# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2Ga_PGaP
_database_code_depnum_ccdc_archive 'CCDC 1915112'
loop_
_audit_author_name
_audit_author_address
'Jun Takaya'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-09-10 deposited with the CCDC.	2019-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 Cl2 Ga N3 P2'
_chemical_formula_weight         593.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   14.651(3)
_cell_length_b                   13.197(3)
_cell_length_c                   16.277(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.211(3)
_cell_angle_gamma                90
_cell_volume                     2847.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6742
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.286
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34591
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.074
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6524
_reflns_number_gt                4950
_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       'CrystalClear (Rigaku Inc., 2009)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0640P)²+2.4613P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6524
_refine_ls_number_parameters     315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
C1 C 0.3838(2) 0.8535(2) 0.6523(2) 0.0292(7) Uani 1 1 d . . . . .
C2 C 0.4243(3) 0.9104(3) 0.6042(2) 0.0371(8) Uani 1 1 d . . . . .
H2 H 0.4591 0.9699 0.6292 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4131(3) 0.8790(3) 0.5190(2) 0.0377(8) Uani 1 1 d . . . . .
H3 H 0.4405 0.9169 0.4869 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3611(3) 0.7915(3) 0.4827(2) 0.0347(7) Uani 1 1 d . . . . .
H4 H 0.3521 0.7696 0.4254 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3225(2) 0.7364(2) 0.5330(2) 0.0303(7) Uani 1 1 d . . . . .
C6 C 0.2679(2) 0.6429(3) 0.5024(2) 0.0313(7) Uani 1 1 d . . . . .
C7 C 0.2355(3) 0.5831(3) 0.4249(2) 0.0383(8) Uani 1 1 d . . . . .
H7 H 0.2462 0.5952 0.3734 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1840(3) 0.5014(3) 0.4393(2) 0.0392(8) Uani 1 1 d . . . . .
H8 H 0.1546 0.4481 0.3993 0.047 Uiso 1 1 calc R U . . .
C9 C 0.1841(3) 0.5137(3) 0.5240(2) 0.0357(7) Uani 1 1 d . . . . .
C10 C 0.1392(2) 0.4633(2) 0.5769(2) 0.0324(7) Uani 1 1 d . . . . .
C11 C 0.0703(3) 0.3841(3) 0.5436(3) 0.0396(8) Uani 1 1 d . . . . .
H11 H 0.0555 0.3560 0.4870 0.048 Uiso 1 1 calc R U . . .
C12 C 0.0248(3) 0.3484(3) 0.5961(3) 0.0427(9) Uani 1 1 d . . . . .
H12 H -0.0230 0.2970 0.5745 0.051 Uiso 1 1 calc R U . . .
C13 C 0.0505(3) 0.3895(3) 0.6812(3) 0.0406(8) Uani 1 1 d . . . . .
H13 H 0.0196 0.3659 0.7170 0.049 Uiso 1 1 calc R U . . .
C14 C 0.1222(2) 0.4656(2) 0.7135(2) 0.0322(7) Uani 1 1 d . . . . .
N1 N 0.3333(2) 0.7672(2) 0.61655(18) 0.0291(6) Uani 1 1 d . . . . .
N2 N 0.2361(2) 0.5995(2) 0.56146(18) 0.0331(6) Uani 1 1 d . . . . .
N3 N 0.1640(2) 0.5038(2) 0.66051(18) 0.0301(6) Uani 1 1 d . . . . .
C15 C 0.2540(3) 1.0376(4) 0.6847(3) 0.0589(12) Uani 1 1 d . . . . .
H15 H 0.2155 1.0098 0.7145 0.088 Uiso 1 1 calc R U . . .
H15A H 0.2380 1.0021 0.6288 0.088 Uiso 1 1 calc R U . . .
H15B H 0.2378 1.1081 0.6722 0.088 Uiso 1 1 calc R U . . .
C16 C 0.3655(3) 1.0264(3) 0.7457(3) 0.0426(9) Uani 1 1 d . . . . .
H16 H 0.4038 1.0546 0.7143 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3943(4) 1.0838(3) 0.8346(3) 0.0551(11) Uani 1 1 d . . . . .
H17 H 0.3733 1.1531 0.8218 0.083 Uiso 1 1 calc R U . . .
H17A H 0.4661 1.0811 0.8695 0.083 Uiso 1 1 calc R U . . .
H17B H 0.3617 1.0532 0.8686 0.083 Uiso 1 1 calc R U . . .
C18 C 0.5597(3) 0.8829(4) 0.9331(3) 0.0571(11) Uani 1 1 d . . . . .
H18 H 0.5389 0.8174 0.9443 0.086 Uiso 1 1 calc R U . . .
H18A H 0.5237 0.9345 0.9488 0.086 Uiso 1 1 calc R U . . .
H18B H 0.6308 0.8911 0.9693 0.086 Uiso 1 1 calc R U . . .
C19 C 0.5369(3) 0.8923(3) 0.8329(2) 0.0357(8) Uani 1 1 d . . . . .
H19 H 0.5616 0.9581 0.8230 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5916(3) 0.8092(3) 0.8073(3) 0.0469(9) Uani 1 1 d . . . . .
H20 H 0.6622 0.8117 0.8472 0.070 Uiso 1 1 calc R U . . .
H20A H 0.5823 0.8189 0.7458 0.070 Uiso 1 1 calc R U . . .
H20B H 0.5648 0.7445 0.8128 0.070 Uiso 1 1 calc R U . . .
C21 C -0.0058(3) 0.6279(3) 0.7792(3) 0.0424(9) Uani 1 1 d . . . . .
H21 H -0.0696 0.6376 0.7815 0.064 Uiso 1 1 calc R U . . .
H21A H -0.0168 0.6127 0.7180 0.064 Uiso 1 1 calc R U . . .
H21B H 0.0337 0.6885 0.7991 0.064 Uiso 1 1 calc R U . . .
C22 C 0.0498(3) 0.5406(3) 0.8408(2) 0.0382(8) Uani 1 1 d . . . . .
H22 H 0.0085 0.4790 0.8226 0.046 Uiso 1 1 calc R U . . .
C23 C 0.0740(3) 0.5663(3) 0.9393(3) 0.0516(10) Uani 1 1 d . . . . .
H23 H 0.1218 0.6209 0.9593 0.077 Uiso 1 1 calc R U . . .
H23A H 0.1021 0.5079 0.9768 0.077 Uiso 1 1 calc R U . . .
H23B H 0.0133 0.5863 0.9438 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3119(3) 0.3687(3) 0.8815(3) 0.0568(11) Uani 1 1 d . . . . .
H24 H 0.3521 0.3217 0.9278 0.085 Uiso 1 1 calc R U . . .
H24A H 0.3533 0.4242 0.8796 0.085 Uiso 1 1 calc R U . . .
H24B H 0.2838 0.3351 0.8237 0.085 Uiso 1 1 calc R U . . .
C25 C 0.2273(3) 0.4085(3) 0.9028(3) 0.0412(8) Uani 1 1 d . . . . .
H25 H 0.2598 0.4346 0.9651 0.049 Uiso 1 1 calc R U . . .
C26 C 0.1604(3) 0.3218(3) 0.9053(3) 0.0555(11) Uani 1 1 d . . . . .
H26 H 0.1338 0.2871 0.8480 0.083 Uiso 1 1 calc R U . . .
H26A H 0.1058 0.3481 0.9167 0.083 Uiso 1 1 calc R U . . .
H26B H 0.1993 0.2754 0.9527 0.083 Uiso 1 1 calc R U . . .
Ga1 Ga 0.25878(3) 0.65949(3) 0.67260(2) 0.03510(13) Uani 1 1 d . . . . .
Cl1 Cl 0.39117(6) 0.61425(6) 0.79154(5) 0.03272(19) Uani 1 1 d . . . . .
Cl2 Cl 0.14276(6) 0.75625(6) 0.67718(6) 0.0381(2) Uani 1 1 d . . . . .
P1 P 0.39636(7) 0.88893(6) 0.76698(6) 0.0302(2) Uani 1 1 d . . . . .
P2 P 0.16917(7) 0.52096(7) 0.82910(6) 0.0329(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.348(4) . ?
C1 C2 1.388(4) . ?
C1 P1 1.856(3) . ?
C2 C3 1.389(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.362(4) . ?
C5 C6 1.439(5) . ?
C6 N2 1.360(4) . ?
C6 C7 1.389(5) . ?
C7 C8 1.392(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.387(5) . ?
C8 H8 0.9300 . ?
C9 N2 1.356(4) . ?
C9 C10 1.449(5) . ?
C10 N3 1.360(4) . ?
C10 C11 1.392(5) . ?
C11 C12 1.372(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9300 . ?
C14 N3 1.351(4) . ?
C14 P2 1.855(3) . ?
N1 Ga1 2.212(3) . ?
N2 Ga1 1.870(3) . ?
N3 Ga1 2.440(3) . ?
C15 C16 1.515(6) . ?
C15 H15 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C16 C17 1.525(5) . ?
C16 P1 1.866(4) . ?
C16 H16 0.9800 . ?
C17 H17 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C18 C19 1.524(5) . ?
C18 H18 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C19 C20 1.517(5) . ?
C19 P1 1.873(4) . ?
C19 H19 0.9800 . ?
C20 H20 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C21 C22 1.517(5) . ?
C21 H21 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C22 C23 1.525(5) . ?
C22 P2 1.857(4) . ?
C22 H22 0.9800 . ?
C23 H23 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C24 C25 1.516(5) . ?
C24 H24 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C25 C26 1.518(5) . ?
C25 P2 1.870(4) . ?
C25 H25 0.9800 . ?
C26 H26 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
Ga1 Cl2 2.1526(9) . ?
Ga1 Cl1 2.1606(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 120.2(3) . . ?
N1 C1 P1 116.7(2) . . ?
C2 C1 P1 123.2(3) . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C6 114.3(3) . . ?
C4 C5 C6 123.6(3) . . ?
N2 C6 C7 108.4(3) . . ?
N2 C6 C5 115.1(3) . . ?
C7 C6 C5 136.6(3) . . ?
C6 C7 C8 106.7(3) . . ?
C6 C7 H7 126.7 . . ?
C8 C7 H7 126.7 . . ?
C9 C8 C7 107.8(3) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
N2 C9 C8 107.9(3) . . ?
N2 C9 C10 115.2(3) . . ?
C8 C9 C10 136.7(3) . . ?
N3 C10 C11 121.7(3) . . ?
N3 C10 C9 114.8(3) . . ?
C11 C10 C9 123.4(3) . . ?
C12 C11 C10 118.7(3) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
N3 C14 C13 120.3(3) . . ?
N3 C14 P2 115.3(2) . . ?
C13 C14 P2 124.4(3) . . ?
C1 N1 C5 119.5(3) . . ?
C1 N1 Ga1 129.9(2) . . ?
C5 N1 Ga1 110.6(2) . . ?
C9 N2 C6 109.3(3) . . ?
C9 N2 Ga1 128.5(2) . . ?
C6 N2 Ga1 122.2(2) . . ?
C14 N3 C10 119.5(3) . . ?
C14 N3 Ga1 131.3(2) . . ?
C10 N3 Ga1 108.2(2) . . ?
C16 C15 H15 109.5 . . ?
C16 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C15 C16 C17 111.0(3) . . ?
C15 C16 P1 109.0(3) . . ?
C17 C16 P1 111.1(3) . . ?
C15 C16 H16 108.6 . . ?
C17 C16 H16 108.6 . . ?
P1 C16 H16 108.6 . . ?
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 . . ?
C19 C18 H18 109.5 . . ?
C19 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C20 C19 C18 109.5(3) . . ?
C20 C19 P1 113.9(2) . . ?
C18 C19 P1 107.3(3) . . ?
C20 C19 H19 108.6 . . ?
C18 C19 H19 108.6 . . ?
P1 C19 H19 108.6 . . ?
C19 C20 H20 109.5 . . ?
C19 C20 H20A 109.5 . . ?
H20 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C22 C21 H21 109.5 . . ?
C22 C21 H21A 109.5 . . ?
H21 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C21 C22 C23 110.2(3) . . ?
C21 C22 P2 107.6(2) . . ?
C23 C22 P2 109.4(3) . . ?
C21 C22 H22 109.9 . . ?
C23 C22 H22 109.9 . . ?
P2 C22 H22 109.9 . . ?
C22 C23 H23 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C25 C24 H24 109.5 . . ?
C25 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C24 C25 C26 110.1(3) . . ?
C24 C25 P2 108.7(3) . . ?
C26 C25 P2 119.5(3) . . ?
C24 C25 H25 105.8 . . ?
C26 C25 H25 105.8 . . ?
P2 C25 H25 105.8 . . ?
C25 C26 H26 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 Ga1 Cl2 117.84(9) . . ?
N2 Ga1 Cl1 118.15(9) . . ?
Cl2 Ga1 Cl1 123.62(4) . . ?
N2 Ga1 N1 77.79(11) . . ?
Cl2 Ga1 N1 99.72(7) . . ?
Cl1 Ga1 N1 97.75(8) . . ?
N2 Ga1 N3 72.86(10) . . ?
Cl2 Ga1 N3 94.09(7) . . ?
Cl1 Ga1 N3 95.89(7) . . ?
N1 Ga1 N3 150.65(9) . . ?
C1 P1 C16 98.42(15) . . ?
C1 P1 C19 101.32(15) . . ?
C16 P1 C19 101.74(17) . . ?
C14 P2 C22 101.52(16) . . ?
C14 P2 C25 102.10(16) . . ?
C22 P2 C25 103.63(16) . . ?

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
N1 C1 C2 C3 0.0(5) . . . . ?
P1 C1 C2 C3 179.3(3) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 N1 0.9(5) . . . . ?
C3 C4 C5 C6 -179.2(3) . . . . ?
N1 C5 C6 N2 -0.3(4) . . . . ?
C4 C5 C6 N2 179.8(3) . . . . ?
N1 C5 C6 C7 178.0(4) . . . . ?
C4 C5 C6 C7 -2.0(6) . . . . ?
N2 C6 C7 C8 -0.6(4) . . . . ?
C5 C6 C7 C8 -179.0(4) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C7 C8 C9 N2 -1.1(4) . . . . ?
C7 C8 C9 C10 174.1(4) . . . . ?
N2 C9 C10 N3 -6.2(4) . . . . ?
C8 C9 C10 N3 178.8(4) . . . . ?
N2 C9 C10 C11 169.4(3) . . . . ?
C8 C9 C10 C11 -5.5(7) . . . . ?
N3 C10 C11 C12 1.7(5) . . . . ?
C9 C10 C11 C12 -173.6(3) . . . . ?
C10 C11 C12 C13 -2.0(6) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 N3 3.2(5) . . . . ?
C12 C13 C14 P2 -175.8(3) . . . . ?
C2 C1 N1 C5 0.1(5) . . . . ?
P1 C1 N1 C5 -179.2(2) . . . . ?
C2 C1 N1 Ga1 -179.5(2) . . . . ?
P1 C1 N1 Ga1 1.2(4) . . . . ?
C4 C5 N1 C1 -0.6(5) . . . . ?
C6 C5 N1 C1 179.5(3) . . . . ?
C4 C5 N1 Ga1 179.1(3) . . . . ?
C6 C5 N1 Ga1 -0.8(3) . . . . ?
C8 C9 N2 C6 0.7(4) . . . . ?
C10 C9 N2 C6 -175.6(3) . . . . ?
C8 C9 N2 Ga1 177.5(2) . . . . ?
C10 C9 N2 Ga1 1.2(5) . . . . ?
C7 C6 N2 C9 -0.1(4) . . . . ?
C5 C6 N2 C9 178.7(3) . . . . ?
C7 C6 N2 Ga1 -177.1(2) . . . . ?
C5 C6 N2 Ga1 1.7(4) . . . . ?
C13 C14 N3 C10 -3.5(5) . . . . ?
P2 C14 N3 C10 175.6(2) . . . . ?
C13 C14 N3 Ga1 163.5(2) . . . . ?
P2 C14 N3 Ga1 -17.4(4) . . . . ?
C11 C10 N3 C14 1.0(5) . . . . ?
C9 C10 N3 C14 176.8(3) . . . . ?
C11 C10 N3 Ga1 -168.7(3) . . . . ?
C9 C10 N3 Ga1 7.1(3) . . . . ?
C9 N2 Ga1 Cl2 -83.4(3) . . . . ?
C6 N2 Ga1 Cl2 93.0(3) . . . . ?
C9 N2 Ga1 Cl1 89.6(3) . . . . ?
C6 N2 Ga1 Cl1 -93.9(3) . . . . ?
C9 N2 Ga1 N1 -178.0(3) . . . . ?
C6 N2 Ga1 N1 -1.6(3) . . . . ?
C9 N2 Ga1 N3 2.1(3) . . . . ?
C6 N2 Ga1 N3 178.5(3) . . . . ?
N1 C1 P1 C16 -135.5(3) . . . . ?
C2 C1 P1 C16 45.2(3) . . . . ?
N1 C1 P1 C19 120.6(3) . . . . ?
C2 C1 P1 C19 -58.6(3) . . . . ?
C15 C16 P1 C1 71.3(3) . . . . ?
C17 C16 P1 C1 -166.0(3) . . . . ?
C15 C16 P1 C19 174.8(3) . . . . ?
C17 C16 P1 C19 -62.6(3) . . . . ?
C20 C19 P1 C1 -38.6(3) . . . . ?
C18 C19 P1 C1 -160.1(3) . . . . ?
C20 C19 P1 C16 -139.8(3) . . . . ?
C18 C19 P1 C16 98.7(3) . . . . ?
N3 C14 P2 C22 135.5(2) . . . . ?
C13 C14 P2 C22 -45.4(3) . . . . ?
N3 C14 P2 C25 -117.7(3) . . . . ?
C13 C14 P2 C25 61.4(3) . . . . ?
C21 C22 P2 C14 -71.6(3) . . . . ?
C23 C22 P2 C14 168.7(3) . . . . ?
C21 C22 P2 C25 -177.2(3) . . . . ?
C23 C22 P2 C25 63.1(3) . . . . ?
C24 C25 P2 C14 61.0(3) . . . . ?
C26 C25 P2 C14 -66.6(3) . . . . ?
C24 C25 P2 C22 166.2(3) . . . . ?
C26 C25 P2 C22 38.6(4) . . . . ?

_refine_diff_density_max         0.717
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_3Ga_PGaPIrCl2
_database_code_depnum_ccdc_archive 'CCDC 1915114'
loop_
_audit_author_name
_audit_author_address
'Jun Takaya'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-09-10 deposited with the CCDC.	2019-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 Cl3 Ga Ir N3 P2'
_chemical_formula_weight         820.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   11.60990(10)
_cell_length_b                   15.9873(2)
_cell_length_c                   15.7952(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.6470(10)
_cell_angle_gamma                90
_cell_volume                     2930.55(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8985
_cell_measurement_theta_min      3.7980
_cell_measurement_theta_max      73.3870

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    13.506
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

Rint was 0.11259 before and 0.07859 after correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16870
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.809
_diffrn_reflns_theta_max         73.817
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5705
_reflns_number_gt                5263
_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 1.171.40.37a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0603P)²+0.7316P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5705
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.29516(2) 0.44708(2) 0.24434(2) 0.01909(9) Uani 1 1 d . . . . .
Ga1 Ga 0.23607(4) 0.57947(3) 0.29875(3) 0.01857(12) Uani 1 1 d . . . . .
P1 P 0.10255(8) 0.40635(6) 0.24346(6) 0.0231(2) Uani 1 1 d . . . . .
P2 P 0.48307(8) 0.49907(6) 0.24251(6) 0.01920(19) Uani 1 1 d . . . . .
Cl1 Cl 0.29928(9) 0.42116(8) 0.09963(7) 0.0352(2) Uani 1 1 d . . . . .
Cl2 Cl 0.30450(9) 0.43991(6) 0.39440(6) 0.0241(2) Uani 1 1 d . . . . .
Cl3 Cl 0.18862(8) 0.67780(6) 0.20292(6) 0.0266(2) Uani 1 1 d . . . . .
N1 N 0.0679(3) 0.5391(2) 0.3427(2) 0.0192(6) Uani 1 1 d . . . . .
N2 N 0.2094(3) 0.6434(2) 0.3981(2) 0.0210(7) Uani 1 1 d . . . . .
N3 N 0.4061(3) 0.6209(2) 0.34288(19) 0.0189(6) Uani 1 1 d . . . . .
C1 C 0.0188(3) 0.4662(3) 0.3214(3) 0.0228(8) Uani 1 1 d . . . . .
C2 C -0.0837(4) 0.4406(3) 0.3566(3) 0.0247(9) Uani 1 1 d . . . . .
H1 H -0.1179 0.3901 0.3410 0.030 Uiso 1 1 calc R U . . .
C3 C -0.1340(3) 0.4930(3) 0.4161(2) 0.0247(8) Uani 1 1 d . . . . .
H2 H -0.2040 0.4783 0.4391 0.030 Uiso 1 1 calc R U . . .
C4 C -0.0798(4) 0.5669(3) 0.4409(3) 0.0233(8) Uani 1 1 d . . . . .
H3 H -0.1126 0.6018 0.4806 0.028 Uiso 1 1 calc R U . . .
C5 C 0.0240(3) 0.5875(2) 0.4053(2) 0.0206(8) Uani 1 1 d . . . . .
C6 C 0.1066(3) 0.6524(3) 0.4340(2) 0.0220(8) Uani 1 1 d . . . . .
C7 C 0.1179(4) 0.7141(3) 0.4969(2) 0.0242(8) Uani 1 1 d . . . . .
H4 H 0.0601 0.7335 0.5314 0.029 Uiso 1 1 calc R U . . .
C8 C 0.2338(4) 0.7409(3) 0.4982(2) 0.0238(8) Uani 1 1 d . . . . .
H5 H 0.2673 0.7812 0.5335 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2884(3) 0.6946(2) 0.4352(2) 0.0204(7) Uani 1 1 d . . . . .
C10 C 0.4049(3) 0.6780(2) 0.4067(2) 0.0207(8) Uani 1 1 d . . . . .
C11 C 0.5077(4) 0.7065(3) 0.4434(3) 0.0261(8) Uani 1 1 d . . . . .
H6 H 0.5075 0.7461 0.4865 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6103(4) 0.6748(3) 0.4149(3) 0.0273(9) Uani 1 1 d . . . . .
H7 H 0.6799 0.6952 0.4371 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6103(3) 0.6129(3) 0.3532(3) 0.0237(8) Uani 1 1 d . . . . .
H8 H 0.6790 0.5895 0.3356 0.028 Uiso 1 1 calc R U . . .
C14 C 0.5045(3) 0.5867(2) 0.3182(2) 0.0199(7) Uani 1 1 d . . . . .
C15 C 0.0161(4) 0.4229(3) 0.1438(3) 0.0311(9) Uani 1 1 d . . . . .
H9 H 0.0563 0.3943 0.0984 0.037 Uiso 1 1 calc R U . . .
C16 C -0.1049(4) 0.3855(4) 0.1464(3) 0.0381(11) Uani 1 1 d . . . . .
H10 H -0.1455 0.4100 0.1923 0.057 Uiso 1 1 calc R U . . .
H11 H -0.0995 0.3261 0.1545 0.057 Uiso 1 1 calc R U . . .
H12 H -0.1457 0.3970 0.0940 0.057 Uiso 1 1 calc R U . . .
C17 C 0.0112(4) 0.5155(3) 0.1210(3) 0.0380(11) Uani 1 1 d . . . . .
H13 H -0.0320 0.5226 0.0687 0.057 Uiso 1 1 calc R U . . .
H14 H 0.0880 0.5363 0.1147 0.057 Uiso 1 1 calc R U . . .
H15 H -0.0256 0.5458 0.1652 0.057 Uiso 1 1 calc R U . . .
C18 C 0.0800(4) 0.2955(3) 0.2705(3) 0.0317(9) Uani 1 1 d . . . . .
H16 H -0.0031 0.2855 0.2726 0.038 Uiso 1 1 calc R U . . .
C19 C 0.1344(4) 0.2707(3) 0.3555(3) 0.0343(10) Uani 1 1 d . . . . .
H17 H 0.1131 0.2143 0.3688 0.051 Uiso 1 1 calc R U . . .
H18 H 0.1078 0.3077 0.3987 0.051 Uiso 1 1 calc R U . . .
H19 H 0.2167 0.2746 0.3528 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1279(5) 0.2406(3) 0.2007(4) 0.0414(11) Uani 1 1 d . . . . .
H20 H 0.2084 0.2523 0.1948 0.062 Uiso 1 1 calc R U . . .
H21 H 0.0874 0.2523 0.1481 0.062 Uiso 1 1 calc R U . . .
H22 H 0.1180 0.1828 0.2151 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5307(4) 0.5417(3) 0.1401(3) 0.0252(9) Uani 1 1 d . . . . .
H23 H 0.5249 0.4960 0.0988 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6549(4) 0.5722(4) 0.1407(3) 0.0363(10) Uani 1 1 d . . . . .
H24 H 0.6736 0.5909 0.0850 0.054 Uiso 1 1 calc R U . . .
H25 H 0.7055 0.5272 0.1574 0.054 Uiso 1 1 calc R U . . .
H26 H 0.6641 0.6177 0.1800 0.054 Uiso 1 1 calc R U . . .
C23 C 0.4494(4) 0.6105(3) 0.1086(3) 0.0359(10) Uani 1 1 d . . . . .
H27 H 0.4626 0.6603 0.1415 0.054 Uiso 1 1 calc R U . . .
H28 H 0.3711 0.5926 0.1142 0.054 Uiso 1 1 calc R U . . .
H29 H 0.4633 0.6221 0.0501 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5981(3) 0.4240(3) 0.2732(3) 0.0239(8) Uani 1 1 d . . . . .
H30 H 0.6724 0.4529 0.2712 0.029 Uiso 1 1 calc R U . . .
C25 C 0.5845(4) 0.3896(3) 0.3628(3) 0.0322(10) Uani 1 1 d . . . . .
H31 H 0.5135 0.3590 0.3654 0.048 Uiso 1 1 calc R U . . .
H32 H 0.5837 0.4351 0.4024 0.048 Uiso 1 1 calc R U . . .
H33 H 0.6479 0.3530 0.3769 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5979(4) 0.3528(3) 0.2085(3) 0.0330(10) Uani 1 1 d . . . . .
H34 H 0.6557 0.3125 0.2247 0.050 Uiso 1 1 calc R U . . .
H35 H 0.6143 0.3749 0.1536 0.050 Uiso 1 1 calc R U . . .
H36 H 0.5236 0.3264 0.2065 0.050 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 Cl1 2.3249(10) . ?
Ir1 P1 2.3288(10) . ?
Ir1 P2 2.3355(9) . ?
Ir1 Cl2 2.3723(10) . ?
Ir1 Ga1 2.3923(5) . ?
Ga1 N2 1.905(3) . ?
Ga1 N3 2.178(3) . ?
Ga1 N1 2.189(3) . ?
Ga1 Cl3 2.2401(10) . ?
P1 C18 1.844(5) . ?
P1 C1 1.856(4) . ?
P1 C15 1.862(5) . ?
P2 C24 1.851(4) . ?
P2 C21 1.854(4) . ?
P2 C14 1.854(4) . ?
N1 C1 1.335(6) . ?
N1 C5 1.367(5) . ?
N2 C6 1.345(5) . ?
N2 C9 1.351(5) . ?
N3 C14 1.334(5) . ?
N3 C10 1.360(5) . ?
C1 C2 1.389(6) . ?
C2 C3 1.400(6) . ?
C2 H1 0.9300 . ?
C3 C4 1.389(6) . ?
C3 H2 0.9300 . ?
C4 C5 1.383(6) . ?
C4 H3 0.9300 . ?
C5 C6 1.475(6) . ?
C6 C7 1.404(6) . ?
C7 C8 1.412(6) . ?
C7 H4 0.9300 . ?
C8 C9 1.405(6) . ?
C8 H5 0.9300 . ?
C9 C10 1.463(6) . ?
C10 C11 1.388(6) . ?
C11 C12 1.382(6) . ?
C11 H6 0.9300 . ?
C12 C13 1.390(6) . ?
C12 H7 0.9300 . ?
C13 C14 1.397(5) . ?
C13 H8 0.9300 . ?
C15 C17 1.524(7) . ?
C15 C16 1.528(6) . ?
C15 H9 0.9800 . ?
C16 H10 0.9600 . ?
C16 H11 0.9600 . ?
C16 H12 0.9600 . ?
C17 H13 0.9600 . ?
C17 H14 0.9600 . ?
C17 H15 0.9600 . ?
C18 C19 1.520(7) . ?
C18 C20 1.526(6) . ?
C18 H16 0.9800 . ?
C19 H17 0.9600 . ?
C19 H18 0.9600 . ?
C19 H19 0.9600 . ?
C20 H20 0.9600 . ?
C20 H21 0.9600 . ?
C20 H22 0.9600 . ?
C21 C22 1.522(7) . ?
C21 C23 1.525(6) . ?
C21 H23 0.9800 . ?
C22 H24 0.9600 . ?
C22 H25 0.9600 . ?
C22 H26 0.9600 . ?
C23 H27 0.9600 . ?
C23 H28 0.9600 . ?
C23 H29 0.9600 . ?
C24 C26 1.529(6) . ?
C24 C25 1.531(6) . ?
C24 H30 0.9800 . ?
C25 H31 0.9600 . ?
C25 H32 0.9600 . ?
C25 H33 0.9600 . ?
C26 H34 0.9600 . ?
C26 H35 0.9600 . ?
C26 H36 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ir1 P1 89.49(4) . . ?
Cl1 Ir1 P2 90.32(4) . . ?
P1 Ir1 P2 175.27(4) . . ?
Cl1 Ir1 Cl2 166.42(4) . . ?
P1 Ir1 Cl2 90.50(4) . . ?
P2 Ir1 Cl2 90.79(3) . . ?
Cl1 Ir1 Ga1 121.67(4) . . ?
P1 Ir1 Ga1 87.95(3) . . ?
P2 Ir1 Ga1 88.12(3) . . ?
Cl2 Ir1 Ga1 71.89(3) . . ?
N2 Ga1 N3 74.95(13) . . ?
N2 Ga1 N1 74.32(13) . . ?
N3 Ga1 N1 142.84(12) . . ?
N2 Ga1 Cl3 97.89(11) . . ?
N3 Ga1 Cl3 101.89(9) . . ?
N1 Ga1 Cl3 102.55(9) . . ?
N2 Ga1 Ir1 145.64(10) . . ?
N3 Ga1 Ir1 96.74(9) . . ?
N1 Ga1 Ir1 96.92(9) . . ?
Cl3 Ga1 Ir1 116.46(3) . . ?
C18 P1 C1 105.2(2) . . ?
C18 P1 C15 104.8(2) . . ?
C1 P1 C15 102.01(19) . . ?
C18 P1 Ir1 114.21(15) . . ?
C1 P1 Ir1 111.89(14) . . ?
C15 P1 Ir1 117.38(16) . . ?
C24 P2 C21 103.6(2) . . ?
C24 P2 C14 103.79(19) . . ?
C21 P2 C14 104.32(19) . . ?
C24 P2 Ir1 115.69(14) . . ?
C21 P2 Ir1 116.35(15) . . ?
C14 P2 Ir1 111.64(12) . . ?
C1 N1 C5 120.8(4) . . ?
C1 N1 Ga1 123.7(3) . . ?
C5 N1 Ga1 114.7(3) . . ?
C6 N2 C9 110.6(3) . . ?
C6 N2 Ga1 124.9(3) . . ?
C9 N2 Ga1 124.0(3) . . ?
C14 N3 C10 121.2(3) . . ?
C14 N3 Ga1 123.9(3) . . ?
C10 N3 Ga1 114.4(3) . . ?
N1 C1 C2 121.3(4) . . ?
N1 C1 P1 112.9(3) . . ?
C2 C1 P1 125.7(3) . . ?
C1 C2 C3 118.1(4) . . ?
C1 C2 H1 120.9 . . ?
C3 C2 H1 120.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H2 119.9 . . ?
C2 C3 H2 119.9 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H3 120.6 . . ?
C3 C4 H3 120.6 . . ?
N1 C5 C4 120.4(4) . . ?
N1 C5 C6 111.6(3) . . ?
C4 C5 C6 127.6(4) . . ?
N2 C6 C7 107.9(4) . . ?
N2 C6 C5 111.9(3) . . ?
C7 C6 C5 139.3(4) . . ?
C6 C7 C8 107.1(4) . . ?
C6 C7 H4 126.5 . . ?
C8 C7 H4 126.5 . . ?
C9 C8 C7 106.2(3) . . ?
C9 C8 H5 126.9 . . ?
C7 C8 H5 126.9 . . ?
N2 C9 C8 108.2(3) . . ?
N2 C9 C10 112.2(3) . . ?
C8 C9 C10 138.9(4) . . ?
N3 C10 C11 120.2(4) . . ?
N3 C10 C9 112.3(3) . . ?
C11 C10 C9 127.1(4) . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H6 120.6 . . ?
C10 C11 H6 120.6 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H7 119.8 . . ?
C13 C12 H7 119.8 . . ?
C12 C13 C14 118.2(4) . . ?
C12 C13 H8 120.9 . . ?
C14 C13 H8 120.9 . . ?
N3 C14 C13 120.8(4) . . ?
N3 C14 P2 113.4(3) . . ?
C13 C14 P2 125.5(3) . . ?
C17 C15 C16 111.0(4) . . ?
C17 C15 P1 110.7(3) . . ?
C16 C15 P1 113.3(4) . . ?
C17 C15 H9 107.2 . . ?
C16 C15 H9 107.2 . . ?
P1 C15 H9 107.2 . . ?
C15 C16 H10 109.5 . . ?
C15 C16 H11 109.5 . . ?
H10 C16 H11 109.5 . . ?
C15 C16 H12 109.5 . . ?
H10 C16 H12 109.5 . . ?
H11 C16 H12 109.5 . . ?
C15 C17 H13 109.5 . . ?
C15 C17 H14 109.5 . . ?
H13 C17 H14 109.5 . . ?
C15 C17 H15 109.5 . . ?
H13 C17 H15 109.5 . . ?
H14 C17 H15 109.5 . . ?
C19 C18 C20 109.8(4) . . ?
C19 C18 P1 113.3(3) . . ?
C20 C18 P1 109.2(3) . . ?
C19 C18 H16 108.1 . . ?
C20 C18 H16 108.1 . . ?
P1 C18 H16 108.1 . . ?
C18 C19 H17 109.5 . . ?
C18 C19 H18 109.5 . . ?
H17 C19 H18 109.5 . . ?
C18 C19 H19 109.5 . . ?
H17 C19 H19 109.5 . . ?
H18 C19 H19 109.5 . . ?
C18 C20 H20 109.5 . . ?
C18 C20 H21 109.5 . . ?
H20 C20 H21 109.5 . . ?
C18 C20 H22 109.5 . . ?
H20 C20 H22 109.5 . . ?
H21 C20 H22 109.5 . . ?
C22 C21 C23 110.4(4) . . ?
C22 C21 P2 114.8(3) . . ?
C23 C21 P2 110.7(3) . . ?
C22 C21 H23 106.9 . . ?
C23 C21 H23 106.9 . . ?
P2 C21 H23 106.9 . . ?
C21 C22 H24 109.5 . . ?
C21 C22 H25 109.5 . . ?
H24 C22 H25 109.5 . . ?
C21 C22 H26 109.5 . . ?
H24 C22 H26 109.5 . . ?
H25 C22 H26 109.5 . . ?
C21 C23 H27 109.5 . . ?
C21 C23 H28 109.5 . . ?
H27 C23 H28 109.5 . . ?
C21 C23 H29 109.5 . . ?
H27 C23 H29 109.5 . . ?
H28 C23 H29 109.5 . . ?
C26 C24 C25 110.7(4) . . ?
C26 C24 P2 108.6(3) . . ?
C25 C24 P2 112.5(3) . . ?
C26 C24 H30 108.3 . . ?
C25 C24 H30 108.3 . . ?
P2 C24 H30 108.3 . . ?
C24 C25 H31 109.5 . . ?
C24 C25 H32 109.5 . . ?
H31 C25 H32 109.5 . . ?
C24 C25 H33 109.5 . . ?
H31 C25 H33 109.5 . . ?
H32 C25 H33 109.5 . . ?
C24 C26 H34 109.5 . . ?
C24 C26 H35 109.5 . . ?
H34 C26 H35 109.5 . . ?
C24 C26 H36 109.5 . . ?
H34 C26 H36 109.5 . . ?
H35 C26 H36 109.5 . . ?

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
C5 N1 C1 C2 5.7(6) . . . . ?
Ga1 N1 C1 C2 174.7(3) . . . . ?
C5 N1 C1 P1 -173.7(3) . . . . ?
Ga1 N1 C1 P1 -4.7(4) . . . . ?
C18 P1 C1 N1 146.4(3) . . . . ?
C15 P1 C1 N1 -104.4(3) . . . . ?
Ir1 P1 C1 N1 21.9(3) . . . . ?
C18 P1 C1 C2 -33.0(4) . . . . ?
C15 P1 C1 C2 76.2(4) . . . . ?
Ir1 P1 C1 C2 -157.5(3) . . . . ?
N1 C1 C2 C3 -0.8(6) . . . . ?
P1 C1 C2 C3 178.6(3) . . . . ?
C1 C2 C3 C4 -2.2(6) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C1 N1 C5 C4 -7.7(6) . . . . ?
Ga1 N1 C5 C4 -177.6(3) . . . . ?
C1 N1 C5 C6 164.9(3) . . . . ?
Ga1 N1 C5 C6 -5.0(4) . . . . ?
C3 C4 C5 N1 4.6(6) . . . . ?
C3 C4 C5 C6 -166.7(4) . . . . ?
C9 N2 C6 C7 1.2(5) . . . . ?
Ga1 N2 C6 C7 -170.6(3) . . . . ?
C9 N2 C6 C5 -170.1(3) . . . . ?
Ga1 N2 C6 C5 18.1(5) . . . . ?
N1 C5 C6 N2 -6.3(5) . . . . ?
C4 C5 C6 N2 165.7(4) . . . . ?
N1 C5 C6 C7 -173.6(5) . . . . ?
C4 C5 C6 C7 -1.6(8) . . . . ?
N2 C6 C7 C8 -0.9(5) . . . . ?
C5 C6 C7 C8 166.6(5) . . . . ?
C6 C7 C8 C9 0.3(5) . . . . ?
C6 N2 C9 C8 -1.0(5) . . . . ?
Ga1 N2 C9 C8 170.9(3) . . . . ?
C6 N2 C9 C10 171.5(3) . . . . ?
Ga1 N2 C9 C10 -16.5(5) . . . . ?
C7 C8 C9 N2 0.4(5) . . . . ?
C7 C8 C9 C10 -169.1(5) . . . . ?
C14 N3 C10 C11 4.8(6) . . . . ?
Ga1 N3 C10 C11 176.9(3) . . . . ?
C14 N3 C10 C9 -168.3(3) . . . . ?
Ga1 N3 C10 C9 3.8(4) . . . . ?
N2 C9 C10 N3 6.5(5) . . . . ?
C8 C9 C10 N3 175.7(5) . . . . ?
N2 C9 C10 C11 -166.1(4) . . . . ?
C8 C9 C10 C11 3.1(8) . . . . ?
N3 C10 C11 C12 -1.0(6) . . . . ?
C9 C10 C11 C12 171.0(4) . . . . ?
C10 C11 C12 C13 -2.8(6) . . . . ?
C11 C12 C13 C14 3.0(6) . . . . ?
C10 N3 C14 C13 -4.7(6) . . . . ?
Ga1 N3 C14 C13 -175.9(3) . . . . ?
C10 N3 C14 P2 170.9(3) . . . . ?
Ga1 N3 C14 P2 -0.3(4) . . . . ?
C12 C13 C14 N3 0.7(6) . . . . ?
C12 C13 C14 P2 -174.3(3) . . . . ?
C24 P2 C14 N3 -143.1(3) . . . . ?
C21 P2 C14 N3 108.7(3) . . . . ?
Ir1 P2 C14 N3 -17.8(3) . . . . ?
C24 P2 C14 C13 32.3(4) . . . . ?
C21 P2 C14 C13 -76.0(4) . . . . ?
Ir1 P2 C14 C13 157.5(3) . . . . ?
C18 P1 C15 C17 171.1(3) . . . . ?
C1 P1 C15 C17 61.7(4) . . . . ?
Ir1 P1 C15 C17 -61.0(3) . . . . ?
C18 P1 C15 C16 45.7(4) . . . . ?
C1 P1 C15 C16 -63.7(4) . . . . ?
Ir1 P1 C15 C16 173.7(3) . . . . ?
C1 P1 C18 C19 -67.2(4) . . . . ?
C15 P1 C18 C19 -174.3(3) . . . . ?
Ir1 P1 C18 C19 55.9(4) . . . . ?
C1 P1 C18 C20 170.1(3) . . . . ?
C15 P1 C18 C20 63.0(4) . . . . ?
Ir1 P1 C18 C20 -66.8(4) . . . . ?
C24 P2 C21 C22 -49.8(4) . . . . ?
C14 P2 C21 C22 58.6(4) . . . . ?
Ir1 P2 C21 C22 -178.0(3) . . . . ?
C24 P2 C21 C23 -175.6(3) . . . . ?
C14 P2 C21 C23 -67.2(4) . . . . ?
Ir1 P2 C21 C23 56.3(4) . . . . ?
C21 P2 C24 C26 -64.9(3) . . . . ?
C14 P2 C24 C26 -173.7(3) . . . . ?
Ir1 P2 C24 C26 63.7(3) . . . . ?
C21 P2 C24 C25 172.2(3) . . . . ?
C14 P2 C24 C25 63.5(3) . . . . ?
Ir1 P2 C24 C25 -59.2(3) . . . . ?

_refine_diff_density_max         1.498
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.159

####################################################################### 
# 
# 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_4In_PInPIrH2_BH3
_database_code_depnum_ccdc_archive 'CCDC 1915116'
loop_
_audit_author_name
_audit_author_address
'Jun Takaya'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-09-10 deposited with the CCDC.	2019-09-13 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            'C26 H41 B Cl In Ir N3 P2'
_chemical_formula_weight         810.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 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                   12.3527(2)
_cell_length_b                   15.2698(2)
_cell_length_c                   16.4771(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.009(2)
_cell_angle_gamma                90
_cell_volume                     2987.43(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8993
_cell_measurement_theta_min      3.7170
_cell_measurement_theta_max      73.0180

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    16.646
_shelx_estimated_absorpt_T_min   0.490
_shelx_estimated_absorpt_T_max   0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

Rint was 0.08880 before and 0.06689 after correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18468
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.723
_diffrn_reflns_theta_max         73.925
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5707
_reflns_number_gt                5047
_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 1.171.40.37a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0684P)²+9.3735P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5707
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.68607(3) 0.08524(2) 0.20853(2) 0.06005(13) Uani 1 1 d . . . . .
In1 In 0.84655(4) -0.01481(3) 0.19774(3) 0.05372(15) Uani 1 1 d . . . . .
P1 P 0.66250(17) -0.01180(15) 0.31061(11) 0.0615(5) Uani 1 1 d . . . . .
P2 P 0.7185(2) 0.15931(13) 0.09402(13) 0.0683(5) Uani 1 1 d . . . . .
Cl1 Cl 1.04560(18) 0.00223(14) 0.27483(12) 0.0714(5) Uani 1 1 d . . . . .
N1 N 0.7769(6) -0.1383(4) 0.2505(4) 0.0592(14) Uani 1 1 d . . . . .
N2 N 0.8659(6) -0.1301(4) 0.1299(4) 0.0599(15) Uani 1 1 d . . . . .
N3 N 0.8296(5) 0.0161(4) 0.0566(4) 0.0560(14) Uani 1 1 d . . . . .
C1 C 0.7072(7) -0.1294(6) 0.2991(5) 0.069(2) Uani 1 1 d . . . . .
C2 C 0.6715(10) -0.2018(7) 0.3334(6) 0.091(3) Uani 1 1 d . . . . .
H1 H 0.622667 -0.196030 0.368691 0.110 Uiso 1 1 calc R U . . .
C3 C 0.7082(11) -0.2844(7) 0.3156(7) 0.094(3) Uani 1 1 d . . . . .
H2 H 0.687893 -0.334645 0.342157 0.113 Uiso 1 1 calc R U . . .
C4 C 0.7732(10) -0.2946(6) 0.2604(6) 0.084(3) Uani 1 1 d . . . . .
H3 H 0.795646 -0.350642 0.246008 0.101 Uiso 1 1 calc R U . . .
C5 C 0.8046(8) -0.2164(5) 0.2262(5) 0.069(2) Uani 1 1 d . . . . .
C6 C 0.8587(8) -0.2117(5) 0.1571(5) 0.0649(19) Uani 1 1 d . . . . .
C7 C 0.8784(9) -0.2702(5) 0.0958(6) 0.078(2) Uani 1 1 d . . . . .
H4 H 0.880087 -0.332318 0.098649 0.094 Uiso 1 1 calc R U . . .
C8 C 0.8946(8) -0.2184(5) 0.0305(5) 0.071(2) Uani 1 1 d . . . . .
H5 H 0.909921 -0.238601 -0.019698 0.086 Uiso 1 1 calc R U . . .
C9 C 0.8840(7) -0.1305(5) 0.0530(5) 0.0596(17) Uani 1 1 d . . . . .
C10 C 0.8651(6) -0.0447(5) 0.0109(4) 0.0557(16) Uani 1 1 d . . . . .
C11 C 0.8712(6) -0.0235(5) -0.0698(4) 0.0561(16) Uani 1 1 d . . . . .
H6 H 0.898265 -0.065095 -0.102373 0.067 Uiso 1 1 calc R U . . .
C12 C 0.8383(6) 0.0571(5) -0.1016(5) 0.0607(17) Uani 1 1 d . . . . .
H7 H 0.846395 0.073082 -0.155341 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7920(7) 0.1174(5) -0.0555(4) 0.0592(16) Uani 1 1 d . . . . .
H8 H 0.765541 0.173042 -0.078385 0.071 Uiso 1 1 calc R U . . .
C14 C 0.7863(7) 0.0932(5) 0.0239(5) 0.0574(17) Uani 1 1 d . . . . .
C15 C 0.7390(8) 0.0110(7) 0.4224(6) 0.081(2) Uani 1 1 d . . . . .
H9 H 0.732695 0.075303 0.431699 0.097 Uiso 1 1 calc R U . . .
C16 C 0.8635(9) -0.0095(13) 0.4358(7) 0.143(7) Uani 1 1 d . . . . .
H10 H 0.908036 0.020931 0.486446 0.215 Uiso 1 1 calc R U . . .
H11 H 0.886993 0.010263 0.386673 0.215 Uiso 1 1 calc R U . . .
H12 H 0.875580 -0.072756 0.443020 0.215 Uiso 1 1 calc R U . . .
C17 C 0.6982(10) -0.0359(8) 0.4894(5) 0.091(3) Uani 1 1 d . . . . .
H13 H 0.707790 -0.099178 0.484389 0.136 Uiso 1 1 calc R U . . .
H14 H 0.618359 -0.022635 0.481656 0.136 Uiso 1 1 calc R U . . .
H15 H 0.742014 -0.016178 0.545396 0.136 Uiso 1 1 calc R U . . .
C18 C 0.5156(8) -0.0283(8) 0.3154(6) 0.084(3) Uani 1 1 d . . . . .
H16 H 0.516275 -0.072678 0.360096 0.101 Uiso 1 1 calc R U . . .
C19 C 0.4696(10) 0.0566(10) 0.3395(7) 0.119(5) Uani 1 1 d . . . . .
H17 H 0.456596 0.097855 0.292249 0.179 Uiso 1 1 calc R U . . .
H18 H 0.523907 0.081699 0.388968 0.179 Uiso 1 1 calc R U . . .
H19 H 0.398367 0.045151 0.352921 0.179 Uiso 1 1 calc R U . . .
C20 C 0.4424(9) -0.0622(11) 0.2328(7) 0.119(5) Uani 1 1 d . . . . .
H20 H 0.372381 -0.085627 0.241065 0.179 Uiso 1 1 calc R U . . .
H21 H 0.482293 -0.108728 0.211814 0.179 Uiso 1 1 calc R U . . .
H22 H 0.424836 -0.014357 0.191561 0.179 Uiso 1 1 calc R U . . .
C21 C 0.8064(14) 0.2570(7) 0.1169(8) 0.105(4) Uani 1 1 d . . . . .
H23 H 0.784943 0.291514 0.161640 0.126 Uiso 1 1 calc R U . . .
C22 C 0.820(2) 0.3161(11) 0.0533(10) 0.189(10) Uani 1 1 d . . . . .
H24 H 0.837514 0.374745 0.077618 0.284 Uiso 1 1 calc R U . . .
H25 H 0.750605 0.318199 0.007066 0.284 Uiso 1 1 calc R U . . .
H26 H 0.882258 0.295947 0.031543 0.284 Uiso 1 1 calc R U . . .
C23 C 0.9267(16) 0.2317(10) 0.1488(10) 0.149(7) Uani 1 1 d . . . . .
H27 H 0.947410 0.194033 0.107343 0.224 Uiso 1 1 calc R U . . .
H28 H 0.938494 0.200004 0.202254 0.224 Uiso 1 1 calc R U . . .
H29 H 0.973741 0.284500 0.158001 0.224 Uiso 1 1 calc R U . . .
C24 C 0.5902(11) 0.1952(8) 0.0125(7) 0.098(4) Uani 1 1 d . . . . .
H30 H 0.614883 0.219854 -0.035706 0.117 Uiso 1 1 calc R U . . .
C25 C 0.5109(10) 0.1224(10) -0.0211(8) 0.111(4) Uani 1 1 d . . . . .
H31 H 0.474944 0.103574 0.022042 0.167 Uiso 1 1 calc R U . . .
H32 H 0.552285 0.073201 -0.036363 0.167 Uiso 1 1 calc R U . . .
H33 H 0.453129 0.142461 -0.071279 0.167 Uiso 1 1 calc R U . . .
C26 C 0.5358(17) 0.2694(11) 0.0491(11) 0.177(9) Uani 1 1 d . . . . .
H34 H 0.480523 0.299435 0.003347 0.265 Uiso 1 1 calc R U . . .
H35 H 0.593921 0.311138 0.078155 0.265 Uiso 1 1 calc R U . . .
H36 H 0.498048 0.245474 0.089269 0.265 Uiso 1 1 calc R U . . .
B1 B 0.6831(13) 0.2048(6) 0.2889(6) 0.086(4) Uani 1 1 d . . . . .
H1A H 0.671543 0.196539 0.359093 0.6(3) Uiso 1 1 calc R . . . .
H1B H 0.693067 0.277130 0.261759 0.7(4) Uiso 1 1 calc R . . . .
H37 H 0.637(6) 0.010(5) 0.147(5) 0.054(19) 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 B1 2.263(8) . ?
Ir1 P1 2.3194(19) . ?
Ir1 P2 2.3274(19) . ?
Ir1 In1 2.5474(6) . ?
Ir1 H37 1.55(7) . ?
In1 N2 2.134(5) . ?
In1 N3 2.325(6) . ?
In1 N1 2.338(6) . ?
In1 Cl1 2.450(2) . ?
P1 C18 1.854(9) . ?
P1 C15 1.856(9) . ?
P1 C1 1.904(9) . ?
P2 C21 1.823(11) . ?
P2 C24 1.855(12) . ?
P2 C14 1.895(7) . ?
N1 C5 1.332(10) . ?
N1 C1 1.334(10) . ?
N2 C6 1.335(9) . ?
N2 C9 1.346(9) . ?
N3 C14 1.343(9) . ?
N3 C10 1.344(9) . ?
C1 C2 1.369(12) . ?
C2 C3 1.399(15) . ?
C2 H1 0.9500 . ?
C3 C4 1.378(14) . ?
C3 H2 0.9500 . ?
C4 C5 1.418(11) . ?
C4 H3 0.9500 . ?
C5 C6 1.472(11) . ?
C6 C7 1.419(11) . ?
C7 C8 1.393(11) . ?
C7 H4 0.9500 . ?
C8 C9 1.408(10) . ?
C8 H5 0.9500 . ?
C9 C10 1.470(11) . ?
C10 C11 1.392(10) . ?
C11 C12 1.355(11) . ?
C11 H6 0.9500 . ?
C12 C13 1.412(10) . ?
C12 H7 0.9500 . ?
C13 C14 1.379(10) . ?
C13 H8 0.9500 . ?
C15 C17 1.514(13) . ?
C15 C16 1.525(15) . ?
C15 H9 1.0000 . ?
C16 H10 0.9800 . ?
C16 H11 0.9800 . ?
C16 H12 0.9800 . ?
C17 H13 0.9800 . ?
C17 H14 0.9800 . ?
C17 H15 0.9800 . ?
C18 C20 1.503(15) . ?
C18 C19 1.512(17) . ?
C18 H16 1.0000 . ?
C19 H17 0.9800 . ?
C19 H18 0.9800 . ?
C19 H19 0.9800 . ?
C20 H20 0.9800 . ?
C20 H21 0.9800 . ?
C20 H22 0.9800 . ?
C21 C22 1.428(17) . ?
C21 C23 1.48(2) . ?
C21 H23 1.0000 . ?
C22 H24 0.9800 . ?
C22 H25 0.9800 . ?
C22 H26 0.9800 . ?
C23 H27 0.9800 . ?
C23 H28 0.9800 . ?
C23 H29 0.9800 . ?
C24 C25 1.484(18) . ?
C24 C26 1.523(15) . ?
C24 H30 1.0000 . ?
C25 H31 0.9800 . ?
C25 H32 0.9800 . ?
C25 H33 0.9800 . ?
C26 H34 0.9800 . ?
C26 H35 0.9800 . ?
C26 H36 0.9800 . ?
B1 H1A 1.2100 . ?
B1 H1B 1.2100 . ?

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 Ir1 P1 93.8(2) . . ?
B1 Ir1 P2 96.7(2) . . ?
P1 Ir1 P2 169.26(7) . . ?
B1 Ir1 In1 131.6(4) . . ?
P1 Ir1 In1 85.60(5) . . ?
P2 Ir1 In1 85.62(6) . . ?
B1 Ir1 H37 157(3) . . ?
P1 Ir1 H37 84(3) . . ?
P2 Ir1 H37 87(3) . . ?
In1 Ir1 H37 71(3) . . ?
N2 In1 N3 68.7(2) . . ?
N2 In1 N1 68.6(2) . . ?
N3 In1 N1 126.5(2) . . ?
N2 In1 Cl1 96.8(2) . . ?
N3 In1 Cl1 107.31(16) . . ?
N1 In1 Cl1 108.20(18) . . ?
N2 In1 Ir1 137.14(19) . . ?
N3 In1 Ir1 95.21(15) . . ?
N1 In1 Ir1 94.85(16) . . ?
Cl1 In1 Ir1 126.09(5) . . ?
C18 P1 C15 102.7(4) . . ?
C18 P1 C1 101.0(5) . . ?
C15 P1 C1 101.2(4) . . ?
C18 P1 Ir1 115.9(3) . . ?
C15 P1 Ir1 117.9(3) . . ?
C1 P1 Ir1 115.6(2) . . ?
C21 P2 C24 104.4(7) . . ?
C21 P2 C14 102.9(4) . . ?
C24 P2 C14 98.6(4) . . ?
C21 P2 Ir1 117.2(4) . . ?
C24 P2 Ir1 115.3(4) . . ?
C14 P2 Ir1 116.1(2) . . ?
C5 N1 C1 122.2(7) . . ?
C5 N1 In1 117.3(5) . . ?
C1 N1 In1 120.4(5) . . ?
C6 N2 C9 110.9(6) . . ?
C6 N2 In1 124.5(5) . . ?
C9 N2 In1 124.6(5) . . ?
C14 N3 C10 122.4(6) . . ?
C14 N3 In1 119.7(4) . . ?
C10 N3 In1 117.8(5) . . ?
N1 C1 C2 120.0(8) . . ?
N1 C1 P1 114.1(6) . . ?
C2 C1 P1 125.8(7) . . ?
C1 C2 C3 118.8(8) . . ?
C1 C2 H1 120.6 . . ?
C3 C2 H1 120.6 . . ?
C4 C3 C2 121.4(8) . . ?
C4 C3 H2 119.3 . . ?
C2 C3 H2 119.3 . . ?
C3 C4 C5 116.1(9) . . ?
C3 C4 H3 121.9 . . ?
C5 C4 H3 121.9 . . ?
N1 C5 C4 120.8(7) . . ?
N1 C5 C6 113.4(6) . . ?
C4 C5 C6 125.5(8) . . ?
N2 C6 C7 107.9(7) . . ?
N2 C6 C5 113.0(7) . . ?
C7 C6 C5 136.3(7) . . ?
C8 C7 C6 106.4(7) . . ?
C8 C7 H4 126.8 . . ?
C6 C7 H4 126.8 . . ?
C7 C8 C9 107.1(7) . . ?
C7 C8 H5 126.4 . . ?
C9 C8 H5 126.4 . . ?
N2 C9 C8 107.6(6) . . ?
N2 C9 C10 113.3(6) . . ?
C8 C9 C10 137.7(7) . . ?
N3 C10 C11 119.1(7) . . ?
N3 C10 C9 112.7(6) . . ?
C11 C10 C9 128.0(6) . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H6 120.3 . . ?
C10 C11 H6 120.3 . . ?
C11 C12 C13 120.5(7) . . ?
C11 C12 H7 119.8 . . ?
C13 C12 H7 119.8 . . ?
C14 C13 C12 118.0(7) . . ?
C14 C13 H8 121.0 . . ?
C12 C13 H8 121.0 . . ?
N3 C14 C13 119.8(6) . . ?
N3 C14 P2 114.6(5) . . ?
C13 C14 P2 125.6(6) . . ?
C17 C15 C16 108.8(10) . . ?
C17 C15 P1 117.0(8) . . ?
C16 C15 P1 108.8(7) . . ?
C17 C15 H9 107.3 . . ?
C16 C15 H9 107.3 . . ?
P1 C15 H9 107.3 . . ?
C15 C16 H10 109.5 . . ?
C15 C16 H11 109.5 . . ?
H10 C16 H11 109.5 . . ?
C15 C16 H12 109.5 . . ?
H10 C16 H12 109.5 . . ?
H11 C16 H12 109.5 . . ?
C15 C17 H13 109.5 . . ?
C15 C17 H14 109.5 . . ?
H13 C17 H14 109.5 . . ?
C15 C17 H15 109.5 . . ?
H13 C17 H15 109.5 . . ?
H14 C17 H15 109.5 . . ?
C20 C18 C19 110.9(10) . . ?
C20 C18 P1 111.1(6) . . ?
C19 C18 P1 109.8(8) . . ?
C20 C18 H16 108.3 . . ?
C19 C18 H16 108.3 . . ?
P1 C18 H16 108.3 . . ?
C18 C19 H17 109.5 . . ?
C18 C19 H18 109.5 . . ?
H17 C19 H18 109.5 . . ?
C18 C19 H19 109.5 . . ?
H17 C19 H19 109.5 . . ?
H18 C19 H19 109.5 . . ?
C18 C20 H20 109.5 . . ?
C18 C20 H21 109.5 . . ?
H20 C20 H21 109.5 . . ?
C18 C20 H22 109.5 . . ?
H20 C20 H22 109.5 . . ?
H21 C20 H22 109.5 . . ?
C22 C21 C23 96.5(15) . . ?
C22 C21 P2 123.4(12) . . ?
C23 C21 P2 110.0(9) . . ?
C22 C21 H23 108.6 . . ?
C23 C21 H23 108.6 . . ?
P2 C21 H23 108.6 . . ?
C21 C22 H24 109.5 . . ?
C21 C22 H25 109.5 . . ?
H24 C22 H25 109.5 . . ?
C21 C22 H26 109.5 . . ?
H24 C22 H26 109.5 . . ?
H25 C22 H26 109.5 . . ?
C21 C23 H27 109.5 . . ?
C21 C23 H28 109.5 . . ?
H27 C23 H28 109.5 . . ?
C21 C23 H29 109.5 . . ?
H27 C23 H29 109.5 . . ?
H28 C23 H29 109.5 . . ?
C25 C24 C26 112.8(13) . . ?
C25 C24 P2 113.1(7) . . ?
C26 C24 P2 108.4(11) . . ?
C25 C24 H30 107.4 . . ?
C26 C24 H30 107.4 . . ?
P2 C24 H30 107.4 . . ?
C24 C25 H31 109.5 . . ?
C24 C25 H32 109.5 . . ?
H31 C25 H32 109.5 . . ?
C24 C25 H33 109.5 . . ?
H31 C25 H33 109.5 . . ?
H32 C25 H33 109.5 . . ?
C24 C26 H34 109.5 . . ?
C24 C26 H35 109.5 . . ?
H34 C26 H35 109.5 . . ?
C24 C26 H36 109.5 . . ?
H34 C26 H36 109.5 . . ?
H35 C26 H36 109.5 . . ?
Ir1 B1 H1A 120.0 . . ?
Ir1 B1 H1B 120.0 . . ?
H1A B1 H1B 120.0 . . ?

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
C5 N1 C1 C2 7.3(14) . . . . ?
In1 N1 C1 C2 -176.5(8) . . . . ?
C5 N1 C1 P1 -170.7(7) . . . . ?
In1 N1 C1 P1 5.4(8) . . . . ?
N1 C1 C2 C3 -0.9(16) . . . . ?
P1 C1 C2 C3 176.9(9) . . . . ?
C1 C2 C3 C4 -4.2(18) . . . . ?
C2 C3 C4 C5 2.9(18) . . . . ?
C1 N1 C5 C4 -8.7(14) . . . . ?
In1 N1 C5 C4 175.1(8) . . . . ?
C1 N1 C5 C6 165.8(8) . . . . ?
In1 N1 C5 C6 -10.5(10) . . . . ?
C3 C4 C5 N1 3.4(16) . . . . ?
C3 C4 C5 C6 -170.3(10) . . . . ?
C9 N2 C6 C7 2.7(11) . . . . ?
In1 N2 C6 C7 -178.9(6) . . . . ?
C9 N2 C6 C5 -161.8(8) . . . . ?
In1 N2 C6 C5 16.6(11) . . . . ?
N1 C5 C6 N2 -2.4(12) . . . . ?
C4 C5 C6 N2 171.8(9) . . . . ?
N1 C5 C6 C7 -160.8(10) . . . . ?
C4 C5 C6 C7 13.4(19) . . . . ?
N2 C6 C7 C8 -1.4(11) . . . . ?
C5 C6 C7 C8 157.8(11) . . . . ?
C6 C7 C8 C9 -0.3(11) . . . . ?
C6 N2 C9 C8 -2.9(10) . . . . ?
In1 N2 C9 C8 178.7(6) . . . . ?
C6 N2 C9 C10 165.9(7) . . . . ?
In1 N2 C9 C10 -12.5(10) . . . . ?
C7 C8 C9 N2 1.9(11) . . . . ?
C7 C8 C9 C10 -162.7(10) . . . . ?
C14 N3 C10 C11 8.5(11) . . . . ?
In1 N3 C10 C11 -170.9(5) . . . . ?
C14 N3 C10 C9 -166.5(7) . . . . ?
In1 N3 C10 C9 14.1(8) . . . . ?
N2 C9 C10 N3 -2.3(10) . . . . ?
C8 C9 C10 N3 161.7(10) . . . . ?
N2 C9 C10 C11 -176.8(8) . . . . ?
C8 C9 C10 C11 -12.8(16) . . . . ?
N3 C10 C11 C12 -1.9(11) . . . . ?
C9 C10 C11 C12 172.3(8) . . . . ?
C10 C11 C12 C13 -3.7(12) . . . . ?
C11 C12 C13 C14 2.9(12) . . . . ?
C10 N3 C14 C13 -9.3(11) . . . . ?
In1 N3 C14 C13 170.0(6) . . . . ?
C10 N3 C14 P2 169.6(6) . . . . ?
In1 N3 C14 P2 -11.0(8) . . . . ?
C12 C13 C14 N3 3.5(11) . . . . ?
C12 C13 C14 P2 -175.3(6) . . . . ?
C21 P2 C14 N3 116.3(7) . . . . ?
C24 P2 C14 N3 -136.7(7) . . . . ?
Ir1 P2 C14 N3 -13.0(7) . . . . ?
C21 P2 C14 C13 -64.8(9) . . . . ?
C24 P2 C14 C13 42.2(8) . . . . ?
Ir1 P2 C14 C13 165.9(6) . . . . ?
C18 P1 C15 C17 34.0(9) . . . . ?
C1 P1 C15 C17 -70.1(8) . . . . ?
Ir1 P1 C15 C17 162.8(7) . . . . ?
C18 P1 C15 C16 157.7(10) . . . . ?
C1 P1 C15 C16 53.7(10) . . . . ?
Ir1 P1 C15 C16 -73.5(11) . . . . ?
C15 P1 C18 C20 -170.7(9) . . . . ?
C1 P1 C18 C20 -66.5(9) . . . . ?
Ir1 P1 C18 C20 59.2(10) . . . . ?
C15 P1 C18 C19 66.2(7) . . . . ?
C1 P1 C18 C19 170.4(6) . . . . ?
Ir1 P1 C18 C19 -63.8(7) . . . . ?
C24 P2 C21 C22 -41.7(16) . . . . ?
C14 P2 C21 C22 60.8(16) . . . . ?
Ir1 P2 C21 C22 -170.5(14) . . . . ?
C24 P2 C21 C23 -154.4(9) . . . . ?
C14 P2 C21 C23 -51.8(10) . . . . ?
Ir1 P2 C21 C23 76.8(9) . . . . ?
C21 P2 C24 C25 174.6(8) . . . . ?
C14 P2 C24 C25 68.8(8) . . . . ?
Ir1 P2 C24 C25 -55.4(8) . . . . ?
C21 P2 C24 C26 -59.5(10) . . . . ?
C14 P2 C24 C26 -165.3(9) . . . . ?
Ir1 P2 C24 C26 70.5(10) . . . . ?

_refine_diff_density_max         2.575
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_3In_PInPIrCl2
_database_code_depnum_ccdc_archive 'CCDC 1915115'
loop_
_audit_author_name
_audit_author_address
'Jun Takaya'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-09-10 deposited with the CCDC.	2019-09-13 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            'C26 H36 Cl3 In Ir N3 P2'
_chemical_formula_weight         865.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   11.55730(10)
_cell_length_b                   16.21090(10)
_cell_length_c                   16.27450(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3049.10(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9476
_cell_measurement_theta_min      3.8140
_cell_measurement_theta_max      73.7150

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    17.941
_shelx_estimated_absorpt_T_min   0.267
_shelx_estimated_absorpt_T_max   0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

Rint was 0.06658 before and 0.03993 after correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9996
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.849
_diffrn_reflns_theta_max         73.879
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 0.934
_reflns_number_total             5442
_reflns_number_gt                5392
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.639
_reflns_Friedel_fraction_max     0.782
_reflns_Friedel_fraction_full    0.851

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+1.8631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.398(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5442
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0524
_refine_ls_wR_factor_gt          0.0523
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.44785(2) 0.03546(2) 0.05379(2) 0.01773(7) Uani 1 1 d . . . . .
In1 In 0.52139(3) -0.01559(2) -0.08267(2) 0.01824(9) Uani 1 1 d . . . . .
P1 P 0.64184(11) 0.03541(9) 0.09643(7) 0.0212(2) Uani 1 1 d . . . . .
P2 P 0.26259(11) 0.03074(9) -0.00477(7) 0.0199(2) Uani 1 1 d . . . . .
Cl1 Cl 0.44179(12) 0.17888(8) 0.05824(10) 0.0322(3) Uani 1 1 d . . . . .
Cl2 Cl 0.44280(13) -0.10933(8) 0.07196(7) 0.0275(3) Uani 1 1 d . . . . .
Cl3 Cl 0.57979(12) 0.06605(9) -0.19818(8) 0.0296(3) Uani 1 1 d . . . . .
N1 N 0.6893(4) -0.0713(3) -0.0267(3) 0.0201(9) Uani 1 1 d . . . . .
N2 N 0.5531(5) -0.1307(3) -0.1346(3) 0.0273(10) Uani 1 1 d . . . . .
N3 N 0.3466(4) -0.0785(3) -0.1154(3) 0.0217(9) Uani 1 1 d . . . . .
C1 C 0.7300(4) -0.0471(3) 0.0469(3) 0.0200(10) Uani 1 1 d . . . . .
C2 C 0.8259(5) -0.0863(4) 0.0815(3) 0.0255(11) Uani 1 1 d . . . . .
H1 H 0.856314 -0.068825 0.132813 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8757(5) -0.1514(4) 0.0390(4) 0.0283(12) Uani 1 1 d . . . . .
H2 H 0.943590 -0.176706 0.060130 0.034 Uiso 1 1 calc R U . . .
C4 C 0.8282(5) -0.1800(3) -0.0334(4) 0.0269(12) Uani 1 1 d . . . . .
H3 H 0.860956 -0.225881 -0.061254 0.032 Uiso 1 1 calc R U . . .
C5 C 0.7305(5) -0.1399(3) -0.0647(3) 0.0229(11) Uani 1 1 d . . . . .
C6 C 0.6545(5) -0.1707(3) -0.1308(3) 0.0256(11) Uani 1 1 d . . . . .
C7 C 0.6453(6) -0.2433(4) -0.1767(4) 0.0317(13) Uani 1 1 d . . . . .
H4 H 0.704360 -0.282907 -0.186084 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5305(6) -0.2459(3) -0.2065(3) 0.0315(13) Uani 1 1 d . . . . .
H5 H 0.497361 -0.287793 -0.239925 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4749(5) -0.1749(3) -0.1773(3) 0.0264(12) Uani 1 1 d . . . . .
C10 C 0.3546(6) -0.1488(3) -0.1614(3) 0.0260(12) Uani 1 1 d . . . . .
C11 C 0.2552(6) -0.1945(4) -0.1785(4) 0.0310(13) Uani 1 1 d . . . . .
H6 H 0.258851 -0.241217 -0.213620 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1523(6) -0.1710(4) -0.1441(4) 0.0348(14) Uani 1 1 d . . . . .
H7 H 0.083771 -0.201173 -0.155955 0.042 Uiso 1 1 calc R U . . .
C13 C 0.1475(5) -0.1028(4) -0.0914(4) 0.0313(12) Uani 1 1 d . . . . .
H8 H 0.077050 -0.087788 -0.065367 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2468(5) -0.0577(3) -0.0781(3) 0.0244(11) Uani 1 1 d . . . . .
C15 C 0.7247(5) 0.1303(4) 0.0728(4) 0.0315(13) Uani 1 1 d . . . . .
H9 H 0.680946 0.177635 0.096934 0.038 Uiso 1 1 calc R U . . .
C16 C 0.8460(6) 0.1320(4) 0.1099(5) 0.0393(16) Uani 1 1 d . . . . .
H10 H 0.889597 0.083746 0.091087 0.059 Uiso 1 1 calc R U . . .
H11 H 0.840330 0.131015 0.170008 0.059 Uiso 1 1 calc R U . . .
H12 H 0.885895 0.182420 0.092544 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7296(6) 0.1441(4) -0.0203(4) 0.0359(14) Uani 1 1 d . . . . .
H13 H 0.777015 0.192779 -0.032122 0.054 Uiso 1 1 calc R U . . .
H14 H 0.651119 0.152738 -0.041369 0.054 Uiso 1 1 calc R U . . .
H15 H 0.763799 0.095622 -0.046809 0.054 Uiso 1 1 calc R U . . .
C18 C 0.6622(5) 0.0189(5) 0.2077(3) 0.0348(14) Uani 1 1 d . . . . .
H16 H 0.746616 0.022987 0.220475 0.042 Uiso 1 1 calc R U . . .
C19 C 0.6186(6) -0.0655(5) 0.2359(4) 0.0428(18) Uani 1 1 d . . . . .
H17 H 0.632469 -0.071772 0.294997 0.064 Uiso 1 1 calc R U . . .
H18 H 0.659822 -0.108904 0.205979 0.064 Uiso 1 1 calc R U . . .
H19 H 0.535433 -0.069898 0.224872 0.064 Uiso 1 1 calc R U . . .
C20 C 0.5991(7) 0.0879(6) 0.2532(4) 0.052(2) Uani 1 1 d . . . . .
H20 H 0.517009 0.087232 0.238050 0.078 Uiso 1 1 calc R U . . .
H21 H 0.632984 0.141168 0.238067 0.078 Uiso 1 1 calc R U . . .
H22 H 0.606737 0.079487 0.312547 0.078 Uiso 1 1 calc R U . . .
C21 C 0.2156(5) 0.1211(3) -0.0661(3) 0.0263(11) Uani 1 1 d . . . . .
H23 H 0.220607 0.170202 -0.028994 0.032 Uiso 1 1 calc R U . . .
C22 C 0.0905(5) 0.1161(4) -0.0955(4) 0.0355(14) Uani 1 1 d . . . . .
H24 H 0.072234 0.164933 -0.128529 0.053 Uiso 1 1 calc R U . . .
H25 H 0.038679 0.113819 -0.047849 0.053 Uiso 1 1 calc R U . . .
H26 H 0.080187 0.066377 -0.128889 0.053 Uiso 1 1 calc R U . . .
C23 C 0.2982(6) 0.1372(4) -0.1373(4) 0.0324(14) Uani 1 1 d . . . . .
H27 H 0.298260 0.089492 -0.174364 0.049 Uiso 1 1 calc R U . . .
H28 H 0.376542 0.146000 -0.115961 0.049 Uiso 1 1 calc R U . . .
H29 H 0.273060 0.186318 -0.167500 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1448(5) 0.0182(4) 0.0709(3) 0.0284(12) Uani 1 1 d . . . . .
H30 H 0.069745 0.015347 0.040470 0.034 Uiso 1 1 calc R U . . .
C25 C 0.1582(7) -0.0607(5) 0.1212(4) 0.048(2) Uani 1 1 d . . . . .
H31 H 0.231355 -0.058825 0.151625 0.073 Uiso 1 1 calc R U . . .
H32 H 0.158321 -0.108431 0.084261 0.073 Uiso 1 1 calc R U . . .
H33 H 0.093689 -0.065398 0.159928 0.073 Uiso 1 1 calc R U . . .
C26 C 0.1429(6) 0.0945(5) 0.1258(4) 0.0447(18) Uani 1 1 d . . . . .
H34 H 0.080012 0.089421 0.165911 0.067 Uiso 1 1 calc R U . . .
H35 H 0.130445 0.143722 0.092011 0.067 Uiso 1 1 calc R U . . .
H36 H 0.216896 0.099280 0.154787 0.067 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 Cl1 2.3271(12) . ?
Ir1 P2 2.3449(12) . ?
Ir1 P1 2.3469(12) . ?
Ir1 Cl2 2.3666(12) . ?
Ir1 In1 2.5177(4) . ?
In1 N2 2.081(4) . ?
In1 N3 2.325(5) . ?
In1 N1 2.326(5) . ?
In1 Cl3 2.3961(12) . ?
P1 C18 1.846(6) . ?
P1 C15 1.852(6) . ?
P1 C1 1.865(5) . ?
P2 C24 1.847(5) . ?
P2 C21 1.854(6) . ?
P2 C14 1.875(6) . ?
N1 C1 1.345(7) . ?
N1 C5 1.358(7) . ?
N2 C6 1.341(8) . ?
N2 C9 1.346(7) . ?
N3 C14 1.346(8) . ?
N3 C10 1.368(7) . ?
C1 C2 1.396(8) . ?
C2 C3 1.385(8) . ?
C2 H1 0.9500 . ?
C3 C4 1.380(9) . ?
C3 H2 0.9500 . ?
C4 C5 1.399(8) . ?
C4 H3 0.9500 . ?
C5 C6 1.476(8) . ?
C6 C7 1.399(8) . ?
C7 C8 1.413(10) . ?
C7 H4 0.9500 . ?
C8 C9 1.402(8) . ?
C8 H5 0.9500 . ?
C9 C10 1.476(9) . ?
C10 C11 1.394(9) . ?
C11 C12 1.369(10) . ?
C11 H6 0.9500 . ?
C12 C13 1.401(9) . ?
C12 H7 0.9500 . ?
C13 C14 1.377(8) . ?
C13 H8 0.9500 . ?
C15 C16 1.527(9) . ?
C15 C17 1.532(9) . ?
C15 H9 1.0000 . ?
C16 H10 0.9800 . ?
C16 H11 0.9800 . ?
C16 H12 0.9800 . ?
C17 H13 0.9800 . ?
C17 H14 0.9800 . ?
C17 H15 0.9800 . ?
C18 C20 1.525(10) . ?
C18 C19 1.529(11) . ?
C18 H16 1.0000 . ?
C19 H17 0.9800 . ?
C19 H18 0.9800 . ?
C19 H19 0.9800 . ?
C20 H20 0.9800 . ?
C20 H21 0.9800 . ?
C20 H22 0.9800 . ?
C21 C22 1.525(8) . ?
C21 C23 1.525(8) . ?
C21 H23 1.0000 . ?
C22 H24 0.9800 . ?
C22 H25 0.9800 . ?
C22 H26 0.9800 . ?
C23 H27 0.9800 . ?
C23 H28 0.9800 . ?
C23 H29 0.9800 . ?
C24 C25 1.526(9) . ?
C24 C26 1.526(9) . ?
C24 H30 1.0000 . ?
C25 H31 0.9800 . ?
C25 H32 0.9800 . ?
C25 H33 0.9800 . ?
C26 H34 0.9800 . ?
C26 H35 0.9800 . ?
C26 H36 0.9800 . ?

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
Cl1 Ir1 P2 91.02(5) . . ?
Cl1 Ir1 P1 91.14(5) . . ?
P2 Ir1 P1 172.95(4) . . ?
Cl1 Ir1 Cl2 170.50(5) . . ?
P2 Ir1 Cl2 89.76(5) . . ?
P1 Ir1 Cl2 89.21(5) . . ?
Cl1 Ir1 In1 111.47(4) . . ?
P2 Ir1 In1 86.50(3) . . ?
P1 Ir1 In1 86.46(3) . . ?
Cl2 Ir1 In1 78.02(3) . . ?
N2 In1 N3 70.54(19) . . ?
N2 In1 N1 70.36(18) . . ?
N3 In1 N1 130.14(16) . . ?
N2 In1 Cl3 97.30(14) . . ?
N3 In1 Cl3 107.89(11) . . ?
N1 In1 Cl3 106.65(12) . . ?
N2 In1 Ir1 135.44(13) . . ?
N3 In1 Ir1 93.03(11) . . ?
N1 In1 Ir1 93.68(11) . . ?
Cl3 In1 Ir1 127.27(4) . . ?
C18 P1 C15 105.0(3) . . ?
C18 P1 C1 104.5(3) . . ?
C15 P1 C1 102.9(3) . . ?
C18 P1 Ir1 114.32(19) . . ?
C15 P1 Ir1 115.6(2) . . ?
C1 P1 Ir1 113.23(17) . . ?
C24 P2 C21 103.3(3) . . ?
C24 P2 C14 105.6(3) . . ?
C21 P2 C14 103.5(2) . . ?
C24 P2 Ir1 113.93(18) . . ?
C21 P2 Ir1 117.4(2) . . ?
C14 P2 Ir1 111.89(18) . . ?
C1 N1 C5 121.4(5) . . ?
C1 N1 In1 121.8(4) . . ?
C5 N1 In1 115.6(4) . . ?
C6 N2 C9 110.7(5) . . ?
C6 N2 In1 124.6(4) . . ?
C9 N2 In1 124.6(4) . . ?
C14 N3 C10 120.9(5) . . ?
C14 N3 In1 122.1(4) . . ?
C10 N3 In1 115.6(4) . . ?
N1 C1 C2 120.3(5) . . ?
N1 C1 P1 113.8(4) . . ?
C2 C1 P1 125.9(4) . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 H1 120.8 . . ?
C1 C2 H1 120.8 . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H2 119.5 . . ?
C2 C3 H2 119.5 . . ?
C3 C4 C5 118.4(5) . . ?
C3 C4 H3 120.8 . . ?
C5 C4 H3 120.8 . . ?
N1 C5 C4 119.9(5) . . ?
N1 C5 C6 113.6(5) . . ?
C4 C5 C6 126.0(5) . . ?
N2 C6 C7 108.3(6) . . ?
N2 C6 C5 113.0(5) . . ?
C7 C6 C5 136.1(6) . . ?
C6 C7 C8 106.3(5) . . ?
C6 C7 H4 126.8 . . ?
C8 C7 H4 126.8 . . ?
C9 C8 C7 106.8(5) . . ?
C9 C8 H5 126.6 . . ?
C7 C8 H5 126.6 . . ?
N2 C9 C8 107.7(5) . . ?
N2 C9 C10 113.0(5) . . ?
C8 C9 C10 136.6(5) . . ?
N3 C10 C11 119.7(6) . . ?
N3 C10 C9 113.5(5) . . ?
C11 C10 C9 126.1(5) . . ?
C12 C11 C10 119.2(6) . . ?
C12 C11 H6 120.4 . . ?
C10 C11 H6 120.4 . . ?
C11 C12 C13 120.2(6) . . ?
C11 C12 H7 119.9 . . ?
C13 C12 H7 119.9 . . ?
C14 C13 C12 118.9(6) . . ?
C14 C13 H8 120.6 . . ?
C12 C13 H8 120.6 . . ?
N3 C14 C13 120.7(5) . . ?
N3 C14 P2 113.3(4) . . ?
C13 C14 P2 125.9(5) . . ?
C16 C15 C17 110.8(6) . . ?
C16 C15 P1 114.1(5) . . ?
C17 C15 P1 110.2(4) . . ?
C16 C15 H9 107.1 . . ?
C17 C15 H9 107.1 . . ?
P1 C15 H9 107.1 . . ?
C15 C16 H10 109.5 . . ?
C15 C16 H11 109.5 . . ?
H10 C16 H11 109.5 . . ?
C15 C16 H12 109.5 . . ?
H10 C16 H12 109.5 . . ?
H11 C16 H12 109.5 . . ?
C15 C17 H13 109.5 . . ?
C15 C17 H14 109.5 . . ?
H13 C17 H14 109.5 . . ?
C15 C17 H15 109.5 . . ?
H13 C17 H15 109.5 . . ?
H14 C17 H15 109.5 . . ?
C20 C18 C19 110.7(6) . . ?
C20 C18 P1 108.0(5) . . ?
C19 C18 P1 112.5(4) . . ?
C20 C18 H16 108.5 . . ?
C19 C18 H16 108.5 . . ?
P1 C18 H16 108.5 . . ?
C18 C19 H17 109.5 . . ?
C18 C19 H18 109.5 . . ?
H17 C19 H18 109.5 . . ?
C18 C19 H19 109.5 . . ?
H17 C19 H19 109.5 . . ?
H18 C19 H19 109.5 . . ?
C18 C20 H20 109.5 . . ?
C18 C20 H21 109.5 . . ?
H20 C20 H21 109.5 . . ?
C18 C20 H22 109.5 . . ?
H20 C20 H22 109.5 . . ?
H21 C20 H22 109.5 . . ?
C22 C21 C23 111.4(5) . . ?
C22 C21 P2 113.9(4) . . ?
C23 C21 P2 111.1(4) . . ?
C22 C21 H23 106.7 . . ?
C23 C21 H23 106.7 . . ?
P2 C21 H23 106.7 . . ?
C21 C22 H24 109.5 . . ?
C21 C22 H25 109.5 . . ?
H24 C22 H25 109.5 . . ?
C21 C22 H26 109.5 . . ?
H24 C22 H26 109.5 . . ?
H25 C22 H26 109.5 . . ?
C21 C23 H27 109.5 . . ?
C21 C23 H28 109.5 . . ?
H27 C23 H28 109.5 . . ?
C21 C23 H29 109.5 . . ?
H27 C23 H29 109.5 . . ?
H28 C23 H29 109.5 . . ?
C25 C24 C26 111.5(6) . . ?
C25 C24 P2 112.0(5) . . ?
C26 C24 P2 108.2(4) . . ?
C25 C24 H30 108.3 . . ?
C26 C24 H30 108.3 . . ?
P2 C24 H30 108.3 . . ?
C24 C25 H31 109.5 . . ?
C24 C25 H32 109.5 . . ?
H31 C25 H32 109.5 . . ?
C24 C25 H33 109.5 . . ?
H31 C25 H33 109.5 . . ?
H32 C25 H33 109.5 . . ?
C24 C26 H34 109.5 . . ?
C24 C26 H35 109.5 . . ?
H34 C26 H35 109.5 . . ?
C24 C26 H36 109.5 . . ?
H34 C26 H36 109.5 . . ?
H35 C26 H36 109.5 . . ?

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
C5 N1 C1 C2 7.9(8) . . . . ?
In1 N1 C1 C2 175.0(4) . . . . ?
C5 N1 C1 P1 -168.5(4) . . . . ?
In1 N1 C1 P1 -1.4(5) . . . . ?
C18 P1 C1 N1 151.0(4) . . . . ?
C15 P1 C1 N1 -99.6(4) . . . . ?
Ir1 P1 C1 N1 25.9(4) . . . . ?
C18 P1 C1 C2 -25.2(5) . . . . ?
C15 P1 C1 C2 84.2(5) . . . . ?
Ir1 P1 C1 C2 -150.3(4) . . . . ?
N1 C1 C2 C3 -1.4(8) . . . . ?
P1 C1 C2 C3 174.6(4) . . . . ?
C1 C2 C3 C4 -3.6(8) . . . . ?
C2 C3 C4 C5 2.2(8) . . . . ?
C1 N1 C5 C4 -9.3(8) . . . . ?
In1 N1 C5 C4 -177.2(4) . . . . ?
C1 N1 C5 C6 162.8(5) . . . . ?
In1 N1 C5 C6 -5.0(6) . . . . ?
C3 C4 C5 N1 4.1(8) . . . . ?
C3 C4 C5 C6 -167.0(5) . . . . ?
C9 N2 C6 C7 3.1(7) . . . . ?
In1 N2 C6 C7 -176.3(4) . . . . ?
C9 N2 C6 C5 -161.7(5) . . . . ?
In1 N2 C6 C5 18.9(7) . . . . ?
N1 C5 C6 N2 -7.1(7) . . . . ?
C4 C5 C6 N2 164.5(5) . . . . ?
N1 C5 C6 C7 -166.1(6) . . . . ?
C4 C5 C6 C7 5.5(11) . . . . ?
N2 C6 C7 C8 -1.8(7) . . . . ?
C5 C6 C7 C8 157.8(6) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C6 N2 C9 C8 -3.2(7) . . . . ?
In1 N2 C9 C8 176.3(4) . . . . ?
C6 N2 C9 C10 161.3(5) . . . . ?
In1 N2 C9 C10 -19.2(6) . . . . ?
C7 C8 C9 N2 1.9(6) . . . . ?
C7 C8 C9 C10 -157.1(6) . . . . ?
C14 N3 C10 C11 8.0(8) . . . . ?
In1 N3 C10 C11 174.9(4) . . . . ?
C14 N3 C10 C9 -163.1(5) . . . . ?
In1 N3 C10 C9 3.8(6) . . . . ?
N2 C9 C10 N3 8.1(7) . . . . ?
C8 C9 C10 N3 166.4(6) . . . . ?
N2 C9 C10 C11 -162.3(5) . . . . ?
C8 C9 C10 C11 -4.0(10) . . . . ?
N3 C10 C11 C12 -4.5(8) . . . . ?
C9 C10 C11 C12 165.4(6) . . . . ?
C10 C11 C12 C13 -0.9(9) . . . . ?
C11 C12 C13 C14 3.0(9) . . . . ?
C10 N3 C14 C13 -5.9(8) . . . . ?
In1 N3 C14 C13 -172.0(4) . . . . ?
C10 N3 C14 P2 170.4(4) . . . . ?
In1 N3 C14 P2 4.3(5) . . . . ?
C12 C13 C14 N3 0.4(9) . . . . ?
C12 C13 C14 P2 -175.4(4) . . . . ?
C24 P2 C14 N3 -154.5(4) . . . . ?
C21 P2 C14 N3 97.3(4) . . . . ?
Ir1 P2 C14 N3 -30.0(4) . . . . ?
C24 P2 C14 C13 21.6(6) . . . . ?
C21 P2 C14 C13 -86.6(5) . . . . ?
Ir1 P2 C14 C13 146.0(5) . . . . ?
C18 P1 C15 C16 46.4(5) . . . . ?
C1 P1 C15 C16 -62.7(5) . . . . ?
Ir1 P1 C15 C16 173.4(4) . . . . ?
C18 P1 C15 C17 171.8(4) . . . . ?
C1 P1 C15 C17 62.7(5) . . . . ?
Ir1 P1 C15 C17 -61.3(5) . . . . ?
C15 P1 C18 C20 68.3(5) . . . . ?
C1 P1 C18 C20 176.2(5) . . . . ?
Ir1 P1 C18 C20 -59.4(6) . . . . ?
C15 P1 C18 C19 -169.3(4) . . . . ?
C1 P1 C18 C19 -61.4(5) . . . . ?
Ir1 P1 C18 C19 62.9(5) . . . . ?
C24 P2 C21 C22 -48.6(5) . . . . ?
C14 P2 C21 C22 61.3(5) . . . . ?
Ir1 P2 C21 C22 -174.9(4) . . . . ?
C24 P2 C21 C23 -175.3(4) . . . . ?
C14 P2 C21 C23 -65.4(5) . . . . ?
Ir1 P2 C21 C23 58.4(5) . . . . ?
C21 P2 C24 C25 172.4(5) . . . . ?
C14 P2 C24 C25 64.1(5) . . . . ?
Ir1 P2 C24 C25 -59.1(5) . . . . ?
C21 P2 C24 C26 -64.3(5) . . . . ?
C14 P2 C24 C26 -172.6(4) . . . . ?
Ir1 P2 C24 C26 64.2(5) . . . . ?

_refine_diff_density_max         1.493
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_2In_PInP
_database_code_depnum_ccdc_archive 'CCDC 1915113'
loop_
_audit_author_name
_audit_author_address
'Jun Takaya'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-09-10 deposited with the CCDC.	2019-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 Cl2 In N3 P2'
_chemical_formula_weight         638.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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                   14.7258(11)
_cell_length_b                   13.1925(5)
_cell_length_c                   16.6583(10)
_cell_angle_alpha                90
_cell_angle_beta                 116.132(8)
_cell_angle_gamma                90
_cell_volume                     2905.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3593
_cell_measurement_theta_min      2.4470
_cell_measurement_theta_max      27.0150

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.127
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.27318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10621
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.058
_diffrn_reflns_theta_max         23.498
_diffrn_reflns_theta_full        23.498
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             4086
_reflns_number_gt                3043
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4086
_refine_ls_number_parameters     315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
In1 In 0.24808(3) 0.65566(3) 0.31062(2) 0.02945(16) Uani 1 1 d . . . . .
Cl1 Cl 0.37636(12) 0.76591(10) 0.31733(10) 0.0406(4) Uani 1 1 d . . . . .
Cl2 Cl 0.09429(11) 0.61374(10) 0.18845(8) 0.0323(3) Uani 1 1 d . . . . .
P1 P 0.10629(12) 0.88878(11) 0.23334(9) 0.0300(4) Uani 1 1 d . . . . .
P2 P 0.33297(12) 0.51436(11) 0.17185(10) 0.0338(4) Uani 1 1 d . . . . .
N1 N 0.2691(3) 0.5947(3) 0.4329(3) 0.0322(12) Uani 1 1 d . . . . .
N2 N 0.1707(3) 0.7658(3) 0.3793(3) 0.0263(11) Uani 1 1 d . . . . .
N3 N 0.3415(4) 0.4971(3) 0.3364(3) 0.0332(12) Uani 1 1 d . . . . .
C1 C 0.1207(4) 0.8536(4) 0.3466(3) 0.0293(13) Uani 1 1 d . . . . .
C2 C 0.0824(4) 0.9099(4) 0.3949(3) 0.0342(14) Uani 1 1 d . . . . .
H1 H 0.0478 0.9718 0.3715 0.041 Uiso 1 1 calc R U . . .
C3 C 0.0947(4) 0.8757(4) 0.4771(4) 0.0393(15) Uani 1 1 d . . . . .
H2 H 0.0690 0.9138 0.5110 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1442(4) 0.7864(5) 0.5096(4) 0.0365(15) Uani 1 1 d . . . . .
H3 H 0.1524 0.7617 0.5660 0.044 Uiso 1 1 calc R U . . .
C5 C 0.1822(4) 0.7324(4) 0.4607(3) 0.0323(14) Uani 1 1 d . . . . .
C6 C 0.2370(5) 0.6375(4) 0.4893(4) 0.0365(15) Uani 1 1 d . . . . .
C7 C 0.2676(5) 0.5766(5) 0.5653(4) 0.0422(16) Uani 1 1 d . . . . .
H4 H 0.2555 0.5887 0.6161 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3194(5) 0.4944(5) 0.5521(4) 0.0434(17) Uani 1 1 d . . . . .
H5 H 0.3486 0.4391 0.5918 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3201(4) 0.5091(4) 0.4690(4) 0.0344(15) Uani 1 1 d . . . . .
C10 C 0.3657(4) 0.4579(4) 0.4190(4) 0.0341(15) Uani 1 1 d . . . . .
C11 C 0.4335(5) 0.3776(4) 0.4518(4) 0.0456(17) Uani 1 1 d . . . . .
H6 H 0.4483 0.3491 0.5086 0.055 Uiso 1 1 calc R U . . .
C12 C 0.4787(5) 0.3399(4) 0.4021(4) 0.0506(19) Uani 1 1 d . . . . .
H7 H 0.5270 0.2868 0.4249 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4531(5) 0.3801(4) 0.3174(4) 0.0440(17) Uani 1 1 d . . . . .
H8 H 0.4840 0.3547 0.2821 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3825(4) 0.4570(4) 0.2852(4) 0.0355(15) Uani 1 1 d . . . . .
C15 C 0.1366(5) 1.0267(4) 0.2524(4) 0.0470(17) Uani 1 1 d . . . . .
H9 H 0.0966 1.0561 0.2821 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2477(6) 1.0387(6) 0.3148(5) 0.078(3) Uani 1 1 d . . . . .
H10 H 0.2881 1.0105 0.2865 0.116 Uiso 1 1 calc R U . . .
H11 H 0.2634 1.0025 0.3707 0.116 Uiso 1 1 calc R U . . .
H12 H 0.2636 1.1108 0.3274 0.116 Uiso 1 1 calc R U . . .
C17 C 0.1079(6) 1.0822(5) 0.1647(5) 0.059(2) Uani 1 1 d . . . . .
H13 H 0.1269 1.1538 0.1768 0.089 Uiso 1 1 calc R U . . .
H14 H 0.0348 1.0769 0.1276 0.089 Uiso 1 1 calc R U . . .
H15 H 0.1437 1.0519 0.1330 0.089 Uiso 1 1 calc R U . . .
C18 C -0.0347(4) 0.8913(4) 0.1665(4) 0.0366(15) Uani 1 1 d . . . . .
H16 H -0.0600 0.9595 0.1736 0.044 Uiso 1 1 calc R U . . .
C19 C -0.0905(5) 0.8108(5) 0.1929(4) 0.0460(16) Uani 1 1 d . . . . .
H17 H -0.1624 0.8119 0.1508 0.069 Uiso 1 1 calc R U . . .
H18 H -0.0827 0.8247 0.2534 0.069 Uiso 1 1 calc R U . . .
H19 H -0.0622 0.7439 0.1916 0.069 Uiso 1 1 calc R U . . .
C20 C -0.0574(5) 0.8773(5) 0.0689(4) 0.0538(18) Uani 1 1 d . . . . .
H20 H -0.0346 0.8100 0.0606 0.081 Uiso 1 1 calc R U . . .
H21 H -0.0219 0.9294 0.0517 0.081 Uiso 1 1 calc R U . . .
H22 H -0.1304 0.8834 0.0315 0.081 Uiso 1 1 calc R U . . .
C21 C 0.4491(5) 0.5304(4) 0.1553(4) 0.0410(16) Uani 1 1 d . . . . .
H23 H 0.4890 0.4660 0.1705 0.049 Uiso 1 1 calc R U . . .
C22 C 0.5115(5) 0.6149(5) 0.2167(4) 0.0523(18) Uani 1 1 d . . . . .
H24 H 0.5749 0.6226 0.2115 0.078 Uiso 1 1 calc R U . . .
H25 H 0.5266 0.5983 0.2786 0.078 Uiso 1 1 calc R U . . .
H26 H 0.4733 0.6785 0.1996 0.078 Uiso 1 1 calc R U . . .
C23 C 0.4185(5) 0.5586(5) 0.0579(4) 0.060(2) Uani 1 1 d . . . . .
H27 H 0.3707 0.6154 0.0408 0.090 Uiso 1 1 calc R U . . .
H28 H 0.3864 0.5002 0.0196 0.090 Uiso 1 1 calc R U . . .
H29 H 0.4787 0.5785 0.0508 0.090 Uiso 1 1 calc R U . . .
C24 C 0.2670(4) 0.4050(4) 0.0986(4) 0.0382(15) Uani 1 1 d . . . . .
H30 H 0.2333 0.4327 0.0364 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3304(5) 0.3150(4) 0.0947(5) 0.058(2) Uani 1 1 d . . . . .
H31 H 0.3577 0.2788 0.1519 0.087 Uiso 1 1 calc R U . . .
H32 H 0.3863 0.3395 0.0831 0.087 Uiso 1 1 calc R U . . .
H33 H 0.2879 0.2689 0.0467 0.087 Uiso 1 1 calc R U . . .
C26 C 0.1824(5) 0.3691(4) 0.1198(5) 0.0524(18) Uani 1 1 d . . . . .
H34 H 0.1395 0.3212 0.0738 0.079 Uiso 1 1 calc R U . . .
H35 H 0.1418 0.4274 0.1211 0.079 Uiso 1 1 calc R U . . .
H36 H 0.2113 0.3356 0.1783 0.079 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
In1 N1 2.082(4) . ?
In1 Cl1 2.3474(15) . ?
In1 Cl2 2.3488(14) . ?
In1 N2 2.422(4) . ?
In1 N3 2.435(4) . ?
P1 C1 1.862(5) . ?
P1 C15 1.867(6) . ?
P1 C18 1.875(6) . ?
P2 C14 1.859(6) . ?
P2 C21 1.861(6) . ?
P2 C24 1.863(6) . ?
N1 C9 1.343(7) . ?
N1 C6 1.349(7) . ?
N2 C1 1.352(6) . ?
N2 C5 1.364(6) . ?
N3 C14 1.352(7) . ?
N3 C10 1.362(7) . ?
C1 C2 1.385(7) . ?
C2 C3 1.376(7) . ?
C2 H1 0.9500 . ?
C3 C4 1.365(8) . ?
C3 H2 0.9500 . ?
C4 C5 1.373(8) . ?
C4 H3 0.9500 . ?
C5 C6 1.451(8) . ?
C6 C7 1.397(7) . ?
C7 C8 1.400(8) . ?
C7 H4 0.9500 . ?
C8 C9 1.402(8) . ?
C8 H5 0.9500 . ?
C9 C10 1.447(8) . ?
C10 C11 1.392(8) . ?
C11 C12 1.363(9) . ?
C11 H6 0.9500 . ?
C12 C13 1.395(9) . ?
C12 H7 0.9500 . ?
C13 C14 1.381(8) . ?
C13 H8 0.9500 . ?
C15 C16 1.511(9) . ?
C15 C17 1.519(8) . ?
C15 H9 1.0000 . ?
C16 H10 0.9800 . ?
C16 H11 0.9800 . ?
C16 H12 0.9800 . ?
C17 H13 0.9800 . ?
C17 H14 0.9800 . ?
C17 H15 0.9800 . ?
C18 C20 1.520(8) . ?
C18 C19 1.520(8) . ?
C18 H16 1.0000 . ?
C19 H17 0.9800 . ?
C19 H18 0.9800 . ?
C19 H19 0.9800 . ?
C20 H20 0.9800 . ?
C20 H21 0.9800 . ?
C20 H22 0.9800 . ?
C21 C22 1.518(8) . ?
C21 C23 1.526(9) . ?
C21 H23 1.0000 . ?
C22 H24 0.9800 . ?
C22 H25 0.9800 . ?
C22 H26 0.9800 . ?
C23 H27 0.9800 . ?
C23 H28 0.9800 . ?
C23 H29 0.9800 . ?
C24 C26 1.512(8) . ?
C24 C25 1.530(8) . ?
C24 H30 1.0000 . ?
C25 H31 0.9800 . ?
C25 H32 0.9800 . ?
C25 H33 0.9800 . ?
C26 H34 0.9800 . ?
C26 H35 0.9800 . ?
C26 H36 0.9800 . ?

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
N1 In1 Cl1 115.01(13) . . ?
N1 In1 Cl2 115.34(13) . . ?
Cl1 In1 Cl2 129.48(5) . . ?
N1 In1 N2 70.62(16) . . ?
Cl1 In1 N2 98.18(10) . . ?
Cl2 In1 N2 94.33(10) . . ?
N1 In1 N3 70.50(17) . . ?
Cl1 In1 N3 98.25(12) . . ?
Cl2 In1 N3 101.82(11) . . ?
N2 In1 N3 141.13(15) . . ?
C1 P1 C15 99.1(3) . . ?
C1 P1 C18 102.0(3) . . ?
C15 P1 C18 101.7(3) . . ?
C14 P2 C21 102.8(3) . . ?
C14 P2 C24 102.0(2) . . ?
C21 P2 C24 103.9(3) . . ?
C9 N1 C6 109.8(4) . . ?
C9 N1 In1 125.2(4) . . ?
C6 N1 In1 124.9(3) . . ?
C1 N2 C5 119.0(5) . . ?
C1 N2 In1 127.6(3) . . ?
C5 N2 In1 113.5(3) . . ?
C14 N3 C10 119.9(5) . . ?
C14 N3 In1 126.8(3) . . ?
C10 N3 In1 112.4(4) . . ?
N2 C1 C2 121.0(5) . . ?
N2 C1 P1 114.9(4) . . ?
C2 C1 P1 124.1(4) . . ?
C3 C2 C1 119.6(5) . . ?
C3 C2 H1 120.2 . . ?
C1 C2 H1 120.2 . . ?
C4 C3 C2 119.4(6) . . ?
C4 C3 H2 120.3 . . ?
C2 C3 H2 120.3 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H3 120.0 . . ?
C5 C4 H3 120.0 . . ?
N2 C5 C4 121.2(5) . . ?
N2 C5 C6 114.3(5) . . ?
C4 C5 C6 124.5(5) . . ?
N1 C6 C7 108.6(5) . . ?
N1 C6 C5 116.6(5) . . ?
C7 C6 C5 134.8(6) . . ?
C6 C7 C8 106.5(5) . . ?
C6 C7 H4 126.8 . . ?
C8 C7 H4 126.8 . . ?
C7 C8 C9 106.8(5) . . ?
C7 C8 H5 126.6 . . ?
C9 C8 H5 126.6 . . ?
N1 C9 C8 108.3(5) . . ?
N1 C9 C10 116.3(5) . . ?
C8 C9 C10 135.3(5) . . ?
N3 C10 C11 120.5(6) . . ?
N3 C10 C9 115.0(5) . . ?
C11 C10 C9 124.4(5) . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 H6 120.1 . . ?
C10 C11 H6 120.1 . . ?
C11 C12 C13 119.2(6) . . ?
C11 C12 H7 120.4 . . ?
C13 C12 H7 120.4 . . ?
C14 C13 C12 119.7(6) . . ?
C14 C13 H8 120.2 . . ?
C12 C13 H8 120.2 . . ?
N3 C14 C13 120.7(5) . . ?
N3 C14 P2 113.4(4) . . ?
C13 C14 P2 125.9(5) . . ?
C16 C15 C17 111.6(6) . . ?
C16 C15 P1 108.9(5) . . ?
C17 C15 P1 111.2(4) . . ?
C16 C15 H9 108.3 . . ?
C17 C15 H9 108.3 . . ?
P1 C15 H9 108.3 . . ?
C15 C16 H10 109.5 . . ?
C15 C16 H11 109.5 . . ?
H10 C16 H11 109.5 . . ?
C15 C16 H12 109.5 . . ?
H10 C16 H12 109.5 . . ?
H11 C16 H12 109.5 . . ?
C15 C17 H13 109.5 . . ?
C15 C17 H14 109.5 . . ?
H13 C17 H14 109.5 . . ?
C15 C17 H15 109.5 . . ?
H13 C17 H15 109.5 . . ?
H14 C17 H15 109.5 . . ?
C20 C18 C19 109.4(5) . . ?
C20 C18 P1 107.3(4) . . ?
C19 C18 P1 114.5(4) . . ?
C20 C18 H16 108.5 . . ?
C19 C18 H16 108.5 . . ?
P1 C18 H16 108.5 . . ?
C18 C19 H17 109.5 . . ?
C18 C19 H18 109.5 . . ?
H17 C19 H18 109.5 . . ?
C18 C19 H19 109.5 . . ?
H17 C19 H19 109.5 . . ?
H18 C19 H19 109.5 . . ?
C18 C20 H20 109.5 . . ?
C18 C20 H21 109.5 . . ?
H20 C20 H21 109.5 . . ?
C18 C20 H22 109.5 . . ?
H20 C20 H22 109.5 . . ?
H21 C20 H22 109.5 . . ?
C22 C21 C23 110.2(5) . . ?
C22 C21 P2 107.9(4) . . ?
C23 C21 P2 108.9(4) . . ?
C22 C21 H23 109.9 . . ?
C23 C21 H23 109.9 . . ?
P2 C21 H23 109.9 . . ?
C21 C22 H24 109.5 . . ?
C21 C22 H25 109.5 . . ?
H24 C22 H25 109.5 . . ?
C21 C22 H26 109.5 . . ?
H24 C22 H26 109.5 . . ?
H25 C22 H26 109.5 . . ?
C21 C23 H27 109.5 . . ?
C21 C23 H28 109.5 . . ?
H27 C23 H28 109.5 . . ?
C21 C23 H29 109.5 . . ?
H27 C23 H29 109.5 . . ?
H28 C23 H29 109.5 . . ?
C26 C24 C25 110.3(5) . . ?
C26 C24 P2 109.6(4) . . ?
C25 C24 P2 118.5(4) . . ?
C26 C24 H30 105.9 . . ?
C25 C24 H30 105.9 . . ?
P2 C24 H30 105.9 . . ?
C24 C25 H31 109.5 . . ?
C24 C25 H32 109.5 . . ?
H31 C25 H32 109.5 . . ?
C24 C25 H33 109.5 . . ?
H31 C25 H33 109.5 . . ?
H32 C25 H33 109.5 . . ?
C24 C26 H34 109.5 . . ?
C24 C26 H35 109.5 . . ?
H34 C26 H35 109.5 . . ?
C24 C26 H36 109.5 . . ?
H34 C26 H36 109.5 . . ?
H35 C26 H36 109.5 . . ?

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
C5 N2 C1 C2 0.6(8) . . . . ?
In1 N2 C1 C2 -178.4(4) . . . . ?
C5 N2 C1 P1 -178.1(4) . . . . ?
In1 N2 C1 P1 2.9(6) . . . . ?
C15 P1 C1 N2 -136.8(4) . . . . ?
C18 P1 C1 N2 119.0(4) . . . . ?
C15 P1 C1 C2 44.5(5) . . . . ?
C18 P1 C1 C2 -59.6(5) . . . . ?
N2 C1 C2 C3 -0.5(8) . . . . ?
P1 C1 C2 C3 178.1(4) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
C1 N2 C5 C4 -0.1(8) . . . . ?
In1 N2 C5 C4 179.1(4) . . . . ?
C1 N2 C5 C6 -180.0(5) . . . . ?
In1 N2 C5 C6 -0.8(5) . . . . ?
C3 C4 C5 N2 -0.7(8) . . . . ?
C3 C4 C5 C6 179.3(5) . . . . ?
C9 N1 C6 C7 -0.5(6) . . . . ?
In1 N1 C6 C7 -178.1(4) . . . . ?
C9 N1 C6 C5 178.7(5) . . . . ?
In1 N1 C6 C5 1.1(7) . . . . ?
N2 C5 C6 N1 0.0(7) . . . . ?
C4 C5 C6 N1 -179.9(5) . . . . ?
N2 C5 C6 C7 178.9(6) . . . . ?
C4 C5 C6 C7 -1.0(10) . . . . ?
N1 C6 C7 C8 -0.3(7) . . . . ?
C5 C6 C7 C8 -179.3(6) . . . . ?
C6 C7 C8 C9 1.0(7) . . . . ?
C6 N1 C9 C8 1.2(6) . . . . ?
In1 N1 C9 C8 178.8(4) . . . . ?
C6 N1 C9 C10 -175.8(5) . . . . ?
In1 N1 C9 C10 1.8(7) . . . . ?
C7 C8 C9 N1 -1.4(6) . . . . ?
C7 C8 C9 C10 174.8(6) . . . . ?
C14 N3 C10 C11 0.9(8) . . . . ?
In1 N3 C10 C11 -168.9(4) . . . . ?
C14 N3 C10 C9 178.0(5) . . . . ?
In1 N3 C10 C9 8.2(6) . . . . ?
N1 C9 C10 N3 -7.1(7) . . . . ?
C8 C9 C10 N3 177.0(6) . . . . ?
N1 C9 C10 C11 169.9(5) . . . . ?
C8 C9 C10 C11 -6.0(10) . . . . ?
N3 C10 C11 C12 2.2(8) . . . . ?
C9 C10 C11 C12 -174.7(6) . . . . ?
C10 C11 C12 C13 -2.5(9) . . . . ?
C11 C12 C13 C14 -0.2(9) . . . . ?
C10 N3 C14 C13 -3.6(8) . . . . ?
In1 N3 C14 C13 164.6(4) . . . . ?
C10 N3 C14 P2 175.7(4) . . . . ?
In1 N3 C14 P2 -16.1(6) . . . . ?
C12 C13 C14 N3 3.3(8) . . . . ?
C12 C13 C14 P2 -176.0(4) . . . . ?
C21 P2 C14 N3 137.1(4) . . . . ?
C24 P2 C14 N3 -115.4(4) . . . . ?
C21 P2 C14 C13 -43.6(5) . . . . ?
C24 P2 C14 C13 63.9(5) . . . . ?
C1 P1 C15 C16 69.5(5) . . . . ?
C18 P1 C15 C16 173.8(5) . . . . ?
C1 P1 C15 C17 -167.1(5) . . . . ?
C18 P1 C15 C17 -62.7(5) . . . . ?
C1 P1 C18 C20 -157.8(4) . . . . ?
C15 P1 C18 C20 100.1(4) . . . . ?
C1 P1 C18 C19 -36.3(5) . . . . ?
C15 P1 C18 C19 -138.4(4) . . . . ?
C14 P2 C21 C22 -70.9(4) . . . . ?
C24 P2 C21 C22 -176.9(4) . . . . ?
C14 P2 C21 C23 169.5(4) . . . . ?
C24 P2 C21 C23 63.5(5) . . . . ?
C14 P2 C24 C26 61.5(5) . . . . ?
C21 P2 C24 C26 168.1(4) . . . . ?
C14 P2 C24 C25 -66.3(5) . . . . ?
C21 P2 C24 C25 40.4(6) . . . . ?

_refine_diff_density_max         0.867
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.097

