# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2023

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

data_full
_database_code_depnum_ccdc_archive 'CCDC 2270316'
loop_
_audit_author_name
_audit_author_address
'Vasudevan Subramaniyan'
;Lund University
Sweden
;
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_full                
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From Ir1            -4.53 eA-3
RESPONSE: The crystals of this molecule were grown as needles with severe twinning. This is the best dataset out of multiple mounting. Also, the hydride around the Ir could not be located and refined properly which contributes to the unaccounted residual density.
;
_vrf_PLAT910_full                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note
RESPONSE: These are probably low angle diffractions which are stopped by the beamstop.
;
# Added during the CSD deposition process: Thursday 15 June 2023 05:16 PM
# end Validation Reply Form

# end Validation Reply Form
_audit_creation_date             2023-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H51 Cl Ir O6 P2'
_chemical_formula_sum            'C38 H51 Cl Ir O6 P2'
_chemical_formula_weight         893.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H52P2O6ClIr
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

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

_cell_length_a                   8.2561(2)
_cell_length_b                   40.9906(9)
_cell_length_c                   12.0590(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.088(3)
_cell_angle_gamma                90
_cell_volume                     3856.65(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11956
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.4580
_cell_measurement_theta_min      3.5740
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    3.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33593
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.282
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1367
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  57.25   0.75   60.00    --   18.90-109.00 130.00   43
  2  ω    -60.00  -3.00   0.75   60.00    --  -21.87 109.00-133.00   76
  3  ω      0.00  87.00   0.75   60.00    --   18.90  37.00-120.00  116
  4  ω     41.00  87.50   0.75   60.00    --   18.90 178.00  90.00   62
  5  ω     -1.00  38.00   0.75   60.00    --   18.90  77.00   0.00   52
  6  ω     -8.00  27.25   0.75   60.00    --   18.90  77.00-150.00   47
  7  ω    -50.00  37.00   0.75   60.00    --   18.90 -37.00  60.00  116
  8  ω     -2.00  24.25   0.75   60.00    --   18.90  77.00  90.00   35
  9  ω    -34.00  44.00   0.75   60.00    --  -21.87  57.00 -30.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0168892000
_diffrn_orient_matrix_UB_12      -0.0168746000
_diffrn_orient_matrix_UB_13      0.0030282000
_diffrn_orient_matrix_UB_21      -0.0605925000
_diffrn_orient_matrix_UB_22      0.0006599000
_diffrn_orient_matrix_UB_23      -0.0573766000
_diffrn_orient_matrix_UB_31      0.0656832000
_diffrn_orient_matrix_UB_32      -0.0037273000
_diffrn_orient_matrix_UB_33      -0.0239454000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5651
_reflns_number_total             6775
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.374
_refine_diff_density_min         -4.187
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6775
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+10.6117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1030
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-C34 \\sim C33-C34A
 with sigma of 0.02
 C33-C38 \\sim C33-C38A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C38-C37 \\sim C38A-C37A
 with sigma of 0.02
 C37-C36 \\sim C37A-C36A
 with sigma of 0.02
 C33-C35 \\sim C33-C35A
 with sigma of 0.04
 C33-C37 \\sim C33-C37A
 with sigma of 0.04
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 C38-C36 \\sim C38A-C36A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C34A, C34, C35, C35A, C36, C36A, C37, C37A, C38, C38A, C33
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
4. Others
 Sof(C34A)=Sof(H0)=Sof(C35A)=Sof(H1)=Sof(C36A)=Sof(H01R)=Sof(C37A)=Sof(H2)=
 Sof(C38A)=Sof(H3)=1-FVAR(1)
 Sof(C34)=Sof(H013)=Sof(C35)=Sof(H015)=Sof(C38)=Sof(H018)=Sof(C37)=Sof(H019)=
 Sof(C36)=Sof(H01Q)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C24(H00G,H00I), C32(H00J,H00K)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H00H), C26(H00V), C30(H00X), C27(H011), C34(H013), C28(H014), C35(H015),
 C38(H018), C37(H019), C29(H01P), C36(H01Q), C34A(H0), C35A(H1), C36A(H01R),
 C37A(H2), C38A(H3)
5.c Idealised Me refined as rotating group:
 C7(H00A,H00B,H00C), C6(H00D,H00E,H00F), C8(H00L,H00M,H00N), C2(H00O,H00P,
 H00Q), C16(H00R,H00S,H00T), C17(H00U,H00W,H00Y), C18(H00Z,H,HA), C22(H01A,H01B,
 H01C), C21(H01D,H01E,H01F), C4(H01G,H01H,H01I), C20(H01J,H01K,H01L), C3(H01M,
 H01N,H01O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.77229(4) 0.32221(2) 0.77316(3) 0.02606(10) Uani 1 1 d . . . . .
P1 P 0.9420(3) 0.34893(5) 0.93623(18) 0.0306(5) Uani 1 1 d . . . . .
P2 P 0.5640(3) 0.31273(5) 0.59629(18) 0.0293(5) Uani 1 1 d . . . . .
Cl1 Cl 0.9374(3) 0.27367(5) 0.7858(2) 0.0477(6) Uani 1 1 d . . . . .
O2 O 0.4462(7) 0.34654(12) 0.5727(5) 0.0351(13) Uani 1 1 d . . . . .
O1 O 0.8492(7) 0.38549(12) 0.9266(5) 0.0377(14) Uani 1 1 d . . . . .
O4 O 0.6336(8) 0.47872(13) 0.8433(5) 0.0453(16) Uani 1 1 d . . . . .
C14 C 0.6513(10) 0.36584(16) 0.7509(6) 0.0250(17) Uani 1 1 d . . . . .
C9 C 0.7115(9) 0.39130(17) 0.8277(7) 0.0266(17) Uani 1 1 d . . . . .
C13 C 0.5055(10) 0.37102(19) 0.6527(7) 0.0303(18) Uani 1 1 d . . . . .
O3 O 0.8573(9) 0.45086(14) 0.9595(6) 0.062(2) Uani 1 1 d . . . . .
C5 C 0.9485(12) 0.3366(2) 1.0861(7) 0.043(2) Uani 1 1 d . . . . .
O6 O 0.2369(8) 0.43782(14) 0.5046(5) 0.0509(17) Uani 1 1 d . . . . .
O5 O 0.1570(9) 0.38606(16) 0.4868(7) 0.076(2) Uani 1 1 d . . . . .
C12 C 0.4209(10) 0.40133(19) 0.6332(7) 0.0311(19) Uani 1 1 d . . . . .
C10 C 0.6390(10) 0.42255(18) 0.8078(7) 0.0311(19) Uani 1 1 d . . . . .
C11 C 0.4926(10) 0.42665(18) 0.7111(7) 0.0322(19) Uani 1 1 d . . . . .
H00H H 0.440352 0.447036 0.697745 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3953(11) 0.2818(2) 0.5846(8) 0.043(2) Uani 1 1 d . . . . .
C7 C 1.0263(14) 0.3021(2) 1.1108(9) 0.063(3) Uani 1 1 d . . . . .
H00A H 0.976989 0.288510 1.043216 0.094 Uiso 1 1 calc R U . . .
H00B H 1.002280 0.292905 1.176976 0.094 Uiso 1 1 calc R U . . .
H00C H 1.148058 0.303332 1.127467 0.094 Uiso 1 1 calc R U . . .
C23 C 0.7251(12) 0.45113(19) 0.8807(8) 0.036(2) Uani 1 1 d . . . . .
C31 C 0.2584(11) 0.4065(2) 0.5339(8) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.7611(14) 0.3355(3) 1.0839(9) 0.068(3) Uani 1 1 d . . . . .
H00D H 0.709552 0.356579 1.062003 0.102 Uiso 1 1 calc R U . . .
H00E H 0.757925 0.329841 1.160353 0.102 Uiso 1 1 calc R U . . .
H00F H 0.699065 0.319546 1.027904 0.102 Uiso 1 1 calc R U . . .
C24 C 0.7154(12) 0.5086(2) 0.8980(9) 0.054(3) Uani 1 1 d . . . . .
H00G H 0.821948 0.511996 0.882037 0.065 Uiso 1 1 calc R U . . .
H00I H 0.740387 0.507594 0.982351 0.065 Uiso 1 1 calc R U . . .
C15 C 0.6437(12) 0.3140(2) 0.4680(7) 0.043(2) Uani 1 1 d . . . . .
C33 C 0.0868(13) 0.4825(2) 0.3897(8) 0.047(2) Uani 1 1 d D . . . .
C1 C 1.1545(11) 0.3608(2) 0.9252(9) 0.046(2) Uani 1 1 d . . . . .
C25 C 0.5925(13) 0.53572(19) 0.8468(8) 0.046(2) Uani 1 1 d . . . . .
C32 C 0.0805(12) 0.4469(2) 0.4150(8) 0.053(3) Uani 1 1 d . . . . .
H00J H -0.016494 0.442402 0.441112 0.063 Uiso 1 1 calc R U . . .
H00K H 0.067011 0.434370 0.344307 0.063 Uiso 1 1 calc R U . . .
C8 C 1.0493(15) 0.3608(3) 1.1808(8) 0.069(3) Uani 1 1 d . . . . .
H00L H 1.168385 0.360050 1.187582 0.104 Uiso 1 1 calc R U . . .
H00M H 1.036433 0.355086 1.254614 0.104 Uiso 1 1 calc R U . . .
H00N H 1.006026 0.382460 1.159177 0.104 Uiso 1 1 calc R U . . .
C2 C 1.2825(12) 0.3328(3) 0.9672(10) 0.072(3) Uani 1 1 d . . . . .
H00O H 1.314240 0.330842 1.050946 0.107 Uiso 1 1 calc R U . . .
H00P H 1.382709 0.337249 0.946013 0.107 Uiso 1 1 calc R U . . .
H00Q H 1.230892 0.312831 0.931072 0.107 Uiso 1 1 calc R U . . .
C26 C 0.4752(13) 0.5457(2) 0.8973(10) 0.057(3) Uani 1 1 d . . . . .
H00V H 0.472213 0.535453 0.965338 0.069 Uiso 1 1 calc R U . . .
C16 C 0.7827(15) 0.3406(3) 0.4982(10) 0.079(4) Uani 1 1 d . . . . .
H00R H 0.736466 0.360487 0.517611 0.118 Uiso 1 1 calc R U . . .
H00S H 0.820414 0.344294 0.431906 0.118 Uiso 1 1 calc R U . . .
H00T H 0.878112 0.333710 0.564038 0.118 Uiso 1 1 calc R U . . .
C30 C 0.5935(17) 0.5519(3) 0.7472(10) 0.078(4) Uani 1 1 d . . . . .
H00X H 0.672284 0.545857 0.710714 0.094 Uiso 1 1 calc R U . . .
C17 C 0.5071(14) 0.3230(3) 0.3526(8) 0.071(3) Uani 1 1 d . . . . .
H00U H 0.438681 0.304085 0.320900 0.106 Uiso 1 1 calc R U . . .
H00W H 0.561144 0.330541 0.297968 0.106 Uiso 1 1 calc R U . . .
H00Y H 0.435226 0.339864 0.365998 0.106 Uiso 1 1 calc R U . . .
C18 C 0.7270(15) 0.2817(3) 0.4560(10) 0.078(4) Uani 1 1 d . . . . .
H00Z H 0.818632 0.277112 0.527360 0.116 Uiso 1 1 calc R U . . .
H H 0.771652 0.282938 0.392006 0.116 Uiso 1 1 calc R U . . .
HA H 0.643151 0.264566 0.441261 0.116 Uiso 1 1 calc R U . . .
C22 C 0.3262(16) 0.2882(3) 0.6832(11) 0.096(5) Uani 1 1 d . . . . .
H01A H 0.418278 0.287509 0.756527 0.145 Uiso 1 1 calc R U . . .
H01B H 0.242744 0.271884 0.682861 0.145 Uiso 1 1 calc R U . . .
H01C H 0.273384 0.309366 0.673179 0.145 Uiso 1 1 calc R U . . .
C27 C 0.3601(14) 0.5708(3) 0.8499(11) 0.068(3) Uani 1 1 d . . . . .
H011 H 0.280802 0.576989 0.885726 0.082 Uiso 1 1 calc R U . . .
C21 C 0.4796(16) 0.2480(2) 0.6029(12) 0.088(4) Uani 1 1 d . . . . .
H01D H 0.510046 0.242249 0.535157 0.131 Uiso 1 1 calc R U . . .
H01E H 0.400734 0.232217 0.614294 0.131 Uiso 1 1 calc R U . . .
H01F H 0.580848 0.248486 0.670810 0.131 Uiso 1 1 calc R U . . .
C34 C 0.233(3) 0.5000(4) 0.446(2) 0.052(5) Uani 0.65(4) 1 d D . P A 1
H013 H 0.325907 0.489495 0.499575 0.063 Uiso 0.65(4) 1 calc R U P A 1
C28 C 0.3638(15) 0.5860(2) 0.7522(10) 0.067(3) Uani 1 1 d . . . . .
H014 H 0.287071 0.602805 0.720113 0.080 Uiso 1 1 calc R U . . .
C35 C 0.243(3) 0.5335(4) 0.424(2) 0.059(5) Uani 0.65(4) 1 d D . P A 1
H015 H 0.340074 0.545390 0.464089 0.071 Uiso 0.65(4) 1 calc R U P A 1
C4 C 1.1200(14) 0.3649(3) 0.7932(10) 0.069(3) Uani 1 1 d . . . . .
H01G H 1.076186 0.344840 0.753600 0.104 Uiso 1 1 calc R U . . .
H01H H 1.224808 0.370486 0.779497 0.104 Uiso 1 1 calc R U . . .
H01I H 1.037439 0.381959 0.763681 0.104 Uiso 1 1 calc R U . . .
C20 C 0.2511(15) 0.2829(3) 0.4684(10) 0.090(4) Uani 1 1 d . . . . .
H01J H 0.199989 0.304184 0.457103 0.136 Uiso 1 1 calc R U . . .
H01K H 0.166056 0.266905 0.468498 0.136 Uiso 1 1 calc R U . . .
H01L H 0.295664 0.278209 0.405911 0.136 Uiso 1 1 calc R U . . .
C38 C -0.041(3) 0.4988(5) 0.304(3) 0.068(6) Uani 0.65(4) 1 d D . P A 1
H018 H -0.135708 0.487056 0.258247 0.081 Uiso 0.65(4) 1 calc R U P A 1
C37 C -0.033(4) 0.5315(5) 0.283(2) 0.075(7) Uani 0.65(4) 1 d D . P A 1
H019 H -0.124749 0.541931 0.228265 0.090 Uiso 0.65(4) 1 calc R U P A 1
C3 C 1.2220(14) 0.3929(3) 0.9872(12) 0.091(4) Uani 1 1 d . . . . .
H01M H 1.137044 0.409583 0.958772 0.136 Uiso 1 1 calc R U . . .
H01N H 1.324720 0.398966 0.971581 0.136 Uiso 1 1 calc R U . . .
H01O H 1.246726 0.390256 1.070210 0.136 Uiso 1 1 calc R U . . .
C29 C 0.4802(19) 0.5768(3) 0.7005(10) 0.088(4) Uani 1 1 d . . . . .
H01P H 0.483189 0.587435 0.633035 0.106 Uiso 1 1 calc R U . . .
C36 C 0.106(4) 0.5484(4) 0.343(2) 0.061(5) Uani 0.65(4) 1 d D . P A 1
H01Q H 0.110097 0.570624 0.328985 0.074 Uiso 0.65(4) 1 calc R U P A 1
C34A C 0.210(5) 0.5053(7) 0.442(5) 0.061(12) Uani 0.35(4) 1 d D . P A 2
H0 H 0.307147 0.499665 0.503764 0.073 Uiso 0.35(4) 1 calc R U P A 2
C35A C 0.183(6) 0.5375(7) 0.399(4) 0.079(13) Uani 0.35(4) 1 d D . P A 2
H1 H 0.268024 0.553157 0.427441 0.095 Uiso 0.35(4) 1 calc R U P A 2
C36A C 0.031(7) 0.5457(7) 0.315(4) 0.064(10) Uani 0.35(4) 1 d D . P A 2
H01R H 0.015070 0.566987 0.287173 0.077 Uiso 0.35(4) 1 calc R U P A 2
C37A C -0.095(6) 0.5243(9) 0.273(4) 0.064(10) Uani 0.35(4) 1 d D . P A 2
H2 H -0.196990 0.530504 0.216050 0.077 Uiso 0.35(4) 1 calc R U P A 2
C38A C -0.071(4) 0.4928(8) 0.314(5) 0.061(10) Uani 0.35(4) 1 d D . P A 2
H3 H -0.161752 0.478187 0.290855 0.074 Uiso 0.35(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.286(2) . ?
Ir1 P2 2.293(2) . ?
Ir1 Cl1 2.388(2) . ?
Ir1 C14 2.023(7) . ?
P1 O1 1.670(5) . ?
P1 C5 1.861(9) . ?
P1 C1 1.866(9) . ?
P2 O2 1.663(5) . ?
P2 C19 1.854(8) . ?
P2 C15 1.869(9) . ?
O2 C13 1.367(9) . ?
O1 C9 1.373(8) . ?
O4 C23 1.353(9) . ?
O4 C24 1.450(9) . ?
C14 C9 1.376(10) . ?
C14 C13 1.401(10) . ?
C9 C10 1.401(10) . ?
C13 C12 1.407(10) . ?
O3 C23 1.190(10) . ?
C5 C7 1.541(12) . ?
C5 C6 1.539(13) . ?
C5 C8 1.537(13) . ?
O6 C31 1.328(9) . ?
O6 C32 1.436(10) . ?
O5 C31 1.189(10) . ?
C12 C11 1.395(10) . ?
C12 C31 1.492(11) . ?
C10 C11 1.388(11) . ?
C10 C23 1.498(11) . ?
C11 H00H 0.9300 . ?
C19 C22 1.500(14) . ?
C19 C21 1.533(13) . ?
C19 C20 1.514(13) . ?
C7 H00A 0.9600 . ?
C7 H00B 0.9600 . ?
C7 H00C 0.9600 . ?
C6 H00D 0.9600 . ?
C6 H00E 0.9600 . ?
C6 H00F 0.9600 . ?
C24 H00G 0.9700 . ?
C24 H00I 0.9700 . ?
C24 C25 1.495(12) . ?
C15 C16 1.539(13) . ?
C15 C17 1.522(12) . ?
C15 C18 1.522(12) . ?
C33 C32 1.494(12) . ?
C33 C34 1.375(15) . ?
C33 C38 1.384(15) . ?
C33 C34A 1.371(19) . ?
C33 C38A 1.389(19) . ?
C1 C2 1.528(12) . ?
C1 C4 1.533(14) . ?
C1 C3 1.526(13) . ?
C25 C26 1.365(13) . ?
C25 C30 1.373(14) . ?
C32 H00J 0.9700 . ?
C32 H00K 0.9700 . ?
C8 H00L 0.9600 . ?
C8 H00M 0.9600 . ?
C8 H00N 0.9600 . ?
C2 H00O 0.9600 . ?
C2 H00P 0.9600 . ?
C2 H00Q 0.9600 . ?
C26 H00V 0.9300 . ?
C26 C27 1.389(13) . ?
C16 H00R 0.9600 . ?
C16 H00S 0.9600 . ?
C16 H00T 0.9600 . ?
C30 H00X 0.9300 . ?
C30 C29 1.376(15) . ?
C17 H00U 0.9600 . ?
C17 H00W 0.9600 . ?
C17 H00Y 0.9600 . ?
C18 H00Z 0.9600 . ?
C18 H 0.9600 . ?
C18 HA 0.9600 . ?
C22 H01A 0.9600 . ?
C22 H01B 0.9600 . ?
C22 H01C 0.9600 . ?
C27 H011 0.9300 . ?
C27 C28 1.342(15) . ?
C21 H01D 0.9600 . ?
C21 H01E 0.9600 . ?
C21 H01F 0.9600 . ?
C34 H013 0.9300 . ?
C34 C35 1.408(16) . ?
C28 H014 0.9300 . ?
C28 C29 1.359(16) . ?
C35 H015 0.9300 . ?
C35 C36 1.37(2) . ?
C4 H01G 0.9600 . ?
C4 H01H 0.9600 . ?
C4 H01I 0.9600 . ?
C20 H01J 0.9600 . ?
C20 H01K 0.9600 . ?
C20 H01L 0.9600 . ?
C38 H018 0.9300 . ?
C38 C37 1.370(18) . ?
C37 H019 0.9300 . ?
C37 C36 1.33(2) . ?
C3 H01M 0.9600 . ?
C3 H01N 0.9600 . ?
C3 H01O 0.9600 . ?
C29 H01P 0.9300 . ?
C36 H01Q 0.9300 . ?
C34A H0 0.9300 . ?
C34A C35A 1.41(2) . ?
C35A H1 0.9300 . ?
C35A C36A 1.37(2) . ?
C36A H01R 0.9300 . ?
C36A C37A 1.33(2) . ?
C37A H2 0.9300 . ?
C37A C38A 1.37(2) . ?
C38A H3 0.9300 . ?

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
P1 Ir1 P2 160.63(7) . . ?
P1 Ir1 Cl1 99.65(8) . . ?
P2 Ir1 Cl1 99.03(7) . . ?
C14 Ir1 P1 80.1(2) . . ?
C14 Ir1 P2 80.7(2) . . ?
C14 Ir1 Cl1 172.6(2) . . ?
O1 P1 Ir1 103.4(2) . . ?
O1 P1 C5 100.3(4) . . ?
O1 P1 C1 100.5(4) . . ?
C5 P1 Ir1 121.3(3) . . ?
C5 P1 C1 114.3(4) . . ?
C1 P1 Ir1 112.9(3) . . ?
O2 P2 Ir1 103.7(2) . . ?
O2 P2 C19 100.0(4) . . ?
O2 P2 C15 100.3(3) . . ?
C19 P2 Ir1 120.2(3) . . ?
C19 P2 C15 114.5(4) . . ?
C15 P2 Ir1 113.9(3) . . ?
C13 O2 P2 115.9(5) . . ?
C9 O1 P1 116.5(4) . . ?
C23 O4 C24 115.4(7) . . ?
C9 C14 Ir1 121.8(6) . . ?
C9 C14 C13 118.4(7) . . ?
C13 C14 Ir1 119.8(5) . . ?
O1 C9 C14 117.9(6) . . ?
O1 C9 C10 119.6(6) . . ?
C14 C9 C10 122.5(7) . . ?
O2 C13 C14 119.7(7) . . ?
O2 C13 C12 119.1(7) . . ?
C14 C13 C12 121.2(7) . . ?
C7 C5 P1 108.4(6) . . ?
C6 C5 P1 106.3(6) . . ?
C6 C5 C7 109.4(8) . . ?
C8 C5 P1 112.4(7) . . ?
C8 C5 C7 111.1(8) . . ?
C8 C5 C6 109.1(8) . . ?
C31 O6 C32 117.4(7) . . ?
C13 C12 C31 121.7(7) . . ?
C11 C12 C13 117.8(7) . . ?
C11 C12 C31 120.5(7) . . ?
C9 C10 C23 121.3(7) . . ?
C11 C10 C9 117.4(7) . . ?
C11 C10 C23 121.0(7) . . ?
C12 C11 H00H 118.8 . . ?
C10 C11 C12 122.5(7) . . ?
C10 C11 H00H 118.8 . . ?
C22 C19 P2 106.9(6) . . ?
C22 C19 C21 108.4(9) . . ?
C22 C19 C20 109.9(9) . . ?
C21 C19 P2 108.2(7) . . ?
C20 C19 P2 113.3(7) . . ?
C20 C19 C21 110.0(9) . . ?
C5 C7 H00A 109.5 . . ?
C5 C7 H00B 109.5 . . ?
C5 C7 H00C 109.5 . . ?
H00A C7 H00B 109.5 . . ?
H00A C7 H00C 109.5 . . ?
H00B C7 H00C 109.5 . . ?
O4 C23 C10 110.6(7) . . ?
O3 C23 O4 122.7(7) . . ?
O3 C23 C10 126.7(7) . . ?
O6 C31 C12 110.9(7) . . ?
O5 C31 O6 122.8(8) . . ?
O5 C31 C12 126.3(8) . . ?
C5 C6 H00D 109.5 . . ?
C5 C6 H00E 109.5 . . ?
C5 C6 H00F 109.5 . . ?
H00D C6 H00E 109.5 . . ?
H00D C6 H00F 109.5 . . ?
H00E C6 H00F 109.5 . . ?
O4 C24 H00G 110.4 . . ?
O4 C24 H00I 110.4 . . ?
O4 C24 C25 106.7(7) . . ?
H00G C24 H00I 108.6 . . ?
C25 C24 H00G 110.4 . . ?
C25 C24 H00I 110.4 . . ?
C16 C15 P2 105.1(6) . . ?
C17 C15 P2 114.1(6) . . ?
C17 C15 C16 108.6(8) . . ?
C17 C15 C18 110.2(8) . . ?
C18 C15 P2 110.2(7) . . ?
C18 C15 C16 108.3(9) . . ?
C34 C33 C32 119.3(10) . . ?
C34 C33 C38 116.7(13) . . ?
C38 C33 C32 123.7(13) . . ?
C34A C33 C32 129.9(16) . . ?
C34A C33 C38A 119.2(19) . . ?
C38A C33 C32 110.1(16) . . ?
C2 C1 P1 110.2(7) . . ?
C2 C1 C4 107.5(8) . . ?
C4 C1 P1 104.1(6) . . ?
C3 C1 P1 113.0(7) . . ?
C3 C1 C2 112.4(9) . . ?
C3 C1 C4 109.1(9) . . ?
C26 C25 C24 121.5(9) . . ?
C26 C25 C30 116.9(9) . . ?
C30 C25 C24 121.5(10) . . ?
O6 C32 C33 108.9(8) . . ?
O6 C32 H00J 109.9 . . ?
O6 C32 H00K 109.9 . . ?
C33 C32 H00J 109.9 . . ?
C33 C32 H00K 109.9 . . ?
H00J C32 H00K 108.3 . . ?
C5 C8 H00L 109.5 . . ?
C5 C8 H00M 109.5 . . ?
C5 C8 H00N 109.5 . . ?
H00L C8 H00M 109.5 . . ?
H00L C8 H00N 109.5 . . ?
H00M C8 H00N 109.5 . . ?
C1 C2 H00O 109.5 . . ?
C1 C2 H00P 109.5 . . ?
C1 C2 H00Q 109.5 . . ?
H00O C2 H00P 109.5 . . ?
H00O C2 H00Q 109.5 . . ?
H00P C2 H00Q 109.5 . . ?
C25 C26 H00V 119.0 . . ?
C25 C26 C27 121.9(10) . . ?
C27 C26 H00V 119.0 . . ?
C15 C16 H00R 109.5 . . ?
C15 C16 H00S 109.5 . . ?
C15 C16 H00T 109.5 . . ?
H00R C16 H00S 109.5 . . ?
H00R C16 H00T 109.5 . . ?
H00S C16 H00T 109.5 . . ?
C25 C30 H00X 119.4 . . ?
C25 C30 C29 121.2(11) . . ?
C29 C30 H00X 119.4 . . ?
C15 C17 H00U 109.5 . . ?
C15 C17 H00W 109.5 . . ?
C15 C17 H00Y 109.5 . . ?
H00U C17 H00W 109.5 . . ?
H00U C17 H00Y 109.5 . . ?
H00W C17 H00Y 109.5 . . ?
C15 C18 H00Z 109.5 . . ?
C15 C18 H 109.5 . . ?
C15 C18 HA 109.5 . . ?
H00Z C18 H 109.5 . . ?
H00Z C18 HA 109.5 . . ?
H C18 HA 109.5 . . ?
C19 C22 H01A 109.5 . . ?
C19 C22 H01B 109.5 . . ?
C19 C22 H01C 109.5 . . ?
H01A C22 H01B 109.5 . . ?
H01A C22 H01C 109.5 . . ?
H01B C22 H01C 109.5 . . ?
C26 C27 H011 120.1 . . ?
C28 C27 C26 119.7(11) . . ?
C28 C27 H011 120.1 . . ?
C19 C21 H01D 109.5 . . ?
C19 C21 H01E 109.5 . . ?
C19 C21 H01F 109.5 . . ?
H01D C21 H01E 109.5 . . ?
H01D C21 H01F 109.5 . . ?
H01E C21 H01F 109.5 . . ?
C33 C34 H013 119.7 . . ?
C33 C34 C35 120.6(14) . . ?
C35 C34 H013 119.7 . . ?
C27 C28 H014 120.1 . . ?
C27 C28 C29 119.8(11) . . ?
C29 C28 H014 120.1 . . ?
C34 C35 H015 120.5 . . ?
C36 C35 C34 119.0(15) . . ?
C36 C35 H015 120.5 . . ?
C1 C4 H01G 109.5 . . ?
C1 C4 H01H 109.5 . . ?
C1 C4 H01I 109.5 . . ?
H01G C4 H01H 109.5 . . ?
H01G C4 H01I 109.5 . . ?
H01H C4 H01I 109.5 . . ?
C19 C20 H01J 109.5 . . ?
C19 C20 H01K 109.5 . . ?
C19 C20 H01L 109.5 . . ?
H01J C20 H01K 109.5 . . ?
H01J C20 H01L 109.5 . . ?
H01K C20 H01L 109.5 . . ?
C33 C38 H018 118.7 . . ?
C37 C38 C33 122.6(17) . . ?
C37 C38 H018 118.7 . . ?
C38 C37 H019 120.2 . . ?
C36 C37 C38 119.6(15) . . ?
C36 C37 H019 120.2 . . ?
C1 C3 H01M 109.5 . . ?
C1 C3 H01N 109.5 . . ?
C1 C3 H01O 109.5 . . ?
H01M C3 H01N 109.5 . . ?
H01M C3 H01O 109.5 . . ?
H01N C3 H01O 109.5 . . ?
C30 C29 H01P 119.8 . . ?
C28 C29 C30 120.4(11) . . ?
C28 C29 H01P 119.8 . . ?
C35 C36 H01Q 119.4 . . ?
C37 C36 C35 121.2(14) . . ?
C37 C36 H01Q 119.4 . . ?
C33 C34A H0 121.1 . . ?
C33 C34A C35A 118(2) . . ?
C35A C34A H0 121.1 . . ?
C34A C35A H1 120.2 . . ?
C36A C35A C34A 120(2) . . ?
C36A C35A H1 120.2 . . ?
C35A C36A H01R 118.8 . . ?
C37A C36A C35A 122(2) . . ?
C37A C36A H01R 118.8 . . ?
C36A C37A H2 120.7 . . ?
C36A C37A C38A 119(2) . . ?
C38A C37A H2 120.7 . . ?
C33 C38A H3 119.4 . . ?
C37A C38A C33 121(2) . . ?
C37A C38A H3 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 P1 O1 C9 -4.0(6) . . . . ?
Ir1 P1 C5 C7 65.4(7) . . . . ?
Ir1 P1 C5 C6 -52.1(7) . . . . ?
Ir1 P1 C5 C8 -171.4(6) . . . . ?
Ir1 P1 C1 C2 -87.0(7) . . . . ?
Ir1 P1 C1 C4 28.0(7) . . . . ?
Ir1 P1 C1 C3 146.3(7) . . . . ?
Ir1 P2 O2 C13 5.1(6) . . . . ?
Ir1 P2 C19 C22 48.4(8) . . . . ?
Ir1 P2 C19 C21 -68.2(8) . . . . ?
Ir1 P2 C19 C20 169.6(7) . . . . ?
Ir1 P2 C15 C16 -35.2(7) . . . . ?
Ir1 P2 C15 C17 -154.0(6) . . . . ?
Ir1 P2 C15 C18 81.3(7) . . . . ?
Ir1 C14 C9 O1 -5.5(10) . . . . ?
Ir1 C14 C9 C10 173.8(6) . . . . ?
Ir1 C14 C13 O2 0.0(10) . . . . ?
Ir1 C14 C13 C12 -178.4(6) . . . . ?
P1 O1 C9 C14 6.2(9) . . . . ?
P1 O1 C9 C10 -173.2(6) . . . . ?
P2 O2 C13 C14 -3.9(9) . . . . ?
P2 O2 C13 C12 174.6(6) . . . . ?
O2 P2 C19 C22 -64.0(8) . . . . ?
O2 P2 C19 C21 179.4(7) . . . . ?
O2 P2 C19 C20 57.3(8) . . . . ?
O2 P2 C15 C16 74.9(7) . . . . ?
O2 P2 C15 C17 -43.9(8) . . . . ?
O2 P2 C15 C18 -168.5(7) . . . . ?
O2 C13 C12 C11 -174.8(7) . . . . ?
O2 C13 C12 C31 6.1(12) . . . . ?
O1 P1 C5 C7 178.1(6) . . . . ?
O1 P1 C5 C6 60.7(7) . . . . ?
O1 P1 C5 C8 -58.7(7) . . . . ?
O1 P1 C1 C2 163.5(7) . . . . ?
O1 P1 C1 C4 -81.5(6) . . . . ?
O1 P1 C1 C3 36.7(8) . . . . ?
O1 C9 C10 C11 -175.5(7) . . . . ?
O1 C9 C10 C23 10.3(12) . . . . ?
O4 C24 C25 C26 90.9(10) . . . . ?
O4 C24 C25 C30 -89.6(11) . . . . ?
C14 C9 C10 C11 5.2(12) . . . . ?
C14 C9 C10 C23 -169.0(7) . . . . ?
C14 C13 C12 C11 3.6(12) . . . . ?
C14 C13 C12 C31 -175.5(7) . . . . ?
C9 C14 C13 O2 177.8(7) . . . . ?
C9 C14 C13 C12 -0.7(11) . . . . ?
C9 C10 C11 C12 -2.1(12) . . . . ?
C9 C10 C23 O4 178.4(7) . . . . ?
C9 C10 C23 O3 0.1(14) . . . . ?
C13 C14 C9 O1 176.8(7) . . . . ?
C13 C14 C9 C10 -3.9(12) . . . . ?
C13 C12 C11 C10 -2.2(12) . . . . ?
C13 C12 C31 O6 -156.1(8) . . . . ?
C13 C12 C31 O5 25.4(14) . . . . ?
C5 P1 O1 C9 -129.8(6) . . . . ?
C5 P1 C1 C2 57.1(8) . . . . ?
C5 P1 C1 C4 172.1(6) . . . . ?
C5 P1 C1 C3 -69.7(9) . . . . ?
C11 C12 C31 O6 24.8(11) . . . . ?
C11 C12 C31 O5 -153.7(10) . . . . ?
C11 C10 C23 O4 4.4(11) . . . . ?
C11 C10 C23 O3 -173.9(9) . . . . ?
C19 P2 O2 C13 129.8(6) . . . . ?
C19 P2 C15 C16 -179.0(7) . . . . ?
C19 P2 C15 C17 62.1(8) . . . . ?
C19 P2 C15 C18 -62.5(8) . . . . ?
C23 O4 C24 C25 -178.8(8) . . . . ?
C23 C10 C11 C12 172.2(8) . . . . ?
C31 O6 C32 C33 -176.2(8) . . . . ?
C31 C12 C11 C10 176.9(8) . . . . ?
C24 O4 C23 O3 5.8(13) . . . . ?
C24 O4 C23 C10 -172.6(7) . . . . ?
C24 C25 C26 C27 -179.7(9) . . . . ?
C24 C25 C30 C29 -180.0(11) . . . . ?
C15 P2 O2 C13 -112.8(6) . . . . ?
C15 P2 C19 C22 -170.3(7) . . . . ?
C15 P2 C19 C21 73.2(8) . . . . ?
C15 P2 C19 C20 -49.0(9) . . . . ?
C33 C34 C35 C36 -2(4) . . . . ?
C33 C38 C37 C36 4(4) . . . . ?
C33 C34A C35A C36A 6(8) . . . . ?
C1 P1 O1 C9 112.9(6) . . . . ?
C1 P1 C5 C7 -75.3(7) . . . . ?
C1 P1 C5 C6 167.2(6) . . . . ?
C1 P1 C5 C8 47.8(8) . . . . ?
C25 C26 C27 C28 -0.6(17) . . . . ?
C25 C30 C29 C28 0(2) . . . . ?
C32 O6 C31 O5 2.3(14) . . . . ?
C32 O6 C31 C12 -176.2(8) . . . . ?
C32 C33 C34 C35 180.0(19) . . . . ?
C32 C33 C38 C37 179(2) . . . . ?
C32 C33 C34A C35A 179(3) . . . . ?
C32 C33 C38A C37A -177(4) . . . . ?
C26 C25 C30 C29 -0.5(17) . . . . ?
C26 C27 C28 C29 0.0(18) . . . . ?
C30 C25 C26 C27 0.8(15) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C34 C33 C32 O6 3(2) . . . . ?
C34 C33 C38 C37 -7(4) . . . . ?
C34 C35 C36 C37 -1(3) . . . . ?
C38 C33 C32 O6 177.1(19) . . . . ?
C38 C33 C34 C35 6(4) . . . . ?
C38 C37 C36 C35 0(4) . . . . ?
C34A C33 C32 O6 -3(4) . . . . ?
C34A C33 C38A C37A 13(8) . . . . ?
C34A C35A C36A C37A 0(7) . . . . ?
C35A C36A C37A C38A 0(6) . . . . ?
C36A C37A C38A C33 -6(7) . . . . ?
C38A C33 C32 O6 -173(3) . . . . ?
C38A C33 C34A C35A -12(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.252
_oxdiff_exptl_absorpt_empirical_full_min 0.935
