# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_sbd21001
_database_code_depnum_ccdc_archive 'CCDC 2226722'
loop_
_audit_author_name
_audit_author_address
'Adrian C Whitwood'
;University of York
United Kingdom
;
_audit_update_record             
;
2022-12-15 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H49 Ir P4'
_chemical_formula_sum            'C52 H49 Ir P4'
_chemical_formula_weight         989.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H49 Ir1 P4'
_chemical_oxdiff_usercomment     'Paven Kisten [Ir(h)4(dppe)]-K+'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.09632(17)
_cell_length_b                   20.7085(4)
_cell_length_c                   20.9765(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.7143(16)
_cell_angle_gamma                90
_cell_volume                     4385.44(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9199
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      70.9900
_cell_measurement_theta_min      4.7150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.536
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0251
1 0 1 0.0203
0 0 -1 0.0501
0 0 1 0.0688
0 1 0 0.0449
0 -1 0 0.0739
0 -1 1 0.0371

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran and toluene'
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.045
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
-0.9986 -0.0011 -1.0004 0.1098 0.1248 -0.0356
0.9986 0.0011 1.0004 -0.1098 -0.1248 0.0356
0.0008 -0.0014 -1.0002 -0.0292 0.0657 -0.0151
-0.0008 0.0014 1.0002 0.0292 -0.0657 0.0151
0.0016 0.9990 0.0005 -0.0032 -0.0181 -0.0720
-0.0016 -0.9990 -0.0005 0.0032 0.0181 0.0720
-0.0024 -0.9977 0.9997 0.0324 -0.0476 0.0871

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15880
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.067
_diffrn_reflns_theta_max         67.067
_diffrn_reflns_theta_min         4.216
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  42.00   1.00    1.00    --    0.00  77.00-180.00   43
  2  ω    -16.00  23.00   1.00    1.00    --    0.00 -77.00-120.00   39
  3  ω    -20.00  27.00   1.00    1.00    --    0.00 -77.00-180.00   47
  4  ω     42.00 105.00   1.00    1.50    --   54.00  57.00-150.00   63
  5  ω     37.00 110.00   1.00    1.50    --   54.00-125.00-180.00   73
  6  ω    -17.00  98.00   1.00    1.50    --   54.00 -19.00  30.00  115
  7  ω     68.00  93.00   1.00    1.50    --   54.00  57.00-180.00   25
  8  ω     64.00 146.00   1.00    1.50    --  108.00 178.00-150.00   82
  9  ω     37.00  64.00   1.00    1.50    --  108.00 -91.00  90.00   27
 10  ω     35.00  68.00   1.00    1.50    --  108.00 -25.00 -90.00   33
 11  ω     52.00 121.00   1.00    1.50    --  108.00 -63.00 -60.00   69
 12  ω     91.00 121.00   1.00    1.50    --  108.00  50.00 -90.00   30
 13  ω     82.00 178.00   1.00    1.50    --  108.00  38.00  90.00   96
 14  ω     90.00 176.00   1.00    1.50    --  108.00  25.00  30.00   86
 15  ω     85.00 129.00   1.00    1.50    --  108.00 -25.00 -90.00   44
 16  ω     84.00 109.00   1.00    1.50    --  108.00-111.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1391041000
_diffrn_orient_matrix_UB_12      -0.0029920000
_diffrn_orient_matrix_UB_13      0.0291090000
_diffrn_orient_matrix_UB_21      -0.0591540000
_diffrn_orient_matrix_UB_22      -0.0179744000
_diffrn_orient_matrix_UB_23      -0.0657168000
_diffrn_orient_matrix_UB_31      0.0204439000
_diffrn_orient_matrix_UB_32      -0.0721351000
_diffrn_orient_matrix_UB_33      0.0152273000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                6644
_reflns_number_total             7820
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.032
_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)+(0.0210P)²+0.2014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0540
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C39(H39A,H39B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.3643(3) 0.18000(16) 0.24946(14) 0.0147(7) Uani 1 1 d . . . . .
C2 C 0.4403(3) 0.13413(17) 0.28105(17) 0.0257(8) Uani 1 1 d . . . . .
H2 H 0.533292 0.133612 0.274686 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3855(4) 0.08911(19) 0.32150(18) 0.0318(9) Uani 1 1 d . . . . .
H3 H 0.439862 0.057575 0.341735 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2506(4) 0.09036(18) 0.33227(16) 0.0268(9) Uani 1 1 d . . . . .
H4 H 0.212224 0.060318 0.360851 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1721(4) 0.1352(2) 0.30152(18) 0.0333(9) Uani 1 1 d . . . . .
H5 H 0.079453 0.135994 0.308731 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2286(3) 0.17951(18) 0.25972(17) 0.0253(8) Uani 1 1 d . . . . .
H6 H 0.173546 0.209741 0.238003 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4690(3) 0.18926(15) 0.12625(14) 0.0119(6) Uani 1 1 d . . . . .
C8 C 0.3649(3) 0.15377(16) 0.10007(15) 0.0169(7) Uani 1 1 d . . . . .
H8 H 0.281894 0.152898 0.120858 0.020 Uiso 1 1 calc R U . . .
C9 C 0.3813(3) 0.11948(16) 0.04363(15) 0.0200(7) Uani 1 1 d . . . . .
H9 H 0.309530 0.095606 0.025864 0.024 Uiso 1 1 calc R U . . .
C10 C 0.5026(3) 0.12024(16) 0.01341(15) 0.0194(7) Uani 1 1 d . . . . .
H10 H 0.513867 0.096982 -0.025178 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6071(3) 0.15479(16) 0.03938(15) 0.0183(7) Uani 1 1 d . . . . .
H11 H 0.690300 0.155191 0.018711 0.022 Uiso 1 1 calc R U . . .
C12 C 0.5907(3) 0.18885(15) 0.09554(15) 0.0156(7) Uani 1 1 d . . . . .
H12 H 0.663192 0.212209 0.113345 0.019 Uiso 1 1 calc R U . . .
C13 C 0.3155(3) 0.29606(15) 0.17544(14) 0.0150(6) Uani 1 1 d . . . . .
H13A H 0.264684 0.278429 0.138720 0.018 Uiso 1 1 calc R U . . .
H13B H 0.254031 0.302034 0.211352 0.018 Uiso 1 1 calc R U . . .
C14 C 0.3774(3) 0.36093(15) 0.15738(14) 0.0152(7) Uani 1 1 d . . . . .
H14A H 0.308228 0.394726 0.154613 0.018 Uiso 1 1 calc R U . . .
H14B H 0.420770 0.357591 0.115432 0.018 Uiso 1 1 calc R U . . .
C15 C 0.5716(3) 0.45848(15) 0.19334(15) 0.0145(7) Uani 1 1 d . . . . .
C16 C 0.5480(3) 0.48562(16) 0.13361(16) 0.0192(7) Uani 1 1 d . . . . .
H16 H 0.491967 0.464104 0.103745 0.023 Uiso 1 1 calc R U . . .
C17 C 0.6064(4) 0.54423(17) 0.11741(17) 0.0275(8) Uani 1 1 d . . . . .
H17 H 0.590609 0.562159 0.076328 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6870(4) 0.57655(17) 0.16049(18) 0.0283(9) Uani 1 1 d . . . . .
H18 H 0.725057 0.616951 0.149557 0.034 Uiso 1 1 calc R U . . .
C19 C 0.7118(3) 0.54922(17) 0.22019(18) 0.0254(8) Uani 1 1 d . . . . .
H19 H 0.768066 0.570790 0.249950 0.030 Uiso 1 1 calc R U . . .
C20 C 0.6547(3) 0.49057(16) 0.23626(16) 0.0201(7) Uani 1 1 d . . . . .
H20 H 0.672409 0.472154 0.276953 0.024 Uiso 1 1 calc R U . . .
C21 C 0.3881(3) 0.41061(16) 0.28269(14) 0.0141(7) Uani 1 1 d . . . . .
C22 C 0.3442(3) 0.47415(16) 0.28471(16) 0.0197(7) Uani 1 1 d . . . . .
H22 H 0.374447 0.504123 0.253846 0.024 Uiso 1 1 calc R U . . .
C23 C 0.2567(3) 0.49452(18) 0.33119(17) 0.0262(8) Uani 1 1 d . . . . .
H23 H 0.227518 0.538116 0.332004 0.031 Uiso 1 1 calc R U . . .
C24 C 0.2125(3) 0.45141(19) 0.37603(17) 0.0274(9) Uani 1 1 d . . . . .
H24 H 0.154685 0.465515 0.408597 0.033 Uiso 1 1 calc R U . . .
C25 C 0.2523(3) 0.38730(18) 0.37372(16) 0.0237(8) Uani 1 1 d . . . . .
H25 H 0.219214 0.357170 0.403736 0.028 Uiso 1 1 calc R U . . .
C26 C 0.3410(3) 0.36716(16) 0.32716(14) 0.0164(7) Uani 1 1 d . . . . .
H26 H 0.369244 0.323415 0.326016 0.020 Uiso 1 1 calc R U . . .
C27 C 0.9055(3) 0.24257(16) 0.14513(14) 0.0131(7) Uani 1 1 d . . . . .
C28 C 0.9044(3) 0.18291(16) 0.17549(15) 0.0178(7) Uani 1 1 d . . . . .
H28 H 0.860967 0.178595 0.215181 0.021 Uiso 1 1 calc R U . . .
C29 C 0.9658(3) 0.12946(17) 0.14879(16) 0.0193(7) Uani 1 1 d . . . . .
H29 H 0.965486 0.089250 0.170586 0.023 Uiso 1 1 calc R U . . .
C30 C 1.0276(3) 0.13482(17) 0.09022(16) 0.0200(7) Uani 1 1 d . . . . .
H30 H 1.067478 0.098117 0.071242 0.024 Uiso 1 1 calc R U . . .
C31 C 1.0305(3) 0.19399(17) 0.05980(16) 0.0223(8) Uani 1 1 d . . . . .
H31 H 1.073503 0.198021 0.019969 0.027 Uiso 1 1 calc R U . . .
C32 C 0.9709(3) 0.24768(17) 0.08709(16) 0.0197(7) Uani 1 1 d . . . . .
H32 H 0.974771 0.288236 0.066029 0.024 Uiso 1 1 calc R U . . .
C33 C 0.8180(3) 0.36928(15) 0.11547(15) 0.0153(7) Uani 1 1 d . . . . .
C34 C 0.7321(3) 0.35734(17) 0.06422(15) 0.0207(7) Uani 1 1 d . . . . .
H34 H 0.675609 0.320664 0.065333 0.025 Uiso 1 1 calc R U . . .
C35 C 0.7274(4) 0.39814(18) 0.01145(16) 0.0261(8) Uani 1 1 d . . . . .
H35 H 0.670664 0.388454 -0.023714 0.031 Uiso 1 1 calc R U . . .
C36 C 0.8062(4) 0.45298(18) 0.01055(16) 0.0284(9) Uani 1 1 d . . . . .
H36 H 0.802423 0.481398 -0.024973 0.034 Uiso 1 1 calc R U . . .
C37 C 0.8901(4) 0.46621(18) 0.06149(17) 0.0295(9) Uani 1 1 d . . . . .
H37 H 0.943351 0.504036 0.061128 0.035 Uiso 1 1 calc R U . . .
C38 C 0.8969(3) 0.42410(17) 0.11346(16) 0.0232(8) Uani 1 1 d . . . . .
H38 H 0.956125 0.433116 0.147851 0.028 Uiso 1 1 calc R U . . .
C39 C 0.9414(3) 0.34192(16) 0.23916(15) 0.0161(7) Uani 1 1 d . . . . .
H39A H 1.031460 0.334161 0.222638 0.019 Uiso 1 1 calc R U . . .
H39B H 0.929921 0.389007 0.245080 0.019 Uiso 1 1 calc R U . . .
C40 C 0.9250(3) 0.30691(15) 0.30348(14) 0.0141(7) Uani 1 1 d . . . . .
H40A H 0.981355 0.327807 0.336468 0.017 Uiso 1 1 calc R U . . .
H40B H 0.953240 0.261331 0.299424 0.017 Uiso 1 1 calc R U . . .
C41 C 0.7410(3) 0.25236(15) 0.39362(14) 0.0159(7) Uani 1 1 d . . . . .
C42 C 0.8457(4) 0.24288(17) 0.43622(16) 0.0230(8) Uani 1 1 d . . . . .
H42 H 0.925303 0.266769 0.431394 0.028 Uiso 1 1 calc R U . . .
C43 C 0.8351(4) 0.19894(17) 0.48560(16) 0.0270(8) Uani 1 1 d . . . . .
H43 H 0.907362 0.192839 0.514392 0.032 Uiso 1 1 calc R U . . .
C44 C 0.7195(4) 0.16378(17) 0.49332(16) 0.0259(8) Uani 1 1 d . . . . .
H44 H 0.712594 0.133685 0.527298 0.031 Uiso 1 1 calc R U . . .
C45 C 0.6145(4) 0.17270(17) 0.45136(16) 0.0241(8) Uani 1 1 d . . . . .
H45 H 0.535014 0.148881 0.456633 0.029 Uiso 1 1 calc R U . . .
C46 C 0.6251(3) 0.21655(16) 0.40135(15) 0.0183(7) Uani 1 1 d . . . . .
H46 H 0.553042 0.222132 0.372323 0.022 Uiso 1 1 calc R U . . .
C47 C 0.7405(3) 0.38649(15) 0.37216(14) 0.0134(6) Uani 1 1 d . . . . .
C48 C 0.6228(3) 0.39947(16) 0.40514(14) 0.0163(7) Uani 1 1 d . . . . .
H48 H 0.555375 0.367555 0.406899 0.020 Uiso 1 1 calc R U . . .
C49 C 0.6047(3) 0.45815(17) 0.43490(15) 0.0210(7) Uani 1 1 d . . . . .
H49 H 0.524396 0.466536 0.456525 0.025 Uiso 1 1 calc R U . . .
C50 C 0.7021(3) 0.50468(17) 0.43352(16) 0.0243(8) Uani 1 1 d . . . . .
H50 H 0.689010 0.544821 0.454438 0.029 Uiso 1 1 calc R U . . .
C51 C 0.8185(3) 0.49315(17) 0.40186(16) 0.0233(8) Uani 1 1 d . . . . .
H51 H 0.885755 0.525219 0.400950 0.028 Uiso 1 1 calc R U . . .
C52 C 0.8372(3) 0.43417(16) 0.37116(15) 0.0179(7) Uani 1 1 d . . . . .
H52 H 0.917356 0.426477 0.349195 0.022 Uiso 1 1 calc R U . . .
Ir1 Ir 0.62707(2) 0.29223(2) 0.23737(2) 0.00895(4) Uani 1 1 d . . . . .
H H 0.691(4) 0.222(2) 0.251(2) 0.056(14) Uiso 1 1 d . . . . .
P1 P 0.44962(7) 0.23905(4) 0.19883(4) 0.01079(16) Uani 1 1 d . . . . .
P2 P 0.50078(7) 0.38185(4) 0.21981(4) 0.01066(16) Uani 1 1 d . . . . .
P3 P 0.81560(7) 0.31115(4) 0.18137(4) 0.01153(16) Uani 1 1 d . . . . .
P4 P 0.74842(7) 0.31043(4) 0.32742(4) 0.01125(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.385(5) . ?
C1 C6 1.390(4) . ?
C1 P1 1.840(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(4) . ?
C7 C12 1.394(4) . ?
C7 P1 1.851(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.531(4) . ?
C13 P1 1.858(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 P2 1.847(3) . ?
C15 C16 1.391(4) . ?
C15 C20 1.392(4) . ?
C15 P2 1.829(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(4) . ?
C21 C26 1.384(4) . ?
C21 P2 1.851(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(4) . ?
C27 C32 1.396(4) . ?
C27 P3 1.853(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(4) . ?
C33 C38 1.387(4) . ?
C33 P3 1.834(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(5) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.542(4) . ?
C39 P3 1.858(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 P4 1.860(3) . ?
C41 C42 1.390(4) . ?
C41 C46 1.396(4) . ?
C41 P4 1.839(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.392(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.408(4) . ?
C47 C52 1.388(4) . ?
C47 P4 1.836(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.377(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.378(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.395(5) . ?
C52 H52 0.9500 . ?
Ir1 H 1.62(4) . ?
Ir1 P1 2.2451(8) . ?
Ir1 P2 2.2790(8) . ?
Ir1 P3 2.2830(8) . ?
Ir1 P4 2.2700(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.5(3) . . ?
C2 C1 P1 118.1(2) . . ?
C6 C1 P1 124.3(3) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.2(3) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.9(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C12 118.7(3) . . ?
C8 C7 P1 122.1(2) . . ?
C12 C7 P1 119.1(2) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C14 C13 P1 108.9(2) . . ?
P1 C13 H13A 109.9 . . ?
P1 C13 H13B 109.9 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
C13 C14 P2 107.7(2) . . ?
H14A C14 H14B 108.5 . . ?
P2 C14 H14A 110.2 . . ?
P2 C14 H14B 110.2 . . ?
C16 C15 C20 119.0(3) . . ?
C16 C15 P2 124.1(3) . . ?
C20 C15 P2 116.9(2) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(3) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C22 C21 P2 121.7(3) . . ?
C26 C21 C22 118.9(3) . . ?
C26 C21 P2 119.4(2) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.4(3) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C32 118.2(3) . . ?
C28 C27 P3 119.1(2) . . ?
C32 C27 P3 122.6(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.5(3) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.7(3) . . ?
C31 C32 H32 119.7 . . ?
C34 C33 P3 116.8(2) . . ?
C38 C33 C34 118.2(3) . . ?
C38 C33 P3 125.0(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.3(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 120.8(3) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C40 C39 P3 109.2(2) . . ?
P3 C39 H39A 109.8 . . ?
P3 C39 H39B 109.8 . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
C39 C40 P4 109.4(2) . . ?
H40A C40 H40B 108.2 . . ?
P4 C40 H40A 109.8 . . ?
P4 C40 H40B 109.8 . . ?
C42 C41 C46 118.8(3) . . ?
C42 C41 P4 122.7(3) . . ?
C46 C41 P4 118.5(2) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(3) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C48 C47 P4 117.2(2) . . ?
C52 C47 C48 118.0(3) . . ?
C52 C47 P4 124.6(2) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.5(3) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.5(3) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(3) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.7(3) . . ?
C52 C51 H51 120.2 . . ?
C47 C52 C51 121.1(3) . . ?
C47 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
P1 Ir1 H 86.4(15) . . ?
P1 Ir1 P2 84.20(3) . . ?
P1 Ir1 P3 124.44(3) . . ?
P1 Ir1 P4 143.23(3) . . ?
P2 Ir1 H 169.4(15) . . ?
P2 Ir1 P3 104.21(3) . . ?
P3 Ir1 H 85.1(14) . . ?
P4 Ir1 H 77.9(15) . . ?
P4 Ir1 P2 107.12(3) . . ?
P4 Ir1 P3 87.41(3) . . ?
C1 P1 C7 99.19(14) . . ?
C1 P1 C13 103.30(14) . . ?
C1 P1 Ir1 119.68(10) . . ?
C7 P1 C13 102.77(14) . . ?
C7 P1 Ir1 118.50(10) . . ?
C13 P1 Ir1 111.04(10) . . ?
C14 P2 C21 99.54(14) . . ?
C14 P2 Ir1 107.13(11) . . ?
C15 P2 C14 104.52(15) . . ?
C15 P2 C21 100.55(14) . . ?
C15 P2 Ir1 122.38(10) . . ?
C21 P2 Ir1 119.62(11) . . ?
C27 P3 C39 101.31(14) . . ?
C27 P3 Ir1 119.68(10) . . ?
C33 P3 C27 100.52(14) . . ?
C33 P3 C39 104.56(15) . . ?
C33 P3 Ir1 121.31(10) . . ?
C39 P3 Ir1 106.91(10) . . ?
C40 P4 Ir1 106.14(10) . . ?
C41 P4 C40 103.10(14) . . ?
C41 P4 Ir1 119.54(11) . . ?
C47 P4 C40 102.69(14) . . ?
C47 P4 C41 99.94(14) . . ?
C47 P4 Ir1 122.78(10) . . ?

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
C1 C2 C3 C4 -1.5(6) . . . . ?
C2 C1 C6 C5 1.4(5) . . . . ?
C2 C1 P1 C7 81.6(3) . . . . ?
C2 C1 P1 C13 -172.9(3) . . . . ?
C2 C1 P1 Ir1 -48.8(3) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C4 C5 C6 C1 -1.3(6) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
C6 C1 P1 C7 -100.5(3) . . . . ?
C6 C1 P1 C13 5.1(3) . . . . ?
C6 C1 P1 Ir1 129.1(3) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C8 C7 C12 C11 1.2(5) . . . . ?
C8 C7 P1 C1 47.4(3) . . . . ?
C8 C7 P1 C13 -58.5(3) . . . . ?
C8 C7 P1 Ir1 178.6(2) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C10 C11 C12 C7 -0.5(5) . . . . ?
C12 C7 C8 C9 -1.2(5) . . . . ?
C12 C7 P1 C1 -134.7(3) . . . . ?
C12 C7 P1 C13 119.4(3) . . . . ?
C12 C7 P1 Ir1 -3.5(3) . . . . ?
C13 C14 P2 C15 178.7(2) . . . . ?
C13 C14 P2 C21 -77.7(2) . . . . ?
C13 C14 P2 Ir1 47.5(2) . . . . ?
C14 C13 P1 C1 156.8(2) . . . . ?
C14 C13 P1 C7 -100.3(2) . . . . ?
C14 C13 P1 Ir1 27.3(2) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C15 C20 C19 0.9(5) . . . . ?
C16 C15 P2 C14 -9.5(3) . . . . ?
C16 C15 P2 C21 -112.4(3) . . . . ?
C16 C15 P2 Ir1 112.1(3) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C18 C19 C20 C15 -0.3(5) . . . . ?
C20 C15 C16 C17 -0.4(5) . . . . ?
C20 C15 P2 C14 171.0(2) . . . . ?
C20 C15 P2 C21 68.1(3) . . . . ?
C20 C15 P2 Ir1 -67.4(3) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C21 C26 C25 -0.8(5) . . . . ?
C22 C21 P2 C14 -86.2(3) . . . . ?
C22 C21 P2 C15 20.7(3) . . . . ?
C22 C21 P2 Ir1 157.8(2) . . . . ?
C22 C23 C24 C25 -1.8(5) . . . . ?
C23 C24 C25 C26 2.3(5) . . . . ?
C24 C25 C26 C21 -0.9(5) . . . . ?
C26 C21 C22 C23 1.3(5) . . . . ?
C26 C21 P2 C14 90.7(3) . . . . ?
C26 C21 P2 C15 -162.5(2) . . . . ?
C26 C21 P2 Ir1 -25.4(3) . . . . ?
C27 C28 C29 C30 -1.2(5) . . . . ?
C28 C27 C32 C31 1.6(5) . . . . ?
C28 C27 P3 C33 -168.1(2) . . . . ?
C28 C27 P3 C39 84.6(3) . . . . ?
C28 C27 P3 Ir1 -32.5(3) . . . . ?
C28 C29 C30 C31 1.8(5) . . . . ?
C29 C30 C31 C32 -0.7(5) . . . . ?
C30 C31 C32 C27 -1.0(5) . . . . ?
C32 C27 C28 C29 -0.5(5) . . . . ?
C32 C27 P3 C33 9.7(3) . . . . ?
C32 C27 P3 C39 -97.7(3) . . . . ?
C32 C27 P3 Ir1 145.2(2) . . . . ?
C33 C34 C35 C36 -2.3(5) . . . . ?
C34 C33 C38 C37 0.1(5) . . . . ?
C34 C33 P3 C27 74.7(3) . . . . ?
C34 C33 P3 C39 179.5(2) . . . . ?
C34 C33 P3 Ir1 -59.9(3) . . . . ?
C34 C35 C36 C37 1.0(6) . . . . ?
C35 C36 C37 C38 0.7(6) . . . . ?
C36 C37 C38 C33 -1.3(6) . . . . ?
C38 C33 C34 C35 1.7(5) . . . . ?
C38 C33 P3 C27 -106.3(3) . . . . ?
C38 C33 P3 C39 -1.6(3) . . . . ?
C38 C33 P3 Ir1 119.1(3) . . . . ?
C39 C40 P4 C41 167.9(2) . . . . ?
C39 C40 P4 C47 -88.6(2) . . . . ?
C39 C40 P4 Ir1 41.4(2) . . . . ?
C40 C39 P3 C27 -89.5(2) . . . . ?
C40 C39 P3 C33 166.3(2) . . . . ?
C40 C39 P3 Ir1 36.5(2) . . . . ?
C41 C42 C43 C44 -0.1(5) . . . . ?
C42 C41 C46 C45 0.7(5) . . . . ?
C42 C41 P4 C40 34.1(3) . . . . ?
C42 C41 P4 C47 -71.5(3) . . . . ?
C42 C41 P4 Ir1 151.5(2) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C43 C44 C45 C46 0.4(5) . . . . ?
C44 C45 C46 C41 -0.8(5) . . . . ?
C46 C41 C42 C43 -0.3(5) . . . . ?
C46 C41 P4 C40 -146.0(3) . . . . ?
C46 C41 P4 C47 108.3(3) . . . . ?
C46 C41 P4 Ir1 -28.6(3) . . . . ?
C47 C48 C49 C50 -0.8(5) . . . . ?
C48 C47 C52 C51 0.0(5) . . . . ?
C48 C47 P4 C40 -171.2(2) . . . . ?
C48 C47 P4 C41 -65.2(3) . . . . ?
C48 C47 P4 Ir1 69.9(3) . . . . ?
C48 C49 C50 C51 0.5(5) . . . . ?
C49 C50 C51 C52 0.1(5) . . . . ?
C50 C51 C52 C47 -0.3(5) . . . . ?
C52 C47 C48 C49 0.6(4) . . . . ?
C52 C47 P4 C40 14.7(3) . . . . ?
C52 C47 P4 C41 120.7(3) . . . . ?
C52 C47 P4 Ir1 -104.3(3) . . . . ?
P1 C1 C2 C3 178.1(3) . . . . ?
P1 C1 C6 C5 -176.6(3) . . . . ?
P1 C7 C8 C9 176.7(2) . . . . ?
P1 C7 C12 C11 -176.8(2) . . . . ?
P1 C13 C14 P2 -46.6(2) . . . . ?
P2 C15 C16 C17 -179.9(2) . . . . ?
P2 C15 C20 C19 -179.6(2) . . . . ?
P2 C21 C22 C23 178.2(3) . . . . ?
P2 C21 C26 C25 -177.8(2) . . . . ?
P3 C27 C28 C29 177.3(2) . . . . ?
P3 C27 C32 C31 -176.2(2) . . . . ?
P3 C33 C34 C35 -179.2(3) . . . . ?
P3 C33 C38 C37 -178.9(3) . . . . ?
P3 C39 C40 P4 -50.2(3) . . . . ?
P4 C41 C42 C43 179.5(3) . . . . ?
P4 C41 C46 C45 -179.1(3) . . . . ?
P4 C47 C48 C49 -174.0(2) . . . . ?
P4 C47 C52 C51 174.1(2) . . . . ?

_olex2_date_sample_data_collection 2021-06-18
_olex2_date_sample_submission    2021-06-16
_olex2_exptl_crystal_mounting_method 'oil on 100 micrometre micromount'
_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 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.799
####################################################################### 
# 
# 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_sbd21004
_database_code_depnum_ccdc_archive 'CCDC 2226723'
loop_
_audit_author_name
_audit_author_address
'Adrian C Whitwood'
;University of York
United Kingdom
;
_audit_update_record             
;
2022-12-15 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-11-15
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.11.04 svn.r5db059d7 for OlexSys, GUI svn.r6419)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H36 Cl Ir P2'
_chemical_formula_sum            'C34 H36 Cl Ir P2'
_chemical_formula_weight         734.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H36 Cl1 Ir1 P2'
_chemical_oxdiff_usercomment     IrCl(COD)(dppe)]_PK892_111121
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'
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'

_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                   14.0891(2)
_cell_length_b                   10.14941(14)
_cell_length_c                   20.5215(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.8366(15)
_cell_angle_gamma                90
_cell_volume                     2934.17(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6179
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      29.0980
_cell_measurement_theta_min      3.5090
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.367
_exptl_absorpt_coefficient_mu    4.773
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -2 0.0246
-1 0 2 0.0252
-2 -1 -1 0.1047
2 1 1 0.1129
-1 -2 0 0.0792
1 2 1 0.1298
-1 2 -1 0.1541
1 -1 2 0.1100
-1 0 -2 0.1027
1 0 2 0.0807
-1 0 0 0.0919
1 0 0 0.0727

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and toluene'
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.05
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
1.0001 0.0000 -2.0000 -0.0015 -0.0688 0.0496
-1.0001 -0.0000 2.0000 0.0015 0.0688 -0.0496
-2.0004 -0.9999 -0.9998 0.0201 0.0964 0.0816
2.0004 0.9999 0.9998 -0.0201 -0.0964 -0.0816
-1.0001 -2.0000 0.0003 0.1096 0.0788 0.0623
1.0001 2.0000 0.9997 -0.1003 -0.0672 -0.0935
-1.0004 2.0002 -1.0002 -0.1528 0.0010 -0.0055
1.0003 -1.0001 2.0001 0.0988 -0.0060 -0.0505
-1.0003 0.0001 -2.0000 -0.0355 0.0226 0.0752
1.0003 -0.0001 2.0000 0.0355 -0.0226 -0.0752
-1.0002 0.0000 0.0000 -0.0170 0.0457 0.0128
1.0002 -0.0000 -0.0000 0.0170 -0.0457 -0.0128

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0456
_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       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12585
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.484
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_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    -48.00  57.00   1.00    6.00    --   18.08 -19.00   0.00  105
  2  ω     39.00  92.00   1.00    6.00    --   18.08 178.00-120.00   53
  3  ω    -42.00   2.00   1.00    6.00    --  -18.40 -77.00-150.00   44
  4  ω    -28.00  11.00   1.00    6.00    --  -18.40 -77.00 -30.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0169601000
_diffrn_orient_matrix_UB_12      -0.0632733000
_diffrn_orient_matrix_UB_13      0.0092547000
_diffrn_orient_matrix_UB_21      -0.0456786000
_diffrn_orient_matrix_UB_22      -0.0165504000
_diffrn_orient_matrix_UB_23      0.0115567000
_diffrn_orient_matrix_UB_31      -0.0128172000
_diffrn_orient_matrix_UB_32      -0.0247423000
_diffrn_orient_matrix_UB_33      -0.0311898000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5072
_reflns_number_total             5993
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0145P)²+1.6211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0569
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C21(H21A,H21B), C22(H22A,
 H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_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
C1 C 0.7107(3) 0.9456(3) 0.33841(17) 0.0162(9) Uani 1 1 d . . . . .
H1 H 0.647255 0.952232 0.316144 0.019 Uiso 1 1 calc R U . . .
C2 C 0.7061(3) 0.9227(3) 0.40592(17) 0.0153(8) Uani 1 1 d . . . . .
H2 H 0.640171 0.918071 0.423188 0.018 Uiso 1 1 calc R U . . .
C3 C 0.7802(3) 0.9706(4) 0.45494(17) 0.0179(9) Uani 1 1 d . . . . .
H3A H 0.768009 0.928789 0.497591 0.021 Uiso 1 1 calc R U . . .
H3B H 0.773064 1.067012 0.460455 0.021 Uiso 1 1 calc R U . . .
C4 C 0.8824(3) 0.9408(4) 0.43538(17) 0.0184(9) Uani 1 1 d . . . . .
H4A H 0.907967 1.017197 0.411331 0.022 Uiso 1 1 calc R U . . .
H4B H 0.921799 0.928608 0.475258 0.022 Uiso 1 1 calc R U . . .
C5 C 0.8900(3) 0.8179(4) 0.39294(16) 0.0146(8) Uani 1 1 d . . . . .
H5 H 0.934625 0.749624 0.410579 0.017 Uiso 1 1 calc R U . . .
C6 C 0.8840(3) 0.8220(4) 0.32354(16) 0.0148(8) Uani 1 1 d . . . . .
H6 H 0.925153 0.755465 0.301695 0.018 Uiso 1 1 calc R U . . .
C7 C 0.8713(3) 0.9488(4) 0.28491(17) 0.0189(9) Uani 1 1 d . . . . .
H7A H 0.861824 0.926821 0.238269 0.023 Uiso 1 1 calc R U . . .
H7B H 0.929958 1.002099 0.289007 0.023 Uiso 1 1 calc R U . . .
C8 C 0.7872(3) 1.0306(4) 0.30791(18) 0.0192(9) Uani 1 1 d . . . . .
H8A H 0.809916 1.096177 0.340283 0.023 Uiso 1 1 calc R U . . .
H8B H 0.759563 1.079172 0.270357 0.023 Uiso 1 1 calc R U . . .
C9 C 0.5796(3) 0.7192(3) 0.23205(16) 0.0109(8) Uani 1 1 d . . . . .
C10 C 0.6416(3) 0.7905(4) 0.19411(17) 0.0154(8) Uani 1 1 d . . . . .
H10 H 0.696599 0.828416 0.213729 0.019 Uiso 1 1 calc R U . . .
C11 C 0.6247(3) 0.8074(4) 0.12789(17) 0.0197(9) Uani 1 1 d . . . . .
H11 H 0.667734 0.856814 0.102335 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5443(3) 0.7515(4) 0.09927(17) 0.0188(9) Uani 1 1 d . . . . .
H12 H 0.533469 0.760064 0.053663 0.023 Uiso 1 1 calc R U . . .
C13 C 0.4802(3) 0.6837(4) 0.13658(17) 0.0183(9) Uani 1 1 d . . . . .
H13 H 0.424078 0.648771 0.116957 0.022 Uiso 1 1 calc R U . . .
C14 C 0.4973(3) 0.6662(4) 0.20289(16) 0.0146(8) Uani 1 1 d . . . . .
H14 H 0.453417 0.618359 0.228453 0.017 Uiso 1 1 calc R U . . .
C15 C 0.5074(3) 0.7017(4) 0.36154(16) 0.0120(8) Uani 1 1 d . . . . .
C16 C 0.4598(3) 0.8209(4) 0.35277(17) 0.0173(9) Uani 1 1 d . . . . .
H16 H 0.481662 0.882208 0.321389 0.021 Uiso 1 1 calc R U . . .
C17 C 0.3811(3) 0.8508(4) 0.38927(19) 0.0256(10) Uani 1 1 d . . . . .
H17 H 0.348970 0.932122 0.382812 0.031 Uiso 1 1 calc R U . . .
C18 C 0.3491(3) 0.7619(4) 0.4354(2) 0.0273(10) Uani 1 1 d . . . . .
H18 H 0.294594 0.782439 0.460222 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3958(3) 0.6440(4) 0.44554(18) 0.0235(10) Uani 1 1 d . . . . .
H19 H 0.373657 0.583366 0.477151 0.028 Uiso 1 1 calc R U . . .
C20 C 0.4756(3) 0.6145(4) 0.40903(16) 0.0158(8) Uani 1 1 d . . . . .
H20 H 0.508735 0.534295 0.416556 0.019 Uiso 1 1 calc R U . . .
C21 C 0.6181(3) 0.4865(4) 0.30429(16) 0.0137(8) Uani 1 1 d . . . . .
H21A H 0.556951 0.447784 0.317685 0.016 Uiso 1 1 calc R U . . .
H21B H 0.627187 0.465716 0.257657 0.016 Uiso 1 1 calc R U . . .
C22 C 0.6987(3) 0.4253(3) 0.34456(16) 0.0122(8) Uani 1 1 d . . . . .
H22A H 0.712147 0.334967 0.329057 0.015 Uiso 1 1 calc R U . . .
H22B H 0.681199 0.420812 0.391064 0.015 Uiso 1 1 calc R U . . .
C23 C 0.8989(3) 0.4564(3) 0.38184(16) 0.0124(8) Uani 1 1 d . . . . .
C24 C 0.8822(3) 0.3737(4) 0.43471(17) 0.0188(9) Uani 1 1 d . . . . .
H24 H 0.818954 0.351617 0.445869 0.023 Uiso 1 1 calc R U . . .
C25 C 0.9580(3) 0.3234(4) 0.47113(17) 0.0211(9) Uani 1 1 d . . . . .
H25 H 0.946334 0.265701 0.506577 0.025 Uiso 1 1 calc R U . . .
C26 C 1.0498(3) 0.3569(4) 0.45601(17) 0.0202(9) Uani 1 1 d . . . . .
H26 H 1.101235 0.323849 0.481601 0.024 Uiso 1 1 calc R U . . .
C27 C 1.0672(3) 0.4387(4) 0.40355(17) 0.0197(9) Uani 1 1 d . . . . .
H27 H 1.130488 0.461638 0.392945 0.024 Uiso 1 1 calc R U . . .
C28 C 0.9918(3) 0.4870(4) 0.36660(17) 0.0171(9) Uani 1 1 d . . . . .
H28 H 1.004065 0.541987 0.330207 0.020 Uiso 1 1 calc R U . . .
C29 C 0.8368(3) 0.4943(4) 0.25034(16) 0.0128(8) Uani 1 1 d . . . . .
C30 C 0.8569(3) 0.3654(4) 0.23215(17) 0.0155(8) Uani 1 1 d . . . . .
H30 H 0.858330 0.297797 0.264149 0.019 Uiso 1 1 calc R U . . .
C31 C 0.8748(3) 0.3349(4) 0.16762(17) 0.0179(9) Uani 1 1 d . . . . .
H31 H 0.886252 0.246223 0.155230 0.021 Uiso 1 1 calc R U . . .
C32 C 0.8760(3) 0.4343(4) 0.12116(17) 0.0182(9) Uani 1 1 d . . . . .
H32 H 0.889364 0.413824 0.077068 0.022 Uiso 1 1 calc R U . . .
C33 C 0.8578(3) 0.5629(4) 0.13899(16) 0.0181(9) Uani 1 1 d . . . . .
H33 H 0.858789 0.630807 0.107127 0.022 Uiso 1 1 calc R U . . .
C34 C 0.8380(3) 0.5934(4) 0.20346(16) 0.0162(8) Uani 1 1 d . . . . .
H34 H 0.825365 0.681970 0.215515 0.019 Uiso 1 1 calc R U . . .
Cl1 Cl 0.71306(7) 0.63810(9) 0.46888(4) 0.0171(2) Uani 1 1 d . . . . .
Ir1 Ir 0.75519(2) 0.74145(2) 0.36081(2) 0.00926(5) Uani 1 1 d . . . . .
P1 P 0.61387(7) 0.66822(9) 0.31504(4) 0.0104(2) Uani 1 1 d . . . . .
P2 P 0.80273(7) 0.53081(9) 0.33442(4) 0.0109(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 1.0000 . ?
C1 C2 1.407(5) . ?
C1 C8 1.523(5) . ?
C1 Ir1 2.211(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.519(5) . ?
C2 Ir1 2.177(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.531(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.526(5) . ?
C5 H5 1.0000 . ?
C5 C6 1.426(5) . ?
C5 Ir1 2.147(4) . ?
C6 H6 1.0000 . ?
C6 C7 1.521(5) . ?
C6 Ir1 2.142(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.527(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.383(5) . ?
C9 C14 1.404(5) . ?
C9 P1 1.838(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(5) . ?
C15 C20 1.395(5) . ?
C15 P1 1.822(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(5) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.526(5) . ?
C21 P1 1.858(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 P2 1.830(4) . ?
C23 C24 1.395(5) . ?
C23 C28 1.386(5) . ?
C23 P2 1.821(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(5) . ?
C29 C34 1.392(5) . ?
C29 P2 1.835(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(5) . ?
C34 H34 0.9500 . ?
Cl1 Ir1 2.5317(8) . ?
Ir1 P1 2.3117(9) . ?
Ir1 P2 2.3072(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 114.0 . . ?
C2 C1 C8 122.7(3) . . ?
C2 C1 Ir1 70.0(2) . . ?
C8 C1 H1 114.0 . . ?
C8 C1 Ir1 114.6(3) . . ?
Ir1 C1 H1 114.0 . . ?
C1 C2 H2 114.4 . . ?
C1 C2 C3 124.0(3) . . ?
C1 C2 Ir1 72.6(2) . . ?
C3 C2 H2 114.4 . . ?
C3 C2 Ir1 109.4(2) . . ?
Ir1 C2 H2 114.4 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 113.8(3) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 C3 112.7(3) . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5 114.2 . . ?
C4 C5 Ir1 113.7(3) . . ?
C6 C5 C4 122.9(3) . . ?
C6 C5 H5 114.2 . . ?
C6 C5 Ir1 70.4(2) . . ?
Ir1 C5 H5 114.2 . . ?
C5 C6 H6 113.7 . . ?
C5 C6 C7 123.4(3) . . ?
C5 C6 Ir1 70.8(2) . . ?
C7 C6 H6 113.7 . . ?
C7 C6 Ir1 114.5(3) . . ?
Ir1 C6 H6 113.7 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C6 C7 C8 112.6(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C1 C8 C7 112.1(3) . . ?
C1 C8 H8A 109.2 . . ?
C1 C8 H8B 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C14 119.0(3) . . ?
C10 C9 P1 120.6(3) . . ?
C14 C9 P1 119.4(3) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(4) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 119.9(4) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C20 118.8(3) . . ?
C16 C15 P1 119.5(3) . . ?
C20 C15 P1 121.5(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(4) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(4) . . ?
C19 C20 H20 119.7 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C22 C21 P1 111.4(2) . . ?
P1 C21 H21A 109.4 . . ?
P1 C21 H21B 109.4 . . ?
C21 C22 H22A 110.3 . . ?
C21 C22 H22B 110.3 . . ?
C21 C22 P2 106.9(2) . . ?
H22A C22 H22B 108.6 . . ?
P2 C22 H22A 110.3 . . ?
P2 C22 H22B 110.3 . . ?
C24 C23 P2 122.2(3) . . ?
C28 C23 C24 118.8(3) . . ?
C28 C23 P2 119.0(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.7(4) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 121.1(3) . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C34 119.3(3) . . ?
C30 C29 P2 120.0(3) . . ?
C34 C29 P2 120.7(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.1(4) . . ?
C33 C34 H34 119.9 . . ?
C1 Ir1 Cl1 120.06(10) . . ?
C1 Ir1 P1 88.67(10) . . ?
C1 Ir1 P2 154.41(9) . . ?
C2 Ir1 C1 37.40(13) . . ?
C2 Ir1 Cl1 84.13(10) . . ?
C2 Ir1 P1 99.63(10) . . ?
C2 Ir1 P2 167.99(10) . . ?
C5 Ir1 C1 88.40(14) . . ?
C5 Ir1 C2 81.32(14) . . ?
C5 Ir1 Cl1 95.65(10) . . ?
C5 Ir1 P1 173.71(9) . . ?
C5 Ir1 P2 98.54(11) . . ?
C6 Ir1 C1 78.90(15) . . ?
C6 Ir1 C2 96.06(15) . . ?
C6 Ir1 C5 38.84(13) . . ?
C6 Ir1 Cl1 132.97(9) . . ?
C6 Ir1 P1 134.99(9) . . ?
C6 Ir1 P2 91.10(11) . . ?
P1 Ir1 Cl1 90.64(3) . . ?
P2 Ir1 Cl1 83.93(3) . . ?
P2 Ir1 P1 81.84(3) . . ?
C9 P1 C21 100.23(15) . . ?
C9 P1 Ir1 119.95(13) . . ?
C15 P1 C9 103.04(16) . . ?
C15 P1 C21 105.99(17) . . ?
C15 P1 Ir1 116.00(11) . . ?
C21 P1 Ir1 109.77(12) . . ?
C22 P2 C29 102.12(16) . . ?
C22 P2 Ir1 106.24(12) . . ?
C23 P2 C22 106.73(16) . . ?
C23 P2 C29 102.47(17) . . ?
C23 P2 Ir1 118.36(12) . . ?
C29 P2 Ir1 119.24(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -48.0(5) . . . . ?
C2 C1 C8 C7 94.3(4) . . . . ?
C2 C3 C4 C5 -28.6(5) . . . . ?
C3 C4 C5 C6 90.3(4) . . . . ?
C3 C4 C5 Ir1 9.1(4) . . . . ?
C4 C5 C6 C7 1.2(6) . . . . ?
C4 C5 C6 Ir1 -106.1(4) . . . . ?
C5 C6 C7 C8 -52.5(5) . . . . ?
C6 C7 C8 C1 -27.3(4) . . . . ?
C8 C1 C2 C3 -4.9(6) . . . . ?
C8 C1 C2 Ir1 -107.0(3) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C9 C14 C13 1.2(5) . . . . ?
C10 C9 P1 C15 137.1(3) . . . . ?
C10 C9 P1 C21 -113.7(3) . . . . ?
C10 C9 P1 Ir1 6.4(4) . . . . ?
C10 C11 C12 C13 2.2(6) . . . . ?
C11 C12 C13 C14 -2.5(6) . . . . ?
C12 C13 C14 C9 0.8(6) . . . . ?
C14 C9 C10 C11 -1.5(6) . . . . ?
C14 C9 P1 C15 -54.1(3) . . . . ?
C14 C9 P1 C21 55.1(3) . . . . ?
C14 C9 P1 Ir1 175.1(2) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C16 C15 C20 C19 2.2(5) . . . . ?
C16 C15 P1 C9 -45.5(3) . . . . ?
C16 C15 P1 C21 -150.3(3) . . . . ?
C16 C15 P1 Ir1 87.6(3) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C18 C19 C20 C15 -1.4(6) . . . . ?
C20 C15 C16 C17 -1.6(5) . . . . ?
C20 C15 P1 C9 138.9(3) . . . . ?
C20 C15 P1 C21 34.0(3) . . . . ?
C20 C15 P1 Ir1 -88.1(3) . . . . ?
C21 C22 P2 C23 -179.4(2) . . . . ?
C21 C22 P2 C29 -72.2(3) . . . . ?
C21 C22 P2 Ir1 53.4(2) . . . . ?
C22 C21 P1 C9 143.3(3) . . . . ?
C22 C21 P1 C15 -109.8(3) . . . . ?
C22 C21 P1 Ir1 16.2(3) . . . . ?
C23 C24 C25 C26 1.2(6) . . . . ?
C24 C23 C28 C27 -1.1(6) . . . . ?
C24 C23 P2 C22 -24.3(3) . . . . ?
C24 C23 P2 C29 -131.2(3) . . . . ?
C24 C23 P2 Ir1 95.3(3) . . . . ?
C24 C25 C26 C27 -1.4(6) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
C26 C27 C28 C23 1.0(6) . . . . ?
C28 C23 C24 C25 0.0(6) . . . . ?
C28 C23 P2 C22 158.3(3) . . . . ?
C28 C23 P2 C29 51.4(3) . . . . ?
C28 C23 P2 Ir1 -82.1(3) . . . . ?
C29 C30 C31 C32 2.2(6) . . . . ?
C30 C29 C34 C33 0.9(6) . . . . ?
C30 C29 P2 C22 -57.2(3) . . . . ?
C30 C29 P2 C23 53.2(3) . . . . ?
C30 C29 P2 Ir1 -173.9(3) . . . . ?
C30 C31 C32 C33 -1.1(6) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C32 C33 C34 C29 0.2(6) . . . . ?
C34 C29 C30 C31 -2.2(6) . . . . ?
C34 C29 P2 C22 119.4(3) . . . . ?
C34 C29 P2 C23 -130.2(3) . . . . ?
C34 C29 P2 Ir1 2.7(4) . . . . ?
Ir1 C1 C2 C3 102.1(4) . . . . ?
Ir1 C1 C8 C7 13.1(4) . . . . ?
Ir1 C2 C3 C4 33.6(4) . . . . ?
Ir1 C5 C6 C7 107.3(4) . . . . ?
Ir1 C6 C7 C8 29.9(4) . . . . ?
P1 C9 C10 C11 167.3(3) . . . . ?
P1 C9 C14 C13 -167.8(3) . . . . ?
P1 C15 C16 C17 -177.4(3) . . . . ?
P1 C15 C20 C19 177.9(3) . . . . ?
P1 C21 C22 P2 -43.5(3) . . . . ?
P2 C23 C24 C25 -177.4(3) . . . . ?
P2 C23 C28 C27 176.4(3) . . . . ?
P2 C29 C30 C31 174.5(3) . . . . ?
P2 C29 C34 C33 -175.7(3) . . . . ?

_olex2_date_sample_data_collection 2021-11-15
_olex2_date_sample_submission    2021-11-11
_olex2_exptl_crystal_mounting_method 'oil on 200 micrometre micromount'
_olex2_submission_original_sample_id '[IrCl(COD)(dppe)]_PK892_111121'
_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 1.285
_oxdiff_exptl_absorpt_empirical_full_min 0.801
