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

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

data_pc37
_database_code_depnum_ccdc_archive 'CCDC 2018001'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;Universite de Lyon, Universite Claude Bernard Lyon
France
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_audit_creation_date             2019-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H51 Ir O4 Ta, C7 H8'
_chemical_formula_sum            'C49 H59 Ir O4 Ta'
_chemical_formula_weight         1085.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C49 H60 Ir1 O4 Ta1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.14450(10)
_cell_length_b                   21.29120(10)
_cell_length_c                   18.95870(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.7350(10)
_cell_angle_gamma                90
_cell_volume                     4419.79(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30605
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.3180
_cell_measurement_theta_min      3.7810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.523
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2140
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -20 20 0.0459
-1 20 -20 0.0459
5 20 17 0.0895
-5 -20 -17 0.0895
-15 3 9 0.0235
15 -3 -9 0.0235

_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.047
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
0.9980 -19.9570 19.9478 -0.3905 0.4407 -0.8333
-0.9980 19.9570 -19.9478 0.3905 -0.4407 0.8333
4.9881 19.9560 16.9585 -0.3731 0.8280 0.4653
-4.9881 -19.9560 -16.9585 0.3731 -0.8280 -0.4653
-14.9569 2.9965 8.9702 0.8737 0.3656 -0.2131
14.9569 -2.9965 -8.9702 -0.8737 -0.3656 0.2131

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60033
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.723
_diffrn_reflns_theta_min         3.418
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9897
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  25.00   1.00   10.00    --  -14.17 -99.00  90.00   45
  2  ω    -13.00  88.00   1.00   10.00    --   16.83  19.00-180.00  101
  3  ω      0.00  84.00   1.00   10.00    --   16.83  57.00-120.00   84
  4  ω    -33.00  55.00   1.00   10.00    --  -14.17  38.00-120.00   88
  5  ω    -87.00 -34.00   1.00   10.00    --  -14.17 178.00 -60.00   53
  6  ω      0.00  84.00   1.00   10.00    --   16.83  57.00 -30.00   84
  7  ω    -20.00  27.00   1.00   10.00    --   16.83 -99.00   0.00   47
  8  ω    -20.00  56.00   1.00   10.00    --   16.83 -99.00 150.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0634465000
_diffrn_orient_matrix_UB_12      0.0060009000
_diffrn_orient_matrix_UB_13      -0.0103984000
_diffrn_orient_matrix_UB_21      -0.0012223000
_diffrn_orient_matrix_UB_22      0.0124136000
_diffrn_orient_matrix_UB_23      0.0345746000
_diffrn_orient_matrix_UB_31      0.0130705000
_diffrn_orient_matrix_UB_32      0.0303246000
_diffrn_orient_matrix_UB_33      -0.0120915000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9897
_reflns_number_total             11121
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.144
_refine_diff_density_min         -2.220
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         11121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²+10.1876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0571
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C21(H21), C13(H13), C4(H4), C11(H11), C3(H3), C19(H19), C12(H12),
 C29(H29), C20(H20), C27(H27), C28(H28), C47(H47), C44(H44), C46(H46), C45(H45),
  C48(H48)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C24(H24A,H24B,H24C), C15(H15A,H15B,H15C), C31(H31A,H31B,
 H31C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C23(H23A,H23B,H23C), C42(H42A,
 H42B,H42C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C32(H32A,H32B,H32C),
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_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
Ta1 Ta 0.69800(2) 0.65300(2) 0.36838(2) 0.01665(4) Uani 1 1 d . . . . .
Ir1 Ir 0.86541(2) 0.73858(2) 0.37605(2) 0.02468(4) Uani 1 1 d . . . . .
O3 O 0.7029(2) 0.64931(10) 0.46984(11) 0.0216(5) Uani 1 1 d . . . . .
O1 O 0.6614(2) 0.63993(10) 0.26615(12) 0.0232(5) Uani 1 1 d . . . . .
O4 O 0.5361(2) 0.68734(11) 0.36005(12) 0.0230(5) Uani 1 1 d . . . . .
O2 O 0.7638(2) 0.57007(10) 0.37621(12) 0.0253(5) Uani 1 1 d . . . . .
C37 C 0.9720(3) 0.75836(16) 0.48701(18) 0.0262(7) Uani 1 1 d . . . . .
C34 C 0.8811(3) 0.83896(16) 0.41584(19) 0.0274(7) Uani 1 1 d . . . . .
C33 C 0.8700(3) 0.79943(16) 0.47547(19) 0.0270(7) Uani 1 1 d . . . . .
C25 C 0.4236(3) 0.68894(15) 0.31666(17) 0.0216(7) Uani 1 1 d . . . . .
C17 C 0.6988(3) 0.63075(15) 0.53772(16) 0.0208(6) Uani 1 1 d . . . . .
C9 C 0.7748(3) 0.50988(14) 0.35496(17) 0.0207(6) Uani 1 1 d . . . . .
C1 C 0.6265(3) 0.61753(14) 0.19879(16) 0.0187(6) Uani 1 1 d . . . . .
C35 C 0.9918(3) 0.82285(16) 0.39181(18) 0.0264(7) Uani 1 1 d . . . . .
C7 C 0.7728(3) 0.69429(17) 0.15859(18) 0.0277(7) Uani 1 1 d . . . . .
H7A H 0.741212 0.729629 0.182799 0.042 Uiso 1 1 calc GR . . . .
H7B H 0.794147 0.708820 0.113464 0.042 Uiso 1 1 calc GR . . . .
H7C H 0.845577 0.677165 0.189659 0.042 Uiso 1 1 calc GR . . . .
C36 C 1.0469(3) 0.77246(16) 0.43469(19) 0.0264(7) Uani 1 1 d . . . . .
C22 C 0.6088(3) 0.65637(16) 0.57176(18) 0.0250(7) Uani 1 1 d . . . . .
C2 C 0.6771(3) 0.64429(15) 0.14309(17) 0.0218(7) Uani 1 1 d . . . . .
C5 C 0.5065(3) 0.54808(16) 0.11415(19) 0.0294(8) Uani 1 1 d . . . . .
H5 H 0.448513 0.515099 0.103709 0.035 Uiso 1 1 calc R . . . .
C10 C 0.8548(3) 0.49621(16) 0.30829(18) 0.0239(7) Uani 1 1 d . . . . .
C30 C 0.3331(3) 0.64735(17) 0.32975(19) 0.0278(7) Uani 1 1 d . . . . .
C24 C 0.5192(3) 0.70445(18) 0.5357(2) 0.0328(8) Uani 1 1 d . . . . .
H24A H 0.530855 0.743890 0.562754 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.435800 0.689141 0.534150 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.532437 0.711662 0.486674 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.9276(4) 0.54711(18) 0.2820(2) 0.0365(9) Uani 1 1 d . . . . .
H15A H 0.872260 0.576780 0.252723 0.055 Uiso 1 1 calc GR . . . .
H15B H 0.982745 0.528714 0.252995 0.055 Uiso 1 1 calc GR . . . .
H15C H 0.975532 0.569257 0.323163 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.7085(3) 0.46289(15) 0.38316(18) 0.0246(7) Uani 1 1 d . . . . .
C18 C 0.7857(3) 0.58794(16) 0.57299(18) 0.0261(7) Uani 1 1 d . . . . .
C6 C 0.5410(3) 0.56816(15) 0.18506(17) 0.0222(7) Uani 1 1 d . . . . .
C26 C 0.4006(3) 0.73400(17) 0.26191(18) 0.0268(7) Uani 1 1 d . . . . .
C31 C 0.4975(4) 0.77889(18) 0.2490(2) 0.0353(9) Uani 1 1 d . . . . .
H31A H 0.533412 0.799594 0.294154 0.053 Uiso 1 1 calc GR . . . .
H31B H 0.461451 0.810563 0.213843 0.053 Uiso 1 1 calc GR . . . .
H31C H 0.561271 0.755891 0.230439 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.4887(3) 0.53779(17) 0.2437(2) 0.0312(8) Uani 1 1 d . . . . .
H8A H 0.542430 0.503588 0.264897 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.407623 0.520896 0.223948 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.481840 0.568987 0.280771 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.6225(4) 0.47869(18) 0.4321(2) 0.0329(8) Uani 1 1 d . . . . .
H16A H 0.664138 0.505318 0.471302 0.049 Uiso 1 1 calc GR . . . .
H16B H 0.594929 0.439941 0.452020 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.551810 0.501197 0.405195 0.049 Uiso 1 1 calc GR . . . .
C21 C 0.6049(4) 0.63717(19) 0.64129(19) 0.0346(9) Uani 1 1 d . . . . .
H21 H 0.544046 0.653961 0.664982 0.041 Uiso 1 1 calc R . . . .
C13 C 0.7237(3) 0.40148(17) 0.3615(2) 0.0341(9) Uani 1 1 d . . . . .
H13 H 0.680256 0.368668 0.379634 0.041 Uiso 1 1 calc R . . . .
C4 C 0.5535(4) 0.57426(17) 0.05886(19) 0.0350(9) Uani 1 1 d . . . . .
H4 H 0.527812 0.559771 0.011027 0.042 Uiso 1 1 calc R . . . .
C23 C 0.8859(4) 0.56124(18) 0.5388(2) 0.0349(9) Uani 1 1 d . . . . .
H23A H 0.862308 0.519360 0.519653 0.052 Uiso 1 1 calc GR . . . .
H23B H 0.961240 0.558183 0.574755 0.052 Uiso 1 1 calc GR . . . .
H23C H 0.899620 0.588786 0.499614 0.052 Uiso 1 1 calc GR . . . .
C42 C 1.0038(4) 0.7141(2) 0.5492(2) 0.0483(12) Uani 1 1 d . . . . .
H42A H 0.928725 0.697062 0.561537 0.072 Uiso 1 1 calc GR . . . .
H42B H 1.049902 0.736681 0.590546 0.072 Uiso 1 1 calc GR . . . .
H42C H 1.053659 0.679648 0.536018 0.072 Uiso 1 1 calc GR . . . .
C38 C 0.7780(4) 0.8065(2) 0.5230(3) 0.0491(12) Uani 1 1 d . . . . .
H38A H 0.700367 0.820859 0.494543 0.074 Uiso 1 1 calc GR . . . .
H38B H 0.807426 0.837366 0.560658 0.074 Uiso 1 1 calc GR . . . .
H38C H 0.766010 0.765948 0.545150 0.074 Uiso 1 1 calc GR . . . .
C11 C 0.8653(3) 0.43389(17) 0.2884(2) 0.0325(8) Uani 1 1 d . . . . .
H11 H 0.918223 0.423474 0.256268 0.039 Uiso 1 1 calc R . . . .
C3 C 0.6386(4) 0.62205(17) 0.07382(18) 0.0302(8) Uani 1 1 d . . . . .
H3 H 0.671580 0.640045 0.035707 0.036 Uiso 1 1 calc R . . . .
C40 C 1.0414(5) 0.8563(2) 0.3343(2) 0.0494(12) Uani 1 1 d . . . . .
H40A H 1.090224 0.827038 0.311388 0.074 Uiso 1 1 calc GR . . . .
H40B H 1.092834 0.891315 0.355405 0.074 Uiso 1 1 calc GR . . . .
H40C H 0.973659 0.872381 0.298358 0.074 Uiso 1 1 calc GR . . . .
C19 C 0.7771(4) 0.57059(18) 0.64299(19) 0.0357(9) Uani 1 1 d . . . . .
H19 H 0.834769 0.541716 0.668055 0.043 Uiso 1 1 calc R . . . .
C12 C 0.8004(4) 0.38690(17) 0.3145(2) 0.0391(10) Uani 1 1 d . . . . .
H12 H 0.808459 0.344605 0.300092 0.047 Uiso 1 1 calc R . . . .
C32 C 0.3562(4) 0.60059(18) 0.3903(2) 0.0374(9) Uani 1 1 d . . . . .
H32A H 0.438672 0.606724 0.418182 0.056 Uiso 1 1 calc GR . . . .
H32B H 0.348737 0.557898 0.370642 0.056 Uiso 1 1 calc GR . . . .
H32C H 0.296221 0.606704 0.421471 0.056 Uiso 1 1 calc GR . . . .
C39 C 0.7981(4) 0.8932(2) 0.3895(3) 0.0517(12) Uani 1 1 d . . . . .
H39A H 0.802881 0.902452 0.339471 0.077 Uiso 1 1 calc GR . . . .
H39B H 0.823439 0.930286 0.419229 0.077 Uiso 1 1 calc GR . . . .
H39C H 0.713824 0.882280 0.392701 0.077 Uiso 1 1 calc GR . . . .
C29 C 0.2198(4) 0.6510(2) 0.2844(2) 0.0446(11) Uani 1 1 d . . . . .
H29 H 0.157386 0.622600 0.291298 0.054 Uiso 1 1 calc R . . . .
C20 C 0.6874(4) 0.5942(2) 0.6766(2) 0.0398(10) Uani 1 1 d . . . . .
H20 H 0.682381 0.581060 0.723863 0.048 Uiso 1 1 calc R . . . .
C41 C 1.1695(4) 0.7447(2) 0.4328(3) 0.0513(12) Uani 1 1 d . . . . .
H41A H 1.172177 0.701357 0.450543 0.077 Uiso 1 1 calc GR . . . .
H41B H 1.232878 0.769513 0.463328 0.077 Uiso 1 1 calc GR . . . .
H41C H 1.183920 0.744925 0.383379 0.077 Uiso 1 1 calc GR . . . .
C27 C 0.2851(4) 0.7355(2) 0.2191(2) 0.0406(10) Uani 1 1 d . . . . .
H27 H 0.267839 0.765659 0.181621 0.049 Uiso 1 1 calc R . . . .
C28 C 0.1951(4) 0.6943(2) 0.2299(2) 0.0509(12) Uani 1 1 d . . . . .
H28 H 0.116627 0.695806 0.199980 0.061 Uiso 1 1 calc R . . . .
C47 C 0.9265(5) 0.6362(3) -0.0793(3) 0.0635(14) Uani 1 1 d . . . . .
H47 H 0.957968 0.676455 -0.087543 0.076 Uiso 1 1 calc R . . . .
C44 C 0.8323(5) 0.5213(3) -0.0529(5) 0.093(3) Uani 1 1 d . . . . .
H44 H 0.798983 0.481671 -0.043847 0.112 Uiso 1 1 calc R . . . .
C46 C 0.8762(5) 0.5997(3) -0.1362(4) 0.0770(18) Uani 1 1 d . . . . .
H46 H 0.874825 0.613732 -0.183930 0.092 Uiso 1 1 calc R . . . .
C45 C 0.8274(6) 0.5421(4) -0.1237(4) 0.098(2) Uani 1 1 d . . . . .
H45 H 0.790519 0.516633 -0.162871 0.118 Uiso 1 1 calc R . . . .
C48 C 0.9324(6) 0.6153(3) -0.0095(4) 0.0808(18) Uani 1 1 d . . . . .
H48 H 0.969364 0.641017 0.029494 0.097 Uiso 1 1 calc R . . . .
C43 C 0.8862(5) 0.5592(3) 0.0035(4) 0.0755(18) Uani 1 1 d . . . . .
C49 C 0.8960(8) 0.5359(4) 0.0828(4) 0.117(3) Uani 1 1 d . . . . .
H49A H 0.814269 0.534362 0.094843 0.176 Uiso 1 1 calc GR . . . .
H49B H 0.947383 0.564946 0.115359 0.176 Uiso 1 1 calc GR . . . .
H49C H 0.932377 0.493869 0.087667 0.176 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 Ir1 2.59263(17) . ?
Ta1 O3 1.916(2) . ?
Ta1 O1 1.925(2) . ?
Ta1 O4 1.926(2) . ?
Ta1 O2 1.907(2) . ?
Ir1 C37 2.254(3) . ?
Ir1 C34 2.262(3) . ?
Ir1 C33 2.280(3) . ?
Ir1 C35 2.266(3) . ?
Ir1 C36 2.238(3) . ?
O3 C17 1.355(4) . ?
O1 C1 1.351(4) . ?
O4 C25 1.365(4) . ?
O2 C9 1.356(4) . ?
C37 C33 1.419(5) . ?
C37 C36 1.442(5) . ?
C37 C42 1.499(5) . ?
C34 C33 1.433(5) . ?
C34 C35 1.434(5) . ?
C34 C39 1.506(5) . ?
C33 C38 1.493(5) . ?
C25 C30 1.399(5) . ?
C25 C26 1.402(5) . ?
C17 C22 1.400(5) . ?
C17 C18 1.405(5) . ?
C9 C10 1.399(5) . ?
C9 C14 1.407(5) . ?
C1 C2 1.407(5) . ?
C1 C6 1.410(4) . ?
C35 C36 1.415(5) . ?
C35 C40 1.491(5) . ?
C7 C2 1.497(5) . ?
C36 C41 1.495(5) . ?
C22 C24 1.503(5) . ?
C22 C21 1.389(5) . ?
C2 C3 1.386(5) . ?
C5 C6 1.395(5) . ?
C5 C4 1.374(5) . ?
C10 C15 1.493(5) . ?
C10 C11 1.390(5) . ?
C30 C32 1.505(5) . ?
C30 C29 1.391(5) . ?
C14 C16 1.492(5) . ?
C14 C13 1.390(5) . ?
C18 C23 1.504(5) . ?
C18 C19 1.398(5) . ?
C6 C8 1.495(5) . ?
C26 C31 1.497(5) . ?
C26 C27 1.388(5) . ?
C21 C20 1.378(6) . ?
C13 C12 1.381(6) . ?
C4 C3 1.385(5) . ?
C11 C12 1.379(6) . ?
C19 C20 1.378(6) . ?
C29 C28 1.373(7) . ?
C27 C28 1.377(6) . ?
C47 C46 1.363(8) . ?
C47 C48 1.385(8) . ?
C44 C45 1.405(10) . ?
C44 C43 1.384(10) . ?
C46 C45 1.379(9) . ?
C48 C43 1.342(9) . ?
C43 C49 1.567(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
O3 Ta1 Ir1 94.98(7) . . ?
O3 Ta1 O1 165.03(9) . . ?
O3 Ta1 O4 87.08(9) . . ?
O1 Ta1 Ir1 99.99(7) . . ?
O1 Ta1 O4 87.28(10) . . ?
O4 Ta1 Ir1 113.03(7) . . ?
O2 Ta1 Ir1 112.59(7) . . ?
O2 Ta1 O3 86.86(10) . . ?
O2 Ta1 O1 87.19(10) . . ?
O2 Ta1 O4 134.32(10) . . ?
C37 Ir1 Ta1 115.60(9) . . ?
C37 Ir1 C34 61.18(12) . . ?
C37 Ir1 C33 36.46(13) . . ?
C37 Ir1 C35 61.49(12) . . ?
C34 Ir1 Ta1 133.85(9) . . ?
C34 Ir1 C33 36.78(13) . . ?
C34 Ir1 C35 36.93(13) . . ?
C33 Ir1 Ta1 110.53(9) . . ?
C35 Ir1 Ta1 170.75(9) . . ?
C35 Ir1 C33 61.55(13) . . ?
C36 Ir1 Ta1 145.96(10) . . ?
C36 Ir1 C37 37.45(13) . . ?
C36 Ir1 C34 61.55(12) . . ?
C36 Ir1 C33 61.80(12) . . ?
C36 Ir1 C35 36.62(13) . . ?
C17 O3 Ta1 165.0(2) . . ?
C1 O1 Ta1 166.6(2) . . ?
C25 O4 Ta1 143.1(2) . . ?
C9 O2 Ta1 155.1(2) . . ?
C33 C37 Ir1 72.76(19) . . ?
C33 C37 C36 108.4(3) . . ?
C33 C37 C42 125.1(4) . . ?
C36 C37 Ir1 70.68(19) . . ?
C36 C37 C42 126.1(4) . . ?
C42 C37 Ir1 128.5(2) . . ?
C33 C34 Ir1 72.28(19) . . ?
C33 C34 C35 108.4(3) . . ?
C33 C34 C39 125.0(4) . . ?
C35 C34 Ir1 71.68(19) . . ?
C35 C34 C39 126.2(4) . . ?
C39 C34 Ir1 127.6(3) . . ?
C37 C33 Ir1 70.78(19) . . ?
C37 C33 C34 107.4(3) . . ?
C37 C33 C38 126.1(4) . . ?
C34 C33 Ir1 70.94(19) . . ?
C34 C33 C38 126.0(4) . . ?
C38 C33 Ir1 130.1(3) . . ?
O4 C25 C30 119.3(3) . . ?
O4 C25 C26 119.0(3) . . ?
C30 C25 C26 121.7(3) . . ?
O3 C17 C22 118.5(3) . . ?
O3 C17 C18 119.9(3) . . ?
C22 C17 C18 121.5(3) . . ?
O2 C9 C10 119.2(3) . . ?
O2 C9 C14 118.4(3) . . ?
C10 C9 C14 122.3(3) . . ?
O1 C1 C2 118.8(3) . . ?
O1 C1 C6 120.2(3) . . ?
C2 C1 C6 121.0(3) . . ?
C34 C35 Ir1 71.39(19) . . ?
C34 C35 C40 125.2(4) . . ?
C36 C35 Ir1 70.63(19) . . ?
C36 C35 C34 107.8(3) . . ?
C36 C35 C40 127.0(4) . . ?
C40 C35 Ir1 126.0(2) . . ?
C37 C36 Ir1 71.87(18) . . ?
C37 C36 C41 125.6(4) . . ?
C35 C36 Ir1 72.75(19) . . ?
C35 C36 C37 107.9(3) . . ?
C35 C36 C41 125.9(4) . . ?
C41 C36 Ir1 127.3(3) . . ?
C17 C22 C24 121.9(3) . . ?
C21 C22 C17 118.4(3) . . ?
C21 C22 C24 119.8(3) . . ?
C1 C2 C7 120.7(3) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 C7 120.8(3) . . ?
C4 C5 C6 122.4(3) . . ?
C9 C10 C15 120.6(3) . . ?
C11 C10 C9 117.7(3) . . ?
C11 C10 C15 121.6(3) . . ?
C25 C30 C32 121.8(3) . . ?
C29 C30 C25 117.1(3) . . ?
C29 C30 C32 121.0(4) . . ?
C9 C14 C16 121.3(3) . . ?
C13 C14 C9 117.1(3) . . ?
C13 C14 C16 121.6(3) . . ?
C17 C18 C23 122.8(3) . . ?
C19 C18 C17 117.4(4) . . ?
C19 C18 C23 119.8(3) . . ?
C1 C6 C8 121.9(3) . . ?
C5 C6 C1 117.5(3) . . ?
C5 C6 C8 120.6(3) . . ?
C25 C26 C31 121.3(3) . . ?
C27 C26 C25 118.1(4) . . ?
C27 C26 C31 120.5(3) . . ?
C20 C21 C22 121.4(4) . . ?
C12 C13 C14 121.8(4) . . ?
C5 C4 C3 119.1(3) . . ?
C12 C11 C10 121.3(4) . . ?
C4 C3 C2 121.6(3) . . ?
C20 C19 C18 121.8(4) . . ?
C11 C12 C13 119.8(3) . . ?
C28 C29 C30 122.4(4) . . ?
C19 C20 C21 119.6(3) . . ?
C28 C27 C26 121.3(4) . . ?
C29 C28 C27 119.3(4) . . ?
C46 C47 C48 120.8(6) . . ?
C43 C44 C45 119.2(6) . . ?
C47 C46 C45 119.2(6) . . ?
C46 C45 C44 119.9(7) . . ?
C43 C48 C47 120.6(7) . . ?
C44 C43 C49 119.9(7) . . ?
C48 C43 C44 120.2(7) . . ?
C48 C43 C49 119.8(7) . . ?

_olex2_date_sample_data_collection 2019-04-30
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop in perfluoroether oil'
_olex2_submission_original_sample_id PC37
_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 1.424
_oxdiff_exptl_absorpt_empirical_full_min 0.695
