# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_exp_2042
_database_code_depnum_ccdc_archive 'CCDC 2328618'
loop_
_audit_author_name
_audit_author_address
'Zhou Luo'
;East China Normal University
China
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;
_audit_creation_date             2021-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H74 Ir N O2 P S, C32 H12 B F24'
_chemical_formula_sum            'C79 H86 B F24 Ir N O2 P S'
_chemical_formula_weight         1803.52
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.15970(10)
_cell_length_b                   14.81030(10)
_cell_length_c                   41.8365(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8773.51(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    138360
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      74.2970
_cell_measurement_theta_min      3.6320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            249700
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.770
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -46.00   1.00    1.00    --    0.00 -20.00 -54.00   26
  2  ω    -13.00  22.00   1.00    1.00    --    0.00 -20.00 -54.00   35
  3  ω     26.00  63.00   1.00    1.00    --   95.80 -20.00 -54.00   37
  4  ω     87.00 119.00   1.00    1.00    --   95.80 -20.00 -54.00   32
  5  ω    -23.00  50.00   1.00    1.00    --    0.00  57.00-120.00   73
  6  ω    -68.00 -38.00   1.00    1.00    --    0.00 -57.00-180.00   30
  7  ω     -3.00  29.00   1.00    1.00    --    0.00 -77.00  90.00   32
  8  ω    -89.00  19.00   1.00    1.00    --    0.00 -38.00-120.00  108
  9  ω    -19.00  32.00   1.00    1.00    --    0.00  77.00 -60.00   51
 10  ω    -11.00  21.00   1.00    1.00    --    0.00 -57.00-180.00   32
 11  ω     46.00  89.00   1.00    1.00    --    0.00  77.00 -60.00   43
 12  ω    -19.00  29.00   1.00    1.00    --    0.00  38.00  90.00   48
 13  ω    -58.00 -32.00   1.00    1.00    --    0.00 -77.00  90.00   26
 14  ω    -23.00  20.00   1.00    1.00    --    0.00  57.00 120.00   43
 15  ω    -23.00   4.00   1.00    1.00    --    0.00  20.00 112.00   27
 16  ω    -49.00  16.00   1.00    1.00    --    0.00 -38.00   0.00   65
 17  ω    -55.00  19.00   1.00    1.00    --    0.00 -38.00  90.00   74
 18  ω    -85.00 -59.00   1.00    1.00    --    0.00 -38.00  90.00   26
 19  ω    -85.00 -58.00   1.00    1.00    --    0.00 -38.00   0.00   27
 20  ω     63.00  88.00   1.00    1.00    --    0.00  57.00-120.00   25
 21  ω     27.00  74.00   1.00    1.00    --    0.00  57.00 120.00   47
 22  ω     62.00  89.00   1.00    1.00    --    0.00  38.00  90.00   27
 23  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  60.00   26
 24  ω     65.00  90.00   1.00    1.00    --   95.80  78.00 -98.96   25
 25  ω     72.00  97.00   1.00    1.00    --   95.80  61.00 -60.00   25
 26  ω    153.00 179.00   1.00    1.00    --   95.80  81.00  15.99   26
 27  ω     69.00  95.00   1.00    1.00    --   95.80  65.00-108.52   26
 28  ω     68.00  93.00   1.00    1.00    --   95.80  70.00 153.58   25
 29  ω    124.00 179.00   1.00    1.00    --   95.80  65.00-108.52   55
 30  ω     71.00 128.00   1.00    1.00    --   95.80 -82.00-120.00   57
 31  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  30.00   26
 32  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -90.00   25
 33  ω    105.00 185.00   1.00    1.00    --   95.80  82.00 -90.00   80
 34  ω     72.00 185.00   1.00    1.00    --   95.80  56.00  82.92  113
 35  ω     63.00  88.00   1.00    1.00    --   95.80  81.00  15.99   25
 36  ω    133.00 159.00   1.00    1.00    --   95.80  82.00-120.00   26
 37  ω     48.00  76.00   1.00    1.00    --   95.80 -82.00 -90.00   28
 38  ω    139.00 177.00   1.00    1.00    --   95.80  79.00 -35.31   38
 39  ω     64.00  89.00   1.00    1.00    --   95.80  79.00 -35.31   25
 40  ω     68.00 185.00   1.00    1.00    --   95.80  68.00  55.50  117
 41  ω     65.00  90.00   1.00    1.00    --   95.80  76.00 -62.62   25
 42  ω    118.00 154.00   1.00    1.00    --   95.80  76.00 135.75   36
 43  ω     65.00  90.00   1.00    1.00    --   95.80  76.00 135.75   25
 44  ω     65.00  90.00   1.00    1.00    --   95.80  76.00 105.63   25
 45  ω    160.00 185.00   1.00    1.00    --   95.80  82.00-180.00   25
 46  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-120.00   25
 47  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  60.00   25
 48  ω     64.00  90.00   1.00    1.00    --   95.80  79.00 -11.06   26
 49  ω     66.00  91.00   1.00    1.00    --   95.80  74.00 171.73   25
 50  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-120.00   25
 51  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -30.00   25
 52  ω     63.00  88.00   1.00    1.00    --   95.80  82.00  30.00   25
 53  ω     63.00  88.00   1.00    1.00    --   95.80  82.00  90.00   25
 54  ω     75.00 185.00   1.00    1.00    --   95.80  45.00 -30.00  110
 55  ω     53.00 128.00   1.00    1.00    --   95.80 -82.00 120.00   75
 56  ω     63.00 101.00   1.00    1.00    --   95.80  82.00-173.63   38
 57  ω    102.00 128.00   1.00    1.00    --   95.80  82.00-173.63   26
 58  ω     71.00 185.00   1.00    1.00    --   95.80  61.00-180.00  114
 59  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-180.00   26
 60  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 120.00   26
 61  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 150.00   26
 62  ω     75.00 101.00   1.00    1.00    --   95.80  45.00 -60.00   26
 63  ω     75.00 182.00   1.00    1.00    --   95.80  45.00 -90.00  107
 64  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-150.00   26
 65  ω     65.00  90.00   1.00    1.00    --   95.80  77.00   0.00   25
 66  ω     71.00  97.00   1.00    1.00    --   95.80  61.00  90.00   26
 67  ω     71.00 185.00   1.00    1.00    --   95.80  61.00  30.00  114
 68  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-150.00   26
 69  ω     63.00  89.00   1.00    1.00    --   95.80  82.00-180.00   26
 70  ω     65.00  90.00   1.00    1.00    --   95.80  76.00 -37.69   25
 71  ω     68.00 185.00   1.00    1.00    --   95.80  70.00  96.79  117
 72  ω     75.00 128.00   1.00    1.00    --   95.80 -82.00 -30.00   53
 73  ω     73.00 147.00   1.00    1.00    --   95.80  61.00 -30.00   74
 74  ω    119.00 144.00   1.00    1.00    --   95.80  61.00-120.00   25
 75  ω     71.00 185.00   1.00    1.00    --   95.80  61.00 150.00  114
 76  ω     67.00  97.00   1.00    1.00    --   95.80  72.00-151.47   30
 77  ω     39.00  70.00   1.00    1.00    --   95.80 -82.00 -30.00   31
 78  ω     46.00 125.00   1.00    1.00    --   95.80 -82.00  30.00   79
 79  ω     71.00  97.00   1.00    1.00    --   95.80  61.00-120.00   26
 80  ω     72.00 173.00   1.00    1.00    --   95.80  55.00  14.13  101
 81  ω      7.00 126.00   1.00    1.00    --   95.80 -77.00  60.00  119
 82  ω      6.00 112.00   1.00    1.00    --   95.80 -82.00-150.00  106
 83  ω    137.00 168.00   1.00    1.00    --   95.80  82.00 -60.00   31
 84  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -60.00   25
 85  ω    154.00 179.00   1.00    1.00    --   95.80  82.00  60.00   25
 86  ω    160.00 185.00   1.00    1.00    --   95.80  61.00 -60.00   25
 87  ω     99.00 125.00   1.00    1.00    --   95.80 -82.00 -90.00   26
 88  ω    150.00 175.00   1.00    1.00    --   95.80  20.00 112.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0561236000
_diffrn_orient_matrix_UB_12      -0.0857741000
_diffrn_orient_matrix_UB_13      -0.0085697000
_diffrn_orient_matrix_UB_21      0.0895746000
_diffrn_orient_matrix_UB_22      0.0574565000
_diffrn_orient_matrix_UB_23      -0.0048385000
_diffrn_orient_matrix_UB_31      0.0257590000
_diffrn_orient_matrix_UB_32      -0.0129363000
_diffrn_orient_matrix_UB_33      0.0354727000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                15445
_reflns_number_total             15626
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 6808 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         15626
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.128
_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)+(0.0624P)²+13.2423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0982
_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. Restrained distances
 C63-F17
 1.32 with sigma of 0.01
 F18-C63
 1.32 with sigma of 0.01
 C63-F16
 1.32 with sigma of 0.01
 C78-F9
 1.32 with sigma of 0.01
 C78-F7
 1.32 with sigma of 0.01
 C78-F8
 1.32 with sigma of 0.01
 F12-C79
 1.32 with sigma of 0.01
 F10-C79
 1.32 with sigma of 0.01
 C79-F11
 1.32 with sigma of 0.01
3. Rigid bond restraints
 C38, C40, C39, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C40, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C41, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C38, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F9, C78
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F8, C78
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F7, C78
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F16, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F17, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F12, C79
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F11, C79
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C79, F10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F2, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F18, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C38 \\sim C40 \\sim C41 \\sim C39: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
F18 \\sim C63: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
F12 \\sim C79: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C78 \\sim F9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
F7 \\sim C78: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
F1 \\sim C55: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C55 \\sim F3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
F2 \\sim C55: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
F15 \\sim C62: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
F13 \\sim C62: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C62 \\sim F14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F16) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(F7) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(F18) \\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(F11) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
5.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C14(H14), C16(H16), C18(H18), C21(H21)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B),
 C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B)
5.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C33(H33), C49(H49),
 C51(H51), C53(H53), C57(H57), C59(H59), C61(H61), C65(H65), C67(H67), C69(H69),
  C73(H73), C75(H75), C77(H77)
5.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
;
_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
S1 S 0.22836(11) 0.08682(9) 0.14936(3) 0.0245(3) Uani 1 1 d . . . . .
Ir1 Ir 0.22011(2) 0.27302(2) 0.18631(2) 0.02055(8) Uani 1 1 d . . . . .
P1 P 0.07411(9) 0.27058(12) 0.15969(3) 0.0236(3) Uani 1 1 d . . . . .
B1 B 0.5881(5) 0.6798(5) 0.14489(16) 0.0247(13) Uani 1 1 d . . . . .
N2 N 0.2881(4) 0.1363(3) 0.12054(12) 0.0285(11) Uani 1 1 d . . . . .
O1 O 0.2516(3) 0.1341(3) 0.18115(10) 0.0252(9) Uani 1 1 d . . . . .
O2 O 0.4653(5) 0.3486(5) 0.00628(16) 0.0658(19) Uani 1 1 d . . . . .
F1 F 0.3686(7) 0.7718(8) 0.0344(3) 0.170(5) Uani 1 1 d . U . . .
F2 F 0.4212(7) 0.8814(5) 0.05996(15) 0.114(3) Uani 1 1 d . U . . .
F3 F 0.4756(7) 0.8487(5) 0.01511(16) 0.120(3) Uani 1 1 d . U . . .
F4 F 0.6797(6) 0.5776(6) 0.00415(17) 0.103(2) Uani 1 1 d . U . . .
F5 F 0.7198(6) 0.5068(4) 0.04502(15) 0.093(2) Uani 1 1 d . . . . .
F6 F 0.7931(6) 0.6204(7) 0.0343(3) 0.143(4) Uani 1 1 d . . . . .
F7 F 0.9555(4) 0.7238(5) 0.14513(19) 0.096(2) Uani 1 1 d D U . . .
F8 F 0.9826(4) 0.8568(6) 0.1514(3) 0.129(4) Uani 1 1 d D U . . .
F9 F 0.9556(5) 0.7820(7) 0.19154(18) 0.123(2) Uani 1 1 d D U . . .
F10 F 0.5993(4) 1.0379(4) 0.14785(19) 0.084(2) Uani 1 1 d D U . . .
F11 F 0.7315(5) 1.0735(4) 0.1681(2) 0.100(2) Uani 1 1 d D U . . .
F12 F 0.6191(9) 1.0219(5) 0.1964(2) 0.138(4) Uani 1 1 d D U . . .
F13 F 0.5344(5) 0.3405(4) 0.11439(17) 0.086(2) Uani 1 1 d . U . . .
F14 F 0.5846(6) 0.2610(3) 0.15232(17) 0.087(2) Uani 1 1 d . U . . .
F15 F 0.6779(5) 0.3071(5) 0.1164(2) 0.124(3) Uani 1 1 d . U . . .
F16 F 0.8155(7) 0.5369(7) 0.2315(2) 0.143(3) Uani 1 1 d D U . . .
F17 F 0.7763(6) 0.4005(4) 0.23762(15) 0.094(2) Uani 1 1 d D U . . .
F18 F 0.7008(7) 0.5134(6) 0.25242(17) 0.120(3) Uani 1 1 d D U . . .
F19 F 0.2306(3) 0.5896(3) 0.12845(12) 0.0589(13) Uani 1 1 d . . . . .
F20 F 0.1891(4) 0.7258(4) 0.13416(18) 0.094(2) Uani 1 1 d . . . . .
F21 F 0.1546(3) 0.6275(5) 0.16924(13) 0.0771(19) Uani 1 1 d . . . . .
F22 F 0.4685(3) 0.6697(5) 0.26247(11) 0.0705(17) Uani 1 1 d . . . . .
F23 F 0.3242(3) 0.7109(5) 0.26353(11) 0.0689(17) Uani 1 1 d . . . . .
F24 F 0.4339(4) 0.8081(4) 0.25549(12) 0.0736(17) Uani 1 1 d . . . . .
C1 C -0.0088(4) 0.2180(4) 0.18853(16) 0.0298(12) Uani 1 1 d . . . . .
H1 H -0.072164 0.218871 0.179077 0.036 Uiso 1 1 calc R . . . .
C2 C -0.0124(4) 0.2712(5) 0.22045(15) 0.0328(13) Uani 1 1 d . . . . .
H2A H 0.049924 0.272291 0.230095 0.039 Uiso 1 1 calc R . . . .
H2B H -0.031644 0.332969 0.216397 0.039 Uiso 1 1 calc R . . . .
C3 C -0.0827(5) 0.2259(6) 0.24335(17) 0.0383(15) Uani 1 1 d . . . . .
H3A H -0.083911 0.258874 0.263385 0.046 Uiso 1 1 calc R . . . .
H3B H -0.145555 0.228400 0.234141 0.046 Uiso 1 1 calc R . . . .
C4 C -0.0564(6) 0.1283(6) 0.24974(19) 0.0435(17) Uani 1 1 d . . . . .
H4A H -0.103231 0.101029 0.263651 0.052 Uiso 1 1 calc R . . . .
H4B H 0.004197 0.125858 0.260519 0.052 Uiso 1 1 calc R . . . .
C5 C -0.0510(5) 0.0754(5) 0.21855(19) 0.0418(17) Uani 1 1 d . . . . .
H5A H -0.030840 0.014099 0.222986 0.050 Uiso 1 1 calc R . . . .
H5B H -0.113199 0.072787 0.208887 0.050 Uiso 1 1 calc R . . . .
C6 C 0.0179(5) 0.1191(4) 0.19525(17) 0.0369(16) Uani 1 1 d . . . . .
H6A H 0.017875 0.085495 0.175344 0.044 Uiso 1 1 calc R . . . .
H6B H 0.081149 0.116705 0.204094 0.044 Uiso 1 1 calc R . . . .
C7 C 0.0211(4) 0.3810(5) 0.14730(17) 0.0303(14) Uani 1 1 d . . . . .
H7 H 0.041969 0.425803 0.163042 0.036 Uiso 1 1 calc R . . . .
C8 C 0.0593(5) 0.4122(5) 0.11494(17) 0.0348(15) Uani 1 1 d . . . . .
H8A H 0.127752 0.413352 0.115684 0.042 Uiso 1 1 calc R . . . .
H8B H 0.040496 0.369412 0.098589 0.042 Uiso 1 1 calc R . . . .
C9 C 0.0230(5) 0.5055(5) 0.10613(19) 0.0393(16) Uani 1 1 d . . . . .
H9A H 0.047504 0.549247 0.121256 0.047 Uiso 1 1 calc R . . . .
H9B H 0.046293 0.521543 0.085082 0.047 Uiso 1 1 calc R . . . .
C10 C -0.0842(5) 0.5102(5) 0.10609(18) 0.0382(16) Uani 1 1 d . . . . .
H10A H -0.109207 0.471605 0.089380 0.046 Uiso 1 1 calc R . . . .
H10B H -0.104462 0.571600 0.101878 0.046 Uiso 1 1 calc R . . . .
C11 C -0.1218(5) 0.4792(5) 0.1388(2) 0.0442(18) Uani 1 1 d . . . . .
H11A H -0.100908 0.521114 0.155133 0.053 Uiso 1 1 calc R . . . .
H11B H -0.190251 0.479732 0.138448 0.053 Uiso 1 1 calc R . . . .
C12 C -0.0871(5) 0.3845(5) 0.14696(19) 0.0379(16) Uani 1 1 d . . . . .
H12A H -0.111072 0.341980 0.131307 0.045 Uiso 1 1 calc R . . . .
H12B H -0.111193 0.367107 0.167768 0.045 Uiso 1 1 calc R . . . .
C13 C 0.1887(5) 0.3999(4) 0.20820(17) 0.0326(15) Uani 1 1 d . . . . .
H13 H 0.122397 0.418124 0.206395 0.039 Uiso 1 1 calc R . . . .
C14 C 0.2424(4) 0.4127(4) 0.17959(16) 0.0302(15) Uani 1 1 d . . . . .
H14 H 0.205959 0.438493 0.161897 0.036 Uiso 1 1 calc R . . . .
C15 C 0.3479(5) 0.4344(5) 0.1783(2) 0.0415(18) Uani 1 1 d . . . . .
H15A H 0.357039 0.497835 0.183164 0.050 Uiso 1 1 calc R . . . .
H15B H 0.370801 0.423933 0.156736 0.050 Uiso 1 1 calc R . . . .
C16 C 0.3648(4) 0.2839(4) 0.20504(14) 0.0259(12) Uani 1 1 d . . . . .
H16 H 0.407044 0.235684 0.197705 0.031 Uiso 1 1 calc R . . . .
C17 C 0.4060(5) 0.3770(5) 0.20186(19) 0.0361(15) Uani 1 1 d . . . . .
H17A H 0.470658 0.372616 0.194344 0.043 Uiso 1 1 calc R . . . .
H17B H 0.406743 0.406151 0.222619 0.043 Uiso 1 1 calc R . . . .
C18 C 0.3040(4) 0.2575(4) 0.22943(14) 0.0286(14) Uani 1 1 d . . . . .
H18 H 0.312093 0.194778 0.236312 0.034 Uiso 1 1 calc R . . . .
C19 C 0.2661(6) 0.3192(6) 0.25500(16) 0.0454(18) Uani 1 1 d . . . . .
H19A H 0.315804 0.331044 0.270419 0.054 Uiso 1 1 calc R . . . .
H19B H 0.215128 0.288838 0.266124 0.054 Uiso 1 1 calc R . . . .
C20 C 0.2297(5) 0.4094(5) 0.24195(18) 0.0416(16) Uani 1 1 d . . . . .
H20A H 0.281084 0.452634 0.241556 0.050 Uiso 1 1 calc R . . . .
H20B H 0.181228 0.432552 0.256139 0.050 Uiso 1 1 calc R . . . .
C21 C 0.2343(5) 0.2138(4) 0.10657(14) 0.0275(12) Uani 1 1 d . . . . .
H21 H 0.234204 0.262707 0.122340 0.033 Uiso 1 1 calc R . . . .
C22 C 0.1320(5) 0.1855(4) 0.10094(15) 0.0304(13) Uani 1 1 d . . . . .
C23 C 0.0590(5) 0.2039(4) 0.12301(16) 0.0292(14) Uani 1 1 d . . . . .
C24 C -0.0315(5) 0.1696(5) 0.11663(18) 0.0383(16) Uani 1 1 d . . . . .
H24 H -0.080326 0.181403 0.130900 0.046 Uiso 1 1 calc R . . . .
C25 C -0.0500(6) 0.1182(6) 0.0894(2) 0.051(2) Uani 1 1 d . . . . .
H25 H -0.110159 0.094935 0.085888 0.061 Uiso 1 1 calc R . . . .
C26 C 0.0203(6) 0.1021(6) 0.06779(19) 0.049(2) Uani 1 1 d . . . . .
H26 H 0.007712 0.069486 0.049265 0.059 Uiso 1 1 calc R . . . .
C27 C 0.1106(6) 0.1344(5) 0.07357(17) 0.0397(16) Uani 1 1 d . . . . .
H27 H 0.158270 0.121900 0.058941 0.048 Uiso 1 1 calc R . . . .
C28 C 0.2855(5) 0.2482(4) 0.07663(14) 0.0319(14) Uani 1 1 d . . . . .
C29 C 0.2932(5) 0.3391(4) 0.07202(15) 0.0328(14) Uani 1 1 d . . . . .
H29 H 0.263544 0.377620 0.086447 0.039 Uiso 1 1 calc R . . . .
C30 C 0.3436(6) 0.3772(5) 0.04652(18) 0.0424(17) Uani 1 1 d . . . . .
C31 C 0.3940(9) 0.3151(6) 0.0277(2) 0.064(3) Uani 1 1 d . . . . .
C32 C 0.3812(7) 0.2217(6) 0.02919(18) 0.049(2) Uani 1 1 d . . . . .
C33 C 0.3292(6) 0.1902(5) 0.05508(17) 0.0426(17) Uani 1 1 d . . . . .
H33 H 0.323357 0.128239 0.058079 0.051 Uiso 1 1 calc R . . . .
C34 C 0.3418(6) 0.4806(5) 0.04303(19) 0.0431(18) Uani 1 1 d . . . . .
C35 C 0.3964(9) 0.5228(6) 0.0709(2) 0.066(3) Uani 1 1 d . . . . .
H35A H 0.368893 0.503829 0.090730 0.099 Uiso 1 1 calc GR . . . .
H35B H 0.393478 0.587451 0.069317 0.099 Uiso 1 1 calc GR . . . .
H35C H 0.461156 0.503704 0.070018 0.099 Uiso 1 1 calc GR . . . .
C36 C 0.2391(9) 0.5131(7) 0.0449(3) 0.083(4) Uani 1 1 d . . . . .
H36A H 0.202649 0.483932 0.028521 0.125 Uiso 1 1 calc GR . . . .
H36B H 0.236999 0.577273 0.041829 0.125 Uiso 1 1 calc GR . . . .
H36C H 0.213435 0.498290 0.065466 0.125 Uiso 1 1 calc GR . . . .
C37 C 0.3856(9) 0.5171(6) 0.0118(2) 0.064(3) Uani 1 1 d . . . . .
H37A H 0.453244 0.515985 0.013445 0.096 Uiso 1 1 calc GR . . . .
H37B H 0.364855 0.578071 0.008335 0.096 Uiso 1 1 calc GR . . . .
H37C H 0.366041 0.480079 -0.005828 0.096 Uiso 1 1 calc GR . . . .
C38 C 0.4197(10) 0.1570(7) 0.0047(3) 0.080(3) Uani 1 1 d . U . . .
C39 C 0.3839(11) 0.0633(6) 0.0088(3) 0.090(4) Uani 1 1 d . U . . .
H39A H 0.414877 0.035636 0.026750 0.135 Uiso 1 1 calc GR . . . .
H39B H 0.396852 0.028925 -0.010145 0.135 Uiso 1 1 calc GR . . . .
H39C H 0.317056 0.064701 0.012533 0.135 Uiso 1 1 calc GR . . . .
C40 C 0.5233(12) 0.1666(12) -0.0010(5) 0.143(5) Uani 1 1 d . U . . .
H40A H 0.537844 0.228569 -0.005584 0.215 Uiso 1 1 calc GR . . . .
H40B H 0.541394 0.129673 -0.018888 0.215 Uiso 1 1 calc GR . . . .
H40C H 0.557228 0.147617 0.017650 0.215 Uiso 1 1 calc GR . . . .
C41 C 0.3723(14) 0.1847(10) -0.0293(3) 0.124(5) Uani 1 1 d . U . . .
H41A H 0.304973 0.178187 -0.027940 0.186 Uiso 1 1 calc GR . . . .
H41B H 0.396302 0.146076 -0.045813 0.186 Uiso 1 1 calc GR . . . .
H41C H 0.387647 0.246351 -0.034175 0.186 Uiso 1 1 calc GR . . . .
C42 C 0.5530(8) 0.3692(10) 0.0217(3) 0.087(4) Uani 1 1 d . . . . .
H42A H 0.602553 0.371548 0.006072 0.131 Uiso 1 1 calc GR . . . .
H42B H 0.567132 0.323257 0.037187 0.131 Uiso 1 1 calc GR . . . .
H42C H 0.548203 0.426615 0.032258 0.131 Uiso 1 1 calc GR . . . .
C43 C 0.3889(5) 0.1597(6) 0.12696(18) 0.0412(17) Uani 1 1 d . . . . .
H43A H 0.392011 0.216615 0.137866 0.062 Uiso 1 1 calc GR . . . .
H43B H 0.422544 0.163736 0.107094 0.062 Uiso 1 1 calc GR . . . .
H43C H 0.416915 0.113663 0.140052 0.062 Uiso 1 1 calc GR . . . .
C44 C 0.2793(6) -0.0263(4) 0.15429(17) 0.0377(15) Uani 1 1 d . . . . .
C45 C 0.3741(6) -0.0282(6) 0.1707(3) 0.072(3) Uani 1 1 d . . . . .
H45A H 0.423185 -0.019851 0.155206 0.108 Uiso 1 1 calc GR . . . .
H45B H 0.382372 -0.085391 0.181186 0.108 Uiso 1 1 calc GR . . . .
H45C H 0.376956 0.019341 0.186299 0.108 Uiso 1 1 calc GR . . . .
C46 C 0.2055(5) -0.0723(4) 0.17528(17) 0.0370(15) Uani 1 1 d . . . . .
H46A H 0.202070 -0.041900 0.195520 0.056 Uiso 1 1 calc GR . . . .
H46B H 0.222946 -0.134200 0.178593 0.056 Uiso 1 1 calc GR . . . .
H46C H 0.145023 -0.069642 0.164945 0.056 Uiso 1 1 calc GR . . . .
C47 C 0.2827(12) -0.0684(6) 0.1209(2) 0.090(4) Uani 1 1 d . . . . .
H47A H 0.227092 -0.051629 0.109158 0.135 Uiso 1 1 calc GR . . . .
H47B H 0.285520 -0.132993 0.122702 0.135 Uiso 1 1 calc GR . . . .
H47C H 0.337691 -0.047096 0.109753 0.135 Uiso 1 1 calc GR . . . .
C48 C 0.5812(4) 0.6854(4) 0.10571(15) 0.0277(12) Uani 1 1 d . . . . .
C49 C 0.6422(5) 0.6354(5) 0.08610(16) 0.0352(15) Uani 1 1 d . . . . .
H49 H 0.684436 0.594756 0.095223 0.042 Uiso 1 1 calc R . . . .
C50 C 0.6399(5) 0.6462(5) 0.05303(17) 0.0390(16) Uani 1 1 d . . . . .
C51 C 0.5763(6) 0.7023(5) 0.03820(17) 0.0442(18) Uani 1 1 d . . . . .
H51 H 0.573181 0.705647 0.016025 0.053 Uiso 1 1 calc R . . . .
C52 C 0.5168(5) 0.7540(5) 0.05721(18) 0.0413(17) Uani 1 1 d . . . . .
C53 C 0.5206(5) 0.7456(4) 0.09035(16) 0.0317(14) Uani 1 1 d . . . . .
H53 H 0.481107 0.781634 0.102727 0.038 Uiso 1 1 calc R . . . .
C54 C 0.7072(7) 0.5911(6) 0.03352(18) 0.055(2) Uani 1 1 d . . . . .
C55 C 0.4466(9) 0.8146(7) 0.0426(2) 0.072(2) Uani 1 1 d . U . . .
C56 C 0.6240(4) 0.5798(4) 0.15724(15) 0.0254(12) Uani 1 1 d . . . . .
C57 C 0.6723(5) 0.5695(4) 0.18606(16) 0.0311(13) Uani 1 1 d . . . . .
H57 H 0.687490 0.620948 0.197752 0.037 Uiso 1 1 calc R . . . .
C58 C 0.6992(5) 0.4850(4) 0.19817(16) 0.0318(14) Uani 1 1 d . . . . .
C59 C 0.6760(5) 0.4062(4) 0.18151(18) 0.0347(15) Uani 1 1 d . . . . .
H59 H 0.692569 0.349665 0.189422 0.042 Uiso 1 1 calc R . . . .
C60 C 0.6275(5) 0.4146(4) 0.15281(17) 0.0314(14) Uani 1 1 d . . . . .
C61 C 0.6009(5) 0.4995(5) 0.14138(17) 0.0312(14) Uani 1 1 d . . . . .
H61 H 0.566409 0.502858 0.122488 0.037 Uiso 1 1 calc R . . . .
C62 C 0.6070(7) 0.3325(5) 0.1344(2) 0.053(2) Uani 1 1 d . U . . .
C63 C 0.7498(7) 0.4793(5) 0.22808(19) 0.0638(19) Uani 1 1 d D U . . .
C64 C 0.4857(4) 0.6925(4) 0.16299(14) 0.0230(12) Uani 1 1 d . . . . .
C65 C 0.4830(4) 0.7086(4) 0.19573(14) 0.0276(13) Uani 1 1 d . . . . .
H65 H 0.539389 0.720256 0.206355 0.033 Uiso 1 1 calc R . . . .
C66 C 0.4009(4) 0.7081(4) 0.21298(15) 0.0306(14) Uani 1 1 d . . . . .
C67 C 0.3139(4) 0.6932(4) 0.19851(15) 0.0282(13) Uani 1 1 d . . . . .
H67 H 0.257936 0.694738 0.210145 0.034 Uiso 1 1 calc R . . . .
C68 C 0.3143(4) 0.6760(4) 0.16583(15) 0.0255(13) Uani 1 1 d . . . . .
C69 C 0.3983(4) 0.6744(4) 0.14883(14) 0.0247(12) Uani 1 1 d . . . . .
H69 H 0.396476 0.660704 0.127151 0.030 Uiso 1 1 calc R . . . .
C70 C 0.2233(5) 0.6567(4) 0.14946(16) 0.0330(13) Uani 1 1 d . . . . .
C71 C 0.4054(5) 0.7242(7) 0.24836(17) 0.0466(18) Uani 1 1 d . . . . .
C72 C 0.6630(4) 0.7595(4) 0.15408(14) 0.0265(13) Uani 1 1 d . . . . .
C73 C 0.6357(5) 0.8489(4) 0.15851(18) 0.0329(15) Uani 1 1 d . . . . .
H73 H 0.571639 0.862710 0.158016 0.039 Uiso 1 1 calc R . . . .
C74 C 0.6993(5) 0.9180(5) 0.16361(17) 0.0358(15) Uani 1 1 d . . . . .
C75 C 0.7964(5) 0.9011(5) 0.16463(17) 0.0367(15) Uani 1 1 d . . . . .
H75 H 0.839792 0.947198 0.168026 0.044 Uiso 1 1 calc R . . . .
C76 C 0.8248(5) 0.8129(5) 0.16036(17) 0.0344(14) Uani 1 1 d . . . . .
C77 C 0.7608(4) 0.7446(4) 0.15502(15) 0.0292(14) Uani 1 1 d . . . . .
H77 H 0.783298 0.686208 0.151906 0.035 Uiso 1 1 calc R . . . .
C78 C 0.9278(5) 0.7927(6) 0.1627(2) 0.0612(17) Uani 1 1 d D U . . .
C79 C 0.6643(6) 1.0116(5) 0.1688(2) 0.0651(17) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N2 1.645(5) . ?
S1 O1 1.539(4) . ?
S1 C44 1.835(7) . ?
Ir1 P1 2.3485(14) . ?
Ir1 O1 2.116(4) . ?
Ir1 C13 2.137(6) . ?
Ir1 C14 2.111(6) . ?
Ir1 C16 2.200(5) . ?
Ir1 C18 2.172(6) . ?
P1 C1 1.855(6) . ?
P1 C7 1.873(7) . ?
P1 C23 1.838(7) . ?
B1 C48 1.645(9) . ?
B1 C56 1.648(9) . ?
B1 C64 1.646(9) . ?
B1 C72 1.633(9) . ?
N2 C21 1.496(8) . ?
N2 C43 1.492(9) . ?
O2 C31 1.438(10) . ?
O2 C42 1.433(14) . ?
F1 C55 1.319(15) . ?
F2 C55 1.279(12) . ?
F3 C55 1.321(12) . ?
F4 C54 1.304(10) . ?
F5 C54 1.350(11) . ?
F6 C54 1.292(13) . ?
F7 C78 1.317(9) . ?
F8 C78 1.315(9) . ?
F9 C78 1.280(9) . ?
F10 C79 1.329(9) . ?
F11 C79 1.320(9) . ?
F12 C79 1.329(10) . ?
F13 C62 1.331(11) . ?
F14 C62 1.336(11) . ?
F15 C62 1.309(11) . ?
F16 C63 1.270(10) . ?
F17 C63 1.289(8) . ?
F18 C63 1.332(9) . ?
F19 C70 1.332(8) . ?
F20 C70 1.300(8) . ?
F21 C70 1.349(9) . ?
F22 C71 1.341(10) . ?
F23 C71 1.328(8) . ?
F24 C71 1.340(11) . ?
C1 H1 0.9800 . ?
C1 C2 1.551(9) . ?
C1 C6 1.539(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.536(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.518(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.524(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.523(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.529(9) . ?
C7 C12 1.534(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.520(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.519(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.537(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.525(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9800 . ?
C13 C14 1.430(10) . ?
C13 C20 1.533(10) . ?
C14 H14 0.9800 . ?
C14 C15 1.529(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C17 1.541(9) . ?
C16 H16 0.9800 . ?
C16 C17 1.504(9) . ?
C16 C18 1.391(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18 0.9800 . ?
C18 C19 1.505(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.532(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21 0.9800 . ?
C21 C22 1.526(9) . ?
C21 C28 1.534(8) . ?
C22 C23 1.413(10) . ?
C22 C27 1.406(9) . ?
C23 C24 1.404(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.397(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.365(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.365(9) . ?
C28 C33 1.390(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.402(9) . ?
C30 C31 1.406(12) . ?
C30 C34 1.539(10) . ?
C31 C32 1.397(11) . ?
C32 C33 1.391(10) . ?
C32 C38 1.505(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.532(12) . ?
C34 C36 1.533(14) . ?
C34 C37 1.545(10) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.488(14) . ?
C38 C40 1.49(2) . ?
C38 C41 1.62(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.509(13) . ?
C44 C46 1.525(9) . ?
C44 C47 1.533(11) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.404(9) . ?
C48 C53 1.394(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.393(10) . ?
C50 C51 1.374(11) . ?
C50 C54 1.497(11) . ?
C51 H51 0.9300 . ?
C51 C52 1.389(11) . ?
C52 C53 1.393(10) . ?
C52 C55 1.472(12) . ?
C53 H53 0.9300 . ?
C56 C57 1.395(9) . ?
C56 C61 1.401(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.404(9) . ?
C58 C59 1.398(10) . ?
C58 C63 1.445(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.388(10) . ?
C60 C61 1.397(10) . ?
C60 C62 1.470(10) . ?
C61 H61 0.9300 . ?
C64 C65 1.391(9) . ?
C64 C69 1.398(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.369(9) . ?
C66 C67 1.390(9) . ?
C66 C71 1.501(9) . ?
C67 H67 0.9300 . ?
C67 C68 1.390(9) . ?
C68 C69 1.386(9) . ?
C68 C70 1.488(9) . ?
C69 H69 0.9300 . ?
C72 C73 1.391(9) . ?
C72 C77 1.403(8) . ?
C73 H73 0.9300 . ?
C73 C74 1.380(10) . ?
C74 C75 1.397(10) . ?
C74 C79 1.488(10) . ?
C75 H75 0.9300 . ?
C75 C76 1.378(10) . ?
C76 C77 1.376(9) . ?
C76 C78 1.493(10) . ?
C77 H77 0.9300 . ?

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
N2 S1 C44 106.7(3) . . ?
O1 S1 N2 108.7(2) . . ?
O1 S1 C44 103.5(3) . . ?
O1 Ir1 P1 97.03(12) . . ?
O1 Ir1 C13 160.5(2) . . ?
O1 Ir1 C16 84.9(2) . . ?
O1 Ir1 C18 82.3(2) . . ?
C13 Ir1 P1 91.93(18) . . ?
C13 Ir1 C16 88.7(2) . . ?
C13 Ir1 C18 81.4(2) . . ?
C14 Ir1 P1 94.79(17) . . ?
C14 Ir1 O1 155.2(2) . . ?
C14 Ir1 C13 39.3(3) . . ?
C14 Ir1 C16 80.6(2) . . ?
C14 Ir1 C18 97.6(2) . . ?
C16 Ir1 P1 171.92(16) . . ?
C18 Ir1 P1 150.87(17) . . ?
C18 Ir1 C16 37.1(2) . . ?
C1 P1 Ir1 104.8(2) . . ?
C1 P1 C7 107.0(3) . . ?
C7 P1 Ir1 118.1(2) . . ?
C23 P1 Ir1 120.4(2) . . ?
C23 P1 C1 104.1(3) . . ?
C23 P1 C7 101.1(3) . . ?
C48 B1 C56 112.1(5) . . ?
C48 B1 C64 113.6(5) . . ?
C64 B1 C56 103.3(5) . . ?
C72 B1 C48 103.7(5) . . ?
C72 B1 C56 112.1(5) . . ?
C72 B1 C64 112.4(5) . . ?
C21 N2 S1 111.5(4) . . ?
C43 N2 S1 117.6(4) . . ?
C43 N2 C21 112.3(5) . . ?
S1 O1 Ir1 119.0(2) . . ?
C42 O2 C31 113.7(8) . . ?
P1 C1 H1 108.1 . . ?
C2 C1 P1 111.5(4) . . ?
C2 C1 H1 108.1 . . ?
C6 C1 P1 111.3(4) . . ?
C6 C1 H1 108.1 . . ?
C6 C1 C2 109.5(6) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.7(6) . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.5(6) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 C5 110.5(6) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 C4 111.2(6) . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C1 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C5 C6 C1 111.3(6) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
P1 C7 H7 106.5 . . ?
C8 C7 P1 111.5(5) . . ?
C8 C7 H7 106.5 . . ?
C8 C7 C12 109.6(6) . . ?
C12 C7 P1 115.6(5) . . ?
C12 C7 H7 106.5 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 111.7(6) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 112.3(6) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C9 C10 C11 109.3(6) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C10 111.3(7) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C11 C12 C7 110.8(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
Ir1 C13 H13 114.1 . . ?
C14 C13 Ir1 69.3(3) . . ?
C14 C13 H13 114.1 . . ?
C14 C13 C20 123.9(6) . . ?
C20 C13 Ir1 113.4(4) . . ?
C20 C13 H13 114.1 . . ?
Ir1 C14 H14 113.8 . . ?
C13 C14 Ir1 71.3(3) . . ?
C13 C14 H14 113.8 . . ?
C13 C14 C15 125.3(6) . . ?
C15 C14 Ir1 110.9(4) . . ?
C15 C14 H14 113.8 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C14 C15 C17 112.5(6) . . ?
H15A C15 H15B 107.8 . . ?
C17 C15 H15A 109.1 . . ?
C17 C15 H15B 109.1 . . ?
Ir1 C16 H16 113.8 . . ?
C17 C16 Ir1 113.4(4) . . ?
C17 C16 H16 113.8 . . ?
C18 C16 Ir1 70.4(3) . . ?
C18 C16 H16 113.8 . . ?
C18 C16 C17 124.2(6) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C16 C17 C15 110.8(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
Ir1 C18 H18 114.1 . . ?
C16 C18 Ir1 72.5(3) . . ?
C16 C18 H18 114.1 . . ?
C16 C18 C19 124.9(6) . . ?
C19 C18 Ir1 109.4(4) . . ?
C19 C18 H18 114.1 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C18 C19 C20 113.3(6) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C13 C20 H20A 109.2 . . ?
C13 C20 H20B 109.2 . . ?
C19 C20 C13 112.1(5) . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N2 C21 H21 107.8 . . ?
N2 C21 C22 109.4(5) . . ?
N2 C21 C28 109.5(5) . . ?
C22 C21 H21 107.8 . . ?
C22 C21 C28 114.5(5) . . ?
C28 C21 H21 107.8 . . ?
C23 C22 C21 122.8(5) . . ?
C27 C22 C21 118.6(6) . . ?
C27 C22 C23 118.5(6) . . ?
C22 C23 P1 124.3(5) . . ?
C24 C23 P1 117.4(5) . . ?
C24 C23 C22 118.3(6) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(8) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(7) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(7) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.1 . . ?
C26 C27 C22 121.8(7) . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C21 118.7(6) . . ?
C29 C28 C33 118.9(6) . . ?
C33 C28 C21 122.3(5) . . ?
C28 C29 H29 118.5 . . ?
C28 C29 C30 123.0(6) . . ?
C30 C29 H29 118.5 . . ?
C29 C30 C31 115.0(7) . . ?
C29 C30 C34 117.7(7) . . ?
C31 C30 C34 127.3(7) . . ?
C30 C31 O2 118.7(7) . . ?
C32 C31 O2 117.4(8) . . ?
C32 C31 C30 123.8(8) . . ?
C31 C32 C38 123.6(7) . . ?
C33 C32 C31 115.8(7) . . ?
C33 C32 C38 120.6(7) . . ?
C28 C33 H33 118.9 . . ?
C32 C33 C28 122.3(7) . . ?
C32 C33 H33 118.9 . . ?
C30 C34 C37 115.0(7) . . ?
C35 C34 C30 109.0(7) . . ?
C35 C34 C36 108.2(8) . . ?
C35 C34 C37 107.3(7) . . ?
C36 C34 C30 108.8(7) . . ?
C36 C34 C37 108.3(8) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 C41 106.6(10) . . ?
C39 C38 C32 113.1(8) . . ?
C39 C38 C40 116.2(12) . . ?
C39 C38 C41 101.4(11) . . ?
C40 C38 C32 113.9(11) . . ?
C40 C38 C41 104.0(12) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 C42 H42A 109.5 . . ?
O2 C42 H42B 109.5 . . ?
O2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C43 H43A 109.5 . . ?
N2 C43 H43B 109.5 . . ?
N2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 S1 114.7(5) . . ?
C45 C44 C46 109.8(7) . . ?
C45 C44 C47 112.3(9) . . ?
C46 C44 S1 101.7(5) . . ?
C46 C44 C47 111.5(7) . . ?
C47 C44 S1 106.4(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 B1 121.3(6) . . ?
C53 C48 B1 121.9(6) . . ?
C53 C48 C49 116.6(6) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.3(7) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C54 117.6(7) . . ?
C51 C50 C49 122.3(7) . . ?
C51 C50 C54 120.1(7) . . ?
C50 C51 H51 120.9 . . ?
C50 C51 C52 118.2(7) . . ?
C52 C51 H51 120.9 . . ?
C51 C52 C53 119.8(7) . . ?
C51 C52 C55 120.5(7) . . ?
C53 C52 C55 119.6(7) . . ?
C48 C53 H53 118.7 . . ?
C52 C53 C48 122.7(6) . . ?
C52 C53 H53 118.7 . . ?
F4 C54 F5 103.5(8) . . ?
F4 C54 C50 114.1(8) . . ?
F5 C54 C50 113.3(7) . . ?
F6 C54 F4 110.8(9) . . ?
F6 C54 F5 100.2(9) . . ?
F6 C54 C50 113.8(8) . . ?
F1 C55 F3 102.7(10) . . ?
F1 C55 C52 112.3(9) . . ?
F2 C55 F1 106.5(11) . . ?
F2 C55 F3 106.7(9) . . ?
F2 C55 C52 115.1(9) . . ?
F3 C55 C52 112.6(10) . . ?
C57 C56 B1 121.4(5) . . ?
C57 C56 C61 115.5(6) . . ?
C61 C56 B1 122.8(6) . . ?
C56 C57 H57 118.6 . . ?
C56 C57 C58 122.9(6) . . ?
C58 C57 H57 118.6 . . ?
C57 C58 C63 119.9(6) . . ?
C59 C58 C57 120.1(6) . . ?
C59 C58 C63 120.0(6) . . ?
C58 C59 H59 120.9 . . ?
C60 C59 C58 118.1(6) . . ?
C60 C59 H59 120.9 . . ?
C59 C60 C61 120.7(6) . . ?
C59 C60 C62 118.5(7) . . ?
C61 C60 C62 120.8(7) . . ?
C56 C61 H61 118.7 . . ?
C60 C61 C56 122.6(6) . . ?
C60 C61 H61 118.7 . . ?
F13 C62 F14 103.9(7) . . ?
F13 C62 C60 114.1(7) . . ?
F14 C62 C60 114.0(8) . . ?
F15 C62 F13 104.9(9) . . ?
F15 C62 F14 106.1(8) . . ?
F15 C62 C60 112.8(7) . . ?
F16 C63 F17 111.2(9) . . ?
F16 C63 F18 92.4(9) . . ?
F16 C63 C58 114.9(7) . . ?
F17 C63 F18 105.0(8) . . ?
F17 C63 C58 117.7(7) . . ?
F18 C63 C58 112.4(8) . . ?
C65 C64 B1 119.8(5) . . ?
C65 C64 C69 115.2(6) . . ?
C69 C64 B1 124.2(5) . . ?
C64 C65 H65 118.6 . . ?
C66 C65 C64 122.8(6) . . ?
C66 C65 H65 118.6 . . ?
C65 C66 C67 121.6(6) . . ?
C65 C66 C71 118.9(6) . . ?
C67 C66 C71 119.5(6) . . ?
C66 C67 H67 121.5 . . ?
C68 C67 C66 117.0(6) . . ?
C68 C67 H67 121.5 . . ?
C67 C68 C70 119.0(6) . . ?
C69 C68 C67 120.7(6) . . ?
C69 C68 C70 120.3(6) . . ?
C64 C69 H69 118.7 . . ?
C68 C69 C64 122.6(6) . . ?
C68 C69 H69 118.7 . . ?
F19 C70 F21 102.8(6) . . ?
F19 C70 C68 112.3(6) . . ?
F20 C70 F19 107.0(6) . . ?
F20 C70 F21 106.7(7) . . ?
F20 C70 C68 113.4(5) . . ?
F21 C70 C68 113.8(6) . . ?
F22 C71 C66 111.5(7) . . ?
F23 C71 F22 106.0(7) . . ?
F23 C71 F24 106.9(7) . . ?
F23 C71 C66 114.2(6) . . ?
F24 C71 F22 105.1(6) . . ?
F24 C71 C66 112.4(7) . . ?
C73 C72 B1 122.6(6) . . ?
C73 C72 C77 114.9(6) . . ?
C77 C72 B1 122.2(5) . . ?
C72 C73 H73 118.5 . . ?
C74 C73 C72 123.0(6) . . ?
C74 C73 H73 118.5 . . ?
C73 C74 C75 120.9(7) . . ?
C73 C74 C79 119.7(6) . . ?
C75 C74 C79 119.4(6) . . ?
C74 C75 H75 121.5 . . ?
C76 C75 C74 116.9(6) . . ?
C76 C75 H75 121.5 . . ?
C75 C76 C78 117.8(7) . . ?
C77 C76 C75 121.7(6) . . ?
C77 C76 C78 120.4(7) . . ?
C72 C77 H77 118.7 . . ?
C76 C77 C72 122.5(6) . . ?
C76 C77 H77 118.7 . . ?
F7 C78 C76 114.2(7) . . ?
F8 C78 F7 100.6(8) . . ?
F8 C78 C76 114.1(8) . . ?
F9 C78 F7 109.8(9) . . ?
F9 C78 F8 104.3(9) . . ?
F9 C78 C76 112.8(7) . . ?
F10 C79 F12 101.9(8) . . ?
F10 C79 C74 114.0(7) . . ?
F11 C79 F10 106.3(7) . . ?
F11 C79 F12 106.6(9) . . ?
F11 C79 C74 113.8(7) . . ?
F12 C79 C74 113.1(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.601 0.250 0.500 640.3 114.4 ?
2 0.014 0.012 0.743 8.1 0.5 ?
3 -0.087 0.750 0.000 640.3 114.9 ?
4 -0.014 0.512 0.757 8.1 0.5 ?
5 0.486 -0.012 0.243 8.1 0.5 ?
6 0.514 0.488 0.257 8.1 0.5 ?

_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 3.121
_oxdiff_exptl_absorpt_empirical_full_min 0.372
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2371593'
loop_
_audit_author_name
_audit_author_address
'Zhou Luo'
;East China Normal University 
China
;
_audit_update_record             
;
2024-07-17 deposited with the CCDC.	2024-09-30 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         'C47 H74 Cl Ir N O2 P S [+ solvent]'
_chemical_formula_sum            'C47 H74 Cl Ir N O2 P S'
_chemical_formula_weight         975.75

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'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
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           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   44.8783(13)
_cell_length_b                   11.8093(3)
_cell_length_c                   21.0380(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.4690(10)
_cell_angle_gamma                90
_cell_volume                     10066.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    187(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      3.97
_cell_measurement_theta_max      68.38

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             4032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    6.560
_shelx_estimated_absorpt_T_min   0.420
_shelx_estimated_absorpt_T_max   0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5248
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      187(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103747
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.181
_diffrn_reflns_theta_max         68.562
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             18311
_reflns_number_gt                17295
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.985

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0465P)²+15.7517P] 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   0.066(7)
_chemical_absolute_configuration AD
_refine_ls_number_reflns         18311
_refine_ls_number_parameters     996
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.075
_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 0.54665(2) 0.92298(2) 0.82159(2) 0.02366(7) Uani 1 1 d . . . . .
Ir2 Ir 0.56166(2) 0.41735(2) 0.33092(2) 0.02523(7) Uani 1 1 d . . . . .
Cl1 Cl 0.54017(4) 1.11539(12) 0.78998(8) 0.0339(3) Uani 1 1 d . . . . .
Cl2 Cl 0.55710(4) 0.61202(12) 0.30630(8) 0.0365(3) Uani 1 1 d . . . . .
S1 S 0.67537(4) 0.93931(17) 0.87735(10) 0.0497(5) Uani 1 1 d . . . . .
S2 S 0.69179(4) 0.4018(2) 0.38699(10) 0.0545(5) Uani 1 1 d . . . . .
P1 P 0.53473(4) 0.88986(11) 0.70272(7) 0.0234(3) Uani 1 1 d . . . . .
P2 P 0.55088(4) 0.39434(11) 0.21233(7) 0.0241(3) Uani 1 1 d . . . . .
O1 O 0.66537(13) 0.5281(4) 0.7103(3) 0.0528(14) Uani 1 1 d . . . . .
O2 O 0.67435(13) 0.9340(7) 0.9469(3) 0.0760(19) Uani 1 1 d . . . . .
O3 O 0.68781(15) 0.0399(5) 0.2020(3) 0.0602(15) Uani 1 1 d . . . . .
O4 O 0.69122(16) 0.3857(6) 0.4563(4) 0.080(2) Uani 1 1 d . . . . .
N1 N 0.64181(13) 1.0081(5) 0.8194(3) 0.0345(12) Uani 1 1 d . . . . .
C2 C 0.64883(16) 0.6328(6) 0.7885(3) 0.0359(14) Uani 1 1 d . . . . .
N2 N 0.65957(15) 0.4800(5) 0.3339(3) 0.0417(14) Uani 1 1 d . . . . .
C1 C 0.65542(16) 0.6303(6) 0.7285(4) 0.0387(16) Uani 1 1 d . . . . .
C16 C 0.61437(13) 0.9331(6) 0.7713(3) 0.0279(12) Uani 1 1 d . . . . .
H16 H 0.600823 0.910946 0.796634 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6303(2) 1.1033(6) 0.8467(4) 0.0461(18) Uani 1 1 d . . . . .
H17A H 0.606151 1.104699 0.824502 0.069 Uiso 1 1 calc R U . . .
H17B H 0.638748 1.173990 0.836166 0.069 Uiso 1 1 calc R U . . .
H17C H 0.638369 1.095300 0.897745 0.069 Uiso 1 1 calc R U . . .
C18 C 0.70945(19) 1.0358(9) 0.8901(5) 0.060(2) Uani 1 1 d . . . . .
C19 C 0.7108(3) 1.1379(9) 0.9328(7) 0.082(3) Uani 1 1 d . . . . .
H19A H 0.732668 1.172826 0.949563 0.123 Uiso 1 1 calc R U . . .
H19B H 0.706652 1.115790 0.973142 0.123 Uiso 1 1 calc R U . . .
H19C H 0.693952 1.192235 0.903640 0.123 Uiso 1 1 calc R U . . .
C20 C 0.7401(2) 0.9639(11) 0.9330(9) 0.130(7) Uani 1 1 d . . . . .
H20A H 0.759754 1.001013 0.933409 0.195 Uiso 1 1 calc R U . . .
H20B H 0.737628 0.888793 0.911527 0.195 Uiso 1 1 calc R U . . .
H20C H 0.742590 0.956173 0.981383 0.195 Uiso 1 1 calc R U . . .
C21 C 0.7068(4) 1.069(2) 0.8180(8) 0.208(13) Uani 1 1 d . . . . .
H21A H 0.726204 1.113354 0.823595 0.311 Uiso 1 1 calc R U . . .
H21B H 0.686822 1.114533 0.793265 0.311 Uiso 1 1 calc R U . . .
H21C H 0.705555 1.000554 0.790662 0.311 Uiso 1 1 calc R U . . .
C3 C 0.63387(15) 0.7316(5) 0.7976(3) 0.0327(14) Uani 1 1 d . . . . .
H3 H 0.627297 0.734424 0.834902 0.039 Uiso 1 1 calc R U . . .
C22 C 0.59261(16) 1.0010(5) 0.7072(3) 0.0295(13) Uani 1 1 d . . . . .
C23 C 0.60749(18) 1.0816(6) 0.6809(4) 0.0404(16) Uani 1 1 d . . . . .
H23 H 0.630754 1.091263 0.703794 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5892(2) 1.1473(6) 0.6225(4) 0.0473(18) Uani 1 1 d . . . . .
H24 H 0.599852 1.198372 0.604069 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5559(2) 1.1376(7) 0.5921(4) 0.0408(18) Uani 1 1 d . . . . .
H25 H 0.543017 1.185831 0.553968 0.049 Uiso 1 1 calc R U . . .
C26 C 0.54050(18) 1.0594(6) 0.6155(4) 0.0340(15) Uani 1 1 d . . . . .
H26 H 0.517187 1.052007 0.591626 0.041 Uiso 1 1 calc R U . . .
C27 C 0.55789(15) 0.9898(5) 0.6735(3) 0.0275(12) Uani 1 1 d . . . . .
C28 C 0.54513(15) 0.7516(5) 0.6746(3) 0.0248(12) Uani 1 1 d . . . . .
H28 H 0.568374 0.735560 0.709107 0.030 Uiso 1 1 calc R U . . .
C29 C 0.52513(17) 0.6498(5) 0.6796(3) 0.0331(14) Uani 1 1 d . . . . .
H29A H 0.524715 0.649225 0.726271 0.040 Uiso 1 1 calc R U . . .
H29B H 0.502110 0.655961 0.643098 0.040 Uiso 1 1 calc R U . . .
C30 C 0.5404(2) 0.5399(6) 0.6694(4) 0.0416(17) Uani 1 1 d . . . . .
H30A H 0.527119 0.474844 0.672055 0.050 Uiso 1 1 calc R U . . .
H30B H 0.562982 0.531794 0.707587 0.050 Uiso 1 1 calc R U . . .
C31 C 0.5420(2) 0.5387(6) 0.5982(4) 0.0416(17) Uani 1 1 d . . . . .
H31A H 0.553617 0.469456 0.594494 0.050 Uiso 1 1 calc R U . . .
H31B H 0.519364 0.537018 0.559912 0.050 Uiso 1 1 calc R U . . .
C32 C 0.56003(19) 0.6424(7) 0.5897(4) 0.0415(17) Uani 1 1 d . . . . .
H32A H 0.583607 0.637537 0.623435 0.050 Uiso 1 1 calc R U . . .
H32B H 0.558755 0.643145 0.541588 0.050 Uiso 1 1 calc R U . . .
C33 C 0.5458(2) 0.7508(6) 0.6021(4) 0.0362(16) Uani 1 1 d . . . . .
H33A H 0.523083 0.760364 0.564909 0.043 Uiso 1 1 calc R U . . .
H33B H 0.559208 0.815347 0.599104 0.043 Uiso 1 1 calc R U . . .
C34 C 0.49024(12) 0.9275(6) 0.6506(2) 0.0269(11) Uani 1 1 d . . . . .
H34 H 0.488868 1.012028 0.649200 0.032 Uiso 1 1 calc R U . . .
C35 C 0.47093(15) 0.8861(5) 0.6915(3) 0.0281(13) Uani 1 1 d . . . . .
H35A H 0.481279 0.916707 0.739998 0.034 Uiso 1 1 calc R U . . .
H35B H 0.471877 0.802461 0.694488 0.034 Uiso 1 1 calc R U . . .
C36 C 0.43453(13) 0.9247(9) 0.6549(3) 0.0338(12) Uani 1 1 d . . . . .
H36A H 0.422362 0.892470 0.680301 0.041 Uiso 1 1 calc R U . . .
H36B H 0.433565 1.008236 0.657410 0.041 Uiso 1 1 calc R U . . .
C37 C 0.41790(16) 0.8881(6) 0.5786(3) 0.0392(16) Uani 1 1 d . . . . .
H37A H 0.415959 0.804566 0.576157 0.047 Uiso 1 1 calc R U . . .
H37B H 0.395351 0.920293 0.556239 0.047 Uiso 1 1 calc R U . . .
C38 C 0.43703(14) 0.9266(8) 0.5388(3) 0.0403(14) Uani 1 1 d . . . . .
H38A H 0.436795 1.010408 0.536665 0.048 Uiso 1 1 calc R U . . .
H38B H 0.426189 0.897656 0.489940 0.048 Uiso 1 1 calc R U . . .
C39 C 0.47262(15) 0.8855(6) 0.5732(3) 0.0336(15) Uani 1 1 d . . . . .
H39A H 0.484538 0.913994 0.546250 0.040 Uiso 1 1 calc R U . . .
H39B H 0.473019 0.801667 0.572231 0.040 Uiso 1 1 calc R U . . .
C40 C 0.57664(18) 0.9699(6) 0.9306(3) 0.0355(15) Uani 1 1 d . . . . .
H40 H 0.586135 1.047954 0.936971 0.043 Uiso 1 1 calc R U . . .
C41 C 0.60166(18) 0.8781(7) 0.9674(3) 0.0449(18) Uani 1 1 d . . . . .
H41A H 0.606932 0.879553 1.018228 0.054 Uiso 1 1 calc R U . . .
H41B H 0.622222 0.895148 0.962770 0.054 Uiso 1 1 calc R U . . .
C42 C 0.59015(18) 0.7595(6) 0.9391(3) 0.0393(16) Uani 1 1 d . . . . .
H42A H 0.580566 0.722691 0.968355 0.047 Uiso 1 1 calc R U . . .
H42B H 0.609472 0.714222 0.943292 0.047 Uiso 1 1 calc R U . . .
C43 C 0.56449(16) 0.7594(5) 0.8622(3) 0.0300(13) Uani 1 1 d . . . . .
H43 H 0.570560 0.711345 0.830446 0.036 Uiso 1 1 calc R U . . .
C44 C 0.53007(16) 0.7663(5) 0.8423(3) 0.0268(12) Uani 1 1 d . . . . .
H44 H 0.516525 0.722233 0.798771 0.032 Uiso 1 1 calc R U . . .
C45 C 0.51378(17) 0.7791(5) 0.8913(3) 0.0324(14) Uani 1 1 d . . . . .
H45A H 0.514993 0.706003 0.915312 0.039 Uiso 1 1 calc R U . . .
H45B H 0.490175 0.797540 0.863305 0.039 Uiso 1 1 calc R U . . .
C46 C 0.52957(17) 0.8711(6) 0.9468(3) 0.0326(14) Uani 1 1 d . . . . .
H46A H 0.512752 0.902607 0.960574 0.039 Uiso 1 1 calc R U . . .
H46B H 0.547315 0.837111 0.989208 0.039 Uiso 1 1 calc R U . . .
C47 C 0.54390(16) 0.9661(5) 0.9199(3) 0.0297(13) Uani 1 1 d . . . . .
H47 H 0.534002 1.042072 0.919563 0.036 Uiso 1 1 calc R U . . .
C48 C 0.67195(16) 0.1312(6) 0.2165(4) 0.0377(15) Uani 1 1 d . . . . .
C49 C 0.66147(16) 0.1183(6) 0.2697(3) 0.0348(14) Uani 1 1 d . . . . .
C50 C 0.64751(16) 0.2104(6) 0.2870(3) 0.0350(14) Uani 1 1 d . . . . .
H50 H 0.640510 0.202521 0.323432 0.042 Uiso 1 1 calc R U . . .
C51 C 0.64331(16) 0.3135(5) 0.2534(3) 0.0320(14) Uani 1 1 d . . . . .
C52 C 0.65207(17) 0.3223(6) 0.1977(3) 0.0366(15) Uani 1 1 d . . . . .
H52 H 0.648571 0.391932 0.172865 0.044 Uiso 1 1 calc R U . . .
C53 C 0.66605(17) 0.2303(6) 0.1770(4) 0.0382(15) Uani 1 1 d . . . . .
C54 C 0.7260(3) 0.0648(12) 0.2376(7) 0.098(4) Uani 1 1 d . . . . .
H54A H 0.737909 -0.001319 0.232395 0.147 Uiso 1 1 calc R U . . .
H54B H 0.733071 0.080785 0.287753 0.147 Uiso 1 1 calc R U . . .
H54C H 0.730646 0.130483 0.214914 0.147 Uiso 1 1 calc R U . . .
C55 C 0.6651(2) 0.0031(7) 0.3093(4) 0.0513(19) Uani 1 1 d . . . . .
C56 C 0.6462(2) -0.0908(8) 0.2552(6) 0.075(3) Uani 1 1 d . . . . .
H56A H 0.649344 -0.163701 0.279587 0.113 Uiso 1 1 calc R U . . .
H56B H 0.654727 -0.095708 0.219545 0.113 Uiso 1 1 calc R U . . .
H56C H 0.622631 -0.072376 0.232461 0.113 Uiso 1 1 calc R U . . .
C57 C 0.7022(3) -0.0298(11) 0.3487(6) 0.091(4) Uani 1 1 d . . . . .
H57A H 0.704344 -0.099249 0.375832 0.136 Uiso 1 1 calc R U . . .
H57B H 0.714343 0.031632 0.380755 0.136 Uiso 1 1 calc R U . . .
H57C H 0.711268 -0.042298 0.314458 0.136 Uiso 1 1 calc R U . . .
C58 C 0.6520(3) 0.0113(9) 0.3646(6) 0.088(4) Uani 1 1 d . . . . .
H58A H 0.664104 0.070114 0.398808 0.131 Uiso 1 1 calc R U . . .
H58B H 0.654886 -0.061628 0.388762 0.131 Uiso 1 1 calc R U . . .
H58C H 0.628470 0.030693 0.341887 0.131 Uiso 1 1 calc R U . . .
C59 C 0.6724(2) 0.2481(8) 0.1105(5) 0.061(2) Uani 1 1 d . . . . .
C60 C 0.6752(5) 0.1404(12) 0.0814(11) 0.161(9) Uani 1 1 d . . . . .
H60A H 0.661065 0.084704 0.089522 0.242 Uiso 1 1 calc R U . . .
H60B H 0.698232 0.114684 0.104129 0.242 Uiso 1 1 calc R U . . .
H60C H 0.668407 0.148498 0.030651 0.242 Uiso 1 1 calc R U . . .
C61 C 0.7008(4) 0.3265(18) 0.1272(8) 0.161(9) Uani 1 1 d . . . . .
H61A H 0.721462 0.283937 0.149511 0.241 Uiso 1 1 calc R U . . .
H61B H 0.700250 0.385575 0.159421 0.241 Uiso 1 1 calc R U . . .
H61C H 0.699257 0.361410 0.083685 0.241 Uiso 1 1 calc R U . . .
C62 C 0.6425(4) 0.3055(16) 0.0544(6) 0.135(7) Uani 1 1 d . . . . .
H62A H 0.623658 0.253376 0.038063 0.202 Uiso 1 1 calc R U . . .
H62B H 0.647269 0.326749 0.014751 0.202 Uiso 1 1 calc R U . . .
H62C H 0.637135 0.373559 0.074122 0.202 Uiso 1 1 calc R U . . .
C63 C 0.63115(14) 0.4161(7) 0.2798(3) 0.0342(12) Uani 1 1 d . . . . .
H63 H 0.617131 0.387931 0.302693 0.041 Uiso 1 1 calc R U . . .
C64 C 0.64875(19) 0.5703(6) 0.3674(4) 0.0456(18) Uani 1 1 d . . . . .
H64A H 0.624718 0.566899 0.350367 0.068 Uiso 1 1 calc R U . . .
H64B H 0.655005 0.644085 0.355637 0.068 Uiso 1 1 calc R U . . .
H64C H 0.659308 0.559889 0.418610 0.068 Uiso 1 1 calc R U . . .
C65 C 0.7270(2) 0.4977(11) 0.4053(6) 0.079(3) Uani 1 1 d . . . . .
C66 C 0.7239(4) 0.536(2) 0.3336(8) 0.204(13) Uani 1 1 d . . . . .
H66A H 0.745700 0.558485 0.337589 0.306 Uiso 1 1 calc R U . . .
H66B H 0.708811 0.600615 0.317165 0.306 Uiso 1 1 calc R U . . .
H66C H 0.715346 0.473597 0.299825 0.306 Uiso 1 1 calc R U . . .
C67 C 0.7563(2) 0.4149(16) 0.4441(7) 0.130(6) Uani 1 1 d . . . . .
H67A H 0.776905 0.449954 0.448371 0.194 Uiso 1 1 calc R U . . .
H67B H 0.752580 0.344342 0.417269 0.194 Uiso 1 1 calc R U . . .
H67C H 0.757973 0.398448 0.491181 0.194 Uiso 1 1 calc R U . . .
C68 C 0.7285(3) 0.5946(10) 0.4509(8) 0.109(5) Uani 1 1 d . . . . .
H68A H 0.751402 0.620486 0.475747 0.164 Uiso 1 1 calc R U . . .
H68B H 0.720336 0.571249 0.485240 0.164 Uiso 1 1 calc R U . . .
H68C H 0.714793 0.656501 0.421996 0.164 Uiso 1 1 calc R U . . .
C69 C 0.61046(17) 0.4976(5) 0.2214(3) 0.0325(14) Uani 1 1 d . . . . .
C70 C 0.57581(17) 0.4958(5) 0.1886(3) 0.0314(14) Uani 1 1 d . . . . .
C71 C 0.55917(19) 0.5759(6) 0.1374(4) 0.0351(15) Uani 1 1 d . . . . .
H71 H 0.535729 0.575500 0.115454 0.042 Uiso 1 1 calc R U . . .
C72 C 0.5761(2) 0.6576(7) 0.1170(4) 0.049(2) Uani 1 1 d . . . . .
H72 H 0.564295 0.711467 0.081540 0.059 Uiso 1 1 calc R U . . .
C73 C 0.6102(2) 0.6589(6) 0.1491(4) 0.0482(18) Uani 1 1 d . . . . .
H73 H 0.621928 0.713336 0.135500 0.058 Uiso 1 1 calc R U . . .
C74 C 0.6270(2) 0.5815(6) 0.2004(4) 0.0440(17) Uani 1 1 d . . . . .
H74 H 0.650410 0.584094 0.222632 0.053 Uiso 1 1 calc R U . . .
C75 C 0.55847(18) 0.4537(5) 0.4297(3) 0.0359(15) Uani 1 1 d . . . . .
H75 H 0.549326 0.530008 0.431964 0.043 Uiso 1 1 calc R U . . .
C76 C 0.59190(19) 0.4538(5) 0.4413(3) 0.0389(16) Uani 1 1 d . . . . .
H76 H 0.602297 0.530620 0.450305 0.047 Uiso 1 1 calc R U . . .
C77 C 0.6158(2) 0.3586(7) 0.4752(4) 0.0478(18) Uani 1 1 d . . . . .
H77A H 0.637190 0.378291 0.474949 0.057 Uiso 1 1 calc R U . . .
H77B H 0.619484 0.352320 0.524932 0.057 Uiso 1 1 calc R U . . .
C78 C 0.6051(2) 0.2449(6) 0.4407(4) 0.053(2) Uani 1 1 d . . . . .
H78A H 0.596363 0.199610 0.468545 0.063 Uiso 1 1 calc R U . . .
H78B H 0.624624 0.204731 0.441536 0.063 Uiso 1 1 calc R U . . .
C79 C 0.57869(17) 0.2511(5) 0.3644(3) 0.0301(14) Uani 1 1 d . . . . .
H79 H 0.583845 0.206141 0.330086 0.036 Uiso 1 1 calc R U . . .
C80 C 0.54495(18) 0.2578(5) 0.3483(3) 0.0323(14) Uani 1 1 d . . . . .
H80 H 0.530615 0.217778 0.303639 0.039 Uiso 1 1 calc DR U . . .
C81 C 0.5296(2) 0.2650(6) 0.3998(4) 0.0481(19) Uani 1 1 d . . . . .
H81A H 0.505546 0.277236 0.373065 0.058 Uiso 1 1 calc R U . . .
H81B H 0.532809 0.191681 0.424696 0.058 Uiso 1 1 calc R U . . .
C82 C 0.5435(2) 0.3569(6) 0.4530(4) 0.0458(18) Uani 1 1 d . . . . .
H82A H 0.560574 0.324224 0.496775 0.055 Uiso 1 1 calc R U . . .
H82B H 0.525659 0.387166 0.464047 0.055 Uiso 1 1 calc R U . . .
C83 C 0.50713(13) 0.4367(5) 0.1607(3) 0.0265(12) Uani 1 1 d . . . . .
H83 H 0.506401 0.520837 0.165165 0.032 Uiso 1 1 calc R U . . .
C84 C 0.48585(15) 0.3867(5) 0.1959(3) 0.0296(13) Uani 1 1 d . . . . .
H84A H 0.486423 0.302985 0.194052 0.036 Uiso 1 1 calc R U . . .
H84B H 0.495432 0.409562 0.246026 0.036 Uiso 1 1 calc R U . . .
C85 C 0.45057(14) 0.4262(10) 0.1602(3) 0.0406(14) Uani 1 1 d . . . . .
H85A H 0.449756 0.508337 0.168628 0.049 Uiso 1 1 calc R U . . .
H85B H 0.437576 0.386708 0.181367 0.049 Uiso 1 1 calc R U . . .
C86 C 0.43490(16) 0.4045(7) 0.0814(3) 0.0452(17) Uani 1 1 d . . . . .
H86A H 0.432533 0.321845 0.072581 0.054 Uiso 1 1 calc R U . . .
H86B H 0.412579 0.438531 0.059887 0.054 Uiso 1 1 calc R U . . .
C87 C 0.45523(18) 0.4533(6) 0.0478(3) 0.0434(17) Uani 1 1 d . . . . .
H87A H 0.455392 0.536867 0.052013 0.052 Uiso 1 1 calc R U . . .
H87B H 0.444989 0.434145 -0.002902 0.052 Uiso 1 1 calc R U . . .
C88 C 0.49055(15) 0.4102(7) 0.0809(3) 0.0356(13) Uani 1 1 d . . . . .
H88A H 0.503200 0.446700 0.057867 0.043 Uiso 1 1 calc R U . . .
H88B H 0.490693 0.327456 0.073679 0.043 Uiso 1 1 calc R U . . .
C89 C 0.55959(16) 0.2570(5) 0.1800(3) 0.0254(12) Uani 1 1 d . . . . .
H89 H 0.581996 0.233856 0.215658 0.030 Uiso 1 1 calc R U . . .
C90 C 0.53666(16) 0.1602(5) 0.1781(3) 0.0302(13) Uani 1 1 d . . . . .
H90A H 0.535097 0.156789 0.223565 0.036 Uiso 1 1 calc DR U . . .
H90B H 0.514284 0.174702 0.140503 0.036 Uiso 1 1 calc R U . . .
C91 C 0.54925(18) 0.0479(5) 0.1645(4) 0.0358(15) Uani 1 1 d . . . . .
H91A H 0.533730 -0.013197 0.162358 0.043 Uiso 1 1 calc R U . . .
H91B H 0.570967 0.030765 0.203762 0.043 Uiso 1 1 calc R U . . .
C92 C 0.55267(19) 0.0517(6) 0.0951(4) 0.0399(16) Uani 1 1 d . . . . .
H92A H 0.530583 0.060501 0.055327 0.048 Uiso 1 1 calc R U . . .
H92B H 0.562282 -0.020340 0.088589 0.048 Uiso 1 1 calc R U . . .
C93 C 0.57494(18) 0.1512(6) 0.0952(4) 0.0364(16) Uani 1 1 d . . . . .
H93A H 0.597664 0.137905 0.131606 0.044 Uiso 1 1 calc R U . . .
H93B H 0.575709 0.155101 0.048886 0.044 Uiso 1 1 calc R U . . .
C94 C 0.56228(18) 0.2627(6) 0.1097(3) 0.0319(14) Uani 1 1 d . . . . .
H94A H 0.540337 0.279417 0.071108 0.038 Uiso 1 1 calc R U . . .
H94B H 0.577521 0.324474 0.111437 0.038 Uiso 1 1 calc R U . . .
C4 C 0.62831(16) 0.8250(5) 0.7547(3) 0.0322(14) Uani 1 1 d . . . . .
C5 C 0.63829(16) 0.8224(6) 0.7009(3) 0.0331(14) Uani 1 1 d . . . . .
H5 H 0.635319 0.887799 0.672532 0.040 Uiso 1 1 calc R U . . .
C6 C 0.65264(16) 0.7258(6) 0.6875(3) 0.0352(14) Uani 1 1 d . . . . .
C7 C 0.6391(2) 0.4491(7) 0.6783(5) 0.068(2) Uani 1 1 d . . . . .
H7A H 0.647396 0.381484 0.663983 0.102 Uiso 1 1 calc R U . . .
H7B H 0.621527 0.483701 0.636760 0.102 Uiso 1 1 calc R U . . .
H7C H 0.630413 0.427619 0.712012 0.102 Uiso 1 1 calc R U . . .
C8 C 0.66621(18) 0.7276(8) 0.6311(4) 0.052(2) Uani 1 1 d . . . . .
C9 C 0.6473(3) 0.6491(9) 0.5710(5) 0.071(3) Uani 1 1 d . . . . .
H9A H 0.653677 0.662796 0.532517 0.107 Uiso 1 1 calc R U . . .
H9B H 0.623605 0.662708 0.554250 0.107 Uiso 1 1 calc R U . . .
H9C H 0.652352 0.570453 0.586916 0.107 Uiso 1 1 calc R U . . .
C10 C 0.7027(2) 0.6951(10) 0.6640(5) 0.069(3) Uani 1 1 d . . . . .
H10A H 0.710586 0.691860 0.627259 0.103 Uiso 1 1 calc R U . . .
H10B H 0.705437 0.620716 0.686514 0.103 Uiso 1 1 calc R U . . .
H10C H 0.715387 0.751699 0.699285 0.103 Uiso 1 1 calc R U . . .
C11 C 0.6643(2) 0.8497(8) 0.6006(4) 0.059(2) Uani 1 1 d . . . . .
H11A H 0.674734 0.850313 0.568149 0.088 Uiso 1 1 calc R U . . .
H11B H 0.675801 0.902832 0.639221 0.088 Uiso 1 1 calc R U . . .
H11C H 0.641116 0.872411 0.575266 0.088 Uiso 1 1 calc R U . . .
C12 C 0.65963(19) 0.5445(7) 0.8477(4) 0.0494(19) Uani 1 1 d . . . . .
C13 C 0.6764(3) 0.6089(10) 0.9198(5) 0.086(3) Uani 1 1 d . . . . .
H13A H 0.684555 0.553941 0.958394 0.129 Uiso 1 1 calc R U . . .
H13B H 0.660262 0.659006 0.925188 0.129 Uiso 1 1 calc R U . . .
H13C H 0.694937 0.654008 0.920678 0.129 Uiso 1 1 calc R U . . .
C14 C 0.6863(3) 0.4594(10) 0.8508(7) 0.087(4) Uani 1 1 d . . . . .
H14A H 0.695498 0.421107 0.896619 0.131 Uiso 1 1 calc R U . . .
H14B H 0.703953 0.499783 0.844618 0.131 Uiso 1 1 calc R U . . .
H14C H 0.676448 0.403140 0.813275 0.131 Uiso 1 1 calc R U . . .
C15 C 0.6308(3) 0.4819(10) 0.8495(6) 0.087(4) Uani 1 1 d . . . . .
H15A H 0.614410 0.536481 0.849805 0.131 Uiso 1 1 calc R U . . .
H15B H 0.638429 0.435062 0.891981 0.131 Uiso 1 1 calc R U . . .
H15C H 0.620759 0.433461 0.807746 0.131 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 C44 2.109(6) . ?
Ir1 C43 2.125(6) . ?
Ir1 C40 2.173(6) . ?
Ir1 C47 2.185(5) . ?
Ir1 Cl1 2.3501(15) . ?
Ir1 P1 2.3541(13) . ?
Ir2 C79 2.114(6) . ?
Ir2 C80 2.117(6) . ?
Ir2 C76 2.170(6) . ?
Ir2 C75 2.187(6) . ?
Ir2 P2 2.3441(13) . ?
Ir2 Cl2 2.3460(15) . ?
S1 O2 1.485(7) . ?
S1 N1 1.684(6) . ?
S1 C18 1.832(9) . ?
S2 O4 1.483(7) . ?
S2 N2 1.674(7) . ?
S2 C65 1.844(10) . ?
P1 C27 1.844(6) . ?
P1 C28 1.864(6) . ?
P1 C34 1.872(5) . ?
P2 C70 1.849(6) . ?
P2 C83 1.858(6) . ?
P2 C89 1.864(6) . ?
O1 C1 1.397(8) . ?
O1 C7 1.425(10) . ?
O3 C48 1.396(8) . ?
O3 C54 1.573(13) . ?
N1 C17 1.453(9) . ?
N1 C16 1.501(8) . ?
C2 C3 1.401(9) . ?
C2 C1 1.414(10) . ?
C2 C12 1.534(10) . ?
N2 C64 1.471(9) . ?
N2 C63 1.498(8) . ?
C1 C6 1.392(10) . ?
C16 C22 1.512(9) . ?
C16 C4 1.526(9) . ?
C18 C19 1.488(13) . ?
C18 C21 1.521(17) . ?
C18 C20 1.537(14) . ?
C3 C4 1.378(9) . ?
C22 C23 1.406(9) . ?
C22 C27 1.413(9) . ?
C23 C24 1.384(10) . ?
C24 C25 1.356(11) . ?
C25 C26 1.365(10) . ?
C26 C27 1.397(9) . ?
C28 C29 1.531(8) . ?
C28 C33 1.537(8) . ?
C29 C30 1.526(9) . ?
C30 C31 1.529(9) . ?
C31 C32 1.519(11) . ?
C32 C33 1.502(10) . ?
C34 C35 1.539(7) . ?
C34 C39 1.555(8) . ?
C35 C36 1.545(8) . ?
C36 C37 1.513(9) . ?
C37 C38 1.504(9) . ?
C38 C39 1.522(8) . ?
C40 C47 1.388(10) . ?
C40 C41 1.513(10) . ?
C41 C42 1.523(11) . ?
C42 C43 1.530(9) . ?
C43 C44 1.418(9) . ?
C44 C45 1.506(8) . ?
C45 C46 1.527(9) . ?
C46 C47 1.518(9) . ?
C48 C53 1.392(10) . ?
C48 C49 1.397(10) . ?
C49 C50 1.380(10) . ?
C49 C55 1.567(10) . ?
C50 C51 1.380(9) . ?
C51 C52 1.391(9) . ?
C51 C63 1.528(10) . ?
C52 C53 1.414(10) . ?
C53 C59 1.556(10) . ?
C55 C58 1.515(13) . ?
C55 C56 1.554(12) . ?
C55 C57 1.557(13) . ?
C59 C60 1.442(17) . ?
C59 C61 1.490(16) . ?
C59 C62 1.514(16) . ?
C63 C69 1.522(10) . ?
C65 C68 1.477(17) . ?
C65 C66 1.524(18) . ?
C65 C67 1.560(19) . ?
C69 C70 1.404(10) . ?
C69 C74 1.417(9) . ?
C70 C71 1.386(10) . ?
C71 C72 1.406(10) . ?
C72 C73 1.379(13) . ?
C73 C74 1.367(11) . ?
C75 C76 1.413(10) . ?
C75 C82 1.510(10) . ?
C76 C77 1.505(10) . ?
C77 C78 1.504(10) . ?
C78 C79 1.533(9) . ?
C79 C80 1.405(10) . ?
C80 C81 1.516(9) . ?
C81 C82 1.489(10) . ?
C83 C88 1.548(7) . ?
C83 C84 1.554(8) . ?
C84 C85 1.505(9) . ?
C85 C86 1.519(9) . ?
C86 C87 1.489(10) . ?
C87 C88 1.519(9) . ?
C89 C90 1.526(8) . ?
C89 C94 1.537(8) . ?
C90 C91 1.517(9) . ?
C91 C92 1.533(9) . ?
C92 C93 1.541(10) . ?
C93 C94 1.516(9) . ?
C4 C5 1.385(9) . ?
C5 C6 1.397(9) . ?
C6 C8 1.551(10) . ?
C8 C9 1.502(12) . ?
C8 C10 1.526(11) . ?
C8 C11 1.565(13) . ?
C12 C15 1.505(13) . ?
C12 C14 1.543(11) . ?
C12 C13 1.570(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C44 Ir1 C43 39.1(2) . . ?
C44 Ir1 C40 96.8(2) . . ?
C43 Ir1 C40 81.5(3) . . ?
C44 Ir1 C47 80.8(2) . . ?
C43 Ir1 C47 89.7(2) . . ?
C40 Ir1 C47 37.2(2) . . ?
C44 Ir1 Cl1 153.52(18) . . ?
C43 Ir1 Cl1 166.46(19) . . ?
C40 Ir1 Cl1 89.83(19) . . ?
C47 Ir1 Cl1 89.55(17) . . ?
C44 Ir1 P1 97.73(16) . . ?
C43 Ir1 P1 98.66(17) . . ?
C40 Ir1 P1 156.64(19) . . ?
C47 Ir1 P1 164.78(17) . . ?
Cl1 Ir1 P1 85.19(5) . . ?
C79 Ir2 C80 38.8(3) . . ?
C79 Ir2 C76 81.8(2) . . ?
C80 Ir2 C76 95.6(2) . . ?
C79 Ir2 C75 91.6(2) . . ?
C80 Ir2 C75 80.7(2) . . ?
C76 Ir2 C75 37.8(3) . . ?
C79 Ir2 P2 97.26(16) . . ?
C80 Ir2 P2 98.87(17) . . ?
C76 Ir2 P2 155.5(2) . . ?
C75 Ir2 P2 165.2(2) . . ?
C79 Ir2 Cl2 165.46(19) . . ?
C80 Ir2 Cl2 155.0(2) . . ?
C76 Ir2 Cl2 89.82(18) . . ?
C75 Ir2 Cl2 89.00(17) . . ?
P2 Ir2 Cl2 85.42(5) . . ?
O2 S1 N1 109.7(3) . . ?
O2 S1 C18 105.0(4) . . ?
N1 S1 C18 103.7(4) . . ?
O4 S2 N2 110.6(4) . . ?
O4 S2 C65 104.5(5) . . ?
N2 S2 C65 102.5(5) . . ?
C27 P1 C28 101.6(3) . . ?
C27 P1 C34 105.4(3) . . ?
C28 P1 C34 111.8(3) . . ?
C27 P1 Ir1 110.14(19) . . ?
C28 P1 Ir1 120.65(18) . . ?
C34 P1 Ir1 106.31(17) . . ?
C70 P2 C83 106.1(3) . . ?
C70 P2 C89 102.7(3) . . ?
C83 P2 C89 110.8(3) . . ?
C70 P2 Ir2 109.9(2) . . ?
C83 P2 Ir2 105.85(17) . . ?
C89 P2 Ir2 120.64(19) . . ?
C1 O1 C7 113.5(6) . . ?
C48 O3 C54 107.7(7) . . ?
C17 N1 C16 113.3(5) . . ?
C17 N1 S1 116.4(5) . . ?
C16 N1 S1 115.0(4) . . ?
C3 C2 C1 115.9(6) . . ?
C3 C2 C12 117.2(6) . . ?
C1 C2 C12 126.6(6) . . ?
C64 N2 C63 112.4(5) . . ?
C64 N2 S2 116.6(5) . . ?
C63 N2 S2 116.0(5) . . ?
C6 C1 O1 118.9(6) . . ?
C6 C1 C2 122.5(6) . . ?
O1 C1 C2 118.5(7) . . ?
N1 C16 C22 108.4(5) . . ?
N1 C16 C4 110.5(4) . . ?
C22 C16 C4 114.2(5) . . ?
C19 C18 C21 111.0(13) . . ?
C19 C18 C20 107.4(9) . . ?
C21 C18 C20 113.2(12) . . ?
C19 C18 S1 114.0(6) . . ?
C21 C18 S1 108.1(8) . . ?
C20 C18 S1 102.9(7) . . ?
C4 C3 C2 122.6(6) . . ?
C23 C22 C27 118.3(6) . . ?
C23 C22 C16 118.5(6) . . ?
C27 C22 C16 123.2(5) . . ?
C24 C23 C22 121.9(7) . . ?
C25 C24 C23 119.0(7) . . ?
C24 C25 C26 120.9(7) . . ?
C25 C26 C27 122.3(7) . . ?
C26 C27 C22 117.7(6) . . ?
C26 C27 P1 118.9(5) . . ?
C22 C27 P1 123.4(5) . . ?
C29 C28 C33 109.0(5) . . ?
C29 C28 P1 115.5(4) . . ?
C33 C28 P1 115.8(4) . . ?
C30 C29 C28 110.2(5) . . ?
C29 C30 C31 111.1(6) . . ?
C32 C31 C30 111.0(6) . . ?
C33 C32 C31 112.3(6) . . ?
C32 C33 C28 111.6(6) . . ?
C35 C34 C39 109.2(5) . . ?
C35 C34 P1 108.2(4) . . ?
C39 C34 P1 118.1(4) . . ?
C34 C35 C36 110.9(5) . . ?
C37 C36 C35 112.2(6) . . ?
C38 C37 C36 111.4(6) . . ?
C37 C38 C39 111.9(5) . . ?
C38 C39 C34 110.6(5) . . ?
C47 C40 C41 124.1(6) . . ?
C47 C40 Ir1 71.9(3) . . ?
C41 C40 Ir1 110.2(4) . . ?
C40 C41 C42 114.0(5) . . ?
C41 C42 C43 112.9(5) . . ?
C44 C43 C42 122.8(5) . . ?
C44 C43 Ir1 69.8(3) . . ?
C42 C43 Ir1 114.0(4) . . ?
C43 C44 C45 126.2(5) . . ?
C43 C44 Ir1 71.1(3) . . ?
C45 C44 Ir1 111.8(4) . . ?
C44 C45 C46 113.1(5) . . ?
C47 C46 C45 111.8(5) . . ?
C40 C47 C46 123.5(6) . . ?
C40 C47 Ir1 71.0(3) . . ?
C46 C47 Ir1 112.7(4) . . ?
C53 C48 O3 120.2(6) . . ?
C53 C48 C49 121.8(6) . . ?
O3 C48 C49 118.0(6) . . ?
C50 C49 C48 118.2(6) . . ?
C50 C49 C55 120.0(6) . . ?
C48 C49 C55 121.8(6) . . ?
C49 C50 C51 122.6(6) . . ?
C50 C51 C52 118.1(6) . . ?
C50 C51 C63 120.3(6) . . ?
C52 C51 C63 121.5(6) . . ?
C51 C52 C53 121.7(6) . . ?
C48 C53 C52 117.3(6) . . ?
C48 C53 C59 126.0(7) . . ?
C52 C53 C59 116.7(7) . . ?
C58 C55 C56 109.8(8) . . ?
C58 C55 C57 106.7(8) . . ?
C56 C55 C57 109.5(8) . . ?
C58 C55 C49 111.5(7) . . ?
C56 C55 C49 109.3(7) . . ?
C57 C55 C49 110.0(7) . . ?
C60 C59 C61 115.1(12) . . ?
C60 C59 C62 106.0(13) . . ?
C61 C59 C62 106.7(11) . . ?
C60 C59 C53 110.3(9) . . ?
C61 C59 C53 109.9(9) . . ?
C62 C59 C53 108.6(8) . . ?
N2 C63 C69 108.6(6) . . ?
N2 C63 C51 110.8(5) . . ?
C69 C63 C51 113.4(5) . . ?
C68 C65 C66 111.9(15) . . ?
C68 C65 C67 110.6(9) . . ?
C66 C65 C67 113.6(13) . . ?
C68 C65 S2 114.1(8) . . ?
C66 C65 S2 105.8(8) . . ?
C67 C65 S2 100.3(9) . . ?
C70 C69 C74 118.3(6) . . ?
C70 C69 C63 123.3(5) . . ?
C74 C69 C63 118.3(6) . . ?
C71 C70 C69 119.0(6) . . ?
C71 C70 P2 117.8(5) . . ?
C69 C70 P2 123.2(5) . . ?
C70 C71 C72 121.6(7) . . ?
C73 C72 C71 119.3(7) . . ?
C74 C73 C72 119.9(7) . . ?
C73 C74 C69 121.9(7) . . ?
C76 C75 C82 122.3(6) . . ?
C76 C75 Ir2 70.5(3) . . ?
C82 C75 Ir2 112.3(4) . . ?
C75 C76 C77 124.6(6) . . ?
C75 C76 Ir2 71.7(4) . . ?
C77 C76 Ir2 110.4(4) . . ?
C78 C77 C76 115.1(6) . . ?
C77 C78 C79 113.9(6) . . ?
C80 C79 C78 121.5(6) . . ?
C80 C79 Ir2 70.7(3) . . ?
C78 C79 Ir2 113.5(4) . . ?
C79 C80 C81 127.2(6) . . ?
C79 C80 Ir2 70.5(3) . . ?
C81 C80 Ir2 112.2(4) . . ?
C82 C81 C80 114.0(6) . . ?
C81 C82 C75 114.1(5) . . ?
C88 C83 C84 109.4(5) . . ?
C88 C83 P2 118.3(4) . . ?
C84 C83 P2 109.3(4) . . ?
C85 C84 C83 112.0(5) . . ?
C84 C85 C86 112.8(6) . . ?
C87 C86 C85 111.2(6) . . ?
C86 C87 C88 112.6(6) . . ?
C87 C88 C83 110.5(5) . . ?
C90 C89 C94 109.8(5) . . ?
C90 C89 P2 114.6(4) . . ?
C94 C89 P2 115.4(4) . . ?
C91 C90 C89 111.0(5) . . ?
C90 C91 C92 110.6(5) . . ?
C91 C92 C93 110.6(5) . . ?
C94 C93 C92 111.3(6) . . ?
C93 C94 C89 110.3(5) . . ?
C3 C4 C5 119.1(6) . . ?
C3 C4 C16 119.7(6) . . ?
C5 C4 C16 120.9(6) . . ?
C4 C5 C6 121.5(6) . . ?
C1 C6 C5 117.6(6) . . ?
C1 C6 C8 121.7(6) . . ?
C5 C6 C8 120.7(7) . . ?
C9 C8 C10 109.5(8) . . ?
C9 C8 C6 111.8(7) . . ?
C10 C8 C6 110.3(7) . . ?
C9 C8 C11 108.2(7) . . ?
C10 C8 C11 106.1(7) . . ?
C6 C8 C11 110.8(6) . . ?
C15 C12 C2 112.3(7) . . ?
C15 C12 C14 109.8(8) . . ?
C2 C12 C14 116.5(7) . . ?
C15 C12 C13 105.9(9) . . ?
C2 C12 C13 107.9(7) . . ?
C14 C12 C13 103.5(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 N1 C17 37.0(6) . . . . ?
C18 S1 N1 C17 -74.8(6) . . . . ?
O2 S1 N1 C16 -98.9(5) . . . . ?
C18 S1 N1 C16 149.3(5) . . . . ?
O4 S2 N2 C64 35.0(6) . . . . ?
C65 S2 N2 C64 -75.9(6) . . . . ?
O4 S2 N2 C63 -100.9(5) . . . . ?
C65 S2 N2 C63 148.2(5) . . . . ?
C7 O1 C1 C6 -105.1(8) . . . . ?
C7 O1 C1 C2 75.4(8) . . . . ?
C3 C2 C1 C6 10.6(10) . . . . ?
C12 C2 C1 C6 -162.5(7) . . . . ?
C3 C2 C1 O1 -170.0(6) . . . . ?
C12 C2 C1 O1 16.9(10) . . . . ?
C17 N1 C16 C22 63.8(7) . . . . ?
S1 N1 C16 C22 -158.9(4) . . . . ?
C17 N1 C16 C4 -170.4(6) . . . . ?
S1 N1 C16 C4 -33.1(6) . . . . ?
O2 S1 C18 C19 -42.1(9) . . . . ?
N1 S1 C18 C19 73.1(8) . . . . ?
O2 S1 C18 C21 -166.0(12) . . . . ?
N1 S1 C18 C21 -50.9(12) . . . . ?
O2 S1 C18 C20 74.0(8) . . . . ?
N1 S1 C18 C20 -170.9(8) . . . . ?
C1 C2 C3 C4 -5.3(10) . . . . ?
C12 C2 C3 C4 168.5(6) . . . . ?
N1 C16 C22 C23 35.8(7) . . . . ?
C4 C16 C22 C23 -87.8(7) . . . . ?
N1 C16 C22 C27 -142.3(6) . . . . ?
C4 C16 C22 C27 94.1(7) . . . . ?
C27 C22 C23 C24 -1.6(10) . . . . ?
C16 C22 C23 C24 -179.8(7) . . . . ?
C22 C23 C24 C25 3.4(12) . . . . ?
C23 C24 C25 C26 -4.1(12) . . . . ?
C24 C25 C26 C27 3.2(12) . . . . ?
C25 C26 C27 C22 -1.3(10) . . . . ?
C25 C26 C27 P1 178.1(6) . . . . ?
C23 C22 C27 C26 0.5(9) . . . . ?
C16 C22 C27 C26 178.6(6) . . . . ?
C23 C22 C27 P1 -178.9(5) . . . . ?
C16 C22 C27 P1 -0.8(9) . . . . ?
C28 P1 C27 C26 107.8(5) . . . . ?
C34 P1 C27 C26 -8.9(6) . . . . ?
Ir1 P1 C27 C26 -123.1(5) . . . . ?
C28 P1 C27 C22 -72.8(5) . . . . ?
C34 P1 C27 C22 170.5(5) . . . . ?
Ir1 P1 C27 C22 56.2(5) . . . . ?
C27 P1 C28 C29 -170.0(4) . . . . ?
C34 P1 C28 C29 -58.1(5) . . . . ?
Ir1 P1 C28 C29 68.0(5) . . . . ?
C27 P1 C28 C33 -40.8(5) . . . . ?
C34 P1 C28 C33 71.1(5) . . . . ?
Ir1 P1 C28 C33 -162.8(4) . . . . ?
C33 C28 C29 C30 58.8(7) . . . . ?
P1 C28 C29 C30 -168.7(4) . . . . ?
C28 C29 C30 C31 -58.3(8) . . . . ?
C29 C30 C31 C32 54.7(8) . . . . ?
C30 C31 C32 C33 -53.3(8) . . . . ?
C31 C32 C33 C28 55.3(8) . . . . ?
C29 C28 C33 C32 -57.5(8) . . . . ?
P1 C28 C33 C32 170.1(5) . . . . ?
C27 P1 C34 C35 -156.5(4) . . . . ?
C28 P1 C34 C35 94.0(5) . . . . ?
Ir1 P1 C34 C35 -39.5(5) . . . . ?
C27 P1 C34 C39 78.9(6) . . . . ?
C28 P1 C34 C39 -30.7(6) . . . . ?
Ir1 P1 C34 C39 -164.2(4) . . . . ?
C39 C34 C35 C36 -55.6(7) . . . . ?
P1 C34 C35 C36 174.5(5) . . . . ?
C34 C35 C36 C37 54.9(9) . . . . ?
C35 C36 C37 C38 -54.1(9) . . . . ?
C36 C37 C38 C39 55.7(9) . . . . ?
C37 C38 C39 C34 -57.8(8) . . . . ?
C35 C34 C39 C38 57.3(7) . . . . ?
P1 C34 C39 C38 -178.5(5) . . . . ?
C47 C40 C41 C42 50.9(8) . . . . ?
Ir1 C40 C41 C42 -30.4(7) . . . . ?
C40 C41 C42 C43 26.2(8) . . . . ?
C41 C42 C43 C44 -89.6(8) . . . . ?
C41 C42 C43 Ir1 -9.0(7) . . . . ?
C42 C43 C44 C45 2.5(10) . . . . ?
Ir1 C43 C44 C45 -103.6(6) . . . . ?
C42 C43 C44 Ir1 106.1(6) . . . . ?
C43 C44 C45 C46 47.1(8) . . . . ?
Ir1 C44 C45 C46 -34.9(7) . . . . ?
C44 C45 C46 C47 30.6(8) . . . . ?
C41 C40 C47 C46 2.6(9) . . . . ?
Ir1 C40 C47 C46 105.1(5) . . . . ?
C41 C40 C47 Ir1 -102.5(6) . . . . ?
C45 C46 C47 C40 -93.8(7) . . . . ?
C45 C46 C47 Ir1 -12.3(7) . . . . ?
C54 O3 C48 C53 80.5(9) . . . . ?
C54 O3 C48 C49 -101.5(8) . . . . ?
C53 C48 C49 C50 -5.7(10) . . . . ?
O3 C48 C49 C50 176.3(6) . . . . ?
C53 C48 C49 C55 174.1(6) . . . . ?
O3 C48 C49 C55 -3.9(10) . . . . ?
C48 C49 C50 C51 0.6(10) . . . . ?
C55 C49 C50 C51 -179.2(6) . . . . ?
C49 C50 C51 C52 3.3(10) . . . . ?
C49 C50 C51 C63 -173.4(6) . . . . ?
C50 C51 C52 C53 -2.3(10) . . . . ?
C63 C51 C52 C53 174.4(6) . . . . ?
O3 C48 C53 C52 -175.5(6) . . . . ?
C49 C48 C53 C52 6.5(10) . . . . ?
O3 C48 C53 C59 6.6(11) . . . . ?
C49 C48 C53 C59 -171.4(7) . . . . ?
C51 C52 C53 C48 -2.5(10) . . . . ?
C51 C52 C53 C59 175.7(7) . . . . ?
C50 C49 C55 C58 -0.4(11) . . . . ?
C48 C49 C55 C58 179.9(8) . . . . ?
C50 C49 C55 C56 121.2(7) . . . . ?
C48 C49 C55 C56 -58.5(9) . . . . ?
C50 C49 C55 C57 -118.5(8) . . . . ?
C48 C49 C55 C57 61.7(10) . . . . ?
C48 C53 C59 C60 18.2(14) . . . . ?
C52 C53 C59 C60 -159.7(11) . . . . ?
C48 C53 C59 C61 -109.8(12) . . . . ?
C52 C53 C59 C61 72.3(12) . . . . ?
C48 C53 C59 C62 133.9(10) . . . . ?
C52 C53 C59 C62 -44.0(12) . . . . ?
C64 N2 C63 C69 62.5(7) . . . . ?
S2 N2 C63 C69 -159.8(4) . . . . ?
C64 N2 C63 C51 -172.3(6) . . . . ?
S2 N2 C63 C51 -34.6(7) . . . . ?
C50 C51 C63 N2 89.4(7) . . . . ?
C52 C51 C63 N2 -87.2(7) . . . . ?
C50 C51 C63 C69 -148.1(6) . . . . ?
C52 C51 C63 C69 35.3(8) . . . . ?
O4 S2 C65 C68 -44.9(10) . . . . ?
N2 S2 C65 C68 70.6(10) . . . . ?
O4 S2 C65 C66 -168.3(12) . . . . ?
N2 S2 C65 C66 -52.8(13) . . . . ?
O4 S2 C65 C67 73.3(8) . . . . ?
N2 S2 C65 C67 -171.2(7) . . . . ?
N2 C63 C69 C70 -140.0(6) . . . . ?
C51 C63 C69 C70 96.4(7) . . . . ?
N2 C63 C69 C74 38.2(7) . . . . ?
C51 C63 C69 C74 -85.5(7) . . . . ?
C74 C69 C70 C71 -0.1(9) . . . . ?
C63 C69 C70 C71 178.0(6) . . . . ?
C74 C69 C70 P2 -178.1(5) . . . . ?
C63 C69 C70 P2 0.1(9) . . . . ?
C83 P2 C70 C71 -3.6(6) . . . . ?
C89 P2 C70 C71 112.8(6) . . . . ?
Ir2 P2 C70 C71 -117.6(5) . . . . ?
C83 P2 C70 C69 174.4(5) . . . . ?
C89 P2 C70 C69 -69.2(6) . . . . ?
Ir2 P2 C70 C69 60.4(6) . . . . ?
C69 C70 C71 C72 0.7(10) . . . . ?
P2 C70 C71 C72 178.8(6) . . . . ?
C70 C71 C72 C73 -0.4(12) . . . . ?
C71 C72 C73 C74 -0.5(12) . . . . ?
C72 C73 C74 C69 1.1(12) . . . . ?
C70 C69 C74 C73 -0.8(10) . . . . ?
C63 C69 C74 C73 -179.0(7) . . . . ?
C82 C75 C76 C77 2.1(9) . . . . ?
Ir2 C75 C76 C77 -102.6(6) . . . . ?
C82 C75 C76 Ir2 104.6(6) . . . . ?
C75 C76 C77 C78 55.6(10) . . . . ?
Ir2 C76 C77 C78 -25.8(9) . . . . ?
C76 C77 C78 C79 20.5(11) . . . . ?
C77 C78 C79 C80 -85.7(9) . . . . ?
C77 C78 C79 Ir2 -4.7(9) . . . . ?
C78 C79 C80 C81 2.9(10) . . . . ?
Ir2 C79 C80 C81 -103.5(6) . . . . ?
C78 C79 C80 Ir2 106.4(6) . . . . ?
C79 C80 C81 C82 52.3(10) . . . . ?
Ir2 C80 C81 C82 -29.5(9) . . . . ?
C80 C81 C82 C75 24.6(10) . . . . ?
C76 C75 C82 C81 -88.7(9) . . . . ?
Ir2 C75 C82 C81 -8.4(9) . . . . ?
C70 P2 C83 C88 74.3(5) . . . . ?
C89 P2 C83 C88 -36.5(6) . . . . ?
Ir2 P2 C83 C88 -169.0(4) . . . . ?
C70 P2 C83 C84 -159.7(4) . . . . ?
C89 P2 C83 C84 89.6(4) . . . . ?
Ir2 P2 C83 C84 -42.9(4) . . . . ?
C88 C83 C84 C85 -53.9(7) . . . . ?
P2 C83 C84 C85 175.1(5) . . . . ?
C83 C84 C85 C86 53.4(10) . . . . ?
C84 C85 C86 C87 -53.6(10) . . . . ?
C85 C86 C87 C88 55.7(9) . . . . ?
C86 C87 C88 C83 -57.6(8) . . . . ?
C84 C83 C88 C87 55.2(7) . . . . ?
P2 C83 C88 C87 -178.8(5) . . . . ?
C70 P2 C89 C90 -167.5(4) . . . . ?
C83 P2 C89 C90 -54.5(5) . . . . ?
Ir2 P2 C89 C90 69.9(5) . . . . ?
C70 P2 C89 C94 -38.5(5) . . . . ?
C83 P2 C89 C94 74.5(5) . . . . ?
Ir2 P2 C89 C94 -161.1(4) . . . . ?
C94 C89 C90 C91 58.9(7) . . . . ?
P2 C89 C90 C91 -169.4(4) . . . . ?
C89 C90 C91 C92 -57.8(7) . . . . ?
C90 C91 C92 C93 55.5(8) . . . . ?
C91 C92 C93 C94 -55.6(8) . . . . ?
C92 C93 C94 C89 56.8(7) . . . . ?
C90 C89 C94 C93 -58.1(7) . . . . ?
P2 C89 C94 C93 170.6(5) . . . . ?
C2 C3 C4 C5 -1.0(10) . . . . ?
C2 C3 C4 C16 -175.2(6) . . . . ?
N1 C16 C4 C3 89.5(7) . . . . ?
C22 C16 C4 C3 -148.0(6) . . . . ?
N1 C16 C4 C5 -84.5(7) . . . . ?
C22 C16 C4 C5 38.0(8) . . . . ?
C3 C4 C5 C6 2.6(10) . . . . ?
C16 C4 C5 C6 176.7(6) . . . . ?
O1 C1 C6 C5 171.3(6) . . . . ?
C2 C1 C6 C5 -9.3(10) . . . . ?
O1 C1 C6 C8 -11.3(10) . . . . ?
C2 C1 C6 C8 168.1(6) . . . . ?
C4 C5 C6 C1 2.4(10) . . . . ?
C4 C5 C6 C8 -175.1(6) . . . . ?
C1 C6 C8 C9 67.2(10) . . . . ?
C5 C6 C8 C9 -115.4(8) . . . . ?
C1 C6 C8 C10 -54.8(10) . . . . ?
C5 C6 C8 C10 122.6(8) . . . . ?
C1 C6 C8 C11 -172.0(7) . . . . ?
C5 C6 C8 C11 5.4(9) . . . . ?
C3 C2 C12 C15 73.3(10) . . . . ?
C1 C2 C12 C15 -113.6(9) . . . . ?
C3 C2 C12 C14 -158.8(8) . . . . ?
C1 C2 C12 C14 14.2(12) . . . . ?
C3 C2 C12 C13 -43.1(9) . . . . ?
C1 C2 C12 C13 130.0(8) . . . . ?

_refine_diff_density_max         1.816
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.085




