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

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

data_irpip2
_database_code_depnum_ccdc_archive 'CCDC 2176315'
loop_
_audit_author_name
_audit_author_address
'Taku Wakabayashi'
;Nagoya University
Japan
;
_audit_update_record             
;
2022-06-01 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H39 Cl Ir N2 P2, C24 H20 B, C H2 Cl2'
_chemical_formula_sum            'C49 H61 B Cl3 Ir N2 P2'
_chemical_formula_weight         1049.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         C56H59IrBClN2P2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.7305(2)
_cell_length_b                   13.2336(2)
_cell_length_c                   14.6639(2)
_cell_angle_alpha                81.1450(10)
_cell_angle_beta                 79.3760(10)
_cell_angle_gamma                76.0240(10)
_cell_volume                     2340.65(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30644
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      31.4430
_cell_measurement_theta_min      2.8350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.127
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'fluorescent light yellow'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
17 0 -3 0.0708
0 -17 4 0.0535
-17 -4 4 0.0470
-1 17 -3 0.0707
-2 -2 -21 0.0696
2 1 21 0.1059

_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.127
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
16.6540 -0.4357 -2.5476 0.7707 -0.2805 0.5722
0.1556 -17.3201 3.5291 0.6645 -0.2418 -0.7071
-16.7852 -4.3864 3.5577 -0.5936 0.2160 -0.7752
-1.0669 17.1523 -3.3503 -0.6994 0.2545 0.6679
-2.1011 -1.7148 -20.6017 0.3251 0.8933 0.3104
1.8082 1.3714 20.5586 -0.3227 -0.8866 -0.3315

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62197
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.791
_diffrn_reflns_theta_min         2.550
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -29.00   0.50    2.12    --    1.30  45.00 150.00   82
  2  ω    -20.00   9.00   0.50    2.12    --    1.30  45.00 150.00   58
  3  ω     13.00  89.00   0.50    2.12    --    1.30  45.00 150.00  152
  4  ω    -62.00  90.00   0.50    2.12    --    1.30  45.00  30.00  304
  5  ω     46.00  78.00   0.50    2.12    --    1.30  45.00  90.00   64
  6  ω    -80.00 -34.00   0.50    2.12    --    1.30  45.00  60.00   92
  7  ω    -36.00  -9.00   0.50    2.12    --    1.30  45.00   0.00   54
  8  ω      9.00  44.00   0.50    2.12    --    1.30  45.00   0.00   70
  9  ω     -6.00  21.00   0.50    2.12    --    1.30  45.00 120.00   54
 10  ω    -85.00  52.00   0.50    2.12    --    2.70  45.00  90.00  274
;
_diffrn_measurement_device       'fixed Chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0426402000
_diffrn_orient_matrix_UB_12      -0.0413804000
_diffrn_orient_matrix_UB_13      -0.0166858000
_diffrn_orient_matrix_UB_21      -0.0230447000
_diffrn_orient_matrix_UB_22      0.0053103000
_diffrn_orient_matrix_UB_23      -0.0414511000
_diffrn_orient_matrix_UB_31      0.0320460000
_diffrn_orient_matrix_UB_32      0.0367545000
_diffrn_orient_matrix_UB_33      -0.0213943000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12512
_reflns_number_total             13598
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         13598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+0.9060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C22(H22), C10(H10), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C6(H6A,H6B), C49(H49A,H49B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C14(H14), C15(H15), C36(H36), C16(H16), C45(H45),
 C41(H41), C40(H40), C44(H44), C48(H48), C32(H32), C26(H26), C30(H30), C47(H47),
  C46(H46), C33(H33), C42(H42), C38(H38), C39(H39), C35(H35), C27(H27),
 C29(H29), C34(H34), C28(H28)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C24(H24A,H24B,H24C),
 C23(H23A,H23B,H23C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.30423(2) 0.13339(2) 0.30191(2) 0.01520(3) Uani 1 1 d . . . . .
P1 P 0.33003(4) 0.28798(4) 0.21799(3) 0.01657(9) Uani 1 1 d . . . . .
Cl1 Cl 0.49479(4) 0.03914(4) 0.24527(3) 0.02322(9) Uani 1 1 d . . . . .
P2 P 0.21234(4) 0.04553(4) 0.23327(4) 0.01789(9) Uani 1 1 d . . . . .
Cl2 Cl -0.07468(6) 0.26662(7) 0.75789(6) 0.04955(17) Uani 1 1 d . . . . .
Cl3 Cl 0.09315(9) 0.18402(9) 0.60838(9) 0.0766(3) Uani 1 1 d . . . . .
N1 N 0.36892(13) 0.18098(13) 0.40240(11) 0.0170(3) Uani 1 1 d . . . . .
N2 N 0.30027(14) 0.00879(13) 0.40516(12) 0.0192(3) Uani 1 1 d . . . . .
C1 C 0.37204(16) 0.11605(15) 0.48397(14) 0.0189(4) Uani 1 1 d . . . . .
C13 C 0.33010(16) 0.02033(15) 0.48650(14) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.41358(17) 0.13954(16) 0.55702(14) 0.0219(4) Uani 1 1 d . . . . .
H2 H 0.414827 0.094505 0.614084 0.026 Uiso 1 1 calc R U . . .
C7 C 0.21587(17) 0.39911(16) 0.19377(14) 0.0218(4) Uani 1 1 d . . . . .
H7 H 0.247613 0.462673 0.174314 0.026 Uiso 1 1 calc R U . . .
C5 C 0.40546(16) 0.26997(15) 0.39051(13) 0.0181(4) Uani 1 1 d . . . . .
C17 C 0.26987(17) -0.07871(15) 0.39421(15) 0.0211(4) Uani 1 1 d . . . . .
C3 C 0.45333(18) 0.23015(16) 0.54518(14) 0.0225(4) Uani 1 1 d . . . . .
H3 H 0.483145 0.247359 0.594079 0.027 Uiso 1 1 calc R U . . .
C4 C 0.44951(17) 0.29583(16) 0.46159(14) 0.0206(4) Uani 1 1 d . . . . .
H4 H 0.476795 0.357958 0.453075 0.025 Uiso 1 1 calc R U . . .
C14 C 0.32157(18) -0.05420(16) 0.56327(15) 0.0234(4) Uani 1 1 d . . . . .
H14 H 0.340995 -0.045591 0.620673 0.028 Uiso 1 1 calc R U . . .
C18 C 0.25175(19) -0.08652(16) 0.29722(15) 0.0233(4) Uani 1 1 d . . . . .
H18A H 0.193215 -0.125165 0.301000 0.028 Uiso 1 1 calc R U . . .
H18B H 0.319750 -0.126152 0.262810 0.028 Uiso 1 1 calc R U . . .
C6 C 0.39544(18) 0.33859(16) 0.29954(14) 0.0223(4) Uani 1 1 d . . . . .
H6A H 0.469478 0.346317 0.268487 0.027 Uiso 1 1 calc R U . . .
H6B H 0.352002 0.409090 0.312652 0.027 Uiso 1 1 calc R U . . .
C22 C 0.23846(18) 0.02532(16) 0.10859(14) 0.0231(4) Uani 1 1 d . . . . .
H22 H 0.234608 0.096225 0.072270 0.028 Uiso 1 1 calc R U . . .
C15 C 0.28390(18) -0.14200(16) 0.55440(16) 0.0255(4) Uani 1 1 d . . . . .
H15 H 0.274576 -0.192785 0.606817 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1635(2) 0.3845(2) 0.11249(16) 0.0312(5) Uani 1 1 d . . . . .
H9A H 0.217124 0.383683 0.055170 0.047 Uiso 1 1 calc R U . . .
H9B H 0.100145 0.442411 0.104454 0.047 Uiso 1 1 calc R U . . .
H9C H 0.139558 0.317971 0.125643 0.047 Uiso 1 1 calc R U . . .
C10 C 0.43416(17) 0.28386(16) 0.11236(14) 0.0208(4) Uani 1 1 d . . . . .
H10 H 0.504111 0.242806 0.133451 0.025 Uiso 1 1 calc R U . . .
C36 C 0.31763(17) 0.66919(16) 0.76418(15) 0.0229(4) Uani 1 1 d . . . . .
H36 H 0.350878 0.666522 0.700785 0.027 Uiso 1 1 calc R U . . .
C16 C 0.26005(18) -0.15543(16) 0.46955(15) 0.0241(4) Uani 1 1 d . . . . .
H16 H 0.237084 -0.216663 0.462690 0.029 Uiso 1 1 calc R U . . .
C43 C 0.23004(15) 0.51232(15) 0.66297(13) 0.0175(3) Uani 1 1 d . . . . .
C8 C 0.1312(2) 0.42070(18) 0.28089(16) 0.0301(5) Uani 1 1 d . . . . .
H8A H 0.098324 0.359761 0.302411 0.045 Uiso 1 1 calc R U . . .
H8B H 0.073868 0.482243 0.265929 0.045 Uiso 1 1 calc R U . . .
H8C H 0.166906 0.433943 0.330231 0.045 Uiso 1 1 calc R U . . .
C45 C 0.11253(18) 0.63227(17) 0.55896(16) 0.0252(4) Uani 1 1 d . . . . .
H45 H 0.071298 0.700873 0.543291 0.030 Uiso 1 1 calc R U . . .
C41 C 0.59612(17) 0.41674(16) 0.61324(15) 0.0217(4) Uani 1 1 d . . . . .
H41 H 0.630973 0.423429 0.550175 0.026 Uiso 1 1 calc R U . . .
C11 C 0.45586(19) 0.39227(18) 0.07130(15) 0.0267(4) Uani 1 1 d . . . . .
H11A H 0.392860 0.433800 0.042755 0.040 Uiso 1 1 calc R U . . .
H11B H 0.521489 0.383917 0.023770 0.040 Uiso 1 1 calc R U . . .
H11C H 0.467063 0.428246 0.121174 0.040 Uiso 1 1 calc R U . . .
C40 C 0.65820(18) 0.37656(16) 0.68417(16) 0.0247(4) Uani 1 1 d . . . . .
H40 H 0.735666 0.355345 0.670329 0.030 Uiso 1 1 calc R U . . .
C19 C 0.06167(17) 0.07302(18) 0.26448(16) 0.0255(4) Uani 1 1 d . . . . .
H19 H 0.036245 0.016744 0.241961 0.031 Uiso 1 1 calc R U . . .
C44 C 0.16771(17) 0.61166(16) 0.63598(14) 0.0213(4) Uani 1 1 d . . . . .
H44 H 0.162833 0.667258 0.671607 0.026 Uiso 1 1 calc R U . . .
C37 C 0.42571(16) 0.43973(15) 0.72586(14) 0.0180(4) Uani 1 1 d . . . . .
C31 C 0.27764(16) 0.58177(16) 0.81176(14) 0.0201(4) Uani 1 1 d . . . . .
C48 C 0.23256(17) 0.43444(16) 0.60677(14) 0.0209(4) Uani 1 1 d . . . . .
H48 H 0.273234 0.365545 0.622278 0.025 Uiso 1 1 calc R U . . .
C24 C 0.3545(2) -0.03893(18) 0.08054(16) 0.0305(5) Uani 1 1 d . . . . .
H24A H 0.406384 -0.015253 0.109555 0.046 Uiso 1 1 calc R U . . .
H24B H 0.374341 -0.029316 0.012449 0.046 Uiso 1 1 calc R U . . .
H24C H 0.356890 -0.113287 0.101691 0.046 Uiso 1 1 calc R U . . .
C25 C 0.23849(17) 0.38544(17) 0.81738(14) 0.0214(4) Uani 1 1 d . . . . .
C32 C 0.23241(19) 0.59069(19) 0.90543(16) 0.0282(5) Uani 1 1 d . . . . .
H32 H 0.204485 0.534125 0.941370 0.034 Uiso 1 1 calc R U . . .
C26 C 0.12990(19) 0.4078(2) 0.86248(16) 0.0285(5) Uani 1 1 d . . . . .
H26 H 0.090281 0.478625 0.859012 0.034 Uiso 1 1 calc R U . . .
C30 C 0.2910(2) 0.27919(18) 0.82337(16) 0.0279(5) Uani 1 1 d . . . . .
H30 H 0.364639 0.259880 0.793547 0.033 Uiso 1 1 calc R U . . .
C47 C 0.17857(18) 0.45328(18) 0.52979(15) 0.0245(4) Uani 1 1 d . . . . .
H47 H 0.183154 0.398066 0.493801 0.029 Uiso 1 1 calc R U . . .
C46 C 0.11751(18) 0.55342(18) 0.50528(15) 0.0249(4) Uani 1 1 d . . . . .
H46 H 0.080113 0.567166 0.452784 0.030 Uiso 1 1 calc R U . . .
C23 C 0.1542(2) -0.0226(2) 0.07733(17) 0.0327(5) Uani 1 1 d . . . . .
H23A H 0.154469 -0.092169 0.111842 0.049 Uiso 1 1 calc R U . . .
H23B H 0.173326 -0.028775 0.010259 0.049 Uiso 1 1 calc R U . . .
H23C H 0.081141 0.022732 0.089964 0.049 Uiso 1 1 calc R U . . .
C33 C 0.2268(2) 0.6798(2) 0.94820(18) 0.0357(6) Uani 1 1 d . . . . .
H33 H 0.196042 0.682257 1.012194 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4144(2) 0.22453(18) 0.03853(15) 0.0285(5) Uani 1 1 d . . . . .
H12A H 0.407797 0.153631 0.066214 0.043 Uiso 1 1 calc R U . . .
H12B H 0.476007 0.220290 -0.012881 0.043 Uiso 1 1 calc R U . . .
H12C H 0.346636 0.261408 0.014641 0.043 Uiso 1 1 calc R U . . .
C42 C 0.48206(16) 0.44746(15) 0.63451(14) 0.0188(4) Uani 1 1 d . . . . .
H42 H 0.441097 0.474751 0.584777 0.023 Uiso 1 1 calc R U . . .
C21 C 0.00698(19) 0.17758(19) 0.21411(19) 0.0320(5) Uani 1 1 d . . . . .
H21A H 0.023119 0.235585 0.239374 0.048 Uiso 1 1 calc R U . . .
H21B H -0.072442 0.183677 0.223639 0.048 Uiso 1 1 calc R U . . .
H21C H 0.035348 0.180260 0.147156 0.048 Uiso 1 1 calc R U . . .
C38 C 0.49198(18) 0.39913(17) 0.79576(15) 0.0235(4) Uani 1 1 d . . . . .
H38 H 0.457700 0.392967 0.859034 0.028 Uiso 1 1 calc R U . . .
C20 C 0.0237(2) 0.0674(2) 0.36979(17) 0.0338(5) Uani 1 1 d . . . . .
H20A H 0.054669 -0.002329 0.399434 0.051 Uiso 1 1 calc R U . . .
H20B H -0.056491 0.080441 0.382507 0.051 Uiso 1 1 calc R U . . .
H20C H 0.048404 0.120533 0.395032 0.051 Uiso 1 1 calc R U . . .
C39 C 0.60509(18) 0.36773(17) 0.77636(16) 0.0259(4) Uani 1 1 d . . . . .
H39 H 0.646465 0.340212 0.825795 0.031 Uiso 1 1 calc R U . . .
C35 C 0.31102(19) 0.75919(18) 0.80510(18) 0.0297(5) Uani 1 1 d . . . . .
H35 H 0.337518 0.816739 0.769564 0.036 Uiso 1 1 calc R U . . .
C27 C 0.0772(2) 0.3303(2) 0.91239(17) 0.0377(6) Uani 1 1 d . . . . .
H27 H 0.003905 0.348999 0.943034 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2390(2) 0.2002(2) 0.8718(2) 0.0384(6) Uani 1 1 d . . . . .
H29 H 0.276903 0.128888 0.873528 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2652(2) 0.7640(2) 0.8985(2) 0.0362(6) Uani 1 1 d . . . . .
H34 H 0.260583 0.824612 0.927622 0.043 Uiso 1 1 calc R U . . .
C28 C 0.1324(3) 0.2264(2) 0.91692(19) 0.0430(7) Uani 1 1 d . . . . .
H28 H 0.097344 0.173260 0.950829 0.052 Uiso 1 1 calc R U . . .
B1 B 0.29289(18) 0.47954(17) 0.75533(15) 0.0181(4) Uani 1 1 d . . . . .
C49 C 0.0566(2) 0.2692(2) 0.69549(19) 0.0384(6) Uani 1 1 d . . . . .
H49A H 0.110797 0.248601 0.739248 0.046 Uiso 1 1 calc R U . . .
H49B H 0.058350 0.341508 0.666268 0.046 Uiso 1 1 calc R U . . .
H H 0.204(3) 0.191(2) 0.326(2) 0.042(8) 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 P1 2.2822(5) . ?
Ir1 Cl1 2.4990(5) . ?
Ir1 P2 2.2771(5) . ?
Ir1 N1 2.0566(16) . ?
Ir1 N2 2.0633(17) . ?
Ir1 H 1.33(3) . ?
P1 C7 1.843(2) . ?
P1 C6 1.859(2) . ?
P1 C10 1.842(2) . ?
P2 C18 1.852(2) . ?
P2 C22 1.846(2) . ?
P2 C19 1.847(2) . ?
Cl2 C49 1.757(3) . ?
Cl3 C49 1.758(3) . ?
N1 C1 1.362(2) . ?
N1 C5 1.344(2) . ?
N2 C13 1.357(3) . ?
N2 C17 1.346(3) . ?
C1 C13 1.482(3) . ?
C1 C2 1.384(3) . ?
C13 C14 1.385(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C7 H7 1.0000 . ?
C7 C9 1.526(3) . ?
C7 C8 1.527(3) . ?
C5 C4 1.391(3) . ?
C5 C6 1.501(3) . ?
C17 C18 1.505(3) . ?
C17 C16 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(3) . ?
C4 H4 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C22 H22 1.0000 . ?
C22 C24 1.533(3) . ?
C22 C23 1.536(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.537(3) . ?
C10 C12 1.520(3) . ?
C36 H36 0.9500 . ?
C36 C31 1.410(3) . ?
C36 C35 1.392(3) . ?
C16 H16 0.9500 . ?
C43 C44 1.402(3) . ?
C43 C48 1.406(3) . ?
C43 B1 1.647(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C44 1.396(3) . ?
C45 C46 1.384(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.385(3) . ?
C41 C42 1.399(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.397(3) . ?
C19 H19 1.0000 . ?
C19 C21 1.534(3) . ?
C19 C20 1.527(3) . ?
C44 H44 0.9500 . ?
C37 C42 1.399(3) . ?
C37 C38 1.408(3) . ?
C37 B1 1.641(3) . ?
C31 C32 1.399(3) . ?
C31 B1 1.647(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.388(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.401(3) . ?
C25 C30 1.400(3) . ?
C25 B1 1.641(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.399(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.403(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.396(3) . ?
C46 H46 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.376(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C42 H42 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.387(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C39 H39 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.391(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(4) . ?
C34 H34 0.9500 . ?
C28 H28 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ir1 Cl1 92.601(17) . . ?
P1 Ir1 H 82.4(13) . . ?
Cl1 Ir1 H 174.9(13) . . ?
P2 Ir1 P1 113.675(18) . . ?
P2 Ir1 Cl1 98.180(18) . . ?
P2 Ir1 H 83.0(13) . . ?
N1 Ir1 P1 84.50(5) . . ?
N1 Ir1 Cl1 86.89(5) . . ?
N1 Ir1 P2 160.70(5) . . ?
N1 Ir1 N2 79.07(7) . . ?
N1 Ir1 H 93.6(13) . . ?
N2 Ir1 P1 163.58(5) . . ?
N2 Ir1 Cl1 86.32(5) . . ?
N2 Ir1 P2 82.67(5) . . ?
N2 Ir1 H 98.8(13) . . ?
C7 P1 Ir1 122.89(7) . . ?
C7 P1 C6 102.30(10) . . ?
C6 P1 Ir1 100.45(7) . . ?
C10 P1 Ir1 118.54(7) . . ?
C10 P1 C7 106.88(9) . . ?
C10 P1 C6 101.74(10) . . ?
C18 P2 Ir1 99.02(7) . . ?
C22 P2 Ir1 125.58(7) . . ?
C22 P2 C18 105.46(10) . . ?
C22 P2 C19 104.71(10) . . ?
C19 P2 Ir1 117.08(7) . . ?
C19 P2 C18 101.39(10) . . ?
C1 N1 Ir1 115.43(13) . . ?
C5 N1 Ir1 123.45(13) . . ?
C5 N1 C1 121.12(17) . . ?
C13 N2 Ir1 115.59(13) . . ?
C17 N2 Ir1 123.13(14) . . ?
C17 N2 C13 121.27(18) . . ?
N1 C1 C13 115.04(17) . . ?
N1 C1 C2 120.92(18) . . ?
C2 C1 C13 124.02(18) . . ?
N2 C13 C1 114.52(17) . . ?
N2 C13 C14 120.61(19) . . ?
C14 C13 C1 124.86(19) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.60(19) . . ?
C3 C2 H2 120.7 . . ?
P1 C7 H7 107.0 . . ?
C9 C7 P1 111.75(15) . . ?
C9 C7 H7 107.0 . . ?
C9 C7 C8 111.78(19) . . ?
C8 C7 P1 111.95(15) . . ?
C8 C7 H7 107.0 . . ?
N1 C5 C4 119.88(18) . . ?
N1 C5 C6 117.51(17) . . ?
C4 C5 C6 122.61(18) . . ?
N2 C17 C18 115.61(18) . . ?
N2 C17 C16 119.8(2) . . ?
C16 C17 C18 124.58(19) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.89(19) . . ?
C4 C3 H3 120.1 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.57(19) . . ?
C3 C4 H4 120.2 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.5(2) . . ?
C15 C14 H14 120.8 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
C17 C18 P2 110.76(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
P1 C6 H6A 108.8 . . ?
P1 C6 H6B 108.8 . . ?
C5 C6 P1 113.99(14) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.6 . . ?
P2 C22 H22 106.6 . . ?
C24 C22 P2 111.55(15) . . ?
C24 C22 H22 106.6 . . ?
C24 C22 C23 110.01(18) . . ?
C23 C22 P2 115.02(16) . . ?
C23 C22 H22 106.6 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10 105.5 . . ?
C11 C10 P1 113.16(15) . . ?
C11 C10 H10 105.5 . . ?
C12 C10 P1 114.07(15) . . ?
C12 C10 H10 105.5 . . ?
C12 C10 C11 112.06(17) . . ?
C31 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
C35 C36 C31 123.6(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H16 120.2 . . ?
C44 C43 C48 114.97(18) . . ?
C44 C43 B1 126.07(17) . . ?
C48 C43 B1 118.88(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C46 C45 C44 120.4(2) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.99(19) . . ?
C42 C41 H41 120.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C41 C40 H40 120.5 . . ?
C41 C40 C39 118.9(2) . . ?
C39 C40 H40 120.5 . . ?
P2 C19 H19 106.8 . . ?
C21 C19 P2 111.90(16) . . ?
C21 C19 H19 106.8 . . ?
C20 C19 P2 112.83(16) . . ?
C20 C19 H19 106.8 . . ?
C20 C19 C21 111.3(2) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 C43 122.75(19) . . ?
C45 C44 H44 118.6 . . ?
C42 C37 C38 115.27(19) . . ?
C42 C37 B1 124.94(17) . . ?
C38 C37 B1 119.70(17) . . ?
C36 C31 B1 118.44(18) . . ?
C32 C31 C36 114.75(19) . . ?
C32 C31 B1 126.76(19) . . ?
C43 C48 H48 118.4 . . ?
C47 C48 C43 123.23(19) . . ?
C47 C48 H48 118.4 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 B1 120.18(19) . . ?
C30 C25 C26 115.5(2) . . ?
C30 C25 B1 124.11(19) . . ?
C31 C32 H32 118.8 . . ?
C31 C32 C33 122.5(2) . . ?
C33 C32 H32 118.8 . . ?
C25 C26 H26 118.6 . . ?
C27 C26 C25 122.9(2) . . ?
C27 C26 H26 118.6 . . ?
C25 C30 H30 118.8 . . ?
C25 C30 C29 122.4(2) . . ?
C29 C30 H30 118.8 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 119.9(2) . . ?
C46 C47 H47 120.0 . . ?
C45 C46 C47 118.69(19) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.7 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C41 C42 C37 122.86(19) . . ?
C41 C42 H42 118.6 . . ?
C37 C42 H42 118.6 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C37 C38 H38 118.5 . . ?
C39 C38 C37 122.9(2) . . ?
C39 C38 H38 118.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C36 C35 H35 120.3 . . ?
C34 C35 C36 119.3(2) . . ?
C34 C35 H35 120.3 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.2 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29 120.0 . . ?
C33 C34 C35 119.2(2) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 H28 120.2 . . ?
C37 B1 C43 111.59(16) . . ?
C37 B1 C31 105.12(16) . . ?
C31 B1 C43 110.74(16) . . ?
C25 B1 C43 104.82(16) . . ?
C25 B1 C37 111.35(16) . . ?
C25 B1 C31 113.38(16) . . ?
Cl2 C49 Cl3 111.59(15) . . ?
Cl2 C49 H49A 109.3 . . ?
Cl2 C49 H49B 109.3 . . ?
Cl3 C49 H49A 109.3 . . ?
Cl3 C49 H49B 109.3 . . ?
H49A C49 H49B 108.0 . . ?

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
Ir1 P1 C7 C9 -80.39(17) . . . . ?
Ir1 P1 C7 C8 45.88(18) . . . . ?
Ir1 P1 C6 C5 -2.61(16) . . . . ?
Ir1 P1 C10 C11 -171.01(12) . . . . ?
Ir1 P1 C10 C12 59.31(17) . . . . ?
Ir1 P2 C18 C17 30.52(15) . . . . ?
Ir1 P2 C22 C24 62.34(18) . . . . ?
Ir1 P2 C22 C23 -171.48(13) . . . . ?
Ir1 P2 C19 C21 77.32(17) . . . . ?
Ir1 P2 C19 C20 -49.11(19) . . . . ?
Ir1 N1 C1 C13 1.1(2) . . . . ?
Ir1 N1 C1 C2 -179.91(15) . . . . ?
Ir1 N1 C5 C4 -179.11(14) . . . . ?
Ir1 N1 C5 C6 1.5(2) . . . . ?
Ir1 N2 C13 C1 -6.3(2) . . . . ?
Ir1 N2 C13 C14 174.42(15) . . . . ?
Ir1 N2 C17 C18 7.2(2) . . . . ?
Ir1 N2 C17 C16 -174.39(15) . . . . ?
N1 C1 C13 N2 3.4(3) . . . . ?
N1 C1 C13 C14 -177.31(19) . . . . ?
N1 C1 C2 C3 -0.8(3) . . . . ?
N1 C5 C4 C3 -1.3(3) . . . . ?
N1 C5 C6 P1 1.1(2) . . . . ?
N2 C13 C14 C15 1.3(3) . . . . ?
N2 C17 C18 P2 -26.7(2) . . . . ?
N2 C17 C16 C15 -1.4(3) . . . . ?
C1 N1 C5 C4 1.4(3) . . . . ?
C1 N1 C5 C6 -178.01(17) . . . . ?
C1 C13 C14 C15 -177.95(19) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C13 N2 C17 C18 -173.07(18) . . . . ?
C13 N2 C17 C16 5.3(3) . . . . ?
C13 C1 C2 C3 178.14(19) . . . . ?
C13 C14 C15 C16 2.5(3) . . . . ?
C2 C1 C13 N2 -175.55(18) . . . . ?
C2 C1 C13 C14 3.7(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C7 P1 C6 C5 124.65(16) . . . . ?
C7 P1 C10 C11 44.79(18) . . . . ?
C7 P1 C10 C12 -84.89(17) . . . . ?
C5 N1 C1 C13 -179.36(17) . . . . ?
C5 N1 C1 C2 -0.4(3) . . . . ?
C17 N2 C13 C1 174.03(17) . . . . ?
C17 N2 C13 C14 -5.3(3) . . . . ?
C4 C5 C6 P1 -178.27(16) . . . . ?
C14 C15 C16 C17 -2.5(3) . . . . ?
C18 P2 C22 C24 -51.11(18) . . . . ?
C18 P2 C22 C23 75.08(18) . . . . ?
C18 P2 C19 C21 -176.26(16) . . . . ?
C18 P2 C19 C20 57.31(18) . . . . ?
C18 C17 C16 C15 176.8(2) . . . . ?
C6 P1 C7 C9 168.38(16) . . . . ?
C6 P1 C7 C8 -65.35(18) . . . . ?
C6 P1 C10 C11 -62.10(17) . . . . ?
C6 P1 C10 C12 168.22(16) . . . . ?
C6 C5 C4 C3 178.10(19) . . . . ?
C22 P2 C18 C17 161.44(15) . . . . ?
C22 P2 C19 C21 -66.75(17) . . . . ?
C22 P2 C19 C20 166.82(17) . . . . ?
C10 P1 C7 C9 61.88(18) . . . . ?
C10 P1 C7 C8 -171.85(16) . . . . ?
C10 P1 C6 C5 -124.93(16) . . . . ?
C36 C31 C32 C33 0.4(3) . . . . ?
C36 C31 B1 C43 -60.2(2) . . . . ?
C36 C31 B1 C37 60.4(2) . . . . ?
C36 C31 B1 C25 -177.72(18) . . . . ?
C36 C35 C34 C33 -0.5(4) . . . . ?
C16 C17 C18 P2 154.99(18) . . . . ?
C43 C48 C47 C46 -0.4(3) . . . . ?
C41 C40 C39 C38 -0.1(3) . . . . ?
C40 C41 C42 C37 0.0(3) . . . . ?
C19 P2 C18 C17 -89.63(16) . . . . ?
C19 P2 C22 C24 -157.63(16) . . . . ?
C19 P2 C22 C23 -31.44(19) . . . . ?
C44 C43 C48 C47 0.4(3) . . . . ?
C44 C43 B1 C37 -119.1(2) . . . . ?
C44 C43 B1 C31 -2.4(3) . . . . ?
C44 C43 B1 C25 120.2(2) . . . . ?
C44 C45 C46 C47 0.0(3) . . . . ?
C37 C38 C39 C40 0.5(3) . . . . ?
C31 C36 C35 C34 1.6(3) . . . . ?
C31 C32 C33 C34 0.6(4) . . . . ?
C48 C43 C44 C45 -0.3(3) . . . . ?
C48 C43 B1 C37 64.3(2) . . . . ?
C48 C43 B1 C31 -178.95(17) . . . . ?
C48 C43 B1 C25 -56.3(2) . . . . ?
C48 C47 C46 C45 0.1(3) . . . . ?
C25 C26 C27 C28 -1.3(4) . . . . ?
C25 C30 C29 C28 -0.9(4) . . . . ?
C32 C31 B1 C43 122.8(2) . . . . ?
C32 C31 B1 C37 -116.6(2) . . . . ?
C32 C31 B1 C25 5.3(3) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C26 C25 C30 C29 -0.4(3) . . . . ?
C26 C25 B1 C43 -69.9(2) . . . . ?
C26 C25 B1 C37 169.33(18) . . . . ?
C26 C25 B1 C31 51.0(3) . . . . ?
C26 C27 C28 C29 -0.2(4) . . . . ?
C30 C25 C26 C27 1.6(3) . . . . ?
C30 C25 B1 C43 104.8(2) . . . . ?
C30 C25 B1 C37 -16.0(3) . . . . ?
C30 C25 B1 C31 -134.3(2) . . . . ?
C30 C29 C28 C27 1.3(4) . . . . ?
C46 C45 C44 C43 0.0(3) . . . . ?
C42 C41 C40 C39 -0.2(3) . . . . ?
C42 C37 C38 C39 -0.6(3) . . . . ?
C42 C37 B1 C43 9.4(3) . . . . ?
C42 C37 B1 C31 -110.7(2) . . . . ?
C42 C37 B1 C25 126.2(2) . . . . ?
C38 C37 C42 C41 0.3(3) . . . . ?
C38 C37 B1 C43 -174.05(17) . . . . ?
C38 C37 B1 C31 65.9(2) . . . . ?
C38 C37 B1 C25 -57.3(2) . . . . ?
C35 C36 C31 C32 -1.6(3) . . . . ?
C35 C36 C31 B1 -178.91(19) . . . . ?
B1 C43 C44 C45 -176.92(19) . . . . ?
B1 C43 C48 C47 177.35(19) . . . . ?
B1 C37 C42 C41 177.01(18) . . . . ?
B1 C37 C38 C39 -177.49(19) . . . . ?
B1 C31 C32 C33 177.5(2) . . . . ?
B1 C25 C26 C27 176.7(2) . . . . ?
B1 C25 C30 C29 -175.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.233
_oxdiff_exptl_absorpt_empirical_full_min 0.840




