# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_as136
_database_code_depnum_ccdc_archive 'CCDC 2090576'
loop_
_audit_author_name
_audit_author_address
'Nathan Halcovitch'
;Lancaster University
United Kingdom
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H37 Ir P'
_chemical_formula_sum            'C35 H37 Ir P'
_chemical_formula_weight         680.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 H74 Ir2 P2'
_chemical_oxdiff_usercomment     AC175A
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'
Ir Ir -4.7710 6.5667 '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'

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

_cell_length_a                   10.9650(3)
_cell_length_b                   11.3610(3)
_cell_length_c                   14.1758(4)
_cell_angle_alpha                75.957(2)
_cell_angle_beta                 68.820(3)
_cell_angle_gamma                62.077(3)
_cell_volume                     1449.14(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25832
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.0230
_cell_measurement_theta_min      4.4030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.585
_exptl_absorpt_correction_T_max  0.64135
_exptl_absorpt_correction_T_min  0.61453
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             678
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -4 4 0.0288
5 4 -4 0.0288
-7 -3 -5 0.0235
7 3 5 0.0235
0 6 4 0.0328
0 -6 -4 0.0328
-4 -6 -6 0.0238
4 6 6 0.0238

_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.037
_exptl_crystal_size_rad          0.034
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.5650 -4.2768 3.5985 0.2307 0.9627 -0.1411
4.5650 4.2768 -3.5985 -0.2307 -0.9627 0.1411
-6.8785 -2.9323 -5.2963 0.9124 0.1692 -0.3727
6.8785 2.9323 5.2963 -0.9124 -0.1692 0.3727
0.2224 6.0163 4.3914 0.2932 0.0560 0.9544
-0.2224 -6.0163 -4.3914 -0.2932 -0.0560 -0.9544
-3.9466 -6.3866 -6.3914 0.2672 0.0482 -0.9624
3.9466 6.3866 6.3914 -0.2672 -0.0482 0.9624

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.317
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2282
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  34.00   1.00    5.00    --  -40.17  57.00-150.00  104
  2  ω   -116.00 -14.00   1.00    5.00    --  -40.17 -38.00  60.00  102
  3  ω    -92.00  -2.00   1.00    5.00    --  -40.17 125.00 -90.00   90
  4  ω   -116.00 -14.00   1.00    5.00    --  -40.17 -38.00 -30.00  102
  5  ω    -92.00  -2.00   1.00    5.00    --  -40.17 125.00-120.00   90
  6  ω     23.00  97.00   1.00    5.00    --   40.17-125.00  90.00   74
  7  ω    100.00 178.00   1.00   20.00    --  113.00 111.00 -90.00   78
  8  ω     57.00 150.00   1.00   20.00    --  113.00 178.00 -90.00   93
  9  ω    100.00 178.00   1.00   20.00    --  113.00 111.00-180.00   78
 10  ω    100.00 178.00   1.00   20.00    --  113.00 111.00  60.00   78
 11  ω     29.00 110.00   1.00   20.00    --  113.00 -94.00   0.00   81
 12  ω     52.00 178.00   1.00   20.00    --  113.00  15.00   0.00  126
 13  ω     29.00 110.00   1.00   20.00    --  113.00 -94.00  60.00   81
 14  ω     35.00 113.00   1.00   20.00    --  113.00-111.00 -60.00   78
 15  ω     35.00 113.00   1.00   20.00    --  113.00-111.00 150.00   78
 16  ω     35.00 113.00   1.00   20.00    --  113.00-111.00 120.00   78
 17  ω     35.00 113.00   1.00   20.00    --  113.00-111.00  60.00   78
 18  ω     79.00 178.00   1.00   20.00    --  113.00  77.00   0.00   99
 19  ω     79.00 178.00   1.00   20.00    --  113.00  77.00 -60.00   99
 20  ω     35.00 144.00   1.00   20.00    --  113.00 -30.00 -60.00  109
 21  ω     29.00 110.00   1.00   20.00    --  113.00 -94.00 -30.00   81
 22  ω    100.00 178.00   1.00   20.00    --  113.00 111.00   0.00   78
 23  ω     35.00 113.00   1.00   20.00    --  113.00-111.00 -30.00   78
 24  ω     83.00 178.00   1.00   20.00    --  113.00  61.00-120.00   95
 25  ω     29.00 110.00   1.00   20.00    --  113.00 -94.00-150.00   81
 26  ω     83.00 178.00   1.00   20.00    --  113.00  61.00 120.00   95
 27  ω   -114.00 -11.00   1.00    5.00    --  -40.17 -57.00-150.00  103
 28  ω   -119.00  -7.00   1.00    5.00    --  -40.17 -77.00 -60.00  112
 29  ω    -34.00  70.00   1.00    5.00    --   40.17 -57.00  30.00  104
 30  ω      7.00 119.00   1.00    5.00    --   40.17  77.00  60.00  112
 31  ω      1.00  27.00   1.00    5.00    --   40.17  93.00 -93.39   26
 32  ω      7.00 119.00   1.00    5.00    --   40.17  77.00 150.00  112
 33  ω     83.00 178.00   1.00   20.00    --  113.00  61.00  60.00   95
 34  ω     83.00 178.00   1.00   20.00    --  113.00  61.00 -90.00   95
 35  ω     79.00 178.00   1.00   20.00    --  113.00  77.00 -30.00   99
 36  ω     83.00 178.00   1.00   20.00    --  113.00  61.00 150.00   95
 37  ω     79.00 178.00   1.00   20.00    --  113.00  77.00 120.00   99
 38  ω     83.00 178.00   1.00   20.00    --  113.00  61.00  90.00   95
 39  ω     79.00 178.00   1.00   20.00    --  113.00  77.00  30.00   99
 40  ω     79.00 178.00   1.00   20.00    --  113.00  77.00-180.00   99
 41  ω     79.00 178.00   1.00   20.00    --  113.00  77.00-120.00   99
 42  ω     83.00 158.00   1.00   20.00    --  113.00  61.00-150.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1427123000
_diffrn_orient_matrix_UB_12      0.0746242000
_diffrn_orient_matrix_UB_13      -0.0282449000
_diffrn_orient_matrix_UB_21      -0.0754890000
_diffrn_orient_matrix_UB_22      -0.0606565000
_diffrn_orient_matrix_UB_23      0.0996859000
_diffrn_orient_matrix_UB_31      -0.0390162000
_diffrn_orient_matrix_UB_32      0.1203871000
_diffrn_orient_matrix_UB_33      0.0543811000
_diffrn_oxdiff_digest_frames     
;
0109ef88acd18448bfa5d518507b336098038233cb9
;
_diffrn_oxdiff_digest_hkl        
;
01cf6706f9557e76237766ba35418b1b9a80ab
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5896
_reflns_number_total             6029
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0174
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+0.7859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0486
_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.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.37476(2) 0.31121(2) 0.29957(2) 0.01491(4) Uani 1 1 d . . . . .
P1 P 0.33453(5) 0.52555(5) 0.26605(4) 0.01505(10) Uani 1 1 d . . . . .
C1 C 0.3815(2) 0.1969(2) 0.45198(17) 0.0226(4) Uani 1 1 d . . . . .
C2 C 0.4877(2) 0.2487(2) 0.42105(17) 0.0215(4) Uani 1 1 d . . . . .
C3 C 0.5941(2) 0.1896(2) 0.33017(17) 0.0212(4) Uani 1 1 d . . . . .
C4 C 0.5535(2) 0.1020(2) 0.30550(17) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.4211(2) 0.1069(2) 0.37869(17) 0.0212(4) Uani 1 1 d . . . . .
C6 C 0.2609(3) 0.2150(3) 0.54897(18) 0.0310(5) Uani 1 1 d . . . . .
H6A H 0.2461 0.2881 0.5808 0.047 Uiso 1 1 calc GR . . . .
H6B H 0.2853 0.1346 0.5938 0.047 Uiso 1 1 calc GR . . . .
H6C H 0.1742 0.2339 0.5344 0.047 Uiso 1 1 calc GR . . . .
C7 C 0.5005(3) 0.3365(3) 0.4775(2) 0.0297(5) Uani 1 1 d . . . . .
H7A H 0.5184 0.4078 0.4314 0.045 Uiso 1 1 calc GR . . . .
H7B H 0.5789 0.2845 0.5067 0.045 Uiso 1 1 calc GR . . . .
H7C H 0.4124 0.3732 0.5305 0.045 Uiso 1 1 calc GR . . . .
C8 C 0.7329(3) 0.2047(3) 0.2796(2) 0.0290(5) Uani 1 1 d . . . . .
H8A H 0.7624 0.1946 0.2084 0.044 Uiso 1 1 calc GR . . . .
H8B H 0.8060 0.1375 0.3095 0.044 Uiso 1 1 calc GR . . . .
H8C H 0.7189 0.2917 0.2885 0.044 Uiso 1 1 calc GR . . . .
C9 C 0.6444(3) 0.0108(2) 0.22177(19) 0.0278(5) Uani 1 1 d . . . . .
H9A H 0.6000 -0.0455 0.2237 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.7385 -0.0436 0.2306 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.6528 0.0633 0.1575 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.3485(3) 0.0189(2) 0.3881(2) 0.0302(5) Uani 1 1 d . . . . .
H10A H 0.2492 0.0599 0.4270 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.3959 -0.0666 0.4217 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.3539 0.0071 0.3216 0.045 Uiso 1 1 calc GR . . . .
C11 C 0.5004(2) 0.5510(2) 0.21282(16) 0.0184(4) Uani 1 1 d . . . . .
C12 C 0.5433(3) 0.6120(3) 0.26089(18) 0.0279(5) Uani 1 1 d . . . . .
H12 H 0.4827 0.6491 0.3218 0.033 Uiso 1 1 calc R . . . .
C13 C 0.6766(3) 0.6179(3) 0.2182(2) 0.0373(6) Uani 1 1 d . . . . .
H13 H 0.7053 0.6573 0.2515 0.045 Uiso 1 1 calc R . . . .
C14 C 0.7669(3) 0.5653(3) 0.1264(2) 0.0313(5) Uani 1 1 d . . . . .
H14 H 0.8548 0.5715 0.0974 0.038 Uiso 1 1 calc R . . . .
C15 C 0.7258(2) 0.5035(2) 0.07822(17) 0.0238(4) Uani 1 1 d . . . . .
H15 H 0.7863 0.4676 0.0168 0.029 Uiso 1 1 calc R . . . .
C16 C 0.5944(2) 0.4950(2) 0.12157(16) 0.0201(4) Uani 1 1 d . . . . .
H16 H 0.5683 0.4515 0.0896 0.024 Uiso 1 1 calc R . . . .
C17 C 0.2296(2) 0.6277(2) 0.37442(16) 0.0188(4) Uani 1 1 d . . . . .
C18 C 0.1691(2) 0.5719(2) 0.46757(17) 0.0233(4) Uani 1 1 d . . . . .
H18 H 0.1825 0.4835 0.4740 0.028 Uiso 1 1 calc R . . . .
C19 C 0.0890(3) 0.6469(3) 0.55114(18) 0.0277(5) Uani 1 1 d . . . . .
H19 H 0.0494 0.6084 0.6130 0.033 Uiso 1 1 calc R . . . .
C20 C 0.0680(3) 0.7785(3) 0.54228(18) 0.0274(5) Uani 1 1 d . . . . .
H20 H 0.0169 0.8278 0.5986 0.033 Uiso 1 1 calc R . . . .
C21 C 0.1238(3) 0.8369(2) 0.4486(2) 0.0282(5) Uani 1 1 d . . . . .
H21 H 0.1080 0.9260 0.4421 0.034 Uiso 1 1 calc R . . . .
C22 C 0.2029(3) 0.7624(2) 0.36509(18) 0.0249(4) Uani 1 1 d . . . . .
H22 H 0.2385 0.8023 0.3025 0.030 Uiso 1 1 calc R . . . .
C23 C 0.2265(2) 0.6329(2) 0.17902(16) 0.0177(4) Uani 1 1 d . . . . .
C24 C 0.2716(2) 0.7108(2) 0.09436(16) 0.0205(4) Uani 1 1 d . . . . .
H24 H 0.3643 0.7057 0.0761 0.025 Uiso 1 1 calc R . . . .
C25 C 0.1783(3) 0.7968(2) 0.03650(18) 0.0261(5) Uani 1 1 d . . . . .
H25 H 0.2092 0.8489 -0.0198 0.031 Uiso 1 1 calc R . . . .
C26 C 0.0403(3) 0.8050(2) 0.06242(19) 0.0269(5) Uani 1 1 d . . . . .
H26 H -0.0215 0.8625 0.0238 0.032 Uiso 1 1 calc R . . . .
C27 C -0.0054(2) 0.7269(2) 0.14655(19) 0.0251(4) Uani 1 1 d . . . . .
H27 H -0.0978 0.7317 0.1640 0.030 Uiso 1 1 calc R . . . .
C28 C 0.0864(2) 0.6417(2) 0.20480(18) 0.0219(4) Uani 1 1 d . . . . .
H28 H 0.0548 0.5901 0.2612 0.026 Uiso 1 1 calc R . . . .
C29 C 0.3788(2) 0.3030(2) 0.14924(16) 0.0189(4) Uani 1 1 d . . . . .
H29A H 0.3373 0.3936 0.1188 0.023 Uiso 1 1 calc R . . . .
H29B H 0.4783 0.2606 0.1089 0.023 Uiso 1 1 calc R . . . .
C30 C 0.2988(2) 0.2286(2) 0.14478(16) 0.0204(4) Uani 1 1 d . . . . .
C31 C 0.3691(3) 0.0988(2) 0.1151(2) 0.0286(5) Uani 1 1 d . . . . .
H31 H 0.4693 0.0580 0.0940 0.034 Uiso 1 1 calc R . . . .
C32 C 0.2924(3) 0.0289(3) 0.1163(2) 0.0350(6) Uani 1 1 d . . . . .
H32 H 0.3419 -0.0585 0.0981 0.042 Uiso 1 1 calc R . . . .
C33 C 0.1438(3) 0.0884(3) 0.1443(2) 0.0343(6) Uani 1 1 d . . . . .
H33 H 0.0925 0.0411 0.1469 0.041 Uiso 1 1 calc R . . . .
C34 C 0.0717(3) 0.2205(3) 0.1686(2) 0.0334(5) Uani 1 1 d . . . . .
H34 H -0.0284 0.2632 0.1845 0.040 Uiso 1 1 calc R . . . .
C35 C 0.1483(3) 0.2885(3) 0.16915(18) 0.0266(5) Uani 1 1 d . . . . .
H35 H 0.0983 0.3764 0.1862 0.032 Uiso 1 1 calc R . . . .


_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 2.2213(5) . ?
Ir1 C1 2.241(2) . ?
Ir1 C2 2.265(2) . ?
Ir1 C3 2.288(2) . ?
Ir1 C4 2.271(2) . ?
Ir1 C5 2.224(2) . ?
Ir1 C29 2.139(2) . ?
P1 C11 1.832(2) . ?
P1 C17 1.835(2) . ?
P1 C23 1.840(2) . ?
C1 C2 1.430(3) . ?
C1 C5 1.444(3) . ?
C1 C6 1.500(3) . ?
C2 C3 1.439(3) . ?
C2 C7 1.502(3) . ?
C3 C4 1.416(3) . ?
C3 C8 1.502(3) . ?
C4 C5 1.433(3) . ?
C4 C9 1.500(3) . ?
C5 C10 1.502(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.390(3) . ?
C11 C16 1.401(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(3) . ?
C17 C22 1.398(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(3) . ?
C23 C28 1.405(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.399(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(3) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.499(3) . ?
C30 C31 1.396(3) . ?
C30 C35 1.399(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(4) . ?
C35 H35 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 C1 124.23(6) . . ?
P1 Ir1 C2 100.58(6) . . ?
P1 Ir1 C3 109.19(6) . . ?
P1 Ir1 C4 142.31(6) . . ?
P1 Ir1 C5 161.52(6) . . ?
C1 Ir1 C2 37.00(8) . . ?
C1 Ir1 C3 61.76(8) . . ?
C1 Ir1 C4 61.88(8) . . ?
C2 Ir1 C3 36.86(8) . . ?
C2 Ir1 C4 61.16(8) . . ?
C4 Ir1 C3 36.19(8) . . ?
C5 Ir1 C1 37.73(9) . . ?
C5 Ir1 C2 62.20(8) . . ?
C5 Ir1 C3 61.78(8) . . ?
C5 Ir1 C4 37.16(8) . . ?
C29 Ir1 P1 90.97(6) . . ?
C29 Ir1 C1 144.62(8) . . ?
C29 Ir1 C2 150.48(8) . . ?
C29 Ir1 C3 113.65(8) . . ?
C29 Ir1 C4 93.39(8) . . ?
C29 Ir1 C5 107.37(8) . . ?
C11 P1 Ir1 113.21(7) . . ?
C11 P1 C17 104.92(10) . . ?
C11 P1 C23 103.55(9) . . ?
C17 P1 Ir1 115.87(7) . . ?
C17 P1 C23 97.74(9) . . ?
C23 P1 Ir1 119.40(7) . . ?
C2 C1 Ir1 72.38(12) . . ?
C2 C1 C5 107.57(19) . . ?
C2 C1 C6 127.7(2) . . ?
C5 C1 Ir1 70.48(12) . . ?
C5 C1 C6 124.3(2) . . ?
C6 C1 Ir1 128.58(16) . . ?
C1 C2 Ir1 70.62(12) . . ?
C1 C2 C3 108.3(2) . . ?
C1 C2 C7 127.4(2) . . ?
C3 C2 Ir1 72.45(12) . . ?
C3 C2 C7 123.9(2) . . ?
C7 C2 Ir1 128.13(15) . . ?
C2 C3 Ir1 70.70(12) . . ?
C2 C3 C8 125.4(2) . . ?
C4 C3 Ir1 71.24(12) . . ?
C4 C3 C2 107.80(19) . . ?
C4 C3 C8 126.3(2) . . ?
C8 C3 Ir1 129.68(16) . . ?
C3 C4 Ir1 72.56(12) . . ?
C3 C4 C5 108.83(19) . . ?
C3 C4 C9 124.2(2) . . ?
C5 C4 Ir1 69.65(11) . . ?
C5 C4 C9 126.8(2) . . ?
C9 C4 Ir1 128.25(15) . . ?
C1 C5 Ir1 71.79(12) . . ?
C1 C5 C10 125.3(2) . . ?
C4 C5 Ir1 73.19(12) . . ?
C4 C5 C1 107.51(19) . . ?
C4 C5 C10 126.5(2) . . ?
C10 C5 Ir1 127.82(16) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 124.32(17) . . ?
C12 C11 C16 118.6(2) . . ?
C16 C11 P1 116.85(16) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.9(2) . . ?
C15 C16 H16 119.6 . . ?
C18 C17 P1 119.41(17) . . ?
C18 C17 C22 118.7(2) . . ?
C22 C17 P1 121.78(16) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C24 C23 P1 124.22(16) . . ?
C24 C23 C28 118.9(2) . . ?
C28 C23 P1 116.79(16) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(2) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(2) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.4(2) . . ?
C27 C28 H28 119.8 . . ?
Ir1 C29 H29A 108.7 . . ?
Ir1 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 Ir1 114.07(14) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C31 C30 C29 122.5(2) . . ?
C31 C30 C35 116.8(2) . . ?
C35 C30 C29 120.7(2) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.5(2) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(2) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 H35 119.1 . . ?
C34 C35 C30 121.8(2) . . ?
C34 C35 H35 119.1 . . ?

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 C11 C12 -115.2(2) . . . . ?
Ir1 P1 C11 C16 59.41(18) . . . . ?
Ir1 P1 C17 C18 -6.3(2) . . . . ?
Ir1 P1 C17 C22 176.58(16) . . . . ?
Ir1 P1 C23 C24 -126.73(17) . . . . ?
Ir1 P1 C23 C28 57.44(18) . . . . ?
Ir1 C1 C2 C3 -63.08(15) . . . . ?
Ir1 C1 C2 C7 123.7(2) . . . . ?
Ir1 C1 C5 C4 64.97(14) . . . . ?
Ir1 C1 C5 C10 -123.9(2) . . . . ?
Ir1 C2 C3 C4 -61.95(14) . . . . ?
Ir1 C2 C3 C8 125.5(2) . . . . ?
Ir1 C3 C4 C5 -60.52(14) . . . . ?
Ir1 C3 C4 C9 124.8(2) . . . . ?
Ir1 C4 C5 C1 -64.04(14) . . . . ?
Ir1 C4 C5 C10 125.0(2) . . . . ?
Ir1 C29 C30 C31 -103.1(2) . . . . ?
Ir1 C29 C30 C35 77.9(2) . . . . ?
P1 C11 C12 C13 175.0(2) . . . . ?
P1 C11 C16 C15 -176.80(17) . . . . ?
P1 C17 C18 C19 -179.99(18) . . . . ?
P1 C17 C22 C21 -179.64(19) . . . . ?
P1 C23 C24 C25 -175.39(17) . . . . ?
P1 C23 C28 C27 176.02(17) . . . . ?
C1 C2 C3 Ir1 61.91(14) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C1 C2 C3 C8 -172.6(2) . . . . ?
C2 C1 C5 Ir1 -63.32(15) . . . . ?
C2 C1 C5 C4 1.7(2) . . . . ?
C2 C1 C5 C10 172.8(2) . . . . ?
C2 C3 C4 Ir1 61.60(14) . . . . ?
C2 C3 C4 C5 1.1(2) . . . . ?
C2 C3 C4 C9 -173.58(19) . . . . ?
C3 C4 C5 Ir1 62.34(15) . . . . ?
C3 C4 C5 C1 -1.7(2) . . . . ?
C3 C4 C5 C10 -172.7(2) . . . . ?
C5 C1 C2 Ir1 62.08(14) . . . . ?
C5 C1 C2 C3 -1.0(2) . . . . ?
C5 C1 C2 C7 -174.2(2) . . . . ?
C6 C1 C2 Ir1 -125.6(2) . . . . ?
C6 C1 C2 C3 171.4(2) . . . . ?
C6 C1 C2 C7 -1.9(4) . . . . ?
C6 C1 C5 Ir1 124.0(2) . . . . ?
C6 C1 C5 C4 -171.0(2) . . . . ?
C6 C1 C5 C10 0.1(3) . . . . ?
C7 C2 C3 Ir1 -124.6(2) . . . . ?
C7 C2 C3 C4 173.5(2) . . . . ?
C7 C2 C3 C8 0.9(3) . . . . ?
C8 C3 C4 Ir1 -126.0(2) . . . . ?
C8 C3 C4 C5 173.5(2) . . . . ?
C8 C3 C4 C9 -1.1(3) . . . . ?
C9 C4 C5 Ir1 -123.2(2) . . . . ?
C9 C4 C5 C1 172.8(2) . . . . ?
C9 C4 C5 C10 1.8(4) . . . . ?
C11 P1 C17 C18 -131.93(18) . . . . ?
C11 P1 C17 C22 51.0(2) . . . . ?
C11 P1 C23 C24 0.2(2) . . . . ?
C11 P1 C23 C28 -175.62(17) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
C12 C11 C16 C15 -1.9(3) . . . . ?
C12 C13 C14 C15 -1.7(5) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C11 1.5(4) . . . . ?
C16 C11 C12 C13 0.5(4) . . . . ?
C17 P1 C11 C12 12.1(2) . . . . ?
C17 P1 C11 C16 -173.32(17) . . . . ?
C17 P1 C23 C24 107.67(19) . . . . ?
C17 P1 C23 C28 -68.15(18) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C17 C22 C21 3.2(3) . . . . ?
C18 C19 C20 C21 1.9(4) . . . . ?
C19 C20 C21 C22 -1.5(4) . . . . ?
C20 C21 C22 C17 -1.1(4) . . . . ?
C22 C17 C18 C19 -2.8(3) . . . . ?
C23 P1 C11 C12 114.1(2) . . . . ?
C23 P1 C11 C16 -71.34(18) . . . . ?
C23 P1 C17 C18 121.75(18) . . . . ?
C23 P1 C17 C22 -55.4(2) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C23 C28 C27 0.0(3) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C27 C28 C23 -0.4(3) . . . . ?
C28 C23 C24 C25 0.4(3) . . . . ?
C29 C30 C31 C32 176.8(2) . . . . ?
C29 C30 C35 C34 -178.0(2) . . . . ?
C30 C31 C32 C33 2.0(4) . . . . ?
C31 C30 C35 C34 2.9(4) . . . . ?
C31 C32 C33 C34 1.7(4) . . . . ?
C32 C33 C34 C35 -3.0(4) . . . . ?
C33 C34 C35 C30 0.6(4) . . . . ?
C35 C30 C31 C32 -4.2(4) . . . . ?

_olex2_exptl_crystal_mounting_method 
'mounted on a Mitegen loop using Paratone-N oil'
_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 1.732
_oxdiff_exptl_absorpt_empirical_full_min 0.805
_chemical_properties_physical    Air-sensitive
