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

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

data_4_borate_Li
_database_code_depnum_ccdc_archive 'CCDC 2121282'
loop_
_audit_author_name
_audit_author_address
'Shuhei Kusumoto'
;Department of Chemistry and Biotechnology, Graduate School of Engineering, The University of Tokyo
Japan
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H33 B2 Li N2 O3'
_chemical_formula_weight         402.06

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 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                   10.3563(8)
_cell_length_b                   21.8893(14)
_cell_length_c                   10.3852(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.339(7)
_cell_angle_gamma                90
_cell_volume                     2308.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    93

_cell_measurement_reflns_used    6972

_cell_measurement_theta_min      1.8600

_cell_measurement_theta_max      26.3510


_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50

_exptl_crystal_size_mid          0.30

_exptl_crystal_size_min          0.10

_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.55859

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.72a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 5.8140

_diffrn_reflns_number            33618
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_av_R_equivalents  0.1452
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.861
_diffrn_reflns_theta_max         28.886
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5583
_reflns_number_gt                3565
_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       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 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)+(0.1596P)²+4.0367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5583
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.1169
_refine_ls_wR_factor_ref         0.3323
_refine_ls_wR_factor_gt          0.3008
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Li1 Li 0.4247(7) 0.5018(3) 0.3807(7) 0.0431(16) Uani 1 1 d . . . . .
C1 C 0.4777(4) 0.32593(17) 0.4853(4) 0.0374(9) Uani 1 1 d . . . . .
H1 H 0.547536 0.298058 0.467820 0.045 Uiso 1 1 calc R U . . .
H1A H 0.446178 0.312315 0.564667 0.045 Uiso 1 1 calc R U . . .
B1 B 0.5249(4) 0.3967(2) 0.4953(4) 0.0342(9) Uani 1 1 d . . . . .
B2 B 0.3630(4) 0.33287(18) 0.3638(4) 0.0339(9) Uani 1 1 d . . . . .
N1 N 0.5172(3) 0.41076(13) 0.3395(3) 0.0296(7) Uani 1 1 d . . . . .
N2 N 0.3896(3) 0.38381(13) 0.2845(3) 0.0311(7) Uani 1 1 d . . . . .
O1 O 0.4260(2) 0.44262(11) 0.5266(3) 0.0372(6) Uani 1 1 d . . . . .
O2 O 0.6480(3) 0.41697(12) 0.5784(2) 0.0380(6) Uani 1 1 d . . . . .
O3 O 0.2462(3) 0.30276(11) 0.3308(3) 0.0385(7) Uani 1 1 d . . . . .
C2 C 0.3157(5) 0.4222(2) 0.5812(5) 0.0614(13) Uani 1 1 d . . . . .
H2 H 0.316857 0.376505 0.580994 0.074 Uiso 1 1 calc R U . . .
C3 C 0.3342(6) 0.4419(2) 0.7173(5) 0.0664(14) Uani 1 1 d . . . . .
H3 H 0.407544 0.419191 0.770104 0.100 Uiso 1 1 calc R U . . .
H3A H 0.253600 0.434001 0.750679 0.100 Uiso 1 1 calc R U . . .
H3B H 0.353913 0.485691 0.722847 0.100 Uiso 1 1 calc R U . . .
C4 C 0.1876(5) 0.4420(3) 0.4997(7) 0.082(2) Uani 1 1 d . . . . .
H4 H 0.183614 0.486691 0.497189 0.123 Uiso 1 1 calc R U . . .
H4A H 0.115138 0.426078 0.538000 0.123 Uiso 1 1 calc R U . . .
H4B H 0.179886 0.426132 0.410202 0.123 Uiso 1 1 calc R U . . .
C5 C 0.7454(4) 0.3751(2) 0.6444(4) 0.0490(11) Uani 1 1 d . . . . .
H5 H 0.757415 0.341399 0.582877 0.059 Uiso 1 1 calc R U . . .
C6 C 0.8747(5) 0.4098(3) 0.6848(5) 0.0737(17) Uani 1 1 d . . . . .
H6 H 0.901824 0.426220 0.606367 0.111 Uiso 1 1 calc R U . . .
H6A H 0.942827 0.382055 0.730480 0.111 Uiso 1 1 calc R U . . .
H6B H 0.862687 0.443520 0.743442 0.111 Uiso 1 1 calc R U . . .
C7 C 0.7039(6) 0.3483(3) 0.7642(5) 0.0638(14) Uani 1 1 d . . . . .
H7 H 0.698362 0.380894 0.827545 0.096 Uiso 1 1 calc R U . . .
H7A H 0.768889 0.317891 0.804543 0.096 Uiso 1 1 calc R U . . .
H7B H 0.617638 0.328718 0.738080 0.096 Uiso 1 1 calc R U . . .
C8 C 0.2182(4) 0.24956(17) 0.4058(4) 0.0440(10) Uani 1 1 d . . . . .
H8 H 0.264627 0.257111 0.498302 0.053 Uiso 1 1 calc R U . . .
C9 C 0.0799(6) 0.2487(4) 0.4092(10) 0.119(3) Uani 1 1 d . . . . .
H9 H 0.057774 0.284775 0.456461 0.178 Uiso 1 1 calc R U . . .
H9A H 0.059215 0.211678 0.454101 0.178 Uiso 1 1 calc R U . . .
H9B H 0.028453 0.249158 0.319226 0.178 Uiso 1 1 calc R U . . .
C10 C 0.2818(8) 0.1943(3) 0.3615(7) 0.091(2) Uani 1 1 d . . . . .
H10 H 0.241753 0.185347 0.269944 0.136 Uiso 1 1 calc R U . . .
H10A H 0.269336 0.159444 0.416908 0.136 Uiso 1 1 calc R U . . .
H10B H 0.376219 0.201969 0.368649 0.136 Uiso 1 1 calc R U . . .
C11 C 0.3139(3) 0.41514(15) 0.1785(3) 0.0300(8) Uani 1 1 d . . . . .
C12 C 0.1823(4) 0.39869(17) 0.1306(4) 0.0351(8) Uani 1 1 d . . . . .
H12 H 0.144681 0.365670 0.169810 0.042 Uiso 1 1 calc R U . . .
C13 C 0.1072(4) 0.42992(18) 0.0273(4) 0.0372(9) Uani 1 1 d . . . . .
H13 H 0.018390 0.417989 -0.004303 0.045 Uiso 1 1 calc R U . . .
C14 C 0.1598(4) 0.47906(18) -0.0319(4) 0.0381(9) Uani 1 1 d . . . . .
H14 H 0.107536 0.500248 -0.103510 0.046 Uiso 1 1 calc R U . . .
C15 C 0.2885(4) 0.49619(17) 0.0153(4) 0.0341(8) Uani 1 1 d . . . . .
H15 H 0.324860 0.529826 -0.023099 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3659(4) 0.46438(16) 0.1195(3) 0.0315(8) Uani 1 1 d . . . . .
H16 H 0.454753 0.476348 0.150498 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6176(3) 0.38640(15) 0.2775(3) 0.0299(8) Uani 1 1 d . . . . .
C18 C 0.5904(4) 0.34706(16) 0.1690(4) 0.0348(8) Uani 1 1 d . . . . .
H18 H 0.502187 0.334937 0.135049 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6911(4) 0.32579(17) 0.1111(4) 0.0407(9) Uani 1 1 d . . . . .
H19 H 0.670818 0.299095 0.037812 0.049 Uiso 1 1 calc R U . . .
C20 C 0.8198(4) 0.34240(18) 0.1572(4) 0.0412(9) Uani 1 1 d . . . . .
H20 H 0.888219 0.327637 0.116619 0.049 Uiso 1 1 calc R U . . .
C21 C 0.8472(4) 0.38138(19) 0.2649(4) 0.0406(9) Uani 1 1 d . . . . .
H21 H 0.935710 0.393265 0.298292 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7490(4) 0.40292(17) 0.3236(4) 0.0345(8) Uani 1 1 d . . . . .
H22 H 0.770403 0.429547 0.396933 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O1 1.992(7) . ?
Li1 O2 2.009(7) 3_666 ?
Li1 O1 2.053(7) 3_666 ?
Li1 N1 2.288(7) . ?
Li1 B1 2.569(8) 3_666 ?
Li1 Li1 2.657(14) 3_666 ?
Li1 B1 2.702(8) . ?
Li1 C16 2.784(7) . ?
C1 B2 1.562(6) . ?
C1 B1 1.622(6) . ?
C1 H1 0.9900 . ?
C1 H1A 0.9900 . ?
B1 O2 1.461(5) . ?
B1 O1 1.515(5) . ?
B1 N1 1.634(5) . ?
B2 O3 1.360(5) . ?
B2 N2 1.444(5) . ?
N1 C17 1.429(5) . ?
N1 N2 1.457(4) . ?
N2 C11 1.399(4) . ?
O1 C2 1.442(5) . ?
O2 C5 1.433(5) . ?
O3 C8 1.461(5) . ?
C2 C3 1.454(7) . ?
C2 C4 1.491(8) . ?
C2 H2 1.0000 . ?
C3 H3 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C7 1.512(7) . ?
C5 C6 1.525(7) . ?
C5 H5 1.0000 . ?
C6 H6 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.440(7) . ?
C8 C10 1.492(8) . ?
C8 H8 1.0000 . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C16 1.399(5) . ?
C11 C12 1.403(5) . ?
C12 C13 1.377(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.398(5) . ?
C17 C18 1.402(5) . ?
C18 C19 1.383(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.369(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?

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
O1 Li1 O2 111.2(3) . 3_666 ?
O1 Li1 O1 97.9(3) . 3_666 ?
O2 Li1 O1 69.8(2) 3_666 3_666 ?
O1 Li1 N1 68.6(2) . . ?
O2 Li1 N1 177.2(4) 3_666 . ?
O1 Li1 N1 107.4(3) 3_666 . ?
O1 Li1 B1 102.2(3) . 3_666 ?
O2 Li1 B1 34.54(16) 3_666 3_666 ?
O1 Li1 B1 36.14(16) 3_666 3_666 ?
N1 Li1 B1 142.7(3) . 3_666 ?
O1 Li1 Li1 49.9(2) . 3_666 ?
O2 Li1 Li1 90.3(3) 3_666 3_666 ?
O1 Li1 Li1 47.9(2) 3_666 3_666 ?
N1 Li1 Li1 87.6(4) . 3_666 ?
B1 Li1 Li1 62.2(3) 3_666 3_666 ?
O1 Li1 B1 33.54(16) . . ?
O2 Li1 B1 142.0(3) 3_666 . ?
O1 Li1 B1 96.3(3) 3_666 . ?
N1 Li1 B1 37.07(16) . . ?
B1 Li1 B1 119.5(3) 3_666 . ?
Li1 Li1 B1 57.3(3) 3_666 . ?
O1 Li1 C16 121.2(3) . . ?
O2 Li1 C16 116.6(3) 3_666 . ?
O1 Li1 C16 129.2(3) 3_666 . ?
N1 Li1 C16 65.23(19) . . ?
B1 Li1 C16 136.6(3) 3_666 . ?
Li1 Li1 C16 151.2(4) 3_666 . ?
B1 Li1 C16 99.8(2) . . ?
B2 C1 B1 97.5(3) . . ?
B2 C1 H1 112.3 . . ?
B1 C1 H1 112.3 . . ?
B2 C1 H1A 112.3 . . ?
B1 C1 H1A 112.3 . . ?
H1 C1 H1A 109.9 . . ?
O2 B1 O1 102.8(3) . . ?
O2 B1 C1 123.0(3) . . ?
O1 B1 C1 116.1(3) . . ?
O2 B1 N1 113.3(3) . . ?
O1 B1 N1 100.6(3) . . ?
C1 B1 N1 99.2(3) . . ?
O2 B1 Li1 51.2(2) . 3_666 ?
O1 B1 Li1 53.0(2) . 3_666 ?
C1 B1 Li1 152.5(3) . 3_666 ?
N1 B1 Li1 107.4(3) . 3_666 ?
O2 B1 Li1 102.5(3) . . ?
O1 B1 Li1 46.6(2) . . ?
C1 B1 Li1 134.4(3) . . ?
N1 B1 Li1 57.6(2) . . ?
Li1 B1 Li1 60.5(3) 3_666 . ?
O3 B2 N2 119.4(3) . . ?
O3 B2 C1 130.8(4) . . ?
N2 B2 C1 109.6(3) . . ?
C17 N1 N2 110.9(3) . . ?
C17 N1 B1 118.6(3) . . ?
N2 N1 B1 100.1(3) . . ?
C17 N1 Li1 141.0(3) . . ?
N2 N1 Li1 92.6(3) . . ?
B1 N1 Li1 85.4(3) . . ?
C11 N2 B2 133.4(3) . . ?
C11 N2 N1 115.8(3) . . ?
B2 N2 N1 110.5(3) . . ?
C2 O1 B1 120.0(3) . . ?
C2 O1 Li1 127.8(4) . . ?
B1 O1 Li1 99.9(3) . . ?
C2 O1 Li1 125.5(3) . 3_666 ?
B1 O1 Li1 90.8(3) . 3_666 ?
Li1 O1 Li1 82.1(3) . 3_666 ?
C5 O2 B1 122.6(3) . . ?
C5 O2 Li1 136.3(3) . 3_666 ?
B1 O2 Li1 94.2(3) . 3_666 ?
B2 O3 C8 120.8(3) . . ?
O1 C2 C3 109.1(4) . . ?
O1 C2 C4 111.8(4) . . ?
C3 C2 C4 113.5(5) . . ?
O1 C2 H2 107.4 . . ?
C3 C2 H2 107.4 . . ?
C4 C2 H2 107.4 . . ?
C2 C3 H3 109.5 . . ?
C2 C3 H3A 109.5 . . ?
H3 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C4 H4 109.5 . . ?
C2 C4 H4A 109.5 . . ?
H4 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O2 C5 C7 110.8(4) . . ?
O2 C5 C6 108.1(4) . . ?
C7 C5 C6 110.1(4) . . ?
O2 C5 H5 109.3 . . ?
C7 C5 H5 109.3 . . ?
C6 C5 H5 109.3 . . ?
C5 C6 H6 109.5 . . ?
C5 C6 H6A 109.5 . . ?
H6 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C7 H7 109.5 . . ?
C5 C7 H7A 109.5 . . ?
H7 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C9 C8 O3 109.0(4) . . ?
C9 C8 C10 119.9(6) . . ?
O3 C8 C10 109.6(4) . . ?
C9 C8 H8 105.8 . . ?
O3 C8 H8 105.8 . . ?
C10 C8 H8 105.8 . . ?
C8 C9 H9 109.5 . . ?
C8 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C10 H10 109.5 . . ?
C8 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C16 C11 N2 121.2(3) . . ?
C16 C11 C12 118.2(3) . . ?
N2 C11 C12 120.5(3) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.7(3) . . ?
C15 C16 Li1 126.1(3) . . ?
C11 C16 Li1 80.2(2) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
Li1 C16 H16 65.0 . . ?
C22 C17 C18 117.5(3) . . ?
C22 C17 N1 119.6(3) . . ?
C18 C17 N1 122.8(3) . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 118.3(4) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C22 C21 C20 121.1(4) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C17 121.1(3) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B2 C1 B1 O2 -168.2(3) . . . . ?
B2 C1 B1 O1 64.2(4) . . . . ?
B2 C1 B1 N1 -42.5(3) . . . . ?
B2 C1 B1 Li1 123.5(7) . . . 3_666 ?
B2 C1 B1 Li1 10.5(5) . . . . ?
B1 C1 B2 O3 -147.9(4) . . . . ?
B1 C1 B2 N2 26.8(4) . . . . ?
O2 B1 N1 C17 57.2(4) . . . . ?
O1 B1 N1 C17 166.2(3) . . . . ?
C1 B1 N1 C17 -74.9(3) . . . . ?
Li1 B1 N1 C17 111.8(3) 3_666 . . . ?
Li1 B1 N1 C17 147.6(3) . . . . ?
O2 B1 N1 N2 177.8(3) . . . . ?
O1 B1 N1 N2 -73.2(3) . . . . ?
C1 B1 N1 N2 45.7(3) . . . . ?
Li1 B1 N1 N2 -127.6(3) 3_666 . . . ?
Li1 B1 N1 N2 -91.8(3) . . . . ?
O2 B1 N1 Li1 -90.4(3) . . . . ?
O1 B1 N1 Li1 18.6(3) . . . . ?
C1 B1 N1 Li1 137.5(3) . . . . ?
Li1 B1 N1 Li1 -35.8(4) 3_666 . . . ?
O3 B2 N2 C11 6.1(6) . . . . ?
C1 B2 N2 C11 -169.3(4) . . . . ?
O3 B2 N2 N1 177.9(3) . . . . ?
C1 B2 N2 N1 2.6(4) . . . . ?
C17 N1 N2 C11 -91.2(3) . . . . ?
B1 N1 N2 C11 142.8(3) . . . . ?
Li1 N1 N2 C11 57.0(3) . . . . ?
C17 N1 N2 B2 95.3(3) . . . . ?
B1 N1 N2 B2 -30.7(3) . . . . ?
Li1 N1 N2 B2 -116.4(3) . . . . ?
O2 B1 O1 C2 -119.7(4) . . . . ?
C1 B1 O1 C2 17.4(5) . . . . ?
N1 B1 O1 C2 123.3(4) . . . . ?
Li1 B1 O1 C2 -132.8(4) 3_666 . . . ?
Li1 B1 O1 C2 145.0(4) . . . . ?
O2 B1 O1 Li1 95.3(3) . . . . ?
C1 B1 O1 Li1 -127.6(4) . . . . ?
N1 B1 O1 Li1 -21.7(3) . . . . ?
Li1 B1 O1 Li1 82.2(3) 3_666 . . . ?
O2 B1 O1 Li1 13.1(3) . . . 3_666 ?
C1 B1 O1 Li1 150.2(4) . . . 3_666 ?
N1 B1 O1 Li1 -103.9(3) . . . 3_666 ?
Li1 B1 O1 Li1 -82.2(3) . . . 3_666 ?
O1 B1 O2 C5 141.7(3) . . . . ?
C1 B1 O2 C5 8.5(5) . . . . ?
N1 B1 O2 C5 -110.7(4) . . . . ?
Li1 B1 O2 C5 155.1(4) 3_666 . . . ?
Li1 B1 O2 C5 -170.5(3) . . . . ?
O1 B1 O2 Li1 -13.5(3) . . . 3_666 ?
C1 B1 O2 Li1 -146.6(4) . . . 3_666 ?
N1 B1 O2 Li1 94.2(3) . . . 3_666 ?
Li1 B1 O2 Li1 34.3(4) . . . 3_666 ?
N2 B2 O3 C8 177.6(3) . . . . ?
C1 B2 O3 C8 -8.2(6) . . . . ?
B1 O1 C2 C3 109.7(4) . . . . ?
Li1 O1 C2 C3 -115.9(5) . . . . ?
Li1 O1 C2 C3 -5.9(6) 3_666 . . . ?
B1 O1 C2 C4 -123.9(4) . . . . ?
Li1 O1 C2 C4 10.4(6) . . . . ?
Li1 O1 C2 C4 120.4(5) 3_666 . . . ?
B1 O2 C5 C7 -76.9(5) . . . . ?
Li1 O2 C5 C7 65.8(6) 3_666 . . . ?
B1 O2 C5 C6 162.5(4) . . . . ?
Li1 O2 C5 C6 -54.9(6) 3_666 . . . ?
B2 O3 C8 C9 145.9(6) . . . . ?
B2 O3 C8 C10 -81.0(5) . . . . ?
B2 N2 C11 C16 179.5(4) . . . . ?
N1 N2 C11 C16 8.0(5) . . . . ?
B2 N2 C11 C12 1.1(6) . . . . ?
N1 N2 C11 C12 -170.5(3) . . . . ?
C16 C11 C12 C13 0.7(5) . . . . ?
N2 C11 C12 C13 179.2(3) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C14 C15 C16 C11 -0.7(5) . . . . ?
C14 C15 C16 Li1 -101.5(4) . . . . ?
N2 C11 C16 C15 -178.6(3) . . . . ?
C12 C11 C16 C15 -0.1(5) . . . . ?
N2 C11 C16 Li1 -52.3(3) . . . . ?
C12 C11 C16 Li1 126.2(3) . . . . ?
N2 N1 C17 C22 -175.0(3) . . . . ?
B1 N1 C17 C22 -60.0(4) . . . . ?
Li1 N1 C17 C22 61.8(6) . . . . ?
N2 N1 C17 C18 6.5(4) . . . . ?
B1 N1 C17 C18 121.4(4) . . . . ?
Li1 N1 C17 C18 -116.8(5) . . . . ?
C22 C17 C18 C19 0.1(5) . . . . ?
N1 C17 C18 C19 178.7(3) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C21 C22 C17 0.1(6) . . . . ?
C18 C17 C22 C21 -0.1(5) . . . . ?
N1 C17 C22 C21 -178.7(3) . . . . ?

_refine_diff_density_max         1.365
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.093



_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  mirror
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_5_ligand
_database_code_depnum_ccdc_archive 'CCDC 2121283'
loop_
_audit_author_name
_audit_author_address
'Shuhei Kusumoto'
;Department of Chemistry and Biotechnology, Graduate School of Engineering, The University of Tokyo
Japan
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H52 B2 N2 P2'
_chemical_formula_weight         532.27

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

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

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

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

_cell_length_a                   11.163(6)
_cell_length_b                   12.733(7)
_cell_length_c                   14.239(8)
_cell_angle_alpha                102.894(2)
_cell_angle_beta                 106.128(6)
_cell_angle_gamma                112.723(5)
_cell_volume                     1664.0(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    93

_cell_measurement_reflns_used    4117

_cell_measurement_theta_min      2.5

_cell_measurement_theta_max      31.5


_exptl_crystal_description       Block

_exptl_crystal_colour            Colorless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   Multi-scan

_exptl_absorpt_correction_T_min  0.772

_exptl_absorpt_correction_T_max  1.000

_exptl_absorpt_process_details   ?

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku CrystalClear-SM Expert 2.0 r3
;

_diffrn_measurement_method       'profile data from ω-scans'

_diffrn_detector_area_resol_mean 28.6533

_diffrn_reflns_number            11025
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.511
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             5716
_reflns_number_gt                3761
_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       
;
Rigaku CrystalClear-SM Expert 2.0 r3
;
_computing_cell_refinement       
;
Rigaku CrystalClear-SM Expert 2.0 r3
;
_computing_data_reduction        
;
Rigaku CrystalClear-SM Expert 2.0 r3
;
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 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)+(0.0403P)²+2.8126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5716
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.1698
_refine_ls_wR_factor_gt          0.1401
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
C1 C 0.3736(4) 0.3381(3) 0.5149(3) 0.0197(9) Uani 1 1 d . . . . .
H1 H 0.318343 0.283718 0.544433 0.024 Uiso 1 1 calc R U . . .
H1A H 0.353461 0.407859 0.520570 0.024 Uiso 1 1 calc R U . . .
B1 B 0.3392(5) 0.2656(4) 0.3974(4) 0.0194(10) Uani 1 1 d . . . . .
N1 N 0.4674(3) 0.2747(3) 0.3922(2) 0.0162(7) Uani 1 1 d . . . . .
N2 N 0.5870(3) 0.3500(3) 0.4948(2) 0.0157(7) Uani 1 1 d . . . . .
B2 B 0.5385(5) 0.3844(4) 0.5727(4) 0.0198(10) Uani 1 1 d . . . . .
C2 C 0.1973(4) 0.2076(4) 0.2963(3) 0.0194(9) Uani 1 1 d . . . . .
H32 H 0.202075 0.150770 0.239155 0.023 Uiso 1 1 calc R U . . .
H33 H 0.191873 0.274160 0.273492 0.023 Uiso 1 1 calc R U . . .
P1 P 0.03128(11) 0.12284(10) 0.31176(8) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.6367(4) 0.4576(3) 0.6934(3) 0.0185(9) Uani 1 1 d . . . . .
H34 H 0.643522 0.539990 0.712833 0.022 Uiso 1 1 calc R U . . .
H35 H 0.733204 0.469223 0.704340 0.022 Uiso 1 1 calc R U . . .
P2 P 0.58025(11) 0.38719(9) 0.78526(8) 0.0189(3) Uani 1 1 d . . . . .
C4 C -0.1036(4) 0.1142(4) 0.1900(3) 0.0243(9) Uani 1 1 d . . . . .
C5 C -0.2534(4) 0.0185(4) 0.1704(3) 0.0309(10) Uani 1 1 d . . . . .
H5 H -0.324646 0.029447 0.121287 0.046 Uiso 1 1 calc R U . . .
H5A H -0.264474 0.029377 0.237214 0.046 Uiso 1 1 calc R U . . .
H5B H -0.266389 -0.064194 0.140090 0.046 Uiso 1 1 calc R U . . .
C6 C -0.0796(4) 0.0906(4) 0.0883(3) 0.0309(11) Uani 1 1 d . . . . .
H6 H -0.091382 0.007534 0.063317 0.046 Uiso 1 1 calc R U . . .
H6A H 0.016710 0.150546 0.101970 0.046 Uiso 1 1 calc R U . . .
H6B H -0.148839 0.098473 0.034433 0.046 Uiso 1 1 calc R U . . .
C7 C -0.0954(4) 0.2413(4) 0.2233(3) 0.0309(10) Uani 1 1 d . . . . .
H7 H -0.162681 0.245311 0.164860 0.046 Uiso 1 1 calc R U . . .
H7A H 0.001131 0.304870 0.241545 0.046 Uiso 1 1 calc R U . . .
H7B H -0.119343 0.254506 0.284542 0.046 Uiso 1 1 calc R U . . .
C8 C 0.0207(4) -0.0321(4) 0.2929(3) 0.0254(10) Uani 1 1 d . . . . .
C9 C -0.1030(5) -0.1099(4) 0.3188(4) 0.0427(13) Uani 1 1 d . . . . .
H9 H -0.193773 -0.129991 0.265028 0.064 Uiso 1 1 calc R U . . .
H9A H -0.092456 -0.062867 0.388010 0.064 Uiso 1 1 calc R U . . .
H9B H -0.100696 -0.185786 0.319863 0.064 Uiso 1 1 calc R U . . .
C10 C 0.0017(5) -0.1067(4) 0.1839(3) 0.0362(11) Uani 1 1 d . . . . .
H10 H 0.078430 -0.057940 0.166159 0.054 Uiso 1 1 calc R U . . .
H10A H -0.089964 -0.127256 0.130943 0.054 Uiso 1 1 calc R U . . .
H10B H 0.004710 -0.182326 0.184919 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1586(4) -0.0092(4) 0.3763(3) 0.0273(10) Uani 1 1 d . . . . .
H11 H 0.151083 -0.087649 0.378829 0.041 Uiso 1 1 calc R U . . .
H11A H 0.174537 0.043174 0.445310 0.041 Uiso 1 1 calc R U . . .
H11B H 0.238273 0.031679 0.358070 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7142(4) 0.5154(4) 0.9163(3) 0.0226(9) Uani 1 1 d . . . . .
C13 C 0.8708(5) 0.5685(5) 0.9349(4) 0.0491(14) Uani 1 1 d . . . . .
H13 H 0.927850 0.640794 1.000637 0.074 Uiso 1 1 calc R U . . .
H13A H 0.883824 0.592228 0.876077 0.074 Uiso 1 1 calc R U . . .
H13B H 0.901170 0.506578 0.939920 0.074 Uiso 1 1 calc R U . . .
C14 C 0.6925(7) 0.4754(5) 1.0056(4) 0.0662(19) Uani 1 1 d . . . . .
H14 H 0.742876 0.547372 1.071423 0.099 Uiso 1 1 calc R U . . .
H14A H 0.729804 0.418073 1.012876 0.099 Uiso 1 1 calc R U . . .
H14B H 0.590918 0.434800 0.990231 0.099 Uiso 1 1 calc R U . . .
C15 C 0.6750(5) 0.6187(4) 0.9197(4) 0.0393(12) Uani 1 1 d . . . . .
H15 H 0.574078 0.586476 0.906043 0.059 Uiso 1 1 calc R U . . .
H15A H 0.693243 0.650756 0.865750 0.059 Uiso 1 1 calc R U . . .
H15B H 0.732442 0.684719 0.989325 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6237(4) 0.2566(4) 0.7629(3) 0.0246(9) Uani 1 1 d . . . . .
C17 C 0.6061(6) 0.1993(4) 0.8463(4) 0.0430(13) Uani 1 1 d . . . . .
H17 H 0.597598 0.117311 0.822468 0.065 Uiso 1 1 calc R U . . .
H17A H 0.520382 0.192836 0.856087 0.065 Uiso 1 1 calc R U . . .
H17B H 0.689172 0.251276 0.913294 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5056(5) 0.1592(4) 0.6559(3) 0.0344(11) Uani 1 1 d . . . . .
H18 H 0.517776 0.188635 0.599506 0.052 Uiso 1 1 calc R U . . .
H18A H 0.412732 0.144226 0.656123 0.052 Uiso 1 1 calc R U . . .
H18B H 0.511145 0.082648 0.644092 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7673(5) 0.2831(4) 0.7597(4) 0.0367(11) Uani 1 1 d . . . . .
H19 H 0.842591 0.336124 0.830224 0.055 Uiso 1 1 calc R U . . .
H19A H 0.781907 0.324487 0.710360 0.055 Uiso 1 1 calc R U . . .
H19B H 0.769925 0.205856 0.736520 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5020(4) 0.2622(4) 0.3020(3) 0.0182(8) Uani 1 1 d . . . . .
C21 C 0.4320(4) 0.1478(4) 0.2221(3) 0.0195(9) Uani 1 1 d . . . . .
H21 H 0.365906 0.078702 0.228797 0.023 Uiso 1 1 calc R U . . .
C22 C 0.4595(4) 0.1349(4) 0.1313(3) 0.0276(10) Uani 1 1 d . . . . .
H22 H 0.410004 0.056997 0.075435 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5574(4) 0.2338(4) 0.1221(3) 0.0267(10) Uani 1 1 d . . . . .
H23 H 0.575078 0.224226 0.060000 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6302(4) 0.3473(4) 0.2032(3) 0.0244(9) Uani 1 1 d . . . . .
H24 H 0.699601 0.415287 0.197666 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6017(4) 0.3619(4) 0.2929(3) 0.0206(9) Uani 1 1 d . . . . .
H25 H 0.650479 0.440282 0.348156 0.025 Uiso 1 1 calc R U . . .
C26 C 0.7137(4) 0.3406(3) 0.5091(3) 0.0162(8) Uani 1 1 d . . . . .
C27 C 0.7077(4) 0.2279(4) 0.4674(3) 0.0203(9) Uani 1 1 d . . . . .
H27 H 0.618587 0.155876 0.427464 0.024 Uiso 1 1 calc R U . . .
C28 C 0.8327(4) 0.2218(4) 0.4845(3) 0.0252(10) Uani 1 1 d . . . . .
H28 H 0.829011 0.145176 0.455697 0.030 Uiso 1 1 calc R U . . .
C29 C 0.9634(5) 0.3264(4) 0.5435(3) 0.0299(10) Uani 1 1 d . . . . .
H29 H 1.048747 0.321336 0.555578 0.036 Uiso 1 1 calc R U . . .
C30 C 0.9686(4) 0.4379(4) 0.5844(3) 0.0265(10) Uani 1 1 d . . . . .
H30 H 1.057846 0.509305 0.626088 0.032 Uiso 1 1 calc R U . . .
C31 C 0.8442(4) 0.4466(4) 0.5650(3) 0.0201(9) Uani 1 1 d . . . . .
H31 H 0.848327 0.524244 0.589727 0.024 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 B1 1.574(6) . ?
C1 B2 1.586(6) . ?
C1 H1 0.9900 . ?
C1 H1A 0.9900 . ?
B1 N1 1.415(5) . ?
B1 C2 1.576(6) . ?
N1 C20 1.433(5) . ?
N1 N2 1.462(4) . ?
N2 B2 1.420(5) . ?
N2 C26 1.427(5) . ?
B2 C3 1.572(6) . ?
C2 P1 1.853(4) . ?
C2 H32 0.9900 . ?
C2 H33 0.9900 . ?
P1 C8 1.883(4) . ?
P1 C4 1.903(4) . ?
C3 P2 1.860(4) . ?
C3 H34 0.9900 . ?
C3 H35 0.9900 . ?
P2 C16 1.891(4) . ?
P2 C12 1.894(4) . ?
C4 C6 1.531(6) . ?
C4 C7 1.539(6) . ?
C4 C5 1.540(5) . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C11 1.532(6) . ?
C8 C10 1.536(6) . ?
C8 C9 1.553(6) . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C14 1.517(6) . ?
C12 C13 1.527(6) . ?
C12 C15 1.533(6) . ?
C13 H13 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C19 1.521(6) . ?
C16 C18 1.541(6) . ?
C16 C17 1.545(6) . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 H19 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C21 1.383(5) . ?
C20 C25 1.389(5) . ?
C21 C22 1.399(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.391(5) . ?
C26 C27 1.393(5) . ?
C27 C28 1.384(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?

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
B1 C1 B2 102.8(3) . . ?
B1 C1 H1 111.2 . . ?
B2 C1 H1 111.2 . . ?
B1 C1 H1A 111.2 . . ?
B2 C1 H1A 111.2 . . ?
H1 C1 H1A 109.1 . . ?
N1 B1 C1 107.8(3) . . ?
N1 B1 C2 122.6(4) . . ?
C1 B1 C2 129.0(4) . . ?
B1 N1 C20 128.0(3) . . ?
B1 N1 N2 111.2(3) . . ?
C20 N1 N2 116.3(3) . . ?
B2 N2 C26 128.1(3) . . ?
B2 N2 N1 110.3(3) . . ?
C26 N2 N1 117.2(3) . . ?
N2 B2 C3 124.2(4) . . ?
N2 B2 C1 107.6(3) . . ?
C3 B2 C1 128.2(4) . . ?
B1 C2 P1 115.9(3) . . ?
B1 C2 H32 108.3 . . ?
P1 C2 H32 108.3 . . ?
B1 C2 H33 108.3 . . ?
P1 C2 H33 108.3 . . ?
H32 C2 H33 107.4 . . ?
C2 P1 C8 102.05(18) . . ?
C2 P1 C4 99.95(18) . . ?
C8 P1 C4 110.08(18) . . ?
B2 C3 P2 116.5(3) . . ?
B2 C3 H34 108.2 . . ?
P2 C3 H34 108.2 . . ?
B2 C3 H35 108.2 . . ?
P2 C3 H35 108.2 . . ?
H34 C3 H35 107.3 . . ?
C3 P2 C16 101.83(18) . . ?
C3 P2 C12 100.29(18) . . ?
C16 P2 C12 110.27(19) . . ?
C6 C4 C7 108.5(3) . . ?
C6 C4 C5 110.1(3) . . ?
C7 C4 C5 107.5(3) . . ?
C6 C4 P1 117.6(3) . . ?
C7 C4 P1 103.6(3) . . ?
C5 C4 P1 109.0(3) . . ?
C4 C5 H5 109.5 . . ?
C4 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C6 H6 109.5 . . ?
C4 C6 H6A 109.5 . . ?
H6 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C7 H7 109.5 . . ?
C4 C7 H7A 109.5 . . ?
H7 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C11 C8 C10 109.1(3) . . ?
C11 C8 C9 107.0(4) . . ?
C10 C8 C9 108.8(4) . . ?
C11 C8 P1 106.2(3) . . ?
C10 C8 P1 116.8(3) . . ?
C9 C8 P1 108.6(3) . . ?
C8 C9 H9 109.5 . . ?
C8 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C10 H10 109.5 . . ?
C8 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C11 H11 109.5 . . ?
C8 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C14 C12 C13 109.8(4) . . ?
C14 C12 C15 106.9(4) . . ?
C13 C12 C15 107.8(4) . . ?
C14 C12 P2 109.7(3) . . ?
C13 C12 P2 117.3(3) . . ?
C15 C12 P2 104.8(3) . . ?
C12 C13 H13 109.5 . . ?
C12 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C14 H14 109.5 . . ?
C12 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C15 H15 109.5 . . ?
C12 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C19 C16 C18 108.9(4) . . ?
C19 C16 C17 109.0(4) . . ?
C18 C16 C17 106.5(4) . . ?
C19 C16 P2 118.0(3) . . ?
C18 C16 P2 104.5(3) . . ?
C17 C16 P2 109.2(3) . . ?
C16 C17 H17 109.5 . . ?
C16 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C18 H18 109.5 . . ?
C16 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C19 H19 109.5 . . ?
C16 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C21 C20 C25 119.9(4) . . ?
C21 C20 N1 118.5(3) . . ?
C25 C20 N1 121.6(3) . . ?
C20 C21 C22 119.3(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120.1(4) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C31 C26 C27 120.2(4) . . ?
C31 C26 N2 118.8(3) . . ?
C27 C26 N2 121.0(3) . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.6(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 119.3(4) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B2 C1 B1 N1 -1.5(4) . . . . ?
B2 C1 B1 C2 -173.1(4) . . . . ?
C1 B1 N1 C20 -156.8(3) . . . . ?
C2 B1 N1 C20 15.5(6) . . . . ?
C1 B1 N1 N2 -1.7(4) . . . . ?
C2 B1 N1 N2 170.5(3) . . . . ?
B1 N1 N2 B2 4.8(4) . . . . ?
C20 N1 N2 B2 163.0(3) . . . . ?
B1 N1 N2 C26 163.4(3) . . . . ?
C20 N1 N2 C26 -38.4(4) . . . . ?
C26 N2 B2 C3 19.8(6) . . . . ?
N1 N2 B2 C3 175.5(3) . . . . ?
C26 N2 B2 C1 -161.3(3) . . . . ?
N1 N2 B2 C1 -5.6(4) . . . . ?
B1 C1 B2 N2 4.3(4) . . . . ?
B1 C1 B2 C3 -176.8(4) . . . . ?
N1 B1 C2 P1 146.0(3) . . . . ?
C1 B1 C2 P1 -43.6(5) . . . . ?
B1 C2 P1 C8 -82.9(3) . . . . ?
B1 C2 P1 C4 163.9(3) . . . . ?
N2 B2 C3 P2 -125.8(4) . . . . ?
C1 B2 C3 P2 55.5(5) . . . . ?
B2 C3 P2 C16 73.5(3) . . . . ?
B2 C3 P2 C12 -173.0(3) . . . . ?
C2 P1 C8 C11 57.5(3) . . . . ?
C4 P1 C8 C11 163.0(3) . . . . ?
C2 P1 C8 C10 -64.4(3) . . . . ?
C4 P1 C8 C10 41.0(4) . . . . ?
C2 P1 C8 C9 172.2(3) . . . . ?
C4 P1 C8 C9 -82.3(3) . . . . ?
C3 P2 C12 C14 -177.3(4) . . . . ?
C16 P2 C12 C14 -70.5(4) . . . . ?
C3 P2 C12 C13 -51.2(4) . . . . ?
C16 P2 C12 C13 55.6(4) . . . . ?
C3 P2 C12 C15 68.2(3) . . . . ?
C16 P2 C12 C15 175.0(3) . . . . ?
C3 P2 C16 C19 45.7(3) . . . . ?
C12 P2 C16 C19 -60.0(4) . . . . ?
C3 P2 C16 C18 -75.4(3) . . . . ?
C12 P2 C16 C18 178.8(3) . . . . ?
C3 P2 C16 C17 171.0(3) . . . . ?
C12 P2 C16 C17 65.2(3) . . . . ?
B1 N1 C20 C21 -68.5(5) . . . . ?
N2 N1 C20 C21 137.6(3) . . . . ?
B1 N1 C20 C25 110.6(4) . . . . ?
N2 N1 C20 C25 -43.4(5) . . . . ?
C25 C20 C21 C22 -2.0(6) . . . . ?
N1 C20 C21 C22 177.1(3) . . . . ?
C20 C21 C22 C23 1.6(6) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C25 -1.6(6) . . . . ?
C21 C20 C25 C24 0.7(6) . . . . ?
N1 C20 C25 C24 -178.4(3) . . . . ?
C23 C24 C25 C20 1.1(6) . . . . ?
B2 N2 C26 C31 -65.3(5) . . . . ?
N1 N2 C26 C31 140.4(3) . . . . ?
B2 N2 C26 C27 115.1(4) . . . . ?
N1 N2 C26 C27 -39.1(5) . . . . ?
C31 C26 C27 C28 1.8(5) . . . . ?
N2 C26 C27 C28 -178.7(3) . . . . ?
C26 C27 C28 C29 0.5(6) . . . . ?
C27 C28 C29 C30 -0.7(6) . . . . ?
C28 C29 C30 C31 -1.5(6) . . . . ?
C27 C26 C31 C30 -3.9(5) . . . . ?
N2 C26 C31 C30 176.6(3) . . . . ?
C29 C30 C31 C26 3.7(6) . . . . ?

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.073



_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  Confocal
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_8_PCPIrCO
_database_code_depnum_ccdc_archive 'CCDC 2121286'
loop_
_audit_author_name
_audit_author_address
'Shuhei Kusumoto'
;Department of Chemistry and Biotechnology, Graduate School of Engineering, The University of Tokyo
Japan
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H51 B2 Ir N2 O P2'
_chemical_formula_weight         755.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   12.1072(2)
_cell_length_b                   18.3581(3)
_cell_length_c                   16.2005(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.723(2)
_cell_angle_gamma                90
_cell_volume                     3345.09(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    93

_cell_measurement_reflns_used    15733
_cell_measurement_theta_min      2.2220
_cell_measurement_theta_max      28.5530

_exptl_crystal_description       platelet

_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.114
_shelx_estimated_absorpt_T_min   0.493
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_T_min  0.57030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.72a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            25796
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.219
_diffrn_reflns_theta_max         28.632
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7678
_reflns_number_gt                6813
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 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)+(0.0236P)²+2.5059P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7678
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0516
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.50229(2) 0.42499(2) 0.72168(2) 0.01108(4) Uani 1 1 d . . . . .
C1 C 0.5375(2) 0.47105(13) 0.60967(16) 0.0141(5) Uani 1 1 d . . . . .
H51 H 0.475748 0.505357 0.571136 0.017 Uiso 1 1 calc R U . . .
B1 B 0.5586(3) 0.40335(17) 0.56374(19) 0.0162(6) Uani 1 1 d . . . . .
N1 N 0.68299(18) 0.39706(11) 0.57842(14) 0.0153(4) Uani 1 1 d . . . . .
N2 N 0.74445(18) 0.45956(11) 0.63030(14) 0.0149(4) Uani 1 1 d . . . . .
B2 B 0.6611(3) 0.50277(15) 0.65383(19) 0.0143(6) Uani 1 1 d . . . . .
C2 C 0.4537(2) 0.39393(14) 0.81024(17) 0.0165(5) Uani 1 1 d . . . . .
O1 O 0.41623(18) 0.37751(11) 0.86432(13) 0.0273(5) Uani 1 1 d . . . . .
P1 P 0.41688(5) 0.32927(3) 0.62271(4) 0.01299(13) Uani 1 1 d . . . . .
P2 P 0.61139(5) 0.52532(3) 0.79868(4) 0.01125(13) Uani 1 1 d . . . . .
C3 C 0.4560(2) 0.34463(14) 0.52396(16) 0.0165(5) Uani 1 1 d . . . . .
H1 H 0.485608 0.299655 0.505397 0.020 Uiso 1 1 calc R U . . .
H2 H 0.388155 0.364313 0.473301 0.020 Uiso 1 1 calc R U . . .
C4 C 0.6913(2) 0.56205(13) 0.73008(17) 0.0154(5) Uani 1 1 d . . . . .
H3 H 0.660866 0.610703 0.705886 0.018 Uiso 1 1 calc R U . . .
H4 H 0.777902 0.565178 0.764265 0.018 Uiso 1 1 calc R U . . .
C5 C 0.2495(2) 0.32672(14) 0.57659(18) 0.0197(6) Uani 1 1 d . . . . .
C6 C 0.2124(3) 0.40650(16) 0.5536(2) 0.0302(7) Uani 1 1 d . . . . .
H5 H 0.243225 0.423949 0.509084 0.045 Uiso 1 1 calc R U . . .
H6 H 0.244937 0.436402 0.607321 0.045 Uiso 1 1 calc R U . . .
H7 H 0.125498 0.410010 0.529702 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2002(3) 0.30135(18) 0.6458(2) 0.0328(7) Uani 1 1 d . . . . .
H8 H 0.114384 0.310338 0.623894 0.049 Uiso 1 1 calc R U . . .
H9 H 0.239191 0.328286 0.701269 0.049 Uiso 1 1 calc R U . . .
H10 H 0.215437 0.249123 0.656766 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1964(3) 0.28028(18) 0.4926(2) 0.0332(7) Uani 1 1 d . . . . .
H11 H 0.216973 0.229014 0.507344 0.050 Uiso 1 1 calc R U . . .
H12 H 0.228595 0.296331 0.448319 0.050 Uiso 1 1 calc R U . . .
H13 H 0.109773 0.285751 0.468454 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4858(2) 0.23853(13) 0.66710(17) 0.0173(5) Uani 1 1 d . . . . .
C10 C 0.4609(3) 0.21772(16) 0.7504(2) 0.0287(7) Uani 1 1 d . . . . .
H14 H 0.376324 0.206232 0.733584 0.043 Uiso 1 1 calc R U . . .
H15 H 0.481811 0.258604 0.792304 0.043 Uiso 1 1 calc R U . . .
H16 H 0.508654 0.175061 0.778553 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4452(3) 0.17640(15) 0.6002(2) 0.0301(7) Uani 1 1 d . . . . .
H17 H 0.490239 0.132252 0.626079 0.045 Uiso 1 1 calc R U . . .
H18 H 0.459151 0.189567 0.546248 0.045 Uiso 1 1 calc R U . . .
H19 H 0.360244 0.167439 0.585329 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6208(2) 0.24908(15) 0.69738(19) 0.0231(6) Uani 1 1 d . . . . .
H20 H 0.661193 0.203486 0.722828 0.035 Uiso 1 1 calc R U . . .
H21 H 0.646258 0.287627 0.742348 0.035 Uiso 1 1 calc R U . . .
H22 H 0.641134 0.262846 0.646290 0.035 Uiso 1 1 calc R U . . .
C13 C 0.5146(2) 0.60220(14) 0.80938(18) 0.0158(5) Uani 1 1 d . . . . .
C14 C 0.5767(3) 0.67631(15) 0.8297(2) 0.0291(7) Uani 1 1 d . . . . .
H23 H 0.606944 0.688609 0.783068 0.044 Uiso 1 1 calc R U . . .
H24 H 0.642996 0.674177 0.887190 0.044 Uiso 1 1 calc R U . . .
H25 H 0.519881 0.713613 0.831799 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4638(3) 0.58496(17) 0.8810(3) 0.0397(9) Uani 1 1 d . . . . .
H26 H 0.401125 0.620096 0.877115 0.059 Uiso 1 1 calc R U . . .
H27 H 0.527316 0.588154 0.939812 0.059 Uiso 1 1 calc R U . . .
H28 H 0.430515 0.535630 0.871817 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4126(3) 0.60722(18) 0.7197(2) 0.0373(8) Uani 1 1 d . . . . .
H29 H 0.370420 0.560541 0.706081 0.056 Uiso 1 1 calc R U . . .
H30 H 0.444193 0.618658 0.673594 0.056 Uiso 1 1 calc R U . . .
H31 H 0.357540 0.645682 0.721744 0.056 Uiso 1 1 calc R U . . .
C17 C 0.7337(2) 0.50318(14) 0.90769(16) 0.0165(5) Uani 1 1 d . . . . .
C18 C 0.8042(3) 0.56997(15) 0.9548(2) 0.0261(7) Uani 1 1 d . . . . .
H32 H 0.754482 0.600290 0.976948 0.039 Uiso 1 1 calc R U . . .
H33 H 0.828335 0.598201 0.912976 0.039 Uiso 1 1 calc R U . . .
H34 H 0.875055 0.554261 1.004808 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6860(3) 0.46369(19) 0.97009(19) 0.0332(7) Uani 1 1 d . . . . .
H35 H 0.751967 0.451885 1.025519 0.050 Uiso 1 1 calc R U . . .
H36 H 0.646305 0.418669 0.941886 0.050 Uiso 1 1 calc R U . . .
H37 H 0.628978 0.495084 0.983085 0.050 Uiso 1 1 calc R U . . .
C20 C 0.8187(3) 0.45096(18) 0.8861(2) 0.0313(7) Uani 1 1 d . . . . .
H38 H 0.859498 0.477218 0.852956 0.047 Uiso 1 1 calc R U . . .
H39 H 0.773196 0.410413 0.849993 0.047 Uiso 1 1 calc R U . . .
H40 H 0.877479 0.431979 0.941441 0.047 Uiso 1 1 calc R U . . .
C21 C 0.7371(2) 0.36302(14) 0.52462(16) 0.0159(5) Uani 1 1 d . . . . .
C22 C 0.7104(2) 0.29031(14) 0.49846(17) 0.0201(6) Uani 1 1 d . . . . .
H41 H 0.655136 0.264321 0.516321 0.024 Uiso 1 1 calc R U . . .
C23 C 0.7635(2) 0.25624(15) 0.44718(18) 0.0223(6) Uani 1 1 d . . . . .
H42 H 0.744227 0.206968 0.429947 0.027 Uiso 1 1 calc R U . . .
C24 C 0.8439(2) 0.29217(16) 0.42049(18) 0.0228(6) Uani 1 1 d . . . . .
H43 H 0.881401 0.267810 0.386133 0.027 Uiso 1 1 calc R U . . .
C25 C 0.8697(2) 0.36445(16) 0.44432(17) 0.0215(6) Uani 1 1 d . . . . .
H44 H 0.923898 0.390066 0.424927 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8172(2) 0.40002(15) 0.49638(17) 0.0175(5) Uani 1 1 d . . . . .
H45 H 0.835948 0.449518 0.512618 0.021 Uiso 1 1 calc R U . . .
C27 C 0.8664(2) 0.44920(15) 0.68305(17) 0.0168(5) Uani 1 1 d . . . . .
C28 C 0.9117(2) 0.38139(15) 0.71792(18) 0.0206(6) Uani 1 1 d . . . . .
H46 H 0.861178 0.339949 0.705186 0.025 Uiso 1 1 calc R U . . .
C29 C 1.0312(3) 0.37461(17) 0.77141(19) 0.0274(7) Uani 1 1 d . . . . .
H47 H 1.061646 0.328324 0.795380 0.033 Uiso 1 1 calc R U . . .
C30 C 1.1064(3) 0.43392(17) 0.7903(2) 0.0310(7) Uani 1 1 d . . . . .
H48 H 1.187812 0.428692 0.827290 0.037 Uiso 1 1 calc R U . . .
C31 C 1.0618(2) 0.50133(17) 0.7547(2) 0.0279(7) Uani 1 1 d . . . . .
H49 H 1.112954 0.542499 0.767327 0.033 Uiso 1 1 calc R U . . .
C32 C 0.9428(2) 0.50893(15) 0.70053(18) 0.0205(6) Uani 1 1 d . . . . .
H50 H 0.913276 0.555034 0.675331 0.025 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C2 1.831(3) . ?
Ir1 C1 2.182(2) . ?
Ir1 P2 2.3395(6) . ?
Ir1 P1 2.3455(6) . ?
C1 B2 1.516(4) . ?
C1 B1 1.518(4) . ?
C1 H51 1.0000 . ?
B1 N1 1.440(4) . ?
B1 C3 1.589(4) . ?
N1 C21 1.415(3) . ?
N1 N2 1.454(3) . ?
N2 C27 1.419(3) . ?
N2 B2 1.441(4) . ?
B2 C4 1.584(4) . ?
C2 O1 1.166(3) . ?
P1 C3 1.851(3) . ?
P1 C9 1.882(3) . ?
P1 C5 1.883(3) . ?
P2 C4 1.850(3) . ?
P2 C17 1.882(2) . ?
P2 C13 1.883(3) . ?
C3 H1 0.9900 . ?
C3 H2 0.9900 . ?
C4 H3 0.9900 . ?
C4 H4 0.9900 . ?
C5 C7 1.525(4) . ?
C5 C8 1.531(4) . ?
C5 C6 1.537(4) . ?
C6 H5 0.9800 . ?
C6 H6 0.9800 . ?
C6 H7 0.9800 . ?
C7 H8 0.9800 . ?
C7 H9 0.9800 . ?
C7 H10 0.9800 . ?
C8 H11 0.9800 . ?
C8 H12 0.9800 . ?
C8 H13 0.9800 . ?
C9 C11 1.524(4) . ?
C9 C12 1.535(4) . ?
C9 C10 1.536(4) . ?
C10 H14 0.9800 . ?
C10 H15 0.9800 . ?
C10 H16 0.9800 . ?
C11 H17 0.9800 . ?
C11 H18 0.9800 . ?
C11 H19 0.9800 . ?
C12 H20 0.9800 . ?
C12 H21 0.9800 . ?
C12 H22 0.9800 . ?
C13 C16 1.521(4) . ?
C13 C14 1.530(4) . ?
C13 C15 1.533(4) . ?
C14 H23 0.9800 . ?
C14 H24 0.9800 . ?
C14 H25 0.9800 . ?
C15 H26 0.9800 . ?
C15 H27 0.9800 . ?
C15 H28 0.9800 . ?
C16 H29 0.9800 . ?
C16 H30 0.9800 . ?
C16 H31 0.9800 . ?
C17 C19 1.521(4) . ?
C17 C18 1.527(4) . ?
C17 C20 1.539(4) . ?
C18 H32 0.9800 . ?
C18 H33 0.9800 . ?
C18 H34 0.9800 . ?
C19 H35 0.9800 . ?
C19 H36 0.9800 . ?
C19 H37 0.9800 . ?
C20 H38 0.9800 . ?
C20 H39 0.9800 . ?
C20 H40 0.9800 . ?
C21 C26 1.393(4) . ?
C21 C22 1.402(4) . ?
C22 C23 1.375(4) . ?
C22 H41 0.9500 . ?
C23 C24 1.371(4) . ?
C23 H42 0.9500 . ?
C24 C25 1.385(4) . ?
C24 H43 0.9500 . ?
C25 C26 1.393(4) . ?
C25 H44 0.9500 . ?
C26 H45 0.9500 . ?
C27 C28 1.393(4) . ?
C27 C32 1.394(4) . ?
C28 C29 1.390(4) . ?
C28 H46 0.9500 . ?
C29 C30 1.379(4) . ?
C29 H47 0.9500 . ?
C30 C31 1.388(4) . ?
C30 H48 0.9500 . ?
C31 C32 1.389(4) . ?
C31 H49 0.9500 . ?
C32 H50 0.9500 . ?

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
C2 Ir1 C1 172.00(10) . . ?
C2 Ir1 P2 96.26(8) . . ?
C1 Ir1 P2 83.85(7) . . ?
C2 Ir1 P1 96.55(8) . . ?
C1 Ir1 P1 83.93(7) . . ?
P2 Ir1 P1 166.76(2) . . ?
B2 C1 B1 103.3(2) . . ?
B2 C1 Ir1 102.66(16) . . ?
B1 C1 Ir1 102.15(16) . . ?
B2 C1 H51 115.6 . . ?
B1 C1 H51 115.6 . . ?
Ir1 C1 H51 115.6 . . ?
N1 B1 C1 109.9(2) . . ?
N1 B1 C3 128.7(2) . . ?
C1 B1 C3 120.4(2) . . ?
C21 N1 B1 128.9(2) . . ?
C21 N1 N2 116.76(19) . . ?
B1 N1 N2 108.2(2) . . ?
C27 N2 B2 126.1(2) . . ?
C27 N2 N1 116.0(2) . . ?
B2 N2 N1 109.19(19) . . ?
N2 B2 C1 109.2(2) . . ?
N2 B2 C4 127.1(2) . . ?
C1 B2 C4 122.3(2) . . ?
O1 C2 Ir1 175.3(2) . . ?
C3 P1 C9 104.24(12) . . ?
C3 P1 C5 104.06(12) . . ?
C9 P1 C5 112.91(12) . . ?
C3 P1 Ir1 106.71(8) . . ?
C9 P1 Ir1 112.39(8) . . ?
C5 P1 Ir1 115.30(9) . . ?
C4 P2 C17 103.77(12) . . ?
C4 P2 C13 105.30(12) . . ?
C17 P2 C13 112.08(12) . . ?
C4 P2 Ir1 106.51(8) . . ?
C17 P2 Ir1 115.04(8) . . ?
C13 P2 Ir1 113.03(8) . . ?
B1 C3 P1 99.46(17) . . ?
B1 C3 H1 111.9 . . ?
P1 C3 H1 111.9 . . ?
B1 C3 H2 111.9 . . ?
P1 C3 H2 111.9 . . ?
H1 C3 H2 109.6 . . ?
B2 C4 P2 101.39(16) . . ?
B2 C4 H3 111.5 . . ?
P2 C4 H3 111.5 . . ?
B2 C4 H4 111.5 . . ?
P2 C4 H4 111.5 . . ?
H3 C4 H4 109.3 . . ?
C7 C5 C8 109.5(2) . . ?
C7 C5 C6 108.1(2) . . ?
C8 C5 C6 109.1(2) . . ?
C7 C5 P1 111.86(19) . . ?
C8 C5 P1 113.75(19) . . ?
C6 C5 P1 104.33(18) . . ?
C5 C6 H5 109.5 . . ?
C5 C6 H6 109.5 . . ?
H5 C6 H6 109.5 . . ?
C5 C6 H7 109.5 . . ?
H5 C6 H7 109.5 . . ?
H6 C6 H7 109.5 . . ?
C5 C7 H8 109.5 . . ?
C5 C7 H9 109.5 . . ?
H8 C7 H9 109.5 . . ?
C5 C7 H10 109.5 . . ?
H8 C7 H10 109.5 . . ?
H9 C7 H10 109.5 . . ?
C5 C8 H11 109.5 . . ?
C5 C8 H12 109.5 . . ?
H11 C8 H12 109.5 . . ?
C5 C8 H13 109.5 . . ?
H11 C8 H13 109.5 . . ?
H12 C8 H13 109.5 . . ?
C11 C9 C12 110.3(2) . . ?
C11 C9 C10 108.8(2) . . ?
C12 C9 C10 106.4(2) . . ?
C11 C9 P1 114.21(19) . . ?
C12 C9 P1 106.23(17) . . ?
C10 C9 P1 110.63(18) . . ?
C9 C10 H14 109.5 . . ?
C9 C10 H15 109.5 . . ?
H14 C10 H15 109.5 . . ?
C9 C10 H16 109.5 . . ?
H14 C10 H16 109.5 . . ?
H15 C10 H16 109.5 . . ?
C9 C11 H17 109.5 . . ?
C9 C11 H18 109.5 . . ?
H17 C11 H18 109.5 . . ?
C9 C11 H19 109.5 . . ?
H17 C11 H19 109.5 . . ?
H18 C11 H19 109.5 . . ?
C9 C12 H20 109.5 . . ?
C9 C12 H21 109.5 . . ?
H20 C12 H21 109.5 . . ?
C9 C12 H22 109.5 . . ?
H20 C12 H22 109.5 . . ?
H21 C12 H22 109.5 . . ?
C16 C13 C14 108.2(2) . . ?
C16 C13 C15 108.9(3) . . ?
C14 C13 C15 108.9(2) . . ?
C16 C13 P2 105.68(19) . . ?
C14 C13 P2 114.39(18) . . ?
C15 C13 P2 110.64(19) . . ?
C13 C14 H23 109.5 . . ?
C13 C14 H24 109.5 . . ?
H23 C14 H24 109.5 . . ?
C13 C14 H25 109.5 . . ?
H23 C14 H25 109.5 . . ?
H24 C14 H25 109.5 . . ?
C13 C15 H26 109.5 . . ?
C13 C15 H27 109.5 . . ?
H26 C15 H27 109.5 . . ?
C13 C15 H28 109.5 . . ?
H26 C15 H28 109.5 . . ?
H27 C15 H28 109.5 . . ?
C13 C16 H29 109.5 . . ?
C13 C16 H30 109.5 . . ?
H29 C16 H30 109.5 . . ?
C13 C16 H31 109.5 . . ?
H29 C16 H31 109.5 . . ?
H30 C16 H31 109.5 . . ?
C19 C17 C18 109.3(2) . . ?
C19 C17 C20 107.7(2) . . ?
C18 C17 C20 108.5(2) . . ?
C19 C17 P2 111.50(18) . . ?
C18 C17 P2 113.33(18) . . ?
C20 C17 P2 106.32(18) . . ?
C17 C18 H32 109.5 . . ?
C17 C18 H33 109.5 . . ?
H32 C18 H33 109.5 . . ?
C17 C18 H34 109.5 . . ?
H32 C18 H34 109.5 . . ?
H33 C18 H34 109.5 . . ?
C17 C19 H35 109.5 . . ?
C17 C19 H36 109.5 . . ?
H35 C19 H36 109.5 . . ?
C17 C19 H37 109.5 . . ?
H35 C19 H37 109.5 . . ?
H36 C19 H37 109.5 . . ?
C17 C20 H38 109.5 . . ?
C17 C20 H39 109.5 . . ?
H38 C20 H39 109.5 . . ?
C17 C20 H40 109.5 . . ?
H38 C20 H40 109.5 . . ?
H39 C20 H40 109.5 . . ?
C26 C21 C22 118.4(2) . . ?
C26 C21 N1 121.6(2) . . ?
C22 C21 N1 120.0(2) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H41 119.7 . . ?
C21 C22 H41 119.7 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H42 119.4 . . ?
C22 C23 H42 119.4 . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 H43 120.5 . . ?
C25 C24 H43 120.5 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H44 119.6 . . ?
C26 C25 H44 119.6 . . ?
C21 C26 C25 120.0(3) . . ?
C21 C26 H45 120.0 . . ?
C25 C26 H45 120.0 . . ?
C28 C27 C32 119.2(2) . . ?
C28 C27 N2 122.0(2) . . ?
C32 C27 N2 118.7(2) . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H46 120.1 . . ?
C27 C28 H46 120.1 . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H47 119.4 . . ?
C28 C29 H47 119.4 . . ?
C29 C30 C31 119.3(3) . . ?
C29 C30 H48 120.4 . . ?
C31 C30 H48 120.4 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H49 119.8 . . ?
C32 C31 H49 119.8 . . ?
C31 C32 C27 120.3(3) . . ?
C31 C32 H50 119.9 . . ?
C27 C32 H50 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B2 C1 B1 N1 -1.0(3) . . . . ?
Ir1 C1 B1 N1 -107.4(2) . . . . ?
B2 C1 B1 C3 168.3(2) . . . . ?
Ir1 C1 B1 C3 62.0(3) . . . . ?
C1 B1 N1 C21 -152.7(2) . . . . ?
C3 B1 N1 C21 39.1(4) . . . . ?
C1 B1 N1 N2 -1.7(3) . . . . ?
C3 B1 N1 N2 -169.9(2) . . . . ?
C21 N1 N2 C27 -51.3(3) . . . . ?
B1 N1 N2 C27 153.7(2) . . . . ?
C21 N1 N2 B2 159.0(2) . . . . ?
B1 N1 N2 B2 3.9(3) . . . . ?
C27 N2 B2 C1 -150.5(2) . . . . ?
N1 N2 B2 C1 -4.7(3) . . . . ?
C27 N2 B2 C4 15.9(4) . . . . ?
N1 N2 B2 C4 161.7(2) . . . . ?
B1 C1 B2 N2 3.4(3) . . . . ?
Ir1 C1 B2 N2 109.39(19) . . . . ?
B1 C1 B2 C4 -163.7(2) . . . . ?
Ir1 C1 B2 C4 -57.8(3) . . . . ?
N1 B1 C3 P1 115.3(3) . . . . ?
C1 B1 C3 P1 -51.8(3) . . . . ?
C9 P1 C3 B1 -104.26(17) . . . . ?
C5 P1 C3 B1 137.21(17) . . . . ?
Ir1 P1 C3 B1 14.85(17) . . . . ?
N2 B2 C4 P2 -121.8(2) . . . . ?
C1 B2 C4 P2 43.0(3) . . . . ?
C17 P2 C4 B2 115.55(17) . . . . ?
C13 P2 C4 B2 -126.54(17) . . . . ?
Ir1 P2 C4 B2 -6.27(17) . . . . ?
C3 P1 C5 C7 170.1(2) . . . . ?
C9 P1 C5 C7 57.7(2) . . . . ?
Ir1 P1 C5 C7 -73.4(2) . . . . ?
C3 P1 C5 C8 45.4(2) . . . . ?
C9 P1 C5 C8 -67.0(2) . . . . ?
Ir1 P1 C5 C8 161.90(18) . . . . ?
C3 P1 C5 C6 -73.3(2) . . . . ?
C9 P1 C5 C6 174.26(19) . . . . ?
Ir1 P1 C5 C6 43.2(2) . . . . ?
C3 P1 C9 C11 -56.9(2) . . . . ?
C5 P1 C9 C11 55.4(2) . . . . ?
Ir1 P1 C9 C11 -172.04(18) . . . . ?
C3 P1 C9 C12 64.9(2) . . . . ?
C5 P1 C9 C12 177.19(17) . . . . ?
Ir1 P1 C9 C12 -50.29(19) . . . . ?
C3 P1 C9 C10 179.98(19) . . . . ?
C5 P1 C9 C10 -67.7(2) . . . . ?
Ir1 P1 C9 C10 64.8(2) . . . . ?
C4 P2 C13 C16 74.6(2) . . . . ?
C17 P2 C13 C16 -173.3(2) . . . . ?
Ir1 P2 C13 C16 -41.3(2) . . . . ?
C4 P2 C13 C14 -44.3(2) . . . . ?
C17 P2 C13 C14 67.8(2) . . . . ?
Ir1 P2 C13 C14 -160.19(18) . . . . ?
C4 P2 C13 C15 -167.7(2) . . . . ?
C17 P2 C13 C15 -55.5(2) . . . . ?
Ir1 P2 C13 C15 76.4(2) . . . . ?
C4 P2 C17 C19 -173.3(2) . . . . ?
C13 P2 C17 C19 73.6(2) . . . . ?
Ir1 P2 C17 C19 -57.4(2) . . . . ?
C4 P2 C17 C18 62.9(2) . . . . ?
C13 P2 C17 C18 -50.2(2) . . . . ?
Ir1 P2 C17 C18 178.83(17) . . . . ?
C4 P2 C17 C20 -56.2(2) . . . . ?
C13 P2 C17 C20 -169.27(19) . . . . ?
Ir1 P2 C17 C20 59.8(2) . . . . ?
B1 N1 C21 C26 126.1(3) . . . . ?
N2 N1 C21 C26 -22.9(3) . . . . ?
B1 N1 C21 C22 -53.9(4) . . . . ?
N2 N1 C21 C22 157.2(2) . . . . ?
C26 C21 C22 C23 0.9(4) . . . . ?
N1 C21 C22 C23 -179.1(2) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C22 C23 C24 C25 -1.3(4) . . . . ?
C23 C24 C25 C26 1.5(4) . . . . ?
C22 C21 C26 C25 -0.8(4) . . . . ?
N1 C21 C26 C25 179.2(2) . . . . ?
C24 C25 C26 C21 -0.4(4) . . . . ?
B2 N2 C27 C28 114.3(3) . . . . ?
N1 N2 C27 C28 -29.6(3) . . . . ?
B2 N2 C27 C32 -65.5(3) . . . . ?
N1 N2 C27 C32 150.6(2) . . . . ?
C32 C27 C28 C29 1.7(4) . . . . ?
N2 C27 C28 C29 -178.1(2) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
C30 C31 C32 C27 1.4(4) . . . . ?
C28 C27 C32 C31 -2.2(4) . . . . ?
N2 C27 C32 C31 177.6(3) . . . . ?

_refine_diff_density_max         1.271
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.102



_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_7_Ir_HClCO
_database_code_depnum_ccdc_archive 'CCDC 2121285'
loop_
_audit_author_name
_audit_author_address
'Shuhei Kusumoto'
;Department of Chemistry and Biotechnology, Graduate School of Engineering, The University of Tokyo
Japan
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H52 B2 Cl Ir N2 O P2'
_chemical_formula_weight         791.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   12.0281(3)
_cell_length_b                   19.0554(4)
_cell_length_c                   16.3403(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.042(3)
_cell_angle_gamma                90
_cell_volume                     3495.46(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    93

_cell_measurement_reflns_used    22188

_cell_measurement_theta_min      2.1180

_cell_measurement_theta_max      28.7920


_exptl_crystal_description       block

_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200

_exptl_crystal_size_mid          0.150

_exptl_crystal_size_min          0.050

_exptl_absorpt_coefficient_mu    4.015
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.54219

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.72a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 5.8140

_diffrn_reflns_number            32957
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         28.750
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8159
_reflns_number_gt                7369
_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       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 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)+(0.0465P)²+15.1331P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8159
_refine_ls_number_parameters     386
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.050
_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 0.53503(2) 0.40977(2) 0.72344(2) 0.01511(6) Uani 1 1 d D . . . .
P1 P 0.43382(9) 0.32272(5) 0.61826(6) 0.01405(18) Uani 1 1 d . . . . .
Cl1 Cl 0.46858(10) 0.36748(6) 0.84051(7) 0.0281(2) Uani 1 1 d . . . . .
O1 O 0.7708(3) 0.32676(19) 0.8053(2) 0.0351(8) Uani 1 1 d . . . . .
N1 N 0.7301(3) 0.38128(18) 0.5985(2) 0.0180(7) Uani 1 1 d . . . . .
N2 N 0.7848(3) 0.44337(17) 0.6482(2) 0.0180(7) Uani 1 1 d . . . . .
P2 P 0.61338(8) 0.51865(5) 0.79027(6) 0.01299(18) Uani 1 1 d . . . . .
C1 C 0.5731(3) 0.4545(2) 0.6132(2) 0.0156(7) Uani 1 1 d . . . . .
H1 H 0.511453 0.485857 0.572061 0.019 Uiso 1 1 calc R U . . .
C5 C 0.2747(4) 0.3467(3) 0.5519(3) 0.0265(9) Uani 1 1 d . . . . .
C3 C 0.5105(4) 0.3238(2) 0.5386(3) 0.0233(9) Uani 1 1 d . . . . .
H2 H 0.551755 0.278837 0.538621 0.028 Uiso 1 1 calc R U . . .
H3 H 0.454571 0.334003 0.478534 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2771(5) 0.4172(3) 0.5041(3) 0.0343(11) Uani 1 1 d . . . . .
H4 H 0.195946 0.429728 0.466140 0.051 Uiso 1 1 calc R U . . .
H5 H 0.327082 0.411864 0.468532 0.051 Uiso 1 1 calc R U . . .
H6 H 0.309882 0.454328 0.547652 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2137(4) 0.2927(3) 0.4802(3) 0.0290(10) Uani 1 1 d . . . . .
H7 H 0.203911 0.248434 0.507413 0.043 Uiso 1 1 calc R U . . .
H8 H 0.262772 0.284723 0.444448 0.043 Uiso 1 1 calc R U . . .
H9 H 0.135339 0.310384 0.442887 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7205(3) 0.5438(2) 0.7377(3) 0.0179(7) Uani 1 1 d . . . . .
H10 H 0.704255 0.591659 0.712632 0.022 Uiso 1 1 calc R U . . .
H11 H 0.803593 0.541412 0.779728 0.022 Uiso 1 1 calc R U . . .
C2 C 0.6857(4) 0.3575(2) 0.7740(3) 0.0228(8) Uani 1 1 d . . . . .
B1 B 0.6020(4) 0.3859(3) 0.5763(3) 0.0179(8) Uani 1 1 d . . . . .
B2 B 0.6959(4) 0.4861(2) 0.6630(3) 0.0166(8) Uani 1 1 d . . . . .
C13 C 0.4985(4) 0.5912(2) 0.7619(3) 0.0229(9) Uani 1 1 d . . . . .
C20 C 0.7891(4) 0.5830(2) 0.9401(3) 0.0293(10) Uani 1 1 d . . . . .
H12 H 0.829892 0.582132 1.003933 0.044 Uiso 1 1 calc R U . . .
H13 H 0.744547 0.627027 0.922956 0.044 Uiso 1 1 calc R U . . .
H14 H 0.847992 0.579711 0.911612 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2032(4) 0.3599(3) 0.6111(3) 0.0395(12) Uani 1 1 d . . . . .
H15 H 0.127051 0.381964 0.576995 0.059 Uiso 1 1 calc R U . . .
H16 H 0.248375 0.390941 0.659407 0.059 Uiso 1 1 calc R U . . .
H17 H 0.188349 0.315124 0.634943 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4400(5) 0.2281(2) 0.6548(3) 0.0333(11) Uani 1 1 d . . . . .
C10 C 0.3437(6) 0.2152(3) 0.6953(4) 0.0476(15) Uani 1 1 d . . . . .
H18 H 0.265020 0.213518 0.648602 0.071 Uiso 1 1 calc R U . . .
H19 H 0.345584 0.253357 0.736000 0.071 Uiso 1 1 calc R U . . .
H20 H 0.359431 0.170471 0.727078 0.071 Uiso 1 1 calc R U . . .
C11 C 0.4227(5) 0.1746(2) 0.5822(3) 0.0378(12) Uani 1 1 d . . . . .
H21 H 0.485409 0.180526 0.557569 0.057 Uiso 1 1 calc R U . . .
H22 H 0.344686 0.181711 0.535969 0.057 Uiso 1 1 calc R U . . .
H23 H 0.426954 0.127165 0.606203 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5607(6) 0.2151(3) 0.7249(3) 0.0494(16) Uani 1 1 d . . . . .
H24 H 0.570276 0.164830 0.738258 0.074 Uiso 1 1 calc R U . . .
H25 H 0.566732 0.241192 0.778014 0.074 Uiso 1 1 calc R U . . .
H26 H 0.623294 0.230828 0.703880 0.074 Uiso 1 1 calc R U . . .
C14 C 0.5488(4) 0.6621(2) 0.8023(3) 0.0293(10) Uani 1 1 d . . . . .
H27 H 0.486813 0.698127 0.781308 0.044 Uiso 1 1 calc R U . . .
H28 H 0.616369 0.674749 0.785112 0.044 Uiso 1 1 calc R U . . .
H29 H 0.575533 0.658968 0.866330 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3915(5) 0.5714(3) 0.7872(4) 0.0382(12) Uani 1 1 d . . . . .
H30 H 0.415486 0.571657 0.851249 0.057 Uiso 1 1 calc R U . . .
H31 H 0.363409 0.524493 0.764776 0.057 Uiso 1 1 calc R U . . .
H32 H 0.327297 0.605534 0.761908 0.057 Uiso 1 1 calc R U . . .
C16 C 0.4501(4) 0.6009(2) 0.6612(3) 0.0323(11) Uani 1 1 d . . . . .
H33 H 0.393199 0.639859 0.645225 0.048 Uiso 1 1 calc R U . . .
H34 H 0.410205 0.557710 0.633047 0.048 Uiso 1 1 calc R U . . .
H35 H 0.516369 0.611188 0.641537 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7031(5) 0.5210(2) 0.9119(3) 0.0306(10) Uani 1 1 d . . . . .
C18 C 0.6184(6) 0.5228(3) 0.9647(3) 0.0490(16) Uani 1 1 d . . . . .
H36 H 0.557185 0.486551 0.942385 0.074 Uiso 1 1 calc R U . . .
H37 H 0.580284 0.569013 0.958101 0.074 Uiso 1 1 calc R U . . .
H38 H 0.664285 0.514098 1.026780 0.074 Uiso 1 1 calc R U . . .
C19 C 0.7759(6) 0.4550(3) 0.9354(4) 0.0519(17) Uani 1 1 d . . . . .
H39 H 0.822602 0.450044 0.897454 0.078 Uiso 1 1 calc R U . . .
H40 H 0.722783 0.414511 0.927393 0.078 Uiso 1 1 calc R U . . .
H41 H 0.829749 0.457393 0.996782 0.078 Uiso 1 1 calc R U . . .
C21 C 0.7853(3) 0.3524(2) 0.5422(2) 0.0171(7) Uani 1 1 d . . . . .
C22 C 0.7769(4) 0.2806(2) 0.5256(3) 0.0227(8) Uani 1 1 d . . . . .
H42 H 0.738116 0.251168 0.554012 0.027 Uiso 1 1 calc R U . . .
C23 C 0.8250(4) 0.2519(2) 0.4675(3) 0.0265(9) Uani 1 1 d . . . . .
H43 H 0.817590 0.202952 0.455451 0.032 Uiso 1 1 calc R U . . .
C24 C 0.8834(4) 0.2937(3) 0.4272(3) 0.0262(9) Uani 1 1 d . . . . .
H44 H 0.916634 0.273808 0.387843 0.031 Uiso 1 1 calc R U . . .
C25 C 0.8933(4) 0.3652(2) 0.4445(3) 0.0234(8) Uani 1 1 d . . . . .
H45 H 0.933321 0.394135 0.416571 0.028 Uiso 1 1 calc R U . . .
C26 C 0.8455(3) 0.3950(2) 0.5021(3) 0.0184(8) Uani 1 1 d . . . . .
H46 H 0.853707 0.443926 0.514185 0.022 Uiso 1 1 calc R U . . .
C27 C 0.9083(4) 0.4381(2) 0.6988(3) 0.0193(8) Uani 1 1 d . . . . .
C28 C 0.9643(4) 0.3741(2) 0.7288(3) 0.0241(9) Uani 1 1 d . . . . .
H47 H 0.919434 0.331870 0.715304 0.029 Uiso 1 1 calc R U . . .
C29 C 1.0853(4) 0.3717(3) 0.7784(3) 0.0308(10) Uani 1 1 d . . . . .
H48 H 1.122602 0.327894 0.798985 0.037 Uiso 1 1 calc R U . . .
C30 C 1.1521(4) 0.4331(3) 0.7981(3) 0.0312(10) Uani 1 1 d . . . . .
H49 H 1.234942 0.431339 0.831644 0.037 Uiso 1 1 calc R U . . .
C31 C 1.0971(4) 0.4965(3) 0.7686(3) 0.0287(10) Uani 1 1 d . . . . .
H50 H 1.142220 0.538590 0.782948 0.034 Uiso 1 1 calc R U . . .
C32 C 0.9756(4) 0.4995(2) 0.7177(3) 0.0231(8) Uani 1 1 d . . . . .
H51 H 0.939105 0.543348 0.696196 0.028 Uiso 1 1 calc R U . . .
H52 H 0.420(4) 0.445(4) 0.692(5) 0.09(3) Uiso 1 1 d 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 C2 1.971(4) . ?
Ir1 C1 2.185(4) . ?
Ir1 P2 2.3762(9) . ?
Ir1 P1 2.3843(9) . ?
Ir1 Cl1 2.4588(10) . ?
Ir1 H52 1.45(2) . ?
P1 C3 1.845(4) . ?
P1 C5 1.886(4) . ?
P1 C9 1.892(5) . ?
O1 C2 1.129(5) . ?
N1 C21 1.424(5) . ?
N1 N2 1.451(4) . ?
N1 B1 1.453(5) . ?
N2 C27 1.421(5) . ?
N2 B2 1.432(6) . ?
P2 C4 1.850(4) . ?
P2 C13 1.892(4) . ?
P2 C17 1.892(4) . ?
C1 B2 1.531(6) . ?
C1 B1 1.531(6) . ?
C1 H1 1.0000 . ?
C5 C6 1.529(6) . ?
C5 C7 1.535(6) . ?
C5 C8 1.559(7) . ?
C3 B1 1.583(6) . ?
C3 H2 0.9900 . ?
C3 H3 0.9900 . ?
C8 H4 0.9800 . ?
C8 H5 0.9800 . ?
C8 H6 0.9800 . ?
C7 H7 0.9800 . ?
C7 H8 0.9800 . ?
C7 H9 0.9800 . ?
C4 B2 1.590(6) . ?
C4 H10 0.9900 . ?
C4 H11 0.9900 . ?
C13 C14 1.530(6) . ?
C13 C15 1.533(7) . ?
C13 C16 1.547(7) . ?
C20 C17 1.528(6) . ?
C20 H12 0.9800 . ?
C20 H13 0.9800 . ?
C20 H14 0.9800 . ?
C6 H15 0.9800 . ?
C6 H16 0.9800 . ?
C6 H17 0.9800 . ?
C9 C12 1.513(7) . ?
C9 C11 1.521(6) . ?
C9 C10 1.547(8) . ?
C10 H18 0.9800 . ?
C10 H19 0.9800 . ?
C10 H20 0.9800 . ?
C11 H21 0.9800 . ?
C11 H22 0.9800 . ?
C11 H23 0.9800 . ?
C12 H24 0.9800 . ?
C12 H25 0.9800 . ?
C12 H26 0.9800 . ?
C14 H27 0.9800 . ?
C14 H28 0.9800 . ?
C14 H29 0.9800 . ?
C15 H30 0.9800 . ?
C15 H31 0.9800 . ?
C15 H32 0.9800 . ?
C16 H33 0.9800 . ?
C16 H34 0.9800 . ?
C16 H35 0.9800 . ?
C17 C19 1.502(7) . ?
C17 C18 1.553(8) . ?
C18 H36 0.9800 . ?
C18 H37 0.9800 . ?
C18 H38 0.9800 . ?
C19 H39 0.9800 . ?
C19 H40 0.9800 . ?
C19 H41 0.9800 . ?
C21 C22 1.392(6) . ?
C21 C26 1.398(6) . ?
C22 C23 1.390(6) . ?
C22 H42 0.9500 . ?
C23 C24 1.376(7) . ?
C23 H43 0.9500 . ?
C24 C25 1.388(6) . ?
C24 H44 0.9500 . ?
C25 C26 1.388(6) . ?
C25 H45 0.9500 . ?
C26 H46 0.9500 . ?
C27 C32 1.393(6) . ?
C27 C28 1.395(6) . ?
C28 C29 1.389(6) . ?
C28 H47 0.9500 . ?
C29 C30 1.389(7) . ?
C29 H48 0.9500 . ?
C30 C31 1.379(7) . ?
C30 H49 0.9500 . ?
C31 C32 1.399(6) . ?
C31 H50 0.9500 . ?
C32 H51 0.9500 . ?

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
C2 Ir1 C1 96.27(17) . . ?
C2 Ir1 P2 95.49(13) . . ?
C1 Ir1 P2 82.65(10) . . ?
C2 Ir1 P1 96.02(13) . . ?
C1 Ir1 P1 83.17(10) . . ?
P2 Ir1 P1 162.62(3) . . ?
C2 Ir1 Cl1 90.88(13) . . ?
C1 Ir1 Cl1 172.84(11) . . ?
P2 Ir1 Cl1 96.59(3) . . ?
P1 Ir1 Cl1 96.22(3) . . ?
C2 Ir1 H52 175(3) . . ?
C1 Ir1 H52 89(3) . . ?
P2 Ir1 H52 86(3) . . ?
P1 Ir1 H52 84(3) . . ?
Cl1 Ir1 H52 84(3) . . ?
C3 P1 C5 104.6(2) . . ?
C3 P1 C9 105.1(2) . . ?
C5 P1 C9 109.2(2) . . ?
C3 P1 Ir1 104.22(13) . . ?
C5 P1 Ir1 113.31(15) . . ?
C9 P1 Ir1 118.92(15) . . ?
C21 N1 N2 116.9(3) . . ?
C21 N1 B1 124.1(3) . . ?
N2 N1 B1 108.5(3) . . ?
C27 N2 B2 129.0(3) . . ?
C27 N2 N1 115.9(3) . . ?
B2 N2 N1 110.0(3) . . ?
C4 P2 C13 105.44(19) . . ?
C4 P2 C17 104.6(2) . . ?
C13 P2 C17 109.3(2) . . ?
C4 P2 Ir1 103.90(13) . . ?
C13 P2 Ir1 113.04(14) . . ?
C17 P2 Ir1 119.11(15) . . ?
B2 C1 B1 103.5(3) . . ?
B2 C1 Ir1 99.4(2) . . ?
B1 C1 Ir1 97.8(2) . . ?
B2 C1 H1 117.6 . . ?
B1 C1 H1 117.6 . . ?
Ir1 C1 H1 117.6 . . ?
C6 C5 C7 111.7(4) . . ?
C6 C5 C8 107.0(4) . . ?
C7 C5 C8 106.6(4) . . ?
C6 C5 P1 111.2(3) . . ?
C7 C5 P1 112.6(3) . . ?
C8 C5 P1 107.4(3) . . ?
B1 C3 P1 100.8(3) . . ?
B1 C3 H2 111.6 . . ?
P1 C3 H2 111.6 . . ?
B1 C3 H3 111.6 . . ?
P1 C3 H3 111.6 . . ?
H2 C3 H3 109.4 . . ?
C5 C8 H4 109.5 . . ?
C5 C8 H5 109.5 . . ?
H4 C8 H5 109.5 . . ?
C5 C8 H6 109.5 . . ?
H4 C8 H6 109.5 . . ?
H5 C8 H6 109.5 . . ?
C5 C7 H7 109.5 . . ?
C5 C7 H8 109.5 . . ?
H7 C7 H8 109.5 . . ?
C5 C7 H9 109.5 . . ?
H7 C7 H9 109.5 . . ?
H8 C7 H9 109.5 . . ?
B2 C4 P2 102.1(3) . . ?
B2 C4 H10 111.4 . . ?
P2 C4 H10 111.4 . . ?
B2 C4 H11 111.4 . . ?
P2 C4 H11 111.4 . . ?
H10 C4 H11 109.2 . . ?
O1 C2 Ir1 177.5(4) . . ?
N1 B1 C1 108.9(3) . . ?
N1 B1 C3 125.4(4) . . ?
C1 B1 C3 124.5(4) . . ?
N2 B2 C1 108.8(3) . . ?
N2 B2 C4 125.4(4) . . ?
C1 B2 C4 123.9(3) . . ?
C14 C13 C15 109.9(4) . . ?
C14 C13 C16 107.1(4) . . ?
C15 C13 C16 106.6(4) . . ?
C14 C13 P2 113.5(3) . . ?
C15 C13 P2 111.3(3) . . ?
C16 C13 P2 108.1(3) . . ?
C17 C20 H12 109.5 . . ?
C17 C20 H13 109.5 . . ?
H12 C20 H13 109.5 . . ?
C17 C20 H14 109.5 . . ?
H12 C20 H14 109.5 . . ?
H13 C20 H14 109.5 . . ?
C5 C6 H15 109.5 . . ?
C5 C6 H16 109.5 . . ?
H15 C6 H16 109.5 . . ?
C5 C6 H17 109.5 . . ?
H15 C6 H17 109.5 . . ?
H16 C6 H17 109.5 . . ?
C12 C9 C11 107.8(5) . . ?
C12 C9 C10 108.2(5) . . ?
C11 C9 C10 108.3(4) . . ?
C12 C9 P1 108.3(4) . . ?
C11 C9 P1 114.5(3) . . ?
C10 C9 P1 109.7(4) . . ?
C9 C10 H18 109.5 . . ?
C9 C10 H19 109.5 . . ?
H18 C10 H19 109.5 . . ?
C9 C10 H20 109.5 . . ?
H18 C10 H20 109.5 . . ?
H19 C10 H20 109.5 . . ?
C9 C11 H21 109.5 . . ?
C9 C11 H22 109.5 . . ?
H21 C11 H22 109.5 . . ?
C9 C11 H23 109.5 . . ?
H21 C11 H23 109.5 . . ?
H22 C11 H23 109.5 . . ?
C9 C12 H24 109.5 . . ?
C9 C12 H25 109.5 . . ?
H24 C12 H25 109.5 . . ?
C9 C12 H26 109.5 . . ?
H24 C12 H26 109.5 . . ?
H25 C12 H26 109.5 . . ?
C13 C14 H27 109.5 . . ?
C13 C14 H28 109.5 . . ?
H27 C14 H28 109.5 . . ?
C13 C14 H29 109.5 . . ?
H27 C14 H29 109.5 . . ?
H28 C14 H29 109.5 . . ?
C13 C15 H30 109.5 . . ?
C13 C15 H31 109.5 . . ?
H30 C15 H31 109.5 . . ?
C13 C15 H32 109.5 . . ?
H30 C15 H32 109.5 . . ?
H31 C15 H32 109.5 . . ?
C13 C16 H33 109.5 . . ?
C13 C16 H34 109.5 . . ?
H33 C16 H34 109.5 . . ?
C13 C16 H35 109.5 . . ?
H33 C16 H35 109.5 . . ?
H34 C16 H35 109.5 . . ?
C19 C17 C20 107.5(4) . . ?
C19 C17 C18 108.4(5) . . ?
C20 C17 C18 108.9(4) . . ?
C19 C17 P2 108.0(3) . . ?
C20 C17 P2 113.9(3) . . ?
C18 C17 P2 110.1(3) . . ?
C17 C18 H36 109.5 . . ?
C17 C18 H37 109.5 . . ?
H36 C18 H37 109.5 . . ?
C17 C18 H38 109.5 . . ?
H36 C18 H38 109.5 . . ?
H37 C18 H38 109.5 . . ?
C17 C19 H39 109.5 . . ?
C17 C19 H40 109.5 . . ?
H39 C19 H40 109.5 . . ?
C17 C19 H41 109.5 . . ?
H39 C19 H41 109.5 . . ?
H40 C19 H41 109.5 . . ?
C22 C21 C26 119.6(4) . . ?
C22 C21 N1 119.2(4) . . ?
C26 C21 N1 121.3(4) . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H42 120.0 . . ?
C21 C22 H42 120.0 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H43 119.7 . . ?
C22 C23 H43 119.7 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H44 120.2 . . ?
C25 C24 H44 120.2 . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H45 119.5 . . ?
C24 C25 H45 119.5 . . ?
C25 C26 C21 119.4(4) . . ?
C25 C26 H46 120.3 . . ?
C21 C26 H46 120.3 . . ?
C32 C27 C28 119.2(4) . . ?
C32 C27 N2 118.2(4) . . ?
C28 C27 N2 122.6(4) . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H47 119.8 . . ?
C27 C28 H47 119.8 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H48 119.8 . . ?
C28 C29 H48 119.8 . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 H49 120.3 . . ?
C29 C30 H49 120.3 . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 H50 119.6 . . ?
C32 C31 H50 119.6 . . ?
C27 C32 C31 119.8(4) . . ?
C27 C32 H51 120.1 . . ?
C31 C32 H51 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 N1 N2 C27 -53.1(5) . . . . ?
B1 N1 N2 C27 160.6(3) . . . . ?
C21 N1 N2 B2 149.7(3) . . . . ?
B1 N1 N2 B2 3.3(4) . . . . ?
C3 P1 C5 C6 -170.8(4) . . . . ?
C9 P1 C5 C6 77.2(4) . . . . ?
Ir1 P1 C5 C6 -57.9(4) . . . . ?
C3 P1 C5 C7 63.0(4) . . . . ?
C9 P1 C5 C7 -49.0(4) . . . . ?
Ir1 P1 C5 C7 175.9(3) . . . . ?
C3 P1 C5 C8 -54.0(3) . . . . ?
C9 P1 C5 C8 -166.1(3) . . . . ?
Ir1 P1 C5 C8 58.8(3) . . . . ?
C5 P1 C3 B1 115.9(3) . . . . ?
C9 P1 C3 B1 -129.1(3) . . . . ?
Ir1 P1 C3 B1 -3.3(3) . . . . ?
C13 P2 C4 B2 -111.4(3) . . . . ?
C17 P2 C4 B2 133.4(3) . . . . ?
Ir1 P2 C4 B2 7.8(3) . . . . ?
C21 N1 B1 C1 -143.2(4) . . . . ?
N2 N1 B1 C1 0.2(4) . . . . ?
C21 N1 B1 C3 49.0(6) . . . . ?
N2 N1 B1 C3 -167.7(4) . . . . ?
B2 C1 B1 N1 -3.3(4) . . . . ?
Ir1 C1 B1 N1 -105.0(3) . . . . ?
B2 C1 B1 C3 164.7(4) . . . . ?
Ir1 C1 B1 C3 63.0(4) . . . . ?
P1 C3 B1 N1 125.7(4) . . . . ?
P1 C3 B1 C1 -40.3(5) . . . . ?
C27 N2 B2 C1 -158.9(4) . . . . ?
N1 N2 B2 C1 -5.5(4) . . . . ?
C27 N2 B2 C4 5.9(6) . . . . ?
N1 N2 B2 C4 159.2(4) . . . . ?
B1 C1 B2 N2 5.3(4) . . . . ?
Ir1 C1 B2 N2 105.8(3) . . . . ?
B1 C1 B2 C4 -159.7(4) . . . . ?
Ir1 C1 B2 C4 -59.2(4) . . . . ?
P2 C4 B2 N2 -128.5(4) . . . . ?
P2 C4 B2 C1 34.1(4) . . . . ?
C4 P2 C13 C14 -65.4(4) . . . . ?
C17 P2 C13 C14 46.6(4) . . . . ?
Ir1 P2 C13 C14 -178.2(3) . . . . ?
C4 P2 C13 C15 169.9(3) . . . . ?
C17 P2 C13 C15 -78.1(4) . . . . ?
Ir1 P2 C13 C15 57.1(4) . . . . ?
C4 P2 C13 C16 53.2(3) . . . . ?
C17 P2 C13 C16 165.2(3) . . . . ?
Ir1 P2 C13 C16 -59.6(3) . . . . ?
C3 P1 C9 C12 81.7(4) . . . . ?
C5 P1 C9 C12 -166.5(4) . . . . ?
Ir1 P1 C9 C12 -34.3(4) . . . . ?
C3 P1 C9 C11 -38.6(5) . . . . ?
C5 P1 C9 C11 73.2(5) . . . . ?
Ir1 P1 C9 C11 -154.6(3) . . . . ?
C3 P1 C9 C10 -160.5(3) . . . . ?
C5 P1 C9 C10 -48.7(4) . . . . ?
Ir1 P1 C9 C10 83.5(4) . . . . ?
C4 P2 C17 C19 -78.6(4) . . . . ?
C13 P2 C17 C19 168.9(4) . . . . ?
Ir1 P2 C17 C19 36.8(5) . . . . ?
C4 P2 C17 C20 40.7(4) . . . . ?
C13 P2 C17 C20 -71.8(4) . . . . ?
Ir1 P2 C17 C20 156.1(3) . . . . ?
C4 P2 C17 C18 163.3(4) . . . . ?
C13 P2 C17 C18 50.7(4) . . . . ?
Ir1 P2 C17 C18 -81.3(4) . . . . ?
N2 N1 C21 C22 150.3(4) . . . . ?
B1 N1 C21 C22 -69.1(5) . . . . ?
N2 N1 C21 C26 -31.0(5) . . . . ?
B1 N1 C21 C26 109.7(5) . . . . ?
C26 C21 C22 C23 -1.9(6) . . . . ?
N1 C21 C22 C23 176.8(4) . . . . ?
C21 C22 C23 C24 1.3(6) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C24 C25 C26 C21 -0.9(6) . . . . ?
C22 C21 C26 C25 1.7(6) . . . . ?
N1 C21 C26 C25 -177.0(4) . . . . ?
B2 N2 C27 C32 -53.8(6) . . . . ?
N1 N2 C27 C32 154.1(3) . . . . ?
B2 N2 C27 C28 127.1(4) . . . . ?
N1 N2 C27 C28 -25.0(5) . . . . ?
C32 C27 C28 C29 1.2(6) . . . . ?
N2 C27 C28 C29 -179.8(4) . . . . ?
C27 C28 C29 C30 -0.5(7) . . . . ?
C28 C29 C30 C31 0.5(7) . . . . ?
C29 C30 C31 C32 -1.2(7) . . . . ?
C28 C27 C32 C31 -1.9(6) . . . . ?
N2 C27 C32 C31 179.0(4) . . . . ?
C30 C31 C32 C27 2.0(6) . . . . ?

_refine_diff_density_max         4.332
_refine_diff_density_min         -2.978
_refine_diff_density_rms         0.146



_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  mirror
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_6b_IrHCl_Sublimation
_database_code_depnum_ccdc_archive 'CCDC 2121284'
loop_
_audit_author_name
_audit_author_address
'Shuhei Kusumoto'
;Department of Chemistry and Biotechnology, Graduate School of Engineering, The University of Tokyo
Japan
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H52 B2 Cl Ir N2 P2'
_chemical_formula_weight         763.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   12.1553(3)
_cell_length_b                   18.4045(4)
_cell_length_c                   15.9578(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.724(3)
_cell_angle_gamma                90
_cell_volume                     3316.41(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    93

_cell_measurement_reflns_used    19034

_cell_measurement_theta_min      2.6080

_cell_measurement_theta_max      28.8010


_exptl_crystal_description       block

_exptl_crystal_colour            red

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2

_exptl_crystal_size_mid          0.2

_exptl_crystal_size_min          0.1

_exptl_absorpt_coefficient_mu    4.226
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.60855

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.72a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 5.8140

_diffrn_reflns_number            28485
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.605
_diffrn_reflns_theta_max         28.753
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7754
_reflns_number_gt                6951
_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       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 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)+(0.0232P)²+3.0513P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7754
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_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 0.50921(2) 0.42391(2) 0.72330(2) 0.00976(3) Uani 1 1 d . . . . .
Cl1 Cl 0.42633(6) 0.39200(4) 0.83441(4) 0.02177(13) Uani 1 1 d . . . . .
P1 P 0.42022(5) 0.32736(3) 0.62495(4) 0.01120(12) Uani 1 1 d . . . . .
P2 P 0.61572(5) 0.52480(3) 0.80133(4) 0.01053(12) Uani 1 1 d . . . . .
C1 C 0.5326(2) 0.47044(12) 0.60775(15) 0.0123(5) Uani 1 1 d . . . . .
H1 H 0.468858 0.504187 0.570321 0.015 Uiso 1 1 calc R U . . .
B1 B 0.5534(2) 0.40281(15) 0.55985(18) 0.0128(5) Uani 1 1 d . . . . .
N1 N 0.67699(17) 0.39808(10) 0.57215(13) 0.0126(4) Uani 1 1 d . . . . .
N2 N 0.73862(17) 0.46031(10) 0.62497(13) 0.0124(4) Uani 1 1 d . . . . .
B2 B 0.6570(2) 0.50299(14) 0.65052(18) 0.0125(5) Uani 1 1 d . . . . .
C2 C 0.2534(2) 0.32517(13) 0.58194(17) 0.0172(5) Uani 1 1 d . . . . .
C3 C 0.2173(2) 0.40579(15) 0.5707(2) 0.0254(6) Uani 1 1 d . . . . .
H3 H 0.249551 0.430125 0.629442 0.038 Uiso 1 1 calc R U . . .
H3A H 0.130700 0.409604 0.546699 0.038 Uiso 1 1 calc R U . . .
H3B H 0.248531 0.428991 0.528880 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2068(2) 0.29119(16) 0.6500(2) 0.0256(6) Uani 1 1 d . . . . .
H4 H 0.220519 0.238622 0.652740 0.038 Uiso 1 1 calc R U . . .
H4A H 0.121755 0.300750 0.631113 0.038 Uiso 1 1 calc R U . . .
H4B H 0.248425 0.312474 0.709723 0.038 Uiso 1 1 calc R U . . .
C5 C 0.1958(2) 0.28668(16) 0.49072(19) 0.0251(6) Uani 1 1 d . . . . .
H5 H 0.221931 0.309846 0.445967 0.038 Uiso 1 1 calc R U . . .
H5A H 0.109465 0.290191 0.470915 0.038 Uiso 1 1 calc R U . . .
H5B H 0.219326 0.235419 0.497055 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4874(2) 0.23586(13) 0.66646(16) 0.0157(5) Uani 1 1 d . . . . .
C7 C 0.4705(3) 0.21593(15) 0.75430(19) 0.0236(6) Uani 1 1 d . . . . .
H7 H 0.492863 0.257377 0.795760 0.035 Uiso 1 1 calc R U . . .
H7A H 0.520582 0.174127 0.782274 0.035 Uiso 1 1 calc R U . . .
H7B H 0.387327 0.203556 0.740965 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4377(3) 0.17484(14) 0.59783(19) 0.0245(6) Uani 1 1 d . . . . .
H8 H 0.353078 0.168696 0.585806 0.037 Uiso 1 1 calc R U . . .
H8A H 0.479563 0.129476 0.622060 0.037 Uiso 1 1 calc R U . . .
H8B H 0.448416 0.187238 0.541632 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6219(2) 0.24246(14) 0.69053(18) 0.0196(5) Uani 1 1 d . . . . .
H9 H 0.637171 0.260340 0.638025 0.029 Uiso 1 1 calc R U . . .
H9A H 0.658879 0.194698 0.708096 0.029 Uiso 1 1 calc R U . . .
H9B H 0.655140 0.276546 0.740796 0.029 Uiso 1 1 calc R U . . .
C10 C 0.5166(2) 0.60011(13) 0.81237(17) 0.0143(5) Uani 1 1 d . . . . .
C11 C 0.4773(3) 0.58665(14) 0.8917(2) 0.0239(6) Uani 1 1 d . . . . .
H11 H 0.449958 0.536368 0.889783 0.036 Uiso 1 1 calc R U . . .
H11A H 0.412658 0.619935 0.887716 0.036 Uiso 1 1 calc R U . . .
H11B H 0.544250 0.595008 0.948482 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4070(2) 0.59646(15) 0.72427(19) 0.0250(6) Uani 1 1 d . . . . .
H12 H 0.431548 0.601835 0.672631 0.037 Uiso 1 1 calc R U . . .
H12A H 0.352164 0.635720 0.723561 0.037 Uiso 1 1 calc R U . . .
H12B H 0.367419 0.549504 0.720545 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5701(2) 0.67667(14) 0.82000(19) 0.0225(6) Uani 1 1 d . . . . .
H13 H 0.643823 0.679007 0.873119 0.034 Uiso 1 1 calc R U . . .
H13A H 0.513854 0.712472 0.826018 0.034 Uiso 1 1 calc R U . . .
H13B H 0.586905 0.687301 0.765729 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7408(2) 0.50608(13) 0.91155(16) 0.0141(5) Uani 1 1 d . . . . .
C15 C 0.6961(2) 0.46481(15) 0.97598(17) 0.0221(6) Uani 1 1 d . . . . .
H15 H 0.637703 0.494592 0.989251 0.033 Uiso 1 1 calc R U . . .
H15A H 0.762794 0.454259 1.032147 0.033 Uiso 1 1 calc R U . . .
H15B H 0.659160 0.419157 0.947789 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8316(2) 0.45796(15) 0.89206(18) 0.0223(6) Uani 1 1 d . . . . .
H16 H 0.792435 0.413880 0.860542 0.034 Uiso 1 1 calc R U . . .
H16A H 0.894829 0.444598 0.949011 0.034 Uiso 1 1 calc R U . . .
H16B H 0.865416 0.484664 0.854181 0.034 Uiso 1 1 calc R U . . .
C17 C 0.8031(2) 0.57584(14) 0.95777(18) 0.0213(6) Uani 1 1 d . . . . .
H17 H 0.827299 0.604088 0.915448 0.032 Uiso 1 1 calc R U . . .
H17A H 0.873092 0.563256 1.010756 0.032 Uiso 1 1 calc R U . . .
H17B H 0.748571 0.604767 0.976635 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4524(2) 0.34434(13) 0.52198(16) 0.0144(5) Uani 1 1 d . . . . .
H18 H 0.480842 0.299993 0.501226 0.017 Uiso 1 1 calc R U . . .
H18A H 0.382663 0.363996 0.472325 0.017 Uiso 1 1 calc R U . . .
C19 C 0.6895(2) 0.56211(12) 0.72766(16) 0.0129(5) Uani 1 1 d . . . . .
H19 H 0.657458 0.610426 0.703501 0.015 Uiso 1 1 calc R U . . .
H19A H 0.776275 0.565855 0.760069 0.015 Uiso 1 1 calc R U . . .
C20 C 0.7318(2) 0.36263(13) 0.51891(15) 0.0133(5) Uani 1 1 d . . . . .
C21 C 0.7029(2) 0.29022(13) 0.49183(16) 0.0163(5) Uani 1 1 d . . . . .
H21 H 0.644905 0.265547 0.507936 0.020 Uiso 1 1 calc R U . . .
C22 C 0.7581(2) 0.25459(13) 0.44186(17) 0.0178(5) Uani 1 1 d . . . . .
H22 H 0.737142 0.205764 0.423596 0.021 Uiso 1 1 calc R U . . .
C23 C 0.8432(2) 0.28884(14) 0.41819(17) 0.0203(5) Uani 1 1 d . . . . .
H23 H 0.882635 0.263535 0.385556 0.024 Uiso 1 1 calc R U . . .
C24 C 0.8703(2) 0.36067(14) 0.44271(16) 0.0184(5) Uani 1 1 d . . . . .
H24 H 0.927327 0.385069 0.425295 0.022 Uiso 1 1 calc R U . . .
C25 C 0.8157(2) 0.39752(14) 0.49213(16) 0.0152(5) Uani 1 1 d . . . . .
H25 H 0.835208 0.446909 0.508034 0.018 Uiso 1 1 calc R U . . .
C26 C 0.8607(2) 0.44979(13) 0.67743(16) 0.0142(5) Uani 1 1 d . . . . .
C27 C 0.9064(2) 0.38265(14) 0.71419(16) 0.0178(5) Uani 1 1 d . . . . .
H27 H 0.855701 0.341580 0.703576 0.021 Uiso 1 1 calc R U . . .
C28 C 1.0258(2) 0.37570(16) 0.76629(18) 0.0238(6) Uani 1 1 d . . . . .
H28 H 1.056503 0.329697 0.791013 0.029 Uiso 1 1 calc R U . . .
C29 C 1.1009(2) 0.43490(16) 0.78269(19) 0.0259(6) Uani 1 1 d . . . . .
H29 H 1.182491 0.429775 0.818848 0.031 Uiso 1 1 calc R U . . .
C30 C 1.0560(2) 0.50188(16) 0.74589(19) 0.0236(6) Uani 1 1 d . . . . .
H30 H 1.106997 0.542821 0.757147 0.028 Uiso 1 1 calc R U . . .
C31 C 0.9366(2) 0.50935(14) 0.69264(17) 0.0177(5) Uani 1 1 d . . . . .
H31 H 0.906726 0.555110 0.666558 0.021 Uiso 1 1 calc R U . . .
H32 H 0.609(3) 0.391(2) 0.744(2) 0.053(11) 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 C1 2.145(2) . ?
Ir1 P2 2.3411(6) . ?
Ir1 P1 2.3525(6) . ?
Ir1 Cl1 2.4137(6) . ?
Ir1 H32 1.28(4) . ?
P1 C18 1.851(2) . ?
P1 C6 1.882(2) . ?
P1 C2 1.885(2) . ?
P2 C19 1.855(2) . ?
P2 C14 1.883(2) . ?
P2 C10 1.887(2) . ?
C1 B1 1.530(4) . ?
C1 B2 1.532(4) . ?
C1 H1 1.0000 . ?
B1 N1 1.444(3) . ?
B1 C18 1.575(4) . ?
N1 C20 1.418(3) . ?
N1 N2 1.455(3) . ?
N2 C26 1.422(3) . ?
N2 B2 1.438(3) . ?
B2 C19 1.580(3) . ?
C2 C4 1.532(4) . ?
C2 C5 1.535(4) . ?
C2 C3 1.539(4) . ?
C3 H3 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C8 1.528(3) . ?
C6 C7 1.534(4) . ?
C6 C9 1.539(3) . ?
C7 H7 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C11 1.530(4) . ?
C10 C13 1.538(3) . ?
C10 C12 1.539(4) . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.531(3) . ?
C14 C16 1.533(3) . ?
C14 C17 1.534(3) . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?
C19 H19 0.9900 . ?
C19 H19A 0.9900 . ?
C20 C25 1.399(3) . ?
C20 C21 1.405(3) . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.392(4) . ?
C26 C31 1.395(3) . ?
C27 C28 1.386(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 P2 85.26(6) . . ?
C1 Ir1 P1 84.41(6) . . ?
P2 Ir1 P1 168.85(2) . . ?
C1 Ir1 Cl1 162.29(6) . . ?
P2 Ir1 Cl1 95.81(2) . . ?
P1 Ir1 Cl1 95.30(2) . . ?
C1 Ir1 H32 90.0(16) . . ?
P2 Ir1 H32 87.2(16) . . ?
P1 Ir1 H32 88.6(16) . . ?
Cl1 Ir1 H32 107.7(16) . . ?
C18 P1 C6 104.88(11) . . ?
C18 P1 C2 103.46(11) . . ?
C6 P1 C2 112.16(11) . . ?
C18 P1 Ir1 105.58(8) . . ?
C6 P1 Ir1 114.12(8) . . ?
C2 P1 Ir1 115.22(8) . . ?
C19 P2 C14 104.30(11) . . ?
C19 P2 C10 105.23(11) . . ?
C14 P2 C10 111.72(11) . . ?
C19 P2 Ir1 104.99(8) . . ?
C14 P2 Ir1 116.62(8) . . ?
C10 P2 Ir1 112.68(8) . . ?
B1 C1 B2 102.8(2) . . ?
B1 C1 Ir1 101.76(15) . . ?
B2 C1 Ir1 101.31(15) . . ?
B1 C1 H1 116.2 . . ?
B2 C1 H1 116.2 . . ?
Ir1 C1 H1 116.2 . . ?
N1 B1 C1 109.7(2) . . ?
N1 B1 C18 129.4(2) . . ?
C1 B1 C18 119.8(2) . . ?
C20 N1 B1 130.0(2) . . ?
C20 N1 N2 117.00(18) . . ?
B1 N1 N2 108.55(18) . . ?
C26 N2 B2 125.9(2) . . ?
C26 N2 N1 115.81(18) . . ?
B2 N2 N1 109.45(18) . . ?
N2 B2 C1 109.3(2) . . ?
N2 B2 C19 126.7(2) . . ?
C1 B2 C19 122.5(2) . . ?
C4 C2 C5 109.0(2) . . ?
C4 C2 C3 108.2(2) . . ?
C5 C2 C3 108.9(2) . . ?
C4 C2 P1 112.37(18) . . ?
C5 C2 P1 113.98(18) . . ?
C3 C2 P1 104.12(17) . . ?
C2 C3 H3 109.5 . . ?
C2 C3 H3A 109.5 . . ?
H3 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C4 H4 109.5 . . ?
C2 C4 H4A 109.5 . . ?
H4 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C5 H5 109.5 . . ?
C2 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C8 C6 C7 109.1(2) . . ?
C8 C6 C9 109.8(2) . . ?
C7 C6 C9 106.2(2) . . ?
C8 C6 P1 113.59(17) . . ?
C7 C6 P1 110.38(17) . . ?
C9 C6 P1 107.43(16) . . ?
C6 C7 H7 109.5 . . ?
C6 C7 H7A 109.5 . . ?
H7 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C8 H8 109.5 . . ?
C6 C8 H8A 109.5 . . ?
H8 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C11 C10 C13 109.6(2) . . ?
C11 C10 C12 108.6(2) . . ?
C13 C10 C12 108.1(2) . . ?
C11 C10 P2 111.34(17) . . ?
C13 C10 P2 114.46(17) . . ?
C12 C10 P2 104.44(17) . . ?
C10 C11 H11 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C12 H12 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C13 H13 109.5 . . ?
C10 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C15 C14 C16 108.1(2) . . ?
C15 C14 C17 109.1(2) . . ?
C16 C14 C17 108.5(2) . . ?
C15 C14 P2 110.70(17) . . ?
C16 C14 P2 108.00(17) . . ?
C17 C14 P2 112.34(17) . . ?
C14 C15 H15 109.5 . . ?
C14 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C16 H16 109.5 . . ?
C14 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C17 H17 109.5 . . ?
C14 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
B1 C18 P1 99.54(15) . . ?
B1 C18 H18 111.9 . . ?
P1 C18 H18 111.9 . . ?
B1 C18 H18A 111.9 . . ?
P1 C18 H18A 111.9 . . ?
H18 C18 H18A 109.6 . . ?
B2 C19 P2 101.45(15) . . ?
B2 C19 H19 111.5 . . ?
P2 C19 H19 111.5 . . ?
B2 C19 H19A 111.5 . . ?
P2 C19 H19A 111.5 . . ?
H19 C19 H19A 109.3 . . ?
C25 C20 C21 118.0(2) . . ?
C25 C20 N1 121.9(2) . . ?
C21 C20 N1 120.1(2) . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 118.9(2) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 121.1(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 120.5(2) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C27 C26 C31 119.3(2) . . ?
C27 C26 N2 122.4(2) . . ?
C31 C26 N2 118.3(2) . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.1(2) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B2 C1 B1 N1 -1.2(3) . . . . ?
Ir1 C1 B1 N1 -105.89(18) . . . . ?
B2 C1 B1 C18 168.3(2) . . . . ?
Ir1 C1 B1 C18 63.7(2) . . . . ?
C1 B1 N1 C20 -155.8(2) . . . . ?
C18 B1 N1 C20 35.9(4) . . . . ?
C1 B1 N1 N2 -0.9(3) . . . . ?
C18 B1 N1 N2 -169.1(2) . . . . ?
C20 N1 N2 C26 -48.9(3) . . . . ?
B1 N1 N2 C26 152.4(2) . . . . ?
C20 N1 N2 B2 161.5(2) . . . . ?
B1 N1 N2 B2 2.9(2) . . . . ?
C26 N2 B2 C1 -149.4(2) . . . . ?
N1 N2 B2 C1 -3.7(3) . . . . ?
C26 N2 B2 C19 16.9(4) . . . . ?
N1 N2 B2 C19 162.6(2) . . . . ?
B1 C1 B2 N2 3.0(3) . . . . ?
Ir1 C1 B2 N2 107.98(18) . . . . ?
B1 C1 B2 C19 -164.0(2) . . . . ?
Ir1 C1 B2 C19 -59.0(2) . . . . ?
C18 P1 C2 C4 164.06(18) . . . . ?
C6 P1 C2 C4 51.6(2) . . . . ?
Ir1 P1 C2 C4 -81.23(18) . . . . ?
C18 P1 C2 C5 39.4(2) . . . . ?
C6 P1 C2 C5 -73.1(2) . . . . ?
Ir1 P1 C2 C5 154.13(16) . . . . ?
C18 P1 C2 C3 -79.13(19) . . . . ?
C6 P1 C2 C3 168.37(17) . . . . ?
Ir1 P1 C2 C3 35.6(2) . . . . ?
C18 P1 C6 C8 -58.9(2) . . . . ?
C2 P1 C6 C8 52.7(2) . . . . ?
Ir1 P1 C6 C8 -173.97(16) . . . . ?
C18 P1 C6 C7 178.14(17) . . . . ?
C2 P1 C6 C7 -70.3(2) . . . . ?
Ir1 P1 C6 C7 63.09(19) . . . . ?
C18 P1 C6 C9 62.72(18) . . . . ?
C2 P1 C6 C9 174.33(16) . . . . ?
Ir1 P1 C6 C9 -52.33(18) . . . . ?
C19 P2 C10 C11 -163.45(18) . . . . ?
C14 P2 C10 C11 -50.9(2) . . . . ?
Ir1 P2 C10 C11 82.71(19) . . . . ?
C19 P2 C10 C13 -38.5(2) . . . . ?
C14 P2 C10 C13 74.1(2) . . . . ?
Ir1 P2 C10 C13 -152.31(16) . . . . ?
C19 P2 C10 C12 79.53(18) . . . . ?
C14 P2 C10 C12 -167.90(17) . . . . ?
Ir1 P2 C10 C12 -34.32(19) . . . . ?
C19 P2 C14 C15 -171.97(17) . . . . ?
C10 P2 C14 C15 74.87(19) . . . . ?
Ir1 P2 C14 C15 -56.74(19) . . . . ?
C19 P2 C14 C16 -53.81(19) . . . . ?
C10 P2 C14 C16 -166.97(17) . . . . ?
Ir1 P2 C14 C16 61.42(18) . . . . ?
C19 P2 C14 C17 65.8(2) . . . . ?
C10 P2 C14 C17 -47.4(2) . . . . ?
Ir1 P2 C14 C17 -178.96(15) . . . . ?
N1 B1 C18 P1 114.4(2) . . . . ?
C1 B1 C18 P1 -52.8(2) . . . . ?
C6 P1 C18 B1 -105.75(16) . . . . ?
C2 P1 C18 B1 136.56(16) . . . . ?
Ir1 P1 C18 B1 15.12(16) . . . . ?
N2 B2 C19 P2 -121.1(2) . . . . ?
C1 B2 C19 P2 43.6(3) . . . . ?
C14 P2 C19 B2 117.31(16) . . . . ?
C10 P2 C19 B2 -124.97(16) . . . . ?
Ir1 P2 C19 B2 -5.85(16) . . . . ?
B1 N1 C20 C25 131.4(3) . . . . ?
N2 N1 C20 C25 -21.8(3) . . . . ?
B1 N1 C20 C21 -48.9(3) . . . . ?
N2 N1 C20 C21 157.9(2) . . . . ?
C25 C20 C21 C22 1.4(4) . . . . ?
N1 C20 C21 C22 -178.3(2) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C24 -2.1(4) . . . . ?
C22 C23 C24 C25 1.6(4) . . . . ?
C23 C24 C25 C20 0.3(4) . . . . ?
C21 C20 C25 C24 -1.8(3) . . . . ?
N1 C20 C25 C24 177.9(2) . . . . ?
B2 N2 C26 C27 112.4(3) . . . . ?
N1 N2 C26 C27 -31.5(3) . . . . ?
B2 N2 C26 C31 -67.2(3) . . . . ?
N1 N2 C26 C31 148.9(2) . . . . ?
C31 C26 C27 C28 0.9(4) . . . . ?
N2 C26 C27 C28 -178.8(2) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C29 C30 C31 C26 1.4(4) . . . . ?
C27 C26 C31 C30 -1.6(4) . . . . ?
N2 C26 C31 C30 178.0(2) . . . . ?

_refine_diff_density_max         1.097
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.099



_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  mirror
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_9_PCP_Ph
_database_code_depnum_ccdc_archive 'CCDC 2121287'
loop_
_audit_author_name
_audit_author_address
'Shuhei Kusumoto'
;Department of Chemistry and Biotechnology, Graduate School of Engineering, The University of Tokyo
Japan
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H57 B2 Ir N2 P2'
_chemical_formula_weight         805.60

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 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                   12.0351(3)
_cell_length_b                   14.6757(4)
_cell_length_c                   20.6311(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.120(3)
_cell_angle_gamma                90
_cell_volume                     3641.44(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    93

_cell_measurement_reflns_used    24641

_cell_measurement_theta_min      2.2150

_cell_measurement_theta_max      28.9430


_exptl_crystal_description       block

_exptl_crystal_colour            orange

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.80

_exptl_crystal_size_mid          0.50

_exptl_crystal_size_min          0.30

_exptl_absorpt_coefficient_mu    3.782
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.05147

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.72a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 5.8140

_diffrn_reflns_number            30236
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.428
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6418
_reflns_number_gt                5901
_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       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.72a (Rigaku OD, 2020)'
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 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)+(0.0636P)²+1.6696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00091(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6418
_refine_ls_number_parameters     414
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.72264(2) 0.56977(2) 0.76448(2) 0.01034(10) Uani 1 1 d . U . . .
C1 C 0.6249(3) 0.4494(3) 0.73882(19) 0.0134(8) Uani 1 1 d . . . . .
H2 H 0.546310 0.451364 0.752949 0.016 Uiso 1 1 calc R U . . .
B1 B 0.6938(4) 0.3733(3) 0.7685(2) 0.0160(10) Uani 1 1 d . . . . .
N1 N 0.7357(3) 0.3162(2) 0.71667(16) 0.0157(7) Uani 1 1 d . . . . .
N2 N 0.6952(3) 0.3535(2) 0.65551(15) 0.0120(7) Uani 1 1 d . . . . .
B2 B 0.6367(4) 0.4371(3) 0.6663(3) 0.0130(10) Uani 1 1 d . . . . .
P1 P 0.77984(9) 0.48683(7) 0.85732(5) 0.0124(2) Uani 1 1 d . . . . .
P2 P 0.68347(8) 0.61511(7) 0.65672(5) 0.0121(2) Uani 1 1 d . . . . .
C2 C 0.7361(3) 0.6980(3) 0.80504(18) 0.0160(9) Uani 1 1 d . . . . .
C3 C 0.6386(4) 0.7328(3) 0.83090(19) 0.0183(9) Uani 1 1 d . . . . .
H3 H 0.572873 0.697026 0.827520 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6336(4) 0.8174(3) 0.8613(2) 0.0234(10) Uani 1 1 d . . . . .
H4 H 0.565343 0.837824 0.877918 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7265(4) 0.8716(3) 0.8675(2) 0.0264(11) Uani 1 1 d . . . . .
H5 H 0.723481 0.929351 0.888179 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8248(4) 0.8400(3) 0.8427(2) 0.0219(10) Uani 1 1 d . . . . .
H6 H 0.889945 0.876444 0.846452 0.026 Uiso 1 1 calc R U . . .
C7 C 0.8292(4) 0.7552(3) 0.81222(19) 0.0182(9) Uani 1 1 d . . . . .
H7 H 0.897771 0.735502 0.795713 0.022 Uiso 1 1 calc R U . . .
C8 C 0.7281(4) 0.3703(3) 0.84326(19) 0.0163(9) Uani 1 1 d . . . . .
H8 H 0.786920 0.324466 0.852501 0.020 Uiso 1 1 calc R U . . .
H9 H 0.663348 0.356914 0.869945 0.020 Uiso 1 1 calc R U . . .
C9 C 0.6162(3) 0.5172(3) 0.61571(19) 0.0144(9) Uani 1 1 d . . . . .
H10 H 0.535757 0.528194 0.607487 0.017 Uiso 1 1 calc R U . . .
H11 H 0.651098 0.503649 0.574077 0.017 Uiso 1 1 calc R U . . .
C10 C 0.7198(4) 0.5169(3) 0.93779(19) 0.0191(9) Uani 1 1 d . . . . .
C11 C 0.5946(4) 0.5300(3) 0.9235(2) 0.0240(10) Uani 1 1 d . . . . .
H12 H 0.559912 0.553991 0.962212 0.036 Uiso 1 1 calc R U . . .
H13 H 0.560783 0.471239 0.911716 0.036 Uiso 1 1 calc R U . . .
H14 H 0.583278 0.572979 0.887556 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7690(4) 0.6068(3) 0.9643(2) 0.0226(10) Uani 1 1 d . . . . .
H15 H 0.764719 0.653372 0.930218 0.034 Uiso 1 1 calc R U . . .
H16 H 0.846926 0.597368 0.978179 0.034 Uiso 1 1 calc R U . . .
H17 H 0.726775 0.627086 1.001357 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7339(4) 0.4431(3) 0.9904(2) 0.0242(11) Uani 1 1 d . . . . .
H18 H 0.812881 0.436660 1.002869 0.036 Uiso 1 1 calc R U . . .
H19 H 0.705319 0.384956 0.973481 0.036 Uiso 1 1 calc R U . . .
H20 H 0.692452 0.460766 1.028454 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9350(3) 0.4732(3) 0.86324(19) 0.0165(9) Uani 1 1 d . . . . .
C15 C 0.9933(4) 0.5663(3) 0.8660(2) 0.0205(10) Uani 1 1 d . . . . .
H21 H 0.967339 0.601108 0.902982 0.031 Uiso 1 1 calc R U . . .
H22 H 0.976039 0.599836 0.825772 0.031 Uiso 1 1 calc R U . . .
H23 H 1.073899 0.557270 0.870847 0.031 Uiso 1 1 calc R U . . .
C16 C 0.9750(4) 0.4159(3) 0.9215(2) 0.0232(10) Uani 1 1 d . . . . .
H24 H 1.054271 0.402336 0.918038 0.035 Uiso 1 1 calc R U . . .
H25 H 0.932806 0.358853 0.922239 0.035 Uiso 1 1 calc R U . . .
H26 H 0.963540 0.449933 0.961611 0.035 Uiso 1 1 calc R U . . .
C17 C 0.9691(4) 0.4244(3) 0.8008(2) 0.0186(10) Uani 1 1 d . . . . .
H27 H 1.050362 0.420514 0.800203 0.028 Uiso 1 1 calc R U . . .
H28 H 0.941153 0.458721 0.762844 0.028 Uiso 1 1 calc R U . . .
H29 H 0.937495 0.362817 0.799622 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5815(4) 0.7107(3) 0.64043(19) 0.0177(9) Uani 1 1 d . . . . .
C19 C 0.5376(4) 0.7159(3) 0.5697(2) 0.0228(10) Uani 1 1 d . . . . .
H30 H 0.474164 0.757737 0.566538 0.034 Uiso 1 1 calc R U . . .
H31 H 0.513978 0.655152 0.555019 0.034 Uiso 1 1 calc R U . . .
H32 H 0.596656 0.738121 0.542286 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6297(4) 0.8041(3) 0.6611(2) 0.0230(10) Uani 1 1 d . . . . .
H33 H 0.570107 0.849585 0.660436 0.035 Uiso 1 1 calc R U . . .
H34 H 0.686671 0.822411 0.630920 0.035 Uiso 1 1 calc R U . . .
H35 H 0.663141 0.799624 0.705018 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4840(4) 0.6879(3) 0.6830(2) 0.0239(10) Uani 1 1 d . . . . .
H36 H 0.509833 0.686490 0.728572 0.036 Uiso 1 1 calc R U . . .
H37 H 0.453683 0.628105 0.670609 0.036 Uiso 1 1 calc R U . . .
H38 H 0.426072 0.734323 0.677014 0.036 Uiso 1 1 calc R U . . .
C22 C 0.8139(3) 0.6318(3) 0.61144(19) 0.0162(9) Uani 1 1 d . . . . .
C23 C 0.7952(4) 0.6610(3) 0.5407(2) 0.0250(10) Uani 1 1 d . . . . .
H39 H 0.773114 0.725264 0.539006 0.037 Uiso 1 1 calc R U . . .
H40 H 0.736259 0.623595 0.520181 0.037 Uiso 1 1 calc R U . . .
H41 H 0.864103 0.652856 0.517504 0.037 Uiso 1 1 calc R U . . .
C24 C 0.8883(4) 0.7030(3) 0.6469(2) 0.0249(10) Uani 1 1 d . . . . .
H42 H 0.955969 0.712394 0.622709 0.037 Uiso 1 1 calc R U . . .
H43 H 0.908410 0.681066 0.690615 0.037 Uiso 1 1 calc R U . . .
H44 H 0.847840 0.760677 0.649770 0.037 Uiso 1 1 calc R U . . .
C25 C 0.8777(4) 0.5407(3) 0.6123(2) 0.0207(10) Uani 1 1 d . . . . .
H45 H 0.838982 0.497126 0.583352 0.031 Uiso 1 1 calc R U . . .
H46 H 0.881526 0.516245 0.656498 0.031 Uiso 1 1 calc R U . . .
H47 H 0.953173 0.550668 0.597440 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7411(3) 0.2191(3) 0.72008(19) 0.0144(8) Uani 1 1 d . . . . .
C27 C 0.8084(3) 0.1775(3) 0.7677(2) 0.0179(9) Uani 1 1 d . . . . .
H48 H 0.855168 0.213610 0.795568 0.022 Uiso 1 1 calc R U . . .
C28 C 0.8074(4) 0.0842(3) 0.7747(2) 0.0215(10) Uani 1 1 d . . . . .
H49 H 0.852220 0.056998 0.808258 0.026 Uiso 1 1 calc R U . . .
C29 C 0.7431(4) 0.0293(3) 0.7341(2) 0.0214(9) Uani 1 1 d . . . . .
H50 H 0.742713 -0.034969 0.739565 0.026 Uiso 1 1 calc R U . . .
C30 C 0.6792(4) 0.0702(3) 0.6852(2) 0.0200(11) Uani 1 1 d . . . . .
H51 H 0.635443 0.033313 0.656374 0.024 Uiso 1 1 calc R U . . .
C31 C 0.6777(3) 0.1643(3) 0.67752(19) 0.0150(8) Uani 1 1 d . . . . .
H52 H 0.633750 0.191174 0.643445 0.018 Uiso 1 1 calc R U . . .
C32 C 0.7554(3) 0.3308(3) 0.60042(19) 0.0148(9) Uani 1 1 d . . . . .
C33 C 0.8662(4) 0.3036(3) 0.6040(2) 0.0187(9) Uani 1 1 d . . . . .
H53 H 0.902738 0.293781 0.644982 0.022 Uiso 1 1 calc R U . . .
C34 C 0.9228(4) 0.2909(3) 0.5477(2) 0.0260(10) Uani 1 1 d . . . . .
H54 H 0.998086 0.271237 0.550136 0.031 Uiso 1 1 calc R U . . .
C35 C 0.8707(4) 0.3067(3) 0.4879(2) 0.0281(11) Uani 1 1 d . . . . .
H55 H 0.911728 0.301950 0.449546 0.034 Uiso 1 1 calc R U . . .
C36 C 0.7598(4) 0.3291(3) 0.4836(2) 0.0243(10) Uani 1 1 d . . . . .
H56 H 0.723366 0.337236 0.442359 0.029 Uiso 1 1 calc R U . . .
C37 C 0.7015(4) 0.3398(3) 0.53962(19) 0.0188(9) Uani 1 1 d . . . . .
H57 H 0.624276 0.353345 0.536742 0.023 Uiso 1 1 calc R U . . .
H1 H 0.849(3) 0.586(2) 0.7582(18) 0.000(9) Uiso 1 1 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 C2 2.063(4) . ?
Ir1 C1 2.177(4) . ?
Ir1 P1 2.3510(10) . ?
Ir1 P2 2.3517(10) . ?
Ir1 H1 1.55(4) . ?
C1 B1 1.508(7) . ?
C1 B2 1.520(6) . ?
C1 H2 1.0000 . ?
B1 N1 1.463(6) . ?
B1 C8 1.583(6) . ?
N1 C26 1.428(5) . ?
N1 N2 1.443(5) . ?
N2 C32 1.410(5) . ?
N2 B2 1.435(6) . ?
B2 C9 1.585(6) . ?
P1 C8 1.840(4) . ?
P1 C14 1.877(4) . ?
P1 C10 1.887(4) . ?
P2 C9 1.840(4) . ?
P2 C22 1.872(4) . ?
P2 C18 1.886(4) . ?
C2 C7 1.403(6) . ?
C2 C3 1.403(6) . ?
C3 C4 1.393(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9900 . ?
C8 H9 0.9900 . ?
C9 H10 0.9900 . ?
C9 H11 0.9900 . ?
C10 C11 1.537(6) . ?
C10 C13 1.538(6) . ?
C10 C12 1.539(6) . ?
C11 H12 0.9800 . ?
C11 H13 0.9800 . ?
C11 H14 0.9800 . ?
C12 H15 0.9800 . ?
C12 H16 0.9800 . ?
C12 H17 0.9800 . ?
C13 H18 0.9800 . ?
C13 H19 0.9800 . ?
C13 H20 0.9800 . ?
C14 C16 1.530(6) . ?
C14 C15 1.536(6) . ?
C14 C17 1.544(6) . ?
C15 H21 0.9800 . ?
C15 H22 0.9800 . ?
C15 H23 0.9800 . ?
C16 H24 0.9800 . ?
C16 H25 0.9800 . ?
C16 H26 0.9800 . ?
C17 H27 0.9800 . ?
C17 H28 0.9800 . ?
C17 H29 0.9800 . ?
C18 C21 1.528(6) . ?
C18 C19 1.536(6) . ?
C18 C20 1.543(6) . ?
C19 H30 0.9800 . ?
C19 H31 0.9800 . ?
C19 H32 0.9800 . ?
C20 H33 0.9800 . ?
C20 H34 0.9800 . ?
C20 H35 0.9800 . ?
C21 H36 0.9800 . ?
C21 H37 0.9800 . ?
C21 H38 0.9800 . ?
C22 C23 1.531(6) . ?
C22 C25 1.542(6) . ?
C22 C24 1.542(6) . ?
C23 H39 0.9800 . ?
C23 H40 0.9800 . ?
C23 H41 0.9800 . ?
C24 H42 0.9800 . ?
C24 H43 0.9800 . ?
C24 H44 0.9800 . ?
C25 H45 0.9800 . ?
C25 H46 0.9800 . ?
C25 H47 0.9800 . ?
C26 C27 1.392(6) . ?
C26 C31 1.397(6) . ?
C27 C28 1.377(6) . ?
C27 H48 0.9500 . ?
C28 C29 1.379(7) . ?
C28 H49 0.9500 . ?
C29 C30 1.382(7) . ?
C29 H50 0.9500 . ?
C30 C31 1.390(6) . ?
C30 H51 0.9500 . ?
C31 H52 0.9500 . ?
C32 C33 1.391(6) . ?
C32 C37 1.397(6) . ?
C33 C34 1.380(6) . ?
C33 H53 0.9500 . ?
C34 C35 1.384(7) . ?
C34 H54 0.9500 . ?
C35 C36 1.374(6) . ?
C35 H55 0.9500 . ?
C36 C37 1.383(6) . ?
C36 H56 0.9500 . ?
C37 H57 0.9500 . ?

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
C2 Ir1 C1 150.72(16) . . ?
C2 Ir1 P1 97.21(11) . . ?
C1 Ir1 P1 85.26(11) . . ?
C2 Ir1 P2 97.78(11) . . ?
C1 Ir1 P2 84.95(11) . . ?
P1 Ir1 P2 163.57(4) . . ?
C2 Ir1 H1 80.5(13) . . ?
C1 Ir1 H1 128.7(13) . . ?
P1 Ir1 H1 83.5(14) . . ?
P2 Ir1 H1 92.4(14) . . ?
B1 C1 B2 104.0(3) . . ?
B1 C1 Ir1 102.6(3) . . ?
B2 C1 Ir1 105.5(3) . . ?
B1 C1 H2 114.5 . . ?
B2 C1 H2 114.5 . . ?
Ir1 C1 H2 114.5 . . ?
N1 B1 C1 109.1(3) . . ?
N1 B1 C8 127.7(4) . . ?
C1 B1 C8 122.4(4) . . ?
C26 N1 N2 115.8(3) . . ?
C26 N1 B1 123.5(3) . . ?
N2 N1 B1 107.9(3) . . ?
C32 N2 B2 126.6(3) . . ?
C32 N2 N1 116.6(3) . . ?
B2 N2 N1 109.9(3) . . ?
N2 B2 C1 108.6(4) . . ?
N2 B2 C9 126.7(4) . . ?
C1 B2 C9 122.8(4) . . ?
C8 P1 C14 103.98(19) . . ?
C8 P1 C10 102.58(19) . . ?
C14 P1 C10 112.31(19) . . ?
C8 P1 Ir1 105.40(13) . . ?
C14 P1 Ir1 111.63(13) . . ?
C10 P1 Ir1 119.06(14) . . ?
C9 P2 C22 103.61(18) . . ?
C9 P2 C18 103.10(19) . . ?
C22 P2 C18 111.49(18) . . ?
C9 P2 Ir1 106.44(13) . . ?
C22 P2 Ir1 111.47(13) . . ?
C18 P2 Ir1 119.03(13) . . ?
C7 C2 C3 114.7(4) . . ?
C7 C2 Ir1 129.7(3) . . ?
C3 C2 Ir1 115.6(3) . . ?
C4 C3 C2 123.1(4) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 118.3(4) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 122.5(4) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
B1 C8 P1 101.7(3) . . ?
B1 C8 H8 111.4 . . ?
P1 C8 H8 111.4 . . ?
B1 C8 H9 111.4 . . ?
P1 C8 H9 111.4 . . ?
H8 C8 H9 109.3 . . ?
B2 C9 P2 102.8(3) . . ?
B2 C9 H10 111.2 . . ?
P2 C9 H10 111.2 . . ?
B2 C9 H11 111.2 . . ?
P2 C9 H11 111.2 . . ?
H10 C9 H11 109.1 . . ?
C11 C10 C13 107.7(4) . . ?
C11 C10 C12 108.8(4) . . ?
C13 C10 C12 108.8(4) . . ?
C11 C10 P1 105.4(3) . . ?
C13 C10 P1 114.9(3) . . ?
C12 C10 P1 111.0(3) . . ?
C10 C11 H12 109.5 . . ?
C10 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
C10 C11 H14 109.5 . . ?
H12 C11 H14 109.5 . . ?
H13 C11 H14 109.5 . . ?
C10 C12 H15 109.5 . . ?
C10 C12 H16 109.5 . . ?
H15 C12 H16 109.5 . . ?
C10 C12 H17 109.5 . . ?
H15 C12 H17 109.5 . . ?
H16 C12 H17 109.5 . . ?
C10 C13 H18 109.5 . . ?
C10 C13 H19 109.5 . . ?
H18 C13 H19 109.5 . . ?
C10 C13 H20 109.5 . . ?
H18 C13 H20 109.5 . . ?
H19 C13 H20 109.5 . . ?
C16 C14 C15 109.2(4) . . ?
C16 C14 C17 108.3(3) . . ?
C15 C14 C17 107.9(3) . . ?
C16 C14 P1 113.1(3) . . ?
C15 C14 P1 111.1(3) . . ?
C17 C14 P1 106.9(3) . . ?
C14 C15 H21 109.5 . . ?
C14 C15 H22 109.5 . . ?
H21 C15 H22 109.5 . . ?
C14 C15 H23 109.5 . . ?
H21 C15 H23 109.5 . . ?
H22 C15 H23 109.5 . . ?
C14 C16 H24 109.5 . . ?
C14 C16 H25 109.5 . . ?
H24 C16 H25 109.5 . . ?
C14 C16 H26 109.5 . . ?
H24 C16 H26 109.5 . . ?
H25 C16 H26 109.5 . . ?
C14 C17 H27 109.5 . . ?
C14 C17 H28 109.5 . . ?
H27 C17 H28 109.5 . . ?
C14 C17 H29 109.5 . . ?
H27 C17 H29 109.5 . . ?
H28 C17 H29 109.5 . . ?
C21 C18 C19 108.2(4) . . ?
C21 C18 C20 109.0(3) . . ?
C19 C18 C20 109.3(3) . . ?
C21 C18 P2 104.1(3) . . ?
C19 C18 P2 113.9(3) . . ?
C20 C18 P2 112.1(3) . . ?
C18 C19 H30 109.5 . . ?
C18 C19 H31 109.5 . . ?
H30 C19 H31 109.5 . . ?
C18 C19 H32 109.5 . . ?
H30 C19 H32 109.5 . . ?
H31 C19 H32 109.5 . . ?
C18 C20 H33 109.5 . . ?
C18 C20 H34 109.5 . . ?
H33 C20 H34 109.5 . . ?
C18 C20 H35 109.5 . . ?
H33 C20 H35 109.5 . . ?
H34 C20 H35 109.5 . . ?
C18 C21 H36 109.5 . . ?
C18 C21 H37 109.5 . . ?
H36 C21 H37 109.5 . . ?
C18 C21 H38 109.5 . . ?
H36 C21 H38 109.5 . . ?
H37 C21 H38 109.5 . . ?
C23 C22 C25 108.0(3) . . ?
C23 C22 C24 108.9(3) . . ?
C25 C22 C24 107.6(4) . . ?
C23 C22 P2 114.6(3) . . ?
C25 C22 P2 107.9(3) . . ?
C24 C22 P2 109.6(3) . . ?
C22 C23 H39 109.5 . . ?
C22 C23 H40 109.5 . . ?
H39 C23 H40 109.5 . . ?
C22 C23 H41 109.5 . . ?
H39 C23 H41 109.5 . . ?
H40 C23 H41 109.5 . . ?
C22 C24 H42 109.5 . . ?
C22 C24 H43 109.5 . . ?
H42 C24 H43 109.5 . . ?
C22 C24 H44 109.5 . . ?
H42 C24 H44 109.5 . . ?
H43 C24 H44 109.5 . . ?
C22 C25 H45 109.5 . . ?
C22 C25 H46 109.5 . . ?
H45 C25 H46 109.5 . . ?
C22 C25 H47 109.5 . . ?
H45 C25 H47 109.5 . . ?
H46 C25 H47 109.5 . . ?
C27 C26 C31 118.8(4) . . ?
C27 C26 N1 119.8(4) . . ?
C31 C26 N1 121.4(4) . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H48 119.9 . . ?
C26 C27 H48 119.9 . . ?
C27 C28 C29 121.7(4) . . ?
C27 C28 H49 119.2 . . ?
C29 C28 H49 119.2 . . ?
C28 C29 C30 118.3(4) . . ?
C28 C29 H50 120.9 . . ?
C30 C29 H50 120.9 . . ?
C29 C30 C31 121.3(4) . . ?
C29 C30 H51 119.3 . . ?
C31 C30 H51 119.3 . . ?
C30 C31 C26 119.7(4) . . ?
C30 C31 H52 120.1 . . ?
C26 C31 H52 120.1 . . ?
C33 C32 C37 119.1(4) . . ?
C33 C32 N2 123.0(4) . . ?
C37 C32 N2 117.8(4) . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H53 120.1 . . ?
C32 C33 H53 120.1 . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 H54 119.8 . . ?
C35 C34 H54 119.8 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H55 119.9 . . ?
C34 C35 H55 119.9 . . ?
C35 C36 C37 119.7(4) . . ?
C35 C36 H56 120.2 . . ?
C37 C36 H56 120.2 . . ?
C36 C37 C32 120.4(4) . . ?
C36 C37 H57 119.8 . . ?
C32 C37 H57 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B2 C1 B1 N1 -4.2(5) . . . . ?
Ir1 C1 B1 N1 -113.9(3) . . . . ?
B2 C1 B1 C8 166.6(4) . . . . ?
Ir1 C1 B1 C8 56.9(4) . . . . ?
C1 B1 N1 C26 -139.8(4) . . . . ?
C8 B1 N1 C26 50.0(6) . . . . ?
C1 B1 N1 N2 -0.2(4) . . . . ?
C8 B1 N1 N2 -170.3(4) . . . . ?
C26 N1 N2 C32 -58.9(4) . . . . ?
B1 N1 N2 C32 157.9(3) . . . . ?
C26 N1 N2 B2 148.1(3) . . . . ?
B1 N1 N2 B2 4.9(4) . . . . ?
C32 N2 B2 C1 -157.3(4) . . . . ?
N1 N2 B2 C1 -7.6(4) . . . . ?
C32 N2 B2 C9 7.1(7) . . . . ?
N1 N2 B2 C9 156.7(4) . . . . ?
B1 C1 B2 N2 7.1(5) . . . . ?
Ir1 C1 B2 N2 114.7(3) . . . . ?
B1 C1 B2 C9 -158.0(4) . . . . ?
Ir1 C1 B2 C9 -50.4(5) . . . . ?
C7 C2 C3 C4 0.1(6) . . . . ?
Ir1 C2 C3 C4 178.6(3) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C5 C6 C7 C2 0.0(6) . . . . ?
C3 C2 C7 C6 0.0(6) . . . . ?
Ir1 C2 C7 C6 -178.2(3) . . . . ?
N1 B1 C8 P1 121.2(4) . . . . ?
C1 B1 C8 P1 -47.8(5) . . . . ?
C14 P1 C8 B1 -104.6(3) . . . . ?
C10 P1 C8 B1 138.2(3) . . . . ?
Ir1 P1 C8 B1 12.9(3) . . . . ?
N2 B2 C9 P2 -120.4(4) . . . . ?
C1 B2 C9 P2 41.9(5) . . . . ?
C22 P2 C9 B2 105.9(3) . . . . ?
C18 P2 C9 B2 -137.8(3) . . . . ?
Ir1 P2 C9 B2 -11.7(3) . . . . ?
C8 P1 C10 C11 -71.7(3) . . . . ?
C14 P1 C10 C11 177.3(3) . . . . ?
Ir1 P1 C10 C11 44.1(3) . . . . ?
C8 P1 C10 C13 46.7(4) . . . . ?
C14 P1 C10 C13 -64.3(4) . . . . ?
Ir1 P1 C10 C13 162.5(3) . . . . ?
C8 P1 C10 C12 170.7(3) . . . . ?
C14 P1 C10 C12 59.6(4) . . . . ?
Ir1 P1 C10 C12 -73.5(3) . . . . ?
C8 P1 C14 C16 -64.3(3) . . . . ?
C10 P1 C14 C16 45.9(3) . . . . ?
Ir1 P1 C14 C16 -177.5(3) . . . . ?
C8 P1 C14 C15 172.4(3) . . . . ?
C10 P1 C14 C15 -77.5(3) . . . . ?
Ir1 P1 C14 C15 59.2(3) . . . . ?
C8 P1 C14 C17 54.9(3) . . . . ?
C10 P1 C14 C17 165.0(3) . . . . ?
Ir1 P1 C14 C17 -58.3(3) . . . . ?
C9 P2 C18 C21 71.7(3) . . . . ?
C22 P2 C18 C21 -177.7(3) . . . . ?
Ir1 P2 C18 C21 -45.7(3) . . . . ?
C9 P2 C18 C19 -45.9(3) . . . . ?
C22 P2 C18 C19 64.7(4) . . . . ?
Ir1 P2 C18 C19 -163.4(2) . . . . ?
C9 P2 C18 C20 -170.7(3) . . . . ?
C22 P2 C18 C20 -60.1(3) . . . . ?
Ir1 P2 C18 C20 71.9(3) . . . . ?
C9 P2 C22 C23 65.7(3) . . . . ?
C18 P2 C22 C23 -44.6(4) . . . . ?
Ir1 P2 C22 C23 179.7(3) . . . . ?
C9 P2 C22 C25 -54.7(3) . . . . ?
C18 P2 C22 C25 -164.9(3) . . . . ?
Ir1 P2 C22 C25 59.4(3) . . . . ?
C9 P2 C22 C24 -171.6(3) . . . . ?
C18 P2 C22 C24 78.2(3) . . . . ?
Ir1 P2 C22 C24 -57.5(3) . . . . ?
N2 N1 C26 C27 160.5(3) . . . . ?
B1 N1 C26 C27 -62.7(5) . . . . ?
N2 N1 C26 C31 -21.3(5) . . . . ?
B1 N1 C26 C31 115.6(5) . . . . ?
C31 C26 C27 C28 -3.4(6) . . . . ?
N1 C26 C27 C28 174.8(4) . . . . ?
C26 C27 C28 C29 1.8(7) . . . . ?
C27 C28 C29 C30 0.5(7) . . . . ?
C28 C29 C30 C31 -1.1(7) . . . . ?
C29 C30 C31 C26 -0.5(6) . . . . ?
C27 C26 C31 C30 2.8(6) . . . . ?
N1 C26 C31 C30 -175.5(4) . . . . ?
B2 N2 C32 C33 125.1(5) . . . . ?
N1 N2 C32 C33 -22.8(5) . . . . ?
B2 N2 C32 C37 -52.4(5) . . . . ?
N1 N2 C32 C37 159.8(3) . . . . ?
C37 C32 C33 C34 3.6(6) . . . . ?
N2 C32 C33 C34 -173.8(4) . . . . ?
C32 C33 C34 C35 1.2(6) . . . . ?
C33 C34 C35 C36 -4.4(7) . . . . ?
C34 C35 C36 C37 2.8(7) . . . . ?
C35 C36 C37 C32 2.1(6) . . . . ?
C33 C32 C37 C36 -5.3(6) . . . . ?
N2 C32 C37 C36 172.3(4) . . . . ?

_refine_diff_density_max         3.339
_refine_diff_density_min         -2.716
_refine_diff_density_rms         0.171



_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  mirror
_chemical_absolute_configuration ?
