# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_pppph
_database_code_depnum_ccdc_archive 'CCDC 2298516'
loop_
_audit_author_name
_audit_author_address
' Jhy-Der Chen'
;National Pingtung University
Taiwan
;
_audit_update_record             
;
2023-09-30 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H31 Cl Ir N2 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H35 Cl5 Ir N2 P'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      110(2)
_chemical_formula_weight         968.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0738(5)
_cell_length_b                   13.2326(6)
_cell_length_c                   13.7902(5)
_cell_angle_alpha                83.693(3)
_cell_angle_beta                 70.637(3)
_cell_angle_gamma                82.745(4)
_cell_volume                     1886.19(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    12401
_cell_measurement_theta_min      2.8721
_cell_measurement_theta_max      29.1460
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.54
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             956
_exptl_absorpt_coefficient_mu    3.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
(compiled Apr 28 2010,14:27:37) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16612
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         29.21
_reflns_number_total             8694
_reflns_number_gt                7782
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0266P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8694
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0479
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.765011(9) 0.763446(7) 0.625814(7) 0.00803(3) Uani 1 1 d . . .
P P 0.68829(6) 0.72593(5) 0.80962(5) 0.01039(13) Uani 1 1 d . . .
Cl1 Cl 0.99086(5) 0.72839(5) 0.62730(4) 0.01232(12) Uani 1 1 d . . .
N1 N 0.77174(18) 0.91873(15) 0.62356(15) 0.0101(4) Uani 1 1 d . . .
N2 N 0.75148(18) 0.61468(15) 0.60450(15) 0.0098(4) Uani 1 1 d . . .
C1 C 0.7221(2) 0.9773(2) 0.70419(19) 0.0142(5) Uani 1 1 d . . .
H1A H 0.6748 0.9464 0.7689 0.017 Uiso 1 1 calc R . .
C2 C 0.7366(2) 1.0795(2) 0.6972(2) 0.0159(5) Uani 1 1 d . . .
H2A H 0.6999 1.1181 0.7559 0.019 Uiso 1 1 calc R . .
C3 C 0.8057(2) 1.1259(2) 0.6032(2) 0.0169(5) Uani 1 1 d . . .
H3A H 0.8213 1.1956 0.5971 0.020 Uiso 1 1 calc R . .
C4 C 0.8507(2) 1.0683(2) 0.5194(2) 0.0150(5) Uani 1 1 d . . .
H4A H 0.8960 1.0990 0.4539 0.018 Uiso 1 1 calc R . .
C5 C 0.8307(2) 0.96554(19) 0.52907(18) 0.0112(5) Uani 1 1 d . . .
C6 C 0.8667(2) 0.89956(19) 0.44357(18) 0.0116(5) Uani 1 1 d . . .
C7 C 0.9211(2) 0.9357(2) 0.3408(2) 0.0178(6) Uani 1 1 d . . .
H7A H 0.9374 1.0054 0.3241 0.021 Uiso 1 1 calc R . .
C8 C 0.9509(3) 0.8693(2) 0.2639(2) 0.0207(6) Uani 1 1 d . . .
H8A H 0.9884 0.8930 0.1940 0.025 Uiso 1 1 calc R . .
C9 C 0.9259(2) 0.7678(2) 0.2891(2) 0.0192(6) Uani 1 1 d . . .
H9A H 0.9467 0.7223 0.2360 0.023 Uiso 1 1 calc R . .
C10 C 0.8709(2) 0.7322(2) 0.39076(19) 0.0155(5) Uani 1 1 d . . .
H10A H 0.8538 0.6626 0.4065 0.019 Uiso 1 1 calc R . .
C11 C 0.8403(2) 0.79745(19) 0.47064(18) 0.0106(5) Uani 1 1 d . . .
C12 C 0.8456(2) 0.53811(19) 0.59596(19) 0.0143(5) Uani 1 1 d . . .
H12A H 0.9247 0.5517 0.6025 0.017 Uiso 1 1 calc R . .
C13 C 0.8314(2) 0.4409(2) 0.57812(19) 0.0164(5) Uani 1 1 d . . .
H13A H 0.9002 0.3886 0.5712 0.020 Uiso 1 1 calc R . .
C14 C 0.7156(3) 0.4199(2) 0.5703(2) 0.0191(6) Uani 1 1 d . . .
H14A H 0.7036 0.3530 0.5587 0.023 Uiso 1 1 calc R . .
C15 C 0.6181(2) 0.4980(2) 0.5798(2) 0.0171(6) Uani 1 1 d . . .
H15A H 0.5379 0.4849 0.5752 0.021 Uiso 1 1 calc R . .
C16 C 0.6371(2) 0.59578(19) 0.59603(18) 0.0116(5) Uani 1 1 d . . .
C17 C 0.5445(2) 0.68602(19) 0.60228(18) 0.0124(5) Uani 1 1 d . . .
C18 C 0.4203(2) 0.6827(2) 0.5994(2) 0.0168(5) Uani 1 1 d . . .
H18A H 0.3911 0.6193 0.5955 0.020 Uiso 1 1 calc R . .
C19 C 0.3400(2) 0.7719(2) 0.6022(2) 0.0196(6) Uani 1 1 d . . .
H19A H 0.2548 0.7699 0.6015 0.024 Uiso 1 1 calc R . .
C20 C 0.3845(2) 0.8647(2) 0.6061(2) 0.0176(6) Uani 1 1 d . . .
H20A H 0.3302 0.9263 0.6059 0.021 Uiso 1 1 calc R . .
C21 C 0.5077(2) 0.8680(2) 0.61019(19) 0.0136(5) Uani 1 1 d . . .
H21A H 0.5369 0.9321 0.6120 0.016 Uiso 1 1 calc R . .
C22 C 0.5891(2) 0.77863(19) 0.61178(17) 0.0102(5) Uani 1 1 d . . .
C23 C 0.7911(2) 0.7520(2) 0.88214(19) 0.0137(5) Uani 1 1 d . . .
C24 C 0.8763(2) 0.8272(2) 0.84584(19) 0.0152(5) Uani 1 1 d . . .
H24A H 0.8844 0.8630 0.7808 0.018 Uiso 1 1 calc R . .
C25 C 0.9488(2) 0.8500(2) 0.9033(2) 0.0188(6) Uani 1 1 d . . .
H25A H 1.0056 0.9020 0.8780 0.023 Uiso 1 1 calc R . .
C26 C 0.9390(3) 0.7974(2) 0.9979(2) 0.0241(6) Uani 1 1 d . . .
H26A H 0.9900 0.8125 1.0369 0.029 Uiso 1 1 calc R . .
C27 C 0.8552(3) 0.7230(2) 1.0351(2) 0.0239(6) Uani 1 1 d . . .
H27A H 0.8477 0.6876 1.1003 0.029 Uiso 1 1 calc R . .
C28 C 0.7818(3) 0.6998(2) 0.97826(19) 0.0191(6) Uani 1 1 d . . .
H28A H 0.7246 0.6481 1.0044 0.023 Uiso 1 1 calc R . .
C29 C 0.6707(2) 0.58950(19) 0.84158(18) 0.0130(5) Uani 1 1 d . . .
C30 C 0.7795(3) 0.5227(2) 0.8379(2) 0.0252(6) Uani 1 1 d . . .
H30A H 0.8598 0.5494 0.8237 0.030 Uiso 1 1 calc R . .
C31 C 0.7732(3) 0.4185(2) 0.8545(2) 0.0325(8) Uani 1 1 d . . .
H31A H 0.8484 0.3745 0.8532 0.039 Uiso 1 1 calc R . .
C32 C 0.6577(3) 0.3779(2) 0.8731(2) 0.0315(8) Uani 1 1 d . . .
H32A H 0.6529 0.3062 0.8848 0.038 Uiso 1 1 calc R . .
C33 C 0.5508(3) 0.4426(2) 0.8743(2) 0.0340(8) Uani 1 1 d . . .
H33A H 0.4717 0.4152 0.8851 0.041 Uiso 1 1 calc R . .
C34 C 0.5559(3) 0.5477(2) 0.8601(2) 0.0235(6) Uani 1 1 d . . .
H34A H 0.4799 0.5913 0.8631 0.028 Uiso 1 1 calc R . .
C35 C 0.5323(2) 0.78984(19) 0.88289(18) 0.0133(5) Uani 1 1 d . . .
C36 C 0.5192(3) 0.8484(2) 0.9643(2) 0.0193(6) Uani 1 1 d . . .
H36A H 0.5916 0.8527 0.9854 0.023 Uiso 1 1 calc R . .
C37 C 0.4020(3) 0.9006(2) 1.0151(2) 0.0240(7) Uani 1 1 d . . .
H37A H 0.3952 0.9412 1.0697 0.029 Uiso 1 1 calc R . .
C38 C 0.2955(3) 0.8935(2) 0.9865(2) 0.0261(7) Uani 1 1 d . . .
H38A H 0.2151 0.9286 1.0217 0.031 Uiso 1 1 calc R . .
C39 C 0.3063(3) 0.8351(2) 0.9066(2) 0.0247(7) Uani 1 1 d . . .
H39A H 0.2326 0.8294 0.8876 0.030 Uiso 1 1 calc R . .
C40 C 0.4236(2) 0.7845(2) 0.8538(2) 0.0176(6) Uani 1 1 d . . .
H40A H 0.4303 0.7462 0.7976 0.021 Uiso 1 1 calc R . .
Cl2 Cl 0.37940(7) 1.07818(6) 0.78596(6) 0.03214(18) Uani 1 1 d . . .
Cl3 Cl 0.43632(11) 1.28510(7) 0.70600(8) 0.0617(3) Uani 1 1 d . . .
C41 C 0.4157(3) 1.1654(2) 0.6765(2) 0.0302(7) Uani 1 1 d . . .
H41A H 0.4954 1.1386 0.6242 0.036 Uiso 1 1 calc R . .
H41B H 0.3452 1.1721 0.6464 0.036 Uiso 1 1 calc R . .
Cl4 Cl 0.84225(9) 0.50526(6) 1.26665(6) 0.0390(2) Uani 1 1 d . . .
Cl5 Cl 0.80837(9) 0.42519(7) 1.08978(8) 0.0486(2) Uani 1 1 d . . .
C42 C 0.8725(3) 0.4002(3) 1.1902(3) 0.0377(8) Uani 1 1 d . . .
H42A H 0.9665 0.3828 1.1613 0.045 Uiso 1 1 calc R . .
H42B H 0.8350 0.3402 1.2342 0.045 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
Ir C22 2.004(2) . ?
Ir C11 2.044(2) . ?
Ir N2 2.053(2) . ?
Ir N1 2.062(2) . ?
Ir P 2.4074(6) . ?
Ir Cl1 2.4919(6) . ?
P C29 1.830(3) . ?
P C23 1.829(3) . ?
P C35 1.839(2) . ?
N1 C1 1.348(3) . ?
N1 C5 1.367(3) . ?
N2 C12 1.344(3) . ?
N2 C16 1.365(3) . ?
C1 C2 1.371(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.389(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.372(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.462(3) . ?
C6 C11 1.402(3) . ?
C6 C7 1.400(3) . ?
C7 C8 1.380(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.388(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.385(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.401(3) . ?
C10 H10A 0.9500 . ?
C12 C13 1.373(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.386(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.380(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.463(3) . ?
C17 C18 1.395(3) . ?
C17 C22 1.412(3) . ?
C18 C19 1.381(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.392(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.397(3) . ?
C21 H21A 0.9500 . ?
C23 C24 1.394(3) . ?
C23 C28 1.404(3) . ?
C24 C25 1.378(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.377(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.382(4) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C34 1.385(4) . ?
C29 C30 1.392(4) . ?
C30 C31 1.379(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.384(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.367(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.388(4) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.391(4) . ?
C35 C40 1.401(4) . ?
C36 C37 1.389(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.378(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.379(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.388(3) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
Cl2 C41 1.762(3) . ?
Cl3 C41 1.738(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
Cl4 C42 1.769(3) . ?
Cl5 C42 1.739(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Ir C11 89.14(9) . . ?
C22 Ir N2 80.64(9) . . ?
C11 Ir N2 91.70(9) . . ?
C22 Ir N1 93.60(9) . . ?
C11 Ir N1 80.05(9) . . ?
N2 Ir N1 170.06(8) . . ?
C22 Ir P 94.17(6) . . ?
C11 Ir P 176.51(7) . . ?
N2 Ir P 89.94(6) . . ?
N1 Ir P 98.60(6) . . ?
C22 Ir Cl1 172.90(7) . . ?
C11 Ir Cl1 86.98(7) . . ?
N2 Ir Cl1 93.53(6) . . ?
N1 Ir Cl1 91.58(6) . . ?
P Ir Cl1 89.85(2) . . ?
C29 P C23 102.99(12) . . ?
C29 P C35 104.60(11) . . ?
C23 P C35 101.65(12) . . ?
C29 P Ir 110.88(8) . . ?
C23 P Ir 117.08(8) . . ?
C35 P Ir 117.88(8) . . ?
C1 N1 C5 118.0(2) . . ?
C1 N1 Ir 126.78(17) . . ?
C5 N1 Ir 115.25(16) . . ?
C12 N2 C16 119.3(2) . . ?
C12 N2 Ir 125.35(17) . . ?
C16 N2 Ir 115.31(16) . . ?
N1 C1 C2 123.1(2) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 119.2(2) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C2 118.2(2) . . ?
C4 C3 H3A 120.9 . . ?
C2 C3 H3A 120.9 . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
N1 C5 C4 120.4(2) . . ?
N1 C5 C6 114.6(2) . . ?
C4 C5 C6 125.0(2) . . ?
C11 C6 C7 121.7(2) . . ?
C11 C6 C5 115.7(2) . . ?
C7 C6 C5 122.6(2) . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C7 C8 C9 119.8(2) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 120.7(2) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C10 C11 C6 117.5(2) . . ?
C10 C11 Ir 128.52(19) . . ?
C6 C11 Ir 113.94(17) . . ?
N2 C12 C13 122.2(2) . . ?
N2 C12 H12A 118.9 . . ?
C13 C12 H12A 118.9 . . ?
C12 C13 C14 119.3(2) . . ?
C12 C13 H13A 120.3 . . ?
C14 C13 H13A 120.3 . . ?
C15 C14 C13 118.7(2) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
N2 C16 C15 120.2(2) . . ?
N2 C16 C17 114.2(2) . . ?
C15 C16 C17 125.6(2) . . ?
C18 C17 C22 121.3(2) . . ?
C18 C17 C16 123.4(2) . . ?
C22 C17 C16 115.3(2) . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C21 C20 C19 120.6(2) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 C22 121.0(2) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C21 C22 C17 117.4(2) . . ?
C21 C22 Ir 128.17(19) . . ?
C17 C22 Ir 114.40(17) . . ?
C24 C23 C28 118.4(2) . . ?
C24 C23 P 121.02(19) . . ?
C28 C23 P 120.6(2) . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C27 C28 C23 120.4(3) . . ?
C27 C28 H28A 119.8 . . ?
C23 C28 H28A 119.8 . . ?
C34 C29 C30 117.7(3) . . ?
C34 C29 P 123.1(2) . . ?
C30 C29 P 118.9(2) . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C33 C32 C31 118.9(3) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C32 C33 C34 121.1(3) . . ?
C32 C33 H33A 119.4 . . ?
C34 C33 H33A 119.4 . . ?
C33 C34 C29 120.6(3) . . ?
C33 C34 H34A 119.7 . . ?
C29 C34 H34A 119.7 . . ?
C36 C35 C40 118.1(2) . . ?
C36 C35 P 122.0(2) . . ?
C40 C35 P 119.85(19) . . ?
C37 C36 C35 121.1(3) . . ?
C37 C36 H36A 119.4 . . ?
C35 C36 H36A 119.4 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C39 C38 C37 119.6(3) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C38 C39 C40 120.7(3) . . ?
C38 C39 H39A 119.6 . . ?
C40 C39 H39A 119.6 . . ?
C39 C40 C35 120.3(3) . . ?
C39 C40 H40A 119.9 . . ?
C35 C40 H40A 119.9 . . ?
Cl3 C41 Cl2 112.02(18) . . ?
Cl3 C41 H41A 109.2 . . ?
Cl2 C41 H41A 109.2 . . ?
Cl3 C41 H41B 109.2 . . ?
Cl2 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
Cl5 C42 Cl4 112.31(19) . . ?
Cl5 C42 H42A 109.1 . . ?
Cl4 C42 H42A 109.1 . . ?
Cl5 C42 H42B 109.1 . . ?
Cl4 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.851
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.900
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_irfpom
_database_code_depnum_ccdc_archive 'CCDC 2298521'
loop_
_audit_author_name
_audit_author_address
' Jhy-Der Chen'
;National Pingtung University
Taiwan
;
_audit_update_record             
;
2023-09-30 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47.60 H38.80 Cl F4 Ir N2 O7.30 P'
_chemical_formula_weight         1090.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_int_tables_number      61

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.1611(8)
_cell_length_b                   20.4125(9)
_cell_length_c                   23.7193(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9277.2(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    8026
_cell_measurement_theta_min      2.253
_cell_measurement_theta_max      25.994

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4334
_exptl_absorpt_coefficient_mu    3.039
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50639
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         26.01
_reflns_number_total             9119
_reflns_number_gt                6612
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constro
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9119
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir -0.492250(9) 0.262240(10) 0.517200(8) 0.03501(9) Uani 1 1 d . . .
Cl Cl -0.61124(6) 0.30434(6) 0.50790(5) 0.0466(3) Uani 1 1 d . . .
P P -0.48908(6) 0.23890(6) 0.41744(6) 0.0386(3) Uani 1 1 d . . .
F1 F -0.5436(3) 0.3746(2) 0.75764(14) 0.1032(14) Uani 1 1 d . . .
F2 F -0.5403(2) 0.18748(16) 0.64399(14) 0.0881(12) Uani 1 1 d . . .
F3 F -0.22508(16) 0.10611(17) 0.58024(19) 0.0922(12) Uani 1 1 d . . .
F4 F -0.32205(16) 0.30979(14) 0.53608(15) 0.0656(9) Uani 1 1 d . . .
O1 O -0.44603(19) 0.45135(15) 0.56549(15) 0.0530(9) Uani 1 1 d . . .
O2 O -0.49379(16) 0.06546(18) 0.55474(18) 0.0534(10) Uani 1 1 d . . .
N1 N -0.4557(2) 0.35825(17) 0.51595(16) 0.0400(9) Uani 1 1 d . . .
N2 N -0.5237(2) 0.16757(19) 0.53068(17) 0.0392(9) Uani 1 1 d . . .
C1 C -0.4237(2) 0.4052(2) 0.4812(2) 0.0418(11) Uani 1 1 d . . .
C2 C -0.3968(3) 0.4037(2) 0.4276(2) 0.0510(13) Uani 1 1 d . . .
H2A H -0.3970 0.3652 0.4066 0.061 Uiso 1 1 calc R . .
C3 C -0.3696(3) 0.4607(3) 0.4058(3) 0.0621(15) Uani 1 1 d . . .
H3A H -0.3519 0.4611 0.3693 0.075 Uiso 1 1 calc R . .
C4 C -0.3683(3) 0.5191(3) 0.4385(3) 0.0665(17) Uani 1 1 d . . .
H4A H -0.3505 0.5572 0.4226 0.080 Uiso 1 1 calc R . .
C5 C -0.3926(3) 0.5206(3) 0.4931(3) 0.0586(15) Uani 1 1 d . . .
H5A H -0.3910 0.5581 0.5153 0.070 Uiso 1 1 calc R . .
C6 C -0.4194(3) 0.4627(2) 0.5121(2) 0.0468(12) Uani 1 1 d . . .
C7 C -0.4664(3) 0.3882(2) 0.5644(2) 0.0453(12) Uani 1 1 d . . .
C8 C -0.4929(2) 0.3549(3) 0.6130(2) 0.0460(12) Uani 1 1 d . . .
C9 C -0.5051(3) 0.3847(4) 0.6645(3) 0.0650(17) Uani 1 1 d . . .
H9A H -0.4967 0.4292 0.6698 0.078 Uiso 1 1 calc R . .
C10 C -0.5293(4) 0.3470(3) 0.7067(2) 0.0707(18) Uani 1 1 d . . .
C11 C -0.5424(4) 0.2810(3) 0.6999(3) 0.080(2) Uani 1 1 d . . .
H11A H -0.5601 0.2562 0.7294 0.096 Uiso 1 1 calc R . .
C12 C -0.5287(4) 0.2524(3) 0.6478(2) 0.0591(15) Uani 1 1 d . . .
C13 C -0.5052(2) 0.2867(3) 0.6017(2) 0.0448(12) Uani 1 1 d . . .
C14 C -0.5855(2) 0.1300(2) 0.5338(2) 0.0429(11) Uani 1 1 d . . .
C15 C -0.6558(3) 0.1442(3) 0.5241(2) 0.0477(12) Uani 1 1 d . . .
H15A H -0.6707 0.1861 0.5143 0.057 Uiso 1 1 calc R . .
C16 C -0.7017(3) 0.0924(3) 0.5298(3) 0.0637(16) Uani 1 1 d . . .
H16A H -0.7489 0.0998 0.5231 0.076 Uiso 1 1 calc R . .
C17 C -0.6804(3) 0.0297(3) 0.5452(3) 0.0675(17) Uani 1 1 d . . .
H17A H -0.7136 -0.0032 0.5489 0.081 Uiso 1 1 calc R . .
C18 C -0.6115(3) 0.0151(3) 0.5549(3) 0.0649(16) Uani 1 1 d . . .
H18A H -0.5966 -0.0267 0.5649 0.078 Uiso 1 1 calc R . .
C19 C -0.5657(2) 0.0670(2) 0.5488(2) 0.0466(12) Uani 1 1 d . . .
C20 C -0.4732(3) 0.1272(2) 0.5434(2) 0.0426(11) Uani 1 1 d . . .
C21 C -0.4028(2) 0.1507(2) 0.5474(2) 0.0448(11) Uani 1 1 d . . .
C22 C -0.3462(3) 0.1113(3) 0.5616(3) 0.0601(15) Uani 1 1 d . . .
H22A H -0.3511 0.0665 0.5678 0.072 Uiso 1 1 calc R . .
C23 C -0.2828(3) 0.1422(3) 0.5660(3) 0.0608(15) Uani 1 1 d . . .
C24 C -0.2744(3) 0.2088(3) 0.5584(2) 0.0562(14) Uani 1 1 d . . .
H24A H -0.2311 0.2288 0.5623 0.067 Uiso 1 1 calc R . .
C25 C -0.3334(3) 0.2447(2) 0.5445(2) 0.0469(12) Uani 1 1 d . . .
C26 C -0.3989(2) 0.2192(2) 0.5370(2) 0.0384(10) Uani 1 1 d . . .
C27 C -0.5047(2) 0.3066(2) 0.3683(2) 0.0424(12) Uani 1 1 d . A .
C28 C -0.5492(3) 0.3565(2) 0.3817(2) 0.0542(13) Uani 1 1 d . . .
H28A H -0.5730 0.3554 0.4159 0.065 Uiso 1 1 calc R . .
C29 C -0.5598(3) 0.4091(3) 0.3450(3) 0.0677(16) Uani 1 1 d . A .
H29A H -0.5901 0.4426 0.3551 0.081 Uiso 1 1 calc R . .
C30 C -0.5258(4) 0.4114(3) 0.2945(3) 0.0714(18) Uani 1 1 d . . .
C31 C -0.4810(4) 0.3614(3) 0.2803(3) 0.081(2) Uani 1 1 d . A .
H31A H -0.4571 0.3628 0.2461 0.097 Uiso 1 1 calc R . .
C32 C -0.4712(4) 0.3093(3) 0.3163(2) 0.0637(16) Uani 1 1 d . . .
H32A H -0.4417 0.2753 0.3057 0.076 Uiso 1 1 calc R A .
C34 C -0.4089(3) 0.2008(3) 0.3898(2) 0.0513(13) Uani 1 1 d . B .
C35 C -0.4094(3) 0.1546(3) 0.3474(2) 0.0632(15) Uani 1 1 d . . .
H35A H -0.4515 0.1410 0.3318 0.076 Uiso 1 1 calc R . .
C36 C -0.3465(4) 0.1281(3) 0.3280(3) 0.0771(19) Uani 1 1 d . B .
H36A H -0.3472 0.0967 0.2996 0.093 Uiso 1 1 calc R . .
C37 C -0.2839(4) 0.1478(4) 0.3501(3) 0.081(2) Uani 1 1 d . . .
C38 C -0.2832(3) 0.1950(4) 0.3901(3) 0.082(2) Uani 1 1 d . B .
H38A H -0.2408 0.2098 0.4044 0.099 Uiso 1 1 calc R . .
C39 C -0.3449(3) 0.2216(3) 0.4101(2) 0.0589(14) Uani 1 1 d . . .
H39A H -0.3434 0.2539 0.4377 0.071 Uiso 1 1 calc R B .
C41 C -0.5573(3) 0.1803(2) 0.3984(2) 0.0436(11) Uani 1 1 d . C .
C42 C -0.6216(3) 0.2006(2) 0.3782(2) 0.0530(13) Uani 1 1 d . . .
H42A H -0.6296 0.2448 0.3712 0.064 Uiso 1 1 calc R . .
C43 C -0.6744(3) 0.1550(3) 0.3683(3) 0.0657(16) Uani 1 1 d . C .
H43A H -0.7179 0.1692 0.3558 0.079 Uiso 1 1 calc R . .
C44 C -0.6626(3) 0.0899(3) 0.3767(3) 0.0678(17) Uani 1 1 d . . .
C45 C -0.5994(3) 0.0689(3) 0.3954(3) 0.0632(16) Uani 1 1 d . C .
H45A H -0.5913 0.0244 0.4002 0.076 Uiso 1 1 calc R . .
C46 C -0.5479(3) 0.1130(2) 0.4071(2) 0.0526(13) Uani 1 1 d . . .
H46A H -0.5055 0.0980 0.4211 0.063 Uiso 1 1 calc R C .
O6 O -0.2601(15) 0.2966(12) 0.2326(10) 0.282(14) Uani 0.60 1 d P . .
H6A H -0.2228 0.2876 0.2503 0.339 Uiso 0.60 1 d PR . .
C48 C -0.3277(12) 0.2685(10) 0.2081(7) 0.170(11) Uani 0.60 1 d P . .
H48A H -0.3596 0.2575 0.2378 0.254 Uiso 0.60 1 d PR . .
H48B H -0.3488 0.3004 0.1837 0.254 Uiso 0.60 1 d PR . .
H48C H -0.3167 0.2298 0.1868 0.254 Uiso 0.60 1 d PR . .
O7 O -0.2796(10) 0.3926(12) 0.2342(7) 0.301(10) Uani 0.70 1 d P . .
H7A H -0.2775 0.3658 0.2068 0.362 Uiso 0.70 1 d PR . .
H7B H -0.3054 0.4264 0.2319 0.362 Uiso 0.70 1 d PR . .
O8 O -0.2157(8) 0.3630(11) 0.2925(9) 0.420(12) Uani 1 1 d . . .
H8A H -0.1939 0.3339 0.3112 0.504 Uiso 1 1 d R . .
H8B H -0.2126 0.4030 0.3019 0.504 Uiso 1 1 d R . .
O3 O -0.5484(19) 0.466(2) 0.2586(15) 0.097(8) Uani 0.60 1 d P A 1
O4 O -0.2114(12) 0.1296(14) 0.3373(9) 0.078(6) Uani 0.45 1 d P B 1
O5 O -0.7096(9) 0.0383(12) 0.3721(11) 0.077(6) Uani 0.60 1 d P C 1
C33 C -0.5156(16) 0.4656(17) 0.2060(19) 0.097(10) Uani 0.60 1 d P A 1
H33A H -0.5316 0.5021 0.1839 0.146 Uiso 0.60 1 calc PR A 1
H33B H -0.5267 0.4255 0.1868 0.146 Uiso 0.60 1 calc PR A 1
H33C H -0.4660 0.4687 0.2110 0.146 Uiso 0.60 1 calc PR A 1
C40 C -0.2127(8) 0.0799(8) 0.2918(6) 0.137(6) Uani 0.70 1 d P B 1
H40A H -0.1658 0.0672 0.2826 0.205 Uiso 0.70 1 calc PR B 1
H40B H -0.2347 0.0981 0.2590 0.205 Uiso 0.70 1 calc PR B 1
H40C H -0.2384 0.0422 0.3042 0.205 Uiso 0.70 1 calc PR B 1
C47 C -0.7839(10) 0.0557(10) 0.3716(9) 0.107(6) Uani 0.75 1 d P C 1
H47A H -0.8114 0.0167 0.3683 0.161 Uiso 0.75 1 calc PR C 1
H47B H -0.7933 0.0841 0.3403 0.161 Uiso 0.75 1 calc PR C 1
H47C H -0.7955 0.0778 0.4061 0.161 Uiso 0.75 1 calc PR C 1
O3' O -0.526(2) 0.465(2) 0.2666(17) 0.075(8) Uani 0.40 1 d P A 2
O4' O -0.2312(13) 0.1171(16) 0.3280(13) 0.165(12) Uani 0.55 1 d P B 2
O5' O -0.723(2) 0.0504(19) 0.3594(18) 0.114(13) Uani 0.40 1 d P C 2
C33' C -0.481(3) 0.470(3) 0.208(3) 0.12(2) Uani 0.40 1 d P A 2
H33D H -0.4871 0.5131 0.1919 0.177 Uiso 0.40 1 calc PR A 2
H33E H -0.4980 0.4380 0.1816 0.177 Uiso 0.40 1 calc PR A 2
H33F H -0.4330 0.4626 0.2157 0.177 Uiso 0.40 1 calc PR A 2
C40' C -0.1648(16) 0.1397(15) 0.3239(15) 0.120(13) Uani 0.30 1 d P B 2
H40D H -0.1362 0.1074 0.3058 0.180 Uiso 0.30 1 calc PR B 2
H40E H -0.1469 0.1484 0.3609 0.180 Uiso 0.30 1 calc PR B 2
H40F H -0.1644 0.1793 0.3021 0.180 Uiso 0.30 1 calc PR B 2
C47' C -0.790(3) 0.075(3) 0.350(2) 0.081(14) Uani 0.25 1 d P C 2
H47D H -0.8205 0.0405 0.3392 0.121 Uiso 0.25 1 calc PR C 2
H47E H -0.7881 0.1077 0.3209 0.121 Uiso 0.25 1 calc PR C 2
H47F H -0.8067 0.0952 0.3843 0.121 Uiso 0.25 1 calc PR C 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
Ir C26 2.047(4) . ?
Ir N2 2.049(4) . ?
Ir C13 2.080(5) . ?
Ir N1 2.081(4) . ?
Ir P 2.4145(14) . ?
Ir Cl 2.4465(12) . ?
P C41 1.829(5) . ?
P C27 1.831(5) . ?
P C34 1.843(5) . ?
F1 C10 1.360(6) . ?
F2 C12 1.348(6) . ?
F3 C23 1.372(5) . ?
F4 C25 1.362(5) . ?
O1 C7 1.348(5) . ?
O1 C6 1.386(6) . ?
O2 C20 1.348(6) . ?
O2 C19 1.385(5) . ?
N1 C7 1.316(6) . ?
N1 C1 1.406(6) . ?
N2 C20 1.306(6) . ?
N2 C14 1.414(6) . ?
C1 C2 1.372(7) . ?
C1 C6 1.385(7) . ?
C2 C3 1.377(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.422(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.377(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.365(8) . ?
C5 H5A 0.9300 . ?
C7 C8 1.432(7) . ?
C8 C9 1.385(8) . ?
C8 C13 1.437(8) . ?
C9 C10 1.345(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.380(9) . ?
C11 C12 1.390(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.374(8) . ?
C14 C19 1.387(7) . ?
C14 C15 1.396(7) . ?
C15 C16 1.383(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.394(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.373(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.383(7) . ?
C18 H18A 0.9300 . ?
C20 C21 1.434(6) . ?
C21 C22 1.392(6) . ?
C21 C26 1.421(6) . ?
C22 C23 1.374(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.381(7) . ?
C24 C25 1.385(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.371(7) . ?
C27 C28 1.366(7) . ?
C27 C32 1.391(8) . ?
C28 C29 1.396(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.364(9) . ?
C29 H29A 0.9300 . ?
C30 O3' 1.28(5) . ?
C30 C31 1.377(10) . ?
C30 O3 1.48(3) . ?
C31 C32 1.378(8) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C34 C35 1.379(7) . ?
C34 C39 1.383(7) . ?
C35 C36 1.398(8) . ?
C35 H35A 0.9300 . ?
C36 C37 1.371(10) . ?
C36 H36A 0.9300 . ?
C37 O4' 1.30(3) . ?
C37 C38 1.351(9) . ?
C37 O4 1.47(3) . ?
C38 C39 1.386(8) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C41 C42 1.386(7) . ?
C41 C46 1.400(6) . ?
C42 C43 1.393(7) . ?
C42 H42A 0.9300 . ?
C43 C44 1.364(8) . ?
C43 H43A 0.9300 . ?
C44 C45 1.358(8) . ?
C44 O5 1.39(2) . ?
C44 O5' 1.47(4) . ?
C45 C46 1.365(7) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
O6 C48 1.53(3) . ?
O6 H6A 0.8500 . ?
C48 H48A 0.9601 . ?
C48 H48B 0.9601 . ?
C48 H48C 0.9600 . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8500 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8499 . ?
O3 C33 1.40(5) . ?
O4 C40 1.48(3) . ?
O5 C47 1.47(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
O3' C33' 1.64(7) . ?
O4' C40' 1.36(4) . ?
O5' C47' 1.39(7) . ?
C33' H33D 0.9600 . ?
C33' H33E 0.9600 . ?
C33' H33F 0.9600 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?
C47' H47D 0.9600 . ?
C47' H47E 0.9600 . ?
C47' H47F 0.9600 . ?

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
C26 Ir N2 79.42(17) . . ?
C26 Ir C13 89.23(19) . . ?
N2 Ir C13 92.4(2) . . ?
C26 Ir N1 96.53(17) . . ?
N2 Ir N1 171.52(16) . . ?
C13 Ir N1 80.07(19) . . ?
C26 Ir P 96.80(13) . . ?
N2 Ir P 88.52(12) . . ?
C13 Ir P 173.97(14) . . ?
N1 Ir P 99.40(11) . . ?
C26 Ir Cl 170.24(13) . . ?
N2 Ir Cl 94.08(12) . . ?
C13 Ir Cl 83.73(14) . . ?
N1 Ir Cl 88.93(11) . . ?
P Ir Cl 90.25(4) . . ?
C41 P C27 102.7(2) . . ?
C41 P C34 103.4(2) . . ?
C27 P C34 103.1(2) . . ?
C41 P Ir 110.69(16) . . ?
C27 P Ir 118.08(18) . . ?
C34 P Ir 116.94(18) . . ?
C7 O1 C6 104.3(4) . . ?
C20 O2 C19 104.5(4) . . ?
C7 N1 C1 105.3(4) . . ?
C7 N1 Ir 111.9(3) . . ?
C1 N1 Ir 142.9(3) . . ?
C20 N2 C14 105.5(4) . . ?
C20 N2 Ir 114.4(3) . . ?
C14 N2 Ir 140.1(3) . . ?
C2 C1 C6 119.1(5) . . ?
C2 C1 N1 133.8(5) . . ?
C6 C1 N1 107.1(4) . . ?
C1 C2 C3 118.1(5) . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 H2A 120.9 . . ?
C2 C3 C4 120.6(5) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
C6 C5 C4 114.6(6) . . ?
C6 C5 H5A 122.7 . . ?
C4 C5 H5A 122.7 . . ?
C5 C6 C1 125.6(6) . . ?
C5 C6 O1 125.7(5) . . ?
C1 C6 O1 108.7(4) . . ?
N1 C7 O1 114.6(4) . . ?
N1 C7 C8 122.6(4) . . ?
O1 C7 C8 122.7(5) . . ?
C9 C8 C7 124.2(5) . . ?
C9 C8 C13 124.2(5) . . ?
C7 C8 C13 111.5(5) . . ?
C10 C9 C8 117.6(6) . . ?
C10 C9 H9A 121.2 . . ?
C8 C9 H9A 121.2 . . ?
C9 C10 F1 119.6(6) . . ?
C9 C10 C11 122.2(6) . . ?
F1 C10 C11 118.2(6) . . ?
C10 C11 C12 118.7(6) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
F2 C12 C13 120.1(5) . . ?
F2 C12 C11 116.2(5) . . ?
C13 C12 C11 123.7(6) . . ?
C12 C13 C8 113.5(5) . . ?
C12 C13 Ir 133.1(4) . . ?
C8 C13 Ir 113.2(4) . . ?
C19 C14 C15 120.0(5) . . ?
C19 C14 N2 106.7(4) . . ?
C15 C14 N2 133.3(5) . . ?
C16 C15 C14 116.0(5) . . ?
C16 C15 H15A 122.0 . . ?
C14 C15 H15A 122.0 . . ?
C15 C16 C17 122.8(5) . . ?
C15 C16 H16A 118.6 . . ?
C17 C16 H16A 118.6 . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C19 115.2(5) . . ?
C17 C18 H18A 122.4 . . ?
C19 C18 H18A 122.4 . . ?
C18 C19 O2 127.1(4) . . ?
C18 C19 C14 124.3(5) . . ?
O2 C19 C14 108.6(4) . . ?
N2 C20 O2 114.7(4) . . ?
N2 C20 C21 120.1(4) . . ?
O2 C20 C21 125.1(4) . . ?
C22 C21 C26 124.8(4) . . ?
C22 C21 C20 123.7(4) . . ?
C26 C21 C20 111.5(4) . . ?
C23 C22 C21 116.2(4) . . ?
C23 C22 H22A 121.9 . . ?
C21 C22 H22A 121.9 . . ?
F3 C23 C22 119.0(5) . . ?
F3 C23 C24 117.9(5) . . ?
C22 C23 C24 123.1(5) . . ?
C23 C24 C25 117.2(5) . . ?
C23 C24 H24A 121.4 . . ?
C25 C24 H24A 121.4 . . ?
F4 C25 C26 119.8(4) . . ?
F4 C25 C24 114.9(4) . . ?
C26 C25 C24 125.3(5) . . ?
C25 C26 C21 113.5(4) . . ?
C25 C26 Ir 131.9(4) . . ?
C21 C26 Ir 114.6(3) . . ?
C28 C27 C32 117.6(5) . . ?
C28 C27 P 121.1(4) . . ?
C32 C27 P 121.3(4) . . ?
C27 C28 C29 121.3(5) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
C30 C29 C28 120.3(6) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
O3' C30 C29 119(2) . . ?
O3' C30 C31 121(2) . . ?
C29 C30 C31 119.2(6) . . ?
O3' C30 O3 18(3) . . ?
C29 C30 O3 113.2(17) . . ?
C31 C30 O3 127.4(17) . . ?
C30 C31 C32 120.3(6) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C31 C32 C27 121.3(6) . . ?
C31 C32 H32A 119.4 . . ?
C27 C32 H32A 119.4 . . ?
C35 C34 C39 118.1(5) . . ?
C35 C34 P 122.8(5) . . ?
C39 C34 P 119.0(4) . . ?
C34 C35 C36 119.8(6) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C37 C36 C35 121.0(6) . . ?
C37 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
O4' C37 C38 128.4(14) . . ?
O4' C37 C36 112.5(14) . . ?
C38 C37 C36 119.1(6) . . ?
O4' C37 O4 20(2) . . ?
C38 C37 O4 108.4(12) . . ?
C36 C37 O4 132.4(12) . . ?
C37 C38 C39 120.7(7) . . ?
C37 C38 H38A 119.6 . . ?
C39 C38 H38A 119.6 . . ?
C34 C39 C38 121.1(6) . . ?
C34 C39 H39A 119.4 . . ?
C38 C39 H39A 119.4 . . ?
C42 C41 C46 117.3(5) . . ?
C42 C41 P 121.7(4) . . ?
C46 C41 P 120.9(4) . . ?
C41 C42 C43 120.3(5) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 H42A 119.8 . . ?
C44 C43 C42 120.3(6) . . ?
C44 C43 H43A 119.8 . . ?
C42 C43 H43A 119.8 . . ?
C45 C44 C43 120.2(5) . . ?
C45 C44 O5 111.4(10) . . ?
C43 C44 O5 128.3(10) . . ?
C45 C44 O5' 128.4(15) . . ?
C43 C44 O5' 111.3(15) . . ?
O5 C44 O5' 18(2) . . ?
C44 C45 C46 120.2(5) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C45 C46 C41 121.6(5) . . ?
C45 C46 H46A 119.2 . . ?
C41 C46 H46A 119.2 . . ?
C48 O6 H6A 144.9 . . ?
O6 C48 H48A 110.4 . . ?
O6 C48 H48B 109.2 . . ?
H48A C48 H48B 109.5 . . ?
O6 C48 H48C 108.8 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H7A O7 H7B 120.0 . . ?
H8A O8 H8B 120.0 . . ?
C33 O3 C30 112(3) . . ?
C37 O4 C40 107.9(16) . . ?
C44 O5 C47 116.5(19) . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C47 H47A 109.5 . . ?
O5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C30 O3' C33' 119(4) . . ?
C37 O4' C40' 126(3) . . ?
C47' O5' C44 124(4) . . ?
O3' C33' H33D 109.5 . . ?
O3' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
O3' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
O4' C40' H40D 109.5 . . ?
O4' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
O4' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
O5' C47' H47D 109.5 . . ?
O5' C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
O5' C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.142


####################################################################### 
# 
# 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_12670_0m_tw
_database_code_depnum_ccdc_archive 'CCDC 2298519'
loop_
_audit_author_name
_audit_author_address
' Jhy-Der Chen'
;National Pingtung University
Taiwan
;
_audit_update_record             
;
2023-09-30 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H41 Cl5 Ir N2 O5 P'
_chemical_formula_weight         1138.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.34(2)
_cell_length_b                   12.49(2)
_cell_length_c                   16.46(4)
_cell_angle_alpha                86.17(5)
_cell_angle_beta                 69.00(5)
_cell_angle_gamma                88.19(5)
_cell_volume                     2364(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9338
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.16

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.189
_shelx_estimated_absorpt_T_min   0.185
_shelx_estimated_absorpt_T_max   0.568
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.3092
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9296
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.327
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9296
_reflns_number_gt                7178
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+8.1232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9296
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.51104(3) 0.73626(2) 0.72046(2) 0.03656(10) Uani 1 1 d . . . . .
Cl1 Cl 0.56095(17) 0.55128(14) 0.75692(12) 0.0442(4) Uani 1 1 d . . . . .
P1 P 0.31497(15) 0.70383(14) 0.82203(11) 0.0322(4) Uani 1 1 d . . . . .
O1 O 0.5651(5) 0.9519(4) 0.8824(3) 0.0492(13) Uani 1 1 d . . . . .
O2 O 0.5915(5) 0.6509(4) 0.4673(3) 0.0514(14) Uani 1 1 d . . . . .
O3 O -0.0817(7) 0.9722(9) 0.7878(6) 0.119(3) Uani 1 1 d . . . . .
O4 O 0.1251(5) 0.2567(5) 0.8572(4) 0.0652(17) Uani 1 1 d . . . . .
O5 O 0.3272(6) 0.7889(4) 1.1750(3) 0.0590(16) Uani 1 1 d . . . . .
N1 N 0.5561(4) 0.8024(5) 0.8176(4) 0.0338(13) Uani 1 1 d . . . . .
N2 N 0.4954(5) 0.6897(5) 0.6055(3) 0.0360(13) Uani 1 1 d . . . . .
C1 C 0.4820(7) 0.8949(6) 0.6936(4) 0.0416(12) Uani 1 1 d . . . . .
C2 C 0.4478(7) 0.9425(6) 0.6282(4) 0.0416(12) Uani 1 1 d . . . . .
H2A H 0.437896 0.900930 0.586598 0.050 Uiso 1 1 calc R U . . .
C3 C 0.4283(8) 1.0527(7) 0.6249(6) 0.059(2) Uani 1 1 d . . . . .
H3A H 0.405701 1.084195 0.580592 0.071 Uiso 1 1 calc R U . . .
C4 C 0.4419(9) 1.1172(7) 0.6866(6) 0.064(3) Uani 1 1 d . . . . .
H4A H 0.426029 1.190331 0.684000 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4785(8) 1.0735(6) 0.7509(5) 0.058(2) Uani 1 1 d . . . . .
H5A H 0.488563 1.116498 0.791591 0.069 Uiso 1 1 calc R U . . .
C6 C 0.5005(7) 0.9622(6) 0.7544(5) 0.0426(18) Uani 1 1 d . . . . .
C7 C 0.5393(6) 0.9057(6) 0.8178(4) 0.0392(17) Uani 1 1 d . . . . .
C8 C 0.5984(6) 0.7737(6) 0.8840(4) 0.0366(16) Uani 1 1 d . . . . .
C9 C 0.6335(7) 0.6772(7) 0.9122(6) 0.053(2) Uani 1 1 d . . . . .
H9A H 0.632710 0.614114 0.885432 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6704(8) 0.6785(7) 0.9833(6) 0.064(3) Uani 1 1 d . . . . .
H10A H 0.696998 0.614881 1.002643 0.077 Uiso 1 1 calc R U . . .
C11 C 0.6689(8) 0.7710(8) 1.0258(6) 0.065(3) Uani 1 1 d . . . . .
H11A H 0.691193 0.767524 1.074279 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6348(8) 0.8684(7) 0.9973(5) 0.058(2) Uani 1 1 d . . . . .
H12A H 0.633733 0.931548 1.024473 0.069 Uiso 1 1 calc R U . . .
C13 C 0.6022(7) 0.8652(6) 0.9250(5) 0.0446(18) Uani 1 1 d . . . . .
C14 C 0.6829(7) 0.7521(6) 0.6363(5) 0.0425(18) Uani 1 1 d . . . . .
C15 C 0.7790(7) 0.7845(8) 0.6565(6) 0.063(2) Uani 1 1 d . . . . .
H15A H 0.769224 0.805181 0.711949 0.075 Uiso 1 1 calc R U . . .
C16 C 0.8868(8) 0.7846(10) 0.5920(8) 0.086(4) Uani 1 1 d . . . . .
H16A H 0.949146 0.811745 0.602994 0.103 Uiso 1 1 calc R U . . .
C17 C 0.9056(9) 0.7458(11) 0.5118(8) 0.098(4) Uani 1 1 d . . . . .
H17A H 0.980382 0.743156 0.470595 0.118 Uiso 1 1 calc R U . . .
C18 C 0.8118(8) 0.7105(9) 0.4927(6) 0.076(3) Uani 1 1 d . . . . .
H18A H 0.822958 0.685375 0.438317 0.092 Uiso 1 1 calc R U . . .
C19 C 0.7032(7) 0.7136(7) 0.5553(5) 0.052(2) Uani 1 1 d . . . . .
C20 C 0.5976(6) 0.6821(6) 0.5427(4) 0.0414(17) Uani 1 1 d . . . . .
C21 C 0.4137(6) 0.6636(5) 0.5679(4) 0.0339(15) Uani 1 1 d . . . . .
C22 C 0.2950(7) 0.6601(7) 0.5995(5) 0.054(2) Uani 1 1 d . . . . .
H22A H 0.251869 0.679991 0.655441 0.064 Uiso 1 1 calc R U . . .
C23 C 0.2409(8) 0.6253(8) 0.5441(6) 0.065(3) Uani 1 1 d . . . . .
H23A H 0.160358 0.621846 0.564120 0.078 Uiso 1 1 calc R U . . .
C24 C 0.3049(10) 0.5957(8) 0.4600(6) 0.068(3) Uani 1 1 d . . . . .
H24A H 0.266628 0.572422 0.425040 0.081 Uiso 1 1 calc R U . . .
C25 C 0.4227(9) 0.6005(6) 0.4284(5) 0.054(2) Uani 1 1 d . . . . .
H25A H 0.466234 0.580793 0.372501 0.065 Uiso 1 1 calc R U . . .
C26 C 0.4753(7) 0.6361(6) 0.4833(5) 0.0426(18) Uani 1 1 d . . . . .
C27 C 0.1929(6) 0.7858(6) 0.8114(4) 0.0399(17) Uani 1 1 d . . . . .
C28 C 0.2064(8) 0.8969(7) 0.7964(5) 0.053(2) Uani 1 1 d . . . . .
H28A H 0.275983 0.927845 0.791905 0.064 Uiso 1 1 calc R U . . .
C29 C 0.1172(9) 0.9616(8) 0.7881(6) 0.069(3) Uani 1 1 d . . . . .
H29A H 0.127413 1.035342 0.777668 0.083 Uiso 1 1 calc R U . . .
C30 C 0.0118(10) 0.9161(11) 0.7953(6) 0.079(3) Uani 1 1 d . . . . .
C31 C -0.0631(13) 1.0810(14) 0.7537(9) 0.151(8) Uani 1 1 d . . . . .
H31A H -0.134472 1.111498 0.751648 0.227 Uiso 1 1 calc R U . . .
H31B H -0.036757 1.121295 0.790666 0.227 Uiso 1 1 calc R U . . .
H31C H -0.005572 1.083279 0.696041 0.227 Uiso 1 1 calc R U . . .
C32 C -0.0037(8) 0.8068(11) 0.8113(6) 0.079(3) Uani 1 1 d . . . . .
H32A H -0.074182 0.776893 0.816611 0.094 Uiso 1 1 calc R U . . .
C33 C 0.0854(7) 0.7410(8) 0.8194(5) 0.059(2) Uani 1 1 d . . . . .
H33A H 0.074254 0.667403 0.830199 0.071 Uiso 1 1 calc R U . . .
C34 C 0.2578(6) 0.5665(6) 0.8354(4) 0.0362(16) Uani 1 1 d . . . . .
C35 C 0.1726(6) 0.5284(6) 0.9131(4) 0.0390(17) Uani 1 1 d . . . . .
H35A H 0.146182 0.572539 0.959745 0.047 Uiso 1 1 calc R U . . .
C36 C 0.1260(6) 0.4253(6) 0.9227(5) 0.0446(18) Uani 1 1 d . . . . .
H36A H 0.070140 0.401466 0.975342 0.054 Uiso 1 1 calc R U . . .
C37 C 0.1634(7) 0.3594(6) 0.8535(5) 0.0467(19) Uani 1 1 d . . . . .
C38 C 0.0363(11) 0.2166(9) 0.9351(8) 0.104(5) Uani 1 1 d . . . . .
H38A H 0.018221 0.144311 0.928434 0.156 Uiso 1 1 calc R U . . .
H38B H 0.062911 0.217829 0.983156 0.156 Uiso 1 1 calc R U . . .
H38C H -0.031946 0.260861 0.946182 0.156 Uiso 1 1 calc R U . . .
C39 C 0.2472(7) 0.3963(6) 0.7760(5) 0.0473(19) Uani 1 1 d . . . . .
H39A H 0.272170 0.352726 0.728968 0.057 Uiso 1 1 calc R U . . .
C40 C 0.2945(6) 0.4980(6) 0.7678(4) 0.0409(17) Uani 1 1 d . . . . .
H40A H 0.352077 0.520446 0.715588 0.049 Uiso 1 1 calc R U . . .
C41 C 0.3106(5) 0.7262(5) 0.9331(4) 0.0323(15) Uani 1 1 d . . . . .
C42 C 0.2761(7) 0.8246(6) 0.9711(4) 0.0403(17) Uani 1 1 d . . . . .
H42A H 0.248479 0.878905 0.941905 0.048 Uiso 1 1 calc R U . . .
C43 C 0.2823(7) 0.8422(6) 1.0513(5) 0.0461(19) Uani 1 1 d . . . . .
H43A H 0.258526 0.907986 1.075407 0.055 Uiso 1 1 calc R U . . .
C44 C 0.3235(7) 0.7635(6) 1.0962(4) 0.0428(18) Uani 1 1 d . . . . .
C45 C 0.3597(7) 0.6660(5) 1.0594(5) 0.0403(17) Uani 1 1 d . . . . .
H45A H 0.387942 0.612071 1.088418 0.048 Uiso 1 1 calc R U . . .
C46 C 0.3534(6) 0.6497(6) 0.9785(5) 0.0387(16) Uani 1 1 d . . . . .
H46A H 0.379055 0.584448 0.953897 0.046 Uiso 1 1 calc R U . . .
C47 C 0.3606(10) 0.7064(7) 1.2258(6) 0.072(3) Uani 1 1 d . . . . .
H47A H 0.359728 0.734463 1.278953 0.107 Uiso 1 1 calc R U . . .
H47B H 0.307153 0.647962 1.239266 0.107 Uiso 1 1 calc R U . . .
H47C H 0.437353 0.681365 1.193433 0.107 Uiso 1 1 calc R U . . .
C48 C 0.2499(17) 0.9520(16) 0.4606(9) 0.175(9) Uani 1 1 d . . . . .
H48A H 0.257396 1.026993 0.440086 0.210 Uiso 1 1 calc R U . . .
H48B H 0.327662 0.924154 0.450214 0.210 Uiso 1 1 calc R U . . .
Cl2 Cl 0.1969(5) 0.8900(5) 0.4010(3) 0.196(3) Uani 1 1 d . . . . .
Cl3 Cl 0.1779(4) 0.9466(4) 0.5697(2) 0.1396(15) Uani 1 1 d . . . . .
C49 C 1.1155(13) 0.4654(14) 0.2770(11) 0.140(6) Uani 1 1 d . . . . .
H49A H 1.198440 0.460076 0.264357 0.168 Uiso 1 1 calc R U . . .
H49B H 1.083818 0.393963 0.295092 0.168 Uiso 1 1 calc R U . . .
Cl4 Cl 1.0567(5) 0.5453(7) 0.3624(5) 0.246(4) Uani 1 1 d . . . . .
Cl5 Cl 1.0936(5) 0.5062(5) 0.1840(4) 0.184(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
Ir C1 2.050(8) . ?
Ir C14 2.084(9) . ?
Ir N2 2.091(7) . ?
Ir N1 2.095(6) . ?
Ir P1 2.427(4) . ?
Ir Cl1 2.463(4) . ?
P1 C34 1.844(8) . ?
P1 C27 1.848(8) . ?
P1 C41 1.850(8) . ?
O1 C7 1.379(9) . ?
O1 C13 1.404(9) . ?
O2 C20 1.354(9) . ?
O2 C26 1.379(10) . ?
O3 C30 1.370(11) . ?
O3 C31 1.427(18) . ?
O4 C37 1.371(10) . ?
O4 C38 1.428(11) . ?
O5 C44 1.373(9) . ?
O5 C47 1.427(10) . ?
N1 C7 1.300(9) . ?
N1 C8 1.394(9) . ?
N2 C20 1.319(9) . ?
N2 C21 1.415(9) . ?
C1 C2 1.384(11) . ?
C1 C6 1.431(10) . ?
C2 C3 1.391(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.396(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.367(12) . ?
C4 H4A 0.9300 . ?
C5 C6 1.409(11) . ?
C5 H5A 0.9300 . ?
C6 C7 1.434(10) . ?
C8 C13 1.375(10) . ?
C8 C9 1.376(11) . ?
C9 C10 1.400(12) . ?
C9 H9A 0.9300 . ?
C10 C11 1.388(13) . ?
C10 H10A 0.9300 . ?
C11 C12 1.382(12) . ?
C11 H11A 0.9300 . ?
C12 C13 1.389(11) . ?
C12 H12A 0.9300 . ?
C14 C19 1.383(11) . ?
C14 C15 1.418(11) . ?
C15 C16 1.373(13) . ?
C15 H15A 0.9300 . ?
C16 C17 1.375(15) . ?
C16 H16A 0.9300 . ?
C17 C18 1.395(15) . ?
C17 H17A 0.9300 . ?
C18 C19 1.369(11) . ?
C18 H18A 0.9300 . ?
C19 C20 1.460(11) . ?
C21 C22 1.368(11) . ?
C21 C26 1.388(10) . ?
C22 C23 1.404(11) . ?
C22 H22A 0.9300 . ?
C23 C24 1.395(13) . ?
C23 H23A 0.9300 . ?
C24 C25 1.359(13) . ?
C24 H24A 0.9300 . ?
C25 C26 1.388(11) . ?
C25 H25A 0.9300 . ?
C27 C28 1.398(11) . ?
C27 C33 1.415(12) . ?
C28 C29 1.385(11) . ?
C28 H28A 0.9300 . ?
C29 C30 1.398(16) . ?
C29 H29A 0.9300 . ?
C30 C32 1.379(16) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.392(12) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C40 1.385(10) . ?
C34 C35 1.399(10) . ?
C35 C36 1.403(11) . ?
C35 H35A 0.9300 . ?
C36 C37 1.383(11) . ?
C36 H36A 0.9300 . ?
C37 C39 1.384(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.393(11) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C46 1.380(9) . ?
C41 C42 1.400(9) . ?
C42 C43 1.382(10) . ?
C42 H42A 0.9300 . ?
C43 C44 1.383(10) . ?
C43 H43A 0.9300 . ?
C44 C45 1.386(10) . ?
C45 C46 1.390(10) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 Cl2 1.608(16) . ?
C48 Cl3 1.692(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 Cl5 1.692(17) . ?
C49 Cl4 1.705(17) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?

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
C1 Ir C14 89.6(3) . . ?
C1 Ir N2 92.8(3) . . ?
C14 Ir N2 80.2(3) . . ?
C1 Ir N1 81.3(3) . . ?
C14 Ir N1 89.1(3) . . ?
N2 Ir N1 167.8(2) . . ?
C1 Ir P1 94.8(2) . . ?
C14 Ir P1 175.5(2) . . ?
N2 Ir P1 100.2(2) . . ?
N1 Ir P1 90.9(2) . . ?
C1 Ir Cl1 174.6(2) . . ?
C14 Ir Cl1 87.3(2) . . ?
N2 Ir Cl1 91.10(19) . . ?
N1 Ir Cl1 94.14(19) . . ?
P1 Ir Cl1 88.17(11) . . ?
C34 P1 C27 102.0(4) . . ?
C34 P1 C41 102.1(3) . . ?
C27 P1 C41 104.1(3) . . ?
C34 P1 Ir 118.0(2) . . ?
C27 P1 Ir 120.1(3) . . ?
C41 P1 Ir 108.4(2) . . ?
C7 O1 C13 104.0(6) . . ?
C20 O2 C26 105.9(5) . . ?
C30 O3 C31 117.3(11) . . ?
C37 O4 C38 118.6(7) . . ?
C44 O5 C47 117.8(6) . . ?
C7 N1 C8 106.9(6) . . ?
C7 N1 Ir 111.4(5) . . ?
C8 N1 Ir 141.6(5) . . ?
C20 N2 C21 105.3(6) . . ?
C20 N2 Ir 111.6(5) . . ?
C21 N2 Ir 143.2(4) . . ?
C2 C1 C6 118.4(7) . . ?
C2 C1 Ir 129.8(5) . . ?
C6 C1 Ir 111.8(5) . . ?
C1 C2 C3 119.8(7) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C2 C3 C4 121.5(8) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C5 C4 C3 120.5(8) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 118.8(8) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
C5 C6 C1 121.0(7) . . ?
C5 C6 C7 124.9(7) . . ?
C1 C6 C7 114.1(7) . . ?
N1 C7 O1 113.2(6) . . ?
N1 C7 C6 121.2(7) . . ?
O1 C7 C6 125.6(7) . . ?
C13 C8 C9 119.6(7) . . ?
C13 C8 N1 107.7(6) . . ?
C9 C8 N1 132.6(7) . . ?
C8 C9 C10 116.8(8) . . ?
C8 C9 H9A 121.6 . . ?
C10 C9 H9A 121.6 . . ?
C11 C10 C9 122.5(8) . . ?
C11 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
C12 C11 C10 120.9(8) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 115.2(8) . . ?
C11 C12 H12A 122.4 . . ?
C13 C12 H12A 122.4 . . ?
C8 C13 C12 124.9(7) . . ?
C8 C13 O1 108.1(6) . . ?
C12 C13 O1 127.0(7) . . ?
C19 C14 C15 118.7(7) . . ?
C19 C14 Ir 113.3(6) . . ?
C15 C14 Ir 127.5(6) . . ?
C16 C15 C14 118.2(9) . . ?
C16 C15 H15A 120.9 . . ?
C14 C15 H15A 120.9 . . ?
C15 C16 C17 122.2(9) . . ?
C15 C16 H16A 118.9 . . ?
C17 C16 H16A 118.9 . . ?
C16 C17 C18 119.5(9) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C19 C18 C17 118.9(9) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C18 C19 C14 122.3(8) . . ?
C18 C19 C20 124.3(8) . . ?
C14 C19 C20 113.4(7) . . ?
N2 C20 O2 113.5(7) . . ?
N2 C20 C19 120.8(7) . . ?
O2 C20 C19 125.5(6) . . ?
C22 C21 C26 119.8(7) . . ?
C22 C21 N2 132.7(6) . . ?
C26 C21 N2 107.5(6) . . ?
C21 C22 C23 117.5(7) . . ?
C21 C22 H22A 121.3 . . ?
C23 C22 H22A 121.3 . . ?
C24 C23 C22 121.6(9) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
C25 C24 C23 120.7(8) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 117.2(8) . . ?
C24 C25 H25A 121.4 . . ?
C26 C25 H25A 121.4 . . ?
O2 C26 C21 107.8(6) . . ?
O2 C26 C25 129.0(7) . . ?
C21 C26 C25 123.1(8) . . ?
C28 C27 C33 118.5(8) . . ?
C28 C27 P1 118.8(6) . . ?
C33 C27 P1 122.8(6) . . ?
C29 C28 C27 120.8(9) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C28 C29 C30 120.2(10) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
O3 C30 C32 115.0(12) . . ?
O3 C30 C29 125.0(12) . . ?
C32 C30 C29 120.0(9) . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 C33 120.4(10) . . ?
C30 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C32 C33 C27 120.3(10) . . ?
C32 C33 H33A 119.9 . . ?
C27 C33 H33A 119.9 . . ?
C40 C34 C35 117.1(7) . . ?
C40 C34 P1 121.4(5) . . ?
C35 C34 P1 121.5(5) . . ?
C34 C35 C36 121.8(7) . . ?
C34 C35 H35A 119.1 . . ?
C36 C35 H35A 119.1 . . ?
C37 C36 C35 119.7(7) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
O4 C37 C36 124.0(7) . . ?
O4 C37 C39 116.8(7) . . ?
C36 C37 C39 119.2(7) . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 C40 120.6(7) . . ?
C37 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
C34 C40 C39 121.6(7) . . ?
C34 C40 H40A 119.2 . . ?
C39 C40 H40A 119.2 . . ?
C46 C41 C42 116.9(6) . . ?
C46 C41 P1 120.8(5) . . ?
C42 C41 P1 122.0(5) . . ?
C43 C42 C41 120.9(7) . . ?
C43 C42 H42A 119.6 . . ?
C41 C42 H42A 119.6 . . ?
C42 C43 C44 121.1(7) . . ?
C42 C43 H43A 119.4 . . ?
C44 C43 H43A 119.4 . . ?
O5 C44 C43 116.7(7) . . ?
O5 C44 C45 124.3(7) . . ?
C43 C44 C45 119.0(7) . . ?
C44 C45 C46 119.2(7) . . ?
C44 C45 H45A 120.4 . . ?
C46 C45 H45A 120.4 . . ?
C41 C46 C45 122.9(7) . . ?
C41 C46 H46A 118.6 . . ?
C45 C46 H46A 118.6 . . ?
O5 C47 H47A 109.5 . . ?
O5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl2 C48 Cl3 118.6(10) . . ?
Cl2 C48 H48A 107.7 . . ?
Cl3 C48 H48A 107.7 . . ?
Cl2 C48 H48B 107.7 . . ?
Cl3 C48 H48B 107.7 . . ?
H48A C48 H48B 107.1 . . ?
Cl5 C49 Cl4 115.9(10) . . ?
Cl5 C49 H49A 108.3 . . ?
Cl4 C49 H49A 108.3 . . ?
Cl5 C49 H49B 108.3 . . ?
Cl4 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.3(11) . . . . ?
Ir C1 C2 C3 177.1(6) . . . . ?
C1 C2 C3 C4 -0.3(13) . . . . ?
C2 C3 C4 C5 2.0(15) . . . . ?
C3 C4 C5 C6 -0.9(14) . . . . ?
C4 C5 C6 C1 -1.8(13) . . . . ?
C4 C5 C6 C7 179.8(8) . . . . ?
C2 C1 C6 C5 3.4(12) . . . . ?
Ir C1 C6 C5 -176.1(6) . . . . ?
C2 C1 C6 C7 -178.1(7) . . . . ?
Ir C1 C6 C7 2.4(8) . . . . ?
C8 N1 C7 O1 -1.4(8) . . . . ?
Ir N1 C7 O1 178.4(4) . . . . ?
C8 N1 C7 C6 177.2(7) . . . . ?
Ir N1 C7 C6 -3.0(9) . . . . ?
C13 O1 C7 N1 0.4(8) . . . . ?
C13 O1 C7 C6 -178.1(7) . . . . ?
C5 C6 C7 N1 178.9(8) . . . . ?
C1 C6 C7 N1 0.4(11) . . . . ?
C5 C6 C7 O1 -2.7(13) . . . . ?
C1 C6 C7 O1 178.9(7) . . . . ?
C7 N1 C8 C13 1.9(8) . . . . ?
Ir N1 C8 C13 -177.8(6) . . . . ?
C7 N1 C8 C9 -178.3(8) . . . . ?
Ir N1 C8 C9 2.0(14) . . . . ?
C13 C8 C9 C10 0.7(12) . . . . ?
N1 C8 C9 C10 -179.2(8) . . . . ?
C8 C9 C10 C11 2.0(14) . . . . ?
C9 C10 C11 C12 -2.7(16) . . . . ?
C10 C11 C12 C13 0.6(14) . . . . ?
C9 C8 C13 C12 -2.9(13) . . . . ?
N1 C8 C13 C12 176.9(8) . . . . ?
C9 C8 C13 O1 178.5(7) . . . . ?
N1 C8 C13 O1 -1.6(8) . . . . ?
C11 C12 C13 C8 2.3(14) . . . . ?
C11 C12 C13 O1 -179.4(8) . . . . ?
C7 O1 C13 C8 0.8(8) . . . . ?
C7 O1 C13 C12 -177.7(8) . . . . ?
C19 C14 C15 C16 5.3(14) . . . . ?
Ir C14 C15 C16 176.8(8) . . . . ?
C14 C15 C16 C17 -5.7(18) . . . . ?
C15 C16 C17 C18 4(2) . . . . ?
C16 C17 C18 C19 -1.2(19) . . . . ?
C17 C18 C19 C14 1.1(16) . . . . ?
C17 C18 C19 C20 178.1(10) . . . . ?
C15 C14 C19 C18 -3.1(14) . . . . ?
Ir C14 C19 C18 -175.8(8) . . . . ?
C15 C14 C19 C20 179.5(8) . . . . ?
Ir C14 C19 C20 6.9(9) . . . . ?
C21 N2 C20 O2 -1.5(8) . . . . ?
Ir N2 C20 O2 179.3(5) . . . . ?
C21 N2 C20 C19 174.1(7) . . . . ?
Ir N2 C20 C19 -5.2(9) . . . . ?
C26 O2 C20 N2 -0.6(8) . . . . ?
C26 O2 C20 C19 -175.9(8) . . . . ?
C18 C19 C20 N2 -178.4(9) . . . . ?
C14 C19 C20 N2 -1.1(11) . . . . ?
C18 C19 C20 O2 -3.4(14) . . . . ?
C14 C19 C20 O2 173.9(7) . . . . ?
C20 N2 C21 C22 -178.1(8) . . . . ?
Ir N2 C21 C22 0.7(14) . . . . ?
C20 N2 C21 C26 3.0(8) . . . . ?
Ir N2 C21 C26 -178.2(6) . . . . ?
C26 C21 C22 C23 1.7(12) . . . . ?
N2 C21 C22 C23 -177.1(8) . . . . ?
C21 C22 C23 C24 -0.3(14) . . . . ?
C22 C23 C24 C25 -0.5(15) . . . . ?
C23 C24 C25 C26 -0.2(14) . . . . ?
C20 O2 C26 C21 2.5(8) . . . . ?
C20 O2 C26 C25 -177.4(8) . . . . ?
C22 C21 C26 O2 177.5(7) . . . . ?
N2 C21 C26 O2 -3.4(8) . . . . ?
C22 C21 C26 C25 -2.6(12) . . . . ?
N2 C21 C26 C25 176.5(7) . . . . ?
C24 C25 C26 O2 -178.4(8) . . . . ?
C24 C25 C26 C21 1.7(12) . . . . ?
C34 P1 C27 C28 -177.4(5) . . . . ?
C41 P1 C27 C28 76.7(6) . . . . ?
Ir P1 C27 C28 -44.7(6) . . . . ?
C34 P1 C27 C33 3.8(7) . . . . ?
C41 P1 C27 C33 -102.1(6) . . . . ?
Ir P1 C27 C33 136.5(5) . . . . ?
C33 C27 C28 C29 -1.1(11) . . . . ?
P1 C27 C28 C29 -179.9(6) . . . . ?
C27 C28 C29 C30 0.5(13) . . . . ?
C31 O3 C30 C32 -167.4(10) . . . . ?
C31 O3 C30 C29 12.7(15) . . . . ?
C28 C29 C30 O3 -179.7(9) . . . . ?
C28 C29 C30 C32 0.4(14) . . . . ?
O3 C30 C32 C33 179.4(8) . . . . ?
C29 C30 C32 C33 -0.6(15) . . . . ?
C30 C32 C33 C27 0.0(14) . . . . ?
C28 C27 C33 C32 0.9(11) . . . . ?
P1 C27 C33 C32 179.6(6) . . . . ?
C27 P1 C34 C40 104.2(6) . . . . ?
C41 P1 C34 C40 -148.4(6) . . . . ?
Ir P1 C34 C40 -29.8(7) . . . . ?
C27 P1 C34 C35 -73.5(6) . . . . ?
C41 P1 C34 C35 33.9(7) . . . . ?
Ir P1 C34 C35 152.6(5) . . . . ?
C40 C34 C35 C36 0.0(11) . . . . ?
P1 C34 C35 C36 177.8(6) . . . . ?
C34 C35 C36 C37 -0.9(11) . . . . ?
C38 O4 C37 C36 3.8(13) . . . . ?
C38 O4 C37 C39 -178.3(9) . . . . ?
C35 C36 C37 O4 178.4(7) . . . . ?
C35 C36 C37 C39 0.5(12) . . . . ?
O4 C37 C39 C40 -177.3(7) . . . . ?
C36 C37 C39 C40 0.7(12) . . . . ?
C35 C34 C40 C39 1.2(11) . . . . ?
P1 C34 C40 C39 -176.6(6) . . . . ?
C37 C39 C40 C34 -1.6(12) . . . . ?
C34 P1 C41 C46 47.3(7) . . . . ?
C27 P1 C41 C46 153.2(6) . . . . ?
Ir P1 C41 C46 -77.9(6) . . . . ?
C34 P1 C41 C42 -139.6(6) . . . . ?
C27 P1 C41 C42 -33.7(7) . . . . ?
Ir P1 C41 C42 95.2(6) . . . . ?
C46 C41 C42 C43 -1.5(11) . . . . ?
P1 C41 C42 C43 -174.8(6) . . . . ?
C41 C42 C43 C44 0.3(12) . . . . ?
C47 O5 C44 C43 175.2(8) . . . . ?
C47 O5 C44 C45 -6.0(12) . . . . ?
C42 C43 C44 O5 179.5(7) . . . . ?
C42 C43 C44 C45 0.6(12) . . . . ?
O5 C44 C45 C46 -179.1(7) . . . . ?
C43 C44 C45 C46 -0.3(12) . . . . ?
C42 C41 C46 C45 1.9(11) . . . . ?
P1 C41 C46 C45 175.2(6) . . . . ?
C44 C45 C46 C41 -1.0(12) . . . . ?

_refine_diff_density_max         3.449
_refine_diff_density_min         -1.869
_refine_diff_density_rms         0.166

####################################################################### 
# 
# 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_12677_0m
_database_code_depnum_ccdc_archive 'CCDC 2298518'
loop_
_audit_author_name
_audit_author_address
' Jhy-Der Chen'
;National Pingtung University
Taiwan
;
_audit_update_record             
;
2023-09-30 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H32 Cl5 F3 Ir N2 P'
_chemical_formula_weight         1022.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

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

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

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

_cell_length_a                   11.250(13)
_cell_length_b                   13.317(16)
_cell_length_c                   14.035(17)
_cell_angle_alpha                84.55(3)
_cell_angle_beta                 74.18(3)
_cell_angle_gamma                83.10(3)
_cell_volume                     2004(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5736
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.50

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.752
_shelx_estimated_absorpt_T_min   0.521
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5467
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40353
_diffrn_reflns_av_unetI/netI     0.1708
_diffrn_reflns_av_R_equivalents  0.1774
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.511
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7871
_reflns_number_gt                4841
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0209P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7871
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.72495(3) 0.73035(3) 0.87087(2) 0.02777(11) Uani 1 1 d . . . . .
Cl1 Cl 0.50267(17) 0.76436(15) 0.86771(14) 0.0388(5) Uani 1 1 d . . . . .
P P 0.7921(2) 0.77237(16) 0.69412(15) 0.0337(6) Uani 1 1 d . . . . .
F1 F 0.4696(6) 0.6998(5) 0.4418(4) 0.107(2) Uani 1 1 d . . . . .
F2 F 0.8192(8) 1.2165(4) 0.6362(5) 0.160(3) Uani 1 1 d . . . . .
F3 F 1.2715(6) 0.5571(5) 0.4810(5) 0.137(3) Uani 1 1 d . . . . .
N1 N 0.7196(5) 0.5765(4) 0.8666(5) 0.0308(16) Uani 1 1 d . . . . .
N2 N 0.7384(6) 0.8774(4) 0.8988(4) 0.0328(17) Uani 1 1 d . . . . .
C1 C 0.7610(7) 0.5227(6) 0.7858(6) 0.042(2) Uani 1 1 d . . . . .
H1A H 0.797972 0.556071 0.725581 0.050 Uiso 1 1 calc R U . . .
C2 C 0.7510(8) 0.4193(7) 0.7881(7) 0.052(3) Uani 1 1 d . . . . .
H2A H 0.780263 0.384348 0.730666 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6968(8) 0.3698(6) 0.8771(7) 0.051(3) Uani 1 1 d . . . . .
H3A H 0.686305 0.301248 0.880428 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6592(7) 0.4222(6) 0.9597(6) 0.045(2) Uani 1 1 d . . . . .
H4A H 0.623541 0.388907 1.020208 0.054 Uiso 1 1 calc R U . . .
C5 C 0.6728(7) 0.5266(6) 0.9558(6) 0.036(2) Uani 1 1 d . . . . .
C6 C 0.6423(7) 0.5881(6) 1.0406(6) 0.033(2) Uani 1 1 d . . . . .
C7 C 0.5960(7) 0.5496(7) 1.1374(6) 0.049(2) Uani 1 1 d . . . . .
H7A H 0.583800 0.481208 1.150110 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5678(8) 0.6125(8) 1.2152(6) 0.068(3) Uani 1 1 d . . . . .
H8A H 0.536431 0.587122 1.280143 0.081 Uiso 1 1 calc R U . . .
C9 C 0.5873(8) 0.7146(8) 1.1946(6) 0.066(3) Uani 1 1 d . . . . .
H9A H 0.569170 0.757614 1.246245 0.079 Uiso 1 1 calc R U . . .
C10 C 0.6330(7) 0.7524(7) 1.0984(6) 0.051(3) Uani 1 1 d . . . . .
H10A H 0.644830 0.820843 1.086286 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6620(7) 0.6910(7) 1.0188(6) 0.040(2) Uani 1 1 d . . . . .
C12 C 0.8970(7) 0.7162(6) 0.8884(5) 0.039(2) Uani 1 1 d . . . . .
C13 C 0.9780(8) 0.6261(6) 0.8913(6) 0.046(2) Uani 1 1 d . . . . .
H13A H 0.950631 0.563687 0.887893 0.056 Uiso 1 1 calc R U . . .
C14 C 1.0960(8) 0.6303(7) 0.8992(7) 0.062(3) Uani 1 1 d . . . . .
H14A H 1.147075 0.570271 0.901346 0.074 Uiso 1 1 calc R U . . .
C15 C 1.1415(8) 0.7207(8) 0.9039(7) 0.060(3) Uani 1 1 d . . . . .
H15A H 1.223077 0.721760 0.906453 0.072 Uiso 1 1 calc R U . . .
C16 C 1.0651(8) 0.8092(7) 0.9048(6) 0.053(3) Uani 1 1 d . . . . .
H16A H 1.094878 0.870434 0.908705 0.064 Uiso 1 1 calc R U . . .
C17 C 0.9417(8) 0.8080(6) 0.8997(5) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.8504(8) 0.8975(6) 0.9071(5) 0.037(2) Uani 1 1 d . . . . .
C19 C 0.8710(8) 0.9934(7) 0.9236(6) 0.052(2) Uani 1 1 d . . . . .
H19A H 0.949151 1.006235 0.926857 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7755(9) 1.0705(7) 0.9352(7) 0.061(3) Uani 1 1 d . . . . .
H20A H 0.788679 1.135229 0.947051 0.073 Uiso 1 1 calc R U . . .
C21 C 0.6604(9) 1.0504(6) 0.9290(6) 0.056(3) Uani 1 1 d . . . . .
H21A H 0.594312 1.100858 0.939132 0.067 Uiso 1 1 calc R U . . .
C22 C 0.6446(7) 0.9553(6) 0.9078(5) 0.044(2) Uani 1 1 d . . . . .
H22A H 0.568557 0.943029 0.899299 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6891(7) 0.7517(6) 0.6196(6) 0.036(2) Uani 1 1 d . . . . .
C24 C 0.6053(7) 0.6793(6) 0.6471(6) 0.041(2) Uani 1 1 d . . . . .
H24A H 0.597817 0.642036 0.707562 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5325(8) 0.6612(7) 0.5866(7) 0.055(3) Uani 1 1 d . . . . .
H25A H 0.477259 0.611713 0.605332 0.066 Uiso 1 1 calc R U . . .
C26 C 0.5437(10) 0.7174(9) 0.4991(7) 0.074(3) Uani 1 1 d . . . . .
C27 C 0.6239(11) 0.7881(9) 0.4685(7) 0.085(4) Uani 1 1 d . . . . .
H27A H 0.629312 0.824112 0.407623 0.102 Uiso 1 1 calc R U . . .
C28 C 0.6973(9) 0.8076(7) 0.5260(7) 0.066(3) Uani 1 1 d . . . . .
H28A H 0.752428 0.856882 0.504663 0.079 Uiso 1 1 calc R U . . .
C29 C 0.8088(9) 0.9079(6) 0.6668(6) 0.043(2) Uani 1 1 d . . . . .
C30 C 0.7014(10) 0.9729(7) 0.6796(6) 0.066(3) Uani 1 1 d . . . . .
H30A H 0.625181 0.946304 0.695698 0.079 Uiso 1 1 calc R U . . .
C31 C 0.7047(13) 1.0766(8) 0.6691(8) 0.089(4) Uani 1 1 d . . . . .
H31A H 0.631732 1.119820 0.678671 0.107 Uiso 1 1 calc R U . . .
C32 C 0.8141(16) 1.1132(9) 0.6450(8) 0.095(5) Uani 1 1 d . . . . .
C33 C 0.9239(12) 1.0543(9) 0.6286(8) 0.095(4) Uani 1 1 d . . . . .
H33A H 0.998619 1.083369 0.610263 0.114 Uiso 1 1 calc R U . . .
C34 C 0.9224(10) 0.9486(7) 0.6397(7) 0.069(3) Uani 1 1 d . . . . .
H34A H 0.996324 0.906381 0.629105 0.083 Uiso 1 1 calc R U . . .
C35 C 0.9413(8) 0.7099(6) 0.6244(6) 0.044(2) Uani 1 1 d . . . . .
C36 C 0.9509(8) 0.6576(6) 0.5413(6) 0.058(3) Uani 1 1 d . . . . .
H36A H 0.881393 0.656348 0.517934 0.070 Uiso 1 1 calc R U . . .
C37 C 1.0621(10) 0.6076(8) 0.4932(9) 0.087(4) Uani 1 1 d . . . . .
H37A H 1.067970 0.573537 0.437004 0.105 Uiso 1 1 calc R U . . .
C38 C 1.1605(11) 0.6081(8) 0.5270(9) 0.086(4) Uani 1 1 d . . . . .
C39 C 1.1591(9) 0.6576(8) 0.6083(8) 0.078(3) Uani 1 1 d . . . . .
H39A H 1.230134 0.656744 0.630204 0.094 Uiso 1 1 calc R U . . .
C40 C 1.0454(8) 0.7105(6) 0.6580(6) 0.057(3) Uani 1 1 d . . . . .
H40A H 1.041034 0.745494 0.713295 0.069 Uiso 1 1 calc R U . . .
C41 C 1.6527(12) 1.0955(9) 0.3002(9) 0.133(5) Uani 1 1 d . . . . .
H41A H 1.689487 1.151312 0.257109 0.160 Uiso 1 1 calc R U . . .
H41B H 1.564448 1.115412 0.323821 0.160 Uiso 1 1 calc R U . . .
Cl2 Cl 1.7119(4) 1.0798(3) 0.3969(3) 0.1745(18) Uani 1 1 d . . . . .
Cl3 Cl 1.6722(4) 0.9931(3) 0.2304(3) 0.1492(16) Uani 1 1 d . . . . .
C42 C 0.9263(10) 0.6755(8) 0.1729(8) 0.105(4) Uani 1 1 d . . . . .
H42A H 1.002972 0.647878 0.128623 0.126 Uiso 1 1 calc R U . . .
H42B H 0.861687 0.679597 0.138535 0.126 Uiso 1 1 calc R U . . .
Cl4 Cl 0.9438(4) 0.7938(3) 0.1981(3) 0.184(2) Uani 1 1 d . . . . .
Cl5 Cl 0.8887(3) 0.5940(3) 0.2764(3) 0.1231(12) 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
Ir C12 2.002(9) . ?
Ir C11 2.041(8) . ?
Ir N1 2.064(6) . ?
Ir N2 2.064(6) . ?
Ir P 2.419(3) . ?
Ir Cl1 2.499(3) . ?
P C23 1.819(8) . ?
P C29 1.830(8) . ?
P C35 1.841(8) . ?
F1 C26 1.359(10) . ?
F2 C32 1.376(12) . ?
F3 C38 1.370(11) . ?
N1 C1 1.343(8) . ?
N1 C5 1.361(9) . ?
N2 C18 1.356(9) . ?
N2 C22 1.377(8) . ?
C1 C2 1.393(10) . ?
C1 H1A 0.9300 . ?
C2 C3 1.375(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.351(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.410(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.449(10) . ?
C6 C7 1.389(10) . ?
C6 C11 1.405(10) . ?
C7 C8 1.384(11) . ?
C7 H7A 0.9300 . ?
C8 C9 1.394(12) . ?
C8 H8A 0.9300 . ?
C9 C10 1.377(10) . ?
C9 H9A 0.9300 . ?
C10 C11 1.391(10) . ?
C10 H10A 0.9300 . ?
C12 C17 1.414(10) . ?
C12 C13 1.422(10) . ?
C13 C14 1.370(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.377(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.371(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.411(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.469(10) . ?
C18 C19 1.376(10) . ?
C19 C20 1.380(10) . ?
C19 H19A 0.9300 . ?
C20 C21 1.380(11) . ?
C20 H20A 0.9300 . ?
C21 C22 1.371(10) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.383(10) . ?
C23 C28 1.432(10) . ?
C24 C25 1.385(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.359(12) . ?
C25 H25A 0.9300 . ?
C26 C27 1.342(13) . ?
C27 C28 1.362(12) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.379(11) . ?
C29 C34 1.391(11) . ?
C30 C31 1.378(12) . ?
C30 H30A 0.9300 . ?
C31 C32 1.324(15) . ?
C31 H31A 0.9300 . ?
C32 C33 1.356(15) . ?
C33 C34 1.403(12) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C40 1.378(11) . ?
C35 C36 1.386(10) . ?
C36 C37 1.375(11) . ?
C36 H36A 0.9300 . ?
C37 C38 1.318(15) . ?
C37 H37A 0.9300 . ?
C38 C39 1.367(14) . ?
C39 C40 1.417(11) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 Cl2 1.654(11) . ?
C41 Cl3 1.712(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 Cl4 1.693(11) . ?
C42 Cl5 1.715(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?

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
C12 Ir C11 88.1(3) . . ?
C12 Ir N1 94.2(3) . . ?
C11 Ir N1 79.8(3) . . ?
C12 Ir N2 79.8(3) . . ?
C11 Ir N2 91.6(3) . . ?
N1 Ir N2 169.7(2) . . ?
C12 Ir P 94.1(2) . . ?
C11 Ir P 177.2(3) . . ?
N1 Ir P 98.36(18) . . ?
N2 Ir P 90.42(18) . . ?
C12 Ir Cl1 172.1(2) . . ?
C11 Ir Cl1 87.3(2) . . ?
N1 Ir Cl1 91.29(17) . . ?
N2 Ir Cl1 93.9(2) . . ?
P Ir Cl1 90.76(8) . . ?
C23 P C29 101.7(4) . . ?
C23 P C35 101.9(4) . . ?
C29 P C35 104.3(4) . . ?
C23 P Ir 117.6(3) . . ?
C29 P Ir 111.6(3) . . ?
C35 P Ir 117.8(3) . . ?
C1 N1 C5 118.5(7) . . ?
C1 N1 Ir 126.1(5) . . ?
C5 N1 Ir 115.3(5) . . ?
C18 N2 C22 118.5(7) . . ?
C18 N2 Ir 116.1(5) . . ?
C22 N2 Ir 125.4(6) . . ?
N1 C1 C2 122.8(8) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 118.7(8) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C4 C3 C2 119.0(8) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 121.2(8) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
N1 C5 C4 119.5(7) . . ?
N1 C5 C6 115.0(7) . . ?
C4 C5 C6 125.5(8) . . ?
C7 C6 C11 121.4(8) . . ?
C7 C6 C5 123.0(8) . . ?
C11 C6 C5 115.6(7) . . ?
C8 C7 C6 120.2(9) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C7 C8 C9 119.0(8) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
C10 C9 C8 120.5(9) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 121.8(9) . . ?
C9 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
C10 C11 C6 117.1(8) . . ?
C10 C11 Ir 128.8(7) . . ?
C6 C11 Ir 114.1(6) . . ?
C17 C12 C13 116.9(8) . . ?
C17 C12 Ir 115.1(6) . . ?
C13 C12 Ir 128.0(7) . . ?
C14 C13 C12 120.6(8) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 122.1(9) . . ?
C13 C14 H14A 119.0 . . ?
C15 C14 H14A 119.0 . . ?
C16 C15 C14 119.2(9) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 C17 120.5(8) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C16 C17 C12 120.4(7) . . ?
C16 C17 C18 124.6(8) . . ?
C12 C17 C18 115.0(8) . . ?
N2 C18 C19 121.2(8) . . ?
N2 C18 C17 113.6(7) . . ?
C19 C18 C17 125.1(8) . . ?
C18 C19 C20 120.0(8) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C21 119.3(9) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C22 C21 C20 119.2(9) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C21 C22 N2 121.6(8) . . ?
C21 C22 H22A 119.2 . . ?
N2 C22 H22A 119.2 . . ?
C24 C23 C28 117.4(8) . . ?
C24 C23 P 122.5(6) . . ?
C28 C23 P 120.0(7) . . ?
C23 C24 C25 121.5(8) . . ?
C23 C24 H24A 119.3 . . ?
C25 C24 H24A 119.3 . . ?
C26 C25 C24 118.3(9) . . ?
C26 C25 H25A 120.8 . . ?
C24 C25 H25A 120.8 . . ?
C27 C26 F1 119.9(11) . . ?
C27 C26 C25 122.7(10) . . ?
F1 C26 C25 117.4(11) . . ?
C26 C27 C28 120.5(10) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C27 C28 C23 119.6(9) . . ?
C27 C28 H28A 120.2 . . ?
C23 C28 H28A 120.2 . . ?
C30 C29 C34 118.7(8) . . ?
C30 C29 P 117.4(7) . . ?
C34 C29 P 123.8(7) . . ?
C31 C30 C29 121.4(10) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C32 C31 C30 118.5(12) . . ?
C32 C31 H31A 120.7 . . ?
C30 C31 H31A 120.7 . . ?
C31 C32 C33 123.6(12) . . ?
C31 C32 F2 119.4(14) . . ?
C33 C32 F2 117.0(14) . . ?
C32 C33 C34 118.7(11) . . ?
C32 C33 H33A 120.6 . . ?
C34 C33 H33A 120.6 . . ?
C29 C34 C33 119.0(10) . . ?
C29 C34 H34A 120.5 . . ?
C33 C34 H34A 120.5 . . ?
C40 C35 C36 118.6(8) . . ?
C40 C35 P 119.4(7) . . ?
C36 C35 P 121.8(7) . . ?
C37 C36 C35 120.8(10) . . ?
C37 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C38 C37 C36 119.8(11) . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
C37 C38 C39 123.2(11) . . ?
C37 C38 F3 120.5(12) . . ?
C39 C38 F3 116.2(13) . . ?
C38 C39 C40 117.6(10) . . ?
C38 C39 H39A 121.2 . . ?
C40 C39 H39A 121.2 . . ?
C35 C40 C39 120.0(9) . . ?
C35 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
Cl2 C41 Cl3 116.6(7) . . ?
Cl2 C41 H41A 108.1 . . ?
Cl3 C41 H41A 108.1 . . ?
Cl2 C41 H41B 108.1 . . ?
Cl3 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
Cl4 C42 Cl5 113.8(6) . . ?
Cl4 C42 H42A 108.8 . . ?
Cl5 C42 H42A 108.8 . . ?
Cl4 C42 H42B 108.8 . . ?
Cl5 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?

_refine_diff_density_max         1.340
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.173

####################################################################### 
# 
# 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_12663_0m
_database_code_depnum_ccdc_archive 'CCDC 2298517'
loop_
_audit_author_name
_audit_author_address
' Jhy-Der Chen'
;National Pingtung University
Taiwan
;
_audit_update_record             
;
2023-09-30 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H45 Cl Ir N2 O3 P'
_chemical_formula_weight         980.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.911(6)
_cell_length_b                   13.195(6)
_cell_length_c                   14.842(7)
_cell_angle_alpha                82.321(12)
_cell_angle_beta                 72.051(10)
_cell_angle_gamma                63.435(10)
_cell_volume                     2151.4(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9819
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.04

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.247
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.737
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.4471
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42883
_diffrn_reflns_av_unetI/netI     0.1184
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.442
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8448
_reflns_number_gt                5862
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0103P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8448
_refine_ls_number_parameters     523
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0547
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.89640(2) 0.85140(2) 0.82350(2) 0.02800(7) Uani 1 1 d . . . . .
Cl Cl 0.95581(12) 1.00705(11) 0.75703(10) 0.0398(4) Uani 1 1 d . . . . .
P P 1.06233(12) 0.72185(12) 0.70158(10) 0.0299(4) Uani 1 1 d . . . . .
O1 O 1.2618(3) 0.2354(3) 0.8240(3) 0.0571(12) Uani 1 1 d . . . . .
O2 O 1.5173(3) 0.7842(4) 0.5464(3) 0.0744(14) Uani 1 1 d . . . . .
O3 O 0.8640(3) 0.7686(3) 0.3754(3) 0.0580(12) Uani 1 1 d . . . . .
N1 N 0.9888(4) 0.8191(3) 0.9234(3) 0.0285(11) Uani 1 1 d . . . . .
N2 N 0.7804(3) 0.8932(4) 0.7414(3) 0.0307(11) Uani 1 1 d . . . . .
C1 C 1.0997(5) 0.7353(4) 0.9208(4) 0.0403(15) Uani 1 1 d . . . . .
H1A H 1.138412 0.682745 0.871595 0.048 Uiso 1 1 calc R U . . .
C2 C 1.1567(5) 0.7247(5) 0.9870(4) 0.0478(16) Uani 1 1 d . . . . .
H2A H 1.233236 0.666428 0.982389 0.057 Uiso 1 1 calc R U . . .
C3 C 1.1004(6) 0.8008(5) 1.0607(4) 0.0539(17) Uani 1 1 d . . . . .
H3A H 1.139048 0.796078 1.105708 0.065 Uiso 1 1 calc R U . . .
C4 C 0.9867(5) 0.8836(5) 1.0670(4) 0.0416(15) Uani 1 1 d . . . . .
H4A H 0.947155 0.934752 1.117236 0.050 Uiso 1 1 calc R U . . .
C5 C 0.9294(5) 0.8920(4) 0.9989(4) 0.0318(13) Uani 1 1 d . . . . .
C6 C 0.8055(5) 0.9717(4) 1.0020(4) 0.0312(13) Uani 1 1 d . . . . .
C7 C 0.7294(5) 1.0521(5) 1.0752(4) 0.0466(16) Uani 1 1 d . . . . .
H7A H 0.759746 1.060353 1.121664 0.056 Uiso 1 1 calc R U . . .
C8 C 0.6112(5) 1.1180(5) 1.0781(4) 0.0522(17) Uani 1 1 d . . . . .
H8A H 0.560660 1.170245 1.126825 0.063 Uiso 1 1 calc R U . . .
C9 C 0.5673(5) 1.1062(5) 1.0079(4) 0.0490(17) Uani 1 1 d . . . . .
H9A H 0.486534 1.149822 1.010464 0.059 Uiso 1 1 calc R U . . .
C10 C 0.6422(5) 1.0305(4) 0.9340(4) 0.0427(15) Uani 1 1 d . . . . .
H10A H 0.610899 1.024778 0.887198 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7641(4) 0.9621(4) 0.9280(3) 0.0266(13) Uani 1 1 d . . . . .
C12 C 0.7548(5) 0.9813(5) 0.6837(4) 0.0437(15) Uani 1 1 d . . . . .
H12A H 0.791656 1.029145 0.678835 0.052 Uiso 1 1 calc R U . . .
C13 C 0.6752(5) 1.0053(5) 0.6300(4) 0.0577(18) Uani 1 1 d . . . . .
H13A H 0.658474 1.068267 0.590729 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6223(5) 0.9342(6) 0.6364(4) 0.0591(19) Uani 1 1 d . . . . .
H14A H 0.570673 0.946733 0.599994 0.071 Uiso 1 1 calc R U . . .
C15 C 0.6464(4) 0.8440(5) 0.6974(4) 0.0480(16) Uani 1 1 d . . . . .
H15A H 0.609432 0.796149 0.703044 0.058 Uiso 1 1 calc R U . . .
C16 C 0.7258(4) 0.8233(5) 0.7513(4) 0.0362(14) Uani 1 1 d . . . . .
C17 C 0.7538(4) 0.7347(4) 0.8214(4) 0.0327(14) Uani 1 1 d . . . . .
C18 C 0.7080(5) 0.6534(5) 0.8419(4) 0.0524(17) Uani 1 1 d . . . . .
H18A H 0.659154 0.652137 0.807677 0.063 Uiso 1 1 calc R U . . .
C19 C 0.7345(5) 0.5764(5) 0.9117(5) 0.0598(19) Uani 1 1 d . . . . .
H19A H 0.705967 0.521128 0.923867 0.072 Uiso 1 1 calc R U . . .
C20 C 0.8042(5) 0.5804(5) 0.9646(4) 0.0544(17) Uani 1 1 d . . . . .
H20A H 0.819411 0.529186 1.013723 0.065 Uiso 1 1 calc R U . . .
C21 C 0.8515(5) 0.6590(4) 0.9459(4) 0.0434(15) Uani 1 1 d . . . . .
H21A H 0.897904 0.660341 0.982403 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8297(4) 0.7366(4) 0.8721(4) 0.0313(13) Uani 1 1 d . . . . .
C23 C 1.1298(4) 0.5714(4) 0.7327(3) 0.0287(13) Uani 1 1 d . . . . .
C24 C 1.0568(4) 0.5122(4) 0.7655(3) 0.0361(14) Uani 1 1 d . . . . .
H24A H 0.975388 0.549030 0.768207 0.043 Uiso 1 1 calc R U . . .
C25 C 1.1051(5) 0.4003(4) 0.7935(4) 0.0411(15) Uani 1 1 d . . . . .
H25A H 1.056776 0.361710 0.812147 0.049 Uiso 1 1 calc R U . . .
C26 C 1.2241(5) 0.3457(4) 0.7941(4) 0.0393(15) Uani 1 1 d . . . . .
C27 C 1.2966(5) 0.4020(5) 0.7639(4) 0.0421(15) Uani 1 1 d . . . . .
H27A H 1.377044 0.365625 0.764072 0.050 Uiso 1 1 calc R U . . .
C28 C 1.2492(5) 0.5127(5) 0.7334(4) 0.0419(15) Uani 1 1 d . . . . .
H28A H 1.299455 0.549162 0.712461 0.050 Uiso 1 1 calc R U . . .
C29 C 1.1986(4) 0.7465(4) 0.6504(4) 0.0311(13) Uani 1 1 d . . . . .
C30 C 1.2769(5) 0.7006(5) 0.5626(4) 0.0473(16) Uani 1 1 d . . . . .
H30A H 1.256920 0.661103 0.528588 0.057 Uiso 1 1 calc R U . . .
C31 C 1.3830(5) 0.7117(5) 0.5244(4) 0.0522(17) Uani 1 1 d . . . . .
H31A H 1.432852 0.681260 0.465043 0.063 Uiso 1 1 calc R U . . .
C32 C 1.4144(5) 0.7682(5) 0.5748(4) 0.0463(17) Uani 1 1 d . . . . .
C33 C 1.3392(5) 0.8136(4) 0.6628(4) 0.0447(16) Uani 1 1 d . . . . .
H33A H 1.361240 0.850603 0.697424 0.054 Uiso 1 1 calc R U . . .
C34 C 1.2315(4) 0.8044(4) 0.6996(4) 0.0381(14) Uani 1 1 d . . . . .
H34A H 1.180495 0.837384 0.757879 0.046 Uiso 1 1 calc R U . . .
C35 C 1.0152(4) 0.7264(4) 0.5965(3) 0.0299(13) Uani 1 1 d . . . . .
C36 C 0.9982(5) 0.8207(5) 0.5385(4) 0.0442(16) Uani 1 1 d . . . . .
H36A H 1.019748 0.874717 0.551072 0.053 Uiso 1 1 calc R U . . .
C37 C 0.9506(5) 0.8387(5) 0.4626(4) 0.0435(15) Uani 1 1 d . . . . .
H37A H 0.942574 0.901992 0.424276 0.052 Uiso 1 1 calc R U . . .
C38 C 0.9152(5) 0.7594(5) 0.4455(4) 0.0390(15) Uani 1 1 d . . . . .
C39 C 0.9330(5) 0.6648(5) 0.5020(4) 0.0493(16) Uani 1 1 d . . . . .
H39A H 0.911186 0.610716 0.489975 0.059 Uiso 1 1 calc R U . . .
C40 C 0.9820(5) 0.6482(4) 0.5755(4) 0.0436(15) Uani 1 1 d . . . . .
H40A H 0.993057 0.583145 0.612020 0.052 Uiso 1 1 calc R U . . .
C41 C 1.3780(5) 0.1789(5) 0.8403(4) 0.071(2) Uani 1 1 d . . . . .
H41A H 1.392326 0.102781 0.860836 0.106 Uiso 1 1 calc R U . . .
H41B H 1.438691 0.177109 0.782732 0.106 Uiso 1 1 calc R U . . .
H41C H 1.380999 0.218698 0.888343 0.106 Uiso 1 1 calc R U . . .
C42 C 1.6002(5) 0.7363(6) 0.4560(5) 0.088(2) Uani 1 1 d . . . . .
H42A H 1.668604 0.752759 0.443545 0.132 Uiso 1 1 calc R U . . .
H42B H 1.626597 0.655744 0.457251 0.132 Uiso 1 1 calc R U . . .
H42C H 1.560463 0.768614 0.407172 0.132 Uiso 1 1 calc R U . . .
C43 C 0.8274(6) 0.8713(6) 0.3266(4) 0.090(3) Uani 1 1 d . . . . .
H43A H 0.793128 0.865939 0.279475 0.135 Uiso 1 1 calc R U . . .
H43B H 0.768216 0.931139 0.370340 0.135 Uiso 1 1 calc R U . . .
H43C H 0.895901 0.887095 0.296426 0.135 Uiso 1 1 calc R U . . .
C44 C 0.4886(12) 0.4874(14) 0.8491(12) 0.188(7) Uani 1 1 d . . . . .
H44A H 0.415228 0.535137 0.889024 0.226 Uiso 1 1 calc R U . . .
C45 C 0.5581(14) 0.3703(14) 0.8623(10) 0.154(5) Uani 1 1 d . . . . .
H45A H 0.527915 0.339702 0.918696 0.185 Uiso 1 1 calc R U . . .
C46 C 0.6621(12) 0.2973(9) 0.8040(11) 0.129(4) Uani 1 1 d . . . . .
H46A H 0.693946 0.220384 0.817972 0.155 Uiso 1 1 calc R U . . .
C47 C 0.7201(9) 0.3369(11) 0.7246(8) 0.130(4) Uani 1 1 d . . . . .
H47A H 0.795362 0.290862 0.685790 0.156 Uiso 1 1 calc R U . . .
C48 C 0.6563(15) 0.4548(12) 0.7055(8) 0.123(4) Uani 1 1 d . U . . .
C49 C 0.5508(11) 0.5147(9) 0.7673(11) 0.134(6) Uani 1 1 d . . . . .
H49A H 0.513261 0.590035 0.750175 0.160 Uiso 1 1 calc R U . . .
C50 C 0.7246(12) 0.4914(10) 0.6265(7) 0.251(7) Uani 1 1 d . U . . .
H50A H 0.796640 0.427282 0.596284 0.377 Uiso 1 1 calc R U . . .
H50B H 0.677898 0.528038 0.582477 0.377 Uiso 1 1 calc R U . . .
H50C H 0.746001 0.543791 0.646694 0.377 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C22 2.012(5) . ?
Ir C11 2.049(5) . ?
Ir N2 2.058(4) . ?
Ir N1 2.066(4) . ?
Ir P 2.4388(16) . ?
Ir Cl 2.4861(15) . ?
P C35 1.826(5) . ?
P C23 1.835(5) . ?
P C29 1.844(5) . ?
O1 C26 1.371(6) . ?
O1 C41 1.428(6) . ?
O2 C32 1.367(6) . ?
O2 C42 1.442(6) . ?
O3 C38 1.361(6) . ?
O3 C43 1.399(6) . ?
N1 C1 1.355(6) . ?
N1 C5 1.367(6) . ?
N2 C12 1.327(6) . ?
N2 C16 1.360(6) . ?
C1 C2 1.357(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.373(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.366(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.391(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.460(7) . ?
C6 C11 1.403(6) . ?
C6 C7 1.410(7) . ?
C7 C8 1.368(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.384(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.383(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.401(6) . ?
C10 H10A 0.9300 . ?
C12 C13 1.391(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.365(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.374(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.401(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.452(7) . ?
C17 C18 1.401(6) . ?
C17 C22 1.418(6) . ?
C18 C19 1.360(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.384(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.383(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.400(6) . ?
C21 H21A 0.9300 . ?
C23 C28 1.384(6) . ?
C23 C24 1.418(6) . ?
C24 C25 1.383(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.377(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.380(6) . ?
C27 C28 1.380(6) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C34 1.388(6) . ?
C29 C30 1.392(6) . ?
C30 C31 1.378(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.374(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.383(7) . ?
C33 C34 1.383(6) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C40 1.381(6) . ?
C35 C36 1.388(6) . ?
C36 C37 1.387(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.392(6) . ?
C37 H37A 0.9300 . ?
C38 C39 1.378(7) . ?
C39 C40 1.369(7) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C49 1.338(15) . ?
C44 C45 1.421(15) . ?
C44 H44A 0.9300 . ?
C45 C46 1.353(13) . ?
C45 H45A 0.9300 . ?
C46 C47 1.366(12) . ?
C46 H46A 0.9300 . ?
C47 C48 1.435(12) . ?
C47 H47A 0.9300 . ?
C48 C49 1.335(13) . ?
C48 C50 1.407(12) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

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
C22 Ir C11 89.91(18) . . ?
C22 Ir N2 80.74(19) . . ?
C11 Ir N2 91.65(18) . . ?
C22 Ir N1 95.85(18) . . ?
C11 Ir N1 80.00(19) . . ?
N2 Ir N1 171.03(16) . . ?
C22 Ir P 92.27(14) . . ?
C11 Ir P 176.71(14) . . ?
N2 Ir P 91.12(12) . . ?
N1 Ir P 97.32(13) . . ?
C22 Ir Cl 172.91(15) . . ?
C11 Ir Cl 87.62(13) . . ?
N2 Ir Cl 92.68(12) . . ?
N1 Ir Cl 90.27(11) . . ?
P Ir Cl 90.49(6) . . ?
C35 P C23 105.5(2) . . ?
C35 P C29 101.8(2) . . ?
C23 P C29 100.7(2) . . ?
C35 P Ir 110.92(17) . . ?
C23 P Ir 117.24(16) . . ?
C29 P Ir 118.80(17) . . ?
C26 O1 C41 118.5(4) . . ?
C32 O2 C42 116.8(5) . . ?
C38 O3 C43 118.3(4) . . ?
C1 N1 C5 118.2(4) . . ?
C1 N1 Ir 126.9(4) . . ?
C5 N1 Ir 114.8(3) . . ?
C12 N2 C16 119.7(5) . . ?
C12 N2 Ir 125.6(4) . . ?
C16 N2 Ir 114.7(4) . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
N1 C5 C4 119.8(5) . . ?
N1 C5 C6 114.9(5) . . ?
C4 C5 C6 125.3(5) . . ?
C11 C6 C7 121.1(5) . . ?
C11 C6 C5 115.8(5) . . ?
C7 C6 C5 123.1(5) . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C7 C8 C9 119.5(6) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C10 C11 C6 116.8(5) . . ?
C10 C11 Ir 129.7(4) . . ?
C6 C11 Ir 113.5(4) . . ?
N2 C12 C13 122.9(5) . . ?
N2 C12 H12A 118.6 . . ?
C13 C12 H12A 118.6 . . ?
C14 C13 C12 118.4(6) . . ?
C14 C13 H13A 120.8 . . ?
C12 C13 H13A 120.8 . . ?
C13 C14 C15 119.1(6) . . ?
C13 C14 H14A 120.4 . . ?
C15 C14 H14A 120.4 . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
N2 C16 C15 118.9(5) . . ?
N2 C16 C17 115.0(5) . . ?
C15 C16 C17 126.0(5) . . ?
C18 C17 C22 120.4(5) . . ?
C18 C17 C16 124.1(5) . . ?
C22 C17 C16 115.4(5) . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 119.9(6) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C21 C20 C19 121.3(6) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C21 C22 C17 117.8(5) . . ?
C21 C22 Ir 128.5(4) . . ?
C17 C22 Ir 113.6(4) . . ?
C28 C23 C24 116.5(5) . . ?
C28 C23 P 123.1(4) . . ?
C24 C23 P 120.2(4) . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
O1 C26 C25 115.4(5) . . ?
O1 C26 C27 124.8(5) . . ?
C25 C26 C27 119.7(5) . . ?
C26 C27 C28 119.7(5) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C27 C28 C23 122.6(5) . . ?
C27 C28 H28A 118.7 . . ?
C23 C28 H28A 118.7 . . ?
C34 C29 C30 117.4(5) . . ?
C34 C29 P 122.0(4) . . ?
C30 C29 P 120.5(4) . . ?
C31 C30 C29 122.3(5) . . ?
C31 C30 H30A 118.8 . . ?
C29 C30 H30A 118.8 . . ?
C32 C31 C30 119.3(5) . . ?
C32 C31 H31A 120.4 . . ?
C30 C31 H31A 120.4 . . ?
O2 C32 C31 125.6(6) . . ?
O2 C32 C33 114.6(5) . . ?
C31 C32 C33 119.8(5) . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C33 C34 C29 120.7(5) . . ?
C33 C34 H34A 119.6 . . ?
C29 C34 H34A 119.6 . . ?
C40 C35 C36 116.6(5) . . ?
C40 C35 P 124.6(4) . . ?
C36 C35 P 118.4(4) . . ?
C37 C36 C35 123.3(5) . . ?
C37 C36 H36A 118.3 . . ?
C35 C36 H36A 118.3 . . ?
C36 C37 C38 118.3(5) . . ?
C36 C37 H37A 120.9 . . ?
C38 C37 H37A 120.9 . . ?
O3 C38 C39 117.0(5) . . ?
O3 C38 C37 124.1(5) . . ?
C39 C38 C37 118.8(5) . . ?
C40 C39 C38 121.7(5) . . ?
C40 C39 H39A 119.1 . . ?
C38 C39 H39A 119.1 . . ?
C39 C40 C35 121.3(5) . . ?
C39 C40 H40A 119.4 . . ?
C35 C40 H40A 119.4 . . ?
O1 C41 H41A 109.5 . . ?
O1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 C42 H42A 109.5 . . ?
O2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 C43 H43A 109.5 . . ?
O3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 105.6(14) . . ?
C49 C44 H44A 127.2 . . ?
C45 C44 H44A 127.2 . . ?
C46 C45 C44 128.8(15) . . ?
C46 C45 H45A 115.6 . . ?
C44 C45 H45A 115.6 . . ?
C45 C46 C47 119.8(12) . . ?
C45 C46 H46A 120.1 . . ?
C47 C46 H46A 120.1 . . ?
C46 C47 C48 114.9(11) . . ?
C46 C47 H47A 122.5 . . ?
C48 C47 H47A 122.5 . . ?
C49 C48 C50 129.8(15) . . ?
C49 C48 C47 118.0(11) . . ?
C50 C48 C47 111.8(15) . . ?
C48 C49 C44 132.5(14) . . ?
C48 C49 H49A 113.8 . . ?
C44 C49 H49A 113.8 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         1.366
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.137

####################################################################### 
# 
# 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_12687_0m
_database_code_depnum_ccdc_archive 'CCDC 2298522'
loop_
_audit_author_name
_audit_author_address
' Jhy-Der Chen'
;National Pingtung University
Taiwan
;
_audit_update_record             
;
2023-09-30 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47.25 H37.50 Cl3.50 Ir N2 O6 P'
_chemical_formula_weight         1076.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.2859(8)
_cell_length_b                   13.4065(8)
_cell_length_c                   15.6834(10)
_cell_angle_alpha                103.2380(15)
_cell_angle_beta                 90.1227(16)
_cell_angle_gamma                117.8150(14)
_cell_volume                     2385.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8725
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1069
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.075
_shelx_estimated_absorpt_T_min   0.459
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.4424
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33139
_diffrn_reflns_av_unetI/netI     0.1313
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.747
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9373
_reflns_number_gt                6125
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0755P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9373
_refine_ls_number_parameters     550
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1565
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.69040(3) 0.91989(3) 0.76723(2) 0.02990(14) Uani 1 1 d . . . . .
Cl1 Cl 0.52793(19) 0.9320(2) 0.70122(15) 0.0393(6) Uani 1 1 d . . . . .
Cl2 Cl 0.5174(3) 0.8252(4) 0.3538(2) 0.0975(13) Uani 1 1 d . . . . .
Cl3 Cl 0.8799(3) 1.3686(3) 1.1086(2) 0.0741(9) Uani 1 1 d . . . . .
P P 0.81600(19) 1.1163(2) 0.75717(16) 0.0300(6) Uani 1 1 d . . . . .
O1 O 0.8313(6) 0.7762(6) 0.5767(4) 0.0465(18) Uani 1 1 d . . . . .
O2 O 0.5436(5) 0.8778(6) 0.9966(4) 0.0412(16) Uani 1 1 d . . . . .
O3 O 0.8580(7) 1.0872(10) 0.3739(5) 0.092(3) Uani 1 1 d . . . . .
O4 O 1.2978(6) 1.3600(8) 0.9435(6) 0.076(3) Uani 1 1 d . . . . .
O5 O 0.6406(7) 1.4579(7) 0.8615(5) 0.065(2) Uani 1 1 d . . . . .
N1 N 0.7265(6) 0.8541(6) 0.6473(5) 0.0315(18) Uani 1 1 d . . . . .
N2 N 0.6503(6) 0.9534(7) 0.8942(4) 0.0296(17) Uani 1 1 d . . . . .
C1 C 0.6947(8) 0.8280(8) 0.5568(6) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.6181(8) 0.8416(9) 0.5090(6) 0.045(3) Uani 1 1 d . . . . .
H2A H 0.572075 0.871168 0.536502 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6118(10) 0.8096(10) 0.4182(7) 0.054(3) Uani 1 1 d . . . . .
C4 C 0.6815(10) 0.7671(10) 0.3761(7) 0.062(3) Uani 1 1 d . . . . .
H4A H 0.676796 0.749789 0.314841 0.074 Uiso 1 1 calc R U . . .
C5 C 0.7558(10) 0.7505(9) 0.4225(7) 0.057(3) Uani 1 1 d . . . . .
H5A H 0.801071 0.720117 0.394888 0.068 Uiso 1 1 calc R U . . .
C6 C 0.7606(8) 0.7811(9) 0.5125(7) 0.046(3) Uani 1 1 d . . . . .
C7 C 0.8045(7) 0.8202(8) 0.6554(6) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.8559(7) 0.8331(8) 0.7397(6) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.9374(9) 0.7994(10) 0.7538(7) 0.051(3) Uani 1 1 d . . . . .
H9A H 0.964802 0.767181 0.706778 0.062 Uiso 1 1 calc R U . . .
C10 C 0.9762(9) 0.8156(10) 0.8400(8) 0.060(3) Uani 1 1 d . . . . .
H10A H 1.030998 0.794122 0.851458 0.072 Uiso 1 1 calc R U . . .
C11 C 0.9347(8) 0.8636(9) 0.9103(7) 0.051(3) Uani 1 1 d . . . . .
H11A H 0.958950 0.870157 0.967970 0.061 Uiso 1 1 calc R U . . .
C12 C 0.8580(8) 0.9011(9) 0.8946(6) 0.043(2) Uani 1 1 d . . . . .
H12A H 0.834719 0.937258 0.942345 0.051 Uiso 1 1 calc R U . . .
C13 C 0.8138(7) 0.8864(8) 0.8090(6) 0.033(2) Uani 1 1 d . . . . .
C14 C 0.6864(8) 1.0425(9) 0.9713(6) 0.034(2) Uani 1 1 d . . . . .
C15 C 0.7710(8) 1.1583(8) 0.9954(6) 0.038(2) Uani 1 1 d . . . . .
H15A H 0.820840 1.191014 0.956172 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7788(9) 1.2226(9) 1.0781(6) 0.046(3) Uani 1 1 d . . . . .
C17 C 0.7054(10) 1.1749(11) 1.1382(7) 0.055(3) Uani 1 1 d . . . . .
H17A H 0.711428 1.222916 1.193293 0.066 Uiso 1 1 calc R U . . .
C18 C 0.6258(9) 1.0607(11) 1.1186(6) 0.049(3) Uani 1 1 d . . . . .
H18A H 0.578995 1.027888 1.159378 0.058 Uiso 1 1 calc R U . . .
C19 C 0.6182(8) 0.9957(9) 1.0339(6) 0.039(2) Uani 1 1 d . . . . .
C20 C 0.5681(8) 0.8593(9) 0.9116(6) 0.036(2) Uani 1 1 d . . . . .
C21 C 0.5182(8) 0.7489(8) 0.8500(6) 0.034(2) Uani 1 1 d . . . . .
C22 C 0.4294(9) 0.6460(10) 0.8626(8) 0.055(3) Uani 1 1 d . . . . .
H22A H 0.395491 0.645272 0.914474 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3931(11) 0.5444(10) 0.7948(9) 0.078(4) Uani 1 1 d . . . . .
H23A H 0.335812 0.473893 0.802149 0.094 Uiso 1 1 calc R U . . .
C24 C 0.4399(11) 0.5469(11) 0.7191(9) 0.080(4) Uani 1 1 d . . . . .
H24A H 0.413265 0.478389 0.674164 0.096 Uiso 1 1 calc R U . . .
C25 C 0.5287(10) 0.6516(9) 0.7063(7) 0.062(3) Uani 1 1 d . . . . .
H25A H 0.559688 0.651250 0.653223 0.074 Uiso 1 1 calc R U . . .
C26 C 0.5700(8) 0.7541(9) 0.7713(6) 0.038(2) Uani 1 1 d . . . . .
C27 C 0.8352(7) 1.1175(8) 0.6420(6) 0.033(2) Uani 1 1 d . . . . .
C28 C 0.9206(8) 1.1014(10) 0.5991(7) 0.048(3) Uani 1 1 d . . . . .
H28A H 0.976700 1.097790 0.631870 0.057 Uiso 1 1 calc R U . . .
C29 C 0.9244(9) 1.0906(11) 0.5099(7) 0.058(3) Uani 1 1 d . . . . .
H29A H 0.980967 1.077337 0.483137 0.069 Uiso 1 1 calc R U . . .
C30 C 0.8453(9) 1.0993(10) 0.4604(7) 0.055(3) Uani 1 1 d . . . . .
C31 C 0.7599(9) 1.1173(10) 0.5008(7) 0.056(3) Uani 1 1 d . . . . .
H31A H 0.706270 1.124015 0.467759 0.067 Uiso 1 1 calc R U . . .
C32 C 0.7545(9) 1.1251(9) 0.5900(7) 0.050(3) Uani 1 1 d . . . . .
H32A H 0.696097 1.135632 0.615962 0.060 Uiso 1 1 calc R U . . .
C33 C 0.7778(12) 1.0909(17) 0.3177(8) 0.119(7) Uani 1 1 d . . . . .
H33A H 0.797227 1.081202 0.258512 0.178 Uiso 1 1 calc R U . . .
H33B H 0.702536 1.029090 0.318955 0.178 Uiso 1 1 calc R U . . .
H33C H 0.779046 1.164742 0.337238 0.178 Uiso 1 1 calc R U . . .
C34 C 0.9627(7) 1.1919(8) 0.8148(6) 0.034(2) Uani 1 1 d . . . . .
C35 C 1.0127(8) 1.3036(9) 0.8723(7) 0.050(3) Uani 1 1 d . . . . .
H35A H 0.971336 1.344278 0.882293 0.060 Uiso 1 1 calc R U . . .
C36 C 1.1212(9) 1.3535(10) 0.9139(8) 0.056(3) Uani 1 1 d . . . . .
H36A H 1.152141 1.427067 0.953303 0.068 Uiso 1 1 calc R U . . .
C37 C 1.1874(8) 1.2966(11) 0.8988(8) 0.058(3) Uani 1 1 d . . . . .
C38 C 1.1395(8) 1.1846(10) 0.8422(7) 0.046(3) Uani 1 1 d . . . . .
H38A H 1.181990 1.145105 0.831895 0.055 Uiso 1 1 calc R U . . .
C39 C 1.0295(8) 1.1334(9) 0.8020(6) 0.042(2) Uani 1 1 d . . . . .
H39A H 0.997348 1.058043 0.765261 0.050 Uiso 1 1 calc R U . . .
C40 C 1.3677(11) 1.3101(15) 0.9357(10) 0.110(6) Uani 1 1 d . . . . .
H40A H 1.440723 1.364345 0.970116 0.165 Uiso 1 1 calc R U . . .
H40B H 1.333172 1.240860 0.956572 0.165 Uiso 1 1 calc R U . . .
H40C H 1.378265 1.289905 0.874805 0.165 Uiso 1 1 calc R U . . .
C41 C 0.7667(7) 1.2244(8) 0.7916(6) 0.033(2) Uani 1 1 d . . . . .
C42 C 0.8211(8) 1.3307(8) 0.7713(7) 0.043(3) Uani 1 1 d . . . . .
H42A H 0.884105 1.347420 0.740301 0.051 Uiso 1 1 calc R U . . .
C43 C 0.7848(8) 1.4131(9) 0.7958(7) 0.045(3) Uani 1 1 d . . . . .
H43A H 0.825751 1.485846 0.784353 0.053 Uiso 1 1 calc R U . . .
C44 C 0.6878(8) 1.3871(9) 0.8372(7) 0.043(3) Uani 1 1 d . . . . .
C45 C 0.6334(8) 1.2813(9) 0.8589(6) 0.040(2) Uani 1 1 d . . . . .
H45A H 0.570508 1.264795 0.890060 0.048 Uiso 1 1 calc R U . . .
C46 C 0.6708(8) 1.2001(8) 0.8351(6) 0.033(2) Uani 1 1 d . . . . .
H46A H 0.631288 1.128340 0.848346 0.040 Uiso 1 1 calc R U . . .
C47 C 0.6939(12) 1.5701(11) 0.8419(9) 0.086(5) Uani 1 1 d . . . . .
H47A H 0.651818 1.610833 0.862631 0.129 Uiso 1 1 calc R U . . .
H47B H 0.771439 1.615010 0.870646 0.129 Uiso 1 1 calc R U . . .
H47C H 0.694081 1.559204 0.779200 0.129 Uiso 1 1 calc R U . . .
C48 C 0.662(2) 1.396(2) 0.4540(10) 0.129 Uiso 0.25 1 d D U P . .
H48A H 0.593745 1.324108 0.426887 0.103 Uiso 0.25 1 d R U P . .
H48B H 0.703005 1.431958 0.409827 0.103 Uiso 0.25 1 d R U P . .
Cl4 Cl 0.7296(15) 1.3613(15) 0.5318(14) 0.166(6) Uiso 0.25 1 d D . P . .
Cl5 Cl 0.6172(15) 1.4754(15) 0.5380(14) 0.166(6) Uiso 0.25 1 d D . P . .
O6' O 0.888(3) 1.568(3) 0.324(2) 0.164(11) Uiso 0.5 1 d . . P A 1
O6 O 0.924(5) 1.564(5) 0.397(4) 0.35(3) Uiso 0.5 1 d . . 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
Ir C13 2.033(9) . ?
Ir N1 2.046(7) . ?
Ir C26 2.062(10) . ?
Ir N2 2.067(7) . ?
Ir P 2.416(2) . ?
Ir Cl1 2.480(2) . ?
Cl2 C3 1.724(11) . ?
Cl3 C16 1.726(11) . ?
P C27 1.827(9) . ?
P C41 1.830(9) . ?
P C34 1.836(9) . ?
O1 C7 1.363(10) . ?
O1 C6 1.408(12) . ?
O2 C20 1.367(10) . ?
O2 C19 1.391(12) . ?
O3 C30 1.349(12) . ?
O3 C33 1.405(14) . ?
O4 C40 1.367(14) . ?
O4 C37 1.387(12) . ?
O5 C44 1.353(11) . ?
O5 C47 1.441(13) . ?
N1 C7 1.328(11) . ?
N1 C1 1.395(11) . ?
N2 C20 1.316(11) . ?
N2 C14 1.385(11) . ?
C1 C2 1.365(12) . ?
C1 C6 1.400(13) . ?
C2 C3 1.380(14) . ?
C2 H2A 0.9300 . ?
C3 C4 1.393(15) . ?
C4 C5 1.353(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.369(14) . ?
C5 H5A 0.9300 . ?
C7 C8 1.424(12) . ?
C8 C9 1.387(12) . ?
C8 C13 1.422(12) . ?
C9 C10 1.378(14) . ?
C9 H9A 0.9300 . ?
C10 C11 1.394(15) . ?
C10 H10A 0.9300 . ?
C11 C12 1.373(13) . ?
C11 H11A 0.9300 . ?
C12 C13 1.399(12) . ?
C12 H12A 0.9300 . ?
C14 C15 1.384(13) . ?
C14 C19 1.390(12) . ?
C15 C16 1.357(13) . ?
C15 H15A 0.9300 . ?
C16 C17 1.394(15) . ?
C17 C18 1.352(15) . ?
C17 H17A 0.9300 . ?
C18 C19 1.387(13) . ?
C18 H18A 0.9300 . ?
C20 C21 1.411(13) . ?
C21 C22 1.394(13) . ?
C21 C26 1.413(12) . ?
C22 C23 1.393(16) . ?
C22 H22A 0.9300 . ?
C23 C24 1.342(17) . ?
C23 H23A 0.9300 . ?
C24 C25 1.409(15) . ?
C24 H24A 0.9300 . ?
C25 C26 1.371(13) . ?
C25 H25A 0.9300 . ?
C27 C28 1.398(12) . ?
C27 C32 1.400(13) . ?
C28 C29 1.377(13) . ?
C28 H28A 0.9300 . ?
C29 C30 1.369(14) . ?
C29 H29A 0.9300 . ?
C30 C31 1.391(14) . ?
C31 C32 1.383(14) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.395(13) . ?
C34 C39 1.422(12) . ?
C35 C36 1.360(14) . ?
C35 H35A 0.9300 . ?
C36 C37 1.399(15) . ?
C36 H36A 0.9300 . ?
C37 C38 1.394(15) . ?
C38 C39 1.366(13) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.379(12) . ?
C41 C46 1.384(11) . ?
C42 C43 1.379(13) . ?
C42 H42A 0.9300 . ?
C43 C44 1.376(13) . ?
C43 H43A 0.9300 . ?
C44 C45 1.384(13) . ?
C45 C46 1.374(12) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 Cl4 1.7798(10) . ?
C48 Cl5 1.7800(10) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?

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
C13 Ir N1 80.7(3) . . ?
C13 Ir C26 88.3(4) . . ?
N1 Ir C26 90.5(3) . . ?
C13 Ir N2 91.3(3) . . ?
N1 Ir N2 167.5(3) . . ?
C26 Ir N2 79.5(3) . . ?
C13 Ir P 97.3(3) . . ?
N1 Ir P 90.2(2) . . ?
C26 Ir P 174.3(3) . . ?
N2 Ir P 100.5(2) . . ?
C13 Ir Cl1 171.6(3) . . ?
N1 Ir Cl1 93.4(2) . . ?
C26 Ir Cl1 85.8(3) . . ?
N2 Ir Cl1 93.40(19) . . ?
P Ir Cl1 88.58(8) . . ?
C27 P C41 101.9(4) . . ?
C27 P C34 104.4(4) . . ?
C41 P C34 103.0(4) . . ?
C27 P Ir 110.2(3) . . ?
C41 P Ir 117.5(3) . . ?
C34 P Ir 118.0(3) . . ?
C7 O1 C6 104.5(7) . . ?
C20 O2 C19 103.8(7) . . ?
C30 O3 C33 118.4(10) . . ?
C40 O4 C37 119.2(11) . . ?
C44 O5 C47 118.3(8) . . ?
C7 N1 C1 106.1(7) . . ?
C7 N1 Ir 112.1(6) . . ?
C1 N1 Ir 141.8(6) . . ?
C20 N2 C14 107.0(7) . . ?
C20 N2 Ir 112.1(6) . . ?
C14 N2 Ir 140.7(6) . . ?
C2 C1 N1 132.8(9) . . ?
C2 C1 C6 119.4(9) . . ?
N1 C1 C6 107.8(8) . . ?
C1 C2 C3 117.2(10) . . ?
C1 C2 H2A 121.4 . . ?
C3 C2 H2A 121.4 . . ?
C2 C3 C4 122.1(10) . . ?
C2 C3 Cl2 119.6(9) . . ?
C4 C3 Cl2 118.2(8) . . ?
C5 C4 C3 121.3(10) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C4 C5 C6 116.2(11) . . ?
C4 C5 H5A 121.9 . . ?
C6 C5 H5A 121.9 . . ?
C5 C6 C1 123.7(10) . . ?
C5 C6 O1 128.5(10) . . ?
C1 C6 O1 107.7(8) . . ?
N1 C7 O1 113.9(8) . . ?
N1 C7 C8 121.4(8) . . ?
O1 C7 C8 124.7(8) . . ?
C9 C8 C13 123.7(9) . . ?
C9 C8 C7 125.0(9) . . ?
C13 C8 C7 111.3(8) . . ?
C10 C9 C8 117.5(10) . . ?
C10 C9 H9A 121.3 . . ?
C8 C9 H9A 121.3 . . ?
C9 C10 C11 121.2(10) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C12 C11 C10 120.1(10) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 121.9(10) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C12 C13 C8 115.5(8) . . ?
C12 C13 Ir 130.0(7) . . ?
C8 C13 Ir 114.3(6) . . ?
C15 C14 N2 134.4(8) . . ?
C15 C14 C19 118.9(9) . . ?
N2 C14 C19 106.7(9) . . ?
C16 C15 C14 117.9(9) . . ?
C16 C15 H15A 121.0 . . ?
C14 C15 H15A 121.0 . . ?
C15 C16 C17 121.9(10) . . ?
C15 C16 Cl3 118.9(8) . . ?
C17 C16 Cl3 119.2(8) . . ?
C18 C17 C16 121.9(10) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C19 115.8(10) . . ?
C17 C18 H18A 122.1 . . ?
C19 C18 H18A 122.1 . . ?
C18 C19 C14 123.4(10) . . ?
C18 C19 O2 127.6(9) . . ?
C14 C19 O2 109.0(8) . . ?
N2 C20 O2 113.4(8) . . ?
N2 C20 C21 122.4(8) . . ?
O2 C20 C21 124.0(8) . . ?
C22 C21 C20 125.8(9) . . ?
C22 C21 C26 122.8(9) . . ?
C20 C21 C26 111.4(8) . . ?
C23 C22 C21 117.6(10) . . ?
C23 C22 H22A 121.2 . . ?
C21 C22 H22A 121.2 . . ?
C24 C23 C22 120.8(11) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 121.2(12) . . ?
C23 C24 H24A 119.4 . . ?
C25 C24 H24A 119.4 . . ?
C26 C25 C24 120.8(11) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 C21 116.7(9) . . ?
C25 C26 Ir 128.7(8) . . ?
C21 C26 Ir 114.4(7) . . ?
C28 C27 C32 116.6(9) . . ?
C28 C27 P 124.2(7) . . ?
C32 C27 P 119.0(7) . . ?
C29 C28 C27 122.1(9) . . ?
C29 C28 H28A 118.9 . . ?
C27 C28 H28A 118.9 . . ?
C30 C29 C28 120.4(10) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
O3 C30 C29 114.8(10) . . ?
O3 C30 C31 125.9(10) . . ?
C29 C30 C31 119.3(10) . . ?
C32 C31 C30 120.3(10) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C31 C32 C27 121.3(9) . . ?
C31 C32 H32A 119.3 . . ?
C27 C32 H32A 119.3 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 117.4(9) . . ?
C35 C34 P 123.8(7) . . ?
C39 C34 P 118.7(7) . . ?
C36 C35 C34 120.7(10) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C35 C36 C37 121.4(11) . . ?
C35 C36 H36A 119.3 . . ?
C37 C36 H36A 119.3 . . ?
O4 C37 C38 126.0(11) . . ?
O4 C37 C36 114.9(12) . . ?
C38 C37 C36 119.2(9) . . ?
C39 C38 C37 119.3(10) . . ?
C39 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 . . ?
C38 C39 C34 121.9(10) . . ?
C38 C39 H39A 119.0 . . ?
C34 C39 H39A 119.0 . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.9(8) . . ?
C42 C41 P 120.9(7) . . ?
C46 C41 P 121.1(7) . . ?
C43 C42 C41 122.0(9) . . ?
C43 C42 H42A 119.0 . . ?
C41 C42 H42A 119.0 . . ?
C44 C43 C42 119.7(9) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
O5 C44 C43 125.7(9) . . ?
O5 C44 C45 115.6(9) . . ?
C43 C44 C45 118.7(9) . . ?
C46 C45 C44 121.1(9) . . ?
C46 C45 H45A 119.4 . . ?
C44 C45 H45A 119.4 . . ?
C45 C46 C41 120.5(9) . . ?
C45 C46 H46A 119.8 . . ?
C41 C46 H46A 119.8 . . ?
O5 C47 H47A 109.5 . . ?
O5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl4 C48 Cl5 92.78(7) . . ?
Cl4 C48 H48A 105.2 . . ?
Cl5 C48 H48A 106.1 . . ?
Cl4 C48 H48B 120.4 . . ?
Cl5 C48 H48B 119.5 . . ?
H48A C48 H48B 110.5 . . ?

_refine_diff_density_max         1.770
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.180

####################################################################### 
# 
# 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_12707_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2298520'
loop_
_audit_author_name
_audit_author_address
' Jhy-Der Chen'
;National Pingtung University
Taiwan
;
_audit_update_record             
;
2023-09-30 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H35 Cl3 Ir N2 O5 P'
_chemical_formula_weight         1037.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.499(3)
_cell_length_b                   14.154(3)
_cell_length_c                   16.193(3)
_cell_angle_alpha                85.480(6)
_cell_angle_beta                 87.279(6)
_cell_angle_gamma                65.482(6)
_cell_volume                     2597.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             1028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_exptl_absorpt_coefficient_mu    2.795
_shelx_estimated_absorpt_T_min   0.335
_shelx_estimated_absorpt_T_max   0.335
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.4674
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35372
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.585
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10226
_reflns_number_gt                8084
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10226
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir -0.00061(2) 0.19905(2) 0.22915(2) 0.03074(8) Uani 1 1 d . . . . .
Cl1 Cl 0.07599(11) 0.25241(10) 0.33927(8) 0.0391(3) Uani 1 1 d . . . . .
Cl2 Cl 0.49006(15) 0.00554(16) 0.12309(14) 0.0852(6) Uani 1 1 d . . . . .
Cl3 Cl 0.2126(2) 0.46651(17) 0.08534(13) 0.0925(7) Uani 1 1 d . . . . .
P P -0.19231(11) 0.33770(10) 0.24162(7) 0.0313(3) Uani 1 1 d . . . . .
O1 O 0.0945(3) -0.0768(3) 0.3828(2) 0.0465(10) Uani 1 1 d . . . . .
O2 O -0.0768(3) 0.1732(3) -0.0091(2) 0.0453(9) Uani 1 1 d . . . . .
O3 O -0.2687(6) 0.7823(4) 0.2496(4) 0.105(2) Uani 1 1 d . . . . .
O4 O -0.4900(5) 0.3080(4) -0.0233(3) 0.0854(16) Uani 1 1 d . . . . .
O5 O -0.4317(5) 0.3383(5) 0.5706(3) 0.0933(17) Uani 1 1 d . . . . .
N1 N -0.0148(3) 0.0760(3) 0.3176(2) 0.0332(9) Uani 1 1 d . . . . .
N2 N -0.0537(3) 0.1517(3) 0.1261(2) 0.0280(9) Uani 1 1 d . . . . .
C1 C 0.1704(4) 0.0802(4) 0.2217(3) 0.0260(10) Uani 1 1 d . . . . .
C2 C 0.2637(4) 0.0813(4) 0.1735(3) 0.0402(13) Uani 1 1 d . . . . .
H2A H 0.252249 0.135115 0.133355 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3734(5) 0.0027(5) 0.1850(4) 0.0492(15) Uani 1 1 d . . . . .
C4 C 0.3958(5) -0.0778(5) 0.2441(4) 0.0637(18) Uani 1 1 d . . . . .
H4A H 0.471458 -0.129550 0.250864 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3041(5) -0.0805(4) 0.2932(4) 0.0557(16) Uani 1 1 d . . . . .
H5A H 0.316876 -0.134219 0.333663 0.067 Uiso 1 1 calc R U . . .
C6 C 0.1917(5) -0.0016(4) 0.2815(3) 0.0385(12) Uani 1 1 d . . . . .
C7 C 0.0901(4) 0.0010(4) 0.3281(3) 0.0351(12) Uani 1 1 d . . . . .
C8 C -0.0885(4) 0.0457(4) 0.3704(3) 0.0332(11) Uani 1 1 d . . . . .
C9 C -0.0193(5) -0.0482(4) 0.4105(3) 0.0382(12) Uani 1 1 d . . . . .
C10 C -0.0609(6) -0.1024(5) 0.4682(4) 0.0519(15) Uani 1 1 d . . . . .
H10A H -0.011447 -0.165624 0.494005 0.062 Uiso 1 1 calc R U . . .
C11 C -0.1796(6) -0.0575(5) 0.4853(4) 0.0587(17) Uani 1 1 d . . . . .
H11A H -0.212113 -0.090118 0.524368 0.070 Uiso 1 1 calc R U . . .
C12 C -0.2516(5) 0.0365(5) 0.4446(4) 0.0559(16) Uani 1 1 d . . . . .
H12A H -0.331800 0.064886 0.456944 0.067 Uiso 1 1 calc R U . . .
C13 C -0.2084(5) 0.0888(4) 0.3867(3) 0.0462(14) Uani 1 1 d . . . . .
H13A H -0.258080 0.150933 0.359452 0.055 Uiso 1 1 calc R U . . .
C14 C 0.0418(4) 0.2848(4) 0.1388(3) 0.0346(12) Uani 1 1 d . . . . .
C15 C 0.1038(5) 0.3469(4) 0.1448(4) 0.0469(14) Uani 1 1 d . . . . .
H15A H 0.123239 0.359031 0.196486 0.056 Uiso 1 1 calc R U . . .
C16 C 0.1359(5) 0.3901(5) 0.0734(4) 0.0559(16) Uani 1 1 d . . . . .
C17 C 0.1110(6) 0.3753(5) -0.0047(4) 0.0631(18) Uani 1 1 d . . . . .
H17A H 0.134155 0.405850 -0.050961 0.076 Uiso 1 1 calc R U . . .
C18 C 0.0513(5) 0.3148(5) -0.0134(3) 0.0504(15) Uani 1 1 d . . . . .
H18A H 0.032729 0.303992 -0.065699 0.060 Uiso 1 1 calc R U . . .
C19 C 0.0187(5) 0.2695(4) 0.0576(3) 0.0389(12) Uani 1 1 d . . . . .
C20 C -0.0364(4) 0.1985(4) 0.0576(3) 0.0386(12) Uani 1 1 d . . . . .
C21 C -0.1071(4) 0.0887(4) 0.1065(3) 0.0386(12) Uani 1 1 d . . . . .
C22 C -0.1227(5) 0.1041(4) 0.0214(3) 0.0428(13) Uani 1 1 d . . . . .
C23 C -0.1772(5) 0.0565(5) -0.0209(4) 0.0570(17) Uani 1 1 d . . . . .
H23A H -0.187817 0.067775 -0.077843 0.068 Uiso 1 1 calc R U . . .
C24 C -0.2153(6) -0.0094(5) 0.0269(4) 0.0625(18) Uani 1 1 d . . . . .
H24A H -0.252724 -0.043655 0.001134 0.075 Uiso 1 1 calc R U . . .
C25 C -0.1999(5) -0.0260(5) 0.1109(4) 0.0557(16) Uani 1 1 d . . . . .
H25A H -0.227793 -0.070327 0.140610 0.067 Uiso 1 1 calc R U . . .
C26 C -0.1435(5) 0.0218(4) 0.1527(4) 0.0453(14) Uani 1 1 d . . . . .
H26A H -0.130957 0.009018 0.209398 0.054 Uiso 1 1 calc R U . . .
C27 C -0.2064(5) 0.4732(4) 0.2322(3) 0.0380(12) Uani 1 1 d . . . . .
C28 C -0.1215(6) 0.4974(4) 0.2613(4) 0.0583(17) Uani 1 1 d . . . . .
H28A H -0.050061 0.443988 0.276968 0.070 Uiso 1 1 calc R U . . .
C29 C -0.1382(7) 0.5994(5) 0.2681(4) 0.074(2) Uani 1 1 d . . . . .
H29A H -0.079064 0.613922 0.289018 0.088 Uiso 1 1 calc R U . . .
C30 C -0.2420(7) 0.6786(5) 0.2441(4) 0.0635(19) Uani 1 1 d . . . . .
C31 C -0.3245(7) 0.6561(5) 0.2127(4) 0.066(2) Uani 1 1 d . . . . .
H31A H -0.393198 0.710492 0.193581 0.080 Uiso 1 1 calc R U . . .
C32 C -0.3120(5) 0.5554(4) 0.2073(3) 0.0523(15) Uani 1 1 d . . . . .
H32A H -0.372724 0.542264 0.187425 0.063 Uiso 1 1 calc R U . . .
C33 C -0.2036(11) 0.8107(7) 0.3026(6) 0.137(4) Uani 1 1 d . . . . .
H33A H -0.232070 0.885126 0.299935 0.205 Uiso 1 1 calc R U . . .
H33B H -0.211907 0.785675 0.358334 0.205 Uiso 1 1 calc R U . . .
H33C H -0.122201 0.780785 0.286000 0.205 Uiso 1 1 calc R U . . .
C34 C -0.2884(4) 0.3341(4) 0.1639(3) 0.0341(12) Uani 1 1 d . . . . .
C35 C -0.2982(5) 0.3863(5) 0.0863(3) 0.0475(14) Uani 1 1 d . . . . .
H35A H -0.258492 0.428887 0.075260 0.057 Uiso 1 1 calc R U . . .
C36 C -0.3652(6) 0.3765(5) 0.0256(4) 0.0591(17) Uani 1 1 d . . . . .
H36A H -0.370519 0.412843 -0.025511 0.071 Uiso 1 1 calc R U . . .
C37 C -0.4252(5) 0.3128(5) 0.0396(3) 0.0544(16) Uani 1 1 d . . . . .
C38 C -0.4145(5) 0.2579(4) 0.1142(3) 0.0460(14) Uani 1 1 d . . . . .
H38A H -0.452350 0.213673 0.124449 0.055 Uiso 1 1 calc R U . . .
C39 C -0.3464(5) 0.2692(4) 0.1743(3) 0.0440(14) Uani 1 1 d . . . . .
H39A H -0.339133 0.230875 0.224646 0.053 Uiso 1 1 calc R U . . .
C40 C -0.5448(8) 0.2380(7) -0.0113(5) 0.100(3) Uani 1 1 d . . . . .
H40A H -0.587755 0.241623 -0.059916 0.150 Uiso 1 1 calc R U . . .
H40B H -0.485871 0.168449 -0.001395 0.150 Uiso 1 1 calc R U . . .
H40C H -0.597766 0.256524 0.035481 0.150 Uiso 1 1 calc R U . . .
C41 C -0.2734(4) 0.3434(4) 0.3405(3) 0.0371(12) Uani 1 1 d . . . . .
C42 C -0.3935(5) 0.3765(5) 0.3464(3) 0.0491(15) Uani 1 1 d . . . . .
H42A H -0.438152 0.399643 0.298690 0.059 Uiso 1 1 calc R U . . .
C43 C -0.4494(6) 0.3758(5) 0.4229(4) 0.0608(17) Uani 1 1 d . . . . .
H43A H -0.530432 0.396887 0.425818 0.073 Uiso 1 1 calc R U . . .
C44 C -0.3854(6) 0.3445(5) 0.4932(4) 0.0602(17) Uani 1 1 d . . . . .
C45 C -0.2659(6) 0.3153(6) 0.4885(4) 0.068(2) Uani 1 1 d . . . . .
H45A H -0.222066 0.295973 0.536636 0.081 Uiso 1 1 calc R U . . .
C46 C -0.2118(5) 0.3145(5) 0.4135(3) 0.0547(16) Uani 1 1 d . . . . .
H46A H -0.130771 0.293983 0.411325 0.066 Uiso 1 1 calc R U . . .
C47 C -0.5547(8) 0.3649(8) 0.5782(5) 0.114(3) Uani 1 1 d . . . . .
H47A H -0.575295 0.357233 0.635406 0.171 Uiso 1 1 calc R U . . .
H47B H -0.597443 0.435698 0.557529 0.171 Uiso 1 1 calc R U . . .
H47C H -0.574119 0.319624 0.546728 0.171 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C14 2.018(5) . ?
Ir N2 2.080(4) . ?
Ir C1 2.106(5) . ?
Ir N1 2.226(4) . ?
Ir Cl1 2.3751(13) . ?
Ir P 2.3972(14) . ?
Cl2 C3 1.742(6) . ?
Cl3 C16 1.743(6) . ?
P C34 1.798(5) . ?
P C41 1.843(5) . ?
P C27 1.846(5) . ?
O1 C7 1.342(6) . ?
O1 C9 1.371(6) . ?
O2 C20 1.347(6) . ?
O2 C22 1.376(7) . ?
O3 C30 1.373(7) . ?
O3 C33 1.397(10) . ?
O4 C37 1.354(7) . ?
O4 C40 1.417(9) . ?
O5 C44 1.367(7) . ?
O5 C47 1.424(9) . ?
N1 C7 1.308(6) . ?
N1 C8 1.400(6) . ?
N2 C20 1.302(6) . ?
N2 C21 1.379(6) . ?
C1 C2 1.377(7) . ?
C1 C6 1.393(6) . ?
C2 C3 1.370(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.372(8) . ?
C4 C5 1.375(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.395(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.435(7) . ?
C8 C9 1.379(7) . ?
C8 C13 1.385(7) . ?
C9 C10 1.379(7) . ?
C10 C11 1.374(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.392(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.376(7) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.403(7) . ?
C14 C19 1.412(7) . ?
C15 C16 1.386(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.368(9) . ?
C17 C18 1.366(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.398(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.435(7) . ?
C21 C26 1.369(7) . ?
C21 C22 1.389(7) . ?
C22 C23 1.372(8) . ?
C23 C24 1.384(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.372(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.387(7) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.356(8) . ?
C27 C32 1.400(7) . ?
C28 C29 1.382(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.365(9) . ?
C29 H29A 0.9300 . ?
C30 C31 1.330(9) . ?
C31 C32 1.377(9) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C39 1.384(7) . ?
C34 C35 1.390(7) . ?
C35 C36 1.371(8) . ?
C35 H35A 0.9300 . ?
C36 C37 1.393(8) . ?
C36 H36A 0.9300 . ?
C37 C38 1.365(8) . ?
C38 C39 1.383(7) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.376(7) . ?
C41 C46 1.381(7) . ?
C42 C43 1.394(8) . ?
C42 H42A 0.9300 . ?
C43 C44 1.358(9) . ?
C43 H43A 0.9300 . ?
C44 C45 1.374(9) . ?
C45 C46 1.361(8) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

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
C14 Ir N2 80.17(17) . . ?
C14 Ir C1 89.94(18) . . ?
N2 Ir C1 92.07(15) . . ?
C14 Ir N1 167.63(17) . . ?
N2 Ir N1 95.63(14) . . ?
C1 Ir N1 78.53(16) . . ?
C14 Ir Cl1 95.67(15) . . ?
N2 Ir Cl1 174.53(10) . . ?
C1 Ir Cl1 84.34(12) . . ?
N1 Ir Cl1 87.71(11) . . ?
C14 Ir P 89.93(14) . . ?
N2 Ir P 90.24(10) . . ?
C1 Ir P 177.63(12) . . ?
N1 Ir P 101.77(11) . . ?
Cl1 Ir P 93.31(5) . . ?
C34 P C41 105.2(2) . . ?
C34 P C27 104.2(2) . . ?
C41 P C27 98.2(2) . . ?
C34 P Ir 110.82(17) . . ?
C41 P Ir 117.81(16) . . ?
C27 P Ir 118.73(18) . . ?
C7 O1 C9 104.6(4) . . ?
C20 O2 C22 105.1(4) . . ?
C30 O3 C33 118.9(7) . . ?
C37 O4 C40 117.3(5) . . ?
C44 O5 C47 118.1(6) . . ?
C7 N1 C8 104.8(4) . . ?
C7 N1 Ir 108.7(3) . . ?
C8 N1 Ir 146.4(3) . . ?
C20 N2 C21 108.0(4) . . ?
C20 N2 Ir 111.9(3) . . ?
C21 N2 Ir 140.0(3) . . ?
C2 C1 C6 118.2(5) . . ?
C2 C1 Ir 127.8(4) . . ?
C6 C1 Ir 113.5(3) . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 122.7(5) . . ?
C2 C3 Cl2 118.9(5) . . ?
C4 C3 Cl2 118.4(5) . . ?
C3 C4 C5 118.6(5) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C4 C5 C6 119.2(5) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C1 C6 C5 121.5(5) . . ?
C1 C6 C7 115.1(4) . . ?
C5 C6 C7 123.4(5) . . ?
N1 C7 O1 114.8(4) . . ?
N1 C7 C6 123.0(4) . . ?
O1 C7 C6 122.1(4) . . ?
C9 C8 C13 118.9(5) . . ?
C9 C8 N1 107.4(4) . . ?
C13 C8 N1 133.7(5) . . ?
O1 C9 C8 108.5(4) . . ?
O1 C9 C10 127.2(5) . . ?
C8 C9 C10 124.3(5) . . ?
C11 C10 C9 116.1(5) . . ?
C11 C10 H10A 121.9 . . ?
C9 C10 H10A 121.9 . . ?
C10 C11 C12 120.6(5) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C13 C12 C11 122.3(6) . . ?
C13 C12 H12A 118.8 . . ?
C11 C12 H12A 118.8 . . ?
C12 C13 C8 117.7(5) . . ?
C12 C13 H13A 121.1 . . ?
C8 C13 H13A 121.1 . . ?
C15 C14 C19 115.7(5) . . ?
C15 C14 Ir 128.8(4) . . ?
C19 C14 Ir 114.9(4) . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C17 C16 C15 123.5(6) . . ?
C17 C16 Cl3 119.2(5) . . ?
C15 C16 Cl3 117.2(5) . . ?
C18 C17 C16 118.7(5) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
C17 C18 C19 119.0(6) . . ?
C17 C18 H18A 120.5 . . ?
C19 C18 H18A 120.5 . . ?
C18 C19 C14 123.3(5) . . ?
C18 C19 C20 125.0(5) . . ?
C14 C19 C20 111.6(4) . . ?
N2 C20 O2 112.5(5) . . ?
N2 C20 C19 121.3(4) . . ?
O2 C20 C19 126.2(5) . . ?
C26 C21 N2 133.4(5) . . ?
C26 C21 C22 120.8(5) . . ?
N2 C21 C22 105.9(5) . . ?
C23 C22 O2 128.6(5) . . ?
C23 C22 C21 122.9(6) . . ?
O2 C22 C21 108.5(5) . . ?
C22 C23 C24 115.6(6) . . ?
C22 C23 H23A 122.2 . . ?
C24 C23 H23A 122.2 . . ?
C25 C24 C23 122.2(6) . . ?
C25 C24 H24A 118.9 . . ?
C23 C24 H24A 118.9 . . ?
C24 C25 C26 121.5(6) . . ?
C24 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C21 C26 C25 116.9(6) . . ?
C21 C26 H26A 121.5 . . ?
C25 C26 H26A 121.5 . . ?
C28 C27 C32 117.7(5) . . ?
C28 C27 P 120.6(4) . . ?
C32 C27 P 120.9(4) . . ?
C27 C28 C29 121.8(6) . . ?
C27 C28 H28A 119.1 . . ?
C29 C28 H28A 119.1 . . ?
C30 C29 C28 119.7(7) . . ?
C30 C29 H29A 120.2 . . ?
C28 C29 H29A 120.2 . . ?
C31 C30 C29 119.2(6) . . ?
C31 C30 O3 116.3(7) . . ?
C29 C30 O3 124.5(8) . . ?
C30 C31 C32 122.5(6) . . ?
C30 C31 H31A 118.7 . . ?
C32 C31 H31A 118.7 . . ?
C31 C32 C27 119.0(6) . . ?
C31 C32 H32A 120.5 . . ?
C27 C32 H32A 120.5 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 115.7(5) . . ?
C39 C34 P 121.6(4) . . ?
C35 C34 P 122.4(4) . . ?
C36 C35 C34 121.6(5) . . ?
C36 C35 H35A 119.2 . . ?
C34 C35 H35A 119.2 . . ?
C35 C36 C37 120.9(5) . . ?
C35 C36 H36A 119.5 . . ?
C37 C36 H36A 119.5 . . ?
O4 C37 C38 123.7(6) . . ?
O4 C37 C36 117.2(5) . . ?
C38 C37 C36 119.1(5) . . ?
C37 C38 C39 118.8(5) . . ?
C37 C38 H38A 120.6 . . ?
C39 C38 H38A 120.6 . . ?
C38 C39 C34 123.9(5) . . ?
C38 C39 H39A 118.0 . . ?
C34 C39 H39A 118.0 . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.3(5) . . ?
C42 C41 P 123.7(4) . . ?
C46 C41 P 119.0(4) . . ?
C41 C42 C43 120.9(5) . . ?
C41 C42 H42A 119.5 . . ?
C43 C42 H42A 119.5 . . ?
C44 C43 C42 120.0(6) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 O5 124.2(6) . . ?
C43 C44 C45 119.6(6) . . ?
O5 C44 C45 116.1(6) . . ?
C46 C45 C44 120.0(6) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C41 122.0(6) . . ?
C45 C46 H46A 119.0 . . ?
C41 C46 H46A 119.0 . . ?
O5 C47 H47A 109.5 . . ?
O5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

_refine_diff_density_max         1.703
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.117



