4565 0.1749 0.093 Uiso 0.601(10) 1 calc R U P A 8
C10' C 0.1710(5) 1.4211(8) 0.2686(3) 0.072(2) Uani 0.601(10) 1 d D . P A 8
H10D H 0.1920 1.3700 0.3076 0.107 Uiso 0.601(10) 1 calc R U P A 8
H10E H 0.2141 1.4752 0.2482 0.107 Uiso 0.601(10) 1 calc R U P A 8
H10F H 0.1311 1.5050 0.2772 0.107 Uiso 0.601(10) 1 calc R U P A 8
C11 C 0.19207(19) 0.9594(4) 0.16449(15) 0.0346(11) Uani 0.676(7) 1 d D . P A 9
C12 C 0.2530(3) 0.8184(7) 0.1727(3) 0.0645(18) Uani 0.676(7) 1 d D . P A 9
H12A H 0.2526 0.7722 0.2147 0.097 Uiso 0.676(7) 1 calc R U P A 9
H12B H 0.2398 0.7299 0.1422 0.097 Uiso 0.676(7) 1 calc R U P A 9
H12C H 0.3057 0.8628 0.1664 0.097 Uiso 0.676(7) 1 calc R U P A 9
C13 C 0.1111(2) 0.8770(5) 0.16915(19) 0.0454(13) Uani 0.676(7) 1 d D . P A 9
H13A H 0.1078 0.8308 0.2110 0.068 Uiso 0.676(7) 1 calc R U P A 9
H13B H 0.0694 0.9608 0.1610 0.068 Uiso 0.676(7) 1 calc R U P A 9
H13C H 0.1043 0.7866 0.1385 0.068 Uiso 0.676(7) 1 calc R U P A 9
C14 C 0.1941(4) 1.0290(10) 0.0987(2) 0.081(3) Uani 0.676(7) 1 d D . P A 9
H14A H 0.1553 1.1197 0.0927 0.121 Uiso 0.676(7) 1 calc R U P A 9
H14B H 0.2470 1.0725 0.0928 0.121 Uiso 0.676(7) 1 calc R U P A 9
H14C H 0.1811 0.9396 0.0686 0.121 Uiso 0.676(7) 1 calc R U P A 9
C11' C 0.2082(4) 0.9921(9) 0.1589(3) 0.0470(17) Uani 0.324(7) 1 d D . P A 10
C12' C 0.2945(4) 0.9376(13) 0.1593(4) 0.0470(17) Uani 0.324(7) 1 d D . P A 10
H12D H 0.3134 0.9035 0.2014 0.070 Uiso 0.324(7) 1 calc R U P A 10
H12E H 0.2989 0.8430 0.1307 0.070 Uiso 0.324(7) 1 calc R U P A 10
H12F H 0.3266 1.0313 0.1459 0.070 Uiso 0.324(7) 1 calc R U P A 10
C13' C 0.1600(5) 0.8386(12) 0.1750(4) 0.0470(17) Uani 0.324(7) 1 d D . P A 10
H13D H 0.1760 0.8023 0.2174 0.070 Uiso 0.324(7) 1 calc R U P A 10
H13E H 0.1037 0.8671 0.1719 0.070 Uiso 0.324(7) 1 calc R U P A 10
H13F H 0.1695 0.7477 0.1459 0.070 Uiso 0.324(7) 1 calc R U P A 10
C14' C 0.1813(6) 1.0440(16) 0.0926(4) 0.0470(17) Uani 0.324(7) 1 d D . P A 10
H14D H 0.2113 1.1427 0.0810 0.070 Uiso 0.324(7) 1 calc R U P A 10
H14E H 0.1906 0.9516 0.0641 0.070 Uiso 0.324(7) 1 calc R U P A 10
H14F H 0.1248 1.0710 0.0902 0.070 Uiso 0.324(7) 1 calc R U P A 10
C15 C 0.2698(3) 0.9683(6) 0.4823(2) 0.0332(15) Uani 0.452(6) 1 d D . P A 3
C16 C 0.3194(5) 0.9964(11) 0.5433(3) 0.063(3) Uani 0.452(6) 1 d D . P A 3
H16A H 0.3556 1.0906 0.5386 0.094 Uiso 0.452(6) 1 calc R U P A 3
H16B H 0.2846 1.0216 0.5763 0.094 Uiso 0.452(6) 1 calc R U P A 3
H16C H 0.3500 0.8951 0.5541 0.094 Uiso 0.452(6) 1 calc R U P A 3
C17 C 0.2146(4) 0.8207(8) 0.4920(3) 0.050(2) Uani 0.452(6) 1 d D . P A 3
H17A H 0.1818 0.7994 0.4535 0.075 Uiso 0.452(6) 1 calc R U P A 3
H17B H 0.2460 0.7208 0.5032 0.075 Uiso 0.452(6) 1 calc R U P A 3
H17C H 0.1805 0.8474 0.5254 0.075 Uiso 0.452(6) 1 calc R U P A 3
C18 C 0.2175(4) 1.1230(7) 0.4711(3) 0.063(2) Uani 0.452(6) 1 d D . P A 3
H18A H 0.1846 1.1095 0.4321 0.094 Uiso 0.452(6) 1 calc R U P A 3
H18B H 0.1835 1.1362 0.5055 0.094 Uiso 0.452(6) 1 calc R U P A 3
H18C H 0.2509 1.2226 0.4683 0.094 Uiso 0.452(6) 1 calc R U P A 3
C15' C 0.3001(3) 1.0161(5) 0.48678(18) 0.0388(14) Uani 0.548(6) 1 d D . P A 4
C16' C 0.3501(4) 0.9521(9) 0.5434(3) 0.053(2) Uani 0.548(6) 1 d D . P A 4
H16D H 0.4058 0.9802 0.5393 0.079 Uiso 0.548(6) 1 calc R U P A 4
H16E H 0.3324 1.0049 0.5810 0.079 Uiso 0.548(6) 1 calc R U P A 4
H16F H 0.3444 0.8303 0.5464 0.079 Uiso 0.548(6) 1 calc R U P A 4
C17' C 0.2141(3) 0.9709(9) 0.4944(3) 0.059(2) Uani 0.548(6) 1 d D . P A 4
H17D H 0.1810 1.0112 0.4583 0.089 Uiso 0.548(6) 1 calc R U P A 4
H17E H 0.2089 0.8490 0.4976 0.089 Uiso 0.548(6) 1 calc R U P A 4
H17F H 0.1969 1.0236 0.5322 0.089 Uiso 0.548(6) 1 calc R U P A 4
C18' C 0.3070(5) 1.2066(5) 0.4854(3) 0.087(3) Uani 0.548(6) 1 d D . P A 4
H18D H 0.2753 1.2504 0.4492 0.131 Uiso 0.548(6) 1 calc R U P A 4
H18E H 0.2878 1.2535 0.5234 0.131 Uiso 0.548(6) 1 calc R U P A 4
H18F H 0.3625 1.2382 0.4826 0.131 Uiso 0.548(6) 1 calc R U P A 4
C19 C 0.3777(3) 0.7313(6) 0.4125(2) 0.0376(18) Uani 0.462(5) 1 d D . P A 5
C20 C 0.4157(5) 0.6702(12) 0.4747(3) 0.059(3) Uani 0.462(5) 1 d D . P A 5
H20A H 0.4536 0.7541 0.4916 0.088 Uiso 0.462(5) 1 calc R U P A 5
H20B H 0.3747 0.6529 0.5037 0.088 Uiso 0.462(5) 1 calc R U P A 5
H20C H 0.4433 0.5642 0.4686 0.088 Uiso 0.462(5) 1 calc R U P A 5
C21 C 0.3191(4) 0.5988(7) 0.3871(3) 0.0517(19) Uani 0.462(5) 1 d D . P A 5
H21A H 0.2941 0.6363 0.3471 0.078 Uiso 0.462(5) 1 calc R U P A 5
H21B H 0.3471 0.4931 0.3813 0.078 Uiso 0.462(5) 1 calc R U P A 5
H21C H 0.2784 0.5818 0.4165 0.078 Uiso 0.462(5) 1 calc R U P A 5
C22 C 0.4429(4) 0.7443(9) 0.3676(3) 0.064(2) Uani 0.462(5) 1 d D . P A 5
H22A H 0.4203 0.7834 0.3271 0.096 Uiso 0.462(5) 1 calc R U P A 5
H22B H 0.4832 0.8238 0.3840 0.096 Uiso 0.462(5) 1 calc R U P A 5
H22C H 0.4671 0.6339 0.3629 0.096 Uiso 0.462(5) 1 calc R U P A 5
C19' C 0.3492(2) 0.7058(5) 0.41025(18) 0.0277(12) Uani 0.538(5) 1 d D . P A 6
C20' C 0.4231(3) 0.6456(11) 0.4484(3) 0.055(2) Uani 0.538(5) 1 d D . P A 6
H20D H 0.4692 0.7084 0.4362 0.083 Uiso 0.538(5) 1 calc R U P A 6
H20E H 0.4167 0.6640 0.4926 0.083 Uiso 0.538(5) 1 calc R U P A 6
H20F H 0.4310 0.5259 0.4409 0.083 Uiso 0.538(5) 1 calc R U P A 6
C21' C 0.2785(3) 0.6064(7) 0.4301(3) 0.0577(18) Uani 0.538(5) 1 d D . P A 6
H21D H 0.2304 0.6435 0.4060 0.087 Uiso 0.538(5) 1 calc R U P A 6
H21E H 0.2869 0.4868 0.4227 0.087 Uiso 0.538(5) 1 calc R U P A 6
H21F H 0.2726 0.6249 0.4745 0.087 Uiso 0.538(5) 1 calc R U P A 6
C22' C 0.3594(4) 0.6608(8) 0.34249(18) 0.0535(17) Uani 0.538(5) 1 d D . P A 6
H22D H 0.3129 0.6978 0.3165 0.080 Uiso 0.538(5) 1 calc R U P A 6
H22E H 0.4067 0.7166 0.3288 0.080 Uiso 0.538(5) 1 calc R U P A 6
H22F H 0.3654 0.5392 0.3387 0.080 Uiso 0.538(5) 1 calc R U P A 6


_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 C6 2.037(2) . ?
Ir1 P2 2.3023(6) . ?
Ir1 P1 2.3054(6) . ?
Ir1 Cl1 2.4201(7) . ?
P1 C11' 1.805(6) . ?
P1 C7' 1.844(5) . ?
P1 C7 1.893(6) . ?
P1 C11 1.903(3) . ?
P1 S1' 2.1202(14) . ?
P1 S1 2.1394(18) . ?
P2 C19 1.833(5) . ?
P2 C15' 1.836(4) . ?
P2 C19' 1.878(4) . ?
P2 C15 1.903(4) . ?
P2 S2 2.0777(14) . ?
P2 S2' 2.1373(14) . ?
S1 C1 1.834(3) . ?
S2 C5 1.877(3) . ?
S1' C1 1.786(3) . ?
S2' C5 1.766(3) . ?
C1 C2 1.400(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.365(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(3) . ?
C7 C9 1.529(2) . ?
C7 C10 1.529(2) . ?
C7 C8 1.529(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7' C9' 1.524(2) . ?
C7' C8' 1.525(2) . ?
C7' C10' 1.526(2) . ?
C8' H8'1 0.9800 . ?
C8' H8'2 0.9800 . ?
C8' H8'3 0.9800 . ?
C9' H9'1 0.9800 . ?
C9' H9'2 0.9800 . ?
C9' H9'3 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11 C14 1.5264(19) . ?
C11 C12 1.5294(19) . ?
C11 C13 1.5324(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11' C14' 1.526(2) . ?
C11' C13' 1.526(2) . ?
C11' C12' 1.527(2) . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15 C16 1.527(2) . ?
C15 C17 1.528(2) . ?
C15 C18 1.529(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15' C16' 1.524(2) . ?
C15' C17' 1.524(2) . ?
C15' C18' 1.525(2) . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19 C20 1.525(2) . ?
C19 C21 1.525(2) . ?
C19 C22 1.527(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19' C20' 1.526(2) . ?
C19' C21' 1.526(2) . ?
C19' C22' 1.528(2) . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 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
C6 Ir1 P2 87.76(6) . . ?
C6 Ir1 P1 87.82(6) . . ?
P2 Ir1 P1 175.43(2) . . ?
C6 Ir1 Cl1 179.36(7) . . ?
P2 Ir1 Cl1 92.51(2) . . ?
P1 Ir1 Cl1 91.90(2) . . ?
C11' P1 Ir1 119.5(2) . . ?
C7' P1 Ir1 118.43(16) . . ?
C7 P1 Ir1 113.6(2) . . ?
C11 P1 Ir1 114.44(10) . . ?
S1' P1 Ir1 103.97(4) . . ?
S1 P1 Ir1 104.90(5) . . ?
C19 P2 Ir1 117.89(16) . . ?
C15' P2 Ir1 120.52(14) . . ?
C19' P2 Ir1 111.45(13) . . ?
C15 P2 Ir1 113.70(16) . . ?
S2 P2 Ir1 104.50(4) . . ?
S2' P2 Ir1 104.36(4) . . ?
C1 S1 P1 95.89(11) . . ?
C5 S2 P2 96.47(10) . . ?
C1 S1' P1 98.04(10) . . ?
C5 S2' P2 97.88(10) . . ?
C2 C1 C6 124.0(2) . . ?
C2 C1 S1' 113.5(2) . . ?
C6 C1 S1' 120.91(19) . . ?
C2 C1 S1 112.3(2) . . ?
C6 C1 S1 120.62(19) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 124.1(2) . . ?
C4 C5 S2' 111.9(2) . . ?
C6 C5 S2' 121.86(19) . . ?
C4 C5 S2 115.0(2) . . ?
C6 C5 S2 118.20(19) . . ?
C5 C6 C1 112.5(2) . . ?
C5 C6 Ir1 123.73(16) . . ?
C1 C6 Ir1 123.78(17) . . ?
C9 C7 C10 107.3(3) . . ?
C9 C7 C8 106.7(3) . . ?
C10 C7 C8 106.9(3) . . ?
C9 C7 P1 107.3(8) . . ?
C10 C7 P1 114.7(5) . . ?
C8 C7 P1 113.5(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9' C7' C8' 108.4(3) . . ?
C9' C7' C10' 108.5(3) . . ?
C8' C7' C10' 108.1(3) . . ?
C9' C7' P1 120.7(5) . . ?
C8' C7' P1 108.3(3) . . ?
C10' C7' P1 102.2(4) . . ?
C7' C8' H8'1 109.5 . . ?
C7' C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
C7' C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
C7' C9' H9'1 109.5 . . ?
C7' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C7' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C7' C10' H10D 109.5 . . ?
C7' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C14 C11 C12 108.4(3) . . ?
C14 C11 C13 107.3(3) . . ?
C12 C11 C13 106.1(3) . . ?
C14 C11 P1 112.1(4) . . ?
C12 C11 P1 110.5(3) . . ?
C13 C11 P1 112.2(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14' C11' C13' 107.6(3) . . ?
C14' C11' C12' 107.6(3) . . ?
C13' C11' C12' 107.4(3) . . ?
C14' C11' P1 125.6(6) . . ?
C13' C11' P1 107.0(5) . . ?
C12' C11' P1 100.5(5) . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11' C13' H13D 109.5 . . ?
C11' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C11' C14' H14D 109.5 . . ?
C11' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C11' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C16 C15 C17 107.4(3) . . ?
C16 C15 C18 107.1(3) . . ?
C17 C15 C18 106.9(3) . . ?
C16 C15 P2 114.4(4) . . ?
C17 C15 P2 112.2(3) . . ?
C18 C15 P2 108.4(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16' C15' C17' 108.4(3) . . ?
C16' C15' C18' 108.1(3) . . ?
C17' C15' C18' 108.3(3) . . ?
C16' C15' P2 114.7(3) . . ?
C17' C15' P2 109.9(3) . . ?
C18' C15' P2 107.3(3) . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C15' C17' H17D 109.5 . . ?
C15' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C15' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C15' C18' H18D 109.5 . . ?
C15' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C15' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C20 C19 C21 108.5(3) . . ?
C20 C19 C22 107.5(3) . . ?
C21 C19 C22 107.6(3) . . ?
C20 C19 P2 116.8(4) . . ?
C21 C19 P2 110.1(3) . . ?
C22 C19 P2 106.0(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20' C19' C21' 108.4(3) . . ?
C20' C19' C22' 107.3(3) . . ?
C21' C19' C22' 107.0(3) . . ?
C20' C19' P2 115.9(4) . . ?
C21' C19' P2 111.3(3) . . ?
C22' C19' P2 106.4(3) . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19' C21' H21D 109.5 . . ?
C19' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C19' C22' H22D 109.5 . . ?
C19' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C19' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 S1' C1 C2 -169.9(2) . . . . ?
P1 S1' C1 C6 24.0(3) . . . . ?
P1 S1 C1 C2 171.6(2) . . . . ?
P1 S1 C1 C6 -27.7(3) . . . . ?
C6 C1 C2 C3 0.3(5) . . . . ?
S1' C1 C2 C3 -165.3(3) . . . . ?
S1 C1 C2 C3 160.2(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C3 C4 C5 S2' 163.8(3) . . . . ?
C3 C4 C5 S2 -160.9(3) . . . . ?
P2 S2' C5 C4 173.4(2) . . . . ?
P2 S2' C5 C6 -22.7(3) . . . . ?
P2 S2 C5 C4 -167.3(2) . . . . ?
P2 S2 C5 C6 30.3(2) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
S2' C5 C6 C1 -161.6(2) . . . . ?
S2 C5 C6 C1 160.9(2) . . . . ?
C4 C5 C6 Ir1 -179.7(3) . . . . ?
S2' C5 C6 Ir1 18.4(4) . . . . ?
S2 C5 C6 Ir1 -19.1(3) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
S1' C1 C6 C5 164.0(2) . . . . ?
S1 C1 C6 C5 -159.0(3) . . . . ?
C2 C1 C6 Ir1 179.4(2) . . . . ?
S1' C1 C6 Ir1 -16.0(4) . . . . ?
S1 C1 C6 Ir1 21.1(4) . . . . ?
Ir1 P1 C7 C9 152.4(5) . . . . ?
Ir1 P1 C7 C10 33.3(6) . . . . ?
Ir1 P1 C7 C8 -90.0(5) . . . . ?
Ir1 P1 C7' C9' 174.0(4) . . . . ?
Ir1 P1 C7' C8' -60.3(4) . . . . ?
Ir1 P1 C7' C10' 53.6(4) . . . . ?
Ir1 P1 C11' C14' -174.2(4) . . . . ?
Ir1 P1 C11' C13' 58.4(5) . . . . ?
Ir1 P1 C11' C12' -53.5(4) . . . . ?
Ir1 P2 C15' C16' -176.8(3) . . . . ?
Ir1 P2 C15' C17' 60.8(3) . . . . ?
Ir1 P2 C15' C18' -56.7(3) . . . . ?
Ir1 P2 C19 C20 -177.1(3) . . . . ?
Ir1 P2 C19 C21 -52.9(4) . . . . ?
Ir1 P2 C19 C22 63.2(3) . . . . ?
Ir1 P2 C19' C20' 149.0(3) . . . . ?
Ir1 P2 C19' C21' -86.5(3) . . . . ?
Ir1 P2 C19' C22' 29.8(3) . . . . ?

_refine_diff_density_max         1.754
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.091




