# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_ljh-180913-1
_database_code_depnum_ccdc_archive 'CCDC 2224664'
loop_
_audit_author_name
_audit_author_address
'jinhua li'
;Department of chemistry, Southern University of Science and Technology
China
;
_audit_update_record             
;
2022-12-06 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;
_audit_creation_date             2022-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H44 Cl Ir O5 P2, H2 O'
_chemical_formula_sum            'C50 H46 Cl Ir O6 P2'
_chemical_formula_weight         1032.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C200 H196 Cl12 Ir4 O12 '
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/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                   18.45990(10)
_cell_length_b                   9.22360(10)
_cell_length_c                   25.9361(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.3000(10)
_cell_angle_gamma                90
_cell_volume                     4344.89(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23917
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.6870
_cell_measurement_theta_min      3.8400
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.311
_exptl_absorpt_coefficient_mu    7.618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30001
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.861
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  25.06   0.38    0.30    --  -46.87  68.00  17.00  237
  2  ω     49.00  74.08   0.38    0.30    --   46.87  68.00  17.00   66
  3  ω    -10.00  17.36   0.38    0.30    --   46.87 -68.00-115.00   72
  4  ω     18.00  45.36   0.38    0.30    --   46.87 -68.00-115.00   72
  5  ω   -149.00 -70.34   0.38    0.90    --  -88.50 -68.00-115.00  207
  6  ω   -108.00 -15.28   0.38    0.90    --  -88.50  68.00  17.00  244
  7  ω     79.00 108.64   0.38    0.90    --  101.48 -68.00-115.00   78
  8  ω     30.00  55.46   0.38    0.90    --  101.48 -68.00-115.00   67
  9  ω   -110.00 -26.78   0.38    0.30    --  -46.87 -68.00-115.00  219
 10  ω   -113.00 -76.14   0.38    0.30    --  -46.87-125.00  30.00   97
 11  ω   -110.00 -71.62   0.38    0.30    --  -46.87-125.00-180.00  101
 12  ω    -83.00 -48.80   0.38    0.90    --  -88.50 125.00 120.00   90
 13  ω    -85.00 -59.92   0.38    0.90    --  -88.50 125.00-150.00   66
 14  ω   -162.00 -73.84   0.38    0.90    --  -88.50 -37.00  90.00  232
 15  ω    -45.00 -17.64   0.38    0.90    --  -88.50 125.00 120.00   72
 16  ω     44.00  88.08   0.38    0.90    --  101.48-125.00 120.00  116
 17  ω     65.00  94.64   0.38    0.90    --  101.48 -99.00-150.00   78
 18  ω     89.00 174.12   0.38    0.90    --  101.48  37.00 -60.00  224
 19  ω     86.00 176.06   0.38    0.90    --  101.48  19.00   0.00  237
 20  ω    103.00 128.08   0.38    0.90    --  101.48  68.00  17.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0557051000
_diffrn_orient_matrix_UB_12      -0.0846205000
_diffrn_orient_matrix_UB_13      -0.0261304000
_diffrn_orient_matrix_UB_21      -0.0177434000
_diffrn_orient_matrix_UB_22      0.0985108000
_diffrn_orient_matrix_UB_23      -0.0485908000
_diffrn_orient_matrix_UB_31      0.0614385000
_diffrn_orient_matrix_UB_32      0.1050543000
_diffrn_orient_matrix_UB_33      0.0245031000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7257
_reflns_number_total             7634
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         2.541
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7634
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+20.6112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0888
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C15-C15_$1
 2.789 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O6: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O01K) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(O01H) \\sim Ueq, Uanis(O0AA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C0AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O6)
\\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(O01K) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(O01H) \\sim Ueq,
Uanis(O0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) = Uanis(C0AA) = Uanis(C1AA) = Uanis(O9) = Uanis(O1) = Uanis(O4) =
Uanis(C8) = Uanis(C15)
Uanis(O5) = Uanis(C11) = Uanis(C18) = Uanis(O01K) = Uanis(C13) = Uanis(C10) =
Uanis(O01H) = Uanis(O0AA)
4. Others
 Fixed Sof: O01H(0.5) O01K(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
 O0AA(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C18(0.5) C11(0.5) O6(0.6)
 O1(0.6) O5(0.5) C0AA(0.6) C8(0.6) H8A(0.6) H8B(0.6) H8C(0.6) O4(0.4) O9(0.4)
 C1AA(0.4) C15(0.4) H15A(0.4) H15B(0.4) H15C(0.4)
5.a Free rotating group:
 O006(H00G,H00H)
5.b Secondary CH2 refined with riding coordinates:
 C00T(H00B,H00C), C01G(H01F,H01G)
5.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00D(H00D), C00E(H00E), C00F(H00F), C00I(H00I),
 C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C)
5.e Idealised tetrahedral OH refined as rotating group:
 O005(H005)
;
_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
Ir01 Ir 0.71308(2) 0.24279(2) 0.34731(2) 0.01306(7) Uani 1 1 d . . . . .
Cl02 Cl 0.71429(5) -0.02767(10) 0.33163(3) 0.01855(19) Uani 1 1 d . . . . .
P03 P 0.65004(5) 0.22544(11) 0.41792(4) 0.0154(2) Uani 1 1 d . . . . .
P04 P 0.77258(6) 0.26214(10) 0.27437(4) 0.0163(2) Uani 1 1 d . . . . .
O005 O 0.54372(14) 0.5341(3) 0.28052(11) 0.0200(6) Uani 1 1 d . . . . .
H005 H 0.556032 0.603419 0.262929 0.030 Uiso 1 1 calc GR . . . .
O006 O 0.43336(16) 0.3396(3) 0.24512(12) 0.0260(6) Uani 1 1 d . . . . .
H00G H 0.459836 0.409908 0.260892 0.039 Uiso 1 1 d G . . . .
H00H H 0.390949 0.373274 0.229678 0.039 Uiso 1 1 d G . . . .
C007 C 0.6133(2) 0.3126(4) 0.30454(14) 0.0149(7) Uani 1 1 d . . . . .
H007 H 0.576924 0.248754 0.286648 0.018 Uiso 1 1 calc R . . . .
C008 C 0.6052(2) 0.4628(4) 0.30477(14) 0.0174(8) Uani 1 1 d . . . . .
C009 C 0.5643(2) 0.1225(4) 0.40649(15) 0.0176(8) Uani 1 1 d . . . . .
C00A C 0.6637(2) 0.5430(4) 0.33366(14) 0.0159(8) Uani 1 1 d . . . . .
H00A H 0.663431 0.645731 0.336106 0.019 Uiso 1 1 calc R . . . .
C00B C 0.7871(2) 0.5010(4) 0.39136(15) 0.0180(8) Uani 1 1 d . . . . .
C00C C 0.8700(2) 0.2111(5) 0.28428(15) 0.0207(8) Uani 1 1 d . . . . .
C00D C 0.6595(2) 0.1128(5) 0.20907(16) 0.0256(9) Uani 1 1 d . . . . .
H00D H 0.630919 0.133746 0.235190 0.031 Uiso 1 1 calc R . . . .
C00E C 0.5473(2) 0.0306(5) 0.36334(15) 0.0217(8) Uani 1 1 d . . . . .
H00E H 0.578317 0.028498 0.337789 0.026 Uiso 1 1 calc R . . . .
C00F C 0.8944(2) 0.0913(5) 0.31538(16) 0.0245(9) Uani 1 1 d . . . . .
H00F H 0.860820 0.038124 0.331857 0.029 Uiso 1 1 calc R . . . .
C00G C 0.7700(2) 0.4479(4) 0.24988(15) 0.0190(8) Uani 1 1 d . . . . .
C00H C 0.8342(2) 0.3881(4) 0.41175(15) 0.0194(8) Uani 1 1 d . . . . .
C00I C 0.8114(2) 0.2470(4) 0.39734(16) 0.0176(8) Uani 1 1 d . . . . .
H00I H 0.838789 0.162726 0.409516 0.021 Uiso 1 1 calc R . . . .
C00J C 0.7003(2) 0.1388(4) 0.47729(15) 0.0188(8) Uani 1 1 d . . . . .
C00K C 0.8101(2) 0.6967(5) 0.26141(18) 0.0286(10) Uani 1 1 d . . . . .
H00K H 0.843978 0.766632 0.278325 0.034 Uiso 1 1 calc R . . . .
C00L C 0.7216(2) 0.4584(4) 0.35810(14) 0.0148(7) Uani 1 1 d . . . . .
C00M C 0.9678(3) 0.0496(5) 0.32230(17) 0.0312(10) Uani 1 1 d . . . . .
H00M H 0.983893 -0.032606 0.343298 0.037 Uiso 1 1 calc R . . . .
C00N C 0.8191(2) 0.5520(5) 0.27460(17) 0.0226(9) Uani 1 1 d . . . . .
H00N H 0.859283 0.523008 0.300786 0.027 Uiso 1 1 calc R . . . .
C00O C 0.6752(2) 0.4889(5) 0.47207(15) 0.0239(9) Uani 1 1 d . . . . .
H00O H 0.722454 0.451017 0.486104 0.029 Uiso 1 1 calc R . . . .
C00P C 0.4858(2) -0.0574(5) 0.35739(16) 0.0251(9) Uani 1 1 d . . . . .
H00P H 0.475310 -0.120836 0.328134 0.030 Uiso 1 1 calc R . . . .
C00Q C 0.6276(3) 0.0382(5) 0.16409(17) 0.0319(10) Uani 1 1 d . . . . .
H00Q H 0.577428 0.009490 0.159644 0.038 Uiso 1 1 calc R . . . .
C00R C 0.7119(2) 0.4922(5) 0.21134(16) 0.0228(9) Uani 1 1 d . . . . .
H00R H 0.678286 0.422428 0.193916 0.027 Uiso 1 1 calc R . . . .
C00S C 0.6953(2) 0.1845(5) 0.52789(15) 0.0226(9) Uani 1 1 d . . . . .
H00S H 0.665354 0.265563 0.532548 0.027 Uiso 1 1 calc R . . . .
C00T C 0.8160(2) 0.6456(5) 0.41158(17) 0.0247(9) Uani 1 1 d . . . . .
H00B H 0.785290 0.687392 0.435477 0.030 Uiso 1 1 calc R . . . .
H00C H 0.817327 0.714212 0.382396 0.030 Uiso 1 1 calc R . . . .
C00U C 0.7335(2) 0.1126(5) 0.57150(15) 0.0257(9) Uani 1 1 d . . . . .
H00U H 0.730799 0.146214 0.605720 0.031 Uiso 1 1 calc R . . . .
C00V C 0.7430(2) 0.0180(5) 0.47137(16) 0.0250(9) Uani 1 1 d . . . . .
H00V H 0.747265 -0.014562 0.437292 0.030 Uiso 1 1 calc R . . . .
C00W C 0.7516(3) 0.7395(5) 0.2236(2) 0.0331(11) Uani 1 1 d . . . . .
H00W H 0.744850 0.839295 0.214968 0.040 Uiso 1 1 calc R . . . .
C00X C 0.7325(2) 0.1569(4) 0.21631(15) 0.0215(8) Uani 1 1 d . . . . .
C00Y C 0.5167(2) 0.1259(5) 0.44307(15) 0.0234(9) Uani 1 1 d . . . . .
H00Y H 0.527303 0.187751 0.472743 0.028 Uiso 1 1 calc R . . . .
C00Z C 0.7753(3) -0.0074(5) 0.56507(17) 0.0296(10) Uani 1 1 d . . . . .
H00Z H 0.801335 -0.057283 0.594750 0.035 Uiso 1 1 calc R . . . .
C010 C 0.6231(2) 0.4019(4) 0.44001(15) 0.0193(8) Uani 1 1 d . . . . .
C011 C 0.7792(3) -0.0549(5) 0.51489(17) 0.0310(10) Uani 1 1 d . . . . .
H011 H 0.807220 -0.138853 0.510425 0.037 Uiso 1 1 calc R . . . .
C012 C 0.9207(3) 0.2854(5) 0.25970(18) 0.0292(10) Uani 1 1 d . . . . .
H012 H 0.904726 0.365802 0.237691 0.035 Uiso 1 1 calc R . . . .
C013 C 0.4397(2) -0.0537(5) 0.39375(15) 0.0238(9) Uani 1 1 d . . . . .
H013 H 0.397742 -0.115198 0.389728 0.029 Uiso 1 1 calc R . . . .
C014 C 0.7736(3) 0.1218(5) 0.17767(16) 0.0314(10) Uani 1 1 d . . . . .
H014 H 0.823916 0.149175 0.181959 0.038 Uiso 1 1 calc R . . . .
C015 C 0.6575(3) 0.6305(5) 0.48323(17) 0.0310(10) Uani 1 1 d . . . . .
H015 H 0.692502 0.688560 0.505425 0.037 Uiso 1 1 calc R . . . .
C016 C 0.5376(3) 0.6027(5) 0.43111(19) 0.0339(11) Uani 1 1 d . . . . .
H016 H 0.490570 0.641577 0.417051 0.041 Uiso 1 1 calc R . . . .
C017 C 1.0173(3) 0.1259(5) 0.29916(19) 0.0332(10) Uani 1 1 d . . . . .
H017 H 1.067733 0.098417 0.305117 0.040 Uiso 1 1 calc R . . . .
C018 C 0.6682(3) 0.0058(5) 0.12602(17) 0.0362(11) Uani 1 1 d . . . . .
H018 H 0.646213 -0.044522 0.095219 0.043 Uiso 1 1 calc R . . . .
C019 C 0.5544(2) 0.4596(5) 0.42024(17) 0.0257(9) Uani 1 1 d . . . . .
H019 H 0.518438 0.401170 0.399083 0.031 Uiso 1 1 calc R . . . .
C01A C 0.9935(3) 0.2429(5) 0.2671(2) 0.0337(11) Uani 1 1 d . . . . .
H01A H 1.027351 0.293980 0.250229 0.040 Uiso 1 1 calc R . . . .
C01B C 0.7408(3) 0.0468(6) 0.13290(18) 0.0397(12) Uani 1 1 d . . . . .
H01B H 0.769118 0.023798 0.106785 0.048 Uiso 1 1 calc R . . . .
C01C C 0.7027(3) 0.6377(5) 0.19816(17) 0.0305(10) Uani 1 1 d . . . . .
H01C H 0.663022 0.667466 0.171748 0.037 Uiso 1 1 calc R . . . .
C01D C 0.4545(2) 0.0398(5) 0.43612(16) 0.0267(9) Uani 1 1 d . . . . .
H01D H 0.421779 0.044722 0.460476 0.032 Uiso 1 1 calc R . . . .
C01E C 0.5893(3) 0.6875(5) 0.46225(19) 0.0351(11) Uani 1 1 d . . . . .
H01E H 0.578129 0.785235 0.469305 0.042 Uiso 1 1 calc R . . . .
C01F C 0.8957(2) 0.6118(5) 0.44163(19) 0.0279(10) Uani 1 1 d . . . . .
C01G C 0.8998(3) 0.4454(5) 0.4486(2) 0.0404(13) Uani 1 1 d . . . . .
H01F H 0.946012 0.406976 0.439449 0.048 Uiso 1 1 calc R . . . .
H01G H 0.897654 0.418162 0.485179 0.048 Uiso 1 1 calc R . . . .
O01H O 1.0193(5) 0.6363(12) 0.4316(5) 0.0695(14) Uani 0.5 1 d . U P A 1
O01K O 0.9381(4) 0.7222(11) 0.3642(4) 0.0695(14) Uani 0.5 1 d . U P B 2
C10 C 1.0777(6) 0.7021(18) 0.4094(6) 0.0695(14) Uani 0.5 1 d . U P B 2
H10A H 1.065933 0.746364 0.374599 0.104 Uiso 0.5 1 calc GR . P B 2
H10B H 1.126286 0.656120 0.413761 0.104 Uiso 0.5 1 calc GR . P B 2
H10C H 1.078082 0.776957 0.436282 0.104 Uiso 0.5 1 calc GR . P B 2
O0AA O 1.0111(5) 0.5707(12) 0.4160(5) 0.0695(14) Uani 0.5 1 d . U P B 2
C13 C 1.0658(6) 0.5918(17) 0.3815(6) 0.0695(14) Uani 0.5 1 d . U P A 1
H13A H 1.030256 0.562759 0.350477 0.104 Uiso 0.5 1 calc GR . P A 1
H13B H 1.099629 0.511383 0.392672 0.104 Uiso 0.5 1 calc GR . P A 1
H13C H 1.093704 0.676104 0.372985 0.104 Uiso 0.5 1 calc GR . P A 1
C18 C 0.9516(9) 0.645(2) 0.4008(7) 0.0695(14) Uani 0.5 1 d . U P B 2
C11 C 0.9495(9) 0.680(2) 0.4174(7) 0.0695(14) Uani 0.5 1 d . U P A 1
O6 O 0.8776(5) 0.6473(10) 0.5319(3) 0.0671(13) Uani 0.6 1 d . U P B 1
O1 O 0.9566(5) 0.7929(10) 0.5020(3) 0.0671(13) Uani 0.6 1 d . U P B 1
O5 O 0.9392(4) 0.8160(12) 0.4062(4) 0.0695(14) Uani 0.5 1 d . U P A 1
C0AA C 0.9039(9) 0.6745(18) 0.5015(6) 0.0671(13) Uani 0.6 1 d . U P B 1
C8 C 0.9724(7) 0.8492(15) 0.5588(4) 0.0671(13) Uani 0.6 1 d . U P B 1
H8A H 0.941406 0.933920 0.561929 0.101 Uiso 0.6 1 calc GR . P B 1
H8B H 1.024363 0.876703 0.568196 0.101 Uiso 0.6 1 calc GR . P B 1
H8C H 0.961449 0.772804 0.582571 0.101 Uiso 0.6 1 calc GR . P B 1
O4 O 0.9227(8) 0.6973(16) 0.5271(5) 0.0671(13) Uani 0.4 1 d . U P B 2
O9 O 0.9680(7) 0.8138(14) 0.4696(5) 0.0671(13) Uani 0.4 1 d . U P B 2
C1AA C 0.9173(13) 0.694(3) 0.4867(8) 0.0671(13) Uani 0.4 1 d . U P B 2
C15 C 0.9796(10) 0.8985(15) 0.5319(6) 0.0671(13) Uani 0.4 1 d D U P B 2
H15A H 0.995486 0.999028 0.528906 0.101 Uiso 0.4 1 calc GR . P B 2
H15B H 1.016946 0.846040 0.556563 0.101 Uiso 0.4 1 calc GR . P B 2
H15C H 0.932766 0.897200 0.544731 0.101 Uiso 0.4 1 calc GR . P B 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
Ir01 Cl02 2.5283(9) . ?
Ir01 P03 2.3442(10) . ?
Ir01 P04 2.3580(10) . ?
Ir01 C007 2.075(4) . ?
Ir01 C00I 2.035(4) . ?
Ir01 C00L 2.011(4) . ?
P03 C009 1.824(4) . ?
P03 C00J 1.832(4) . ?
P03 C010 1.823(4) . ?
P04 C00C 1.831(4) . ?
P04 C00G 1.825(4) . ?
P04 C00X 1.832(4) . ?
O005 C008 1.365(5) . ?
C007 C008 1.394(6) . ?
C008 C00A 1.409(5) . ?
C009 C00E 1.394(6) . ?
C009 C00Y 1.404(5) . ?
C00A C00L 1.381(5) . ?
C00B C00H 1.398(6) . ?
C00B C00L 1.410(5) . ?
C00B C00T 1.497(6) . ?
C00C C00F 1.395(6) . ?
C00C C012 1.402(6) . ?
C00D C00Q 1.391(6) . ?
C00D C00X 1.389(6) . ?
C00E C00P 1.381(6) . ?
C00F C00M 1.388(6) . ?
C00G C00N 1.396(6) . ?
C00G C00R 1.390(6) . ?
C00H C00I 1.397(5) . ?
C00H C01G 1.499(6) . ?
C00J C00S 1.397(6) . ?
C00J C00V 1.390(6) . ?
C00K C00N 1.380(6) . ?
C00K C00W 1.380(7) . ?
C00M C017 1.374(7) . ?
C00O C010 1.405(6) . ?
C00O C015 1.389(6) . ?
C00P C013 1.380(6) . ?
C00Q C018 1.375(7) . ?
C00R C01C 1.388(6) . ?
C00S C00U 1.390(6) . ?
C00T C01F 1.568(6) . ?
C00U C00Z 1.376(7) . ?
C00V C011 1.379(6) . ?
C00W C01C 1.385(7) . ?
C00X C014 1.398(6) . ?
C00Y C01D 1.381(6) . ?
C00Z C011 1.387(6) . ?
C010 C019 1.387(6) . ?
C012 C01A 1.381(7) . ?
C013 C01D 1.385(6) . ?
C014 C01B 1.393(7) . ?
C015 C01E 1.382(7) . ?
C016 C019 1.396(6) . ?
C016 C01E 1.379(7) . ?
C017 C01A 1.385(7) . ?
C018 C01B 1.374(8) . ?
C01F C01G 1.546(6) . ?
C01F C18 1.634(16) . ?
C01F C11 1.414(17) . ?
C01F C0AA 1.638(16) . ?
C01F C1AA 1.39(2) . ?
O01H C13 1.73(2) . ?
O01H C11 1.338(18) . ?
O01K C18 1.177(18) . ?
C10 O0AA 1.756(16) . ?
O0AA C18 1.294(19) . ?
C11 O5 1.29(2) . ?
O6 C0AA 1.028(16) . ?
O1 C0AA 1.46(2) . ?
O1 C8 1.541(13) . ?
O4 C1AA 1.03(2) . ?
O9 C1AA 1.56(3) . ?
O9 C15 1.77(2) . ?

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
P03 Ir01 Cl02 94.49(3) . . ?
P03 Ir01 P04 178.02(3) . . ?
P04 Ir01 Cl02 85.80(3) . . ?
C007 Ir01 Cl02 104.64(11) . . ?
C007 Ir01 P03 85.52(10) . . ?
C007 Ir01 P04 92.51(10) . . ?
C00I Ir01 Cl02 95.11(11) . . ?
C00I Ir01 P03 90.81(11) . . ?
C00I Ir01 P04 91.12(11) . . ?
C00I Ir01 C007 160.12(15) . . ?
C00L Ir01 Cl02 174.65(10) . . ?
C00L Ir01 P03 89.78(10) . . ?
C00L Ir01 P04 90.05(10) . . ?
C00L Ir01 C007 78.88(15) . . ?
C00L Ir01 C00I 81.58(15) . . ?
C009 P03 Ir01 116.49(13) . . ?
C009 P03 C00J 101.75(17) . . ?
C00J P03 Ir01 116.04(13) . . ?
C010 P03 Ir01 112.68(12) . . ?
C010 P03 C009 103.81(18) . . ?
C010 P03 C00J 104.49(18) . . ?
C00C P04 Ir01 117.03(13) . . ?
C00C P04 C00X 102.76(19) . . ?
C00G P04 Ir01 111.30(12) . . ?
C00G P04 C00C 104.74(19) . . ?
C00G P04 C00X 103.26(18) . . ?
C00X P04 Ir01 116.22(14) . . ?
C008 C007 Ir01 113.1(3) . . ?
O005 C008 C007 123.9(3) . . ?
O005 C008 C00A 119.2(3) . . ?
C007 C008 C00A 116.8(3) . . ?
C00E C009 P03 120.7(3) . . ?
C00E C009 C00Y 118.5(4) . . ?
C00Y C009 P03 120.6(3) . . ?
C00L C00A C008 113.8(3) . . ?
C00H C00B C00L 115.5(4) . . ?
C00H C00B C00T 111.9(3) . . ?
C00L C00B C00T 132.5(4) . . ?
C00F C00C P04 119.5(3) . . ?
C00F C00C C012 118.5(4) . . ?
C012 C00C P04 121.9(3) . . ?
C00X C00D C00Q 120.9(4) . . ?
C00P C00E C009 120.6(4) . . ?
C00M C00F C00C 120.1(4) . . ?
C00N C00G P04 120.8(3) . . ?
C00R C00G P04 119.7(3) . . ?
C00R C00G C00N 118.8(4) . . ?
C00B C00H C01G 110.8(4) . . ?
C00I C00H C00B 117.1(4) . . ?
C00I C00H C01G 132.0(4) . . ?
C00H C00I Ir01 112.3(3) . . ?
C00S C00J P03 123.3(3) . . ?
C00V C00J P03 118.0(3) . . ?
C00V C00J C00S 118.7(4) . . ?
C00W C00K C00N 119.9(4) . . ?
C00A C00L Ir01 117.4(3) . . ?
C00A C00L C00B 129.2(4) . . ?
C00B C00L Ir01 113.4(3) . . ?
C017 C00M C00F 120.8(4) . . ?
C00K C00N C00G 120.8(4) . . ?
C015 C00O C010 120.0(4) . . ?
C013 C00P C00E 120.3(4) . . ?
C018 C00Q C00D 120.4(5) . . ?
C01C C00R C00G 120.4(4) . . ?
C00U C00S C00J 120.7(4) . . ?
C00B C00T C01F 104.0(3) . . ?
C00Z C00U C00S 120.0(4) . . ?
C011 C00V C00J 120.1(4) . . ?
C00K C00W C01C 120.3(4) . . ?
C00D C00X P04 120.4(3) . . ?
C00D C00X C014 118.2(4) . . ?
C014 C00X P04 121.4(3) . . ?
C01D C00Y C009 120.3(4) . . ?
C00U C00Z C011 119.4(4) . . ?
C00O C010 P03 120.0(3) . . ?
C019 C010 P03 120.6(3) . . ?
C019 C010 C00O 118.9(4) . . ?
C00V C011 C00Z 121.0(4) . . ?
C01A C012 C00C 120.7(4) . . ?
C00P C013 C01D 119.9(4) . . ?
C01B C014 C00X 120.2(5) . . ?
C01E C015 C00O 120.5(4) . . ?
C01E C016 C019 119.9(5) . . ?
C00M C017 C01A 119.7(4) . . ?
C01B C018 C00Q 119.5(4) . . ?
C010 C019 C016 120.7(4) . . ?
C012 C01A C017 120.1(4) . . ?
C018 C01B C014 120.8(4) . . ?
C00W C01C C00R 119.9(4) . . ?
C00Y C01D C013 120.2(4) . . ?
C016 C01E C015 120.1(4) . . ?
C00T C01F C18 106.6(7) . . ?
C00T C01F C0AA 108.7(6) . . ?
C01G C01F C00T 106.1(3) . . ?
C01G C01F C18 103.8(8) . . ?
C01G C01F C0AA 104.2(7) . . ?
C11 C01F C00T 111.2(8) . . ?
C11 C01F C01G 118.0(9) . . ?
C11 C01F C0AA 108.1(11) . . ?
C1AA C01F C00T 114.3(10) . . ?
C1AA C01F C01G 116.3(11) . . ?
C1AA C01F C18 108.9(13) . . ?
C00H C01G C01F 105.0(4) . . ?
C11 O01H C13 116.5(11) . . ?
C18 O0AA C10 100.1(11) . . ?
O01K C18 C01F 124.7(13) . . ?
O01K C18 O0AA 127.7(14) . . ?
O0AA C18 C01F 107.6(11) . . ?
O01H C11 C01F 117.4(13) . . ?
O5 C11 C01F 116.4(13) . . ?
O5 C11 O01H 116.8(15) . . ?
C0AA O1 C8 105.8(10) . . ?
O6 C0AA C01F 131.7(17) . . ?
O6 C0AA O1 125.5(16) . . ?
O1 C0AA C01F 102.7(10) . . ?
C1AA O9 C15 91.9(11) . . ?
C01F C1AA O9 104.0(14) . . ?
O4 C1AA C01F 146(3) . . ?
O4 C1AA O9 108(2) . . ?

_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 2.305
_oxdiff_exptl_absorpt_empirical_full_min 0.532
