# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_8053
_database_code_depnum_ccdc_archive 'CCDC 2123873'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2021-11-23 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

# Compound [LH-Ir][Cl]

_audit_creation_date             2021-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C23 H42 Ir N4 O P2, Cl'
_chemical_formula_sum            'C23 H42 Cl Ir N4 O P2'
_chemical_formula_weight         680.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   17.5330(4)
_cell_length_b                   8.12170(10)
_cell_length_c                   21.3907(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.630(3)
_cell_angle_gamma                90
_cell_volume                     2831.50(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46666
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.524
_exptl_absorpt_coefficient_mu    4.944
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       plank
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            84420
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.499
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris Pilatus3 R 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  74.00   0.50    5.00    --   -5.29  19.00 -30.00  176
  2  ω     -9.00  59.00   0.50    5.00    --    4.97  57.00 -60.00  136
  3  ω     -5.00  83.00   0.50    5.00    --    4.97  37.00  60.00  176
  4  ω     -9.00  59.00   0.50    5.00    --    4.97  57.00 150.00  136
  5  ω    -16.00  25.00   0.50    5.00    --    4.97  77.00   0.00   82
  6  ω    -14.00  72.00   0.50    5.00    --   -5.29  37.00 -60.00  172
  7  ω    -16.00  25.00   0.50    5.00    --    4.97  77.00 -90.00   82
  8  ω    -16.00  25.00   0.50    5.00    --    4.97  77.00-150.00   82
  9  ω    -59.00  19.00   0.50    5.00    --    4.97 -57.00-150.00  156
 10  ω    -25.00  26.00   0.50    5.00    --    4.97 -77.00  60.00  102
 11  ω    -25.00  26.00   0.50    5.00    --    4.97 -77.00 120.00  102
 12  ω    -25.00  26.00   0.50    5.00    --    4.97 -77.00   0.00  102
 13  ω    -25.00  26.00   0.50    5.00    --    4.97 -77.00 -90.00  102
 14  ω    -27.00  -2.00   0.50    5.00    --   -5.29  77.00 120.00   50
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0431287000
_diffrn_orient_matrix_UB_12      -0.0066970000
_diffrn_orient_matrix_UB_13      -0.0094155000
_diffrn_orient_matrix_UB_21      -0.0049419000
_diffrn_orient_matrix_UB_22      0.0047014000
_diffrn_orient_matrix_UB_23      -0.0343890000
_diffrn_orient_matrix_UB_31      0.0030629000
_diffrn_orient_matrix_UB_32      -0.0869533000
_diffrn_orient_matrix_UB_33      -0.0011398000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_number_gt                6532
_reflns_number_total             7021
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  
;
SHELXL v2018/3 (Sheldrick, 2015)
;
_computing_structure_solution    
;
SHELXT v2014/4 (Sheldrick, 2015)
;
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         7021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0150
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²+1.6915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0335
_refine_ls_wR_factor_ref         0.0340
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.76092(2) 0.67432(2) 0.63063(2) 0.01126(2) Uani 1 1 d . . . . .
P1 P 0.65911(3) 0.61162(5) 0.67267(2) 0.01372(8) Uani 1 1 d . . . . .
P2 P 0.85466(3) 0.66524(5) 0.57761(2) 0.01123(8) Uani 1 1 d . . . . .
O1 O 0.82272(9) 0.98128(19) 0.70834(8) 0.0366(4) Uani 1 1 d . . . . .
N1 N 0.69450(9) 0.46231(17) 0.58382(7) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.58567(10) 0.32281(17) 0.58247(7) 0.0179(3) Uani 1 1 d . . . . .
H2 H 0.542043 0.293516 0.590826 0.021 Uiso 1 1 calc R . . . .
N3 N 0.73580(9) 0.58114(17) 0.45288(7) 0.0150(3) Uani 1 1 d . . . . .
H3 H 0.701293 0.656823 0.455705 0.018 Uiso 1 1 calc R . . . .
N4 N 0.84804(9) 0.42593(17) 0.48027(7) 0.0173(3) Uani 1 1 d . . . . .
C1 C 0.63354(10) 0.4552(2) 0.60752(8) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.68525(11) 0.3280(2) 0.54225(8) 0.0167(3) Uani 1 1 d . . . . .
H2a H 0.719674 0.300171 0.518401 0.020 Uiso 1 1 calc R . . . .
C3 C 0.61805(11) 0.2422(2) 0.54135(9) 0.0187(3) Uani 1 1 d . . . . .
H3a H 0.597276 0.144187 0.516726 0.022 Uiso 1 1 calc R . . . .
C4 C 0.69198(12) 0.4933(2) 0.75306(9) 0.0223(4) Uani 1 1 d . . . . .
C5 C 0.62029(14) 0.4199(3) 0.76808(10) 0.0313(5) Uani 1 1 d . . . . .
H5a H 0.588589 0.508829 0.777903 0.047 Uiso 1 1 calc GR . . . .
H5b H 0.641437 0.346420 0.807034 0.047 Uiso 1 1 calc GR . . . .
H5c H 0.584861 0.357513 0.728939 0.047 Uiso 1 1 calc GR . . . .
C6 C 0.74313(15) 0.6064(3) 0.81065(10) 0.0337(5) Uani 1 1 d . . . . .
H6a H 0.787747 0.655421 0.799704 0.051 Uiso 1 1 calc GR . . . .
H6b H 0.766229 0.542192 0.852196 0.051 Uiso 1 1 calc GR . . . .
H6c H 0.708086 0.693923 0.816860 0.051 Uiso 1 1 calc GR . . . .
C7 C 0.74766(15) 0.3541(3) 0.74525(10) 0.0336(5) Uani 1 1 d . . . . .
H7a H 0.715161 0.278407 0.709756 0.050 Uiso 1 1 calc GR . . . .
H7b H 0.771385 0.294031 0.787791 0.050 Uiso 1 1 calc GR . . . .
H7c H 0.791812 0.401551 0.733231 0.050 Uiso 1 1 calc GR . . . .
C8 C 0.57141(11) 0.7548(2) 0.65717(8) 0.0171(3) Uani 1 1 d . . . . .
C9 C 0.56687(12) 0.8516(2) 0.59396(10) 0.0236(4) Uani 1 1 d . . . . .
H9a H 0.618279 0.911926 0.603124 0.035 Uiso 1 1 calc GR . . . .
H9b H 0.521075 0.929680 0.581904 0.035 Uiso 1 1 calc GR . . . .
H9c H 0.558371 0.774876 0.556634 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.48971(12) 0.6669(2) 0.64384(10) 0.0244(4) Uani 1 1 d . . . . .
H10a H 0.479521 0.588436 0.606827 0.037 Uiso 1 1 calc GR . . . .
H10b H 0.445289 0.748130 0.631705 0.037 Uiso 1 1 calc GR . . . .
H10c H 0.492011 0.607813 0.684442 0.037 Uiso 1 1 calc GR . . . .
C11 C 0.59051(13) 0.8750(3) 0.71641(10) 0.0265(4) Uani 1 1 d . . . . .
H11a H 0.586995 0.816851 0.755415 0.040 Uiso 1 1 calc GR . . . .
H11b H 0.550736 0.965444 0.703829 0.040 Uiso 1 1 calc GR . . . .
H11c H 0.645986 0.919296 0.727808 0.040 Uiso 1 1 calc GR . . . .
C12 C 0.81141(10) 0.54799(19) 0.50007(8) 0.0127(3) Uani 1 1 d . . . . .
C13 C 0.72352(11) 0.4750(2) 0.40033(8) 0.0197(4) Uani 1 1 d . . . . .
H13 H 0.676569 0.468216 0.359952 0.024 Uiso 1 1 calc R . . . .
C14 C 0.79262(12) 0.3810(2) 0.41801(9) 0.0210(4) Uani 1 1 d . . . . .
H14 H 0.801413 0.295797 0.390989 0.025 Uiso 1 1 calc R . . . .
C15 C 0.88305(11) 0.8621(2) 0.54484(9) 0.0173(3) Uani 1 1 d . . . . .
C16 C 0.91462(13) 0.8297(2) 0.48757(10) 0.0225(4) Uani 1 1 d . . . . .
H16a H 0.965037 0.764144 0.504745 0.034 Uiso 1 1 calc GR . . . .
H16b H 0.926047 0.934868 0.470319 0.034 Uiso 1 1 calc GR . . . .
H16c H 0.872841 0.769450 0.451229 0.034 Uiso 1 1 calc GR . . . .
C17 C 0.80480(13) 0.9676(2) 0.51750(10) 0.0239(4) Uani 1 1 d . . . . .
H17a H 0.762287 0.907187 0.481757 0.036 Uiso 1 1 calc GR . . . .
H17b H 0.816949 1.070850 0.499366 0.036 Uiso 1 1 calc GR . . . .
H17c H 0.785296 0.991833 0.553954 0.036 Uiso 1 1 calc GR . . . .
C18 C 0.94881(13) 0.9577(2) 0.60164(10) 0.0257(4) Uani 1 1 d . . . . .
H18a H 0.929834 0.974957 0.638884 0.039 Uiso 1 1 calc GR . . . .
H18b H 0.958409 1.064573 0.584546 0.039 Uiso 1 1 calc GR . . . .
H18c H 0.999998 0.894434 0.617605 0.039 Uiso 1 1 calc GR . . . .
C19 C 0.94681(11) 0.5456(2) 0.63161(8) 0.0181(3) Uani 1 1 d . . . . .
C20 C 0.98070(12) 0.6239(3) 0.70230(9) 0.0250(4) Uani 1 1 d . . . . .
H20a H 1.000363 0.735473 0.699223 0.037 Uiso 1 1 calc GR . . . .
H20b H 1.026181 0.557069 0.731962 0.037 Uiso 1 1 calc GR . . . .
H20c H 0.937083 0.629040 0.720594 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.91585(13) 0.3719(2) 0.63935(9) 0.0239(4) Uani 1 1 d . . . . .
H21a H 0.873100 0.380544 0.658488 0.036 Uiso 1 1 calc GR . . . .
H21b H 0.961587 0.306135 0.669303 0.036 Uiso 1 1 calc GR . . . .
H21c H 0.893179 0.318760 0.595180 0.036 Uiso 1 1 calc GR . . . .
C22 C 1.01611(12) 0.5317(3) 0.60406(9) 0.0256(4) Uani 1 1 d . . . . .
H22a H 0.994372 0.484128 0.558787 0.038 Uiso 1 1 calc GR . . . .
H22b H 1.059682 0.460722 0.633673 0.038 Uiso 1 1 calc GR . . . .
H22c H 1.038438 0.641399 0.602171 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.80097(11) 0.8615(2) 0.67777(9) 0.0203(4) Uani 1 1 d . . . . .
Cl1 Cl 0.42618(3) 0.20604(6) 0.59685(3) 0.02674(10) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.3318(4) . ?
Ir1 P2 2.3169(4) . ?
Ir1 N1 2.1128(14) . ?
Ir1 C23 1.8161(18) . ?
P1 C1 1.8154(17) . ?
P1 C4 1.8663(17) . ?
P1 C8 1.8575(17) . ?
P2 C12 1.8182(16) . ?
P2 C15 1.8851(17) . ?
P2 C19 1.8744(17) . ?
O1 C23 1.156(2) . ?
N1 C1 1.342(2) . ?
N1 C2 1.379(2) . ?
N2 C1 1.348(2) . ?
N2 C3 1.376(2) . ?
N3 C12 1.365(2) . ?
N3 C13 1.369(2) . ?
N4 C12 1.332(2) . ?
N4 C14 1.377(2) . ?
C2 C3 1.363(3) . ?
C4 C5 1.528(3) . ?
C4 C6 1.534(3) . ?
C4 C7 1.542(3) . ?
C8 C9 1.541(2) . ?
C8 C10 1.530(3) . ?
C8 C11 1.536(2) . ?
C13 C14 1.362(3) . ?
C15 C16 1.542(2) . ?
C15 C17 1.538(3) . ?
C15 C18 1.541(3) . ?
C19 C20 1.543(2) . ?
C19 C21 1.542(3) . ?
C19 C22 1.538(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ir1 P1 164.553(15) . . ?
N1 Ir1 P1 68.79(4) . . ?
N1 Ir1 P2 96.23(4) . . ?
C23 Ir1 P1 99.38(6) . . ?
C23 Ir1 P2 95.71(6) . . ?
C23 Ir1 N1 167.96(7) . . ?
C1 P1 Ir1 82.20(5) . . ?
C1 P1 C4 104.59(8) . . ?
C1 P1 C8 110.30(8) . . ?
C4 P1 Ir1 116.58(6) . . ?
C8 P1 Ir1 119.71(6) . . ?
C8 P1 C4 116.17(8) . . ?
C12 P2 Ir1 109.31(5) . . ?
C12 P2 C15 100.58(7) . . ?
C12 P2 C19 105.40(7) . . ?
C15 P2 Ir1 119.16(6) . . ?
C19 P2 Ir1 108.70(6) . . ?
C19 P2 C15 112.54(8) . . ?
C1 N1 Ir1 103.43(10) . . ?
C1 N1 C2 106.80(14) . . ?
C2 N1 Ir1 149.74(12) . . ?
C1 N2 C3 106.89(14) . . ?
C12 N3 C13 107.39(14) . . ?
C12 N4 C14 104.69(15) . . ?
N1 C1 P1 104.73(12) . . ?
N1 C1 N2 110.48(14) . . ?
N2 C1 P1 143.59(13) . . ?
C3 C2 N1 108.01(15) . . ?
C2 C3 N2 107.82(15) . . ?
C5 C4 P1 113.32(14) . . ?
C5 C4 C6 110.32(16) . . ?
C5 C4 C7 109.87(17) . . ?
C6 C4 P1 108.79(13) . . ?
C6 C4 C7 108.67(18) . . ?
C7 C4 P1 105.69(12) . . ?
C9 C8 P1 104.34(12) . . ?
C10 C8 P1 113.44(12) . . ?
C10 C8 C9 109.42(15) . . ?
C10 C8 C11 110.78(15) . . ?
C11 C8 P1 109.65(12) . . ?
C11 C8 C9 108.95(15) . . ?
N3 C12 P2 122.42(12) . . ?
N4 C12 P2 126.29(13) . . ?
N4 C12 N3 111.25(14) . . ?
C14 C13 N3 105.68(15) . . ?
C13 C14 N4 111.00(15) . . ?
C16 C15 P2 111.83(11) . . ?
C17 C15 P2 107.03(12) . . ?
C17 C15 C16 108.92(15) . . ?
C17 C15 C18 108.82(15) . . ?
C18 C15 P2 110.95(12) . . ?
C18 C15 C16 109.22(15) . . ?
C20 C19 P2 108.85(12) . . ?
C21 C19 P2 106.43(12) . . ?
C21 C19 C20 107.20(15) . . ?
C22 C19 P2 115.16(12) . . ?
C22 C19 C20 109.42(15) . . ?
C22 C19 C21 109.47(15) . . ?
O1 C23 Ir1 176.47(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 Cl1 0.88 2.20 3.0738(16) 171.7 . yes
N3 H3 Cl1 0.88 2.38 3.1555(15) 147.7 3_666 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.822
_oxdiff_exptl_absorpt_empirical_full_min 0.780
####################################################################### 
# 
# 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_8059
_database_code_depnum_ccdc_archive 'CCDC 2123871'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2021-11-23 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

# Compound [LH-Ir][I]

_audit_creation_date             2021-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C23 H42 Ir N4 O P2, I'
_chemical_formula_sum            'C23 H42 I Ir N4 O P2'
_chemical_formula_weight         771.64

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'
I I -0.4742 1.8119 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   17.9499(6)
_cell_length_b                   8.1504(2)
_cell_length_c                   21.5003(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.968(4)
_cell_angle_gamma                90
_cell_volume                     2937.18(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25274
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.329
_exptl_absorpt_coefficient_mu    5.727
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_color             yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       plank
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57828
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.430
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris Pilatus3 R 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  25.00   0.50   10.00    --   11.28  77.00 -60.00   88
  2  ω    -19.00  25.00   0.50   10.00    --   11.28  77.00-150.00   88
  3  ω    -42.00  25.00   0.50   10.00    --  -11.59  77.00 -90.00  134
  4  ω    -42.00  25.00   0.50   10.00    --  -11.59  77.00   0.00  134
  5  ω    -70.00  21.00   0.50   10.00    --   11.28 -37.00-180.00  182
  6  ω    -70.00  21.00   0.50   10.00    --   11.28 -37.00  90.00  182
  7  ω    -25.00  19.00   0.50   10.00    --  -11.59 -77.00   0.00   88
  8  ω    -25.00  19.00   0.50   10.00    --  -11.59 -77.00 -60.00   88
  9  ω    -59.00  -1.00   0.50   10.00    --  -11.59 -57.00  60.00  116
 10  ω    -59.00  13.00   0.50   10.00    --  -11.59 -57.00 150.00  144
 11  ω    -93.00  13.00   0.50   10.00    --  -11.59 -37.00-120.00  212
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0019237000
_diffrn_orient_matrix_UB_12      -0.0027611000
_diffrn_orient_matrix_UB_13      -0.0335184000
_diffrn_orient_matrix_UB_21      0.0219851000
_diffrn_orient_matrix_UB_22      0.0742015000
_diffrn_orient_matrix_UB_23      0.0048963000
_diffrn_orient_matrix_UB_31      0.0360958000
_diffrn_orient_matrix_UB_32      -0.0454099000
_diffrn_orient_matrix_UB_33      0.0100762000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_number_gt                6523
_reflns_number_total             7274
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         7274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0216
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+2.2242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0478
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.76706(2) 0.34602(2) 0.63100(2) 0.01142(3) Uani 1 1 d . . . . .
P1 P 0.66686(4) 0.41217(8) 0.67234(3) 0.01376(13) Uani 1 1 d . . . . .
P2 P 0.86118(4) 0.35139(7) 0.58022(3) 0.01186(13) Uani 1 1 d . . . . .
O1 O 0.82698(12) 0.0438(3) 0.71052(12) 0.0368(6) Uani 1 1 d . . . . .
N1 N 0.59707(13) 0.6960(3) 0.58082(12) 0.0187(5) Uani 1 1 d . . . . .
H1 H 0.554490 0.726288 0.589107 0.022 Uiso 1 1 calc R . . . .
N2 N 0.70256(12) 0.5567(2) 0.58275(10) 0.0128(4) Uani 1 1 d . . . . .
N3 N 0.74878(12) 0.4296(3) 0.45588(11) 0.0160(4) Uani 1 1 d . . . . .
H3 H 0.715822 0.352842 0.459029 0.019 Uiso 1 1 calc R . . . .
N4 N 0.85561(13) 0.5883(3) 0.48227(11) 0.0173(5) Uani 1 1 d . . . . .
C1 C 0.64355(15) 0.5659(3) 0.60717(13) 0.0147(5) Uani 1 1 d . . . . .
C2 C 0.62785(16) 0.7731(3) 0.53866(14) 0.0192(5) Uani 1 1 d . . . . .
H2 H 0.607220 0.869106 0.513272 0.023 Uiso 1 1 calc R . . . .
C3 C 0.69328(15) 0.6872(3) 0.53982(13) 0.0160(5) Uani 1 1 d . . . . .
H3A H 0.726651 0.712627 0.515399 0.019 Uiso 1 1 calc R . . . .
C4 C 0.58132(15) 0.2704(3) 0.65708(14) 0.0169(5) Uani 1 1 d . . . . .
C5 C 0.57156(18) 0.1882(4) 0.59066(16) 0.0301(7) Uani 1 1 d . . . . .
H5A H 0.557224 0.271059 0.555288 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.529332 0.105295 0.580404 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.621861 0.135664 0.593750 0.045 Uiso 1 1 calc GR . . . .
C6 C 0.6029(2) 0.1408(4) 0.71209(17) 0.0344(8) Uani 1 1 d . . . . .
H6A H 0.655140 0.093582 0.717704 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.562482 0.053983 0.699881 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.604991 0.191814 0.753958 0.052 Uiso 1 1 calc GR . . . .
C7 C 0.50272(19) 0.3541(4) 0.6511(2) 0.0395(9) Uani 1 1 d . . . . .
H7A H 0.507265 0.401349 0.694213 0.059 Uiso 1 1 calc GR . . . .
H7B H 0.459493 0.273199 0.637593 0.059 Uiso 1 1 calc GR . . . .
H7C H 0.491087 0.441456 0.617616 0.059 Uiso 1 1 calc GR . . . .
C8 C 0.69880(18) 0.5319(3) 0.75170(14) 0.0231(6) Uani 1 1 d . . . . .
C9 C 0.6285(2) 0.6116(4) 0.76496(16) 0.0330(7) Uani 1 1 d . . . . .
H9A H 0.596421 0.675108 0.725838 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.648775 0.684511 0.803622 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.595278 0.525965 0.773901 0.050 Uiso 1 1 calc GR . . . .
C10 C 0.74469(18) 0.4182(4) 0.80901(14) 0.0292(7) Uani 1 1 d . . . . .
H10A H 0.708618 0.333707 0.814381 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.766478 0.482033 0.850216 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.788434 0.365914 0.799246 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.7550(2) 0.6661(4) 0.74395(17) 0.0405(9) Uani 1 1 d . . . . .
H11A H 0.800963 0.615026 0.737238 0.061 Uiso 1 1 calc GR . . . .
H11B H 0.773458 0.733934 0.784235 0.061 Uiso 1 1 calc GR . . . .
H11C H 0.726357 0.734951 0.705419 0.061 Uiso 1 1 calc GR . . . .
C12 C 0.82125(14) 0.4664(3) 0.50284(12) 0.0130(5) Uani 1 1 d . . . . .
C13 C 0.73648(16) 0.5327(3) 0.40323(13) 0.0207(6) Uani 1 1 d . . . . .
H13 H 0.691389 0.536151 0.363023 0.025 Uiso 1 1 calc R . . . .
C14 C 0.80257(16) 0.6298(3) 0.42052(14) 0.0210(6) Uani 1 1 d . . . . .
H14 H 0.810786 0.714827 0.393428 0.025 Uiso 1 1 calc R . . . .
C15 C 0.94959(15) 0.4720(3) 0.63371(13) 0.0176(5) Uani 1 1 d . . . . .
C16 C 1.01745(15) 0.4844(4) 0.60662(14) 0.0242(6) Uani 1 1 d . . . . .
H16A H 1.039151 0.374836 0.605016 0.036 Uiso 1 1 calc GR . . . .
H16B H 1.059654 0.555223 0.635814 0.036 Uiso 1 1 calc GR . . . .
H16C H 0.997021 0.531234 0.561663 0.036 Uiso 1 1 calc GR . . . .
C17 C 0.91880(17) 0.6457(3) 0.63980(15) 0.0220(6) Uani 1 1 d . . . . .
H17A H 0.898201 0.697173 0.595702 0.033 Uiso 1 1 calc GR . . . .
H17B H 0.962627 0.712007 0.669595 0.033 Uiso 1 1 calc GR . . . .
H17C H 0.876018 0.638389 0.657956 0.033 Uiso 1 1 calc GR . . . .
C18 C 0.98043(16) 0.3972(4) 0.70389(14) 0.0229(6) Uani 1 1 d . . . . .
H18A H 0.937097 0.394203 0.721528 0.034 Uiso 1 1 calc GR . . . .
H18B H 1.024332 0.464297 0.733124 0.034 Uiso 1 1 calc GR . . . .
H18C H 0.999542 0.285457 0.701830 0.034 Uiso 1 1 calc GR . . . .
C19 C 0.89088(15) 0.1539(3) 0.54969(14) 0.0166(5) Uani 1 1 d . . . . .
C20 C 0.81601(16) 0.0454(3) 0.52310(15) 0.0225(6) Uani 1 1 d . . . . .
H20A H 0.796348 0.021686 0.559200 0.034 Uiso 1 1 calc GR . . . .
H20B H 0.829392 -0.057629 0.506043 0.034 Uiso 1 1 calc GR . . . .
H20C H 0.774572 0.102988 0.487103 0.034 Uiso 1 1 calc GR . . . .
C21 C 0.92219(18) 0.1837(3) 0.49262(15) 0.0232(6) Uani 1 1 d . . . . .
H21A H 0.881718 0.242534 0.456336 0.035 Uiso 1 1 calc GR . . . .
H21B H 0.933674 0.078190 0.476148 0.035 Uiso 1 1 calc GR . . . .
H21C H 0.971093 0.249467 0.509091 0.035 Uiso 1 1 calc GR . . . .
C22 C 0.95460(16) 0.0618(3) 0.60646(15) 0.0232(6) Uani 1 1 d . . . . .
H22A H 1.003455 0.127686 0.622830 0.035 Uiso 1 1 calc GR . . . .
H22B H 0.966100 -0.043627 0.589880 0.035 Uiso 1 1 calc GR . . . .
H22C H 0.934883 0.042544 0.642851 0.035 Uiso 1 1 calc GR . . . .
C23 C 0.80589(16) 0.1619(3) 0.67941(15) 0.0217(6) Uani 1 1 d . . . . .
I1 I 0.58061(2) 0.17375(2) 0.40379(2) 0.01926(5) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.3367(6) . ?
Ir1 P2 2.3171(6) . ?
Ir1 N2 2.123(2) . ?
Ir1 C23 1.817(3) . ?
P1 C1 1.814(3) . ?
P1 C4 1.854(3) . ?
P1 C8 1.868(3) . ?
P2 C12 1.818(3) . ?
P2 C15 1.871(3) . ?
P2 C19 1.885(3) . ?
O1 C23 1.156(3) . ?
N1 C1 1.343(3) . ?
N1 C2 1.371(3) . ?
N2 C1 1.342(3) . ?
N2 C3 1.379(3) . ?
N3 C12 1.364(3) . ?
N3 C13 1.363(3) . ?
N4 C12 1.326(3) . ?
N4 C14 1.371(3) . ?
C2 C3 1.360(4) . ?
C4 C5 1.530(4) . ?
C4 C6 1.529(4) . ?
C4 C7 1.530(4) . ?
C8 C9 1.535(4) . ?
C8 C10 1.526(4) . ?
C8 C11 1.537(4) . ?
C13 C14 1.362(4) . ?
C15 C16 1.530(4) . ?
C15 C17 1.543(4) . ?
C15 C18 1.535(4) . ?
C19 C20 1.538(4) . ?
C19 C21 1.541(4) . ?
C19 C22 1.537(4) . ?

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
P2 Ir1 P1 164.84(2) . . ?
N2 Ir1 P1 68.89(6) . . ?
N2 Ir1 P2 96.69(6) . . ?
C23 Ir1 P1 99.34(9) . . ?
C23 Ir1 P2 95.20(9) . . ?
C23 Ir1 N2 168.06(10) . . ?
C1 P1 Ir1 82.05(8) . . ?
C1 P1 C4 110.26(12) . . ?
C1 P1 C8 104.79(12) . . ?
C4 P1 Ir1 119.36(9) . . ?
C4 P1 C8 116.81(12) . . ?
C8 P1 Ir1 116.19(9) . . ?
C12 P2 Ir1 109.01(8) . . ?
C12 P2 C15 105.17(11) . . ?
C12 P2 C19 100.92(12) . . ?
C15 P2 Ir1 108.74(9) . . ?
C15 P2 C19 112.28(12) . . ?
C19 P2 Ir1 119.51(8) . . ?
C1 N1 C2 107.7(2) . . ?
C1 N2 Ir1 102.88(15) . . ?
C1 N2 C3 107.2(2) . . ?
C3 N2 Ir1 149.94(17) . . ?
C13 N3 C12 107.9(2) . . ?
C12 N4 C14 105.3(2) . . ?
N1 C1 P1 143.9(2) . . ?
N2 C1 P1 105.51(17) . . ?
N2 C1 N1 109.7(2) . . ?
C3 C2 N1 107.5(2) . . ?
C2 C3 N2 107.8(2) . . ?
C5 C4 P1 104.43(17) . . ?
C5 C4 C7 108.8(3) . . ?
C6 C4 P1 109.20(19) . . ?
C6 C4 C5 109.4(2) . . ?
C6 C4 C7 110.1(3) . . ?
C7 C4 P1 114.66(19) . . ?
C9 C8 P1 112.7(2) . . ?
C9 C8 C11 109.5(3) . . ?
C10 C8 P1 108.7(2) . . ?
C10 C8 C9 110.4(2) . . ?
C10 C8 C11 109.5(3) . . ?
C11 C8 P1 105.76(19) . . ?
N3 C12 P2 121.54(18) . . ?
N4 C12 P2 127.82(19) . . ?
N4 C12 N3 110.6(2) . . ?
C14 C13 N3 105.4(2) . . ?
C13 C14 N4 110.8(2) . . ?
C16 C15 P2 114.61(19) . . ?
C16 C15 C17 109.2(2) . . ?
C16 C15 C18 110.1(2) . . ?
C17 C15 P2 106.47(17) . . ?
C18 C15 P2 108.90(17) . . ?
C18 C15 C17 107.2(2) . . ?
C20 C19 P2 107.58(17) . . ?
C20 C19 C21 108.3(2) . . ?
C21 C19 P2 111.82(17) . . ?
C22 C19 P2 111.31(19) . . ?
C22 C19 C20 108.5(2) . . ?
C22 C19 C21 109.2(2) . . ?
O1 C23 Ir1 176.6(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 I1 0.88 2.61 3.488(2) 172.1 3_666 yes
N3 H3 I1 0.88 2.71 3.506(2) 150.3 . yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.611
_oxdiff_exptl_absorpt_empirical_full_min 0.523
####################################################################### 
# 
# 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_8111
_database_code_depnum_ccdc_archive 'CCDC 2123874'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2021-11-23 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;

# Crystallographer: Michael R. Gau

# Compound Ir-2

_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C24 H42 Cl Ir N4 O P2, C H2 Cl2'
_chemical_formula_sum            'C25 H44 Cl3 Ir N4 O P2'
_chemical_formula_weight         777.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.94450(10)
_cell_length_b                   10.19850(10)
_cell_length_c                   25.8721(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.0160(10)
_cell_angle_gamma                90
_cell_volume                     3143.90(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44051
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2830
_cell_measurement_theta_min      1.8090
_exptl_absorpt_coefficient_mu    4.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            67574
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.832
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-6000HE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   1.00   0.50    1.00    --   -9.89  77.00 -90.00   54
  2  ω    -32.00  17.00   0.50    1.00    --   -9.89  80.00 -54.24   98
  3  ω     34.00  63.00   0.50    1.00    --   -9.89  77.00 -90.00   58
  4  ω    -21.00  59.00   0.50    1.00    --   -9.89  57.00-120.00  160
  5  ω    -27.00  -1.00   0.50    1.00    --   -9.89  79.00 102.84   52
  6  ω    -31.00  12.00   0.50    1.00    --   -9.89  78.00 143.80   86
  7  ω     17.00  52.00   0.50    1.00    --   -9.89  31.00  81.00   70
  8  ω    -58.00   3.00   0.50    1.00    --   -9.89 -31.00 -78.00  122
  9  ω    -75.00 -12.00   0.50    1.00    --   -9.89 -57.00-150.00  126
 10  ω    -68.00   5.00   0.50    1.00    --   -9.89 -57.00 -90.00  146
 11  ω    -69.00 -23.00   0.50    1.00    --   -9.89 -77.00 -30.00   92
 12  ω    -64.00 -10.00   0.50    1.00    --   -9.89 -77.00   0.00  108
 13  ω    -80.00  13.00   0.50    1.00    --   -9.89 -77.00  90.00  186
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0059704000
_diffrn_orient_matrix_UB_12      0.0635406000
_diffrn_orient_matrix_UB_13      0.0110138000
_diffrn_orient_matrix_UB_21      0.0592215000
_diffrn_orient_matrix_UB_22      -0.0057022000
_diffrn_orient_matrix_UB_23      0.0002053000
_diffrn_orient_matrix_UB_31      -0.0014843000
_diffrn_orient_matrix_UB_32      0.0277712000
_diffrn_orient_matrix_UB_33      -0.0251613000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_number_gt                7369
_reflns_number_total             7805
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0163
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0061P)²+3.6611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0335
_refine_ls_wR_factor_ref         0.0340
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.56334(2) 0.34638(2) 0.36489(2) 0.00806(2) Uani 1 1 d . . . . .
Cl1 Cl 0.42986(5) 0.17246(5) 0.52549(2) 0.02590(11) Uani 1 1 d . . . . .
P1 P 0.74391(4) 0.26056(4) 0.36046(2) 0.00947(8) Uani 1 1 d . . . . .
P2 P 0.37008(4) 0.37324(4) 0.36241(2) 0.00862(8) Uani 1 1 d . . . . .
O1 O 0.62807(12) 0.62511(14) 0.38176(7) 0.0266(3) Uani 1 1 d . . . . .
N1 N 0.55860(12) 0.14341(15) 0.35087(6) 0.0119(3) Uani 1 1 d . . . . .
N2 N 0.68724(13) -0.02034(15) 0.34894(6) 0.0140(3) Uani 1 1 d . . . . .
N3 N 0.35065(13) 0.14726(15) 0.42661(6) 0.0130(3) Uani 1 1 d . . . . .
N4 N 0.21493(13) 0.16733(16) 0.36364(6) 0.0154(3) Uani 1 1 d . . . . .
C1 C 0.66927(15) 0.10761(18) 0.35315(7) 0.0108(3) Uani 1 1 d . . . . .
C2 C 0.50088(15) 0.02763(18) 0.34422(7) 0.0132(3) Uani 1 1 d . . . . .
H2 H 0.421668 0.017226 0.340918 0.016 Uiso 1 1 calc R U . . .
C3 C 0.57966(16) -0.07041(18) 0.34324(7) 0.0151(4) Uani 1 1 d . . . . .
H3 H 0.562341 -0.160901 0.339177 0.018 Uiso 1 1 calc R U . . .
C4 C 0.81331(15) 0.28979(18) 0.29899(7) 0.0128(3) Uani 1 1 d . . . . .
C5 C 0.71661(16) 0.2926(2) 0.25643(7) 0.0181(4) Uani 1 1 d . . . . .
H5a H 0.679009 0.207162 0.254774 0.027 Uiso 1 1 calc R U . . .
H5b H 0.746622 0.311763 0.222955 0.027 Uiso 1 1 calc R U . . .
H5c H 0.662629 0.360729 0.264480 0.027 Uiso 1 1 calc R U . . .
C6 C 0.89501(17) 0.1802(2) 0.28583(8) 0.0208(4) Uani 1 1 d . . . . .
H6a H 0.962617 0.185016 0.309507 0.031 Uiso 1 1 calc R U . . .
H6b H 0.915663 0.190935 0.250083 0.031 Uiso 1 1 calc R U . . .
H6c H 0.858819 0.094797 0.289532 0.031 Uiso 1 1 calc R U . . .
C7 C 0.87185(17) 0.4237(2) 0.30113(8) 0.0190(4) Uani 1 1 d . . . . .
H7a H 0.818900 0.491162 0.310982 0.028 Uiso 1 1 calc R U . . .
H7b H 0.897877 0.444605 0.266991 0.028 Uiso 1 1 calc R U . . .
H7c H 0.936191 0.421041 0.326783 0.028 Uiso 1 1 calc R U . . .
C8 C 0.84094(15) 0.25461(18) 0.42018(7) 0.0129(3) Uani 1 1 d . . . . .
C9 C 0.94631(16) 0.1726(2) 0.41264(8) 0.0210(4) Uani 1 1 d . . . . .
H9a H 0.924269 0.087661 0.397386 0.032 Uiso 1 1 calc R U . . .
H9b H 0.987668 0.158608 0.446250 0.032 Uiso 1 1 calc R U . . .
H9c H 0.994246 0.219085 0.389466 0.032 Uiso 1 1 calc R U . . .
C10 C 0.77436(16) 0.1908(2) 0.46234(7) 0.0176(4) Uani 1 1 d . . . . .
H10a H 0.704875 0.240048 0.465917 0.026 Uiso 1 1 calc R U . . .
H10b H 0.819728 0.191637 0.495401 0.026 Uiso 1 1 calc R U . . .
H10c H 0.756058 0.100058 0.452561 0.026 Uiso 1 1 calc R U . . .
C11 C 0.87320(16) 0.3949(2) 0.43720(8) 0.0181(4) Uani 1 1 d . . . . .
H11a H 0.917263 0.435715 0.410991 0.027 Uiso 1 1 calc R U . . .
H11b H 0.917919 0.391958 0.470413 0.027 Uiso 1 1 calc R U . . .
H11c H 0.804967 0.446275 0.441037 0.027 Uiso 1 1 calc R U . . .
C12 C 0.30663(15) 0.22270(17) 0.38566(7) 0.0115(3) Uani 1 1 d . . . . .
C13 C 0.28271(16) 0.03908(19) 0.42932(8) 0.0182(4) Uani 1 1 d . . . . .
H13 H 0.291686 -0.031322 0.453293 0.022 Uiso 1 1 calc R U . . .
C14 C 0.20019(16) 0.05294(19) 0.39086(8) 0.0185(4) Uani 1 1 d . . . . .
H14 H 0.140667 -0.007596 0.383694 0.022 Uiso 1 1 calc R U . . .
C15 C 0.45422(16) 0.1637(2) 0.45811(7) 0.0161(4) Uani 1 1 d . . . . .
H15a H 0.491846 0.245084 0.447694 0.019 Uiso 1 1 calc R U . . .
H15b H 0.504775 0.089103 0.452199 0.019 Uiso 1 1 calc R U . . .
C16 C 0.31391(15) 0.38886(18) 0.29255(7) 0.0124(3) Uani 1 1 d . . . . .
C17 C 0.34167(16) 0.26099(19) 0.26492(7) 0.0166(4) Uani 1 1 d . . . . .
H17a H 0.422160 0.242789 0.270560 0.025 Uiso 1 1 calc R U . . .
H17b H 0.321642 0.269880 0.227699 0.025 Uiso 1 1 calc R U . . .
H17c H 0.298943 0.188653 0.278846 0.025 Uiso 1 1 calc R U . . .
C18 C 0.18706(15) 0.4148(2) 0.28450(8) 0.0179(4) Uani 1 1 d . . . . .
H18a H 0.146128 0.345718 0.301577 0.027 Uiso 1 1 calc R U . . .
H18b H 0.164555 0.415060 0.247337 0.027 Uiso 1 1 calc R U . . .
H18c H 0.169644 0.500039 0.299449 0.027 Uiso 1 1 calc R U . . .
C19 C 0.38000(16) 0.50001(19) 0.26794(7) 0.0168(4) Uani 1 1 d . . . . .
H19a H 0.366523 0.582784 0.285716 0.025 Uiso 1 1 calc R U . . .
H19b H 0.355063 0.508199 0.231181 0.025 Uiso 1 1 calc R U . . .
H19c H 0.460352 0.479605 0.271297 0.025 Uiso 1 1 calc R U . . .
C20 C 0.30846(15) 0.50137(18) 0.40507(7) 0.0129(3) Uani 1 1 d . . . . .
C21 C 0.18461(16) 0.4733(2) 0.41410(8) 0.0191(4) Uani 1 1 d . . . . .
H21a H 0.140696 0.469836 0.380676 0.029 Uiso 1 1 calc R U . . .
H21b H 0.155426 0.543185 0.435412 0.029 Uiso 1 1 calc R U . . .
H21c H 0.178908 0.389058 0.431937 0.029 Uiso 1 1 calc R U . . .
C22 C 0.31976(17) 0.63922(18) 0.38213(8) 0.0184(4) Uani 1 1 d . . . . .
H22a H 0.398091 0.654800 0.374886 0.028 Uiso 1 1 calc R U . . .
H22b H 0.296497 0.704649 0.406968 0.028 Uiso 1 1 calc R U . . .
H22c H 0.271897 0.646169 0.349903 0.028 Uiso 1 1 calc R U . . .
C23 C 0.37576(16) 0.4967(2) 0.45786(7) 0.0174(4) Uani 1 1 d . . . . .
H23a H 0.366414 0.410521 0.473769 0.026 Uiso 1 1 calc R U . . .
H23b H 0.348417 0.564918 0.480486 0.026 Uiso 1 1 calc R U . . .
H23c H 0.455395 0.511612 0.453006 0.026 Uiso 1 1 calc R U . . .
C24 C 0.59919(15) 0.51718(19) 0.37573(8) 0.0146(4) Uani 1 1 d . . . . .
Cl2 Cl 0.99626(5) 0.76293(7) 0.35289(3) 0.04114(15) Uani 1 1 d . . . . .
Cl3 Cl 0.90666(8) 0.78028(9) 0.45461(3) 0.0591(2) Uani 1 1 d . . . . .
C25 C 0.87422(17) 0.7607(2) 0.38798(8) 0.0234(4) Uani 1 1 d . . . . .
H25a H 0.823257 0.832106 0.375323 0.028 Uiso 1 1 calc R U . . .
H25b H 0.834461 0.676395 0.381732 0.028 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.3379(4) . ?
Ir1 P2 2.3209(4) . ?
Ir1 N1 2.1016(15) . ?
Ir1 C24 1.8109(19) . ?
Cl1 C15 1.7894(19) . ?
P1 C1 1.8001(19) . ?
P1 C4 1.8681(19) . ?
P1 C8 1.8664(18) . ?
P2 C12 1.8323(18) . ?
P2 C16 1.8900(18) . ?
P2 C20 1.8926(18) . ?
O1 C24 1.161(2) . ?
N1 C1 1.369(2) . ?
N1 C2 1.372(2) . ?
N2 C1 1.328(2) . ?
N2 C3 1.381(2) . ?
N3 C12 1.383(2) . ?
N3 C13 1.374(2) . ?
N3 C15 1.443(2) . ?
N4 C12 1.325(2) . ?
N4 C14 1.380(2) . ?
C2 C3 1.374(3) . ?
C4 C5 1.539(3) . ?
C4 C6 1.537(3) . ?
C4 C7 1.534(3) . ?
C8 C9 1.535(3) . ?
C8 C10 1.539(3) . ?
C8 C11 1.538(3) . ?
C13 C14 1.358(3) . ?
C16 C17 1.535(3) . ?
C16 C18 1.538(2) . ?
C16 C19 1.544(3) . ?
C20 C21 1.541(3) . ?
C20 C22 1.536(3) . ?
C20 C23 1.536(3) . ?
Cl2 C25 1.771(2) . ?
Cl3 C25 1.752(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ir1 P1 164.153(16) . . ?
N1 Ir1 P1 68.69(4) . . ?
N1 Ir1 P2 95.55(4) . . ?
C24 Ir1 P1 99.13(6) . . ?
C24 Ir1 P2 96.59(6) . . ?
C24 Ir1 N1 167.79(7) . . ?
C1 P1 Ir1 82.98(6) . . ?
C1 P1 C4 107.15(8) . . ?
C1 P1 C8 109.45(8) . . ?
C4 P1 Ir1 116.61(6) . . ?
C8 P1 Ir1 119.54(6) . . ?
C8 P1 C4 115.03(8) . . ?
C12 P2 Ir1 108.99(6) . . ?
C12 P2 C16 104.91(8) . . ?
C12 P2 C20 101.56(8) . . ?
C16 P2 Ir1 108.80(6) . . ?
C16 P2 C20 111.90(8) . . ?
C20 P2 Ir1 119.47(6) . . ?
C1 N1 Ir1 103.95(11) . . ?
C1 N1 C2 104.54(15) . . ?
C2 N1 Ir1 151.22(13) . . ?
C1 N2 C3 102.57(15) . . ?
C12 N3 C15 129.26(16) . . ?
C13 N3 C12 106.95(15) . . ?
C13 N3 C15 123.41(16) . . ?
C12 N4 C14 105.78(16) . . ?
N1 C1 P1 104.07(12) . . ?
N2 C1 P1 141.11(14) . . ?
N2 C1 N1 114.81(16) . . ?
N1 C2 C3 106.84(16) . . ?
C2 C3 N2 111.23(16) . . ?
C5 C4 P1 104.86(12) . . ?
C6 C4 P1 113.50(13) . . ?
C6 C4 C5 108.15(16) . . ?
C7 C4 P1 109.85(13) . . ?
C7 C4 C5 109.06(16) . . ?
C7 C4 C6 111.14(16) . . ?
C9 C8 P1 112.31(13) . . ?
C9 C8 C10 109.19(16) . . ?
C9 C8 C11 110.62(16) . . ?
C10 C8 P1 106.19(12) . . ?
C11 C8 P1 109.60(13) . . ?
C11 C8 C10 108.78(16) . . ?
N3 C12 P2 125.02(13) . . ?
N4 C12 P2 124.36(14) . . ?
N4 C12 N3 110.53(16) . . ?
C14 C13 N3 106.26(17) . . ?
C13 C14 N4 110.47(17) . . ?
N3 C15 Cl1 111.38(13) . . ?
C17 C16 P2 107.46(12) . . ?
C17 C16 C18 109.02(15) . . ?
C17 C16 C19 107.36(16) . . ?
C18 C16 P2 115.12(13) . . ?
C18 C16 C19 110.20(15) . . ?
C19 C16 P2 107.38(12) . . ?
C21 C20 P2 112.14(13) . . ?
C22 C20 P2 111.00(13) . . ?
C22 C20 C21 109.87(15) . . ?
C22 C20 C23 108.51(15) . . ?
C23 C20 P2 107.24(12) . . ?
C23 C20 C21 107.93(16) . . ?
O1 C24 Ir1 176.17(17) . . ?
Cl3 C25 Cl2 111.70(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.186
_oxdiff_exptl_absorpt_empirical_full_min 0.862
####################################################################### 
# 
# 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_8063
_database_code_depnum_ccdc_archive 'CCDC 2123872'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2021-11-23 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

# Compound [LH-Ir][F]

_audit_creation_date             2020-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         
'2(C23 H42 Ir N4 O P2), F, 0.5(F2 H4 O2), C2 H3 N'
_chemical_formula_sum            'C48 H89 F2 Ir2 N9 O3 P4'
_chemical_formula_weight         1386.56

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'
F F 0.0171 0.0103 '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'
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'

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

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

_cell_length_a                   11.8995(2)
_cell_length_b                   16.0723(2)
_cell_length_c                   17.0807(2)
_cell_angle_alpha                67.2030(10)
_cell_angle_beta                 75.2190(10)
_cell_angle_gamma                89.3060(10)
_cell_volume                     2898.06(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    54467
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.80
_shelx_estimated_absorpt_T_max   0.732
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    4.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.6817
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            87784
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.778
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            HyPix-6000HE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00  11.00   0.50    5.00    --  -15.66 -34.00  30.00  212
  2  ω    -10.00  89.00   0.50    5.00    --   14.25  57.00 -90.00  198
  3  ω    -17.00  89.00   0.50    5.00    --   14.25  77.00-150.00  212
  4  ω    -17.00  89.00   0.50    5.00    --   14.25  77.00 -60.00  212
  5  ω    -42.00  64.00   0.50    5.00    --  -15.66  34.00-171.00  212
  6  ω    -40.00  61.00   0.50    5.00    --  -15.66  48.00 -14.74  202
  7  ω    -46.00  59.00   0.50    5.00    --  -15.66  77.00  60.00  210
  8  ω    -60.00 -20.00   0.50    5.00    --   14.25 -77.00-150.00   80
  9  ω    -60.00  39.00   0.50    5.00    --   14.25 -57.00 -90.00  198
 10  ω    -90.00  15.00   0.50    5.00    --  -15.66 -77.00  30.00  210
 11  ω    -90.00   9.00   0.50    5.00    --  -15.66 -57.00 -30.00  198
 12  ω    -97.00   2.00   0.50    5.00    --  -15.66 -19.00-150.00  198
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0557742000
_diffrn_orient_matrix_UB_12      0.0104248000
_diffrn_orient_matrix_UB_13      -0.0067342000
_diffrn_orient_matrix_UB_21      -0.0014857000
_diffrn_orient_matrix_UB_22      0.0322105000
_diffrn_orient_matrix_UB_23      0.0191354000
_diffrn_orient_matrix_UB_31      0.0269031000
_diffrn_orient_matrix_UB_32      0.0341667000
_diffrn_orient_matrix_UB_33      -0.0421810000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_number_gt                13222
_reflns_number_total             14362
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.317
_refine_diff_density_min         -2.488
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.358
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         14362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+49.9701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1246
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.76345(2) 0.77325(2) 0.68770(2) 0.01155(7) Uani 1 1 d . . . . .
P1 P 0.95859(15) 0.74275(13) 0.65633(12) 0.0118(3) Uani 1 1 d . . . . .
P2 P 0.56201(15) 0.77311(13) 0.70899(12) 0.0111(3) Uani 1 1 d . . . . .
O1 O 0.7915(5) 0.9102(5) 0.7598(5) 0.0331(16) Uani 1 1 d . . . . .
N1 N 0.9351(5) 0.6157(4) 0.5715(4) 0.0118(11) Uani 1 1 d . . . . .
H1 H 1.006610 0.603696 0.551991 0.014 Uiso 1 1 calc R . . . .
N2 N 0.7867(5) 0.6755(4) 0.6322(4) 0.0128(11) Uani 1 1 d . . . . .
N3 N 0.5659(6) 0.7685(5) 0.5465(4) 0.0191(13) Uani 1 1 d . . . . .
H3 H 0.625045 0.810828 0.518135 0.023 Uiso 1 1 calc R . . . .
N4 N 0.4312(6) 0.6681(5) 0.6580(5) 0.0208(14) Uani 1 1 d . . . . .
C1 C 0.9033(6) 0.6723(5) 0.6119(5) 0.0134(13) Uani 1 1 d . . . . .
C2 C 0.8341(7) 0.5801(5) 0.5664(5) 0.0147(14) Uani 1 1 d . . . . .
H2 H 0.828978 0.537477 0.541209 0.018 Uiso 1 1 calc R . . . .
C3 C 0.7427(6) 0.6166(5) 0.6037(5) 0.0139(13) Uani 1 1 d . . . . .
H3a H 0.662694 0.603722 0.609160 0.017 Uiso 1 1 calc R . . . .
C4 C 1.0700(7) 0.8299(5) 0.5666(5) 0.0185(15) Uani 1 1 d . . . . .
C5 C 1.0128(8) 0.8716(6) 0.4910(6) 0.0292(19) Uani 1 1 d . . . . .
H5a H 0.991249 0.824203 0.473202 0.044 Uiso 1 1 calc GR . . . .
H5b H 1.067921 0.918520 0.440657 0.044 Uiso 1 1 calc GR . . . .
H5c H 0.942601 0.898594 0.510660 0.044 Uiso 1 1 calc GR . . . .
C6 C 1.0960(8) 0.9031(6) 0.5991(7) 0.0281(19) Uani 1 1 d . . . . .
H6a H 1.022900 0.926518 0.619844 0.042 Uiso 1 1 calc GR . . . .
H6b H 1.149256 0.952882 0.550497 0.042 Uiso 1 1 calc GR . . . .
H6c H 1.132236 0.876412 0.647694 0.042 Uiso 1 1 calc GR . . . .
C7 C 1.1841(7) 0.7934(6) 0.5345(6) 0.0259(18) Uani 1 1 d . . . . .
H7a H 1.224775 0.773171 0.580841 0.039 Uiso 1 1 calc GR . . . .
H7b H 1.233713 0.841414 0.481522 0.039 Uiso 1 1 calc GR . . . .
H7c H 1.166781 0.742136 0.520414 0.039 Uiso 1 1 calc GR . . . .
C8 C 1.0102(6) 0.6635(5) 0.7496(5) 0.0161(14) Uani 1 1 d . . . . .
C9 C 1.1098(8) 0.6100(7) 0.7220(6) 0.030(2) Uani 1 1 d . . . . .
H9a H 1.089052 0.583513 0.684039 0.045 Uiso 1 1 calc GR . . . .
H9b H 1.122068 0.561459 0.774727 0.045 Uiso 1 1 calc GR . . . .
H9c H 1.181685 0.650904 0.689665 0.045 Uiso 1 1 calc GR . . . .
C10 C 1.0461(8) 0.7156(7) 0.7999(6) 0.030(2) Uani 1 1 d . . . . .
H10a H 1.114442 0.758755 0.761594 0.045 Uiso 1 1 calc GR . . . .
H10b H 1.065415 0.672709 0.852631 0.045 Uiso 1 1 calc GR . . . .
H10c H 0.981279 0.748594 0.817400 0.045 Uiso 1 1 calc GR . . . .
C11 C 0.9050(7) 0.5952(6) 0.8112(6) 0.0241(17) Uani 1 1 d . . . . .
H11a H 0.838095 0.627892 0.825652 0.036 Uiso 1 1 calc GR . . . .
H11b H 0.924196 0.556216 0.865579 0.036 Uiso 1 1 calc GR . . . .
H11c H 0.885447 0.557926 0.781913 0.036 Uiso 1 1 calc GR . . . .
C12 C 0.5182(6) 0.7332(5) 0.6343(5) 0.0147(14) Uani 1 1 d . . . . .
C13 C 0.5083(7) 0.7285(7) 0.5076(7) 0.029(2) Uani 1 1 d . . . . .
H13 H 0.521462 0.741111 0.446717 0.035 Uiso 1 1 calc R . . . .
C14 C 0.4262(7) 0.6651(7) 0.5793(6) 0.029(2) Uani 1 1 d . . . . .
H14 H 0.373208 0.624743 0.574569 0.034 Uiso 1 1 calc R . . . .
C15 C 0.4860(6) 0.6880(5) 0.8222(5) 0.0161(14) Uani 1 1 d . . . . .
C16 C 0.3519(6) 0.6819(5) 0.8458(5) 0.0188(15) Uani 1 1 d . . . . .
H16a H 0.325693 0.739929 0.845858 0.028 Uiso 1 1 calc GR . . . .
H16b H 0.319643 0.633766 0.904450 0.028 Uiso 1 1 calc GR . . . .
H16c H 0.324952 0.668151 0.802107 0.028 Uiso 1 1 calc GR . . . .
C17 C 0.5268(7) 0.5954(5) 0.8268(6) 0.0214(16) Uani 1 1 d . . . . .
H17a H 0.498786 0.578196 0.785407 0.032 Uiso 1 1 calc GR . . . .
H17b H 0.495270 0.549543 0.886847 0.032 Uiso 1 1 calc GR . . . .
H17c H 0.612313 0.599381 0.811040 0.032 Uiso 1 1 calc GR . . . .
C18 C 0.5291(7) 0.7097(6) 0.8905(5) 0.0213(16) Uani 1 1 d . . . . .
H18a H 0.614529 0.712062 0.875946 0.032 Uiso 1 1 calc GR . . . .
H18b H 0.495607 0.662282 0.949433 0.032 Uiso 1 1 calc GR . . . .
H18c H 0.504728 0.768388 0.889663 0.032 Uiso 1 1 calc GR . . . .
C19 C 0.4995(6) 0.8862(5) 0.6828(5) 0.0146(14) Uani 1 1 d . . . . .
C20 C 0.5880(7) 0.9569(5) 0.6012(6) 0.0217(16) Uani 1 1 d . . . . .
H20a H 0.662794 0.959897 0.614526 0.033 Uiso 1 1 calc GR . . . .
H20b H 0.557932 1.016525 0.586050 0.033 Uiso 1 1 calc GR . . . .
H20c H 0.599250 0.938973 0.551182 0.033 Uiso 1 1 calc GR . . . .
C21 C 0.3826(7) 0.8830(5) 0.6605(6) 0.0200(16) Uani 1 1 d . . . . .
H21a H 0.395545 0.870902 0.606993 0.030 Uiso 1 1 calc GR . . . .
H21b H 0.349960 0.941351 0.650529 0.030 Uiso 1 1 calc GR . . . .
H21c H 0.327775 0.834696 0.709614 0.030 Uiso 1 1 calc GR . . . .
C22 C 0.4815(7) 0.9166(5) 0.7595(6) 0.0196(16) Uani 1 1 d . . . . .
H22a H 0.420242 0.875612 0.810040 0.029 Uiso 1 1 calc GR . . . .
H22b H 0.458295 0.978469 0.741171 0.029 Uiso 1 1 calc GR . . . .
H22c H 0.554592 0.915045 0.776320 0.029 Uiso 1 1 calc GR . . . .
C23 C 0.7767(7) 0.8573(5) 0.7322(5) 0.0184(15) Uani 1 1 d . . . . .
Ir1' Ir 0.45643(2) 0.24405(2) 0.84877(2) 0.01165(7) Uani 1 1 d . . . . .
P1' P 0.65758(15) 0.25732(12) 0.79087(12) 0.0112(3) Uani 1 1 d . . . . .
P2' P 0.25824(16) 0.25716(13) 0.87073(12) 0.0124(3) Uani 1 1 d . . . . .
O1' O 0.4437(5) 0.1086(4) 1.0292(4) 0.0277(14) Uani 1 1 d . . . . .
N1' N 0.6702(5) 0.3908(4) 0.6080(4) 0.0133(12) Uani 1 1 d . . . . .
H1' H 0.743691 0.396979 0.577698 0.016 Uiso 1 1 calc R . . . .
N2' N 0.5076(5) 0.3425(4) 0.7181(4) 0.0133(12) Uani 1 1 d . . . . .
N3' N 0.2534(6) 0.2578(5) 0.7079(4) 0.0185(13) Uani 1 1 d . . . . .
H3' H 0.291860 0.209491 0.715100 0.022 Uiso 1 1 calc R . . . .
N4' N 0.1659(6) 0.3711(5) 0.7346(4) 0.0201(14) Uani 1 1 d . . . . .
C1' C 0.6233(6) 0.3360(5) 0.6929(5) 0.0137(13) Uani 1 1 d . . . . .
C2' C 0.5802(6) 0.4354(5) 0.5778(5) 0.0159(14) Uani 1 1 d . . . . .
H2' H 0.586655 0.479248 0.519877 0.019 Uiso 1 1 calc R . . . .
C3' C 0.4804(7) 0.4058(5) 0.6453(5) 0.0174(15) Uani 1 1 d . . . . .
H3a' H 0.405230 0.425224 0.642746 0.021 Uiso 1 1 calc R . . . .
C4' C 0.7269(7) 0.1633(5) 0.7647(5) 0.0183(15) Uani 1 1 d . . . . .
C5' C 0.6437(8) 0.1310(6) 0.7254(7) 0.033(2) Uani 1 1 d . . . . .
H5a' H 0.564157 0.120002 0.764334 0.049 Uiso 1 1 calc GR . . . .
H5b' H 0.667617 0.074753 0.719450 0.049 Uiso 1 1 calc GR . . . .
H5c' H 0.645732 0.177591 0.667215 0.049 Uiso 1 1 calc GR . . . .
C6' C 0.7360(11) 0.0876(7) 0.8506(7) 0.043(3) Uani 1 1 d . . . . .
H6a' H 0.789003 0.109543 0.875461 0.064 Uiso 1 1 calc GR . . . .
H6b' H 0.766305 0.035515 0.838574 0.064 Uiso 1 1 calc GR . . . .
H6c' H 0.658515 0.069072 0.892906 0.064 Uiso 1 1 calc GR . . . .
C7' C 0.8488(8) 0.1936(7) 0.6976(7) 0.033(2) Uani 1 1 d . . . . .
H7a' H 0.845182 0.249436 0.647676 0.050 Uiso 1 1 calc GR . . . .
H7b' H 0.873131 0.145825 0.676417 0.050 Uiso 1 1 calc GR . . . .
H7c' H 0.905244 0.204558 0.726297 0.050 Uiso 1 1 calc GR . . . .
C8' C 0.7446(6) 0.3222(5) 0.8279(5) 0.0157(14) Uani 1 1 d . . . . .
C9' C 0.8674(7) 0.3580(6) 0.7661(6) 0.0251(18) Uani 1 1 d . . . . .
H9a' H 0.916507 0.307618 0.772632 0.038 Uiso 1 1 calc GR . . . .
H9b' H 0.901443 0.403125 0.781082 0.038 Uiso 1 1 calc GR . . . .
H9c' H 0.862958 0.386088 0.704902 0.038 Uiso 1 1 calc GR . . . .
C10' C 0.7481(8) 0.2629(6) 0.9219(6) 0.0265(18) Uani 1 1 d . . . . .
H10a' H 0.668497 0.238340 0.958744 0.040 Uiso 1 1 calc GR . . . .
H10b' H 0.782271 0.299389 0.946099 0.040 Uiso 1 1 calc GR . . . .
H10c' H 0.795600 0.212816 0.921196 0.040 Uiso 1 1 calc GR . . . .
C11' C 0.6769(7) 0.4041(5) 0.8297(6) 0.0215(16) Uani 1 1 d . . . . .
H11a' H 0.679594 0.445436 0.769238 0.032 Uiso 1 1 calc GR . . . .
H11b' H 0.712577 0.436131 0.857238 0.032 Uiso 1 1 calc GR . . . .
H11c' H 0.595461 0.382940 0.863770 0.032 Uiso 1 1 calc GR . . . .
C12' C 0.2229(6) 0.2990(5) 0.7656(5) 0.0144(14) Uani 1 1 d . . . . .
C13' C 0.2129(7) 0.3060(6) 0.6364(5) 0.0231(17) Uani 1 1 d . . . . .
H13' H 0.219959 0.293582 0.585385 0.028 Uiso 1 1 calc R . . . .
C14' C 0.1599(7) 0.3760(6) 0.6536(5) 0.0256(18) Uani 1 1 d . . . . .
H14' H 0.124317 0.421114 0.615072 0.031 Uiso 1 1 calc R . . . .
C15' C 0.2151(6) 0.3470(5) 0.9145(5) 0.0166(14) Uani 1 1 d . . . . .
C16' C 0.0838(7) 0.3601(6) 0.9332(5) 0.0205(16) Uani 1 1 d . . . . .
H16a' H 0.059558 0.375836 0.878858 0.031 Uiso 1 1 calc GR . . . .
H16b' H 0.069303 0.409123 0.954086 0.031 Uiso 1 1 calc GR . . . .
H16c' H 0.038991 0.303807 0.978422 0.031 Uiso 1 1 calc GR . . . .
C17' C 0.2871(7) 0.4352(6) 0.8463(6) 0.0226(16) Uani 1 1 d . . . . .
H17a' H 0.369810 0.424861 0.832400 0.034 Uiso 1 1 calc GR . . . .
H17b' H 0.276576 0.482003 0.870223 0.034 Uiso 1 1 calc GR . . . .
H17c' H 0.260906 0.455112 0.792421 0.034 Uiso 1 1 calc GR . . . .
C18' C 0.2529(8) 0.3232(7) 0.9994(6) 0.0270(19) Uani 1 1 d . . . . .
H18a' H 0.206730 0.267908 1.045420 0.041 Uiso 1 1 calc GR . . . .
H18b' H 0.240238 0.373232 1.019027 0.041 Uiso 1 1 calc GR . . . .
H18c' H 0.335913 0.313397 0.988065 0.041 Uiso 1 1 calc GR . . . .
C19' C 0.1604(7) 0.1484(5) 0.9336(5) 0.0179(15) Uani 1 1 d . . . . .
C20' C 0.2212(7) 0.0742(5) 0.9070(5) 0.0209(16) Uani 1 1 d . . . . .
H20a' H 0.239495 0.093812 0.842788 0.031 Uiso 1 1 calc GR . . . .
H20b' H 0.169229 0.017795 0.935880 0.031 Uiso 1 1 calc GR . . . .
H20c' H 0.293594 0.064056 0.925268 0.031 Uiso 1 1 calc GR . . . .
C21' C 0.0413(7) 0.1571(6) 0.9121(6) 0.0237(17) Uani 1 1 d . . . . .
H21a' H 0.004042 0.206704 0.925151 0.036 Uiso 1 1 calc GR . . . .
H21b' H -0.008858 0.100255 0.948027 0.036 Uiso 1 1 calc GR . . . .
H21c' H 0.053242 0.169985 0.849421 0.036 Uiso 1 1 calc GR . . . .
C22' C 0.1394(7) 0.1187(6) 1.0334(5) 0.0237(17) Uani 1 1 d . . . . .
H22a' H 0.214667 0.115894 1.047395 0.036 Uiso 1 1 calc GR . . . .
H22b' H 0.095272 0.058772 1.064335 0.036 Uiso 1 1 calc GR . . . .
H22c' H 0.094993 0.162626 1.052190 0.036 Uiso 1 1 calc GR . . . .
C23' C 0.4455(7) 0.1607(5) 0.9592(5) 0.0183(15) Uani 1 1 d . . . . .
F1 F 1.1341(4) 0.5869(3) 0.4961(3) 0.0223(10) Uani 1 1 d . . . . .
F2 F 0.7268(6) 0.8936(4) 0.4193(4) 0.0366(15) Uani 0.5 1 d . . P . .
O2 O 0.7268(6) 0.8936(4) 0.4193(4) 0.0366(15) Uani 0.5 1 d . . P . .
H2a H 0.696100 0.943200 0.399200 0.055 Uiso 0.5 1 d R . P . .
H2b H 0.753500 0.876200 0.377399 0.055 Uiso 0.5 1 d R . P . .
F3 F 0.3516(6) 0.1167(4) 0.6851(4) 0.0337(14) Uani 0.5 1 d . . P . .
O3 O 0.3516(6) 0.1167(4) 0.6851(4) 0.0337(14) Uani 0.5 1 d . . P . .
H3c H 0.319800 0.100600 0.653001 0.051 Uiso 0.5 1 d R . P . .
H3d H 0.341600 0.072499 0.735100 0.051 Uiso 0.5 1 d R . P . .
N5 N 1.1630(8) 0.8673(7) 0.8656(8) 0.049(2) Uani 1 1 d . . . . .
C24 C 1.0792(9) 1.0009(8) 0.7595(7) 0.042(3) Uani 1 1 d . . . . .
H24a H 1.134218 1.025840 0.700579 0.063 Uiso 1 1 calc GR . . . .
H24b H 1.065460 1.048365 0.782531 0.063 Uiso 1 1 calc GR . . . .
H24c H 1.005147 0.978551 0.755943 0.063 Uiso 1 1 calc GR . . . .
C25 C 1.1277(9) 0.9264(8) 0.8182(8) 0.039(3) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.3368(18) . ?
Ir1 P2 2.3308(18) . ?
Ir1 N2 2.110(6) . ?
Ir1 C23 1.814(8) . ?
P1 C1 1.796(7) . ?
P1 C4 1.847(8) . ?
P1 C8 1.857(8) . ?
P2 C12 1.816(7) . ?
P2 C15 1.875(8) . ?
P2 C19 1.888(7) . ?
O1 C23 1.155(10) . ?
N1 C1 1.339(9) . ?
N1 C2 1.373(9) . ?
N2 C1 1.347(9) . ?
N2 C3 1.381(9) . ?
N3 C12 1.344(10) . ?
N3 C13 1.377(10) . ?
N4 C12 1.346(10) . ?
N4 C14 1.380(10) . ?
C2 C3 1.361(10) . ?
C4 C5 1.533(12) . ?
C4 C6 1.547(11) . ?
C4 C7 1.530(10) . ?
C8 C9 1.540(11) . ?
C8 C10 1.541(11) . ?
C8 C11 1.531(11) . ?
C13 C14 1.392(14) . ?
C15 C16 1.537(10) . ?
C15 C17 1.540(11) . ?
C15 C18 1.540(11) . ?
C19 C20 1.548(11) . ?
C19 C21 1.540(10) . ?
C19 C22 1.533(10) . ?
Ir1' P1' 2.3224(18) . ?
Ir1' P2' 2.3119(18) . ?
Ir1' N2' 2.110(6) . ?
Ir1' C23' 1.813(8) . ?
P1' C1' 1.806(7) . ?
P1' C4' 1.862(8) . ?
P1' C8' 1.853(8) . ?
P2' C12' 1.817(8) . ?
P2' C15' 1.879(8) . ?
P2' C19' 1.877(8) . ?
O1' C23' 1.159(10) . ?
N1' C1' 1.341(9) . ?
N1' C2' 1.381(9) . ?
N2' C1' 1.348(9) . ?
N2' C3' 1.379(9) . ?
N3' C12' 1.363(10) . ?
N3' C13' 1.372(10) . ?
N4' C12' 1.330(10) . ?
N4' C14' 1.377(10) . ?
C2' C3' 1.362(10) . ?
C4' C5' 1.524(12) . ?
C4' C6' 1.530(12) . ?
C4' C7' 1.546(12) . ?
C8' C9' 1.531(11) . ?
C8' C10' 1.529(11) . ?
C8' C11' 1.542(10) . ?
C13' C14' 1.376(12) . ?
C15' C16' 1.543(10) . ?
C15' C17' 1.529(11) . ?
C15' C18' 1.533(11) . ?
C19' C20' 1.543(11) . ?
C19' C21' 1.544(10) . ?
C19' C22' 1.533(11) . ?
N5 C25 1.142(16) . ?
C24 C25 1.455(18) . ?

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
P2 Ir1 P1 165.42(6) . . ?
N2 Ir1 P1 68.82(17) . . ?
N2 Ir1 P2 96.70(17) . . ?
C23 Ir1 P1 99.0(2) . . ?
C23 Ir1 P2 95.5(2) . . ?
C23 Ir1 N2 167.8(3) . . ?
C1 P1 Ir1 82.1(2) . . ?
C1 P1 C4 108.7(4) . . ?
C1 P1 C8 105.3(3) . . ?
C4 P1 Ir1 119.9(3) . . ?
C4 P1 C8 116.0(4) . . ?
C8 P1 Ir1 117.2(2) . . ?
C12 P2 Ir1 110.0(2) . . ?
C12 P2 C15 104.8(4) . . ?
C12 P2 C19 101.8(3) . . ?
C15 P2 Ir1 109.4(2) . . ?
C15 P2 C19 112.4(3) . . ?
C19 P2 Ir1 117.4(2) . . ?
C1 N1 C2 106.6(6) . . ?
C1 N2 Ir1 102.9(4) . . ?
C1 N2 C3 106.1(6) . . ?
C3 N2 Ir1 151.0(5) . . ?
C12 N3 C13 109.7(7) . . ?
C12 N4 C14 104.1(7) . . ?
N1 C1 P1 143.0(6) . . ?
N1 C1 N2 111.2(6) . . ?
N2 C1 P1 105.7(5) . . ?
C3 C2 N1 108.2(6) . . ?
C2 C3 N2 108.0(6) . . ?
C5 C4 P1 105.3(5) . . ?
C5 C4 C6 109.5(7) . . ?
C6 C4 P1 108.4(6) . . ?
C7 C4 P1 114.4(6) . . ?
C7 C4 C5 109.7(7) . . ?
C7 C4 C6 109.4(7) . . ?
C9 C8 P1 113.9(6) . . ?
C9 C8 C10 110.8(7) . . ?
C10 C8 P1 109.7(6) . . ?
C11 C8 P1 105.8(5) . . ?
C11 C8 C9 107.8(7) . . ?
C11 C8 C10 108.6(7) . . ?
N3 C12 P2 123.6(6) . . ?
N3 C12 N4 111.2(6) . . ?
N4 C12 P2 125.2(6) . . ?
N3 C13 C14 103.2(8) . . ?
N4 C14 C13 111.8(7) . . ?
C16 C15 P2 115.0(5) . . ?
C16 C15 C17 109.4(6) . . ?
C16 C15 C18 109.8(6) . . ?
C17 C15 P2 106.5(5) . . ?
C17 C15 C18 107.0(6) . . ?
C18 C15 P2 108.8(5) . . ?
C20 C19 P2 107.6(5) . . ?
C21 C19 P2 111.2(5) . . ?
C21 C19 C20 108.5(6) . . ?
C22 C19 P2 111.6(5) . . ?
C22 C19 C20 108.5(6) . . ?
C22 C19 C21 109.3(6) . . ?
O1 C23 Ir1 176.3(7) . . ?
P2' Ir1' P1' 165.43(6) . . ?
N2' Ir1' P1' 69.16(17) . . ?
N2' Ir1' P2' 96.31(17) . . ?
C23' Ir1' P1' 98.9(2) . . ?
C23' Ir1' P2' 95.7(2) . . ?
C23' Ir1' N2' 167.8(3) . . ?
C1' P1' Ir1' 82.3(2) . . ?
C1' P1' C4' 107.7(3) . . ?
C1' P1' C8' 107.8(3) . . ?
C4' P1' Ir1' 119.3(3) . . ?
C8' P1' Ir1' 116.0(2) . . ?
C8' P1' C4' 116.7(4) . . ?
C12' P2' Ir1' 109.9(2) . . ?
C12' P2' C15' 103.9(3) . . ?
C12' P2' C19' 101.9(3) . . ?
C15' P2' Ir1' 110.5(2) . . ?
C19' P2' Ir1' 116.0(3) . . ?
C19' P2' C15' 113.4(4) . . ?
C1' N1' C2' 106.3(6) . . ?
C1' N2' Ir1' 102.9(4) . . ?
C1' N2' C3' 106.2(6) . . ?
C3' N2' Ir1' 150.7(5) . . ?
C12' N3' C13' 107.1(7) . . ?
C12' N4' C14' 105.2(7) . . ?
N1' C1' P1' 143.5(6) . . ?
N1' C1' N2' 111.3(6) . . ?
N2' C1' P1' 105.2(5) . . ?
C3' C2' N1' 108.2(6) . . ?
C2' C3' N2' 108.0(7) . . ?
C5' C4' P1' 105.0(6) . . ?
C5' C4' C6' 110.4(8) . . ?
C5' C4' C7' 109.6(7) . . ?
C6' C4' P1' 108.6(6) . . ?
C6' C4' C7' 110.0(8) . . ?
C7' C4' P1' 113.2(6) . . ?
C9' C8' P1' 113.7(5) . . ?
C9' C8' C11' 108.3(7) . . ?
C10' C8' P1' 108.5(5) . . ?
C10' C8' C9' 111.7(7) . . ?
C10' C8' C11' 108.6(7) . . ?
C11' C8' P1' 105.8(5) . . ?
N3' C12' P2' 122.2(5) . . ?
N4' C12' P2' 126.2(6) . . ?
N4' C12' N3' 111.6(7) . . ?
N3' C13' C14' 106.0(7) . . ?
C13' C14' N4' 110.1(7) . . ?
C16' C15' P2' 114.8(5) . . ?
C17' C15' P2' 106.5(5) . . ?
C17' C15' C16' 110.4(6) . . ?
C17' C15' C18' 107.1(7) . . ?
C18' C15' P2' 108.4(5) . . ?
C18' C15' C16' 109.3(6) . . ?
C20' C19' P2' 108.1(5) . . ?
C20' C19' C21' 108.7(7) . . ?
C21' C19' P2' 111.6(5) . . ?
C22' C19' P2' 111.1(6) . . ?
C22' C19' C20' 108.5(7) . . ?
C22' C19' C21' 108.8(6) . . ?
O1' C23' Ir1' 176.9(7) . . ?
N5 C25 C24 178.3(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.414
_oxdiff_exptl_absorpt_empirical_full_min 0.772
####################################################################### 
# 
# 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_8034
_database_code_depnum_ccdc_archive 'CCDC 2123868'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2021-11-23 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;

# Crystallographer: Michael R. Gau
# Compound Ir-1

_audit_creation_date             2020-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C22 H42 Ir N4 P2, F6 P, 0.5(C6 H12 O2)'
_chemical_formula_sum            'C25 H48 F6 Ir N4 O P3'
_chemical_formula_weight         819.78

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'
F F 0.0171 0.0103 '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'
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'

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

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

_cell_length_a                   13.2443(2)
_cell_length_b                   16.1281(3)
_cell_length_c                   16.2491(3)
_cell_angle_alpha                77.4270(10)
_cell_angle_beta                 82.2190(10)
_cell_angle_gamma                84.3570(10)
_cell_volume                     3347.95(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36497
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2350
_cell_measurement_theta_min      2.5000
_exptl_absorpt_coefficient_mu    4.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            96516
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.417
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Dectris Pilatus3 R 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  83.00   0.50   15.00    --    5.23  37.00  30.00  184
  2  ω    -25.00  29.00   0.50   15.00    --    5.23 -77.00 -90.00  108
  3  ω    -25.00  18.00   0.50   15.00    --   -5.54 -77.00-180.00   86
  4  ω    -25.00  18.00   0.50   15.00    --   -5.54 -77.00-150.00   86
  5  ω    -20.00  74.00   0.50   15.00    --   -5.54  19.00 -30.00  188
  6  ω    -20.00  72.00   0.50   15.00    --   -5.54  37.00-150.00  184
  7  ω    -29.00  25.00   0.50   15.00    --   -5.54  77.00  30.00  108
  8  ω    -29.00  25.00   0.50   15.00    --   -5.54  77.00  90.00  108
  9  ω    -18.00  21.00   0.50   15.00    --    5.23  77.00 150.00   78
 10  ω    -29.00  25.00   0.50   15.00    --   -5.54  77.00 120.00  108
 11  ω    -59.00  11.00   0.50   15.00    --   -5.54 -57.00   0.00  140
 12  ω    -25.00  29.00   0.50   15.00    --    5.23 -77.00  30.00  108
 13  ω    -25.00  18.00   0.50   15.00    --   -5.54 -77.00  90.00   86
 14  ω    -59.00  11.00   0.50   15.00    --   -5.54 -57.00 120.00  140
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0232172000
_diffrn_orient_matrix_UB_12      0.0388570000
_diffrn_orient_matrix_UB_13      -0.0049195000
_diffrn_orient_matrix_UB_21      0.0209126000
_diffrn_orient_matrix_UB_22      -0.0031520000
_diffrn_orient_matrix_UB_23      -0.0418547000
_diffrn_orient_matrix_UB_31      -0.0442747000
_diffrn_orient_matrix_UB_32      0.0228245000
_diffrn_orient_matrix_UB_33      -0.0158804000
_diffrn_oxdiff_digest_frames     
;
016e6062668a447496d5494422f497552001712c12a
;
_diffrn_oxdiff_digest_hkl        
;
0191b914601e4ff51f2a450c8e03fb30cf4976
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_number_gt                12539
_reflns_number_total             16564
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         5.162
_refine_diff_density_min         -1.951
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         16564
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+81.8783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1766
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.45461(3) 0.50115(2) -0.18977(2) 0.01764(10) Uani 1 1 d . . . . .
P1 P 0.47520(19) 0.37388(16) -0.22653(16) 0.0208(5) Uani 1 1 d . . . . .
P2 P 0.59022(18) 0.58145(16) -0.21763(16) 0.0203(5) Uani 1 1 d . . . . .
N1 N 0.3179(6) 0.4397(6) -0.1549(5) 0.0242(17) Uani 1 1 d . . . . .
N2 N 0.2643(7) 0.3126(6) -0.1488(5) 0.0276(19) Uani 1 1 d . . . . .
H2 H 0.263135 0.261045 -0.154666 0.033 Uiso 1 1 calc R . . . .
N3 N 0.4145(7) 0.6161(5) -0.1510(6) 0.0247(18) Uani 1 1 d . . . . .
N4 N 0.4787(7) 0.7403(5) -0.1664(6) 0.0282(19) Uani 1 1 d . . . . .
H4 H 0.521125 0.779478 -0.178866 0.034 Uiso 1 1 calc R . . . .
C1 C 0.3430(7) 0.3638(6) -0.1758(6) 0.0211(19) Uani 1 1 d . . . . .
C2 C 0.2201(7) 0.4362(7) -0.1139(6) 0.026(2) Uani 1 1 d . . . . .
H2a H 0.182606 0.480032 -0.092012 0.031 Uiso 1 1 calc R . . . .
C3 C 0.1877(8) 0.3589(8) -0.1106(6) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.123968 0.340378 -0.086463 0.035 Uiso 1 1 calc R . . . .
C4 C 0.5546(9) 0.2852(7) -0.1671(7) 0.031(2) Uani 1 1 d . . . . .
C5 C 0.5466(12) 0.1984(7) -0.1874(9) 0.045(3) Uani 1 1 d . . . . .
H5a H 0.477301 0.182816 -0.173008 0.068 Uiso 1 1 calc GR . . . .
H5b H 0.590667 0.156737 -0.155037 0.068 Uiso 1 1 calc GR . . . .
H5c H 0.566665 0.201066 -0.246857 0.068 Uiso 1 1 calc GR . . . .
C6 C 0.5204(10) 0.2825(7) -0.0714(8) 0.037(3) Uani 1 1 d . . . . .
H6a H 0.518035 0.338908 -0.060557 0.056 Uiso 1 1 calc GR . . . .
H6b H 0.568140 0.245839 -0.038163 0.056 Uiso 1 1 calc GR . . . .
H6c H 0.453767 0.261158 -0.056269 0.056 Uiso 1 1 calc GR . . . .
C7 C 0.6663(9) 0.3085(8) -0.1877(8) 0.038(3) Uani 1 1 d . . . . .
H7a H 0.686956 0.313651 -0.247463 0.057 Uiso 1 1 calc GR . . . .
H7b H 0.709146 0.264701 -0.156516 0.057 Uiso 1 1 calc GR . . . .
H7c H 0.672484 0.361677 -0.172075 0.057 Uiso 1 1 calc GR . . . .
C8 C 0.4678(8) 0.3607(7) -0.3376(6) 0.024(2) Uani 1 1 d . . . . .
C9 C 0.4152(10) 0.4428(7) -0.3833(7) 0.034(3) Uani 1 1 d . . . . .
H9a H 0.348735 0.452135 -0.353678 0.051 Uiso 1 1 calc GR . . . .
H9b H 0.408556 0.438272 -0.440267 0.051 Uiso 1 1 calc GR . . . .
H9c H 0.455320 0.489698 -0.384902 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.4073(9) 0.2862(7) -0.3420(7) 0.030(2) Uani 1 1 d . . . . .
H10a H 0.436288 0.234577 -0.309408 0.045 Uiso 1 1 calc GR . . . .
H10b H 0.410085 0.281126 -0.400016 0.045 Uiso 1 1 calc GR . . . .
H10c H 0.337480 0.296202 -0.319244 0.045 Uiso 1 1 calc GR . . . .
C11 C 0.5764(9) 0.3487(8) -0.3859(8) 0.037(3) Uani 1 1 d . . . . .
H11a H 0.614046 0.397113 -0.387632 0.056 Uiso 1 1 calc GR . . . .
H11b H 0.570466 0.343474 -0.442708 0.056 Uiso 1 1 calc GR . . . .
H11c H 0.611710 0.298115 -0.356985 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.4980(8) 0.6589(7) -0.1770(7) 0.025(2) Uani 1 1 d . . . . .
C13 C 0.3387(8) 0.6721(7) -0.1206(7) 0.026(2) Uani 1 1 d . . . . .
H13 H 0.272621 0.659465 -0.096924 0.031 Uiso 1 1 calc R . . . .
C14 C 0.3794(9) 0.7482(7) -0.1322(7) 0.031(2) Uani 1 1 d . . . . .
H14 H 0.345218 0.797661 -0.118933 0.037 Uiso 1 1 calc R . . . .
C15 C 0.6946(9) 0.5660(7) -0.1468(7) 0.031(2) Uani 1 1 d . . . . .
C16 C 0.7909(8) 0.5182(9) -0.1837(8) 0.039(3) Uani 1 1 d . . . . .
H16a H 0.771864 0.468421 -0.199469 0.059 Uiso 1 1 calc GR . . . .
H16b H 0.837488 0.501628 -0.141626 0.059 Uiso 1 1 calc GR . . . .
H16c H 0.823151 0.554897 -0.232768 0.059 Uiso 1 1 calc GR . . . .
C17 C 0.6507(9) 0.5098(7) -0.0628(7) 0.032(2) Uani 1 1 d . . . . .
H17a H 0.591826 0.539586 -0.038265 0.049 Uiso 1 1 calc GR . . . .
H17b H 0.701548 0.497272 -0.024102 0.049 Uiso 1 1 calc GR . . . .
H17c H 0.631341 0.457702 -0.073489 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.7210(9) 0.6495(8) -0.1273(8) 0.037(3) Uani 1 1 d . . . . .
H18a H 0.742886 0.687719 -0.179341 0.056 Uiso 1 1 calc GR . . . .
H18b H 0.774864 0.638038 -0.091503 0.056 Uiso 1 1 calc GR . . . .
H18c H 0.661697 0.675018 -0.098770 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.6361(8) 0.6337(7) -0.3298(7) 0.029(2) Uani 1 1 d . . . . .
C20 C 0.5386(9) 0.6735(8) -0.3698(7) 0.035(3) Uani 1 1 d . . . . .
H20a H 0.486752 0.633372 -0.354708 0.053 Uiso 1 1 calc GR . . . .
H20b H 0.553804 0.687672 -0.430435 0.053 Uiso 1 1 calc GR . . . .
H20c H 0.514468 0.724092 -0.349030 0.053 Uiso 1 1 calc GR . . . .
C21 C 0.6866(10) 0.5649(8) -0.3759(7) 0.037(3) Uani 1 1 d . . . . .
H21a H 0.750366 0.543690 -0.354456 0.055 Uiso 1 1 calc GR . . . .
H21b H 0.698921 0.588600 -0.435595 0.055 Uiso 1 1 calc GR . . . .
H21c H 0.642531 0.519174 -0.366680 0.055 Uiso 1 1 calc GR . . . .
C22 C 0.7079(10) 0.7042(8) -0.3377(7) 0.037(3) Uani 1 1 d . . . . .
H22a H 0.674361 0.747345 -0.309096 0.056 Uiso 1 1 calc GR . . . .
H22b H 0.725798 0.728839 -0.396605 0.056 Uiso 1 1 calc GR . . . .
H22c H 0.768642 0.680790 -0.312380 0.056 Uiso 1 1 calc GR . . . .
Ir1' Ir 0.96367(3) 0.80202(2) 0.52490(2) 0.01814(10) Uani 1 1 d . . . . .
P1' P 0.98283(19) 0.78126(16) 0.39086(16) 0.0203(5) Uani 1 1 d . . . . .
P2' P 1.09872(19) 0.76807(16) 0.59998(16) 0.0214(5) Uani 1 1 d . . . . .
N1' N 0.8273(6) 0.8391(5) 0.4715(5) 0.0216(16) Uani 1 1 d . . . . .
N2' N 0.7698(7) 0.8525(6) 0.3483(6) 0.0290(19) Uani 1 1 d . . . . .
H2' H 0.766498 0.848959 0.296672 0.035 Uiso 1 1 calc R . . . .
N3' N 0.9245(6) 0.8298(5) 0.6457(5) 0.0215(16) Uani 1 1 d . . . . .
N4' N 0.9922(7) 0.8118(6) 0.7650(5) 0.0269(18) Uani 1 1 d . . . . .
H4' H 1.035550 0.798043 0.801408 0.032 Uiso 1 1 calc R . . . .
C1' C 0.8508(7) 0.8268(6) 0.3918(6) 0.0220(19) Uani 1 1 d . . . . .
C2' C 0.7275(7) 0.8761(6) 0.4785(7) 0.024(2) Uani 1 1 d . . . . .
H2'a H 0.691302 0.891524 0.526711 0.029 Uiso 1 1 calc R . . . .
C3' C 0.6931(8) 0.8853(7) 0.4011(7) 0.029(2) Uani 1 1 d . . . . .
H3' H 0.629532 0.909426 0.386615 0.035 Uiso 1 1 calc R . . . .
C4' C 0.9792(7) 0.6734(6) 0.3640(6) 0.0217(19) Uani 1 1 d . . . . .
C5' C 0.9165(8) 0.6756(7) 0.2920(7) 0.028(2) Uani 1 1 d . . . . .
H5'a H 0.848875 0.700085 0.305486 0.042 Uiso 1 1 calc GR . . . .
H5'b H 0.912794 0.618696 0.284296 0.042 Uiso 1 1 calc GR . . . .
H5'c H 0.948240 0.709435 0.240702 0.042 Uiso 1 1 calc GR . . . .
C6' C 0.9261(9) 0.6179(7) 0.4459(7) 0.028(2) Uani 1 1 d . . . . .
H6'a H 0.967083 0.612437 0.491513 0.042 Uiso 1 1 calc GR . . . .
H6'b H 0.918343 0.562455 0.435978 0.042 Uiso 1 1 calc GR . . . .
H6'c H 0.860089 0.644488 0.460899 0.042 Uiso 1 1 calc GR . . . .
C7' C 1.0873(9) 0.6342(8) 0.3431(8) 0.036(3) Uani 1 1 d . . . . .
H7'a H 1.112862 0.658697 0.285692 0.054 Uiso 1 1 calc GR . . . .
H7'b H 1.085465 0.573799 0.349426 0.054 Uiso 1 1 calc GR . . . .
H7'c H 1.131204 0.645655 0.381119 0.054 Uiso 1 1 calc GR . . . .
C8' C 1.0579(9) 0.8553(7) 0.3049(7) 0.030(2) Uani 1 1 d . . . . .
C9' C 1.0214(9) 0.9451(7) 0.3185(8) 0.034(2) Uani 1 1 d . . . . .
H9'a H 0.950988 0.956821 0.308998 0.051 Uiso 1 1 calc GR . . . .
H9'b H 1.061929 0.986023 0.279501 0.051 Uiso 1 1 calc GR . . . .
H9'c H 1.028510 0.948572 0.375683 0.051 Uiso 1 1 calc GR . . . .
C10' C 1.0428(10) 0.8501(8) 0.2156(7) 0.037(3) Uani 1 1 d . . . . .
H10d H 1.067826 0.794857 0.205525 0.056 Uiso 1 1 calc GR . . . .
H10e H 1.079624 0.892972 0.175677 0.056 Uiso 1 1 calc GR . . . .
H10f H 0.971398 0.859252 0.208885 0.056 Uiso 1 1 calc GR . . . .
C11' C 1.1708(8) 0.8386(8) 0.3177(7) 0.032(2) Uani 1 1 d . . . . .
H11d H 1.179745 0.845053 0.373540 0.049 Uiso 1 1 calc GR . . . .
H11e H 1.209969 0.878462 0.276083 0.049 Uiso 1 1 calc GR . . . .
H11f H 1.193669 0.781641 0.311501 0.049 Uiso 1 1 calc GR . . . .
C12' C 1.0097(8) 0.8056(7) 0.6822(6) 0.024(2) Uani 1 1 d . . . . .
C13' C 0.8508(8) 0.8555(6) 0.7058(6) 0.024(2) Uani 1 1 d . . . . .
H13' H 0.784264 0.876618 0.697182 0.028 Uiso 1 1 calc R . . . .
C14' C 0.8932(8) 0.8441(7) 0.7803(7) 0.029(2) Uani 1 1 d . . . . .
H14' H 0.861074 0.855907 0.831442 0.035 Uiso 1 1 calc R . . . .
C15' C 1.1344(8) 0.6533(7) 0.6463(7) 0.027(2) Uani 1 1 d . . . . .
C16' C 1.1846(9) 0.6110(7) 0.5729(8) 0.033(2) Uani 1 1 d . . . . .
H16d H 1.142278 0.623789 0.527644 0.050 Uiso 1 1 calc GR . . . .
H16e H 1.192384 0.550425 0.593001 0.050 Uiso 1 1 calc GR . . . .
H16f H 1.250514 0.632391 0.552501 0.050 Uiso 1 1 calc GR . . . .
C17' C 1.0346(9) 0.6128(7) 0.6851(8) 0.034(2) Uani 1 1 d . . . . .
H17d H 1.007350 0.634703 0.734586 0.052 Uiso 1 1 calc GR . . . .
H17e H 1.047471 0.552119 0.700813 0.052 Uiso 1 1 calc GR . . . .
H17f H 0.986207 0.626044 0.644314 0.052 Uiso 1 1 calc GR . . . .
C18' C 1.2046(10) 0.6398(8) 0.7156(8) 0.040(3) Uani 1 1 d . . . . .
H18d H 1.271681 0.655755 0.690769 0.060 Uiso 1 1 calc GR . . . .
H18e H 1.208136 0.580875 0.743663 0.060 Uiso 1 1 calc GR . . . .
H18f H 1.178167 0.674221 0.756066 0.060 Uiso 1 1 calc GR . . . .
C19' C 1.2091(8) 0.8367(7) 0.5839(7) 0.031(2) Uani 1 1 d . . . . .
C20' C 1.1713(9) 0.9236(7) 0.5343(8) 0.033(2) Uani 1 1 d . . . . .
H20d H 1.150580 0.916963 0.481823 0.049 Uiso 1 1 calc GR . . . .
H20e H 1.225423 0.961458 0.522481 0.049 Uiso 1 1 calc GR . . . .
H20f H 1.114272 0.946754 0.567346 0.049 Uiso 1 1 calc GR . . . .
C21' C 1.3014(8) 0.7994(8) 0.5309(8) 0.034(3) Uani 1 1 d . . . . .
H21d H 1.330780 0.748901 0.564951 0.051 Uiso 1 1 calc GR . . . .
H21e H 1.351637 0.840723 0.512839 0.051 Uiso 1 1 calc GR . . . .
H21f H 1.278989 0.785610 0.482076 0.051 Uiso 1 1 calc GR . . . .
C22' C 1.2414(10) 0.8498(9) 0.6674(8) 0.042(3) Uani 1 1 d . . . . .
H22d H 1.183675 0.872889 0.699895 0.064 Uiso 1 1 calc GR . . . .
H22e H 1.294579 0.888579 0.654916 0.064 Uiso 1 1 calc GR . . . .
H22f H 1.265998 0.796130 0.699488 0.064 Uiso 1 1 calc GR . . . .
P3 P 0.5538(2) 0.97191(19) -0.2662(2) 0.0333(6) Uani 1 1 d D . . . .
F1 F 0.6043(7) 0.8793(5) -0.2239(8) 0.079(3) Uani 1 1 d . U . . .
F2 F 0.4503(9) 0.9338(8) -0.2714(10) 0.072(3) Uani 0.75 1 d D U P A 1
F2* F 0.468(2) 0.940(2) -0.191(2) 0.078(5) Uani 0.25 1 d D U P A 2
F3 F 0.5085(8) 1.0628(5) -0.3072(8) 0.083(4) Uani 1 1 d . U . . .
F4 F 0.6544(8) 1.0113(7) -0.2527(8) 0.053(3) Uani 0.75 1 d D U P A 1
F4* F 0.646(2) 0.990(3) -0.3440(16) 0.068(5) Uani 0.25 1 d D U P A 2
F5 F 0.6042(12) 0.9523(10) -0.3525(8) 0.081(3) Uani 0.75 1 d D U P A 1
F5* F 0.490(3) 0.936(3) -0.325(2) 0.072(5) Uani 0.25 1 d D U P A 2
F6 F 0.5100(12) 0.9927(9) -0.1756(8) 0.080(3) Uani 0.75 1 d D U P A 1
F6* F 0.618(2) 1.006(2) -0.2068(17) 0.064(5) Uani 0.25 1 d D U P A 2
P3' P 1.0816(2) 0.7580(2) 0.98820(19) 0.0334(7) Uani 1 1 d . . . . .
F1' F 1.1923(6) 0.7544(6) 1.0187(5) 0.055(2) Uani 1 1 d . . . . .
F2' F 1.1314(5) 0.7877(5) 0.8903(4) 0.0376(16) Uani 1 1 d . . . . .
F3' F 0.9722(5) 0.7616(6) 0.9568(4) 0.0477(19) Uani 1 1 d . . . . .
F4' F 1.0324(6) 0.7259(7) 1.0834(5) 0.064(3) Uani 1 1 d . . . . .
F5' F 1.0627(7) 0.8538(6) 0.9984(6) 0.065(3) Uani 1 1 d . . . . .
F6' F 1.1012(6) 0.6619(5) 0.9766(5) 0.053(2) Uani 1 1 d . . . . .
O1 O 0.7629(6) 0.8625(5) 0.1686(5) 0.0314(17) Uani 1 1 d . . . . .
O2 O 0.7745(7) 0.9762(6) -0.1093(5) 0.043(2) Uani 1 1 d . . . . .
H2b H 0.729924 0.990372 -0.141051 0.064 Uiso 1 1 calc GR . . . .
C23 C 0.7937(12) 1.0081(8) 0.1603(9) 0.048(3) Uani 1 1 d . . . . .
H23a H 0.746006 1.005135 0.210740 0.072 Uiso 1 1 calc GR . . . .
H23b H 0.777009 1.058749 0.119589 0.072 Uiso 1 1 calc GR . . . .
H23c H 0.861567 1.009580 0.174166 0.072 Uiso 1 1 calc GR . . . .
C24 C 0.7881(9) 0.9313(7) 0.1233(7) 0.033(2) Uani 1 1 d . . . . .
C25 C 0.8195(9) 0.9407(7) 0.0292(7) 0.031(2) Uani 1 1 d . . . . .
H25a H 0.858402 0.889014 0.018863 0.037 Uiso 1 1 calc R . . . .
H25b H 0.863860 0.987216 0.010036 0.037 Uiso 1 1 calc R . . . .
C26 C 0.7283(9) 0.9579(8) -0.0234(7) 0.035(3) Uani 1 1 d . . . . .
C27 C 0.6702(13) 0.8789(10) -0.0092(10) 0.059(4) Uani 1 1 d . . . . .
H27a H 0.614557 0.890214 -0.043212 0.088 Uiso 1 1 calc GR . . . .
H27b H 0.643966 0.863279 0.049646 0.088 Uiso 1 1 calc GR . . . .
H27c H 0.715199 0.833144 -0.025090 0.088 Uiso 1 1 calc GR . . . .
C28 C 0.6609(11) 1.0336(10) -0.0039(9) 0.056(4) Uani 1 1 d . . . . .
H28a H 0.700314 1.082600 -0.015481 0.083 Uiso 1 1 calc GR . . . .
H28b H 0.633446 1.022019 0.054950 0.083 Uiso 1 1 calc GR . . . .
H28c H 0.605945 1.044551 -0.038575 0.083 Uiso 1 1 calc GR . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.242(3) . ?
Ir1 P2 2.256(2) . ?
Ir1 N1 2.101(8) . ?
Ir1 N3 2.083(8) . ?
P1 C1 1.838(10) . ?
P1 C4 1.861(11) . ?
P1 C8 1.879(10) . ?
P2 C12 1.824(11) . ?
P2 C15 1.879(11) . ?
P2 C19 1.880(11) . ?
N1 C1 1.341(13) . ?
N1 C2 1.373(13) . ?
N2 C1 1.359(12) . ?
N2 C3 1.362(14) . ?
N3 C12 1.332(13) . ?
N3 C13 1.395(13) . ?
N4 C12 1.356(13) . ?
N4 C14 1.362(14) . ?
C2 C3 1.346(15) . ?
C4 C5 1.523(16) . ?
C4 C6 1.552(16) . ?
C4 C7 1.536(17) . ?
C8 C9 1.524(15) . ?
C8 C10 1.527(14) . ?
C8 C11 1.558(14) . ?
C13 C14 1.355(15) . ?
C15 C16 1.542(16) . ?
C15 C17 1.541(15) . ?
C15 C18 1.532(16) . ?
C19 C20 1.545(15) . ?
C19 C21 1.522(16) . ?
C19 C22 1.527(15) . ?
Ir1' P1' 2.252(2) . ?
Ir1' P2' 2.257(3) . ?
Ir1' N1' 2.088(8) . ?
Ir1' N3' 2.094(8) . ?
P1' C1' 1.828(10) . ?
P1' C4' 1.889(10) . ?
P1' C8' 1.870(11) . ?
P2' C12' 1.824(10) . ?
P2' C15' 1.879(11) . ?
P2' C19' 1.876(11) . ?
N1' C1' 1.343(13) . ?
N1' C2' 1.396(12) . ?
N2' C1' 1.346(13) . ?
N2' C3' 1.380(15) . ?
N3' C12' 1.332(13) . ?
N3' C13' 1.384(12) . ?
N4' C12' 1.357(13) . ?
N4' C14' 1.373(14) . ?
C2' C3' 1.369(15) . ?
C4' C5' 1.516(14) . ?
C4' C6' 1.556(14) . ?
C4' C7' 1.532(14) . ?
C8' C9' 1.534(15) . ?
C8' C10' 1.512(15) . ?
C8' C11' 1.528(16) . ?
C13' C14' 1.373(15) . ?
C15' C16' 1.543(15) . ?
C15' C17' 1.529(15) . ?
C15' C18' 1.522(15) . ?
C19' C20' 1.531(16) . ?
C19' C21' 1.547(15) . ?
C19' C22' 1.538(15) . ?
P3 F1 1.622(9) . ?
P3 F2 1.576(11) . ?
P3 F2* 1.582(18) . ?
P3 F3 1.569(8) . ?
P3 F4 1.591(10) . ?
P3 F4* 1.637(17) . ?
P3 F5 1.553(12) . ?
P3 F5* 1.593(18) . ?
P3 F6 1.600(12) . ?
P3 F6* 1.580(17) . ?
P3' F1' 1.603(8) . ?
P3' F2' 1.625(7) . ?
P3' F3' 1.591(8) . ?
P3' F4' 1.591(8) . ?
P3' F5' 1.581(9) . ?
P3' F6' 1.594(9) . ?
O1 C24 1.239(14) . ?
O2 C26 1.426(14) . ?
C23 C24 1.502(17) . ?
C24 C25 1.508(15) . ?
C25 C26 1.541(16) . ?
C26 C27 1.511(19) . ?
C26 C28 1.506(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ir1 P2 117.74(9) . . ?
N1 Ir1 P1 70.4(2) . . ?
N1 Ir1 P2 171.8(2) . . ?
N3 Ir1 P1 172.1(2) . . ?
N3 Ir1 P2 70.1(2) . . ?
N3 Ir1 N1 101.8(3) . . ?
C1 P1 Ir1 83.6(3) . . ?
C1 P1 C4 106.7(5) . . ?
C1 P1 C8 103.4(4) . . ?
C4 P1 Ir1 120.2(4) . . ?
C4 P1 C8 111.9(5) . . ?
C8 P1 Ir1 122.7(3) . . ?
C12 P2 Ir1 82.9(3) . . ?
C12 P2 C15 104.0(5) . . ?
C12 P2 C19 105.9(5) . . ?
C15 P2 Ir1 123.1(4) . . ?
C15 P2 C19 111.7(5) . . ?
C19 P2 Ir1 120.6(4) . . ?
C1 N1 Ir1 103.0(6) . . ?
C1 N1 C2 106.4(8) . . ?
C2 N1 Ir1 150.1(7) . . ?
C1 N2 C3 106.7(9) . . ?
C12 N3 Ir1 103.3(7) . . ?
C12 N3 C13 107.0(8) . . ?
C13 N3 Ir1 148.9(7) . . ?
C12 N4 C14 107.0(9) . . ?
N1 C1 P1 102.9(6) . . ?
N1 C1 N2 110.0(9) . . ?
N2 C1 P1 147.0(8) . . ?
C3 C2 N1 108.7(9) . . ?
C2 C3 N2 108.2(9) . . ?
C5 C4 P1 114.8(8) . . ?
C5 C4 C6 110.1(10) . . ?
C5 C4 C7 109.1(10) . . ?
C6 C4 P1 106.4(8) . . ?
C7 C4 P1 107.4(8) . . ?
C7 C4 C6 108.8(9) . . ?
C9 C8 P1 106.7(7) . . ?
C9 C8 C10 108.5(9) . . ?
C9 C8 C11 108.2(9) . . ?
C10 C8 P1 113.9(7) . . ?
C10 C8 C11 108.1(9) . . ?
C11 C8 P1 111.2(7) . . ?
N3 C12 P2 103.4(7) . . ?
N3 C12 N4 110.1(9) . . ?
N4 C12 P2 146.4(8) . . ?
C14 C13 N3 107.2(9) . . ?
C13 C14 N4 108.7(9) . . ?
C16 C15 P2 111.4(8) . . ?
C17 C15 P2 105.0(7) . . ?
C17 C15 C16 108.6(10) . . ?
C18 C15 P2 112.9(8) . . ?
C18 C15 C16 110.8(10) . . ?
C18 C15 C17 107.7(9) . . ?
C20 C19 P2 105.2(7) . . ?
C21 C19 P2 108.4(8) . . ?
C21 C19 C20 109.4(10) . . ?
C21 C19 C22 110.7(9) . . ?
C22 C19 P2 114.6(8) . . ?
C22 C19 C20 108.3(9) . . ?
P1' Ir1' P2' 118.27(9) . . ?
N1' Ir1' P1' 70.3(2) . . ?
N1' Ir1' P2' 171.5(2) . . ?
N1' Ir1' N3' 101.3(3) . . ?
N3' Ir1' P1' 171.5(2) . . ?
N3' Ir1' P2' 70.2(2) . . ?
C1' P1' Ir1' 83.3(3) . . ?
C1' P1' C4' 104.7(4) . . ?
C1' P1' C8' 105.3(5) . . ?
C4' P1' Ir1' 123.3(3) . . ?
C8' P1' Ir1' 119.7(3) . . ?
C8' P1' C4' 112.0(5) . . ?
C12' P2' Ir1' 82.9(3) . . ?
C12' P2' C15' 105.3(5) . . ?
C12' P2' C19' 104.4(5) . . ?
C15' P2' Ir1' 119.7(3) . . ?
C19' P2' Ir1' 123.1(4) . . ?
C19' P2' C15' 112.5(5) . . ?
C1' N1' Ir1' 103.3(6) . . ?
C1' N1' C2' 107.7(8) . . ?
C2' N1' Ir1' 148.7(7) . . ?
C1' N2' C3' 108.0(9) . . ?
C12' N3' Ir1' 102.9(6) . . ?
C12' N3' C13' 107.7(8) . . ?
C13' N3' Ir1' 149.2(7) . . ?
C12' N4' C14' 108.1(9) . . ?
N1' C1' P1' 103.0(7) . . ?
N1' C1' N2' 109.6(9) . . ?
N2' C1' P1' 147.4(8) . . ?
C3' C2' N1' 107.0(9) . . ?
C2' C3' N2' 107.7(9) . . ?
C5' C4' P1' 113.1(7) . . ?
C5' C4' C6' 108.1(8) . . ?
C5' C4' C7' 109.8(9) . . ?
C6' C4' P1' 104.8(6) . . ?
C7' C4' P1' 111.1(7) . . ?
C7' C4' C6' 109.7(9) . . ?
C9' C8' P1' 105.4(7) . . ?
C10' C8' P1' 114.9(8) . . ?
C10' C8' C9' 108.7(10) . . ?
C10' C8' C11' 110.4(10) . . ?
C11' C8' P1' 108.5(8) . . ?
C11' C8' C9' 108.8(9) . . ?
N3' C12' P2' 104.0(7) . . ?
N3' C12' N4' 109.5(9) . . ?
N4' C12' P2' 146.1(8) . . ?
C14' C13' N3' 107.9(9) . . ?
C13' C14' N4' 106.9(9) . . ?
C16' C15' P2' 107.9(7) . . ?
C17' C15' P2' 106.5(7) . . ?
C17' C15' C16' 109.7(9) . . ?
C18' C15' P2' 114.5(8) . . ?
C18' C15' C16' 110.2(9) . . ?
C18' C15' C17' 108.0(10) . . ?
C20' C19' P2' 105.4(7) . . ?
C20' C19' C21' 109.5(10) . . ?
C20' C19' C22' 107.9(10) . . ?
C21' C19' P2' 110.3(8) . . ?
C22' C19' P2' 113.5(8) . . ?
C22' C19' C21' 110.0(9) . . ?
F1 P3 F4* 94.0(15) . . ?
F2 P3 F1 92.2(6) . . ?
F2 P3 F4 175.0(8) . . ?
F2 P3 F6 90.4(8) . . ?
F2* P3 F1 78.4(16) . . ?
F2* P3 F4* 171(2) . . ?
F2* P3 F5* 86.4(18) . . ?
F3 P3 F1 178.0(5) . . ?
F3 P3 F2 89.8(6) . . ?
F3 P3 F2* 103.0(16) . . ?
F3 P3 F4 90.4(6) . . ?
F3 P3 F4* 84.7(15) . . ?
F3 P3 F5* 87.0(16) . . ?
F3 P3 F6 87.5(7) . . ?
F3 P3 F6* 94.1(15) . . ?
F4 P3 F1 87.6(5) . . ?
F4 P3 F6 84.6(7) . . ?
F5 P3 F1 85.9(7) . . ?
F5 P3 F2 93.6(8) . . ?
F5 P3 F3 93.8(8) . . ?
F5 P3 F4 91.4(8) . . ?
F5 P3 F6 175.8(9) . . ?
F5* P3 F1 94.5(17) . . ?
F5* P3 F4* 89.8(11) . . ?
F6 P3 F1 92.6(7) . . ?
F6* P3 F1 84.4(15) . . ?
F6* P3 F2* 93.5(12) . . ?
F6* P3 F4* 90.2(11) . . ?
F6* P3 F5* 179(2) . . ?
F1' P3' F2' 89.7(4) . . ?
F3' P3' F1' 179.4(4) . . ?
F3' P3' F2' 89.7(4) . . ?
F3' P3' F4' 89.7(4) . . ?
F3' P3' F6' 89.1(5) . . ?
F4' P3' F1' 90.9(4) . . ?
F4' P3' F2' 178.1(5) . . ?
F4' P3' F6' 90.0(5) . . ?
F5' P3' F1' 89.3(5) . . ?
F5' P3' F2' 91.1(5) . . ?
F5' P3' F3' 90.9(5) . . ?
F5' P3' F4' 90.7(5) . . ?
F5' P3' F6' 179.2(5) . . ?
F6' P3' F1' 90.8(5) . . ?
F6' P3' F2' 88.1(4) . . ?
O1 C24 C23 121.5(11) . . ?
O1 C24 C25 121.6(10) . . ?
C23 C24 C25 116.9(11) . . ?
C24 C25 C26 113.3(10) . . ?
O2 C26 C25 104.1(9) . . ?
O2 C26 C27 109.0(11) . . ?
O2 C26 C28 110.0(10) . . ?
C27 C26 C25 110.4(10) . . ?
C28 C26 C25 110.7(10) . . ?
C28 C26 C27 112.3(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.467
_oxdiff_exptl_absorpt_empirical_full_min 0.795
####################################################################### 
# 
# 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_8044
_database_code_depnum_ccdc_archive 'CCDC 2123869'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2021-11-23 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

# Compound [LH-Ir][Br]

_audit_creation_date             2020-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C23 H42 Ir N4 O P2, Br'
_chemical_formula_sum            'C23 H42 Br Ir N4 O P2'
_chemical_formula_weight         724.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   17.7005(4)
_cell_length_b                   8.11750(10)
_cell_length_c                   21.3840(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.189(2)
_cell_angle_gamma                90
_cell_volume                     2864.81(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20097
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.1100
_cell_measurement_theta_min      4.2200
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.237
_exptl_absorpt_coefficient_mu    11.875
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       needle
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44440
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_min         2.677
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            HyPix-6000HE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  25.00   0.50    3.00    --  -48.77  26.00 -52.00  120
  2  ω    -50.00  23.00   0.50    3.00    --  -48.77  57.00-120.00  146
  3  ω    -50.00 -24.00   0.50   12.00    --  -84.25  45.00 -90.00   52
  4  ω    -61.00  23.00   0.50    3.00    --  -48.77  57.00   0.00  168
  5  ω    -26.00  25.00   0.50    3.00    --  -48.77  19.00 120.00  102
  6  ω    -21.00   7.00   0.50    3.00    --  -48.77  77.00 120.00   56
  7  ω    -69.00 -27.00   0.50    3.00    --  -48.77  77.00 120.00   84
  8  ω    -64.00 -38.00   0.50   12.00    --  -84.25  61.00 120.00   52
  9  ω   -122.00 -41.00   0.50    3.00    --  -48.77 -26.00 143.00  162
 10  ω    -24.00  29.00   0.50    3.00    --   48.77 -26.00 143.00  106
 11  ω     38.00  68.00   0.50   12.00    --  105.75 -61.00 150.00   60
 12  ω     79.00 122.00   0.50   12.00    --  105.75 -80.00 126.86   86
 13  ω    100.00 169.00   0.50   12.00    --  105.75  15.00  60.00  138
 14  ω    129.00 171.00   0.50   12.00    --  105.75  61.00 120.00   84
 15  ω    107.00 173.00   0.50   12.00    --  105.75  48.00 142.20  132
 16  ω    103.00 178.00   0.50   12.00    --  105.75  15.00 120.00  150
 17  ω     97.00 164.00   0.50   12.00    --  105.75  45.00   0.00  134
 18  ω     98.00 161.00   0.50   12.00    --  105.75  26.00 -52.00  126
 19  ω    110.00 147.00   0.50   12.00    --  105.75  15.00-150.00   74
 20  ω    150.00 176.00   0.50   12.00    --  105.75  15.00-150.00   52
 21  ω    125.00 175.00   0.50   12.00    --  105.75  61.00-150.00  100
 22  ω    102.00 165.00   0.50   12.00    --  105.75  30.00 -90.00  126
 23  ω     87.00 113.00   0.50   12.00    --  105.75 -80.00 -63.60   52
 24  ω     92.00 118.00   0.50   12.00    --  105.75 -80.00  -6.50   52
 25  ω     73.00 117.00   0.50   12.00    --  105.75 -80.00 -99.92   88
 26  ω     82.00 126.00   0.50   12.00    --  105.75 -80.00-155.00   88
 27  ω     53.00  89.00   0.50   12.00    --  105.75 -77.00-120.00   72
 28  ω     35.00  63.00   0.50   12.00    --  105.75 -61.00 -60.00   56
 29  ω     37.00 101.00   0.50   12.00    --  105.75 -77.00 -60.00  128
 30  ω     54.00  80.00   0.50   12.00    --  105.75 -80.00  -6.50   52
 31  ω     37.00  68.00   0.50   12.00    --  105.75 -61.00  30.00   62
 32  ω     60.00 123.00   0.50   12.00    --  105.75 -80.00  60.27  126
 33  ω     41.00 122.00   0.50    3.00    --   48.77  26.00 -52.00  162
 34  ω     39.00  64.00   0.50   12.00    --  105.75 -61.00  60.00   50
 35  ω     45.00  73.00   0.50   12.00    --  105.75 -77.00  30.00   56
 36  ω     43.00  95.00   0.50   12.00    --  105.75 -77.00   0.00  104
 37  ω     38.00  68.00   0.50   12.00    --  105.75 -61.00  90.00   60
 38  ω     37.00  63.00   0.50   12.00    --  105.75 -80.00 126.86   52
 39  ω     40.00  88.00   0.50   12.00    --  105.75 -77.00 150.00   96
 40  ω     40.00  83.00   0.50   12.00    --  105.75 -77.00  90.00   86
 41  ω     37.00 124.00   0.50   12.00    --  105.75 -80.00  23.69  174
 42  ω     34.00  60.00   0.50   12.00    --  105.75 -61.00-150.00   52
 43  ω     42.00  78.00   0.50   12.00    --  105.75 -80.00-155.00   72
 44  ω     37.00  80.00   0.50   12.00    --  105.75 -77.00-150.00   86
 45  ω     40.00  74.00   0.50   12.00    --  105.75 -80.00 -63.60   68
 46  ω     34.00  59.00   0.50   12.00    --  105.75 -61.00-180.00   50
 47  ω    -10.00  17.00   0.50    3.00    --   48.77 -19.00   0.00   54
 48  ω     36.00  66.00   0.50   12.00    --  105.75 -61.00 120.00   60
 49  ω   -158.00 -92.00   0.50   12.00    --  -84.25 -26.00 143.00  132
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0925882000
_diffrn_orient_matrix_UB_12      0.0021706000
_diffrn_orient_matrix_UB_13      -0.0184073000
_diffrn_orient_matrix_UB_21      -0.0019573000
_diffrn_orient_matrix_UB_22      0.1837770000
_diffrn_orient_matrix_UB_23      -0.0184985000
_diffrn_orient_matrix_UB_31      -0.0118891000
_diffrn_orient_matrix_UB_32      -0.0474049000
_diffrn_orient_matrix_UB_33      -0.0726888000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_number_gt                5235
_reflns_number_total             5853
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2019)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.044
_refine_diff_density_min         -2.374
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5853
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²+6.1235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1145
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.23703(2) 0.33693(2) 0.36891(2) 0.02352(10) Uani 1 1 d . . . . .
P1 P 0.33875(8) 0.40236(16) 0.32753(6) 0.0271(3) Uani 1 1 d . . . . .
P2 P 0.14274(8) 0.34308(14) 0.42092(6) 0.0225(3) Uani 1 1 d . . . . .
O1 O 0.1758(3) 0.0331(6) 0.2899(3) 0.0540(13) Uani 1 1 d . . . . .
N1 N 0.3022(3) 0.5501(5) 0.4167(2) 0.0263(8) Uani 1 1 d . . . . .
N2 N 0.4087(3) 0.6893(6) 0.4182(2) 0.0331(10) Uani 1 1 d . . . . .
H2 H 0.451777 0.719846 0.409744 0.040 Uiso 1 1 calc R . . . .
N3 N 0.1490(3) 0.5808(6) 0.5191(2) 0.0300(9) Uani 1 1 d . . . . .
N4 N 0.2588(3) 0.4229(5) 0.5454(2) 0.0283(9) Uani 1 1 d . . . . .
H4 H 0.292547 0.346580 0.542235 0.034 Uiso 1 1 calc R . . . .
C1 C 0.3629(3) 0.5582(7) 0.3929(2) 0.0294(10) Uani 1 1 d . . . . .
C2 C 0.3102(4) 0.6819(6) 0.4585(3) 0.0301(11) Uani 1 1 d . . . . .
H2a H 0.275619 0.708484 0.482193 0.036 Uiso 1 1 calc R . . . .
C3 C 0.3772(4) 0.7686(7) 0.4598(3) 0.0350(12) Uani 1 1 d . . . . .
H3a H 0.397900 0.865695 0.484983 0.042 Uiso 1 1 calc R . . . .
C4 C 0.4258(3) 0.2605(7) 0.3435(3) 0.0326(11) Uani 1 1 d . . . . .
C5 C 0.5064(4) 0.3472(8) 0.3555(4) 0.0422(14) Uani 1 1 d . . . . .
H5a H 0.504643 0.401562 0.314047 0.063 Uiso 1 1 calc GR . . . .
H5b H 0.550357 0.266003 0.369051 0.063 Uiso 1 1 calc GR . . . .
H5c H 0.515952 0.429598 0.390992 0.063 Uiso 1 1 calc GR . . . .
C6 C 0.4066(4) 0.1381(8) 0.2860(3) 0.0440(14) Uani 1 1 d . . . . .
H6a H 0.350720 0.098995 0.273984 0.066 Uiso 1 1 calc GR . . . .
H6b H 0.443866 0.044449 0.299844 0.066 Uiso 1 1 calc GR . . . .
H6c H 0.412731 0.192037 0.247119 0.066 Uiso 1 1 calc GR . . . .
C7 C 0.4313(4) 0.1682(8) 0.4079(3) 0.0454(15) Uani 1 1 d . . . . .
H7a H 0.441688 0.247225 0.444730 0.068 Uiso 1 1 calc GR . . . .
H7b H 0.475677 0.088046 0.419383 0.068 Uiso 1 1 calc GR . . . .
H7c H 0.380193 0.110637 0.400645 0.068 Uiso 1 1 calc GR . . . .
C8 C 0.3070(4) 0.5212(8) 0.2475(3) 0.0390(13) Uani 1 1 d . . . . .
C9 C 0.2516(5) 0.6604(9) 0.2556(3) 0.055(2) Uani 1 1 d . . . . .
H9a H 0.203962 0.612091 0.261719 0.083 Uiso 1 1 calc GR . . . .
H9b H 0.234133 0.729863 0.215430 0.083 Uiso 1 1 calc GR . . . .
H9c H 0.281509 0.727498 0.294895 0.083 Uiso 1 1 calc GR . . . .
C10 C 0.3778(5) 0.5957(9) 0.2332(3) 0.0500(16) Uani 1 1 d . . . . .
H10a H 0.411769 0.658927 0.272311 0.075 Uiso 1 1 calc GR . . . .
H10b H 0.357276 0.668702 0.194216 0.075 Uiso 1 1 calc GR . . . .
H10c H 0.410045 0.507423 0.223927 0.075 Uiso 1 1 calc GR . . . .
C11 C 0.2582(4) 0.4080(9) 0.1902(3) 0.0470(15) Uani 1 1 d . . . . .
H11a H 0.293189 0.319142 0.185304 0.070 Uiso 1 1 calc GR . . . .
H11b H 0.237379 0.471356 0.148439 0.070 Uiso 1 1 calc GR . . . .
H11c H 0.212825 0.360684 0.200055 0.070 Uiso 1 1 calc GR . . . .
C12 C 0.1851(3) 0.4583(6) 0.4988(2) 0.0253(10) Uani 1 1 d . . . . .
C13 C 0.2037(4) 0.6226(7) 0.5817(3) 0.0345(12) Uani 1 1 d . . . . .
H13 H 0.195176 0.706645 0.609406 0.041 Uiso 1 1 calc R . . . .
C14 C 0.2710(3) 0.5277(7) 0.5984(2) 0.0334(11) Uani 1 1 d . . . . .
H14 H 0.317277 0.532766 0.638556 0.040 Uiso 1 1 calc R . . . .
C15 C 0.0521(3) 0.4629(6) 0.3676(2) 0.0293(10) Uani 1 1 d . . . . .
C16 C -0.0154(3) 0.4758(8) 0.3951(3) 0.0378(12) Uani 1 1 d . . . . .
H16a H -0.041283 0.367946 0.392431 0.057 Uiso 1 1 calc GR . . . .
H16b H -0.055708 0.555963 0.368552 0.057 Uiso 1 1 calc GR . . . .
H16c H 0.006901 0.511919 0.441931 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.0834(4) 0.6368(7) 0.3604(3) 0.0365(12) Uani 1 1 d . . . . .
H18a H 0.104504 0.690124 0.404467 0.055 Uiso 1 1 calc GR . . . .
H18b H 0.038751 0.702626 0.329995 0.055 Uiso 1 1 calc GR . . . .
H18c H 0.126626 0.628081 0.342132 0.055 Uiso 1 1 calc GR . . . .
C18 C 0.0189(4) 0.3864(8) 0.2967(3) 0.0385(13) Uani 1 1 d . . . . .
H19a H 0.061773 0.384347 0.277840 0.058 Uiso 1 1 calc GR . . . .
H19b H -0.026671 0.452651 0.267781 0.058 Uiso 1 1 calc GR . . . .
H19c H 0.000379 0.273748 0.299385 0.058 Uiso 1 1 calc GR . . . .
C19 C 0.1137(4) 0.1441(6) 0.4528(3) 0.0311(11) Uani 1 1 d . . . . .
C20 C 0.0492(4) 0.0520(7) 0.3960(3) 0.0375(12) Uani 1 1 d . . . . .
H21a H -0.000336 0.118380 0.379390 0.056 Uiso 1 1 calc GR . . . .
H21b H 0.037460 -0.053571 0.412816 0.056 Uiso 1 1 calc GR . . . .
H21c H 0.069118 0.032145 0.359478 0.056 Uiso 1 1 calc GR . . . .
C21 C 0.1900(4) 0.0381(7) 0.4791(3) 0.0370(12) Uani 1 1 d . . . . .
H22a H 0.209001 0.013577 0.442435 0.055 Uiso 1 1 calc GR . . . .
H22b H 0.177594 -0.065050 0.497244 0.055 Uiso 1 1 calc GR . . . .
H22c H 0.232262 0.097755 0.514643 0.055 Uiso 1 1 calc GR . . . .
C22 C 0.0830(4) 0.1768(7) 0.5103(3) 0.0363(13) Uani 1 1 d . . . . .
H23a H 0.123983 0.238725 0.545885 0.054 Uiso 1 1 calc GR . . . .
H23b H 0.072581 0.071669 0.528193 0.054 Uiso 1 1 calc GR . . . .
H23c H 0.032710 0.240911 0.493323 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.1980(4) 0.1521(8) 0.3208(3) 0.0381(13) Uani 1 1 d . . . . .
Br1 Br 0.57794(4) 0.81381(8) 0.40568(3) 0.04023(16) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.3363(12) . ?
Ir1 P2 2.3166(12) . ?
Ir1 N1 2.125(4) . ?
Ir1 C23 1.809(6) . ?
P1 C1 1.818(6) . ?
P1 C4 1.854(6) . ?
P1 C8 1.865(6) . ?
P2 C12 1.819(5) . ?
P2 C15 1.869(5) . ?
P2 C19 1.895(5) . ?
O1 C23 1.156(7) . ?
N1 C1 1.347(7) . ?
N1 C2 1.368(7) . ?
N2 C1 1.329(7) . ?
N2 C3 1.370(7) . ?
N3 C12 1.336(7) . ?
N3 C13 1.382(7) . ?
N4 C12 1.355(7) . ?
N4 C14 1.369(7) . ?
C2 C3 1.370(8) . ?
C4 C5 1.528(8) . ?
C4 C6 1.520(8) . ?
C4 C7 1.540(8) . ?
C8 C9 1.547(9) . ?
C8 C10 1.518(9) . ?
C8 C11 1.526(9) . ?
C13 C14 1.354(9) . ?
C15 C16 1.514(8) . ?
C15 C17 1.544(8) . ?
C15 C18 1.546(7) . ?
C19 C20 1.528(8) . ?
C19 C21 1.526(8) . ?
C19 C22 1.536(8) . ?

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
P2 Ir1 P1 164.68(4) . . ?
N1 Ir1 P1 68.81(12) . . ?
N1 Ir1 P2 96.40(12) . . ?
C23 Ir1 P1 99.28(19) . . ?
C23 Ir1 P2 95.60(19) . . ?
C23 Ir1 N1 168.0(2) . . ?
C1 P1 Ir1 82.32(17) . . ?
C1 P1 C4 110.0(2) . . ?
C1 P1 C8 104.7(3) . . ?
C4 P1 Ir1 119.46(18) . . ?
C4 P1 C8 116.4(3) . . ?
C8 P1 Ir1 116.6(2) . . ?
C12 P2 Ir1 108.71(16) . . ?
C12 P2 C15 105.6(2) . . ?
C12 P2 C19 100.6(2) . . ?
C15 P2 Ir1 109.08(17) . . ?
C15 P2 C19 112.2(3) . . ?
C19 P2 Ir1 119.37(17) . . ?
C1 N1 Ir1 103.1(3) . . ?
C1 N1 C2 107.4(4) . . ?
C2 N1 Ir1 149.4(4) . . ?
C1 N2 C3 108.0(5) . . ?
C12 N3 C13 104.3(4) . . ?
C12 N4 C14 107.4(4) . . ?
N1 C1 P1 105.0(4) . . ?
N2 C1 P1 144.1(4) . . ?
N2 C1 N1 109.8(5) . . ?
N1 C2 C3 107.5(5) . . ?
C2 C3 N2 107.3(5) . . ?
C5 C4 P1 114.1(4) . . ?
C5 C4 C7 108.7(5) . . ?
C6 C4 P1 109.2(4) . . ?
C6 C4 C5 111.0(5) . . ?
C6 C4 C7 109.2(5) . . ?
C7 C4 P1 104.3(4) . . ?
C9 C8 P1 105.5(4) . . ?
C10 C8 P1 113.2(4) . . ?
C10 C8 C9 109.6(6) . . ?
C10 C8 C11 110.3(5) . . ?
C11 C8 P1 108.7(4) . . ?
C11 C8 C9 109.4(6) . . ?
N3 C12 P2 126.3(4) . . ?
N3 C12 N4 111.5(4) . . ?
N4 C12 P2 122.2(4) . . ?
C14 C13 N3 110.9(5) . . ?
C13 C14 N4 106.0(5) . . ?
C16 C15 P2 115.1(4) . . ?
C16 C15 C17 109.7(5) . . ?
C16 C15 C18 109.5(5) . . ?
C17 C15 P2 106.1(4) . . ?
C17 C15 C18 107.0(5) . . ?
C18 C15 P2 109.2(4) . . ?
C20 C19 P2 110.7(4) . . ?
C20 C19 C22 109.9(5) . . ?
C21 C19 P2 107.1(4) . . ?
C21 C19 C20 108.9(5) . . ?
C21 C19 C22 108.9(5) . . ?
C22 C19 P2 111.2(4) . . ?
O1 C23 Ir1 177.5(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 Br1 0.88 2.39 3.262(5) 170.7 . yes
N4 H4 Br1 0.88 2.52 3.309(5) 149.8 3_666 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.089
_oxdiff_exptl_absorpt_empirical_full_min 0.500
####################################################################### 
# 
# 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_8015
_database_code_depnum_ccdc_archive 'CCDC 2123870'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2021-11-23 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;

# Crystallographer: Michael R. Gau

# Compound [LH-Ir][PF6]

_audit_creation_date             2019-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C23 H42 Ir N4 O P2, F6 P'
_chemical_formula_sum            'C23 H42 F6 Ir N4 O P3'
_chemical_formula_weight         789.71

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'
F F 0.0171 0.0103 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.0735(2)
_cell_length_b                   10.6615(2)
_cell_length_c                   23.5954(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.963(2)
_cell_angle_gamma                90
_cell_volume                     3033.18(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30592
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.8480
_cell_measurement_theta_min      2.4820
_exptl_absorpt_coefficient_mu    4.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.779
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Dectris Pilatus3 R 200K detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  21.00   0.50    2.00    --    5.07 -57.00-180.00  178
  2  ω    -23.00  39.00   0.50    2.00    --    5.07 -99.00 -60.00  124
  3  ω     39.00  84.00   0.50    2.00    --    5.07-178.00  90.00   90
  4  ω    -23.00  39.00   0.50    2.00    --    5.07 -99.00 -90.00  124
  5  ω    -23.00  29.00   0.50    2.00    --   -5.38 -99.00 -30.00  104
  6  ω    -83.00  -4.00   0.50    2.00    --   -5.38 -37.00 120.00  158
  7  ω    -59.00 -33.00   0.50    2.00    --   -5.38 -57.00  90.00   52
  8  ω      2.00  29.00   0.50    2.00    --   -5.38 -99.00-120.00   54
  9  ω    -19.00   9.00   0.50    2.00    --   -5.38 -99.00  30.00   56
 10  ω    -78.00  10.00   0.50    2.00    --   -5.38 -57.00  30.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Rigaku_Synergy-S_Dectris
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0019729000
_diffrn_orient_matrix_UB_12      -0.0080728000
_diffrn_orient_matrix_UB_13      -0.0298900000
_diffrn_orient_matrix_UB_21      -0.0514882000
_diffrn_orient_matrix_UB_22      0.0320509000
_diffrn_orient_matrix_UB_23      -0.0022318000
_diffrn_orient_matrix_UB_31      0.0283841000
_diffrn_orient_matrix_UB_32      0.0577064000
_diffrn_orient_matrix_UB_33      -0.0029145000
_diffrn_oxdiff_digest_frames     
;
013cda0f9a9d233eeb4bd83f1961e3f187000265ab7
;
_diffrn_oxdiff_digest_hkl        
;
01a4b93f6f1b0bc95ea00b1d9687d0ca143bc4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7357
_reflns_number_total             8416
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         8416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0206
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+0.4746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0467
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.67358(2) 0.88253(2) 0.63476(2) 0.00943(3) Uani 1 1 d . . . . .
P1 P 0.49100(4) 0.80951(5) 0.63494(2) 0.01050(10) Uani 1 1 d . . . . .
P2 P 0.86538(4) 0.90325(5) 0.64386(2) 0.01022(10) Uani 1 1 d . . . . .
O1 O 0.62583(13) 1.15575(14) 0.63402(7) 0.0214(3) Uani 1 1 d . . . . .
N1 N 0.66839(13) 0.68240(17) 0.63262(7) 0.0140(4) Uani 1 1 d . . . . .
N2 N 0.54201(15) 0.53469(16) 0.62869(7) 0.0156(4) Uani 1 1 d . . . . .
H2 H 0.478571 0.497895 0.628091 0.019 Uiso 1 1 calc R . . . .
N3 N 1.01408(15) 0.70443(17) 0.62528(8) 0.0194(4) Uani 1 1 d . . . . .
N4 N 0.88620(15) 0.73317(17) 0.55571(8) 0.0172(4) Uani 1 1 d . . . . .
H4 H 0.830242 0.764362 0.536562 0.021 Uiso 1 1 calc R . . . .
C1 C 0.55972(17) 0.65898(19) 0.63306(8) 0.0126(4) Uani 1 1 d . . . . .
C2 C 0.72163(18) 0.5686(2) 0.62805(10) 0.0175(4) Uani 1 1 d . . . . .
H2a H 0.797770 0.556444 0.626981 0.021 Uiso 1 1 calc R . . . .
C3 C 0.64267(19) 0.4772(2) 0.62538(10) 0.0191(5) Uani 1 1 d . . . . .
H3 H 0.654981 0.391521 0.621931 0.023 Uiso 1 1 calc R . . . .
C4 C 0.42099(17) 0.8189(2) 0.70353(9) 0.0147(4) Uani 1 1 d . . . . .
C5 C 0.51393(19) 0.8129(2) 0.75042(9) 0.0197(5) Uani 1 1 d . . . . .
H5a H 0.555945 0.737304 0.746383 0.030 Uiso 1 1 calc GR . . . .
H5b H 0.482071 0.813592 0.786868 0.030 Uiso 1 1 calc GR . . . .
H5c H 0.561866 0.884182 0.747333 0.030 Uiso 1 1 calc GR . . . .
C6 C 0.36136(19) 0.9459(2) 0.70603(10) 0.0222(5) Uani 1 1 d . . . . .
H6a H 0.412748 1.012155 0.698984 0.033 Uiso 1 1 calc GR . . . .
H6b H 0.332757 0.956902 0.742914 0.033 Uiso 1 1 calc GR . . . .
H6c H 0.301318 0.948124 0.677736 0.033 Uiso 1 1 calc GR . . . .
C7 C 0.33988(19) 0.7110(2) 0.71214(10) 0.0223(5) Uani 1 1 d . . . . .
H7a H 0.279741 0.715884 0.683982 0.033 Uiso 1 1 calc GR . . . .
H7b H 0.311308 0.717005 0.749267 0.033 Uiso 1 1 calc GR . . . .
H7c H 0.377737 0.632421 0.708583 0.033 Uiso 1 1 calc GR . . . .
C8 C 0.39964(17) 0.82390(19) 0.56956(9) 0.0137(4) Uani 1 1 d . . . . .
C9 C 0.28914(17) 0.7545(2) 0.57183(9) 0.0186(4) Uani 1 1 d . . . . .
H9a H 0.302694 0.668468 0.581987 0.028 Uiso 1 1 calc GR . . . .
H9b H 0.250427 0.758314 0.535296 0.028 Uiso 1 1 calc GR . . . .
H9c H 0.244917 0.793168 0.599636 0.028 Uiso 1 1 calc GR . . . .
C10 C 0.46601(19) 0.7694(2) 0.52112(9) 0.0205(5) Uani 1 1 d . . . . .
H10a H 0.537761 0.808329 0.521517 0.031 Uiso 1 1 calc GR . . . .
H10b H 0.426962 0.785517 0.485385 0.031 Uiso 1 1 calc GR . . . .
H10c H 0.474597 0.680609 0.526328 0.031 Uiso 1 1 calc GR . . . .
C11 C 0.38048(19) 0.9644(2) 0.55886(10) 0.0189(5) Uani 1 1 d . . . . .
H11a H 0.337290 0.998418 0.588240 0.028 Uiso 1 1 calc GR . . . .
H11b H 0.341495 0.975827 0.522735 0.028 Uiso 1 1 calc GR . . . .
H11c H 0.450647 1.006714 0.558915 0.028 Uiso 1 1 calc GR . . . .
C12 C 0.92680(17) 0.77204(19) 0.60789(9) 0.0134(4) Uani 1 1 d . . . . .
C13 C 1.0280(2) 0.6190(2) 0.58269(11) 0.0247(5) Uani 1 1 d . . . . .
H13 H 1.082928 0.557794 0.583371 0.030 Uiso 1 1 calc R . . . .
C14 C 0.9508(2) 0.6357(2) 0.53951(11) 0.0236(5) Uani 1 1 d . . . . .
H14 H 0.943428 0.590216 0.505882 0.028 Uiso 1 1 calc R . . . .
C15 C 0.91143(17) 0.88543(19) 0.72096(9) 0.0136(4) Uani 1 1 d . . . . .
C16 C 0.87091(18) 0.7549(2) 0.73899(9) 0.0195(5) Uani 1 1 d . . . . .
H16a H 0.793940 0.745422 0.727474 0.029 Uiso 1 1 calc GR . . . .
H16b H 0.880165 0.746819 0.779478 0.029 Uiso 1 1 calc GR . . . .
H16c H 0.913405 0.691251 0.721237 0.029 Uiso 1 1 calc GR . . . .
C17 C 0.85107(18) 0.9832(2) 0.75592(9) 0.0193(5) Uani 1 1 d . . . . .
H17a H 0.874502 1.065790 0.745689 0.029 Uiso 1 1 calc GR . . . .
H17b H 0.868511 0.969343 0.795588 0.029 Uiso 1 1 calc GR . . . .
H17c H 0.772486 0.975402 0.748338 0.029 Uiso 1 1 calc GR . . . .
C18 C 1.03689(18) 0.8958(2) 0.73366(9) 0.0177(4) Uani 1 1 d . . . . .
H18a H 1.074361 0.835359 0.711371 0.027 Uiso 1 1 calc GR . . . .
H18b H 1.053599 0.879965 0.773235 0.027 Uiso 1 1 calc GR . . . .
H18c H 1.061269 0.978652 0.724341 0.027 Uiso 1 1 calc GR . . . .
C19 C 0.93282(17) 1.0412(2) 0.60905(9) 0.0150(4) Uani 1 1 d . . . . .
C20 C 0.91793(19) 1.1620(2) 0.64328(10) 0.0203(5) Uani 1 1 d . . . . .
H20a H 0.840766 1.173624 0.649783 0.030 Uiso 1 1 calc GR . . . .
H20b H 0.944439 1.232238 0.622422 0.030 Uiso 1 1 calc GR . . . .
H20c H 0.959266 1.155658 0.679024 0.030 Uiso 1 1 calc GR . . . .
C21 C 0.87410(18) 1.0575(2) 0.55026(9) 0.0196(5) Uani 1 1 d . . . . .
H21a H 0.881577 0.981919 0.528659 0.029 Uiso 1 1 calc GR . . . .
H21b H 0.907085 1.126063 0.530863 0.029 Uiso 1 1 calc GR . . . .
H21c H 0.796905 1.074623 0.554483 0.029 Uiso 1 1 calc GR . . . .
C22 C 1.05687(17) 1.0186(2) 0.60132(10) 0.0204(5) Uani 1 1 d . . . . .
H22a H 1.094623 1.007558 0.637790 0.031 Uiso 1 1 calc GR . . . .
H22b H 1.087584 1.089523 0.582561 0.031 Uiso 1 1 calc GR . . . .
H22c H 1.065889 0.944717 0.578786 0.031 Uiso 1 1 calc GR . . . .
C23 C 0.64642(16) 1.0494(2) 0.63465(8) 0.0135(4) Uani 1 1 d . . . . .
P3 P 0.28999(5) 0.32630(5) 0.58979(2) 0.01581(11) Uani 1 1 d . . . . .
F1 F 0.31518(11) 0.43713(12) 0.63608(6) 0.0243(3) Uani 1 1 d . . . . .
F2 F 0.29211(12) 0.22506(13) 0.63921(6) 0.0276(3) Uani 1 1 d . . . . .
F3 F 0.26649(11) 0.21848(12) 0.54297(6) 0.0222(3) Uani 1 1 d . . . . .
F4 F 0.28756(14) 0.42902(13) 0.54037(6) 0.0348(4) Uani 1 1 d . . . . .
F5 F 0.42114(11) 0.31006(14) 0.58491(6) 0.0296(3) Uani 1 1 d . . . . .
F6 F 0.15985(11) 0.34451(14) 0.59576(7) 0.0306(3) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.3379(5) . ?
Ir1 P2 2.3251(5) . ?
Ir1 N1 2.1351(18) . ?
Ir1 C23 1.809(2) . ?
P1 C1 1.808(2) . ?
P1 C4 1.867(2) . ?
P1 C8 1.856(2) . ?
P2 C12 1.814(2) . ?
P2 C15 1.884(2) . ?
P2 C19 1.890(2) . ?
O1 C23 1.160(3) . ?
N1 C1 1.336(3) . ?
N1 C2 1.380(3) . ?
N2 C1 1.345(3) . ?
N2 C3 1.367(3) . ?
N3 C12 1.324(3) . ?
N3 C13 1.373(3) . ?
N4 C12 1.366(3) . ?
N4 C14 1.366(3) . ?
C2 C3 1.362(3) . ?
C4 C5 1.536(3) . ?
C4 C6 1.536(3) . ?
C4 C7 1.531(3) . ?
C8 C9 1.529(3) . ?
C8 C10 1.543(3) . ?
C8 C11 1.534(3) . ?
C13 C14 1.356(4) . ?
C15 C16 1.542(3) . ?
C15 C17 1.536(3) . ?
C15 C18 1.533(3) . ?
C19 C20 1.536(3) . ?
C19 C21 1.535(3) . ?
C19 C22 1.537(3) . ?
P3 F1 1.6270(14) . ?
P3 F2 1.5883(14) . ?
P3 F3 1.6092(13) . ?
P3 F4 1.5990(15) . ?
P3 F5 1.6029(14) . ?
P3 F6 1.5967(14) . ?

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
P2 Ir1 P1 165.040(18) . . ?
N1 Ir1 P1 68.95(4) . . ?
N1 Ir1 P2 97.18(5) . . ?
C23 Ir1 P1 99.02(6) . . ?
C23 Ir1 P2 94.95(6) . . ?
C23 Ir1 N1 167.87(8) . . ?
C1 P1 Ir1 82.05(7) . . ?
C1 P1 C4 107.32(9) . . ?
C1 P1 C8 107.87(9) . . ?
C4 P1 Ir1 116.93(7) . . ?
C8 P1 Ir1 119.40(7) . . ?
C8 P1 C4 116.10(10) . . ?
C12 P2 Ir1 108.22(7) . . ?
C12 P2 C15 105.46(9) . . ?
C12 P2 C19 101.60(10) . . ?
C15 P2 Ir1 108.80(7) . . ?
C15 P2 C19 112.70(9) . . ?
C19 P2 Ir1 118.90(7) . . ?
C1 N1 Ir1 102.37(13) . . ?
C1 N1 C2 107.32(17) . . ?
C2 N1 Ir1 150.15(14) . . ?
C1 N2 C3 107.91(17) . . ?
C12 N3 C13 105.05(19) . . ?
C12 N4 C14 107.44(18) . . ?
N1 C1 P1 106.63(14) . . ?
N1 C1 N2 109.62(18) . . ?
N2 C1 P1 143.59(16) . . ?
C3 C2 N1 107.74(18) . . ?
C2 C3 N2 107.40(19) . . ?
C5 C4 P1 106.00(14) . . ?
C5 C4 C6 109.59(18) . . ?
C6 C4 P1 108.33(14) . . ?
C7 C4 P1 113.33(15) . . ?
C7 C4 C5 108.77(18) . . ?
C7 C4 C6 110.68(18) . . ?
C9 C8 P1 114.40(14) . . ?
C9 C8 C10 109.35(17) . . ?
C9 C8 C11 110.71(17) . . ?
C10 C8 P1 106.00(14) . . ?
C11 C8 P1 107.19(14) . . ?
C11 C8 C10 108.97(17) . . ?
N3 C12 P2 127.78(16) . . ?
N3 C12 N4 110.91(18) . . ?
N4 C12 P2 121.29(15) . . ?
C14 C13 N3 111.0(2) . . ?
C13 C14 N4 105.6(2) . . ?
C16 C15 P2 105.98(14) . . ?
C17 C15 P2 109.00(14) . . ?
C17 C15 C16 107.33(17) . . ?
C18 C15 P2 114.88(14) . . ?
C18 C15 C16 109.61(17) . . ?
C18 C15 C17 109.72(17) . . ?
C20 C19 P2 111.06(15) . . ?
C20 C19 C22 109.57(18) . . ?
C21 C19 P2 106.95(14) . . ?
C21 C19 C20 108.63(18) . . ?
C21 C19 C22 108.54(18) . . ?
C22 C19 P2 111.97(15) . . ?
O1 C23 Ir1 177.99(18) . . ?
F2 P3 F1 90.31(8) . . ?
F2 P3 F3 90.81(7) . . ?
F2 P3 F4 179.56(9) . . ?
F2 P3 F5 90.05(8) . . ?
F2 P3 F6 89.80(8) . . ?
F3 P3 F1 178.71(8) . . ?
F4 P3 F1 89.31(8) . . ?
F4 P3 F3 89.58(8) . . ?
F4 P3 F5 90.14(9) . . ?
F5 P3 F1 88.60(7) . . ?
F5 P3 F3 90.76(7) . . ?
F6 P3 F1 90.18(7) . . ?
F6 P3 F3 90.46(8) . . ?
F6 P3 F4 90.00(9) . . ?
F6 P3 F5 178.77(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.247
_oxdiff_exptl_absorpt_empirical_full_min 0.801
####################################################################### 
# 
# 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_8062
_database_code_depnum_ccdc_archive 'CCDC 2123867'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2021-11-23 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

# Compound [LH-Ir]

_audit_creation_date             2020-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C23 H41 Ir N4 O P2, 1.5(C2 H3 N)'
_chemical_formula_sum            'C26 H45.50 Ir N5.50 O P2'
_chemical_formula_weight         705.32
_chemical_oxdiff_formula         'C79 H138 N12 O3 P6 Ir3'

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'
Ir Ir -1.4442 7.9887 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

loop_
_space_group_symop_operation_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                   26.01830(10)
_cell_length_b                   23.43300(10)
_cell_length_c                   31.3406(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19107.95(16)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    217240
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.35
_cell_measurement_theta_min      1.73
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.510
_exptl_absorpt_coefficient_mu    4.319
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       prism
_exptl_crystal_F_000             8520
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            563209
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_min         1.738
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            HyPix-6000HE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  96.00   0.50   10.00    --   19.17  57.00 -58.00  214
  2  ω    -11.00  96.00   0.50   10.00    --   19.17  57.00-120.00  214
  3  ω    -11.00  96.00   0.50   10.00    --   19.17  57.00 -30.00  214
  4  ω    -19.00  98.00   0.50   10.00    --   19.17  77.00  90.00  234
  5  ω    -20.00 103.00   0.50   10.00    --   19.17  37.00  60.00  246
  6  ω    -51.00  57.00   0.50   10.00    --  -20.58  57.00 -58.00  216
  7  ω    -58.00  41.00   0.50   10.00    --   19.17 -57.00 159.00  198
  8  ω    -64.00  18.00   0.50   10.00    --   19.17 -37.00   0.00  164
  9  ω    -60.00  34.00   0.50   10.00    --   19.17 -77.00-120.00  188
 10  ω    -58.00  41.00   0.50   10.00    --   19.17 -57.00  60.00  198
 11  ω    -98.00  10.00   0.50   10.00    --  -20.58 -57.00 159.00  216
 12  ω    -99.00  18.00   0.50   10.00    --  -20.58 -77.00 120.00  234
 13  ω    -99.00  18.00   0.50   10.00    --  -20.58 -77.00   0.00  234
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0182505000
_diffrn_orient_matrix_UB_12      -0.0182525000
_diffrn_orient_matrix_UB_13      -0.0098404000
_diffrn_orient_matrix_UB_21      -0.0096014000
_diffrn_orient_matrix_UB_22      0.0233858000
_diffrn_orient_matrix_UB_23      -0.0119710000
_diffrn_orient_matrix_UB_31      0.0178400000
_diffrn_orient_matrix_UB_32      -0.0060879000
_diffrn_orient_matrix_UB_33      -0.0164930000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_number_gt                21647
_reflns_number_total             23761
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.502
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         23761
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.264
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+118.6224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0996
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.58285(2) 0.47031(2) 0.70966(2) 0.01479(4) Uani 1 1 d . . . . .
P1 P 0.55254(5) 0.56350(5) 0.71681(4) 0.0185(2) Uani 1 1 d . . . . .
P2 P 0.62376(5) 0.38849(5) 0.68513(4) 0.0162(2) Uani 1 1 d . . . . .
O1 O 0.58307(17) 0.44248(18) 0.80216(12) 0.0317(9) Uani 1 1 d . . . . .
N1 N 0.57669(16) 0.51054(17) 0.65027(12) 0.0175(8) Uani 1 1 d . . . . .
N2 N 0.55328(16) 0.59758(18) 0.62568(13) 0.0193(8) Uani 1 1 d . . . . .
N3 N 0.55190(16) 0.37393(18) 0.62035(13) 0.0188(8) Uani 1 1 d . . . . .
H3 H 0.527078 0.388952 0.635766 0.023 Uiso 1 1 calc R . . . .
N4 N 0.62939(17) 0.3440(2) 0.60156(14) 0.0252(9) Uani 1 1 d . . . . .
C1 C 0.55888(19) 0.5639(2) 0.65955(15) 0.0186(9) Uani 1 1 d . . . . .
C2 C 0.56882(19) 0.5630(2) 0.59250(15) 0.0200(9) Uani 1 1 d . . . . .
H2 H 0.569361 0.574376 0.563398 0.024 Uiso 1 1 calc R . . . .
C3 C 0.58339(18) 0.5103(2) 0.60687(15) 0.0186(9) Uani 1 1 d . . . . .
H3a H 0.595740 0.479517 0.590035 0.022 Uiso 1 1 calc R . . . .
C4 C 0.60190(18) 0.3688(2) 0.63208(15) 0.0173(9) Uani 1 1 d . . . . .
C5 C 0.5470(2) 0.3515(2) 0.58013(16) 0.0254(11) Uani 1 1 d . . . . .
H5 H 0.516614 0.348911 0.563464 0.030 Uiso 1 1 calc R . . . .
C6 C 0.5951(2) 0.3337(2) 0.56916(17) 0.0277(11) Uani 1 1 d . . . . .
H6 H 0.603790 0.316604 0.542646 0.033 Uiso 1 1 calc R . . . .
C7 C 0.4847(2) 0.5779(2) 0.73284(17) 0.0257(11) Uani 1 1 d . . . . .
C8 C 0.4508(2) 0.5500(3) 0.69879(19) 0.0309(12) Uani 1 1 d . . . . .
H8a H 0.456568 0.568836 0.671281 0.046 Uiso 1 1 calc GR . . . .
H8b H 0.414608 0.553865 0.706900 0.046 Uiso 1 1 calc GR . . . .
H8c H 0.459603 0.509471 0.696398 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.4703(3) 0.6413(3) 0.7360(2) 0.0377(14) Uani 1 1 d . . . . .
H9a H 0.491279 0.659611 0.758113 0.056 Uiso 1 1 calc GR . . . .
H9b H 0.433883 0.644920 0.743404 0.056 Uiso 1 1 calc GR . . . .
H9c H 0.476693 0.659968 0.708508 0.056 Uiso 1 1 calc GR . . . .
C10 C 0.4747(3) 0.5485(3) 0.7760(2) 0.0381(14) Uani 1 1 d . . . . .
H10a H 0.481451 0.507514 0.773275 0.057 Uiso 1 1 calc GR . . . .
H10b H 0.438814 0.554448 0.784368 0.057 Uiso 1 1 calc GR . . . .
H10c H 0.497457 0.564809 0.797681 0.057 Uiso 1 1 calc GR . . . .
C11 C 0.5994(2) 0.6159(2) 0.73864(16) 0.0234(10) Uani 1 1 d . . . . .
C12 C 0.5921(3) 0.6764(2) 0.71987(19) 0.0319(13) Uani 1 1 d . . . . .
H12a H 0.589403 0.673936 0.688731 0.048 Uiso 1 1 calc GR . . . .
H12b H 0.621590 0.700296 0.727525 0.048 Uiso 1 1 calc GR . . . .
H12c H 0.560585 0.693334 0.731447 0.048 Uiso 1 1 calc GR . . . .
C13 C 0.5958(3) 0.6164(3) 0.78754(18) 0.0335(13) Uani 1 1 d . . . . .
H13a H 0.563015 0.633403 0.796211 0.050 Uiso 1 1 calc GR . . . .
H13b H 0.624212 0.638870 0.799316 0.050 Uiso 1 1 calc GR . . . .
H13c H 0.597846 0.577183 0.798297 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.6529(2) 0.5945(2) 0.72562(19) 0.0289(12) Uani 1 1 d . . . . .
H14a H 0.659082 0.556941 0.738447 0.043 Uiso 1 1 calc GR . . . .
H14b H 0.679065 0.621419 0.735612 0.043 Uiso 1 1 calc GR . . . .
H14c H 0.654726 0.591314 0.694472 0.043 Uiso 1 1 calc GR . . . .
C15 C 0.6117(2) 0.3194(2) 0.71503(16) 0.0228(10) Uani 1 1 d . . . . .
C16 C 0.5545(2) 0.3186(2) 0.72511(18) 0.0264(11) Uani 1 1 d . . . . .
H16a H 0.546160 0.350596 0.743959 0.040 Uiso 1 1 calc GR . . . .
H16b H 0.545737 0.282589 0.739296 0.040 Uiso 1 1 calc GR . . . .
H16c H 0.534874 0.321960 0.698559 0.040 Uiso 1 1 calc GR . . . .
C17 C 0.6243(3) 0.2665(2) 0.6881(2) 0.0344(13) Uani 1 1 d . . . . .
H17a H 0.604962 0.267883 0.661353 0.052 Uiso 1 1 calc GR . . . .
H17b H 0.614862 0.232002 0.704015 0.052 Uiso 1 1 calc GR . . . .
H17c H 0.661237 0.265737 0.681902 0.052 Uiso 1 1 calc GR . . . .
C18 C 0.6422(2) 0.3178(2) 0.75689(17) 0.0295(12) Uani 1 1 d . . . . .
H18a H 0.678838 0.312641 0.750587 0.044 Uiso 1 1 calc GR . . . .
H18b H 0.630077 0.286062 0.774542 0.044 Uiso 1 1 calc GR . . . .
H18c H 0.637306 0.353815 0.772287 0.044 Uiso 1 1 calc GR . . . .
C19 C 0.69423(18) 0.4036(2) 0.67865(17) 0.0224(10) Uani 1 1 d . . . . .
C20 C 0.6992(2) 0.4484(3) 0.64355(19) 0.0313(12) Uani 1 1 d . . . . .
H20a H 0.687318 0.432330 0.616436 0.047 Uiso 1 1 calc GR . . . .
H20b H 0.735303 0.459901 0.640839 0.047 Uiso 1 1 calc GR . . . .
H20c H 0.678298 0.481773 0.650855 0.047 Uiso 1 1 calc GR . . . .
C21 C 0.7147(2) 0.4296(3) 0.72032(19) 0.0293(12) Uani 1 1 d . . . . .
H21a H 0.693169 0.462064 0.728551 0.044 Uiso 1 1 calc GR . . . .
H21b H 0.750154 0.442517 0.716069 0.044 Uiso 1 1 calc GR . . . .
H21c H 0.713861 0.400695 0.742935 0.044 Uiso 1 1 calc GR . . . .
C22 C 0.7269(2) 0.3517(3) 0.66647(19) 0.0314(12) Uani 1 1 d . . . . .
H22a H 0.726647 0.324098 0.689970 0.047 Uiso 1 1 calc GR . . . .
H22b H 0.762243 0.363914 0.660852 0.047 Uiso 1 1 calc GR . . . .
H22c H 0.712586 0.333837 0.640796 0.047 Uiso 1 1 calc GR . . . .
C23 C 0.5833(2) 0.4509(2) 0.76593(15) 0.0203(9) Uani 1 1 d . . . . .
Ir1' Ir 0.39606(2) 0.23872(2) 0.42805(2) 0.01773(5) Uani 1 1 d . . . . .
P1' P 0.31772(5) 0.27844(5) 0.45030(4) 0.0196(2) Uani 1 1 d . . . . .
P2' P 0.48144(5) 0.21091(5) 0.42492(4) 0.0197(2) Uani 1 1 d . . . . .
O1' O 0.35607(17) 0.15194(19) 0.36717(15) 0.0395(11) Uani 1 1 d . . . . .
N1' N 0.40761(16) 0.30503(17) 0.47144(13) 0.0177(8) Uani 1 1 d . . . . .
N2' N 0.35822(17) 0.36802(18) 0.50800(13) 0.0212(8) Uani 1 1 d . . . . .
N3' N 0.51566(17) 0.32217(18) 0.41156(13) 0.0209(8) Uani 1 1 d . . . . .
H3' H 0.488496 0.330989 0.396182 0.025 Uiso 1 1 calc R . . . .
N4' N 0.56918(19) 0.2718(2) 0.45145(15) 0.0287(10) Uani 1 1 d . . . . .
C1' C 0.35936(19) 0.3240(2) 0.48082(15) 0.0190(9) Uani 1 1 d . . . . .
C2' C 0.4096(2) 0.3775(2) 0.51609(15) 0.0205(10) Uani 1 1 d . . . . .
H2' H 0.422274 0.406602 0.534391 0.025 Uiso 1 1 calc R . . . .
C3' C 0.44003(19) 0.3395(2) 0.49423(15) 0.0182(9) Uani 1 1 d . . . . .
H3a' H 0.476493 0.337467 0.494832 0.022 Uiso 1 1 calc R . . . .
C4' C 0.5248(2) 0.2714(2) 0.43112(16) 0.0208(10) Uani 1 1 d . . . . .
C5' C 0.5565(2) 0.3569(2) 0.42023(18) 0.0275(11) Uani 1 1 d . . . . .
H5' H 0.561201 0.395251 0.411139 0.033 Uiso 1 1 calc R . . . .
C6' C 0.5889(2) 0.3253(3) 0.44452(19) 0.0325(12) Uani 1 1 d . . . . .
H6' H 0.620910 0.338420 0.455283 0.039 Uiso 1 1 calc R . . . .
C7' C 0.2789(2) 0.3239(2) 0.41358(16) 0.0226(10) Uani 1 1 d . . . . .
C8' C 0.3169(3) 0.3646(3) 0.3922(2) 0.0425(16) Uani 1 1 d . . . . .
H8a' H 0.332610 0.389251 0.413887 0.064 Uiso 1 1 calc GR . . . .
H8b' H 0.298802 0.388197 0.371237 0.064 Uiso 1 1 calc GR . . . .
H8c' H 0.343817 0.342503 0.377843 0.064 Uiso 1 1 calc GR . . . .
C9' C 0.2387(3) 0.3598(3) 0.4366(2) 0.0442(16) Uani 1 1 d . . . . .
H9a' H 0.213119 0.334634 0.449816 0.066 Uiso 1 1 calc GR . . . .
H9b' H 0.221600 0.385058 0.416105 0.066 Uiso 1 1 calc GR . . . .
H9c' H 0.255389 0.382789 0.458739 0.066 Uiso 1 1 calc GR . . . .
C10' C 0.2537(3) 0.2866(3) 0.3797(2) 0.0481(19) Uani 1 1 d . . . . .
H10a' H 0.279045 0.259737 0.368282 0.072 Uiso 1 1 calc GR . . . .
H10b' H 0.240741 0.310803 0.356519 0.072 Uiso 1 1 calc GR . . . .
H10c' H 0.225079 0.265441 0.392408 0.072 Uiso 1 1 calc GR . . . .
C11' C 0.2781(2) 0.2354(3) 0.4886(2) 0.0331(13) Uani 1 1 d . . . . .
C12' C 0.2504(3) 0.2733(4) 0.5222(3) 0.059(2) Uani 1 1 d . . . . .
H12a' H 0.274360 0.302070 0.533077 0.089 Uiso 1 1 calc GR . . . .
H12b' H 0.238329 0.249403 0.545804 0.089 Uiso 1 1 calc GR . . . .
H12c' H 0.220947 0.292355 0.508820 0.089 Uiso 1 1 calc GR . . . .
C13' C 0.2407(4) 0.1976(5) 0.4649(3) 0.087(4) Uani 1 1 d . . . . .
H13a' H 0.212535 0.220882 0.453553 0.131 Uiso 1 1 calc GR . . . .
H13b' H 0.226753 0.168883 0.484480 0.131 Uiso 1 1 calc GR . . . .
H13c' H 0.258469 0.178510 0.441326 0.131 Uiso 1 1 calc GR . . . .
C14' C 0.3161(3) 0.1986(3) 0.5133(2) 0.0461(17) Uani 1 1 d . . . . .
H14a' H 0.335390 0.174577 0.493286 0.069 Uiso 1 1 calc GR . . . .
H14b' H 0.297387 0.174354 0.533436 0.069 Uiso 1 1 calc GR . . . .
H14c' H 0.340009 0.223221 0.528922 0.069 Uiso 1 1 calc GR . . . .
C15' C 0.5060(2) 0.1805(2) 0.37268(16) 0.0252(11) Uani 1 1 d . . . . .
C16' C 0.4824(2) 0.2173(3) 0.33712(17) 0.0299(12) Uani 1 1 d . . . . .
H16a' H 0.444869 0.214745 0.338447 0.045 Uiso 1 1 calc GR . . . .
H16b' H 0.494346 0.203425 0.309315 0.045 Uiso 1 1 calc GR . . . .
H16c' H 0.493059 0.257057 0.340910 0.045 Uiso 1 1 calc GR . . . .
C17' C 0.5646(2) 0.1844(3) 0.36892(19) 0.0340(13) Uani 1 1 d . . . . .
H17a' H 0.575014 0.224617 0.368740 0.051 Uiso 1 1 calc GR . . . .
H17b' H 0.575748 0.166155 0.342352 0.051 Uiso 1 1 calc GR . . . .
H17c' H 0.580556 0.165022 0.393252 0.051 Uiso 1 1 calc GR . . . .
C18' C 0.4881(2) 0.1184(2) 0.3669(2) 0.0335(13) Uani 1 1 d . . . . .
H18a' H 0.506643 0.093709 0.386939 0.050 Uiso 1 1 calc GR . . . .
H18b' H 0.495092 0.105990 0.337633 0.050 Uiso 1 1 calc GR . . . .
H18c' H 0.451097 0.115844 0.372549 0.050 Uiso 1 1 calc GR . . . .
C19' C 0.4968(2) 0.1629(2) 0.47164(18) 0.0284(11) Uani 1 1 d . . . . .
C20' C 0.4905(2) 0.1989(3) 0.51224(18) 0.0318(12) Uani 1 1 d . . . . .
H20a' H 0.516231 0.229384 0.512491 0.048 Uiso 1 1 calc GR . . . .
H20b' H 0.495145 0.174531 0.537368 0.048 Uiso 1 1 calc GR . . . .
H20c' H 0.455978 0.215662 0.512784 0.048 Uiso 1 1 calc GR . . . .
C21' C 0.4566(2) 0.1147(2) 0.4730(2) 0.0340(13) Uani 1 1 d . . . . .
H21a' H 0.422111 0.131200 0.474842 0.051 Uiso 1 1 calc GR . . . .
H21b' H 0.462891 0.090482 0.497959 0.051 Uiso 1 1 calc GR . . . .
H21c' H 0.459337 0.091604 0.446988 0.051 Uiso 1 1 calc GR . . . .
C22' C 0.5509(3) 0.1372(3) 0.4710(2) 0.0374(14) Uani 1 1 d . . . . .
H22a' H 0.554911 0.113535 0.445401 0.056 Uiso 1 1 calc GR . . . .
H22b' H 0.555877 0.113630 0.496457 0.056 Uiso 1 1 calc GR . . . .
H22c' H 0.576386 0.167939 0.470599 0.056 Uiso 1 1 calc GR . . . .
C23' C 0.3729(2) 0.1852(2) 0.39080(18) 0.0265(11) Uani 1 1 d . . . . .
Ir1" Ir 0.29953(2) 0.41419(2) 0.63142(2) 0.01901(5) Uani 1 1 d . . . . .
P1" P 0.36421(5) 0.36194(6) 0.66549(4) 0.0199(2) Uani 1 1 d . . . . .
P2" P 0.25391(5) 0.48636(6) 0.59809(4) 0.0209(3) Uani 1 1 d . . . . .
O1" O 0.20903(17) 0.3486(2) 0.66180(17) 0.0466(12) Uani 1 1 d . . . . .
N1" N 0.37222(15) 0.44663(17) 0.61693(13) 0.0183(8) Uani 1 1 d . . . . .
N2" N 0.45496(15) 0.42567(18) 0.63352(13) 0.0186(8) Uani 1 1 d . . . . .
N3" N 0.2922(2) 0.5647(2) 0.53661(15) 0.0306(11) Uani 1 1 d . . . . .
N4" N 0.31147(16) 0.47386(19) 0.52430(13) 0.0195(8) Uani 1 1 d . . . . .
H4" H 0.313372 0.436646 0.527703 0.023 Uiso 1 1 calc R . . . .
C1" C 0.40549(18) 0.4124(2) 0.63882(15) 0.0182(9) Uani 1 1 d . . . . .
C2" C 0.45289(19) 0.4720(2) 0.60636(16) 0.0202(9) Uani 1 1 d . . . . .
H2" H 0.482061 0.492158 0.596118 0.024 Uiso 1 1 calc R . . . .
C3" C 0.40299(18) 0.4849(2) 0.59619(15) 0.0178(9) Uani 1 1 d . . . . .
H3" H 0.391841 0.514985 0.578062 0.021 Uiso 1 1 calc R . . . .
C4" C 0.28829(19) 0.5116(2) 0.55121(16) 0.0207(10) Uani 1 1 d . . . . .
C5" C 0.3191(3) 0.5597(3) 0.4989(2) 0.0354(14) Uani 1 1 d . . . . .
H5" H 0.328056 0.590688 0.480843 0.043 Uiso 1 1 calc R . . . .
C6" C 0.3311(2) 0.5044(2) 0.49123(17) 0.0280(11) Uani 1 1 d . . . . .
H6" H 0.349553 0.489869 0.467445 0.034 Uiso 1 1 calc R . . . .
C7" C 0.3715(2) 0.3734(2) 0.72429(16) 0.0256(11) Uani 1 1 d . . . . .
C8" C 0.3513(2) 0.4341(3) 0.73301(17) 0.0279(11) Uani 1 1 d . . . . .
H8a" H 0.372644 0.461861 0.717831 0.042 Uiso 1 1 calc GR . . . .
H8b" H 0.352587 0.441823 0.763718 0.042 Uiso 1 1 calc GR . . . .
H8c" H 0.315666 0.437096 0.723031 0.042 Uiso 1 1 calc GR . . . .
C9" C 0.4276(2) 0.3699(3) 0.73890(18) 0.0328(13) Uani 1 1 d . . . . .
H9a" H 0.439488 0.330254 0.736982 0.049 Uiso 1 1 calc GR . . . .
H9b" H 0.430258 0.382997 0.768503 0.049 Uiso 1 1 calc GR . . . .
H9c" H 0.448933 0.394064 0.720560 0.049 Uiso 1 1 calc GR . . . .
C10" C 0.3378(3) 0.3306(3) 0.74872(19) 0.0365(14) Uani 1 1 d . . . . .
H10a" H 0.302348 0.332944 0.738269 0.055 Uiso 1 1 calc GR . . . .
H10b" H 0.338562 0.339596 0.779242 0.055 Uiso 1 1 calc GR . . . .
H10c" H 0.350938 0.291834 0.744219 0.055 Uiso 1 1 calc GR . . . .
C11" C 0.3801(2) 0.2882(2) 0.64734(17) 0.0237(10) Uani 1 1 d . . . . .
C12" C 0.4281(2) 0.2630(2) 0.66840(19) 0.0289(12) Uani 1 1 d . . . . .
H12a" H 0.456720 0.289922 0.665624 0.043 Uiso 1 1 calc GR . . . .
H12b" H 0.437060 0.226985 0.654372 0.043 Uiso 1 1 calc GR . . . .
H12c" H 0.421200 0.255973 0.698692 0.043 Uiso 1 1 calc GR . . . .
C13" C 0.3328(2) 0.2499(3) 0.6548(2) 0.0389(15) Uani 1 1 d . . . . .
H13a" H 0.326416 0.246408 0.685529 0.058 Uiso 1 1 calc GR . . . .
H13b" H 0.339217 0.211999 0.642720 0.058 Uiso 1 1 calc GR . . . .
H13c" H 0.302697 0.266902 0.640977 0.058 Uiso 1 1 calc GR . . . .
C14" C 0.3891(3) 0.2923(3) 0.59958(18) 0.0335(13) Uani 1 1 d . . . . .
H14a" H 0.360396 0.312674 0.586246 0.050 Uiso 1 1 calc GR . . . .
H14b" H 0.391494 0.253776 0.587513 0.050 Uiso 1 1 calc GR . . . .
H14c" H 0.421160 0.312938 0.594159 0.050 Uiso 1 1 calc GR . . . .
C15" C 0.2506(2) 0.5495(3) 0.63469(17) 0.0301(12) Uani 1 1 d . . . . .
C16" C 0.3065(2) 0.5693(3) 0.6421(2) 0.0363(14) Uani 1 1 d . . . . .
H16a" H 0.326756 0.537504 0.653531 0.054 Uiso 1 1 calc GR . . . .
H16b" H 0.306797 0.600973 0.662523 0.054 Uiso 1 1 calc GR . . . .
H16c" H 0.321420 0.581941 0.615010 0.054 Uiso 1 1 calc GR . . . .
C17" C 0.2194(3) 0.5999(3) 0.6181(2) 0.0398(15) Uani 1 1 d . . . . .
H17a" H 0.231712 0.610614 0.589662 0.060 Uiso 1 1 calc GR . . . .
H17b" H 0.223237 0.632351 0.637555 0.060 Uiso 1 1 calc GR . . . .
H17c" H 0.183016 0.589121 0.616398 0.060 Uiso 1 1 calc GR . . . .
C18" C 0.2286(3) 0.5300(3) 0.67810(19) 0.0399(15) Uani 1 1 d . . . . .
H18a" H 0.192891 0.517661 0.674353 0.060 Uiso 1 1 calc GR . . . .
H18b" H 0.229790 0.561883 0.698348 0.060 Uiso 1 1 calc GR . . . .
H18c" H 0.249098 0.498220 0.689143 0.060 Uiso 1 1 calc GR . . . .
C19" C 0.1892(2) 0.4690(3) 0.57414(18) 0.0299(12) Uani 1 1 d . . . . .
C20" C 0.1946(2) 0.4110(3) 0.5519(2) 0.0371(14) Uani 1 1 d . . . . .
H20a" H 0.224014 0.412054 0.532355 0.056 Uiso 1 1 calc GR . . . .
H20b" H 0.163227 0.402687 0.535775 0.056 Uiso 1 1 calc GR . . . .
H20c" H 0.200101 0.381181 0.573348 0.056 Uiso 1 1 calc GR . . . .
C21" C 0.1477(2) 0.4634(3) 0.6090(2) 0.0394(15) Uani 1 1 d . . . . .
H21a" H 0.160129 0.437927 0.631536 0.059 Uiso 1 1 calc GR . . . .
H21b" H 0.116285 0.447654 0.596470 0.059 Uiso 1 1 calc GR . . . .
H21c" H 0.140466 0.501114 0.621101 0.059 Uiso 1 1 calc GR . . . .
C22" C 0.1724(3) 0.5133(3) 0.5406(2) 0.0441(16) Uani 1 1 d . . . . .
H22a" H 0.168588 0.550718 0.554270 0.066 Uiso 1 1 calc GR . . . .
H22b" H 0.139424 0.501752 0.528177 0.066 Uiso 1 1 calc GR . . . .
H22c" H 0.198398 0.515694 0.518088 0.066 Uiso 1 1 calc GR . . . .
C23" C 0.2438(2) 0.3752(3) 0.64942(19) 0.0294(12) Uani 1 1 d . . . . .
N5 N 0.6727(7) 0.4428(8) 0.1507(4) 0.106(6) Uani 0.5 1 d . U P . .
C24 C 0.6815(4) 0.4277(6) 0.1853(3) 0.061(4) Uani 0.5 1 d G U P . .
C25 C 0.6925(7) 0.4088(10) 0.2285(4) 0.091(7) Uani 0.5 1 d G U P . .
H25a H 0.733548 0.414074 0.235589 0.136 Uiso 0.5 1 d G . P . .
H25b H 0.682405 0.363608 0.232209 0.136 Uiso 0.5 1 d G . P . .
H25c H 0.670240 0.433848 0.251541 0.136 Uiso 0.5 1 d G . P . .
N6 N 0.7278(5) 0.3019(6) 0.2809(5) 0.169(6) Uani 1 1 d . U . . .
C26 C 0.7066(4) 0.2932(4) 0.3129(5) 0.145(6) Uani 1 1 d G U . . .
C27 C 0.6801(7) 0.2824(6) 0.3529(6) 0.174(7) Uani 1 1 d G U . . .
H27a H 0.641589 0.301349 0.352289 0.262 Uiso 1 1 d G . . . .
H27b H 0.701669 0.300964 0.379648 0.262 Uiso 1 1 d G . . . .
H27c H 0.676356 0.236257 0.358295 0.262 Uiso 1 1 d G . . . .
N7 N 0.4142(6) 0.1272(5) 0.5988(5) 0.193(7) Uani 1 1 d . U . . .
C28 C 0.4419(4) 0.0882(4) 0.5995(3) 0.143(6) Uani 1 1 d G U . . .
C29 C 0.4764(5) 0.0395(4) 0.6004(5) 0.116(5) Uani 1 1 d G U . . .
H29a H 0.513861 0.051112 0.586882 0.174 Uiso 1 1 d G . . . .
H29b H 0.460282 0.004132 0.581663 0.174 Uiso 1 1 d G . . . .
H29c H 0.482094 0.024905 0.633347 0.174 Uiso 1 1 d G . . . .
N8 N 0.0911(5) 0.4658(5) 0.4448(4) 0.167(6) Uani 1 1 d . U . . .
C30 C 0.1259(5) 0.4935(4) 0.4344(3) 0.152(6) Uani 1 1 d G U . . .
C31 C 0.1695(5) 0.5282(6) 0.4214(5) 0.149(6) Uani 1 1 d G U . . .
H31a H 0.158706 0.573512 0.420746 0.224 Uiso 1 1 d G . . . .
H31b H 0.182460 0.515741 0.389390 0.224 Uiso 1 1 d G . . . .
H31c H 0.201506 0.522716 0.443820 0.224 Uiso 1 1 d G . . . .
N9 N 0.5256(4) 0.1585(4) 0.6462(3) 0.130(5) Uani 1 1 d . U . . .
C32 C 0.5599(3) 0.1651(3) 0.6229(2) 0.078(3) Uani 1 1 d G U . . .
C33 C 0.6027(3) 0.1733(4) 0.5938(3) 0.073(3) Uani 1 1 d G U . . .
H33a H 0.601002 0.216008 0.579391 0.109 Uiso 1 1 d G . . . .
H33b H 0.601460 0.141428 0.568110 0.109 Uiso 1 1 d G . . . .
H33c H 0.639350 0.168955 0.610841 0.109 Uiso 1 1 d G . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.3326(13) . ?
Ir1 P2 2.3238(12) . ?
Ir1 N1 2.093(4) . ?
Ir1 C23 1.821(5) . ?
P1 C1 1.802(5) . ?
P1 C7 1.867(6) . ?
P1 C11 1.862(5) . ?
P2 C4 1.817(5) . ?
P2 C15 1.898(5) . ?
P2 C19 1.878(5) . ?
O1 C23 1.153(6) . ?
N1 C1 1.366(6) . ?
N1 C3 1.371(6) . ?
N2 C1 1.330(6) . ?
N2 C2 1.379(6) . ?
N3 C4 1.357(6) . ?
N3 C5 1.372(6) . ?
N4 C4 1.329(6) . ?
N4 C6 1.372(7) . ?
C2 C3 1.368(7) . ?
C5 C6 1.363(8) . ?
C7 C8 1.530(8) . ?
C7 C9 1.536(8) . ?
C7 C10 1.539(8) . ?
C11 C12 1.547(7) . ?
C11 C13 1.535(7) . ?
C11 C14 1.535(8) . ?
C15 C16 1.521(8) . ?
C15 C17 1.534(7) . ?
C15 C18 1.534(7) . ?
C19 C20 1.526(8) . ?
C19 C21 1.536(7) . ?
C19 C22 1.531(7) . ?
Ir1' P1' 2.3467(13) . ?
Ir1' P2' 2.3171(13) . ?
Ir1' N1' 2.087(4) . ?
Ir1' C23' 1.816(5) . ?
P1' C1' 1.797(5) . ?
P1' C7' 1.866(5) . ?
P1' C11' 1.876(6) . ?
P2' C4' 1.823(5) . ?
P2' C15' 1.896(5) . ?
P2' C19' 1.889(6) . ?
O1' C23' 1.161(7) . ?
N1' C1' 1.364(6) . ?
N1' C3' 1.368(6) . ?
N2' C1' 1.338(6) . ?
N2' C2' 1.378(7) . ?
N3' C4' 1.359(6) . ?
N3' C5' 1.366(7) . ?
N4' C4' 1.318(7) . ?
N4' C6' 1.373(8) . ?
C2' C3' 1.376(7) . ?
C5' C6' 1.357(8) . ?
C7' C8' 1.529(8) . ?
C7' C9' 1.524(8) . ?
C7' C10' 1.523(8) . ?
C11' C12' 1.555(10) . ?
C11' C13' 1.511(9) . ?
C11' C14' 1.523(9) . ?
C15' C16' 1.537(8) . ?
C15' C17' 1.533(8) . ?
C15' C18' 1.539(8) . ?
C19' C20' 1.535(8) . ?
C19' C21' 1.541(8) . ?
C19' C22' 1.530(8) . ?
Ir1" P1" 2.3391(13) . ?
Ir1" P2" 2.3152(13) . ?
Ir1" N1" 2.088(4) . ?
Ir1" C23" 1.804(5) . ?
P1" C1" 1.802(5) . ?
P1" C7" 1.872(5) . ?
P1" C11" 1.865(6) . ?
P2" C4" 1.819(5) . ?
P2" C15" 1.874(6) . ?
P2" C19" 1.888(6) . ?
O1" C23" 1.166(7) . ?
N1" C1" 1.365(6) . ?
N1" C3" 1.367(6) . ?
N2" C1" 1.335(6) . ?
N2" C2" 1.380(6) . ?
N3" C4" 1.329(7) . ?
N3" C5" 1.379(7) . ?
N4" C4" 1.363(6) . ?
N4" C6" 1.359(7) . ?
C2" C3" 1.371(7) . ?
C5" C6" 1.353(8) . ?
C7" C8" 1.541(8) . ?
C7" C9" 1.532(8) . ?
C7" C10" 1.537(8) . ?
C11" C12" 1.532(7) . ?
C11" C13" 1.541(8) . ?
C11" C14" 1.518(8) . ?
C15" C16" 1.544(9) . ?
C15" C17" 1.526(8) . ?
C15" C18" 1.545(8) . ?
C19" C20" 1.535(9) . ?
C19" C21" 1.540(8) . ?
C19" C22" 1.540(9) . ?
N5 C24 1.1624 . ?
C24 C25 1.4534 . ?
N6 C26 1.1620 . ?
C26 C27 1.4536 . ?
N7 C28 1.1635 . ?
C28 C29 1.4526 . ?
N8 C30 1.1611 . ?
C30 C31 1.4543 . ?
N9 C32 1.1624 . ?
C32 C33 1.4532 . ?

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
P2 Ir1 P1 163.55(4) . . ?
N1 Ir1 P1 68.76(11) . . ?
N1 Ir1 P2 96.46(11) . . ?
C23 Ir1 P1 98.19(16) . . ?
C23 Ir1 P2 96.44(16) . . ?
C23 Ir1 N1 166.94(19) . . ?
C1 P1 Ir1 83.04(16) . . ?
C1 P1 C7 110.7(2) . . ?
C1 P1 C11 107.6(2) . . ?
C7 P1 Ir1 121.00(18) . . ?
C11 P1 Ir1 115.55(18) . . ?
C11 P1 C7 113.7(2) . . ?
C4 P2 Ir1 111.66(16) . . ?
C4 P2 C15 100.6(2) . . ?
C4 P2 C19 104.7(2) . . ?
C15 P2 Ir1 117.75(17) . . ?
C19 P2 Ir1 109.12(17) . . ?
C19 P2 C15 112.0(2) . . ?
C1 N1 Ir1 104.4(3) . . ?
C1 N1 C3 105.0(4) . . ?
C3 N1 Ir1 150.6(4) . . ?
C1 N2 C2 102.8(4) . . ?
C4 N3 C5 107.7(4) . . ?
C4 N4 C6 105.0(4) . . ?
N1 C1 P1 103.8(3) . . ?
N2 C1 P1 142.0(4) . . ?
N2 C1 N1 114.2(4) . . ?
C3 C2 N2 111.3(4) . . ?
C2 C3 N1 106.7(4) . . ?
N3 C4 P2 121.7(4) . . ?
N4 C4 P2 127.0(4) . . ?
N4 C4 N3 111.1(4) . . ?
C6 C5 N3 105.3(5) . . ?
C5 C6 N4 110.9(5) . . ?
C8 C7 P1 106.2(4) . . ?
C8 C7 C9 108.6(5) . . ?
C8 C7 C10 108.9(5) . . ?
C9 C7 P1 115.0(4) . . ?
C9 C7 C10 109.6(5) . . ?
C10 C7 P1 108.4(4) . . ?
C12 C11 P1 112.6(4) . . ?
C13 C11 P1 109.3(4) . . ?
C13 C11 C12 111.4(4) . . ?
C14 C11 P1 106.3(3) . . ?
C14 C11 C12 108.1(5) . . ?
C14 C11 C13 108.9(5) . . ?
C16 C15 P2 105.9(3) . . ?
C16 C15 C17 108.3(5) . . ?
C16 C15 C18 109.2(4) . . ?
C17 C15 P2 112.5(4) . . ?
C18 C15 P2 110.9(4) . . ?
C18 C15 C17 109.9(4) . . ?
C20 C19 P2 106.9(3) . . ?
C20 C19 C21 108.1(5) . . ?
C20 C19 C22 108.6(5) . . ?
C21 C19 P2 108.7(4) . . ?
C22 C19 P2 114.7(4) . . ?
C22 C19 C21 109.5(4) . . ?
O1 C23 Ir1 175.4(5) . . ?
P2' Ir1' P1' 163.10(5) . . ?
N1' Ir1' P1' 68.66(12) . . ?
N1' Ir1' P2' 95.68(12) . . ?
C23' Ir1' P1' 100.17(18) . . ?
C23' Ir1' P2' 95.56(18) . . ?
C23' Ir1' N1' 168.8(2) . . ?
C1' P1' Ir1' 82.54(17) . . ?
C1' P1' C7' 108.4(2) . . ?
C1' P1' C11' 108.1(2) . . ?
C7' P1' Ir1' 120.91(17) . . ?
C7' P1' C11' 113.8(3) . . ?
C11' P1' Ir1' 117.0(2) . . ?
C4' P2' Ir1' 111.73(17) . . ?
C4' P2' C15' 100.1(2) . . ?
C4' P2' C19' 104.4(2) . . ?
C15' P2' Ir1' 117.73(18) . . ?
C19' P2' Ir1' 109.74(19) . . ?
C19' P2' C15' 112.0(3) . . ?
C1' N1' Ir1' 104.5(3) . . ?
C1' N1' C3' 105.2(4) . . ?
C3' N1' Ir1' 150.2(3) . . ?
C1' N2' C2' 102.7(4) . . ?
C4' N3' C5' 107.2(4) . . ?
C4' N4' C6' 104.8(5) . . ?
N1' C1' P1' 104.3(3) . . ?
N2' C1' P1' 141.6(4) . . ?
N2' C1' N1' 114.1(4) . . ?
C3' C2' N2' 111.2(4) . . ?
N1' C3' C2' 106.7(4) . . ?
N3' C4' P2' 121.6(4) . . ?
N4' C4' P2' 126.7(4) . . ?
N4' C4' N3' 111.5(5) . . ?
C6' C5' N3' 105.6(5) . . ?
C5' C6' N4' 110.9(5) . . ?
C8' C7' P1' 106.0(4) . . ?
C9' C7' P1' 113.3(4) . . ?
C9' C7' C8' 107.9(5) . . ?
C10' C7' P1' 109.6(4) . . ?
C10' C7' C8' 109.3(5) . . ?
C10' C7' C9' 110.6(5) . . ?
C12' C11' P1' 112.4(4) . . ?
C13' C11' P1' 110.8(5) . . ?
C13' C11' C12' 111.6(7) . . ?
C13' C11' C14' 109.6(7) . . ?
C14' C11' P1' 105.8(4) . . ?
C14' C11' C12' 106.3(6) . . ?
C16' C15' P2' 106.3(4) . . ?
C16' C15' C18' 108.9(5) . . ?
C17' C15' P2' 112.3(4) . . ?
C17' C15' C16' 107.9(5) . . ?
C17' C15' C18' 110.5(5) . . ?
C18' C15' P2' 110.8(4) . . ?
C20' C19' P2' 107.0(4) . . ?
C20' C19' C21' 107.9(5) . . ?
C21' C19' P2' 108.3(4) . . ?
C22' C19' P2' 114.7(4) . . ?
C22' C19' C20' 109.1(5) . . ?
C22' C19' C21' 109.6(5) . . ?
O1' C23' Ir1' 177.2(5) . . ?
P2" Ir1" P1" 163.16(5) . . ?
N1" Ir1" P1" 68.79(11) . . ?
N1" Ir1" P2" 95.76(12) . . ?
C23" Ir1" P1" 99.82(18) . . ?
C23" Ir1" P2" 95.67(18) . . ?
C23" Ir1" N1" 168.6(2) . . ?
C1" P1" Ir1" 82.76(16) . . ?
C1" P1" C7" 107.6(2) . . ?
C1" P1" C11" 109.5(2) . . ?
C7" P1" Ir1" 116.59(18) . . ?
C11" P1" Ir1" 120.31(18) . . ?
C11" P1" C7" 114.2(2) . . ?
C4" P2" Ir1" 110.48(17) . . ?
C4" P2" C15" 105.1(3) . . ?
C4" P2" C19" 100.8(2) . . ?
C15" P2" Ir1" 108.90(19) . . ?
C15" P2" C19" 111.9(3) . . ?
C19" P2" Ir1" 118.7(2) . . ?
C1" N1" Ir1" 104.5(3) . . ?
C1" N1" C3" 104.7(4) . . ?
C3" N1" Ir1" 150.8(3) . . ?
C1" N2" C2" 102.9(4) . . ?
C4" N3" C5" 104.7(5) . . ?
C6" N4" C4" 107.2(4) . . ?
N1" C1" P1" 103.9(3) . . ?
N2" C1" P1" 141.8(4) . . ?
N2" C1" N1" 114.3(4) . . ?
C3" C2" N2" 110.8(4) . . ?
N1" C3" C2" 107.4(4) . . ?
N3" C4" P2" 128.3(4) . . ?
N3" C4" N4" 111.1(4) . . ?
N4" C4" P2" 120.4(4) . . ?
C6" C5" N3" 110.5(5) . . ?
C5" C6" N4" 106.4(5) . . ?
C8" C7" P1" 105.8(3) . . ?
C9" C7" P1" 112.5(4) . . ?
C9" C7" C8" 108.8(5) . . ?
C9" C7" C10" 111.1(5) . . ?
C10" C7" P1" 109.8(4) . . ?
C10" C7" C8" 108.6(5) . . ?
C12" C11" P1" 114.0(4) . . ?
C12" C11" C13" 111.1(5) . . ?
C13" C11" P1" 108.5(4) . . ?
C14" C11" P1" 106.1(4) . . ?
C14" C11" C12" 108.8(5) . . ?
C14" C11" C13" 108.0(5) . . ?
C16" C15" P2" 106.6(4) . . ?
C16" C15" C18" 107.8(5) . . ?
C17" C15" P2" 115.3(4) . . ?
C17" C15" C16" 108.7(6) . . ?
C17" C15" C18" 109.3(5) . . ?
C18" C15" P2" 108.8(5) . . ?
C20" C19" P2" 106.8(4) . . ?
C20" C19" C21" 108.1(5) . . ?
C20" C19" C22" 108.3(5) . . ?
C21" C19" P2" 111.2(4) . . ?
C21" C19" C22" 110.0(5) . . ?
C22" C19" P2" 112.3(4) . . ?
O1" C23" Ir1" 177.4(5) . . ?
N5 C24 C25 180.0 . . ?
N6 C26 C27 180.0 . . ?
N7 C28 C29 180.0 . . ?
N8 C30 C31 180.0 . . ?
N9 C32 C33 180.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.480
_oxdiff_exptl_absorpt_empirical_full_min 0.820
