# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 2257556'
loop_
_audit_author_name
_audit_author_address
'Alexey V. Polukeev'
;Lund University
Sweden
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H41 Ir1 O2 P2'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C22 H39 Ir1 O2 P2'
_chemical_formula_weight         589.7
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   16.5349(16)
_cell_length_b                   10.5849(9)
_cell_length_c                   15.6632(12)
_cell_angle_alpha                90
_cell_angle_beta                 115.113(8)
_cell_angle_gamma                90
_cell_volume                     2482.2(4)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    5822
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      28.93
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1176

_exptl_absorpt_coefficient_mu    5.521
_exptl_crystal_description       block
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            red
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  1
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean 16.1367
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            22737
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
The program used for refinement, 
Jana2006, uses the weighting scheme based on 
the experimental expectations, see 
_refine_ls_weighting_details, that 
does not force S to be one. Therefore the 
values of S are usually larger than the 
ones from the SHELX program.
;

_reflns_number_total             5891
_reflns_number_gt                4813
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_gt          0.0609
_refine_ls_R_factor_all          0.0421
_refine_ls_wR_factor_ref         0.0674
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_goodness_of_fit_gt    1.33
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         5891
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_number_constraints    156
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0235
_refine_ls_shift/su_mean         0.0008
_refine_diff_density_max         1.80
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ir -1.4442 7.9887 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.722289(10) 0.464927(14) 0.421066(10) Uani 0.01416(6) 4 1 d . . .
P1 P 0.81032(7) 0.31050(10) 0.51574(7) Uani 0.0138(4) 4 1 d . . .
P2 P 0.66755(7) 0.66147(10) 0.37163(7) Uani 0.0148(4) 4 1 d . . .
O1 O 0.88472(17) 0.3848(3) 0.61174(17) Uani 0.0146(10) 4 1 d . . .
O2 O 0.72943(17) 0.7598(3) 0.45831(18) Uani 0.0157(10) 4 1 d . . .
C1 C 0.8341(3) 0.1525(5) 0.3866(3) Uani 0.034(2) 4 1 d . . .
C2 C 0.6452(3) 0.6465(4) 0.1849(3) Uani 0.032(2) 4 1 d . . .
C3 C 0.9569(3) 0.1418(4) 0.5509(3) Uani 0.0231(17) 4 1 d . . .
C4 C 0.7890(3) 0.7305(5) 0.3062(3) Uani 0.035(2) 4 1 d . . .
C5 C 0.9362(3) 0.5856(4) 0.6856(3) Uani 0.0165(14) 4 1 d . . .
C6 C 0.9262(3) 0.7162(4) 0.6819(3) Uani 0.0176(15) 4 1 d . . .
C7 C 0.6538(3) 0.8665(4) 0.2473(3) Uani 0.031(2) 4 1 d . . .
C8 C 0.8245(3) 0.1418(4) 0.6648(3) Uani 0.0215(16) 4 1 d . . .
C9 C 0.8875(3) 0.2273(4) 0.4764(3) Uani 0.0185(15) 4 1 d . . .
C10 C 0.8758(3) 0.5155(4) 0.6103(3) Uani 0.0144(14) 4 1 d . . .
C11 C 0.8584(2) 0.7766(4) 0.6064(3) Uani 0.0162(15) 4 1 d . . .
C12 C 0.5428(3) 0.8376(4) 0.3852(3) Uani 0.0236(17) 4 1 d . . .
C13 C 0.5556(2) 0.6992(4) 0.3666(3) Uani 0.0180(15) 4 1 d . . .
C14 C 0.5481(3) 0.6196(4) 0.4453(3) Uani 0.0264(18) 4 1 d . . .
C15 C 0.4831(3) 0.6569(4) 0.2704(3) Uani 0.0272(17) 4 1 d . . .
C16 C 0.6872(3) 0.7318(4) 0.2721(3) Uani 0.0223(17) 4 1 d . . .
C17 C 0.9379(3) 0.3345(5) 0.4526(3) Uani 0.031(2) 4 1 d . . .
C18 C 0.6985(3) 0.1078(5) 0.5054(3) Uani 0.0330(19) 4 1 d . . .
C19 C 0.7577(3) 0.2071(4) 0.5748(3) Uani 0.0179(15) 4 1 d . . .
C20 C 0.6998(3) 0.2959(4) 0.6031(3) Uani 0.031(2) 4 1 d . . .
C21 C 0.8069(2) 0.5719(4) 0.5332(3) Uani 0.0134(14) 4 1 d . . .
C22 C 0.7994(3) 0.7021(4) 0.5339(3) Uani 0.0154(14) 4 1 d . . .
H1c1 H 0.789761 0.206304 0.341406 Uiso 0.0409 4 1 d . . .
H2c1 H 0.873634 0.121866 0.360713 Uiso 0.0409 4 1 d . . .
H3c1 H 0.805327 0.082364 0.401114 Uiso 0.0409 4 1 d . . .
H1c2 H 0.663042 0.560602 0.202527 Uiso 0.0381 4 1 d . . .
H2c2 H 0.581303 0.652668 0.159433 Uiso 0.0381 4 1 d . . .
H3c2 H 0.664933 0.673066 0.138275 Uiso 0.0381 4 1 d . . .
H1c3 H 0.98286 0.185552 0.610123 Uiso 0.0278 4 1 d . . .
H2c3 H 0.928419 0.066002 0.55776 Uiso 0.0278 4 1 d . . .
H3c3 H 1.002899 0.120579 0.531224 Uiso 0.0278 4 1 d . . .
H1c4 H 0.810648 0.64543 0.320772 Uiso 0.0424 4 1 d . . .
H2c4 H 0.803941 0.763399 0.257595 Uiso 0.0424 4 1 d . . .
H3c4 H 0.816232 0.781955 0.361702 Uiso 0.0424 4 1 d . . .
H1c5 H 0.983085 0.545147 0.738186 Uiso 0.0198 4 1 d . . .
H1c6 H 0.967324 0.766253 0.732981 Uiso 0.0211 4 1 d . . .
H1c7 H 0.677509 0.917753 0.303096 Uiso 0.0368 4 1 d . . .
H2c7 H 0.673146 0.899619 0.201896 Uiso 0.0368 4 1 d . . .
H3c7 H 0.589783 0.867373 0.221053 Uiso 0.0368 4 1 d . . .
H1c8 H 0.862633 0.204176 0.707453 Uiso 0.0258 4 1 d . . .
H2c8 H 0.792569 0.097486 0.694329 Uiso 0.0258 4 1 d . . .
H3c8 H 0.860142 0.083071 0.648772 Uiso 0.0258 4 1 d . . .
H1c11 H 0.852693 0.866909 0.604616 Uiso 0.0195 4 1 d . . .
H1c12 H 0.552176 0.889741 0.340066 Uiso 0.0283 4 1 d . . .
H2c12 H 0.483191 0.849975 0.379494 Uiso 0.0283 4 1 d . . .
H3c12 H 0.584946 0.86009 0.447671 Uiso 0.0283 4 1 d . . .
H1c14 H 0.546888 0.531534 0.430077 Uiso 0.0316 4 1 d . . .
H2c14 H 0.598568 0.636194 0.503973 Uiso 0.0316 4 1 d . . .
H3c14 H 0.494138 0.641365 0.450785 Uiso 0.0316 4 1 d . . .
H1c15 H 0.494676 0.571656 0.25787 Uiso 0.0326 4 1 d . . .
H2c15 H 0.425548 0.661082 0.27161 Uiso 0.0326 4 1 d . . .
H3c15 H 0.483793 0.711563 0.221851 Uiso 0.0326 4 1 d . . .
H1c17 H 0.973221 0.380741 0.508953 Uiso 0.0373 4 1 d . . .
H2c17 H 0.976179 0.298949 0.426887 Uiso 0.0373 4 1 d . . .
H3c17 H 0.895649 0.390411 0.407291 Uiso 0.0373 4 1 d . . .
H1c18 H 0.661539 0.147782 0.446696 Uiso 0.0396 4 1 d . . .
H2c18 H 0.735431 0.045276 0.494968 Uiso 0.0396 4 1 d . . .
H3c18 H 0.661501 0.068062 0.531029 Uiso 0.0396 4 1 d . . .
H1c20 H 0.736607 0.360638 0.644123 Uiso 0.0371 4 1 d . . .
H2c20 H 0.654869 0.334008 0.547594 Uiso 0.0371 4 1 d . . .
H3c20 H 0.671544 0.248537 0.635234 Uiso 0.0371 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 P1 . . 2.2710(10) ?
Ir1 P2 . . 2.2698(11) ?
Ir1 C21 . . 2.060(3) ?
P1 C9 . . 1.857(5) ?
P1 C19 . . 1.869(5) ?
P2 C13 . . 1.863(5) ?
P2 C16 . . 1.876(5) ?
O1 C10 . . 1.390(5) ?
O2 C22 . . 1.397(4) ?
C1 C9 . . 1.527(6) ?
C1 H1c1 . . 0.96 ?
C1 H2c1 . . 0.96 ?
C1 H3c1 . . 0.96 ?
C2 C16 . . 1.535(6) ?
C2 H1c2 . . 0.96 ?
C2 H2c2 . . 0.96 ?
C2 H3c2 . . 0.96 ?
C3 C9 . . 1.537(5) ?
C3 H1c3 . . 0.96 ?
C3 H2c3 . . 0.96 ?
C3 H3c3 . . 0.96 ?
C4 C16 . . 1.535(7) ?
C4 H1c4 . . 0.96 ?
C4 H2c4 . . 0.96 ?
C4 H3c4 . . 0.96 ?
C5 C6 . . 1.390(6) ?
C5 C10 . . 1.393(5) ?
C5 H1c5 . . 0.96 ?
C6 C11 . . 1.392(5) ?
C6 H1c6 . . 0.96 ?
C7 C16 . . 1.520(6) ?
C7 H1c7 . . 0.96 ?
C7 H2c7 . . 0.96 ?
C7 H3c7 . . 0.96 ?
C8 C19 . . 1.537(5) ?
C8 H1c8 . . 0.96 ?
C8 H2c8 . . 0.96 ?
C8 H3c8 . . 0.96 ?
C9 C17 . . 1.544(7) ?
C10 C21 . . 1.394(5) ?
C11 C22 . . 1.387(5) ?
C11 H1c11 . . 0.96 ?
C12 C13 . . 1.525(6) ?
C12 H1c12 . . 0.96 ?
C12 H2c12 . . 0.96 ?
C12 H3c12 . . 0.96 ?
C13 C14 . . 1.540(7) ?
C13 C15 . . 1.541(5) ?
C14 H1c14 . . 0.96 ?
C14 H2c14 . . 0.96 ?
C14 H3c14 . . 0.96 ?
C15 H1c15 . . 0.96 ?
C15 H2c15 . . 0.96 ?
C15 H3c15 . . 0.96 ?
C17 H1c17 . . 0.96 ?
C17 H2c17 . . 0.96 ?
C17 H3c17 . . 0.96 ?
C18 C19 . . 1.530(6) ?
C18 H1c18 . . 0.96 ?
C18 H2c18 . . 0.96 ?
C18 H3c18 . . 0.96 ?
C19 C20 . . 1.536(7) ?
C20 H1c20 . . 0.96 ?
C20 H2c20 . . 0.96 ?
C20 H3c20 . . 0.96 ?
C21 C22 . . 1.384(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Ir1 P2 . . . 159.19(3) ?
P1 Ir1 C21 . . . 79.84(11) ?
P2 Ir1 C21 . . . 79.35(11) ?
Ir1 P1 C9 . . . 117.68(13) ?
Ir1 P1 C19 . . . 116.17(13) ?
C9 P1 C19 . . . 114.6(2) ?
Ir1 P2 C13 . . . 117.15(14) ?
Ir1 P2 C16 . . . 117.53(15) ?
C13 P2 C16 . . . 113.57(19) ?
C9 C1 H1c1 . . . 109.47 ?
C9 C1 H2c1 . . . 109.47 ?
C9 C1 H3c1 . . . 109.47 ?
H1c1 C1 H2c1 . . . 109.47 ?
H1c1 C1 H3c1 . . . 109.47 ?
H2c1 C1 H3c1 . . . 109.47 ?
C16 C2 H1c2 . . . 109.47 ?
C16 C2 H2c2 . . . 109.47 ?
C16 C2 H3c2 . . . 109.47 ?
H1c2 C2 H2c2 . . . 109.47 ?
H1c2 C2 H3c2 . . . 109.47 ?
H2c2 C2 H3c2 . . . 109.47 ?
C9 C3 H1c3 . . . 109.47 ?
C9 C3 H2c3 . . . 109.47 ?
C9 C3 H3c3 . . . 109.47 ?
H1c3 C3 H2c3 . . . 109.47 ?
H1c3 C3 H3c3 . . . 109.47 ?
H2c3 C3 H3c3 . . . 109.47 ?
C16 C4 H1c4 . . . 109.47 ?
C16 C4 H2c4 . . . 109.47 ?
C16 C4 H3c4 . . . 109.47 ?
H1c4 C4 H2c4 . . . 109.47 ?
H1c4 C4 H3c4 . . . 109.47 ?
H2c4 C4 H3c4 . . . 109.47 ?
C6 C5 C10 . . . 117.7(3) ?
C6 C5 H1c5 . . . 121.15 ?
C10 C5 H1c5 . . . 121.15 ?
C5 C6 C11 . . . 122.0(3) ?
C5 C6 H1c6 . . . 118.99 ?
C11 C6 H1c6 . . . 118.99 ?
C16 C7 H1c7 . . . 109.47 ?
C16 C7 H2c7 . . . 109.47 ?
C16 C7 H3c7 . . . 109.47 ?
H1c7 C7 H2c7 . . . 109.47 ?
H1c7 C7 H3c7 . . . 109.47 ?
H2c7 C7 H3c7 . . . 109.47 ?
C19 C8 H1c8 . . . 109.47 ?
C19 C8 H2c8 . . . 109.47 ?
C19 C8 H3c8 . . . 109.47 ?
H1c8 C8 H2c8 . . . 109.47 ?
H1c8 C8 H3c8 . . . 109.47 ?
H2c8 C8 H3c8 . . . 109.47 ?
P1 C9 C1 . . . 110.0(3) ?
P1 C9 C3 . . . 115.1(3) ?
P1 C9 C17 . . . 104.4(3) ?
C1 C9 C3 . . . 110.3(3) ?
C1 C9 C17 . . . 108.6(4) ?
C3 C9 C17 . . . 108.0(3) ?
O1 C10 C5 . . . 118.9(3) ?
O1 C10 C21 . . . 118.9(3) ?
C5 C10 C21 . . . 122.2(4) ?
C6 C11 C22 . . . 117.9(4) ?
C6 C11 H1c11 . . . 121.06 ?
C22 C11 H1c11 . . . 121.06 ?
C13 C12 H1c12 . . . 109.47 ?
C13 C12 H2c12 . . . 109.47 ?
C13 C12 H3c12 . . . 109.47 ?
H1c12 C12 H2c12 . . . 109.47 ?
H1c12 C12 H3c12 . . . 109.47 ?
H2c12 C12 H3c12 . . . 109.47 ?
P2 C13 C12 . . . 114.4(3) ?
P2 C13 C14 . . . 105.3(3) ?
P2 C13 C15 . . . 109.0(3) ?
C12 C13 C14 . . . 108.0(4) ?
C12 C13 C15 . . . 110.6(3) ?
C14 C13 C15 . . . 109.2(3) ?
C13 C14 H1c14 . . . 109.47 ?
C13 C14 H2c14 . . . 109.47 ?
C13 C14 H3c14 . . . 109.47 ?
H1c14 C14 H2c14 . . . 109.47 ?
H1c14 C14 H3c14 . . . 109.47 ?
H2c14 C14 H3c14 . . . 109.47 ?
C13 C15 H1c15 . . . 109.47 ?
C13 C15 H2c15 . . . 109.47 ?
C13 C15 H3c15 . . . 109.47 ?
H1c15 C15 H2c15 . . . 109.47 ?
H1c15 C15 H3c15 . . . 109.47 ?
H2c15 C15 H3c15 . . . 109.47 ?
P2 C16 C2 . . . 109.5(3) ?
P2 C16 C4 . . . 105.0(3) ?
P2 C16 C7 . . . 114.4(4) ?
C2 C16 C4 . . . 108.7(4) ?
C2 C16 C7 . . . 110.2(3) ?
C4 C16 C7 . . . 108.8(4) ?
C9 C17 H1c17 . . . 109.47 ?
C9 C17 H2c17 . . . 109.47 ?
C9 C17 H3c17 . . . 109.47 ?
H1c17 C17 H2c17 . . . 109.47 ?
H1c17 C17 H3c17 . . . 109.47 ?
H2c17 C17 H3c17 . . . 109.47 ?
C19 C18 H1c18 . . . 109.47 ?
C19 C18 H2c18 . . . 109.47 ?
C19 C18 H3c18 . . . 109.47 ?
H1c18 C18 H2c18 . . . 109.47 ?
H1c18 C18 H3c18 . . . 109.47 ?
H2c18 C18 H3c18 . . . 109.47 ?
P1 C19 C8 . . . 114.4(3) ?
P1 C19 C18 . . . 110.0(3) ?
P1 C19 C20 . . . 105.2(3) ?
C8 C19 C18 . . . 109.7(3) ?
C8 C19 C20 . . . 107.7(4) ?
C18 C19 C20 . . . 109.6(4) ?
C19 C20 H1c20 . . . 109.47 ?
C19 C20 H2c20 . . . 109.47 ?
C19 C20 H3c20 . . . 109.47 ?
H1c20 C20 H2c20 . . . 109.47 ?
H1c20 C20 H3c20 . . . 109.47 ?
H2c20 C20 H3c20 . . . 109.47 ?
Ir1 C21 C10 . . . 120.8(3) ?
Ir1 C21 C22 . . . 121.6(2) ?
C10 C21 C22 . . . 117.6(3) ?
O2 C22 C11 . . . 119.2(4) ?
O2 C22 C21 . . . 118.3(3) ?
C11 C22 C21 . . . 122.5(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_irh2_alogen_40_li
_database_code_depnum_ccdc_archive 'CCDC 2262955'
loop_
_audit_author_name
_audit_author_address
'Silvia Capelli'
;UKRI, STFC, ISIS Neutron and Muon Source, Rutherford Appleton Laboratory 
United Kingdom
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            (p-MeOOC-[2,6-(tBu2PO)2-C6H3])IrH2-IC6F5
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H43 F5 I Ir O4 P2'
_chemical_formula_weight         943.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_length_neutron
_atom_type_scat_source
C C 0.0000 0.0000 6.646
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000 -3.739
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
O O 0.0000 0.0000 5.805
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
P P 0.0000 0.0000 5.13
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Ir Ir 0.0000 0.0000 10.6
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
F F 0.0000 0.0000 5.654
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
I I 0.0000 0.0000 5.28
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'

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

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

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

_cell_length_a                   10.644(9)
_cell_length_b                   10.798(5)
_cell_length_c                   16.580(8)
_cell_angle_alpha                88.31
_cell_angle_beta                 84.52(2)
_cell_angle_gamma                68.64
_cell_volume                     1766.5(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    40(2)
_cell_measurement_reflns_used    550
_cell_measurement_theta_min      8.847
_cell_measurement_theta_max      85.980

_exptl_crystal_description       plate-like
_exptl_crystal_colour            black
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          3
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          0.5
_exptl_absorpt_coefficient_mu    0.034
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      40(2)
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength_id  white-beam
_diffrn_source                   'spallation source'
_diffrn_measurement_device_type  'time-of-flight diffractometer'
_diffrn_measurement_method       'time-of-flight profile data'
_diffrn_detector                 'scintillation counters'
_diffrn_detector_area_resol_mean 0.33
_diffrn_detector_details         
;
Array of eleven flat square fiber-otpically coupled scintillator PSD 
with 64 x 64 pixels and active area of 192 x 192 mm each
(resolution: 0.33 by 0.33 pixels/mm)
;
_diffrn_reflns_number            2966
_diffrn_reflns_av_unetI/netI     0.1397
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         8.847
_diffrn_reflns_theta_max         85.980
_diffrn_reflns_theta_full        46.054
_diffrn_measured_fraction_theta_max 0.008
_diffrn_measured_fraction_theta_full 0.237
_diffrn_reflns_Laue_measured_fraction_max 0.008
_diffrn_reflns_Laue_measured_fraction_full 0.237
_diffrn_reflns_point_group_measured_fraction_max 0.008
_diffrn_reflns_point_group_measured_fraction_full 0.237
_reflns_number_total             2966
_reflns_number_gt                2708
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       SECI
_computing_cell_refinement       'SXD2001 (Gutmann, 2005)'
_computing_data_reduction        'SXD2001 (Gutmann, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.6, (CCDC 2015)'
_computing_publication_material  'Mercury 3.6, (CCDC 2015)'

_refine_special_details          
; Refinement of F² against ALL unmerged Laue reflections.
R1=0.1941 for 1591 unique reflections after merging for Fourier. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00042(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2966
_refine_ls_number_parameters     218
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1772
_refine_ls_R_factor_gt           0.1648
_refine_ls_wR_factor_ref         0.3869
_refine_ls_wR_factor_gt          0.3783
_refine_ls_goodness_of_fit_ref   1.608
_refine_ls_restrained_S_all      1.603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.1250(11) 0.4021(11) 0.2256(10) 0.021(3) Uiso 1 1 d . . . . .
H1 H 0.261(3) 0.268(4) 0.237(3) 0.038(7) Uani 1 1 d . . . . .
H2 H 0.081(6) 0.396(6) 0.315(5) 0.12(3) Uani 1 1 d . . . . .
P1 P -0.023(2) 0.3017(19) 0.1989(18) 0.013(5) Uiso 1 1 d . . . . .
P2 P 0.213(2) 0.566(2) 0.238(2) 0.029(6) Uiso 1 1 d . . . . .
O1 O -0.472(2) 0.894(2) 0.1068(19) 0.029(6) Uiso 1 1 d . . . . .
O2 O -0.339(2) 1.014(2) 0.1147(18) 0.024(5) Uiso 1 1 d . . . . .
O3 O -0.163(2) 0.426(2) 0.1782(19) 0.032(6) Uiso 1 1 d . . . . .
O4 O 0.083(2) 0.705(2) 0.224(2) 0.036(6) Uiso 1 1 d . . . . .
C1 C -0.0353(15) 0.5637(14) 0.2009(14) 0.016(4) Uiso 1 1 d D . . . .
C2 C -0.1545(14) 0.5525(14) 0.1778(13) 0.015(4) Uiso 1 1 d D . . . .
C3 C -0.2618(16) 0.6604(14) 0.1541(14) 0.017(4) Uiso 1 1 d D . . . .
C4 C -0.2507(15) 0.7853(14) 0.1550(14) 0.014(4) Uiso 1 1 d D . . . .
C5 C -0.1381(15) 0.8055(16) 0.1780(15) 0.024(5) Uiso 1 1 d D . . . .
C6 C -0.0334(16) 0.6913(14) 0.2028(14) 0.021(5) Uiso 1 1 d D . . . .
H3 H -0.354(3) 0.655(3) 0.137(3) 0.036(10) Uiso 1 1 d . . . . .
H5 H -0.133(3) 0.903(3) 0.176(3) 0.026(8) Uiso 1 1 d . . . . .
C7 C -0.3650(17) 0.8990(17) 0.1254(15) 0.022(4) Uiso 1 1 d . . . . .
C8 C -0.440(2) 1.122(2) 0.0902(18) 0.033(5) Uiso 1 1 d . . . . .
H8A H -0.530(5) 1.149(5) 0.130(4) 0.064(13) Uiso 1 1 d . . . . .
H8B H -0.465(5) 1.097(5) 0.027(5) 0.084(17) Uiso 1 1 d . . . . .
H8C H -0.408(4) 1.205(4) 0.084(4) 0.057(12) Uiso 1 1 d . . . . .
C9 C 0.0271(17) 0.2073(18) 0.1030(16) 0.028(5) Uiso 1 1 d . . . . .
C10 C 0.136(2) 0.078(2) 0.1056(17) 0.052(7) Uiso 1 1 d . . . . .
H10A H 0.0984 0.0087 0.1344 0.105(4) Uiso 1 1 calc R U . . .
H10B H 0.2135 0.0871 0.1385 0.105(4) Uiso 1 1 calc R U . . .
H10C H 0.1770 0.0458 0.0457 0.105(4) Uiso 1 1 calc R U . . .
C11 C -0.0895(18) 0.1887(17) 0.0612(17) 0.041(6) Uiso 1 1 d . . . . .
H11A H -0.0558 0.1593 0.0000 0.105(4) Uiso 1 1 calc R U . . .
H11B H -0.1736 0.2797 0.0630 0.105(4) Uiso 1 1 calc R U . . .
H11C H -0.1185 0.1145 0.0919 0.105(4) Uiso 1 1 calc R U . . .
C12 C 0.071(2) 0.306(2) 0.0412(19) 0.073(8) Uiso 1 1 d . . . . .
H12A H 0.1612 0.3138 0.0579 0.105(4) Uiso 1 1 calc R U . . .
H12B H -0.0073 0.4009 0.0437 0.105(4) Uiso 1 1 calc R U . . .
H12C H 0.0873 0.2670 -0.0185 0.105(4) Uiso 1 1 calc R U . . .
C13 C -0.0926(18) 0.2168(19) 0.2814(17) 0.032(5) Uiso 1 1 d . . . . .
C14 C -0.2126(17) 0.1836(17) 0.2559(16) 0.038(6) Uiso 1 1 d . . . . .
H14A H -0.1772 0.1099 0.2097 0.105(4) Uiso 1 1 calc R U . . .
H14B H -0.2858 0.2705 0.2338 0.105(4) Uiso 1 1 calc R U . . .
H14C H -0.2572 0.1475 0.3067 0.105(4) Uiso 1 1 calc R U . . .
C15 C 0.015(2) 0.091(2) 0.3063(19) 0.076(9) Uiso 1 1 d . . . . .
H15A H 0.1018 0.1111 0.3181 0.105(4) Uiso 1 1 calc R U . . .
H15B H 0.0411 0.0197 0.2590 0.105(4) Uiso 1 1 calc R U . . .
H15C H -0.0221 0.0533 0.3593 0.105(4) Uiso 1 1 calc R U . . .
C16 C -0.1525(18) 0.323(2) 0.3471(19) 0.059(7) Uiso 1 1 d . . . . .
H16A H -0.2086 0.2899 0.3932 0.105(4) Uiso 1 1 calc R U . . .
H16B H -0.2174 0.4119 0.3215 0.105(4) Uiso 1 1 calc R U . . .
H16C H -0.0733 0.3421 0.3722 0.105(4) Uiso 1 1 calc R U . . .
C17 C 0.3417(19) 0.5637(19) 0.1596(18) 0.037(5) Uiso 1 1 d . . . . .
C18 C 0.3087(19) 0.498(2) 0.0848(18) 0.064(7) Uiso 1 1 d . . . . .
H18A H 0.2096 0.5549 0.0696 0.105(4) Uiso 1 1 calc R U . . .
H18B H 0.3147 0.3999 0.0999 0.105(4) Uiso 1 1 calc R U . . .
H18C H 0.3796 0.4946 0.0347 0.105(4) Uiso 1 1 calc R U . . .
C19 C 0.3463(18) 0.700(2) 0.1363(17) 0.059(7) Uiso 1 1 d . . . . .
H19A H 0.3741 0.7412 0.1859 0.105(4) Uiso 1 1 calc R U . . .
H19B H 0.2495 0.7640 0.1210 0.105(4) Uiso 1 1 calc R U . . .
H19C H 0.4186 0.6898 0.0859 0.105(4) Uiso 1 1 calc R U . . .
C20 C 0.4828(18) 0.4701(18) 0.1779(16) 0.039(5) Uiso 1 1 d . . . . .
H20A H 0.5484 0.4494 0.1237 0.105(4) Uiso 1 1 calc R U . . .
H20B H 0.4771 0.3802 0.2023 0.105(4) Uiso 1 1 calc R U . . .
H20C H 0.5207 0.5158 0.2204 0.105(4) Uiso 1 1 calc R U . . .
C21 C 0.2463(19) 0.605(2) 0.3452(18) 0.039(6) Uiso 1 1 d . . . . .
C22 C 0.297(2) 0.724(2) 0.334(2) 0.068(8) Uiso 1 1 d . . . . .
H22A H 0.3060 0.7586 0.3914 0.105(4) Uiso 1 1 calc R U . . .
H22B H 0.2255 0.8024 0.3033 0.105(4) Uiso 1 1 calc R U . . .
H22C H 0.3919 0.6928 0.2993 0.105(4) Uiso 1 1 calc R U . . .
C23 C 0.3525(19) 0.486(2) 0.3758(17) 0.053(7) Uiso 1 1 d . . . . .
H23A H 0.3674 0.5043 0.4359 0.105(4) Uiso 1 1 calc R U . . .
H23B H 0.4442 0.4661 0.3384 0.105(4) Uiso 1 1 calc R U . . .
H23C H 0.3218 0.4032 0.3749 0.105(4) Uiso 1 1 calc R U . . .
C24 C 0.107(2) 0.651(2) 0.3916(19) 0.074(9) Uiso 1 1 d . . . . .
H24A H 0.0664 0.5741 0.3908 0.105(4) Uiso 1 1 calc R U . . .
H24B H 0.0416 0.7369 0.3639 0.105(4) Uiso 1 1 calc R U . . .
H24C H 0.1145 0.6727 0.4523 0.105(4) Uiso 1 1 calc R U . . .
I1 I 0.432(3) 0.104(3) 0.320(2) 0.042(7) Uiso 1 1 d . . . . .
F2 F 0.564(3) -0.218(3) 0.334(3) 0.077(5) Uiso 1 1 d D U . . .
F3 F 0.750(3) -0.374(3) 0.420(3) 0.077(5) Uiso 1 1 d D U . . .
F4 F 0.878(3) -0.266(3) 0.526(2) 0.077(5) Uiso 1 1 d D U . . .
F5 F 0.800(3) 0.006(3) 0.532(3) 0.077(5) Uiso 1 1 d D U . . .
F6 F 0.606(3) 0.159(3) 0.447(3) 0.077(5) Uiso 1 1 d D U . . .
C31 C 0.581(2) -0.025(2) 0.3854(18) 0.050(3) Uiso 1 1 d D U . . .
C32 C 0.619(2) -0.1582(19) 0.3823(17) 0.050(3) Uiso 1 1 d D U . . .
C33 C 0.720(2) -0.244(2) 0.4292(16) 0.050(3) Uiso 1 1 d D U . . .
C34 C 0.779(2) -0.193(2) 0.4810(17) 0.050(3) Uiso 1 1 d D U . . .
C35 C 0.747(2) -0.0533(18) 0.4826(17) 0.050(3) Uiso 1 1 d D U . . .
C36 C 0.647(2) 0.026(2) 0.4380(17) 0.050(3) Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 H2 1.52(9) . ?
Ir1 H1 1.66(4) . ?
Ir1 C1 2.01(2) . ?
Ir1 P1 2.29(2) . ?
Ir1 P2 2.30(3) . ?
P1 O3 1.66(3) . ?
P1 C9 1.84(3) . ?
P1 C13 1.87(4) . ?
P2 O4 1.66(4) . ?
P2 C17 1.79(4) . ?
P2 C21 1.93(4) . ?
O1 C7 1.23(3) . ?
O2 C8 1.35(3) . ?
O2 C7 1.37(3) . ?
O3 C2 1.40(3) . ?
O4 C6 1.38(3) . ?
C1 C6 1.387(19) . ?
C1 C2 1.406(18) . ?
C2 C3 1.38(2) . ?
C3 H3 1.07(4) . ?
C3 C4 1.396(18) . ?
C4 C5 1.382(19) . ?
C4 C7 1.49(3) . ?
C5 H5 1.07(4) . ?
C5 C6 1.41(2) . ?
C8 H8A 1.06(7) . ?
C8 H8C 1.07(6) . ?
C8 H8B 1.17(8) . ?
C9 C10 1.46(3) . ?
C9 C11 1.55(3) . ?
C9 C12 1.61(4) . ?
C10 H10A 1.0600 . ?
C10 H10B 1.0600 . ?
C10 H10C 1.0600 . ?
C11 H11A 1.0600 . ?
C11 H11C 1.0600 . ?
C11 H11B 1.0600 . ?
C12 H12B 1.0600 . ?
C12 H12C 1.0600 . ?
C12 H12A 1.0600 . ?
C13 C15 1.50(4) . ?
C13 C16 1.52(3) . ?
C13 C14 1.55(3) . ?
C14 H14B 1.0600 . ?
C14 H14A 1.0600 . ?
C14 H14C 1.0600 . ?
C15 H15B 1.0600 . ?
C15 H15C 1.0600 . ?
C15 H15A 1.0600 . ?
C16 H16B 1.0600 . ?
C16 H16C 1.0600 . ?
C16 H16A 1.0600 . ?
C17 C20 1.53(3) . ?
C17 C19 1.53(3) . ?
C17 C18 1.58(3) . ?
C18 H18B 1.0600 . ?
C18 H18C 1.0600 . ?
C18 H18A 1.0600 . ?
C19 H19A 1.0600 . ?
C19 H19C 1.0600 . ?
C19 H19B 1.0600 . ?
C20 H20C 1.0600 . ?
C20 H20B 1.0600 . ?
C20 H20A 1.0600 . ?
C21 C23 1.48(3) . ?
C21 C24 1.52(3) . ?
C21 C22 1.57(3) . ?
C22 H22C 1.0600 . ?
C22 H22A 1.0600 . ?
C22 H22B 1.0600 . ?
C23 H23B 1.0600 . ?
C23 H23C 1.0600 . ?
C23 H23A 1.0600 . ?
C24 H24A 1.0600 . ?
C24 H24C 1.0600 . ?
C24 H24B 1.0600 . ?
I1 C31 2.07(4) . ?
F2 C32 1.34(2) . ?
F3 C33 1.32(2) . ?
F4 C34 1.34(2) . ?
F5 C35 1.34(2) . ?
F6 C36 1.34(2) . ?
C31 C32 1.35(2) . ?
C31 C36 1.41(2) . ?
C32 C33 1.42(2) . ?
C33 C34 1.35(2) . ?
C34 C35 1.42(2) . ?
C35 C36 1.36(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
H2 Ir1 H1 89(3) . . ?
H2 Ir1 C1 96(2) . . ?
H1 Ir1 C1 175(2) . . ?
H2 Ir1 P1 88(3) . . ?
H1 Ir1 P1 99.1(14) . . ?
C1 Ir1 P1 80.3(8) . . ?
H2 Ir1 P2 96(3) . . ?
H1 Ir1 P2 100.4(14) . . ?
C1 Ir1 P2 79.8(8) . . ?
P1 Ir1 P2 160.1(11) . . ?
O3 P1 C9 102.3(19) . . ?
O3 P1 C13 100.5(16) . . ?
C9 P1 C13 113.3(13) . . ?
O3 P1 Ir1 104.7(12) . . ?
C9 P1 Ir1 112.6(13) . . ?
C13 P1 Ir1 120.4(16) . . ?
O4 P2 C17 105(2) . . ?
O4 P2 C21 98.3(16) . . ?
C17 P2 C21 114.8(16) . . ?
O4 P2 Ir1 103.6(14) . . ?
C17 P2 Ir1 114.2(14) . . ?
C21 P2 Ir1 117.9(18) . . ?
C8 O2 C7 117.1(19) . . ?
C2 O3 P1 114.9(16) . . ?
C6 O4 P2 116.3(17) . . ?
C6 C1 C2 116.2(14) . . ?
C6 C1 Ir1 122.4(11) . . ?
C2 C1 Ir1 121.4(10) . . ?
C3 C2 O3 118.9(14) . . ?
C3 C2 C1 122.7(14) . . ?
O3 C2 C1 118.4(16) . . ?
H3 C3 C2 124(2) . . ?
H3 C3 C4 118(2) . . ?
C2 C3 C4 117.8(14) . . ?
C5 C4 C3 123.3(16) . . ?
C5 C4 C7 119.9(13) . . ?
C3 C4 C7 116.6(13) . . ?
H5 C5 C4 120(2) . . ?
H5 C5 C6 124(2) . . ?
C4 C5 C6 115.8(15) . . ?
O4 C6 C1 117.6(17) . . ?
O4 C6 C5 118.1(15) . . ?
C1 C6 C5 124.0(15) . . ?
O1 C7 O2 120(2) . . ?
O1 C7 C4 125.4(19) . . ?
O2 C7 C4 114.1(16) . . ?
H8A C8 H8C 109(3) . . ?
H8A C8 H8B 108(4) . . ?
H8C C8 H8B 109(5) . . ?
H8A C8 O2 114(4) . . ?
H8C C8 O2 110(3) . . ?
H8B C8 O2 107(3) . . ?
C10 C9 C11 108.2(14) . . ?
C10 C9 C12 110.8(17) . . ?
C11 C9 C12 102(2) . . ?
C10 C9 P1 116(2) . . ?
C11 C9 P1 115.9(14) . . ?
C12 C9 P1 103.4(14) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H10A C10 C9 109.5 . . ?
H10B C10 C9 109.5 . . ?
H10C C10 C9 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
H11A C11 C9 109.5 . . ?
H11C C11 C9 109.5 . . ?
H11B C11 C9 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12B C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 C9 109.5 . . ?
H12C C12 C9 109.5 . . ?
H12A C12 C9 109.5 . . ?
C15 C13 C16 116(2) . . ?
C15 C13 C14 108.9(16) . . ?
C16 C13 C14 105.8(14) . . ?
C15 C13 P1 110.9(17) . . ?
C16 C13 P1 103.6(16) . . ?
C14 C13 P1 112(2) . . ?
H14B C14 H14A 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 C13 109.5 . . ?
H14A C14 C13 109.5 . . ?
H14C C14 C13 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H15B C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 C13 109.5 . . ?
H15C C15 C13 109.5 . . ?
H15A C15 C13 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16B C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 C13 109.5 . . ?
H16C C16 C13 109.5 . . ?
H16A C16 C13 109.5 . . ?
C20 C17 C19 109.3(16) . . ?
C20 C17 C18 104.5(14) . . ?
C19 C17 C18 110(2) . . ?
C20 C17 P2 113(2) . . ?
C19 C17 P2 115.1(15) . . ?
C18 C17 P2 104.4(15) . . ?
H18B C18 H18C 109.5 . . ?
H18B C18 H18A 109.5 . . ?
H18C C18 H18A 109.5 . . ?
H18B C18 C17 109.5 . . ?
H18C C18 C17 109.5 . . ?
H18A C18 C17 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19C C19 H19B 109.5 . . ?
H19A C19 C17 109.5 . . ?
H19C C19 C17 109.5 . . ?
H19B C19 C17 109.5 . . ?
H20C C20 H20B 109.5 . . ?
H20C C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
H20C C20 C17 109.5 . . ?
H20B C20 C17 109.5 . . ?
H20A C20 C17 109.5 . . ?
C23 C21 C24 118(3) . . ?
C23 C21 C22 110.9(17) . . ?
C24 C21 C22 109.7(15) . . ?
C23 C21 P2 108.8(16) . . ?
C24 C21 P2 103.6(17) . . ?
C22 C21 P2 105(2) . . ?
H22C C22 H22A 109.5 . . ?
H22C C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22C C22 C21 109.5 . . ?
H22A C22 C21 109.5 . . ?
H22B C22 C21 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23B C23 H23A 109.5 . . ?
H23C C23 H23A 109.5 . . ?
H23B C23 C21 109.5 . . ?
H23C C23 C21 109.5 . . ?
H23A C23 C21 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
H24A C24 C21 109.5 . . ?
H24C C24 C21 109.5 . . ?
H24B C24 C21 109.5 . . ?
C32 C31 C36 117(2) . . ?
C32 C31 I1 123.3(16) . . ?
C36 C31 I1 120.0(15) . . ?
F2 C32 C31 122(2) . . ?
F2 C32 C33 116(2) . . ?
C31 C32 C33 122.4(19) . . ?
F3 C33 C34 123(2) . . ?
F3 C33 C32 117(2) . . ?
C34 C33 C32 119.8(18) . . ?
F4 C34 C33 124(2) . . ?
F4 C34 C35 116(2) . . ?
C33 C34 C35 119(2) . . ?
F5 C35 C36 118(2) . . ?
F5 C35 C34 123(2) . . ?
C36 C35 C34 119.0(19) . . ?
F6 C36 C35 119(2) . . ?
F6 C36 C31 119(2) . . ?
C35 C36 C31 122.7(19) . . ?

_refine_diff_density_max         2.109
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.306


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_irh2_10_li
_database_code_depnum_ccdc_archive 'CCDC 2262956'
loop_
_audit_author_name
_audit_author_address
'Silvia Capelli'
;UKRI, STFC, ISIS Neutron and Muon Source, Rutherford Appleton Laboratory 
United Kingdom
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CELLK01_irh2_10_li          
;
PROBLEM: Check that the cell measurement temperature is in Kelvin.
RESPONSE: Confimed. The structure was measured at 10 K with a Helium closed-cycle cryocooler
;
# Added during the CSD deposition process: Monday 15 May 2023 12:02 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[2,6-(tBu2PO)2-C6H3]IrH2'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H41 Ir O2 P2'
_chemical_formula_weight         591.69


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_length_neutron
_atom_type_scat_source
C C 0.0000 0.0000 6.646
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000 -3.739
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
O O 0.0000 0.0000 5.805
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
P P 0.0000 0.0000 5.13
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Ir Ir 0.0000 0.0000 10.6
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'


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

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

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

_cell_length_a                   16.656(9)
_cell_length_b                   10.538(5)
_cell_length_c                   15.607(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.75(2)
_cell_angle_gamma                90
_cell_volume                     2488(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    10(2)
_cell_measurement_reflns_used    550
_cell_measurement_theta_min      9.304
_cell_measurement_theta_max      84.322

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          5
_exptl_crystal_size_mid          3
_exptl_crystal_size_min          1
_exptl_absorpt_coefficient_mu    0.036
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      10(2)
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength_id  white-beam
_diffrn_source                   'spallation source'
_diffrn_measurement_device_type  'time-of-flight diffractometer'
_diffrn_measurement_method       'time-of-flight profile data'
_diffrn_detector                 'scintillation counters'
_diffrn_detector_area_resol_mean 0.33
_diffrn_detector_details         
;
Array of eleven flat square fiber-otpically coupled scintillator PSD 
with 64 x 64 pixels and active area of 192 x 192 mm each
(resolution: 0.33 by 0.33 pixels/mm)
;
_diffrn_reflns_number            12875
_diffrn_reflns_av_unetI/netI     0.1072
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         9.304
_diffrn_reflns_theta_max         84.322
_diffrn_reflns_theta_full        NaN
_diffrn_measured_fraction_theta_max 668700.000
_diffrn_measured_fraction_theta_full 668700.000
_diffrn_reflns_Laue_measured_fraction_max 668700.000
_diffrn_reflns_Laue_measured_fraction_full 668700.000
_diffrn_reflns_point_group_measured_fraction_max 668700.000
_diffrn_reflns_point_group_measured_fraction_full 668700.000
_reflns_number_total             12875
_reflns_number_gt                12522
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       SECI
_computing_cell_refinement       'SXD2001 (Gutmann, 2005)'
_computing_data_reduction        'SXD2001 (Gutmann, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.6, (CCDC 2015)'
_computing_publication_material  'Mercury 3.6, (CCDC 2015)'

_refine_special_details          
; Refinement of F² against ALL unmerged Laue reflections.
R1=0.0907 for 6689 unique reflections after merging for Fourier. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00056(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12875
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0962
_refine_ls_wR_factor_ref         0.2426
_refine_ls_wR_factor_gt          0.2382
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.77703(9) 0.03325(15) 0.07916(11) 0.0023(2) Uani 1 1 d . . . . .
H1 H 0.8649(5) 0.1133(8) 0.1414(7) 0.033(2) Uani 1 1 d . . . . .
H2 H 0.8012(7) 0.0985(9) 0.1798(6) 0.0343(19) Uani 1 1 d . . . . .
O1 O 0.61455(18) 0.1135(3) -0.1122(2) 0.0036(4) Uani 1 1 d . . . . .
O2 O 0.77159(17) -0.2625(3) 0.0401(2) 0.0029(4) Uani 1 1 d . . . . .
P1 P 0.68910(18) 0.1889(3) -0.0165(2) 0.0015(4) Uani 1 1 d . . . . .
P2 P 0.83269(19) -0.1646(3) 0.1284(2) 0.0021(4) Uani 1 1 d . . . . .
H3 H 0.5101(4) -0.0422(6) -0.2453(4) 0.0177(12) Uani 1 1 d . . . . .
H4 H 0.5262(4) -0.2773(7) -0.2401(5) 0.0188(12) Uani 1 1 d . . . . .
H5 H 0.6501(5) -0.3829(6) -0.1061(6) 0.0224(14) Uani 1 1 d . . . . .
C1 C 0.69359(15) -0.0731(2) -0.03333(18) 0.0030(4) Uani 1 1 d . . . . .
C2 C 0.62368(15) -0.0166(2) -0.11133(18) 0.0028(4) Uani 1 1 d . . . . .
C3 C 0.56351(16) -0.0879(2) -0.18651(18) 0.0035(4) Uani 1 1 d . . . . .
C4 C 0.57315(16) -0.2197(3) -0.18340(19) 0.0046(4) Uani 1 1 d . . . . .
C5 C 0.64221(16) -0.2809(2) -0.10771(18) 0.0040(4) Uani 1 1 d . . . . .
C6 C 0.70174(15) -0.2052(2) -0.03416(18) 0.0030(4) Uani 1 1 d . . . . .
C7 C 0.61234(16) 0.2721(3) 0.02418(18) 0.0036(4) Uani 1 1 d . . . . .
C8 C 0.54325(16) 0.3589(3) -0.0508(2) 0.0061(4) Uani 1 1 d . . . . .
C9 C 0.66611(18) 0.3492(3) 0.1146(2) 0.0081(5) Uani 1 1 d . . . . .
C10 C 0.56172(18) 0.1643(3) 0.0479(2) 0.0072(4) Uani 1 1 d . . . . .
C11 C 0.74140(15) 0.2921(3) -0.07654(18) 0.0035(4) Uani 1 1 d . . . . .
C12 C 0.67463(16) 0.3557(3) -0.16709(19) 0.0055(4) Uani 1 1 d . . . . .
C13 C 0.80159(17) 0.3914(3) -0.0064(2) 0.0068(4) Uani 1 1 d . . . . .
C14 C 0.79973(17) 0.2008(3) -0.1042(2) 0.0066(4) Uani 1 1 d . . . . .
C15 C 0.81258(16) -0.2362(3) 0.22734(19) 0.0041(4) Uani 1 1 d . . . . .
C16 C 0.85281(18) -0.1507(3) 0.3157(2) 0.0073(4) Uani 1 1 d . . . . .
C17 C 0.71077(18) -0.2364(3) 0.1919(2) 0.0083(5) Uani 1 1 d . . . . .
C18 C 0.84773(18) -0.3726(3) 0.2531(2) 0.0073(4) Uani 1 1 d . . . . .
C19 C 0.94530(15) -0.2005(3) 0.13391(18) 0.0035(4) Uani 1 1 d . . . . .
C20 C 1.01668(16) -0.1603(3) 0.2311(2) 0.0069(4) Uani 1 1 d . . . . .
C21 C 0.95373(17) -0.1176(3) 0.0562(2) 0.0071(4) Uani 1 1 d . . . . .
C22 C 0.95798(17) -0.3404(3) 0.1132(2) 0.0058(4) Uani 1 1 d . . . . .
H8A H 0.5730(5) 0.4474(8) -0.0622(6) 0.0253(14) Uiso 1 1 d . . . . .
H8B H 0.4927(5) 0.3865(8) -0.0257(6) 0.0238(14) Uiso 1 1 d . . . . .
H8C H 0.5087(5) 0.3099(8) -0.1179(5) 0.0252(15) Uiso 1 1 d . . . . .
H9A H 0.6211(5) 0.3839(8) 0.1450(6) 0.0280(16) Uiso 1 1 d . . . . .
H9B H 0.6982(5) 0.4316(8) 0.1007(6) 0.0279(16) Uiso 1 1 d . . . . .
H9C H 0.7168(5) 0.2922(8) 0.1682(6) 0.0256(14) Uiso 1 1 d . . . . .
H10A H 0.6084(5) 0.0999(8) 0.1008(6) 0.0267(15) Uiso 1 1 d . . . . .
H10B H 0.5209(5) 0.1101(8) -0.0158(6) 0.0281(16) Uiso 1 1 d . . . . .
H10C H 0.5164(5) 0.2078(8) 0.0757(6) 0.0267(15) Uiso 1 1 d . . . . .
H12A H 0.6304(4) 0.2880(8) -0.2161(5) 0.0225(13) Uiso 1 1 d . . . . .
H12B H 0.6338(5) 0.4271(8) -0.1538(6) 0.0246(14) Uiso 1 1 d . . . . .
H12C H 0.7122(5) 0.4048(7) -0.2008(5) 0.0229(13) Uiso 1 1 d . . . . .
H13A H 0.8459(5) 0.3495(8) 0.0616(5) 0.0237(13) Uiso 1 1 d . . . . .
H13B H 0.8426(5) 0.4359(8) -0.0374(6) 0.0258(14) Uiso 1 1 d . . . . .
H13C H 0.7637(5) 0.4669(8) 0.0074(6) 0.0254(14) Uiso 1 1 d . . . . .
H14A H 0.7601(5) 0.1241(8) -0.1508(6) 0.0254(14) Uiso 1 1 d . . . . .
H14B H 0.8322(5) 0.2556(8) -0.1405(6) 0.0242(14) Uiso 1 1 d . . . . .
H14C H 0.8507(5) 0.1548(8) -0.0417(5) 0.0241(14) Uiso 1 1 d . . . . .
H16A H 0.9248(5) -0.1531(8) 0.3487(6) 0.0265(15) Uiso 1 1 d . . . . .
H16B H 0.8296(5) -0.1827(8) 0.3683(6) 0.0291(16) Uiso 1 1 d . . . . .
H16C H 0.8313(5) -0.0532(9) 0.2989(6) 0.0289(16) Uiso 1 1 d . . . . .
H17A H 0.6938(5) -0.2714(8) 0.2493(6) 0.0253(14) Uiso 1 1 d . . . . .
H17B H 0.6829(5) -0.1416(8) 0.1735(6) 0.0268(15) Uiso 1 1 d . . . . .
H17C H 0.6788(5) -0.2973(8) 0.1314(6) 0.0273(15) Uiso 1 1 d . . . . .
H18A H 0.9205(5) -0.3777(7) 0.2871(5) 0.0220(13) Uiso 1 1 d . . . . .
H18B H 0.8227(5) -0.4107(8) 0.3033(6) 0.0292(16) Uiso 1 1 d . . . . .
H18C H 0.8234(5) -0.4346(8) 0.1896(6) 0.0249(14) Uiso 1 1 d . . . . .
H20A H 1.0046(5) -0.0652(8) 0.2491(5) 0.0246(14) Uiso 1 1 d . . . . .
H20B H 1.0207(5) -0.2262(8) 0.2869(6) 0.0247(14) Uiso 1 1 d . . . . .
H20C H 1.0820(5) -0.1616(8) 0.2284(6) 0.0246(14) Uiso 1 1 d . . . . .
H21A H 0.9500(5) -0.0167(8) 0.0697(6) 0.0273(15) Uiso 1 1 d . . . . .
H21B H 0.9015(5) -0.1389(8) -0.0132(6) 0.0258(15) Uiso 1 1 d . . . . .
H21C H 1.0177(5) -0.1374(8) 0.0535(6) 0.0251(14) Uiso 1 1 d . . . . .
H22A H 0.9095(5) -0.3688(8) 0.0435(6) 0.0251(14) Uiso 1 1 d . . . . .
H22B H 1.0240(5) -0.3521(8) 0.1149(6) 0.0267(15) Uiso 1 1 d . . . . .
H22C H 0.9527(5) -0.4049(9) 0.1639(6) 0.0318(17) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 H2 1.603(8) . ?
Ir1 H1 1.615(7) . ?
Ir1 C1 2.056(3) . ?
Ir1 P2 2.280(4) . ?
Ir1 P1 2.288(4) . ?
O1 C2 1.379(4) . ?
O1 P1 1.689(4) . ?
O2 C6 1.390(4) . ?
O2 P2 1.681(4) . ?
P1 C7 1.867(4) . ?
P1 C11 1.871(4) . ?
P2 C15 1.870(4) . ?
P2 C19 1.880(4) . ?
H3 C3 1.088(6) . ?
H4 C4 1.087(6) . ?
H5 C5 1.083(7) . ?
C1 C6 1.400(4) . ?
C1 C2 1.416(3) . ?
C2 C3 1.400(3) . ?
C3 H3 1.088(6) . ?
C3 C4 1.397(4) . ?
C4 H4 1.087(7) . ?
C4 C5 1.413(4) . ?
C5 H5 1.083(7) . ?
C5 C6 1.408(4) . ?
C7 C9 1.547(4) . ?
C7 C10 1.550(4) . ?
C7 C8 1.550(4) . ?
C8 H8C 1.091(9) . ?
C8 H8A 1.105(9) . ?
C8 H8B 1.106(8) . ?
C9 H9B 1.088(9) . ?
C9 H9C 1.088(8) . ?
C9 H9A 1.104(9) . ?
C10 H10A 1.099(9) . ?
C10 H10B 1.101(9) . ?
C10 H10C 1.114(9) . ?
C11 C12 1.539(4) . ?
C11 C13 1.543(4) . ?
C11 C14 1.551(4) . ?
C12 H12A 1.080(8) . ?
C12 H12B 1.091(9) . ?
C12 H12C 1.100(8) . ?
C13 H13C 1.092(9) . ?
C13 H13B 1.095(9) . ?
C13 H13A 1.100(8) . ?
C14 H14B 1.098(9) . ?
C14 H14C 1.102(8) . ?
C14 H14A 1.102(9) . ?
C15 C18 1.541(4) . ?
C15 C16 1.546(4) . ?
C15 C17 1.548(4) . ?
C16 H16C 1.083(10) . ?
C16 H16A 1.090(8) . ?
C16 H16B 1.096(10) . ?
C17 H17C 1.080(9) . ?
C17 H17B 1.089(9) . ?
C17 H17A 1.108(9) . ?
C18 H18A 1.102(8) . ?
C18 H18B 1.105(10) . ?
C18 H18C 1.111(9) . ?
C19 C22 1.543(4) . ?
C19 C20 1.544(4) . ?
C19 C21 1.548(4) . ?
C20 H20A 1.083(9) . ?
C20 H20B 1.095(9) . ?
C20 H20C 1.106(8) . ?
C21 H21A 1.090(9) . ?
C21 H21B 1.092(8) . ?
C21 H21C 1.103(8) . ?
C22 H22C 1.075(10) . ?
C22 H22A 1.091(8) . ?
C22 H22B 1.096(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
H2 Ir1 H1 52.7(5) . . ?
H2 Ir1 C1 150.8(4) . . ?
H1 Ir1 C1 156.5(4) . . ?
H2 Ir1 P2 99.3(3) . . ?
H1 Ir1 P2 97.9(3) . . ?
C1 Ir1 P2 79.85(12) . . ?
H2 Ir1 P1 99.3(3) . . ?
H1 Ir1 P1 100.9(3) . . ?
C1 Ir1 P1 79.30(12) . . ?
P2 Ir1 P1 159.13(13) . . ?
C2 O1 P1 115.0(2) . . ?
C6 O2 P2 115.2(2) . . ?
O1 P1 C7 99.64(19) . . ?
O1 P1 C11 98.9(2) . . ?
C7 P1 C11 115.2(2) . . ?
O1 P1 Ir1 105.81(19) . . ?
C7 P1 Ir1 117.18(18) . . ?
C11 P1 Ir1 116.00(16) . . ?
O2 P2 C15 100.0(2) . . ?
O2 P2 C19 99.4(2) . . ?
C15 P2 C19 113.7(2) . . ?
O2 P2 Ir1 105.28(19) . . ?
C15 P2 Ir1 117.33(18) . . ?
C19 P2 Ir1 117.16(18) . . ?
C6 C1 C2 117.3(2) . . ?
C6 C1 Ir1 121.11(18) . . ?
C2 C1 Ir1 121.59(19) . . ?
O1 C2 C3 119.2(2) . . ?
O1 C2 C1 118.3(2) . . ?
C3 C2 C1 122.5(2) . . ?
H3 C3 C4 120.8(4) . . ?
H3 C3 C2 121.0(4) . . ?
C4 C3 C2 118.2(2) . . ?
H4 C4 C3 119.6(4) . . ?
H4 C4 C5 118.8(4) . . ?
C3 C4 C5 121.6(2) . . ?
H5 C5 C6 120.4(4) . . ?
H5 C5 C4 121.4(4) . . ?
C6 C5 C4 118.2(2) . . ?
O2 C6 C1 118.3(2) . . ?
O2 C6 C5 119.5(2) . . ?
C1 C6 C5 122.2(2) . . ?
C9 C7 C10 109.4(2) . . ?
C9 C7 C8 110.0(2) . . ?
C10 C7 C8 107.9(2) . . ?
C9 C7 P1 109.83(19) . . ?
C10 C7 P1 104.8(2) . . ?
C8 C7 P1 114.7(2) . . ?
H8C C8 H8A 109.7(6) . . ?
H8C C8 H8B 106.8(6) . . ?
H8A C8 H8B 107.2(6) . . ?
H8C C8 C7 111.8(5) . . ?
H8A C8 C7 112.2(4) . . ?
H8B C8 C7 108.8(5) . . ?
H9B C9 H9C 107.8(6) . . ?
H9B C9 H9A 107.5(7) . . ?
H9C C9 H9A 107.5(7) . . ?
H9B C9 C7 112.5(5) . . ?
H9C C9 C7 112.2(5) . . ?
H9A C9 C7 109.1(5) . . ?
H10A C10 H10B 109.4(7) . . ?
H10A C10 H10C 110.0(7) . . ?
H10B C10 H10C 107.6(6) . . ?
H10A C10 C7 110.3(5) . . ?
H10B C10 C7 110.9(5) . . ?
H10C C10 C7 108.4(5) . . ?
C12 C11 C13 111.2(2) . . ?
C12 C11 C14 108.1(2) . . ?
C13 C11 C14 108.8(2) . . ?
C12 C11 P1 113.83(19) . . ?
C13 C11 P1 109.8(2) . . ?
C14 C11 P1 104.9(2) . . ?
H12A C12 H12B 107.2(6) . . ?
H12A C12 H12C 109.1(6) . . ?
H12B C12 H12C 107.0(6) . . ?
H12A C12 C11 112.2(5) . . ?
H12B C12 C11 113.2(5) . . ?
H12C C12 C11 107.9(4) . . ?
H13C C13 H13B 107.1(6) . . ?
H13C C13 H13A 108.2(6) . . ?
H13B C13 H13A 107.9(6) . . ?
H13C C13 C11 112.1(5) . . ?
H13B C13 C11 108.5(5) . . ?
H13A C13 C11 112.7(5) . . ?
H14B C14 H14C 109.0(6) . . ?
H14B C14 H14A 109.4(6) . . ?
H14C C14 H14A 106.7(6) . . ?
H14B C14 C11 108.6(5) . . ?
H14C C14 C11 111.5(5) . . ?
H14A C14 C11 111.5(5) . . ?
C18 C15 C16 109.6(2) . . ?
C18 C15 C17 109.3(2) . . ?
C16 C15 C17 108.7(2) . . ?
C18 C15 P2 114.3(2) . . ?
C16 C15 P2 109.9(2) . . ?
C17 C15 P2 104.7(2) . . ?
H16C C16 H16A 108.9(7) . . ?
H16C C16 H16B 106.9(7) . . ?
H16A C16 H16B 107.6(6) . . ?
H16C C16 C15 111.2(5) . . ?
H16A C16 C15 112.8(5) . . ?
H16B C16 C15 109.3(5) . . ?
H17C C17 H17B 108.3(7) . . ?
H17C C17 H17A 108.0(7) . . ?
H17B C17 H17A 107.1(7) . . ?
H17C C17 C15 112.3(5) . . ?
H17B C17 C15 112.0(5) . . ?
H17A C17 C15 108.9(4) . . ?
H18A C18 H18B 107.7(6) . . ?
H18A C18 H18C 108.6(6) . . ?
H18B C18 H18C 108.3(7) . . ?
H18A C18 C15 113.1(5) . . ?
H18B C18 C15 108.0(5) . . ?
H18C C18 C15 111.0(5) . . ?
C22 C19 C20 110.6(2) . . ?
C22 C19 C21 108.1(2) . . ?
C20 C19 C21 109.2(2) . . ?
C22 C19 P2 113.9(2) . . ?
C20 C19 P2 109.4(2) . . ?
C21 C19 P2 105.5(2) . . ?
H20A C20 H20B 109.6(7) . . ?
H20A C20 H20C 108.3(6) . . ?
H20B C20 H20C 106.9(6) . . ?
H20A C20 C19 111.0(4) . . ?
H20B C20 C19 111.9(5) . . ?
H20C C20 C19 108.9(5) . . ?
H21A C21 H21B 107.8(6) . . ?
H21A C21 H21C 109.0(6) . . ?
H21B C21 H21C 107.8(6) . . ?
H21A C21 C19 111.6(5) . . ?
H21B C21 C19 111.4(5) . . ?
H21C C21 C19 109.2(5) . . ?
H22C C22 H22A 107.9(7) . . ?
H22C C22 H22B 107.6(7) . . ?
H22A C22 H22B 108.0(7) . . ?
H22C C22 C19 112.9(5) . . ?
H22A C22 C19 111.3(5) . . ?
H22B C22 C19 109.1(5) . . ?

_refine_diff_density_max         3.178
_refine_diff_density_min         -3.440
_refine_diff_density_rms         0.568

####################################################################### 
# 
# 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_irh2_100_li
_database_code_depnum_ccdc_archive 'CCDC 2262957'
loop_
_audit_author_name
_audit_author_address
'Silvia Capelli'
;UKRI, STFC, ISIS Neutron and Muon Source, Rutherford Appleton Laboratory 
United Kingdom
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[2,6-(tBu2PO)2-C6H3]IrH2'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H41 Ir O2 P2'
_chemical_formula_weight         591.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_length_neutron
_atom_type_scat_source
C C 0.0000 0.0000 6.646
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000 -3.739
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
O O 0.0000 0.0000 5.805
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
P P 0.0000 0.0000 5.13
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Ir Ir 0.0000 0.0000 10.6
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'

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

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

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

_cell_length_a                   16.639(9)
_cell_length_b                   10.593(5)
_cell_length_c                   15.698(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.88(2)
_cell_angle_gamma                90
_cell_volume                     2510(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    550
_cell_measurement_theta_min      9.365
_cell_measurement_theta_max      84.244

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.036
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength_id  white-beam
_diffrn_source                   'spallation source'
_diffrn_measurement_device_type  'time-of-flight diffractometer'
_diffrn_measurement_method       'time-of-flight profile data'
_diffrn_detector                 'scintillation counters'
_diffrn_detector_area_resol_mean 0.33
_diffrn_detector_details         
;
Array of eleven flat square fiber-otpically coupled scintillator PSD 
with 64 x 64 pixels and active area of 192 x 192 mm each
(resolution: 0.33 by 0.33 pixels/mm)
;
_diffrn_reflns_number            8173
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         9.365
_diffrn_reflns_theta_max         84.244
_diffrn_reflns_theta_full        46.054
_diffrn_measured_fraction_theta_max 0.040
_diffrn_measured_fraction_theta_full 0.542
_diffrn_reflns_Laue_measured_fraction_max 0.040
_diffrn_reflns_Laue_measured_fraction_full 0.542
_diffrn_reflns_point_group_measured_fraction_max 0.040
_diffrn_reflns_point_group_measured_fraction_full 0.542
_reflns_number_total             8173
_reflns_number_gt                7878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       SECI
_computing_cell_refinement       'SXD2001 (Gutmann, 2005)'
_computing_data_reduction        'SXD2001 (Gutmann, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.6, (CCDC 2015)'
_computing_publication_material  'Mercury 3.6, (CCDC 2015)'

_refine_special_details          
; Refinement of F² against ALL unmerged Laue reflections.
R1=0.0994 for 4030 unique reflections after merging for Fourier. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00047(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8173
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.1010
_refine_ls_wR_factor_ref         0.2555
_refine_ls_wR_factor_gt          0.2501
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.77770(15) 0.0348(2) 0.07888(18) 0.0103(5) Uani 1 1 d . . . . .
H1 H 0.8651(7) 0.1152(13) 0.1404(10) 0.051(4) Uani 1 1 d . . . . .
H2 H 0.7998(12) 0.0993(15) 0.1770(10) 0.064(4) Uani 1 1 d . . . . .
P1 P 0.6893(3) 0.1893(5) -0.0161(4) 0.0079(9) Uani 1 1 d . . . . .
P2 P 0.8326(3) -0.1626(5) 0.1287(4) 0.0093(9) Uani 1 1 d . . . . .
O1 O 0.6156(3) 0.1151(4) -0.1112(3) 0.0093(8) Uani 1 1 d . . . . .
O2 O 0.7702(3) -0.2596(5) 0.0415(3) 0.0119(9) Uani 1 1 d . . . . .
C1 C 0.6936(2) -0.0704(4) -0.0327(3) 0.0085(7) Uani 1 1 d . . . . .
C2 C 0.6239(2) -0.0145(4) -0.1105(3) 0.0078(7) Uani 1 1 d . . . . .
C3 C 0.5636(2) -0.0855(4) -0.1858(3) 0.0096(7) Uani 1 1 d . . . . .
C4 C 0.5729(3) -0.2166(4) -0.1823(3) 0.0127(8) Uani 1 1 d . . . . .
C5 C 0.6417(2) -0.2781(4) -0.1065(3) 0.0114(8) Uani 1 1 d . . . . .
C6 C 0.7012(2) -0.2021(4) -0.0334(3) 0.0087(7) Uani 1 1 d . . . . .
H3 H 0.5110(6) -0.0392(10) -0.2441(7) 0.029(2) Uani 1 1 d . . . . .
H4 H 0.5266(6) -0.2741(10) -0.2394(7) 0.029(2) Uani 1 1 d . . . . .
H5 H 0.6490(6) -0.3785(9) -0.1060(8) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.6121(3) 0.2719(4) 0.0235(3) 0.0124(8) Uani 1 1 d . . . . .
C8 C 0.5434(3) 0.3583(5) -0.0508(4) 0.0195(9) Uani 1 1 d . . . . .
C9 C 0.6658(4) 0.3487(6) 0.1132(4) 0.0321(14) Uani 1 1 d . . . . .
C10 C 0.5622(4) 0.1646(5) 0.0472(4) 0.0270(12) Uani 1 1 d . . . . .
C11 C 0.7421(2) 0.2929(4) -0.0749(3) 0.0121(8) Uani 1 1 d . . . . .
C12 C 0.6750(3) 0.3573(5) -0.1649(3) 0.0161(9) Uani 1 1 d . . . . .
C13 C 0.8024(3) 0.3912(5) -0.0051(4) 0.0280(12) Uani 1 1 d . . . . .
C14 C 0.8003(3) 0.2030(5) -0.1031(4) 0.0252(12) Uani 1 1 d . . . . .
C15 C 0.8124(3) -0.2313(5) 0.2278(3) 0.0167(9) Uani 1 1 d . . . . .
C16 C 0.8541(4) -0.1469(5) 0.3153(4) 0.0291(12) Uani 1 1 d . . . . .
C17 C 0.7104(3) -0.2289(6) 0.1934(5) 0.0319(13) Uani 1 1 d . . . . .
C18 C 0.8466(4) -0.3687(5) 0.2533(4) 0.0259(11) Uani 1 1 d . . . . .
C19 C 0.9447(2) -0.1994(4) 0.1336(3) 0.0129(8) Uani 1 1 d . . . . .
C20 C 1.0166(3) -0.1570(5) 0.2292(4) 0.0228(11) Uani 1 1 d . . . . .
C21 C 0.9518(3) -0.1198(5) 0.0548(4) 0.0220(11) Uani 1 1 d . . . . .
C22 C 0.9571(3) -0.3384(4) 0.1149(4) 0.0186(9) Uani 1 1 d . . . . .
H8A H 0.5733(8) 0.4451(13) -0.0618(9) 0.044(3) Uiso 1 1 d . . . . .
H8B H 0.4932(7) 0.3857(11) -0.0260(9) 0.038(2) Uiso 1 1 d . . . . .
H8C H 0.5090(7) 0.3104(12) -0.1181(9) 0.042(3) Uiso 1 1 d . . . . .
H9A H 0.6206(8) 0.3802(14) 0.1445(10) 0.050(3) Uiso 1 1 d . . . . .
H9B H 0.6969(9) 0.4274(15) 0.1007(11) 0.055(4) Uiso 1 1 d . . . . .
H9C H 0.7166(9) 0.2914(15) 0.1681(11) 0.056(4) Uiso 1 1 d . . . . .
H10A H 0.6072(9) 0.1020(14) 0.0994(11) 0.052(3) Uiso 1 1 d . . . . .
H10B H 0.5209(8) 0.1111(13) -0.0159(10) 0.048(3) Uiso 1 1 d . . . . .
H10C H 0.5164(8) 0.2067(13) 0.0734(10) 0.051(3) Uiso 1 1 d . . . . .
H12A H 0.6305(7) 0.2902(11) -0.2133(8) 0.035(2) Uiso 1 1 d . . . . .
H12B H 0.6353(8) 0.4280(12) -0.1503(9) 0.041(3) Uiso 1 1 d . . . . .
H12C H 0.7120(7) 0.4064(12) -0.1986(9) 0.039(3) Uiso 1 1 d . . . . .
H13A H 0.8463(8) 0.3507(13) 0.0615(10) 0.049(3) Uiso 1 1 d . . . . .
H13B H 0.8429(8) 0.4351(13) -0.0348(10) 0.049(3) Uiso 1 1 d . . . . .
H13C H 0.7640(9) 0.4663(15) 0.0098(11) 0.053(3) Uiso 1 1 d . . . . .
H14A H 0.7594(8) 0.1274(13) -0.1513(10) 0.046(3) Uiso 1 1 d . . . . .
H14B H 0.8323(8) 0.2566(13) -0.1388(10) 0.045(3) Uiso 1 1 d . . . . .
H14C H 0.8506(8) 0.1559(13) -0.0436(9) 0.045(3) Uiso 1 1 d . . . . .
H16A H 0.9253(9) -0.1481(14) 0.3468(11) 0.055(3) Uiso 1 1 d . . . . .
H16B H 0.8303(10) -0.1765(16) 0.3659(12) 0.061(4) Uiso 1 1 d . . . . .
H16C H 0.8372(9) -0.0489(15) 0.2989(11) 0.056(4) Uiso 1 1 d . . . . .
H17A H 0.6946(9) -0.2638(14) 0.2493(11) 0.054(3) Uiso 1 1 d . . . . .
H17B H 0.6842(10) -0.1377(16) 0.1739(11) 0.059(4) Uiso 1 1 d . . . . .
H17C H 0.6766(9) -0.2867(14) 0.1320(11) 0.051(3) Uiso 1 1 d . . . . .
H18A H 0.9189(9) -0.3747(13) 0.2864(10) 0.050(3) Uiso 1 1 d . . . . .
H18B H 0.8213(9) -0.4045(15) 0.3028(12) 0.059(4) Uiso 1 1 d . . . . .
H18C H 0.8216(8) -0.4295(13) 0.1923(10) 0.046(3) Uiso 1 1 d . . . . .
H20A H 1.0047(7) -0.0632(12) 0.2469(9) 0.041(3) Uiso 1 1 d . . . . .
H20B H 1.0209(8) -0.2209(13) 0.2865(10) 0.045(3) Uiso 1 1 d . . . . .
H20C H 1.0811(8) -0.1583(12) 0.2266(9) 0.043(3) Uiso 1 1 d . . . . .
H21A H 0.9482(7) -0.0179(12) 0.0683(9) 0.041(3) Uiso 1 1 d . . . . .
H21B H 0.8995(8) -0.1411(13) -0.0129(9) 0.043(3) Uiso 1 1 d . . . . .
H21C H 1.0148(7) -0.1380(12) 0.0528(9) 0.041(3) Uiso 1 1 d . . . . .
H22A H 0.9082(7) -0.3683(12) 0.0457(9) 0.041(3) Uiso 1 1 d . . . . .
H22B H 1.0220(7) -0.3517(12) 0.1154(9) 0.043(3) Uiso 1 1 d . . . . .
H22C H 0.9539(10) -0.4011(15) 0.1680(12) 0.061(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 H2 1.581(14) . ?
Ir1 H1 1.609(11) . ?
Ir1 C1 2.051(5) . ?
Ir1 P2 2.284(6) . ?
Ir1 P1 2.285(6) . ?
P1 O1 1.678(6) . ?
P1 C7 1.864(6) . ?
P1 C11 1.873(7) . ?
P2 O2 1.677(7) . ?
P2 C15 1.872(7) . ?
P2 C19 1.875(6) . ?
O1 C2 1.379(6) . ?
O2 C6 1.392(6) . ?
C1 C6 1.401(6) . ?
C1 C2 1.412(5) . ?
C2 C3 1.405(5) . ?
C3 H3 1.081(10) . ?
C3 C4 1.396(6) . ?
C4 H4 1.090(10) . ?
C4 C5 1.416(6) . ?
C5 H5 1.070(10) . ?
C5 C6 1.411(6) . ?
C7 C10 1.542(6) . ?
C7 C8 1.544(6) . ?
C7 C9 1.544(7) . ?
C8 H8B 1.099(13) . ?
C8 H8C 1.093(15) . ?
C8 H8A 1.093(15) . ?
C9 H9B 1.04(2) . ?
C9 H9C 1.102(17) . ?
C9 H9A 1.108(16) . ?
C10 H10A 1.075(17) . ?
C10 H10B 1.096(17) . ?
C10 H10C 1.102(16) . ?
C11 C13 1.539(6) . ?
C11 C12 1.543(6) . ?
C11 C14 1.551(6) . ?
C12 H12A 1.075(13) . ?
C12 H12B 1.084(14) . ?
C12 H12C 1.097(14) . ?
C13 H13B 1.073(16) . ?
C13 H13A 1.080(16) . ?
C13 H13C 1.106(18) . ?
C14 H14B 1.082(15) . ?
C14 H14C 1.079(15) . ?
C14 H14A 1.115(16) . ?
C15 C16 1.538(7) . ?
C15 C17 1.549(7) . ?
C15 C18 1.553(7) . ?
C16 H16B 1.07(2) . ?
C16 H16A 1.076(16) . ?
C16 H16C 1.079(19) . ?
C17 H17B 1.05(2) . ?
C17 H17C 1.079(18) . ?
C17 H17A 1.083(18) . ?
C18 H18C 1.082(16) . ?
C18 H18B 1.095(19) . ?
C18 H18A 1.093(15) . ?
C19 C22 1.533(6) . ?
C19 C21 1.542(7) . ?
C19 C20 1.542(6) . ?
C20 H20A 1.072(15) . ?
C20 H20C 1.091(13) . ?
C20 H20B 1.104(16) . ?
C21 H21B 1.077(15) . ?
C21 H21C 1.080(13) . ?
C21 H21A 1.107(15) . ?
C22 H22B 1.086(13) . ?
C22 H22C 1.084(19) . ?
C22 H22A 1.095(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
H2 Ir1 H1 53.5(9) . . ?
H2 Ir1 C1 149.6(7) . . ?
H1 Ir1 C1 156.9(6) . . ?
H2 Ir1 P2 99.6(6) . . ?
H1 Ir1 P2 98.6(5) . . ?
C1 Ir1 P2 79.99(19) . . ?
H2 Ir1 P1 98.5(6) . . ?
H1 Ir1 P1 100.5(5) . . ?
C1 Ir1 P1 79.13(18) . . ?
P2 Ir1 P1 159.1(2) . . ?
O1 P1 C7 99.6(3) . . ?
O1 P1 C11 98.9(3) . . ?
C7 P1 C11 114.9(3) . . ?
O1 P1 Ir1 105.9(3) . . ?
C7 P1 Ir1 117.6(3) . . ?
C11 P1 Ir1 115.8(3) . . ?
O2 P2 C15 100.0(3) . . ?
O2 P2 C19 99.8(3) . . ?
C15 P2 C19 114.1(3) . . ?
O2 P2 Ir1 105.1(3) . . ?
C15 P2 Ir1 117.0(3) . . ?
C19 P2 Ir1 116.9(3) . . ?
C2 O1 P1 115.2(4) . . ?
C6 O2 P2 115.4(4) . . ?
C6 C1 C2 117.1(3) . . ?
C6 C1 Ir1 121.0(3) . . ?
C2 C1 Ir1 121.8(3) . . ?
O1 C2 C3 119.5(4) . . ?
O1 C2 C1 117.9(4) . . ?
C3 C2 C1 122.6(4) . . ?
H3 C3 C4 121.4(7) . . ?
H3 C3 C2 120.5(7) . . ?
C4 C3 C2 118.1(4) . . ?
H4 C4 C3 119.7(7) . . ?
H4 C4 C5 118.4(7) . . ?
C3 C4 C5 121.9(4) . . ?
H5 C5 C6 121.5(7) . . ?
H5 C5 C4 120.9(7) . . ?
C6 C5 C4 117.6(4) . . ?
O2 C6 C1 118.4(4) . . ?
O2 C6 C5 119.0(4) . . ?
C1 C6 C5 122.6(4) . . ?
C10 C7 C8 108.4(4) . . ?
C10 C7 C9 109.4(4) . . ?
C8 C7 C9 109.7(4) . . ?
C10 C7 P1 104.5(3) . . ?
C8 C7 P1 115.0(3) . . ?
C9 C7 P1 109.6(3) . . ?
H8B C8 H8C 107.3(9) . . ?
H8B C8 H8A 107.4(10) . . ?
H8C C8 H8A 109.0(10) . . ?
H8B C8 C7 108.8(7) . . ?
H8C C8 C7 112.0(8) . . ?
H8A C8 C7 112.1(7) . . ?
H9B C9 H9C 108.0(12) . . ?
H9B C9 H9A 109.0(12) . . ?
H9C C9 H9A 105.0(12) . . ?
H9B C9 C7 113.1(10) . . ?
H9C C9 C7 112.5(9) . . ?
H9A C9 C7 108.9(8) . . ?
H10A C10 H10B 110.0(12) . . ?
H10A C10 H10C 109.5(12) . . ?
H10B C10 H10C 106.0(11) . . ?
H10A C10 C7 111.5(9) . . ?
H10B C10 C7 111.1(8) . . ?
H10C C10 C7 108.6(8) . . ?
C13 C11 C12 110.9(4) . . ?
C13 C11 C14 108.7(4) . . ?
C12 C11 C14 108.0(4) . . ?
C13 C11 P1 110.2(4) . . ?
C12 C11 P1 113.7(3) . . ?
C14 C11 P1 105.0(3) . . ?
H12A C12 H12B 107.8(9) . . ?
H12A C12 H12C 109.4(10) . . ?
H12B C12 H12C 106.8(10) . . ?
H12A C12 C11 111.9(7) . . ?
H12B C12 C11 112.5(8) . . ?
H12C C12 C11 108.3(7) . . ?
H13B C13 H13A 107.5(11) . . ?
H13B C13 H13C 107.7(11) . . ?
H13A C13 H13C 107.3(12) . . ?
H13B C13 C11 108.9(9) . . ?
H13A C13 C11 113.2(9) . . ?
H13C C13 C11 112.0(8) . . ?
H14B C14 H14C 108.6(10) . . ?
H14B C14 H14A 108.6(11) . . ?
H14C C14 H14A 106.6(11) . . ?
H14B C14 C11 109.1(8) . . ?
H14C C14 C11 112.8(8) . . ?
H14A C14 C11 111.0(7) . . ?
C16 C15 C17 108.6(5) . . ?
C16 C15 C18 109.6(4) . . ?
C17 C15 C18 109.5(4) . . ?
C16 C15 P2 110.2(4) . . ?
C17 C15 P2 104.9(4) . . ?
C18 C15 P2 113.9(4) . . ?
H16B C16 H16A 109.6(12) . . ?
H16B C16 H16C 108.5(12) . . ?
H16A C16 H16C 104.3(12) . . ?
H16B C16 C15 108.9(9) . . ?
H16A C16 C15 113.6(9) . . ?
H16C C16 C15 111.9(9) . . ?
H17B C17 H17C 105.3(12) . . ?
H17B C17 H17A 109.7(12) . . ?
H17C C17 H17A 108.5(12) . . ?
H17B C17 C15 112.1(9) . . ?
H17C C17 C15 112.7(9) . . ?
H17A C17 C15 108.5(9) . . ?
H18C C18 H18B 107.7(11) . . ?
H18C C18 H18A 108.7(11) . . ?
H18B C18 H18A 108.5(11) . . ?
H18C C18 C15 111.5(8) . . ?
H18B C18 C15 107.4(9) . . ?
H18A C18 C15 112.8(8) . . ?
C22 C19 C21 108.1(4) . . ?
C22 C19 C20 110.8(4) . . ?
C21 C19 C20 109.4(4) . . ?
C22 C19 P2 113.8(3) . . ?
C21 C19 P2 105.3(3) . . ?
C20 C19 P2 109.3(4) . . ?
H20A C20 H20C 108.3(10) . . ?
H20A C20 H20B 108.2(11) . . ?
H20C C20 H20B 107.3(10) . . ?
H20A C20 C19 111.7(7) . . ?
H20C C20 C19 109.4(8) . . ?
H20B C20 C19 111.8(7) . . ?
H21B C21 H21C 109.0(11) . . ?
H21B C21 H21A 107.9(10) . . ?
H21C C21 H21A 108.1(10) . . ?
H21B C21 C19 112.0(8) . . ?
H21C C21 C19 109.3(8) . . ?
H21A C21 C19 110.5(8) . . ?
H22B C22 H22C 106.6(11) . . ?
H22B C22 H22A 106.9(10) . . ?
H22C C22 H22A 109.3(11) . . ?
H22B C22 C19 109.7(8) . . ?
H22C C22 C19 112.8(9) . . ?
H22A C22 C19 111.3(7) . . ?

_refine_diff_density_max         1.980
_refine_diff_density_min         -2.271
_refine_diff_density_rms         0.386

####################################################################### 
# 
# 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_irh2_295_li
_database_code_depnum_ccdc_archive 'CCDC 2262958'
loop_
_audit_author_name
_audit_author_address
'Silvia Capelli'
;UKRI, STFC, ISIS Neutron and Muon Source, Rutherford Appleton Laboratory 
United Kingdom
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[2,6-(tBu2PO)2-C6H3]IrH2'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H41 Ir O2 P2'
_chemical_formula_weight         591.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_length_neutron
_atom_type_scat_source
C C 0.0000 0.0000 6.646
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000 -3.739
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
O O 0.0000 0.0000 5.805
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
P P 0.0000 0.0000 5.13
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Ir Ir 0.0000 0.0000 10.6
'Neutron Data Booklet, Table 1.1-8, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'

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

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

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

_cell_length_a                   16.607(9)
_cell_length_b                   10.791(5)
_cell_length_c                   15.985(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.07(2)
_cell_angle_gamma                90
_cell_volume                     2595(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    550
_cell_measurement_theta_min      8.895
_cell_measurement_theta_max      83.425

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.034
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength_id  white-beam
_diffrn_source                   'spallation source'
_diffrn_measurement_device_type  'time-of-flight diffractometer'
_diffrn_measurement_method       'time-of-flight profile data'
_diffrn_detector                 'scintillation counters'
_diffrn_detector_area_resol_mean 0.33
_diffrn_detector_details         
;
Array of eleven flat square fiber-otpically coupled scintillator PSD 
with 64 x 64 pixels and active area of 192 x 192 mm each
(resolution: 0.33 by 0.33 pixels/mm)
;
_diffrn_reflns_number            4091
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         8.895
_diffrn_reflns_theta_max         83.425
_diffrn_reflns_theta_full        46.054
_diffrn_measured_fraction_theta_max 0.023
_diffrn_measured_fraction_theta_full 0.368
_diffrn_reflns_Laue_measured_fraction_max 0.023
_diffrn_reflns_Laue_measured_fraction_full 0.368
_diffrn_reflns_point_group_measured_fraction_max 0.023
_diffrn_reflns_point_group_measured_fraction_full 0.368
_reflns_number_total             4091
_reflns_number_gt                4015
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       SECI
_computing_cell_refinement       'SXD2001 (Gutmann, 2005)'
_computing_data_reduction        'SXD2001 (Gutmann, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.6, (CCDC 2015)'
_computing_publication_material  'Mercury 3.6, (CCDC 2015)'

_refine_special_details          
; Refinement of F² against ALL unmerged Laue reflections.
R1=0.1246 for 1824 unique reflections after merging for Fourier. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4091
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.1241
_refine_ls_wR_factor_ref         0.3096
_refine_ls_wR_factor_gt          0.3070
_refine_ls_goodness_of_fit_ref   1.469
_refine_ls_restrained_S_all      1.469
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.7788(4) 0.0418(6) 0.0778(4) 0.0411(17) Uani 1 1 d . . . . .
H1 H 0.8698(16) 0.117(3) 0.132(3) 0.119(14) Uani 1 1 d . . . . .
H2 H 0.812(3) 0.107(3) 0.178(2) 0.129(14) Uani 1 1 d . . . . .
P1 P 0.6923(7) 0.1948(11) -0.0151(7) 0.028(3) Uani 1 1 d . . . . .
P2 P 0.8317(8) -0.1548(11) 0.1277(8) 0.038(3) Uani 1 1 d . . . . .
O1 O 0.6179(7) 0.1216(11) -0.1106(8) 0.043(3) Uani 1 1 d . . . . .
O2 O 0.7658(7) -0.2497(11) 0.0445(8) 0.048(3) Uani 1 1 d . . . . .
C1 C 0.6926(5) -0.0625(8) -0.0314(6) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.6260(6) -0.0047(9) -0.1086(6) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.5643(7) -0.0736(11) -0.1846(8) 0.046(3) Uani 1 1 d . . . . .
C4 C 0.5735(7) -0.2031(11) -0.1796(8) 0.049(3) Uani 1 1 d . . . . .
C5 C 0.6402(7) -0.2632(12) -0.1046(7) 0.045(3) Uani 1 1 d . . . . .
C6 C 0.6990(6) -0.1888(9) -0.0311(7) 0.036(2) Uani 1 1 d . . . . .
H3 H 0.5148(15) -0.033(3) -0.2414(17) 0.081(8) Uani 1 1 d . . . . .
H4 H 0.5283(17) -0.257(3) -0.240(2) 0.098(10) Uani 1 1 d . . . . .
H5 H 0.6458(18) -0.363(3) -0.106(2) 0.091(9) Uani 1 1 d . . . . .
C7 C 0.6138(8) 0.2745(10) 0.0224(8) 0.052(3) Uani 1 1 d . . . . .
C8 C 0.5418(10) 0.3501(16) -0.0491(10) 0.077(5) Uani 1 1 d . . . . .
C9 C 0.6635(14) 0.349(2) 0.1082(13) 0.106(7) Uani 1 1 d . . . . .
C10 C 0.5705(16) 0.1712(16) 0.0529(16) 0.102(6) Uani 1 1 d . . . . .
C11 C 0.7440(6) 0.2968(10) -0.0711(7) 0.050(3) Uani 1 1 d . . . . .
C12 C 0.6784(8) 0.3692(13) -0.1563(9) 0.061(4) Uani 1 1 d . . . . .
C13 C 0.8116(15) 0.3805(17) -0.0034(13) 0.110(8) Uani 1 1 d . . . . .
C14 C 0.7976(12) 0.2101(16) -0.1057(15) 0.089(5) Uani 1 1 d . . . . .
C15 C 0.8108(8) -0.2148(11) 0.2267(8) 0.061(3) Uani 1 1 d . . . . .
C16 C 0.8566(14) -0.1371(15) 0.3118(10) 0.085(5) Uani 1 1 d . . . . .
C17 C 0.7103(10) -0.198(3) 0.1970(15) 0.117(9) Uani 1 1 d . . . . .
C18 C 0.8323(17) -0.3504(13) 0.2484(13) 0.109(7) Uani 1 1 d . . . . .
C19 C 0.9430(6) -0.1938(10) 0.1314(7) 0.048(3) Uani 1 1 d . . . . .
C20 C 1.0159(8) -0.1447(17) 0.2184(12) 0.086(5) Uani 1 1 d . . . . .
C21 C 0.9479(11) -0.1289(17) 0.0496(11) 0.080(4) Uani 1 1 d . . . . .
C22 C 0.9559(10) -0.3314(12) 0.1194(13) 0.071(4) Uani 1 1 d . . . . .
H8A H 0.569(2) 0.435(4) -0.067(3) 0.126(13) Uiso 1 1 d . . . . .
H8B H 0.495(2) 0.381(3) -0.026(2) 0.108(10) Uiso 1 1 d . . . . .
H8C H 0.509(2) 0.306(4) -0.115(3) 0.120(12) Uiso 1 1 d . . . . .
H9A H 0.621(3) 0.378(4) 0.140(3) 0.131(13) Uiso 1 1 d . . . . .
H9B H 0.691(6) 0.422(8) 0.105(6) 0.26(4) Uiso 1 1 d . . . . .
H9C H 0.715(3) 0.290(4) 0.168(3) 0.150(15) Uiso 1 1 d . . . . .
H10A H 0.614(4) 0.118(5) 0.105(4) 0.17(2) Uiso 1 1 d . . . . .
H10B H 0.522(4) 0.113(5) -0.019(4) 0.18(2) Uiso 1 1 d . . . . .
H10C H 0.525(2) 0.216(4) 0.080(3) 0.121(11) Uiso 1 1 d . . . . .
H12A H 0.633(2) 0.306(3) -0.207(2) 0.104(10) Uiso 1 1 d . . . . .
H12B H 0.644(3) 0.432(4) -0.140(3) 0.137(16) Uiso 1 1 d . . . . .
H12C H 0.711(2) 0.412(3) -0.198(3) 0.120(11) Uiso 1 1 d . . . . .
H13A H 0.852(3) 0.354(4) 0.059(4) 0.152(17) Uiso 1 1 d . . . . .
H13B H 0.846(3) 0.426(5) -0.030(3) 0.143(16) Uiso 1 1 d . . . . .
H13C H 0.758(4) 0.463(6) 0.010(4) 0.19(2) Uiso 1 1 d . . . . .
H14A H 0.756(3) 0.139(5) -0.158(3) 0.150(16) Uiso 1 1 d . . . . .
H14B H 0.830(2) 0.265(3) -0.137(2) 0.096(9) Uiso 1 1 d . . . . .
H14C H 0.850(3) 0.164(5) -0.048(3) 0.148(16) Uiso 1 1 d . . . . .
H16A H 0.926(4) -0.143(5) 0.345(4) 0.18(2) Uiso 1 1 d . . . . .
H16B H 0.836(3) -0.160(4) 0.360(3) 0.140(15) Uiso 1 1 d . . . . .
H16C H 0.853(3) -0.041(5) 0.302(3) 0.155(16) Uiso 1 1 d . . . . .
H17A H 0.696(3) -0.219(4) 0.253(3) 0.139(14) Uiso 1 1 d . . . . .
H17B H 0.687(3) -0.115(5) 0.180(4) 0.15(2) Uiso 1 1 d . . . . .
H17C H 0.673(4) -0.265(5) 0.140(4) 0.18(2) Uiso 1 1 d . . . . .
H18A H 0.913(3) -0.359(4) 0.275(3) 0.141(15) Uiso 1 1 d . . . . .
H18B H 0.802(3) -0.378(4) 0.289(3) 0.130(14) Uiso 1 1 d . . . . .
H18C H 0.815(3) -0.407(4) 0.186(3) 0.136(14) Uiso 1 1 d . . . . .
H20A H 1.005(2) -0.052(4) 0.234(3) 0.120(12) Uiso 1 1 d . . . . .
H20B H 1.019(3) -0.210(5) 0.278(4) 0.155(18) Uiso 1 1 d . . . . .
H20C H 1.077(3) -0.145(4) 0.214(3) 0.124(12) Uiso 1 1 d . . . . .
H21A H 0.940(3) -0.029(5) 0.056(3) 0.153(16) Uiso 1 1 d . . . . .
H21B H 0.891(3) -0.160(4) -0.020(3) 0.141(14) Uiso 1 1 d . . . . .
H21C H 1.004(3) -0.154(4) 0.043(3) 0.123(12) Uiso 1 1 d . . . . .
H22A H 0.904(2) -0.361(3) 0.060(2) 0.101(10) Uiso 1 1 d . . . . .
H22B H 1.015(3) -0.349(4) 0.121(3) 0.119(12) Uiso 1 1 d . . . . .
H22C H 0.961(3) -0.390(6) 0.180(4) 0.169(18) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 H1 1.61(2) . ?
Ir1 H2 1.62(4) . ?
Ir1 C1 2.061(10) . ?
Ir1 P1 2.278(12) . ?
Ir1 P2 2.306(13) . ?
P1 O1 1.698(15) . ?
P1 C11 1.845(16) . ?
P1 C7 1.860(15) . ?
P2 O2 1.668(16) . ?
P2 C19 1.871(17) . ?
P2 C15 1.872(17) . ?
O1 C2 1.368(14) . ?
O2 C6 1.410(14) . ?
C1 C6 1.367(13) . ?
C1 C2 1.407(12) . ?
C2 C3 1.422(14) . ?
C3 H3 1.03(3) . ?
C3 C4 1.404(16) . ?
C4 H4 1.10(3) . ?
C4 C5 1.400(15) . ?
C5 H5 1.08(4) . ?
C5 C6 1.417(14) . ?
C7 C8 1.497(15) . ?
C7 C9 1.498(18) . ?
C7 C10 1.51(2) . ?
C8 H8B 1.04(5) . ?
C8 H8C 1.08(5) . ?
C8 H8A 1.11(6) . ?
C9 H9B 0.93(10) . ?
C9 H9A 1.08(6) . ?
C9 H9C 1.16(6) . ?
C10 H10A 1.02(7) . ?
C10 H10C 1.12(5) . ?
C10 H10B 1.25(7) . ?
C11 C13 1.489(17) . ?
C11 C14 1.546(18) . ?
C11 C12 1.548(15) . ?
C12 H12B 0.99(6) . ?
C12 H12A 1.08(4) . ?
C12 H12C 1.12(5) . ?
C13 H13B 0.97(6) . ?
C13 H13A 0.97(7) . ?
C13 H13C 1.33(8) . ?
C14 H14B 1.06(5) . ?
C14 H14C 1.08(6) . ?
C14 H14A 1.13(7) . ?
C15 C16 1.502(18) . ?
C15 C18 1.512(18) . ?
C15 C17 1.54(2) . ?
C16 H16B 0.99(7) . ?
C16 H16A 1.04(7) . ?
C16 H16C 1.05(6) . ?
C17 H17B 0.97(7) . ?
C17 H17A 1.05(6) . ?
C17 H17C 1.12(8) . ?
C18 H18B 1.01(6) . ?
C18 H18C 1.10(6) . ?
C18 H18A 1.23(6) . ?
C19 C20 1.501(15) . ?
C19 C21 1.517(18) . ?
C19 C22 1.524(17) . ?
C20 H20C 1.04(5) . ?
C20 H20A 1.06(6) . ?
C20 H20B 1.16(7) . ?
C21 H21C 1.02(6) . ?
C21 H21A 1.10(7) . ?
C21 H21B 1.16(6) . ?
C22 H22B 0.98(5) . ?
C22 H22A 1.02(5) . ?
C22 H22C 1.12(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 Ir1 H2 53(2) . . ?
H1 Ir1 C1 152.7(18) . . ?
H2 Ir1 C1 154.3(19) . . ?
H1 Ir1 P1 99.9(11) . . ?
H2 Ir1 P1 100.7(12) . . ?
C1 Ir1 P1 79.8(4) . . ?
H1 Ir1 P2 98.5(11) . . ?
H2 Ir1 P2 98.0(12) . . ?
C1 Ir1 P2 79.4(4) . . ?
P1 Ir1 P2 159.3(5) . . ?
O1 P1 C11 98.7(8) . . ?
O1 P1 C7 99.4(7) . . ?
C11 P1 C7 114.5(8) . . ?
O1 P1 Ir1 105.5(7) . . ?
C11 P1 Ir1 117.0(6) . . ?
C7 P1 Ir1 117.4(7) . . ?
O2 P2 C19 101.1(8) . . ?
O2 P2 C15 99.6(9) . . ?
C19 P2 C15 115.5(8) . . ?
O2 P2 Ir1 105.3(7) . . ?
C19 P2 Ir1 116.3(7) . . ?
C15 P2 Ir1 115.5(8) . . ?
C2 O1 P1 114.6(8) . . ?
C6 O2 P2 114.2(10) . . ?
C6 C1 C2 118.4(8) . . ?
C6 C1 Ir1 121.1(7) . . ?
C2 C1 Ir1 120.5(7) . . ?
O1 C2 C1 119.7(8) . . ?
O1 C2 C3 118.2(9) . . ?
C1 C2 C3 122.1(10) . . ?
H3 C3 C4 120.1(16) . . ?
H3 C3 C2 123.1(17) . . ?
C4 C3 C2 116.7(10) . . ?
H4 C4 C5 120.3(17) . . ?
H4 C4 C3 117.1(17) . . ?
C5 C4 C3 122.5(11) . . ?
H5 C5 C4 119.3(17) . . ?
H5 C5 C6 123.0(17) . . ?
C4 C5 C6 117.7(11) . . ?
C1 C6 O2 120.0(9) . . ?
C1 C6 C5 122.5(9) . . ?
O2 C6 C5 117.5(10) . . ?
C8 C7 C9 111.1(12) . . ?
C8 C7 C10 108.2(14) . . ?
C9 C7 C10 104.5(17) . . ?
C8 C7 P1 116.6(10) . . ?
C9 C7 P1 110.6(11) . . ?
C10 C7 P1 104.9(10) . . ?
H8B C8 H8C 110(3) . . ?
H8B C8 H8A 105(3) . . ?
H8C C8 H8A 102(3) . . ?
H8B C8 C7 112(2) . . ?
H8C C8 C7 115(2) . . ?
H8A C8 C7 112(2) . . ?
H9B C9 H9A 102(6) . . ?
H9B C9 H9C 107(5) . . ?
H9A C9 H9C 100(3) . . ?
H9B C9 C7 120(5) . . ?
H9A C9 C7 112(2) . . ?
H9C C9 C7 113(3) . . ?
H10A C10 H10C 107(4) . . ?
H10A C10 H10B 115(4) . . ?
H10C C10 H10B 107(3) . . ?
H10A C10 C7 114(3) . . ?
H10C C10 C7 107(2) . . ?
H10B C10 C7 106(3) . . ?
C13 C11 C14 104.9(15) . . ?
C13 C11 C12 111.5(12) . . ?
C14 C11 C12 106.7(13) . . ?
C13 C11 P1 111.8(11) . . ?
C14 C11 P1 105.6(10) . . ?
C12 C11 P1 115.4(8) . . ?
H12B C12 H12A 109(3) . . ?
H12B C12 H12C 111(3) . . ?
H12A C12 H12C 100(3) . . ?
H12B C12 C11 112(3) . . ?
H12A C12 C11 111(2) . . ?
H12C C12 C11 113(2) . . ?
H13B C13 H13A 108(4) . . ?
H13B C13 H13C 106(4) . . ?
H13A C13 H13C 105(4) . . ?
H13B C13 C11 113(3) . . ?
H13A C13 C11 123(3) . . ?
H13C C13 C11 100(3) . . ?
H14B C14 H14C 106(3) . . ?
H14B C14 H14A 108(3) . . ?
H14C C14 H14A 110(4) . . ?
H14B C14 C11 109(2) . . ?
H14C C14 C11 110(3) . . ?
H14A C14 C11 114(3) . . ?
C16 C15 C18 110.6(12) . . ?
C16 C15 C17 106.2(16) . . ?
C18 C15 C17 107.8(17) . . ?
C16 C15 P2 111.6(11) . . ?
C18 C15 P2 114.7(12) . . ?
C17 C15 P2 105.3(11) . . ?
H16B C16 H16A 105(4) . . ?
H16B C16 H16C 110(4) . . ?
H16A C16 H16C 96(4) . . ?
H16B C16 C15 111(3) . . ?
H16A C16 C15 117(3) . . ?
H16C C16 C15 117(3) . . ?
H17B C17 H17A 104(4) . . ?
H17B C17 H17C 110(4) . . ?
H17A C17 H17C 108(4) . . ?
H17B C17 C15 117(3) . . ?
H17A C17 C15 109(2) . . ?
H17C C17 C15 109(3) . . ?
H18B C18 H18C 114(4) . . ?
H18B C18 H18A 121(3) . . ?
H18C C18 H18A 96(3) . . ?
H18B C18 C15 107(3) . . ?
H18C C18 C15 113(2) . . ?
H18A C18 C15 106(2) . . ?
C20 C19 C21 108.6(13) . . ?
C20 C19 C22 111.0(11) . . ?
C21 C19 C22 106.2(12) . . ?
C20 C19 P2 110.4(10) . . ?
C21 C19 P2 106.5(9) . . ?
C22 C19 P2 113.9(9) . . ?
H20C C20 H20A 106(3) . . ?
H20C C20 H20B 110(3) . . ?
H20A C20 H20B 110(3) . . ?
H20C C20 C19 111(2) . . ?
H20A C20 C19 113(2) . . ?
H20B C20 C19 106(2) . . ?
H21C C21 H21A 115(3) . . ?
H21C C21 H21B 104(3) . . ?
H21A C21 H21B 107(3) . . ?
H21C C21 C19 111(2) . . ?
H21A C21 C19 108(3) . . ?
H21B C21 C19 112(2) . . ?
H22B C22 H22A 114(3) . . ?
H22B C22 H22C 99(3) . . ?
H22A C22 H22C 110(3) . . ?
H22B C22 C19 112(2) . . ?
H22A C22 C19 108(2) . . ?
H22C C22 C19 114(3) . . ?

_refine_diff_density_max         0.943
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.231

####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2257557'
loop_
_audit_author_name
_audit_author_address
'Alexey V. Polukeev'
;Lund University
Sweden
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H43 F5 I1 Ir1 O4 P2'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C30 H41 F5 I1 Ir1 O4 P2'
_chemical_formula_weight         943.7
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.6200(2)
_cell_length_b                   10.6749(2)
_cell_length_c                   16.4369(3)
_cell_angle_alpha                87.8506(15)
_cell_angle_beta                 84.0788(15)
_cell_angle_gamma                68.7007(16)
_cell_volume                     1726.87(6)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    17573
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      29.1
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             916

_exptl_absorpt_coefficient_mu    4.912
_exptl_crystal_description       block
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'dark red'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_T_max  1
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0433
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            37775
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_full        27.66
_diffrn_measured_fraction_theta_max 0.88
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
The program used for refinement, 
Jana2006, uses the weighting scheme based on 
the experimental expectations, see 
_refine_ls_weighting_details, that 
does not force S to be one. Therefore the 
values of S are usually larger than the 
ones from the SHELX program.
;

_reflns_number_total             8337
_reflns_number_gt                7098
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_gt          0.0637
_refine_ls_R_factor_all          0.0421
_refine_ls_wR_factor_ref         0.0669
_refine_ls_goodness_of_fit_ref   1.42
_refine_ls_goodness_of_fit_gt    1.47
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         8337
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_number_constraints    164
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0033
_refine_ls_shift/su_mean         0.0002
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ir -1.4442 7.9887 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.125548(16) 0.397070(15) 0.224478(9) Uani 0.01485(6) 2 1 d . . .
I1 I 0.43321(3) 0.09954(3) 0.317073(16) Uani 0.02594(11) 2 1 d . . .
P1 P -0.02408(11) 0.29874(10) 0.19868(6) Uani 0.0144(3) 2 1 d . . .
P2 P 0.21109(11) 0.56133(10) 0.23857(7) Uani 0.0208(4) 2 1 d . . .
F1 F 0.7639(4) -0.3821(3) 0.42430(18) Uani 0.0559(14) 2 1 d . . .
O1 O -0.4735(3) 0.8978(3) 0.10846(18) Uani 0.0242(11) 2 1 d . . .
F2 F 0.8756(3) -0.2711(3) 0.52899(17) Uani 0.0551(14) 2 1 d . . .
F3 F 0.5741(3) -0.2239(3) 0.33180(16) Uani 0.0397(12) 2 1 d . . .
F4 F 0.8018(3) 0.0002(3) 0.53612(16) Uani 0.0479(14) 2 1 d . . .
F5 F 0.6069(3) 0.1591(3) 0.44878(15) Uani 0.0373(12) 2 1 d . . .
O2 O -0.3380(3) 1.0156(3) 0.11514(16) Uani 0.0187(10) 2 1 d . . .
O3 O -0.1651(3) 0.4253(2) 0.17898(16) Uani 0.0176(10) 2 1 d . . .
C1 C -0.0967(5) 0.1923(5) 0.0594(2) Uani 0.0289(18) 2 1 d . . .
O4 O 0.0871(3) 0.7045(3) 0.21753(19) Uani 0.0268(11) 2 1 d . . .
C2 C -0.2148(5) 0.1800(4) 0.2554(3) Uani 0.0253(17) 2 1 d . . .
C3 C 0.3466(5) 0.7011(4) 0.1320(3) Uani 0.0363(19) 2 1 d . . .
C4 C 0.7256(5) -0.2479(5) 0.4291(3) Uani 0.0344(19) 2 1 d . . .
C5 C -0.2653(4) 0.6616(3) 0.1560(2) Uani 0.0133(13) 2 1 d . . .
C6 C 0.3459(6) 0.4791(5) 0.3786(3) Uani 0.041(2) 2 1 d . . .
C7 C -0.1364(4) 0.8036(4) 0.1764(2) Uani 0.0195(15) 2 1 d . . .
C8 C 0.4838(4) 0.4689(4) 0.1777(3) Uani 0.0296(17) 2 1 d . . .
C9 C 0.2981(6) 0.7198(5) 0.3369(3) Uani 0.049(2) 2 1 d . . .
C10 C -0.0324(4) 0.6918(4) 0.1985(2) Uani 0.0172(14) 2 1 d . . .
C11 C -0.3667(4) 0.9031(4) 0.1248(2) Uani 0.0161(14) 2 1 d . . .
C12 C 0.0215(4) 0.2111(4) 0.0983(2) Uani 0.0215(15) 2 1 d . . .
C13 C -0.2548(4) 0.7894(4) 0.1545(2) Uani 0.0144(13) 2 1 d . . .
C14 C 0.3100(5) 0.5008(5) 0.0806(3) Uani 0.0334(19) 2 1 d . . .
C15 C -0.0376(4) 0.5637(4) 0.2005(2) Uani 0.0151(13) 2 1 d . . .
C16 C 0.1366(6) 0.0756(5) 0.1048(3) Uani 0.053(2) 2 1 d . . .
C17 C -0.4414(4) 1.1288(4) 0.0829(3) Uani 0.0234(16) 2 1 d . . .
C18 C 0.6292(5) -0.1663(4) 0.3821(2) Uani 0.0265(17) 2 1 d . . .
C19 C -0.1494(6) 0.3116(5) 0.3524(3) Uani 0.045(3) 2 1 d . . .
C20 C 0.3442(4) 0.5616(4) 0.1552(3) Uani 0.0243(16) 2 1 d . . .
C21 C 0.0155(5) 0.0844(5) 0.3058(4) Uani 0.052(2) 2 1 d . . .
C22 C -0.1579(4) 0.5536(4) 0.1786(2) Uani 0.0147(14) 2 1 d . . .
C23 C 0.2457(5) 0.6036(5) 0.3404(3) Uani 0.0329(19) 2 1 d . . .
C24 C 0.1094(5) 0.6461(5) 0.3931(3) Uani 0.045(2) 2 1 d . . .
C25 C -0.0961(4) 0.2130(4) 0.2799(2) Uani 0.0212(16) 2 1 d . . .
C26 C 0.0701(6) 0.3069(5) 0.0428(3) Uani 0.049(3) 2 1 d . . .
C27 C 0.5851(4) -0.0275(4) 0.3873(2) Uani 0.0218(16) 2 1 d . . .
C28 C 0.6448(5) 0.0256(4) 0.4399(2) Uani 0.0254(17) 2 1 d . . .
C29 C 0.7446(5) -0.0553(5) 0.4861(2) Uani 0.0314(19) 2 1 d . . .
C30 C 0.7823(5) -0.1922(5) 0.4819(3) Uani 0.036(2) 2 1 d . . .
H1c1 H -0.120019 0.122153 0.087636 Uiso 0.0347 2 1 d . . .
H2c1 H -0.174092 0.274677 0.063487 Uiso 0.0347 2 1 d . . .
H3c1 H -0.069583 0.168221 0.002833 Uiso 0.0347 2 1 d . . .
H1c2 H -0.283725 0.260702 0.23842 Uiso 0.0303 2 1 d . . .
H2c2 H -0.183973 0.116751 0.210994 Uiso 0.0303 2 1 d . . .
H3c2 H -0.251673 0.141595 0.301219 Uiso 0.0303 2 1 d . . .
H1c3 H 0.255769 0.762358 0.126552 Uiso 0.0436 2 1 d . . .
H2c3 H 0.384434 0.73274 0.173825 Uiso 0.0436 2 1 d . . .
H3c3 H 0.401231 0.695663 0.080933 Uiso 0.0436 2 1 d . . .
H1c5 H -0.345942 0.650573 0.141453 Uiso 0.0159 2 1 d . . .
H1c6 H 0.308558 0.409355 0.384003 Uiso 0.0495 2 1 d . . .
H2c6 H 0.429951 0.448296 0.34421 Uiso 0.0495 2 1 d . . .
H3c6 H 0.361979 0.50153 0.431622 Uiso 0.0495 2 1 d . . .
H1c7 H -0.128503 0.890474 0.175791 Uiso 0.0234 2 1 d . . .
H1c8 H 0.482268 0.380686 0.189704 Uiso 0.0355 2 1 d . . .
H2c8 H 0.550675 0.463737 0.132671 Uiso 0.0355 2 1 d . . .
H3c8 H 0.506147 0.503886 0.224871 Uiso 0.0355 2 1 d . . .
H1c9 H 0.382842 0.694739 0.303188 Uiso 0.0587 2 1 d . . .
H2c9 H 0.233047 0.797774 0.31418 Uiso 0.0587 2 1 d . . .
H3c9 H 0.311326 0.739839 0.391119 Uiso 0.0587 2 1 d . . .
H1c14 H 0.318528 0.409441 0.092301 Uiso 0.0401 2 1 d . . .
H2c14 H 0.218606 0.552178 0.069159 Uiso 0.0401 2 1 d . . .
H3c14 H 0.371552 0.502958 0.033989 Uiso 0.0401 2 1 d . . .
H1c16 H 0.107553 0.019989 0.143782 Uiso 0.0635 2 1 d . . .
H2c16 H 0.160675 0.032179 0.052349 Uiso 0.0635 2 1 d . . .
H3c16 H 0.2141 0.089282 0.122392 Uiso 0.0635 2 1 d . . .
H1c17 H -0.41657 1.206705 0.083815 Uiso 0.0281 2 1 d . . .
H2c17 H -0.450764 1.110309 0.027568 Uiso 0.0281 2 1 d . . .
H3c17 H -0.526068 1.145301 0.1156 Uiso 0.0281 2 1 d . . .
H1c19 H -0.217652 0.392902 0.335597 Uiso 0.0538 2 1 d . . .
H2c19 H -0.188078 0.271293 0.396513 Uiso 0.0538 2 1 d . . .
H3c19 H -0.075843 0.331927 0.37044 Uiso 0.0538 2 1 d . . .
H1c21 H 0.092985 0.104727 0.316948 Uiso 0.0625 2 1 d . . .
H2c21 H -0.017907 0.048539 0.354145 Uiso 0.0625 2 1 d . . .
H3c21 H 0.041336 0.019319 0.262538 Uiso 0.0625 2 1 d . . .
H1c24 H 0.076233 0.573375 0.396302 Uiso 0.0535 2 1 d . . .
H2c24 H 0.121304 0.668585 0.447061 Uiso 0.0535 2 1 d . . .
H3c24 H 0.045161 0.723044 0.368936 Uiso 0.0535 2 1 d . . .
H1c26 H -0.006691 0.384259 0.030337 Uiso 0.0589 2 1 d . . .
H2c26 H 0.130767 0.33499 0.070467 Uiso 0.0589 2 1 d . . .
H3c26 H 0.116672 0.261445 -0.006949 Uiso 0.0589 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 P1 . . 2.2783(13) ?
Ir1 P2 . . 2.2770(13) ?
Ir1 C15 . . 2.043(3) ?
I1 C27 . . 2.110(4) ?
P1 C12 . . 1.859(4) ?
P1 C25 . . 1.846(5) ?
P2 C20 . . 1.866(4) ?
P2 C23 . . 1.856(5) ?
F1 C4 . . 1.342(6) ?
O1 C11 . . 1.213(6) ?
F2 C30 . . 1.339(5) ?
F3 C18 . . 1.344(6) ?
F4 C29 . . 1.341(7) ?
F5 C28 . . 1.343(5) ?
O2 C11 . . 1.343(5) ?
O2 C17 . . 1.434(4) ?
O3 C22 . . 1.399(5) ?
C1 C12 . . 1.544(7) ?
C1 H1c1 . . 0.96 ?
C1 H2c1 . . 0.96 ?
C1 H3c1 . . 0.96 ?
O4 C10 . . 1.392(6) ?
C2 C25 . . 1.522(7) ?
C2 H1c2 . . 0.96 ?
C2 H2c2 . . 0.96 ?
C2 H3c2 . . 0.96 ?
C3 C20 . . 1.532(7) ?
C3 H1c3 . . 0.96 ?
C3 H2c3 . . 0.96 ?
C3 H3c3 . . 0.96 ?
C4 C18 . . 1.366(6) ?
C4 C30 . . 1.371(8) ?
C5 C13 . . 1.408(6) ?
C5 C22 . . 1.367(5) ?
C5 H1c5 . . 0.96 ?
C6 C23 . . 1.530(6) ?
C6 H1c6 . . 0.96 ?
C6 H2c6 . . 0.96 ?
C6 H3c6 . . 0.96 ?
C7 C10 . . 1.367(5) ?
C7 C13 . . 1.404(7) ?
C7 H1c7 . . 0.96 ?
C8 C20 . . 1.528(6) ?
C8 H1c8 . . 0.96 ?
C8 H2c8 . . 0.96 ?
C8 H3c8 . . 0.96 ?
C9 C23 . . 1.530(9) ?
C9 H1c9 . . 0.96 ?
C9 H2c9 . . 0.96 ?
C9 H3c9 . . 0.96 ?
C10 C15 . . 1.388(6) ?
C11 C13 . . 1.467(5) ?
C12 C16 . . 1.526(6) ?
C12 C26 . . 1.536(8) ?
C14 C20 . . 1.542(7) ?
C14 H1c14 . . 0.96 ?
C14 H2c14 . . 0.96 ?
C14 H3c14 . . 0.96 ?
C15 C22 . . 1.404(6) ?
C16 H1c16 . . 0.96 ?
C16 H2c16 . . 0.96 ?
C16 H3c16 . . 0.96 ?
C17 H1c17 . . 0.96 ?
C17 H2c17 . . 0.96 ?
C17 H3c17 . . 0.96 ?
C18 C27 . . 1.385(6) ?
C19 C25 . . 1.540(6) ?
C19 H1c19 . . 0.96 ?
C19 H2c19 . . 0.96 ?
C19 H3c19 . . 0.96 ?
C21 C25 . . 1.533(6) ?
C21 H1c21 . . 0.96 ?
C21 H2c21 . . 0.96 ?
C21 H3c21 . . 0.96 ?
C23 C24 . . 1.532(7) ?
C24 H1c24 . . 0.96 ?
C24 H2c24 . . 0.96 ?
C24 H3c24 . . 0.96 ?
C26 H1c26 . . 0.96 ?
C26 H2c26 . . 0.96 ?
C26 H3c26 . . 0.96 ?
C27 C28 . . 1.373(7) ?
C28 C29 . . 1.376(6) ?
C29 C30 . . 1.370(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Ir1 P2 . . . 159.38(3) ?
P1 Ir1 C15 . . . 79.91(14) ?
P2 Ir1 C15 . . . 79.49(14) ?
Ir1 P1 C12 . . . 112.16(16) ?
Ir1 P1 C25 . . . 121.63(16) ?
C12 P1 C25 . . . 114.3(2) ?
Ir1 P2 C20 . . . 113.41(16) ?
Ir1 P2 C23 . . . 121.00(18) ?
C20 P2 C23 . . . 113.3(2) ?
C11 O2 C17 . . . 115.4(3) ?
C12 C1 H1c1 . . . 109.47 ?
C12 C1 H2c1 . . . 109.47 ?
C12 C1 H3c1 . . . 109.47 ?
H1c1 C1 H2c1 . . . 109.47 ?
H1c1 C1 H3c1 . . . 109.47 ?
H2c1 C1 H3c1 . . . 109.47 ?
C25 C2 H1c2 . . . 109.47 ?
C25 C2 H2c2 . . . 109.47 ?
C25 C2 H3c2 . . . 109.47 ?
H1c2 C2 H2c2 . . . 109.47 ?
H1c2 C2 H3c2 . . . 109.47 ?
H2c2 C2 H3c2 . . . 109.47 ?
C20 C3 H1c3 . . . 109.47 ?
C20 C3 H2c3 . . . 109.47 ?
C20 C3 H3c3 . . . 109.47 ?
H1c3 C3 H2c3 . . . 109.47 ?
H1c3 C3 H3c3 . . . 109.47 ?
H2c3 C3 H3c3 . . . 109.47 ?
F1 C4 C18 . . . 120.4(5) ?
F1 C4 C30 . . . 119.9(4) ?
C18 C4 C30 . . . 119.7(5) ?
C13 C5 C22 . . . 118.3(4) ?
C13 C5 H1c5 . . . 120.83 ?
C22 C5 H1c5 . . . 120.83 ?
C23 C6 H1c6 . . . 109.47 ?
C23 C6 H2c6 . . . 109.47 ?
C23 C6 H3c6 . . . 109.47 ?
H1c6 C6 H2c6 . . . 109.47 ?
H1c6 C6 H3c6 . . . 109.47 ?
H2c6 C6 H3c6 . . . 109.47 ?
C10 C7 C13 . . . 118.9(4) ?
C10 C7 H1c7 . . . 120.55 ?
C13 C7 H1c7 . . . 120.55 ?
C20 C8 H1c8 . . . 109.47 ?
C20 C8 H2c8 . . . 109.47 ?
C20 C8 H3c8 . . . 109.47 ?
H1c8 C8 H2c8 . . . 109.47 ?
H1c8 C8 H3c8 . . . 109.47 ?
H2c8 C8 H3c8 . . . 109.47 ?
C23 C9 H1c9 . . . 109.47 ?
C23 C9 H2c9 . . . 109.47 ?
C23 C9 H3c9 . . . 109.47 ?
H1c9 C9 H2c9 . . . 109.47 ?
H1c9 C9 H3c9 . . . 109.47 ?
H2c9 C9 H3c9 . . . 109.47 ?
O4 C10 C7 . . . 119.2(4) ?
O4 C10 C15 . . . 117.5(3) ?
C7 C10 C15 . . . 123.2(4) ?
O1 C11 O2 . . . 122.5(3) ?
O1 C11 C13 . . . 124.7(4) ?
O2 C11 C13 . . . 112.8(4) ?
P1 C12 C1 . . . 115.7(3) ?
P1 C12 C16 . . . 110.2(3) ?
P1 C12 C26 . . . 102.9(3) ?
C1 C12 C16 . . . 109.9(4) ?
C1 C12 C26 . . . 107.4(4) ?
C16 C12 C26 . . . 110.4(4) ?
C5 C13 C7 . . . 120.0(3) ?
C5 C13 C11 . . . 117.9(4) ?
C7 C13 C11 . . . 122.0(4) ?
C20 C14 H1c14 . . . 109.47 ?
C20 C14 H2c14 . . . 109.47 ?
C20 C14 H3c14 . . . 109.47 ?
H1c14 C14 H2c14 . . . 109.47 ?
H1c14 C14 H3c14 . . . 109.47 ?
H2c14 C14 H3c14 . . . 109.47 ?
Ir1 C15 C10 . . . 122.1(3) ?
Ir1 C15 C22 . . . 121.5(3) ?
C10 C15 C22 . . . 116.2(3) ?
C12 C16 H1c16 . . . 109.47 ?
C12 C16 H2c16 . . . 109.47 ?
C12 C16 H3c16 . . . 109.47 ?
H1c16 C16 H2c16 . . . 109.47 ?
H1c16 C16 H3c16 . . . 109.47 ?
H2c16 C16 H3c16 . . . 109.47 ?
O2 C17 H1c17 . . . 109.47 ?
O2 C17 H2c17 . . . 109.47 ?
O2 C17 H3c17 . . . 109.47 ?
H1c17 C17 H2c17 . . . 109.47 ?
H1c17 C17 H3c17 . . . 109.47 ?
H2c17 C17 H3c17 . . . 109.47 ?
F3 C18 C4 . . . 118.3(4) ?
F3 C18 C27 . . . 120.0(4) ?
C4 C18 C27 . . . 121.7(5) ?
C25 C19 H1c19 . . . 109.47 ?
C25 C19 H2c19 . . . 109.47 ?
C25 C19 H3c19 . . . 109.47 ?
H1c19 C19 H2c19 . . . 109.47 ?
H1c19 C19 H3c19 . . . 109.47 ?
H2c19 C19 H3c19 . . . 109.47 ?
P2 C20 C3 . . . 114.7(3) ?
P2 C20 C8 . . . 110.0(3) ?
P2 C20 C14 . . . 104.8(3) ?
C3 C20 C8 . . . 110.2(4) ?
C3 C20 C14 . . . 108.7(4) ?
C8 C20 C14 . . . 108.2(3) ?
C25 C21 H1c21 . . . 109.47 ?
C25 C21 H2c21 . . . 109.47 ?
C25 C21 H3c21 . . . 109.47 ?
H1c21 C21 H2c21 . . . 109.47 ?
H1c21 C21 H3c21 . . . 109.47 ?
H2c21 C21 H3c21 . . . 109.47 ?
O3 C22 C5 . . . 119.4(4) ?
O3 C22 C15 . . . 117.3(3) ?
C5 C22 C15 . . . 123.3(4) ?
P2 C23 C6 . . . 110.0(3) ?
P2 C23 C9 . . . 112.7(3) ?
P2 C23 C24 . . . 105.7(4) ?
C6 C23 C9 . . . 110.5(5) ?
C6 C23 C24 . . . 108.8(4) ?
C9 C23 C24 . . . 108.8(4) ?
C23 C24 H1c24 . . . 109.47 ?
C23 C24 H2c24 . . . 109.47 ?
C23 C24 H3c24 . . . 109.47 ?
H1c24 C24 H2c24 . . . 109.47 ?
H1c24 C24 H3c24 . . . 109.47 ?
H2c24 C24 H3c24 . . . 109.47 ?
P1 C25 C2 . . . 113.5(3) ?
P1 C25 C19 . . . 106.3(3) ?
P1 C25 C21 . . . 109.7(3) ?
C2 C25 C19 . . . 107.6(4) ?
C2 C25 C21 . . . 109.9(4) ?
C19 C25 C21 . . . 109.7(4) ?
C12 C26 H1c26 . . . 109.47 ?
C12 C26 H2c26 . . . 109.47 ?
C12 C26 H3c26 . . . 109.47 ?
H1c26 C26 H2c26 . . . 109.47 ?
H1c26 C26 H3c26 . . . 109.47 ?
H2c26 C26 H3c26 . . . 109.47 ?
I1 C27 C18 . . . 122.1(4) ?
I1 C27 C28 . . . 120.6(3) ?
C18 C27 C28 . . . 117.4(4) ?
F5 C28 C27 . . . 120.9(4) ?
F5 C28 C29 . . . 117.4(5) ?
C27 C28 C29 . . . 121.6(4) ?
F4 C29 C28 . . . 120.0(5) ?
F4 C29 C30 . . . 120.5(4) ?
C28 C29 C30 . . . 119.6(5) ?
F2 C30 C4 . . . 120.2(5) ?
F2 C30 C29 . . . 119.8(5) ?
C4 C30 C29 . . . 120.0(4) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3 H1c3 O4 . . . 0.96 2.45 2.951(6) 112.20 ?
C7 H1c7 O2 . . . 0.96 2.43 2.734(4) 97.69 ?
C17 H2c17 O1 . . 2_475 0.96 2.47 3.410(5) 166.98 ?
C24 H3c24 O4 . . . 0.96 2.48 2.944(6) 109.25 ?


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
