# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 
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data_181109_js_polyhydride_0m
_database_code_depnum_ccdc_archive 'CCDC 2002787'
loop_
_audit_author_name
_audit_author_address
'Benjamin Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2020-06-11 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H55 Ir N2 P2'
_chemical_formula_sum            'C32 H55 Ir N2 P2'
_chemical_formula_weight         721.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1782(6)
_cell_length_b                   10.3488(5)
_cell_length_c                   16.3633(11)
_cell_angle_alpha                82.027(3)
_cell_angle_beta                 74.303(4)
_cell_angle_gamma                82.556(3)
_cell_volume                     1635.59(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8463
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.494
_cell_measurement_theta_min      2.697
_shelx_estimated_absorpt_T_max   0.487
_shelx_estimated_absorpt_T_min   0.487
_exptl_absorpt_coefficient_mu    4.202
_exptl_absorpt_correction_T_max  0.3334
_exptl_absorpt_correction_T_min  0.2185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0978 before and 0.0516 after correction. The Ratio of minimum to maximum transmission is 0.6554. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17788
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.157
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5973
_reflns_number_total             7379
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.599
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7379
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1081
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Ir1 \\sim H \\sim HA \\sim HB \\sim HC: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C1(H1), C21(H21), C24(H24), C27(H27), C30(H30)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C12(H12)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18B,H18C,
 H18A), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.52289(3) 0.08917(2) 0.78442(2) 0.01935(9) Uani 1 1 d . U . . .
H H 0.492(6) -0.033(5) 0.767(4) 0.018(5) Uiso 1 1 d . U . . .
HA H 0.459(6) 0.133(5) 0.716(4) 0.012(5) Uiso 1 1 d . U . . .
HB H 0.563(6) 0.069(5) 0.844(4) 0.014(5) Uiso 1 1 d . U . . .
HC H 0.577(6) -0.039(5) 0.820(4) 0.019(5) Uiso 1 1 d . U . . .
P1 P 0.70886(17) 0.12298(14) 0.67305(10) 0.0192(3) Uani 1 1 d . . . . .
P2 P 0.32078(17) 0.11770(13) 0.88550(10) 0.0193(3) Uani 1 1 d . . . . .
N1 N 0.7532(7) 0.5284(5) 0.4361(4) 0.0364(15) Uani 1 1 d . . . . .
N2 N -0.0560(6) 0.5240(5) 0.8837(4) 0.0282(12) Uani 1 1 d . . . . .
C1 C 0.5028(6) 0.3034(5) 0.7736(4) 0.0192(12) Uani 1 1 d . . . . .
H1 H 0.551330 0.328656 0.812221 0.023 Uiso 1 1 calc R . . . .
C2 C 0.5677(7) 0.3639(5) 0.6858(4) 0.0206(13) Uani 1 1 d . . . . .
C3 C 0.6707(7) 0.2906(5) 0.6291(4) 0.0212(13) Uani 1 1 d . . . . .
C4 C 0.7339(7) 0.3448(6) 0.5485(4) 0.0262(14) Uani 1 1 d . . . . .
H4 H 0.802758 0.294692 0.513106 0.031 Uiso 1 1 calc R . . . .
C5 C 0.6958(7) 0.4752(6) 0.5190(4) 0.0292(15) Uani 1 1 d . . . . .
C6 C 0.5938(7) 0.5457(6) 0.5767(4) 0.0291(15) Uani 1 1 d . . . . .
H6 H 0.566343 0.631868 0.558965 0.035 Uiso 1 1 calc R . . . .
C7 C 0.5323(7) 0.4943(5) 0.6581(4) 0.0226(13) Uani 1 1 d . . . . .
C8 C 0.4271(7) 0.5768(5) 0.7233(4) 0.0259(14) Uani 1 1 d . . . . .
C9 C 0.3156(7) 0.4907(5) 0.7755(4) 0.0223(13) Uani 1 1 d . . . . .
C10 C 0.1803(7) 0.5389(5) 0.8041(4) 0.0260(15) Uani 1 1 d . . . . .
H10 H 0.155474 0.626174 0.787186 0.031 Uiso 1 1 calc R . . . .
C11 C 0.0797(7) 0.4656(5) 0.8562(4) 0.0241(14) Uani 1 1 d . . . . .
C12 C 0.1180(7) 0.3361(5) 0.8839(4) 0.0216(13) Uani 1 1 d . . . . .
H12 H 0.053720 0.284479 0.920772 0.026 Uiso 1 1 calc R . . . .
C13 C 0.2552(6) 0.2847(5) 0.8552(4) 0.0201(13) Uani 1 1 d . . . . .
C14 C 0.3544(7) 0.3596(5) 0.8023(4) 0.0201(13) Uani 1 1 d . . . . .
C15 C 0.8937(8) 0.4860(7) 0.3979(5) 0.0454(19) Uani 1 1 d . . . . .
H15A H 0.949825 0.501589 0.433530 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.922939 0.533893 0.342631 0.068 Uiso 1 1 calc GR . . . .
H15C H 0.902423 0.393975 0.392121 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.7071(8) 0.6608(6) 0.4089(4) 0.0347(17) Uani 1 1 d . . . . .
H16A H 0.609816 0.668226 0.415693 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.752597 0.682776 0.349956 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.728123 0.719790 0.442979 0.052 Uiso 1 1 calc GR . . . .
C17 C 0.5039(8) 0.6169(6) 0.7827(5) 0.0358(17) Uani 1 1 d . . . . .
H17A H 0.540400 0.539812 0.812276 0.054 Uiso 1 1 calc GR . . . .
H17B H 0.442026 0.669485 0.823424 0.054 Uiso 1 1 calc GR . . . .
H17C H 0.577603 0.666565 0.749750 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.3700(8) 0.7012(5) 0.6778(5) 0.0363(18) Uani 1 1 d . . . . .
H18B H 0.304599 0.750422 0.718954 0.054 Uiso 1 1 calc GR . . . .
H18C H 0.325919 0.678126 0.637585 0.054 Uiso 1 1 calc GR . . . .
H18A H 0.443521 0.753265 0.648143 0.054 Uiso 1 1 calc GR . . . .
C19 C -0.1192(8) 0.5899(7) 0.8172(5) 0.0394(18) Uani 1 1 d . . . . .
H19A H -0.058366 0.648819 0.779565 0.059 Uiso 1 1 calc GR . . . .
H19B H -0.203853 0.638368 0.842855 0.059 Uiso 1 1 calc GR . . . .
H19C H -0.136930 0.525838 0.785337 0.059 Uiso 1 1 calc GR . . . .
C20 C -0.1491(8) 0.4458(7) 0.9465(5) 0.0390(18) Uani 1 1 d . . . . .
H20A H -0.163954 0.371640 0.921921 0.059 Uiso 1 1 calc GR . . . .
H20B H -0.234847 0.497396 0.965458 0.059 Uiso 1 1 calc GR . . . .
H20C H -0.111011 0.415831 0.994211 0.059 Uiso 1 1 calc GR . . . .
C21 C 0.8762(6) 0.1233(6) 0.6990(4) 0.0251(14) Uani 1 1 d . . . . .
H21 H 0.892555 0.039884 0.732947 0.030 Uiso 1 1 calc R . . . .
C22 C 0.9982(7) 0.1350(7) 0.6215(5) 0.0366(17) Uani 1 1 d . . . . .
H22A H 1.007429 0.061939 0.589431 0.055 Uiso 1 1 calc GR . . . .
H22B H 1.080038 0.135451 0.639912 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.984157 0.215100 0.586240 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.8645(8) 0.2331(7) 0.7552(5) 0.0378(17) Uani 1 1 d . . . . .
H23A H 0.849008 0.316365 0.723491 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.947890 0.230060 0.772459 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.789195 0.221719 0.804881 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.7514(7) 0.0208(6) 0.5838(4) 0.0274(14) Uani 1 1 d . . . . .
H24 H 0.827972 0.055283 0.539166 0.033 Uiso 1 1 calc R . . . .
C25 C 0.6266(8) 0.0252(7) 0.5458(5) 0.0379(18) Uani 1 1 d . . . . .
H25A H 0.553812 -0.015993 0.587322 0.057 Uiso 1 1 calc GR . . . .
H25B H 0.653109 -0.020410 0.495720 0.057 Uiso 1 1 calc GR . . . .
H25C H 0.595641 0.114779 0.530779 0.057 Uiso 1 1 calc GR . . . .
C26 C 0.7944(8) -0.1194(6) 0.6145(5) 0.0386(18) Uani 1 1 d . . . . .
H26A H 0.872080 -0.121101 0.637468 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.818458 -0.171517 0.567521 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.719807 -0.154375 0.658089 0.058 Uiso 1 1 calc GR . . . .
C27 C 0.3258(7) 0.1161(6) 0.9979(4) 0.0238(13) Uani 1 1 d . . . . .
H27 H 0.369703 0.030028 1.014306 0.029 Uiso 1 1 calc R . . . .
C28 C 0.1868(7) 0.1323(6) 1.0613(4) 0.0339(16) Uani 1 1 d . . . . .
H28A H 0.142911 0.218257 1.049978 0.051 Uiso 1 1 calc GR . . . .
H28B H 0.198471 0.121301 1.118227 0.051 Uiso 1 1 calc GR . . . .
H28C H 0.130985 0.067546 1.055883 0.051 Uiso 1 1 calc GR . . . .
C29 C 0.4174(7) 0.2180(6) 1.0045(4) 0.0296(15) Uani 1 1 d . . . . .
H29A H 0.504644 0.205934 0.963777 0.044 Uiso 1 1 calc GR . . . .
H29B H 0.430496 0.207790 1.061037 0.044 Uiso 1 1 calc GR . . . .
H29C H 0.374685 0.304375 0.992730 0.044 Uiso 1 1 calc GR . . . .
C30 C 0.1832(7) 0.0135(5) 0.8918(4) 0.0245(14) Uani 1 1 d . . . . .
H30 H 0.097706 0.051454 0.928072 0.029 Uiso 1 1 calc R . . . .
C31 C 0.2171(8) -0.1251(6) 0.9321(5) 0.0389(18) Uani 1 1 d . . . . .
H31A H 0.308188 -0.157673 0.903295 0.058 Uiso 1 1 calc GR . . . .
H31B H 0.152747 -0.181570 0.926916 0.058 Uiso 1 1 calc GR . . . .
H31C H 0.211762 -0.122898 0.991390 0.058 Uiso 1 1 calc GR . . . .
C32 C 0.1628(7) 0.0108(6) 0.8029(5) 0.0330(16) Uani 1 1 d . . . . .
H32A H 0.147123 0.098928 0.777628 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.085232 -0.036013 0.807434 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.243371 -0.032188 0.767780 0.049 Uiso 1 1 calc GR . . . .


_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 P1 2.2703(16) . ?
Ir1 P2 2.2786(16) . ?
Ir1 C1 2.186(5) . ?
P1 C3 1.819(6) . ?
P1 C21 1.865(6) . ?
P1 C24 1.845(6) . ?
P2 C13 1.823(5) . ?
P2 C27 1.851(6) . ?
P2 C30 1.849(6) . ?
N1 C5 1.391(8) . ?
N1 C15 1.435(10) . ?
N1 C16 1.440(8) . ?
N2 C11 1.414(8) . ?
N2 C19 1.457(8) . ?
N2 C20 1.432(9) . ?
C1 C2 1.496(8) . ?
C1 C14 1.519(8) . ?
C2 C3 1.414(8) . ?
C2 C7 1.396(7) . ?
C3 C4 1.376(8) . ?
C4 C5 1.411(8) . ?
C5 C6 1.402(9) . ?
C6 C7 1.373(9) . ?
C7 C8 1.553(9) . ?
C8 C9 1.529(9) . ?
C8 C17 1.529(9) . ?
C8 C18 1.524(8) . ?
C9 C10 1.379(9) . ?
C9 C14 1.407(7) . ?
C10 C11 1.379(9) . ?
C11 C12 1.395(7) . ?
C12 C13 1.405(8) . ?
C13 C14 1.383(8) . ?
C21 C22 1.519(9) . ?
C21 C23 1.532(8) . ?
C24 C25 1.551(9) . ?
C24 C26 1.518(8) . ?
C27 C28 1.516(9) . ?
C27 C29 1.529(9) . ?
C30 C31 1.531(8) . ?
C30 C32 1.528(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ir1 P2 163.45(5) . . ?
C1 Ir1 P1 82.05(16) . . ?
C1 Ir1 P2 82.01(16) . . ?
C3 P1 Ir1 103.2(2) . . ?
C3 P1 C21 104.6(3) . . ?
C3 P1 C24 106.9(3) . . ?
C21 P1 Ir1 117.1(2) . . ?
C24 P1 Ir1 120.2(2) . . ?
C24 P1 C21 103.6(3) . . ?
C13 P2 Ir1 103.0(2) . . ?
C13 P2 C27 104.7(3) . . ?
C13 P2 C30 106.1(3) . . ?
C27 P2 Ir1 118.5(2) . . ?
C30 P2 Ir1 119.0(2) . . ?
C30 P2 C27 104.2(3) . . ?
C5 N1 C15 117.5(6) . . ?
C5 N1 C16 118.8(6) . . ?
C15 N1 C16 115.8(6) . . ?
C11 N2 C19 116.4(6) . . ?
C11 N2 C20 116.0(5) . . ?
C20 N2 C19 111.3(6) . . ?
C2 C1 Ir1 112.9(4) . . ?
C2 C1 C14 110.2(5) . . ?
C14 C1 Ir1 112.0(4) . . ?
C3 C2 C1 120.3(5) . . ?
C7 C2 C1 121.6(5) . . ?
C7 C2 C3 118.0(5) . . ?
C2 C3 P1 113.8(4) . . ?
C4 C3 P1 124.7(5) . . ?
C4 C3 C2 121.5(5) . . ?
C3 C4 C5 120.9(6) . . ?
N1 C5 C4 121.4(6) . . ?
N1 C5 C6 122.2(6) . . ?
C6 C5 C4 116.4(6) . . ?
C7 C6 C5 123.5(6) . . ?
C2 C7 C8 117.5(5) . . ?
C6 C7 C2 119.7(6) . . ?
C6 C7 C8 122.8(5) . . ?
C9 C8 C7 108.6(5) . . ?
C9 C8 C17 109.2(5) . . ?
C17 C8 C7 107.3(6) . . ?
C18 C8 C7 110.6(5) . . ?
C18 C8 C9 112.9(6) . . ?
C18 C8 C17 108.1(5) . . ?
C10 C9 C8 122.8(5) . . ?
C10 C9 C14 118.3(6) . . ?
C14 C9 C8 118.6(6) . . ?
C9 C10 C11 123.9(5) . . ?
C10 C11 N2 120.0(5) . . ?
C10 C11 C12 118.0(6) . . ?
C12 C11 N2 121.9(6) . . ?
C11 C12 C13 119.0(6) . . ?
C12 C13 P2 124.2(5) . . ?
C14 C13 P2 113.7(4) . . ?
C14 C13 C12 122.1(5) . . ?
C9 C14 C1 120.0(5) . . ?
C13 C14 C1 121.4(5) . . ?
C13 C14 C9 118.7(6) . . ?
C22 C21 P1 114.3(5) . . ?
C22 C21 C23 110.9(6) . . ?
C23 C21 P1 108.8(4) . . ?
C25 C24 P1 110.4(5) . . ?
C26 C24 P1 109.9(4) . . ?
C26 C24 C25 110.2(6) . . ?
C28 C27 P2 115.1(5) . . ?
C28 C27 C29 110.9(5) . . ?
C29 C27 P2 110.0(4) . . ?
C31 C30 P2 110.3(5) . . ?
C32 C30 P2 110.0(4) . . ?
C32 C30 C31 111.0(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ir-Ph
_database_code_depnum_ccdc_archive 'CCDC 2002788'
loop_
_audit_author_name
_audit_author_address
'Joel Smith'
;University of Calgary
Canada
;
_audit_update_record             
;
2020-05-09 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H55 Ir N2 P2'
_chemical_formula_sum            'C38 H55 Ir N2 P2'
_chemical_formula_weight         793.98

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

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

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.1805(7)
_cell_length_b                   22.3462(15)
_cell_length_c                   31.760(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7225.3(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.46

_exptl_crystal_description       plate
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.812
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5598
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67168
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.321
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6342
_reflns_number_gt                4860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v. 5.9.6 (Spasyuk, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+19.5697P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6342
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
C1 C 0.4579(4) 0.33339(19) 0.61899(13) 0.0176(10) Uani 1 1 d . . . . .
C2 C 0.5170(4) 0.2862(2) 0.59292(14) 0.0180(10) Uani 1 1 d . . . . .
C3 C 0.6300(4) 0.3013(2) 0.56985(15) 0.0197(11) Uani 1 1 d . . . . .
C4 C 0.6868(5) 0.2621(2) 0.54197(15) 0.0244(11) Uani 1 1 d . . . . .
H4 H 0.7595 0.2742 0.5264 0.029 Uiso 1 1 calc R U . . .
C5 C 0.6362(5) 0.2040(2) 0.53675(15) 0.0224(11) Uani 1 1 d . . . . .
C6 C 0.5258(5) 0.1887(2) 0.56100(15) 0.0233(11) Uani 1 1 d . . . . .
H6 H 0.4908 0.1504 0.5582 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4668(5) 0.2280(2) 0.58878(14) 0.0193(10) Uani 1 1 d . . . . .
C8 C 0.3527(5) 0.2060(2) 0.61591(15) 0.0230(11) Uani 1 1 d . . . . .
C9 C 0.2943(4) 0.2556(2) 0.64304(14) 0.0184(10) Uani 1 1 d . . . . .
C10 C 0.1941(5) 0.2406(2) 0.67100(15) 0.0239(11) Uani 1 1 d . . . . .
H10 H 0.1626 0.2015 0.6709 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1391(5) 0.2811(2) 0.69901(15) 0.0222(11) Uani 1 1 d . . . . .
C12 C 0.1812(5) 0.3412(2) 0.69601(15) 0.0218(11) Uani 1 1 d . . . . .
H12 H 0.1423 0.3701 0.7130 0.026 Uiso 1 1 calc R U . . .
C13 C 0.2789(4) 0.3577(2) 0.66826(14) 0.0185(10) Uani 1 1 d . . . . .
C14 C 0.3409(4) 0.3147(2) 0.64247(14) 0.0186(10) Uani 1 1 d . . . . .
C15 C 0.8126(6) 0.1789(3) 0.48805(19) 0.0472(17) Uani 1 1 d . . . . .
H15A H 0.7978 0.2139 0.4712 0.071 Uiso 1 1 calc R U . . .
H15B H 0.8378 0.1462 0.4702 0.071 Uiso 1 1 calc R U . . .
H15C H 0.8815 0.1868 0.5080 0.071 Uiso 1 1 calc R U . . .
C16 C 0.6643(6) 0.1012(2) 0.51508(18) 0.0375(14) Uani 1 1 d . . . . .
H16A H 0.6674 0.0907 0.5444 0.056 Uiso 1 1 calc R U . . .
H16B H 0.7277 0.0779 0.4999 0.056 Uiso 1 1 calc R U . . .
H16C H 0.5781 0.0932 0.5042 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4084(6) 0.1565(2) 0.64516(18) 0.0378(15) Uani 1 1 d . . . . .
H17A H 0.4756 0.1732 0.6628 0.057 Uiso 1 1 calc R U . . .
H17B H 0.4451 0.1249 0.6284 0.057 Uiso 1 1 calc R U . . .
H17C H 0.3391 0.1407 0.6624 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2432(5) 0.1797(3) 0.58809(18) 0.0417(16) Uani 1 1 d . . . . .
H18A H 0.1767 0.1622 0.6056 0.063 Uiso 1 1 calc R U . . .
H18B H 0.2795 0.1495 0.5700 0.063 Uiso 1 1 calc R U . . .
H18C H 0.2051 0.2109 0.5713 0.063 Uiso 1 1 calc R U . . .
C19 C 0.0609(6) 0.2827(3) 0.77132(17) 0.0444(16) Uani 1 1 d . . . . .
H19A H 0.1195 0.2548 0.7846 0.067 Uiso 1 1 calc R U . . .
H19B H -0.0221 0.2824 0.7857 0.067 Uiso 1 1 calc R U . . .
H19C H 0.0980 0.3221 0.7725 0.067 Uiso 1 1 calc R U . . .
C20 C -0.0156(6) 0.2062(3) 0.72453(19) 0.0451(16) Uani 1 1 d . . . . .
H20A H -0.0392 0.1984 0.6958 0.068 Uiso 1 1 calc R U . . .
H20B H -0.0926 0.2040 0.7419 0.068 Uiso 1 1 calc R U . . .
H20C H 0.0472 0.1770 0.7338 0.068 Uiso 1 1 calc R U . . .
C21 C 0.7505(5) 0.4061(2) 0.53328(15) 0.0264(12) Uani 1 1 d . . . . .
H21 H 0.7989 0.3752 0.5178 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6338(6) 0.4253(3) 0.50719(17) 0.0454(16) Uani 1 1 d . . . . .
H22A H 0.5832 0.4542 0.5226 0.068 Uiso 1 1 calc R U . . .
H22B H 0.5801 0.3912 0.5010 0.068 Uiso 1 1 calc R U . . .
H22C H 0.6641 0.4429 0.4814 0.068 Uiso 1 1 calc R U . . .
C23 C 0.8423(6) 0.4591(2) 0.54134(19) 0.0404(15) Uani 1 1 d . . . . .
H23A H 0.8673 0.4767 0.5150 0.061 Uiso 1 1 calc R U . . .
H23B H 0.9194 0.4454 0.5559 0.061 Uiso 1 1 calc R U . . .
H23C H 0.7979 0.4884 0.5583 0.061 Uiso 1 1 calc R U . . .
C24 C 0.8473(5) 0.3578(2) 0.61276(16) 0.0284(12) Uani 1 1 d . . . . .
H24 H 0.8879 0.3965 0.6194 0.034 Uiso 1 1 calc R U . . .
C25 C 0.8117(6) 0.3288(3) 0.65491(17) 0.0438(16) Uani 1 1 d . . . . .
H25A H 0.7768 0.2895 0.6500 0.066 Uiso 1 1 calc R U . . .
H25B H 0.7471 0.3529 0.6690 0.066 Uiso 1 1 calc R U . . .
H25C H 0.8890 0.3259 0.6721 0.066 Uiso 1 1 calc R U . . .
C26 C 0.9516(5) 0.3209(2) 0.58992(18) 0.0345(13) Uani 1 1 d . . . . .
H26A H 1.0313 0.3209 0.6061 0.052 Uiso 1 1 calc R U . . .
H26B H 0.9682 0.3382 0.5627 0.052 Uiso 1 1 calc R U . . .
H26C H 0.9209 0.2806 0.5866 0.052 Uiso 1 1 calc R U . . .
C27 C 0.2237(5) 0.4769(2) 0.63195(15) 0.0299(12) Uani 1 1 d . . . . .
H27 H 0.2592 0.5175 0.6302 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2112(6) 0.4555(3) 0.58743(17) 0.0423(15) Uani 1 1 d . . . . .
H28A H 0.1713 0.4166 0.5872 0.063 Uiso 1 1 calc R U . . .
H28B H 0.2967 0.4533 0.5748 0.063 Uiso 1 1 calc R U . . .
H28C H 0.1575 0.4830 0.5718 0.063 Uiso 1 1 calc R U . . .
C29 C 0.0903(5) 0.4830(2) 0.65334(17) 0.0308(12) Uani 1 1 d . . . . .
H29A H 0.0303 0.5028 0.6347 0.046 Uiso 1 1 calc R U . . .
H29B H 0.0996 0.5060 0.6787 0.046 Uiso 1 1 calc R U . . .
H29C H 0.0570 0.4440 0.6601 0.046 Uiso 1 1 calc R U . . .
C30 C 0.3438(5) 0.4672(2) 0.71338(16) 0.0294(12) Uani 1 1 d . . . . .
H30 H 0.2547 0.4633 0.7247 0.035 Uiso 1 1 calc R U . . .
C31 C 0.4377(6) 0.4342(3) 0.74275(17) 0.0433(16) Uani 1 1 d . . . . .
H31A H 0.5256 0.4371 0.7320 0.065 Uiso 1 1 calc R U . . .
H31B H 0.4125 0.3929 0.7445 0.065 Uiso 1 1 calc R U . . .
H31C H 0.4341 0.4520 0.7703 0.065 Uiso 1 1 calc R U . . .
C32 C 0.3786(6) 0.5338(2) 0.71173(19) 0.0448(16) Uani 1 1 d . . . . .
H32A H 0.3779 0.5500 0.7397 0.067 Uiso 1 1 calc R U . . .
H32B H 0.3153 0.5545 0.6947 0.067 Uiso 1 1 calc R U . . .
H32C H 0.4645 0.5386 0.6997 0.067 Uiso 1 1 calc R U . . .
C33 C 0.6107(4) 0.50187(19) 0.62788(16) 0.0223(11) Uani 1 1 d . . . . .
C34 C 0.5627(5) 0.5505(2) 0.60464(17) 0.0326(13) Uani 1 1 d . . . . .
H34 H 0.4933 0.5439 0.5862 0.039 Uiso 1 1 calc R U . . .
C35 C 0.6136(6) 0.6079(2) 0.60781(19) 0.0409(15) Uani 1 1 d . . . . .
H35 H 0.5791 0.6385 0.5913 0.049 Uiso 1 1 calc R U . . .
C36 C 0.7147(6) 0.6197(3) 0.6352(2) 0.0458(16) Uani 1 1 d . . . . .
H36 H 0.7479 0.6583 0.6378 0.055 Uiso 1 1 calc R U . . .
C37 C 0.7660(6) 0.5739(3) 0.6587(2) 0.0449(16) Uani 1 1 d . . . . .
H37 H 0.8349 0.5812 0.6773 0.054 Uiso 1 1 calc R U . . .
C38 C 0.7151(5) 0.5162(2) 0.65492(18) 0.0338(13) Uani 1 1 d . . . . .
H38 H 0.7520 0.4858 0.6711 0.041 Uiso 1 1 calc R U . . .
Ir1 Ir 0.53132(2) 0.41455(2) 0.62301(2) 0.02048(7) Uani 1 1 d . . . . .
N1 N 0.6939(4) 0.16372(18) 0.51025(13) 0.0311(11) Uani 1 1 d . . . . .
N2 N 0.0417(4) 0.26562(19) 0.72773(12) 0.0286(10) Uani 1 1 d . . . . .
P1 P 0.69467(12) 0.37445(5) 0.58355(4) 0.0199(3) Uani 1 1 d . . . . .
P2 P 0.34751(12) 0.43283(5) 0.66066(4) 0.0208(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C14 1.466(6) . ?
C1 C2 1.469(6) . ?
C1 Ir1 1.966(4) . ?
C2 C7 1.404(6) . ?
C2 C3 1.405(6) . ?
C3 C4 1.373(6) . ?
C3 P1 1.815(5) . ?
C4 C5 1.408(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.365(6) . ?
C5 C6 1.405(7) . ?
C6 C7 1.383(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.528(6) . ?
C8 C9 1.524(6) . ?
C8 C18 1.539(7) . ?
C8 C17 1.552(7) . ?
C9 C10 1.393(6) . ?
C9 C14 1.404(6) . ?
C10 C11 1.388(7) . ?
C10 H10 0.9300 . ?
C11 N2 1.391(6) . ?
C11 C12 1.413(6) . ?
C12 C13 1.379(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.413(6) . ?
C13 P2 1.834(5) . ?
C15 N1 1.440(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N1 1.438(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N2 1.449(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N2 1.454(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.511(7) . ?
C21 C23 1.531(7) . ?
C21 P1 1.836(5) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C26 1.527(7) . ?
C24 C25 1.531(7) . ?
C24 P1 1.848(5) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.498(7) . ?
C27 C29 1.525(7) . ?
C27 P2 1.841(5) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.525(7) . ?
C30 C32 1.530(7) . ?
C30 P2 1.843(5) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.401(7) . ?
C33 C38 1.403(7) . ?
C33 Ir1 2.118(4) . ?
C34 C35 1.387(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.371(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
Ir1 P2 2.2581(13) . ?
Ir1 P1 2.2670(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 C1 C2 114.5(4) . . ?
C14 C1 Ir1 122.6(3) . . ?
C2 C1 Ir1 122.9(3) . . ?
C7 C2 C3 118.1(4) . . ?
C7 C2 C1 124.6(4) . . ?
C3 C2 C1 117.3(4) . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 P1 125.1(4) . . ?
C2 C3 P1 112.8(3) . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C6 121.5(4) . . ?
N1 C5 C4 121.6(4) . . ?
C6 C5 C4 116.9(4) . . ?
C7 C6 C5 122.9(4) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C6 C7 C2 119.4(4) . . ?
C6 C7 C8 119.0(4) . . ?
C2 C7 C8 121.5(4) . . ?
C9 C8 C7 112.4(4) . . ?
C9 C8 C18 108.7(4) . . ?
C7 C8 C18 110.5(4) . . ?
C9 C8 C17 108.8(4) . . ?
C7 C8 C17 106.8(4) . . ?
C18 C8 C17 109.6(4) . . ?
C10 C9 C14 118.8(4) . . ?
C10 C9 C8 118.1(4) . . ?
C14 C9 C8 123.0(4) . . ?
C11 C10 C9 123.2(5) . . ?
C11 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C10 C11 N2 123.1(4) . . ?
C10 C11 C12 117.1(4) . . ?
N2 C11 C12 119.8(4) . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 P2 127.2(4) . . ?
C14 C13 P2 112.1(3) . . ?
C9 C14 C13 118.8(4) . . ?
C9 C14 C1 123.3(4) . . ?
C13 C14 C1 117.7(4) . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 110.5(4) . . ?
C22 C21 P1 110.1(4) . . ?
C23 C21 P1 110.0(4) . . ?
C22 C21 H21 108.7 . . ?
C23 C21 H21 108.7 . . ?
P1 C21 H21 108.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 110.6(4) . . ?
C26 C24 P1 117.0(4) . . ?
C25 C24 P1 109.0(3) . . ?
C26 C24 H24 106.5 . . ?
C25 C24 H24 106.5 . . ?
P1 C24 H24 106.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 111.9(5) . . ?
C28 C27 P2 110.8(4) . . ?
C29 C27 P2 115.9(4) . . ?
C28 C27 H27 105.8 . . ?
C29 C27 H27 105.8 . . ?
P2 C27 H27 105.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C32 110.2(5) . . ?
C31 C30 P2 110.0(4) . . ?
C32 C30 P2 111.7(4) . . ?
C31 C30 H30 108.3 . . ?
C32 C30 H30 108.3 . . ?
P2 C30 H30 108.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 114.2(4) . . ?
C34 C33 Ir1 122.9(4) . . ?
C38 C33 Ir1 123.0(4) . . ?
C35 C34 C33 123.3(5) . . ?
C35 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C36 C35 C34 120.3(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.1(5) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C36 C37 C38 120.1(6) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 123.1(5) . . ?
C37 C38 H38 118.4 . . ?
C33 C38 H38 118.4 . . ?
C1 Ir1 C33 179.52(19) . . ?
C1 Ir1 P2 83.46(14) . . ?
C33 Ir1 P2 96.37(13) . . ?
C1 Ir1 P1 83.01(14) . . ?
C33 Ir1 P1 97.16(13) . . ?
P2 Ir1 P1 166.46(4) . . ?
C5 N1 C16 119.0(4) . . ?
C5 N1 C15 120.5(4) . . ?
C16 N1 C15 117.2(4) . . ?
C11 N2 C19 117.7(4) . . ?
C11 N2 C20 117.9(4) . . ?
C19 N2 C20 111.1(4) . . ?
C3 P1 C21 104.5(2) . . ?
C3 P1 C24 104.1(2) . . ?
C21 P1 C24 104.7(2) . . ?
C3 P1 Ir1 102.85(16) . . ?
C21 P1 Ir1 123.74(16) . . ?
C24 P1 Ir1 114.77(17) . . ?
C13 P2 C27 107.1(2) . . ?
C13 P2 C30 104.7(2) . . ?
C27 P2 C30 102.3(2) . . ?
C13 P2 Ir1 102.71(15) . . ?
C27 P2 Ir1 113.69(17) . . ?
C30 P2 Ir1 124.99(18) . . ?

_refine_diff_density_max         1.013
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.104



